@MOLECULE FDBD00001 289 294 0 0 0 SMALL USER_CHARGES @ATOM 1 N -32.4284 -25.3549 -0.4548 N.pl3 1 UNK -0.2919 2 C -31.4232 -24.7110 -0.0599 C.cat 1 UNK 0.3410 3 N1 -30.2347 -25.1838 -0.2899 N.pl3 1 UNK -0.2919 4 N2 -31.5471 -23.5809 0.5737 N.pl3 1 UNK -0.2787 5 C1 -32.8541 -23.0121 0.8503 C.3 1 UNK 0.0646 6 C2 -33.0329 -21.7215 0.0303 C.3 1 UNK -0.0201 7 C3 -32.0705 -20.6409 0.5551 C.3 1 UNK -0.0231 8 C4 -32.1509 -19.3975 -0.3518 C.3 1 UNK 0.0997 9 N3 -33.4867 -18.8214 -0.3705 N.am 1 UNK -0.3025 10 C5 -34.0873 -18.4658 0.7844 C.2 1 UNK 0.2342 11 O -33.5844 -18.5946 1.8888 O.2 1 UNK -0.2738 12 C6 -35.4580 -17.8658 0.6655 C.3 1 UNK 0.1024 13 C7 -36.4343 -18.9256 0.1182 C.3 1 UNK -0.0243 14 C8 -36.7238 -18.5770 -1.3588 C.3 1 UNK -0.0350 15 C9 -36.1472 -17.1729 -1.6278 C.3 1 UNK 0.0157 16 N4 -35.4505 -16.8791 -0.3934 N.am 1 UNK -0.2853 17 C10 -34.7903 -15.7112 -0.2259 C.2 1 UNK 0.2646 18 O1 -34.1880 -15.4373 0.7996 O.2 1 UNK -0.2694 19 C11 -34.7893 -14.6915 -1.3333 C.3 1 UNK 0.0574 20 N5 -34.1160 -15.2346 -2.5226 N.4 1 UNK 0.2276 21 C12 -36.2157 -14.2273 -1.6963 C.3 1 UNK 0.0241 22 C13 -37.0091 -13.9088 -0.4337 C.ar 1 UNK -0.0415 23 C14 -37.8634 -14.8718 0.1102 C.ar 1 UNK -0.0584 24 C15 -38.5748 -14.5935 1.2798 C.ar 1 UNK -0.0615 25 C16 -38.4418 -13.3479 1.8997 C.ar 1 UNK -0.0617 26 C17 -37.5998 -12.3798 1.3459 C.ar 1 UNK -0.0615 27 C18 -36.8827 -12.6602 0.1797 C.ar 1 UNK -0.0584 28 C19 -31.0907 -18.3896 0.0083 C.2 1 UNK 0.2365 29 O2 -31.4242 -17.3093 0.4687 O.2 1 UNK -0.2735 30 N6 -29.7966 -18.7199 -0.1989 N.am 1 UNK -0.2884 31 C20 -29.4393 -20.0070 -0.7589 C.3 1 UNK 0.0156 32 C21 -27.8991 -19.9592 -0.7350 C.3 1 UNK -0.0350 33 C22 -27.4845 -18.6673 0.0027 C.3 1 UNK -0.0243 34 C23 -28.7416 -17.7852 0.1392 C.3 1 UNK 0.1023 35 C24 -28.6621 -16.6597 -0.8599 C.2 1 UNK 0.2340 36 O3 -29.4259 -16.6472 -1.8116 O.2 1 UNK -0.2738 37 N7 -27.7466 -15.6851 -0.6798 N.am 1 UNK -0.3052 38 C25 -26.8716 -15.7190 0.4792 C.3 1 UNK 0.0882 39 C26 -25.5915 -14.9989 0.1679 C.2 1 UNK 0.2306 40 O4 -25.6118 -13.7987 -0.0526 O.2 1 UNK -0.2741 41 N8 -24.4696 -15.7458 0.1526 N.am 1 UNK -0.3054 42 C27 -23.1992 -15.1056 -0.1455 C.3 1 UNK 0.0882 43 C28 -22.0777 -16.1067 -0.1176 C.2 1 UNK 0.2306 44 O5 -22.3167 -17.2952 -0.2640 O.2 1 UNK -0.2741 45 N9 -20.8378 -15.6129 0.0724 N.am 1 UNK -0.3054 46 C29 -19.7107 -16.5280 0.1019 C.3 1 UNK 0.0882 47 C30 -18.4249 -15.7543 0.1314 C.2 1 UNK 0.2306 48 O6 -17.9742 -15.3742 1.2007 O.2 1 UNK -0.2741 49 N10 -17.8330 -15.5275 -1.0573 N.am 1 UNK -0.3054 50 C31 -16.5749 -14.8005 -1.0978 C.3 1 UNK 0.0882 51 C32 -15.4065 -15.7281 -0.9144 C.2 1 UNK 0.2308 52 O7 -15.5745 -16.9374 -0.9216 O.2 1 UNK -0.2741 53 N11 -14.2039 -15.1430 -0.7480 N.am 1 UNK -0.3022 54 C33 -13.0294 -15.9819 -0.5792 C.3 1 UNK 0.1076 55 C34 -13.0757 -16.7083 0.7788 C.3 1 UNK 0.0506 56 C35 -12.7899 -18.1679 0.5767 C.2 1 UNK 0.2127 57 N12 -11.5576 -18.5038 0.1540 N.am 1 UNK -0.3293 58 O8 -13.6613 -18.9921 0.7986 O.2 1 UNK -0.2760 59 C36 -11.7634 -15.1783 -0.6784 C.2 1 UNK 0.2342 60 O9 -11.8078 -13.9609 -0.7580 O.2 1 UNK -0.2738 61 N13 -10.6175 -15.8866 -0.6751 N.am 1 UNK -0.3052 62 C37 -9.3514 -15.1837 -0.7795 C.3 1 UNK 0.0882 63 C38 -8.2081 -16.1317 -0.5533 C.2 1 UNK 0.2308 64 O10 -8.3915 -17.3381 -0.6003 O.2 1 UNK -0.2741 65 N14 -7.0097 -15.5695 -0.3021 N.am 1 UNK -0.3024 66 C39 -5.8661 -16.4317 -0.0584 C.3 1 UNK 0.1044 67 C40 -5.4270 -17.1478 -1.3514 C.3 1 UNK 0.0138 68 C41 -4.4746 -18.2646 -1.0317 C.2 1 UNK 0.0440 69 O11 -4.9492 -19.3317 -0.5597 O.co2 1 UNK -0.5497 70 O12 -3.2490 -18.0808 -1.2601 O.co2 1 UNK -0.5497 71 C42 -4.7078 -15.6611 0.5081 C.2 1 UNK 0.2343 72 O13 -4.6720 -14.4428 0.4422 O.2 1 UNK -0.2738 73 N15 -3.7477 -16.4173 1.0718 N.am 1 UNK -0.3022 74 C43 -2.5425 -15.7975 1.5928 C.3 1 UNK 0.1034 75 C44 -1.8003 -16.8578 2.4323 C.3 1 UNK -0.0007 76 C45 -1.6803 -18.1498 1.6290 C.ar 1 UNK -0.0451 77 C46 -0.6395 -18.3054 0.7098 C.ar 1 UNK -0.0585 78 C47 -0.5643 -19.4587 -0.0741 C.ar 1 UNK -0.0615 79 C48 -1.5225 -20.4654 0.0716 C.ar 1 UNK -0.0617 80 C49 -2.5370 -20.3299 1.0232 C.ar 1 UNK -0.0615 81 C50 -2.6134 -19.1744 1.8050 C.ar 1 UNK -0.0585 82 C51 -1.6403 -15.3485 0.4745 C.2 1 UNK 0.2343 83 O14 -1.9657 -15.5236 -0.6893 O.2 1 UNK -0.2738 84 N16 -0.4820 -14.7687 0.8478 N.am 1 UNK -0.3025 85 C52 0.4750 -14.3566 -0.1668 C.3 1 UNK 0.0997 86 C53 1.0156 -15.6058 -0.8930 C.3 1 UNK -0.0209 87 C54 1.7313 -16.5336 0.1071 C.3 1 UNK -0.0111 88 C55 3.1120 -16.8414 -0.3889 C.2 1 UNK 0.0418 89 O15 3.3152 -17.9659 -0.9171 O.co2 1 UNK -0.5498 90 O16 3.9998 -15.9625 -0.2396 O.co2 1 UNK -0.5498 91 C56 1.6199 -13.6163 0.4709 C.2 1 UNK 0.2340 92 O17 1.5802 -13.3338 1.6582 O.2 1 UNK -0.2738 93 N17 2.6608 -13.3124 -0.3295 N.am 1 UNK -0.3025 94 C57 3.7984 -12.6132 0.2406 C.3 1 UNK 0.0997 95 C58 3.6669 -11.0890 0.0639 C.3 1 UNK -0.0209 96 C59 3.6029 -10.7416 -1.4349 C.3 1 UNK -0.0111 97 C60 4.1053 -9.3442 -1.6411 C.2 1 UNK 0.0418 98 O18 5.3433 -9.1793 -1.8032 O.co2 1 UNK -0.5498 99 O19 3.2604 -8.4103 -1.6539 O.co2 1 UNK -0.5498 100 C61 5.0994 -13.1087 -0.3244 C.2 1 UNK 0.2340 101 O20 5.1277 -13.6922 -1.3963 O.2 1 UNK -0.2738 102 N18 6.1885 -12.8684 0.4298 N.am 1 UNK -0.3022 103 C62 7.4808 -13.3804 0.0047 C.3 1 UNK 0.1022 104 C63 7.6937 -14.8034 0.5646 C.3 1 UNK -0.0171 105 C64 7.2834 -14.8691 2.0499 C.3 1 UNK -0.0603 106 C65 6.8964 -15.8267 -0.2662 C.3 1 UNK -0.0512 107 C66 7.1906 -17.2573 0.2242 C.3 1 UNK -0.0650 108 C67 8.5910 -12.4897 0.4979 C.2 1 UNK 0.2368 109 O21 8.3230 -11.5628 1.2461 O.2 1 UNK -0.2735 110 N19 9.8539 -12.7547 0.0969 N.am 1 UNK -0.2884 111 C68 10.1343 -13.8544 -0.8033 C.3 1 UNK 0.0156 112 C69 11.6749 -13.8979 -0.7819 C.3 1 UNK -0.0350 113 C70 12.1453 -12.8902 0.2898 C.3 1 UNK -0.0243 114 C71 10.9572 -11.9552 0.5893 C.3 1 UNK 0.1023 115 C72 11.1147 -10.6937 -0.2145 C.2 1 UNK 0.2342 116 O22 10.2346 -10.3299 -0.9786 O.2 1 UNK -0.2738 117 N20 12.2703 -10.0265 -0.0306 N.am 1 UNK -0.3025 118 C73 12.5187 -8.8084 -0.7809 C.3 1 UNK 0.0997 119 C74 14.0448 -8.6314 -0.8905 C.3 1 UNK -0.0209 120 C75 14.6237 -9.7174 -1.8153 C.3 1 UNK -0.0111 121 C76 15.3307 -10.7528 -0.9925 C.2 1 UNK 0.0418 122 O23 14.6961 -11.7945 -0.6806 O.co2 1 UNK -0.5498 123 O24 16.5258 -10.5319 -0.6658 O.co2 1 UNK -0.5498 124 C77 11.9208 -7.6181 -0.0817 C.2 1 UNK 0.2340 125 O25 11.0623 -7.7750 0.7723 O.2 1 UNK -0.2738 126 N21 12.3968 -6.4119 -0.4523 N.am 1 UNK -0.3025 127 C78 11.8894 -5.2113 0.1905 C.3 1 UNK 0.0997 128 C79 12.1987 -5.2472 1.7005 C.3 1 UNK -0.0209 129 C80 11.0416 -4.5921 2.4777 C.3 1 UNK -0.0111 130 C81 9.8243 -5.4676 2.4016 C.2 1 UNK 0.0418 131 O26 9.7001 -6.3840 3.2577 O.co2 1 UNK -0.5498 132 O27 8.9837 -5.2336 1.4931 O.co2 1 UNK -0.5498 133 C82 12.5207 -3.9856 -0.4080 C.2 1 UNK 0.2340 134 O28 13.3639 -4.0937 -1.2844 O.2 1 UNK -0.2738 135 N22 12.1037 -2.8016 0.0822 N.am 1 UNK -0.3022 136 C83 12.7109 -1.5786 -0.4131 C.3 1 UNK 0.1034 137 C84 14.1387 -1.4437 0.1641 C.3 1 UNK -0.0007 138 C85 14.6919 -0.0377 -0.0498 C.ar 1 UNK -0.0449 139 C86 14.7351 0.8616 1.0200 C.ar 1 UNK -0.0551 140 C87 15.1590 2.1747 0.8091 C.ar 1 UNK -0.0199 141 C88 15.5518 2.5867 -0.4678 C.ar 1 UNK 0.1169 142 O29 15.9335 3.9055 -0.6842 O.3 1 UNK -0.5068 143 C89 15.5600 1.6738 -1.5241 C.ar 1 UNK -0.0199 144 C90 15.1423 0.3575 -1.3122 C.ar 1 UNK -0.0551 145 C91 11.8650 -0.3826 -0.0694 C.2 1 UNK 0.2342 146 O30 10.9871 -0.4590 0.7754 O.2 1 UNK -0.2738 147 N23 12.1584 0.7423 -0.7491 N.am 1 UNK -0.3058 148 C92 11.4783 1.9780 -0.4165 C.3 1 UNK 0.0629 149 C93 12.3750 3.1483 -0.8610 C.3 1 UNK -0.0269 150 C94 12.2103 4.3412 0.0992 C.3 1 UNK -0.0447 151 C95 13.0653 5.5167 -0.4083 C.3 1 UNK -0.0626 152 C96 12.6825 3.9490 1.5122 C.3 1 UNK -0.0626 153 C97 10.1518 2.0517 -1.1155 C.2 1 UNK 0.0620 154 O31 9.1408 2.3439 -0.4234 O.co2 1 UNK -0.5479 155 O32 10.1142 1.8120 -2.3524 O.co2 1 UNK -0.5479 156 H -32.3103 -26.2078 -0.9322 H 1 UNK 0.2545 157 H1 -33.3336 -25.0062 -0.2866 H 1 UNK 0.2545 158 H2 -30.1287 -26.0377 -0.7683 H 1 UNK 0.2545 159 H3 -29.4404 -24.6881 0.0142 H 1 UNK 0.2545 160 H4 -30.7395 -23.1028 0.8710 H 1 UNK 0.2578 161 H5 -32.9319 -22.7862 1.8933 H 1 UNK 0.0655 162 H6 -33.6145 -23.7152 0.5813 H 1 UNK 0.0655 163 H7 -34.0414 -21.3765 0.1241 H 1 UNK 0.0296 164 H8 -32.8176 -21.9207 -0.9987 H 1 UNK 0.0296 165 H9 -31.0705 -21.0214 0.5509 H 1 UNK 0.0289 166 H10 -32.3457 -20.3726 1.5537 H 1 UNK 0.0289 167 H11 -31.9513 -19.7151 -1.3539 H 1 UNK 0.0594 168 H12 -33.9534 -18.6907 -1.2274 H 1 UNK 0.1495 169 H13 -35.7296 -17.4793 1.6256 H 1 UNK 0.0597 170 H14 -37.3437 -18.9093 0.6818 H 1 UNK 0.0288 171 H15 -36.0086 -19.9041 0.1965 H 1 UNK 0.0288 172 H16 -37.7794 -18.5776 -1.5337 H 1 UNK 0.0281 173 H17 -36.2759 -19.2983 -2.0100 H 1 UNK 0.0281 174 H18 -36.9268 -16.4631 -1.8103 H 1 UNK 0.0465 175 H19 -35.5195 -17.1279 -2.4932 H 1 UNK 0.0465 176 H20 -34.2534 -13.8356 -0.9796 H 1 UNK 0.0952 177 H21 -34.6270 -16.0505 -2.8597 H 1 UNK 0.2002 178 H22 -33.1634 -15.5065 -2.2796 H 1 UNK 0.2002 179 H23 -34.0906 -14.5235 -3.2534 H 1 UNK 0.2002 180 H24 -36.7124 -15.0051 -2.2378 H 1 UNK 0.0373 181 H25 -36.1507 -13.3443 -2.2971 H 1 UNK 0.0373 182 H26 -37.9687 -15.7884 -0.3521 H 1 UNK 0.0620 183 H27 -39.1988 -15.3079 1.6863 H 1 UNK 0.0618 184 H28 -38.9649 -13.1433 2.7655 H 1 UNK 0.0618 185 H29 -37.5075 -11.4570 1.7986 H 1 UNK 0.0618 186 H30 -36.2601 -11.9453 -0.2281 H 1 UNK 0.0620 187 H31 -29.8083 -20.1109 -1.7579 H 1 UNK 0.0465 188 H32 -29.8507 -20.8367 -0.2228 H 1 UNK 0.0465 189 H33 -27.5187 -19.9466 -1.7350 H 1 UNK 0.0281 190 H34 -27.5037 -20.8200 -0.2374 H 1 UNK 0.0281 191 H35 -26.7352 -18.1504 -0.5597 H 1 UNK 0.0288 192 H36 -27.0804 -18.8977 0.9663 H 1 UNK 0.0288 193 H37 -28.8780 -17.3279 1.0969 H 1 UNK 0.0597 194 H38 -27.6717 -14.9522 -1.3328 H 1 UNK 0.1492 195 H39 -26.6552 -16.7360 0.7319 H 1 UNK 0.0558 196 H40 -27.3566 -15.2393 1.3036 H 1 UNK 0.0558 197 H41 -24.5101 -16.7113 0.3407 H 1 UNK 0.1492 198 H42 -23.0095 -14.3458 0.5837 H 1 UNK 0.0558 199 H43 -23.2523 -14.6770 -1.1245 H 1 UNK 0.0558 200 H44 -20.6984 -14.6454 0.1895 H 1 UNK 0.1492 201 H45 -19.7328 -17.1462 -0.7711 H 1 UNK 0.0558 202 H46 -19.7750 -17.1378 0.9788 H 1 UNK 0.0558 203 H47 -18.2480 -15.8506 -1.8895 H 1 UNK 0.1492 204 H48 -16.5678 -14.0709 -0.3152 H 1 UNK 0.0558 205 H49 -16.4865 -14.3282 -2.0538 H 1 UNK 0.0558 206 H50 -14.1223 -14.1619 -0.7409 H 1 UNK 0.1495 207 H51 -13.0341 -16.7047 -1.3682 H 1 UNK 0.0599 208 H52 -14.0470 -16.5919 1.2124 H 1 UNK 0.0381 209 H53 -12.3401 -16.2885 1.4326 H 1 UNK 0.0381 210 H54 -10.8862 -17.8032 -0.0122 H 1 UNK 0.1449 211 H55 -11.3272 -19.4502 0.0109 H 1 UNK 0.1449 212 H56 -10.6383 -16.8682 -0.6028 H 1 UNK 0.1492 213 H57 -9.3170 -14.4074 -0.0439 H 1 UNK 0.0558 214 H58 -9.2664 -14.7638 -1.7600 H 1 UNK 0.0558 215 H59 -6.9106 -14.5902 -0.2840 H 1 UNK 0.1495 216 H60 -6.1725 -17.1639 0.6591 H 1 UNK 0.0598 217 H61 -4.9429 -16.4451 -1.9970 H 1 UNK 0.0348 218 H62 -6.2908 -17.5548 -1.8342 H 1 UNK 0.0348 219 H63 -3.8629 -17.3932 1.1310 H 1 UNK 0.1495 220 H64 -2.8053 -14.9411 2.1780 H 1 UNK 0.0598 221 H65 -2.3471 -17.0469 3.3324 H 1 UNK 0.0336 222 H66 -0.8229 -16.4983 2.6777 H 1 UNK 0.0336 223 H67 0.0746 -17.5671 0.6101 H 1 UNK 0.0620 224 H68 0.1985 -19.5675 -0.7606 H 1 UNK 0.0618 225 H69 -1.4810 -21.3080 -0.5228 H 1 UNK 0.0618 226 H70 -3.2303 -21.0840 1.1486 H 1 UNK 0.0618 227 H71 -3.3588 -19.0779 2.5121 H 1 UNK 0.0620 228 H72 -0.2851 -14.6251 1.8016 H 1 UNK 0.1495 229 H73 -0.0122 -13.7100 -0.8665 H 1 UNK 0.0595 230 H74 1.7071 -15.3025 -1.6511 H 1 UNK 0.0291 231 H75 0.1972 -16.1341 -1.3357 H 1 UNK 0.0291 232 H76 1.1779 -17.4439 0.2066 H 1 UNK 0.0325 233 H77 1.7964 -16.0471 1.0579 H 1 UNK 0.0325 234 H78 2.6500 -13.5597 -1.2824 H 1 UNK 0.1495 235 H79 3.8019 -12.8249 1.2894 H 1 UNK 0.0595 236 H80 4.5137 -10.6059 0.5047 H 1 UNK 0.0291 237 H81 2.7708 -10.7537 0.5430 H 1 UNK 0.0291 238 H82 2.5909 -10.8115 -1.7752 H 1 UNK 0.0325 239 H83 4.2110 -11.4266 -1.9881 H 1 UNK 0.0325 240 H84 6.1102 -12.3498 1.2630 H 1 UNK 0.1495 241 H85 7.4962 -13.4042 -1.0649 H 1 UNK 0.0597 242 H86 8.7336 -15.0458 0.4957 H 1 UNK 0.0321 243 H87 6.2448 -14.6298 2.1439 H 1 UNK 0.0233 244 H88 7.8635 -14.1670 2.6116 H 1 UNK 0.0233 245 H89 7.4573 -15.8561 2.4247 H 1 UNK 0.0233 246 H90 7.1769 -15.7414 -1.2953 H 1 UNK 0.0266 247 H91 5.8510 -15.6279 -0.1541 H 1 UNK 0.0266 248 H92 8.2348 -17.4640 0.1153 H 1 UNK 0.0230 249 H93 6.6261 -17.9566 -0.3565 H 1 UNK 0.0230 250 H94 6.9152 -17.3449 1.2544 H 1 UNK 0.0230 251 H95 9.7642 -13.6558 -1.7874 H 1 UNK 0.0465 252 H96 9.6718 -14.7759 -0.5173 H 1 UNK 0.0465 253 H97 12.0628 -13.6218 -1.7401 H 1 UNK 0.0281 254 H98 12.0240 -14.8837 -0.5556 H 1 UNK 0.0281 255 H99 12.9742 -12.3230 -0.0791 H 1 UNK 0.0288 256 H100 12.4612 -13.3988 1.1766 H 1 UNK 0.0288 257 H101 10.8484 -11.6500 1.6091 H 1 UNK 0.0597 258 H102 12.9410 -10.3620 0.6073 H 1 UNK 0.1495 259 H103 12.0694 -8.8799 -1.7494 H 1 UNK 0.0595 260 H104 14.4845 -8.7191 0.0810 H 1 UNK 0.0291 261 H105 14.2630 -7.6654 -1.2956 H 1 UNK 0.0291 262 H106 15.3160 -9.2716 -2.4985 H 1 UNK 0.0325 263 H107 13.8287 -10.1796 -2.3623 H 1 UNK 0.0325 264 H108 13.0840 -6.3451 -1.1542 H 1 UNK 0.1495 265 H109 10.8308 -5.1743 0.0389 H 1 UNK 0.0595 266 H110 13.1050 -4.7115 1.8917 H 1 UNK 0.0291 267 H111 12.3109 -6.2630 2.0174 H 1 UNK 0.0291 268 H112 10.8206 -3.6369 2.0491 H 1 UNK 0.0325 269 H113 11.3266 -4.4681 3.5016 H 1 UNK 0.0325 270 H114 11.3971 -2.7661 0.7668 H 1 UNK 0.1495 271 H115 12.7750 -1.6240 -1.4802 H 1 UNK 0.0598 272 H116 14.7797 -2.1485 -0.3230 H 1 UNK 0.0336 273 H117 14.0974 -1.6342 1.2162 H 1 UNK 0.0336 274 H118 14.4539 0.5549 1.9644 H 1 UNK 0.0621 275 H119 15.1825 2.8418 1.5962 H 1 UNK 0.0654 276 H120 15.9276 4.5174 0.0254 H 1 UNK 0.2921 277 H121 15.8744 1.9711 -2.4610 H 1 UNK 0.0654 278 H122 15.1664 -0.3228 -2.0879 H 1 UNK 0.0621 279 H123 12.8310 0.7253 -1.4678 H 1 UNK 0.1494 280 H124 11.2984 2.0247 0.6372 H 1 UNK 0.0560 281 H125 12.0979 3.4498 -1.8496 H 1 UNK 0.0289 282 H126 13.3962 2.8292 -0.8483 H 1 UNK 0.0289 283 H127 11.1790 4.6239 0.1374 H 1 UNK 0.0296 284 H128 14.0933 5.2216 -0.4419 H 1 UNK 0.0232 285 H129 12.9549 6.3500 0.2538 H 1 UNK 0.0232 286 H130 12.7420 5.7954 -1.3895 H 1 UNK 0.0232 287 H131 13.7137 3.6656 1.4778 H 1 UNK 0.0232 288 H132 12.0982 3.1263 1.8680 H 1 UNK 0.0232 289 H133 12.5636 4.7827 2.1722 H 1 UNK 0.0232 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 28 1 10 9 10 am 11 10 11 2 12 10 12 1 13 12 13 1 14 12 16 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 am 19 17 18 2 20 17 19 1 21 19 20 1 22 19 21 1 23 21 22 1 24 22 23 ar 25 22 27 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 28 29 2 31 28 30 am 32 30 31 1 33 30 34 1 34 31 32 1 35 32 33 1 36 33 34 1 37 34 35 1 38 35 36 2 39 35 37 am 40 37 38 1 41 38 39 1 42 39 40 2 43 39 41 am 44 41 42 1 45 42 43 1 46 43 44 2 47 43 45 am 48 45 46 1 49 46 47 1 50 47 48 2 51 47 49 am 52 49 50 1 53 50 51 1 54 51 52 2 55 51 53 am 56 53 54 1 57 54 55 1 58 54 59 1 59 55 56 1 60 56 57 am 61 56 58 2 62 59 60 2 63 59 61 am 64 61 62 1 65 62 63 1 66 63 64 2 67 63 65 am 68 65 66 1 69 66 67 1 70 66 71 1 71 67 68 1 72 68 69 ar 73 68 70 ar 74 71 72 2 75 71 73 am 76 73 74 1 77 74 75 1 78 74 82 1 79 75 76 1 80 76 77 ar 81 76 81 ar 82 77 78 ar 83 78 79 ar 84 79 80 ar 85 80 81 ar 86 82 83 2 87 82 84 am 88 84 85 1 89 85 86 1 90 85 91 1 91 86 87 1 92 87 88 1 93 88 89 ar 94 88 90 ar 95 91 92 2 96 91 93 am 97 93 94 1 98 94 95 1 99 94 100 1 100 95 96 1 101 96 97 1 102 97 98 ar 103 97 99 ar 104 100 101 2 105 100 102 am 106 102 103 1 107 103 104 1 108 103 108 1 109 104 105 1 110 104 106 1 111 106 107 1 112 108 109 2 113 108 110 am 114 110 111 1 115 110 114 1 116 111 112 1 117 112 113 1 118 113 114 1 119 114 115 1 120 115 116 2 121 115 117 am 122 117 118 1 123 118 119 1 124 118 124 1 125 119 120 1 126 120 121 1 127 121 122 ar 128 121 123 ar 129 124 125 2 130 124 126 am 131 126 127 1 132 127 128 1 133 127 133 1 134 128 129 1 135 129 130 1 136 130 131 ar 137 130 132 ar 138 133 134 2 139 133 135 am 140 135 136 1 141 136 137 1 142 136 145 1 143 137 138 1 144 138 139 ar 145 138 144 ar 146 139 140 ar 147 140 141 ar 148 141 142 1 149 141 143 ar 150 143 144 ar 151 145 146 2 152 145 147 am 153 147 148 1 154 148 149 1 155 148 153 1 156 149 150 1 157 150 151 1 158 150 152 1 159 153 154 ar 160 153 155 ar 161 1 156 1 162 1 157 1 163 3 158 1 164 3 159 1 165 4 160 1 166 5 161 1 167 5 162 1 168 6 163 1 169 6 164 1 170 7 165 1 171 7 166 1 172 8 167 1 173 9 168 1 174 12 169 1 175 13 170 1 176 13 171 1 177 14 172 1 178 14 173 1 179 15 174 1 180 15 175 1 181 19 176 1 182 20 177 1 183 20 178 1 184 20 179 1 185 21 180 1 186 21 181 1 187 23 182 1 188 24 183 1 189 25 184 1 190 26 185 1 191 27 186 1 192 31 187 1 193 31 188 1 194 32 189 1 195 32 190 1 196 33 191 1 197 33 192 1 198 34 193 1 199 37 194 1 200 38 195 1 201 38 196 1 202 41 197 1 203 42 198 1 204 42 199 1 205 45 200 1 206 46 201 1 207 46 202 1 208 49 203 1 209 50 204 1 210 50 205 1 211 53 206 1 212 54 207 1 213 55 208 1 214 55 209 1 215 57 210 1 216 57 211 1 217 61 212 1 218 62 213 1 219 62 214 1 220 65 215 1 221 66 216 1 222 67 217 1 223 67 218 1 224 73 219 1 225 74 220 1 226 75 221 1 227 75 222 1 228 77 223 1 229 78 224 1 230 79 225 1 231 80 226 1 232 81 227 1 233 84 228 1 234 85 229 1 235 86 230 1 236 86 231 1 237 87 232 1 238 87 233 1 239 93 234 1 240 94 235 1 241 95 236 1 242 95 237 1 243 96 238 1 244 96 239 1 245 102 240 1 246 103 241 1 247 104 242 1 248 105 243 1 249 105 244 1 250 105 245 1 251 106 246 1 252 106 247 1 253 107 248 1 254 107 249 1 255 107 250 1 256 111 251 1 257 111 252 1 258 112 253 1 259 112 254 1 260 113 255 1 261 113 256 1 262 114 257 1 263 117 258 1 264 118 259 1 265 119 260 1 266 119 261 1 267 120 262 1 268 120 263 1 269 126 264 1 270 127 265 1 271 128 266 1 272 128 267 1 273 129 268 1 274 129 269 1 275 135 270 1 276 136 271 1 277 137 272 1 278 137 273 1 279 139 274 1 280 140 275 1 281 142 276 1 282 143 277 1 283 144 278 1 284 147 279 1 285 148 280 1 286 149 281 1 287 149 282 1 288 150 283 1 289 151 284 1 290 151 285 1 291 151 286 1 292 152 287 1 293 152 288 1 294 152 289 1 @MOLECULE FDBD00002 175 180 0 0 0 SMALL USER_CHARGES @ATOM 1 O 15.1205 -6.6677 1.8576 O.2 1 UNK -0.2735 2 O1 16.2833 -4.7181 -0.2534 O.2 1 UNK -0.2722 3 O2 10.2953 -6.0632 0.9770 O.2 1 UNK -0.2738 4 O3 12.9014 0.8038 0.2692 O.3 1 UNK -0.3719 5 O4 9.5579 -1.9286 -1.3024 O.2 1 UNK -0.2737 6 O5 21.0087 -5.2485 -0.9712 O.2 1 UNK -0.2515 7 O6 10.4935 1.4402 1.8242 O.2 1 UNK -0.2738 8 O7 2.1316 9.8564 -2.1174 O.2 1 UNK -0.2738 9 O8 0.9627 14.0322 -1.6733 O.2 1 UNK -0.2758 10 O9 0.2645 6.0481 -0.2261 O.2 1 UNK -0.2738 11 O10 2.8916 2.1260 -1.3479 O.2 1 UNK -0.2738 12 O11 6.6706 3.9411 0.6769 O.2 1 UNK -0.2737 13 O12 3.9369 0.1771 0.4902 O.3 1 UNK -0.3927 14 O13 15.2437 3.4713 -0.7684 O.3 1 UNK -0.5068 15 N 14.9806 -7.0535 -0.3628 N.am 1 UNK -0.2883 16 N1 12.4079 -5.7611 0.2060 N.am 1 UNK -0.3025 17 N2 18.3304 -5.5895 -0.6402 N.am 1 UNK -0.2317 18 N3 11.0650 -3.0879 -0.0737 N.am 1 UNK -0.3024 19 N4 19.0116 -4.3091 -0.6027 N.am 1 UNK -0.2183 20 N5 14.5461 -10.0925 0.8445 N.pl3 1 UNK -0.1138 21 N6 10.0532 0.4172 -0.1521 N.am 1 UNK -0.3005 22 N7 0.4396 11.8723 -2.1723 N.am 1 UNK -0.3040 23 N8 0.9214 8.5811 -0.6907 N.am 1 UNK -0.3021 24 N9 20.9271 -3.0312 -0.7395 N.am 1 UNK -0.3122 25 N10 7.6983 2.0080 0.0941 N.am 1 UNK -0.3021 26 N11 2.3829 5.2473 -0.2952 N.am 1 UNK -0.3022 27 N12 4.1969 3.0639 0.2520 N.am 1 UNK -0.3006 28 N13 16.5128 -9.2190 1.5394 N.pl3 1 UNK -0.2893 29 N14 16.3756 -10.2825 -0.4335 N.pl3 1 UNK -0.2893 30 N15 1.3735 0.1413 2.4215 N.4 1 UNK -0.3604 31 N16 2.6381 10.5051 1.0112 N.4 1 UNK -0.3481 32 N17 4.4395 11.2563 0.1145 N.3 1 UNK -0.2440 33 C 16.4192 -7.0685 -0.5325 C.3 1 UNK 0.1037 34 C1 16.5702 -7.6046 -1.9698 C.3 1 UNK -0.0243 35 C2 15.1676 -7.6145 -2.6177 C.3 1 UNK -0.0350 36 C3 14.1402 -7.2716 -1.5215 C.3 1 UNK 0.0156 37 C4 14.4412 -6.8495 0.8604 C.2 1 UNK 0.2365 38 C5 12.9454 -6.8418 1.0133 C.3 1 UNK 0.0997 39 C6 16.9998 -5.6837 -0.4623 C.2 1 UNK 0.2496 40 C7 12.3553 -8.2006 0.5811 C.3 1 UNK -0.0230 41 C8 12.4196 -9.2232 1.7335 C.3 1 UNK -0.0165 42 C9 10.6129 -4.3566 -0.6145 C.3 1 UNK 0.0997 43 C10 11.0931 -5.4729 0.2668 C.2 1 UNK 0.2340 44 C11 11.1214 -4.5298 -2.0606 C.3 1 UNK -0.0236 45 C12 10.3576 -5.6591 -2.7797 C.3 1 UNK -0.0446 46 C13 13.8733 -9.6316 2.0461 C.3 1 UNK 0.1048 47 C14 10.6228 -5.5675 -4.2940 C.3 1 UNK -0.0626 48 C15 10.8319 -7.0328 -2.2680 C.3 1 UNK -0.0626 49 C16 10.4637 -1.9544 -0.4839 C.2 1 UNK 0.2362 50 C17 10.9604 -0.6784 0.1350 C.3 1 UNK 0.1229 51 C18 12.3586 -0.3350 -0.4141 C.3 1 UNK 0.0752 52 C19 20.3445 -4.2429 -0.7797 C.2 1 UNK 0.3134 53 C20 -0.0093 10.6599 -1.5175 C.3 1 UNK 0.0998 54 C21 13.6427 0.4213 1.4386 C.3 1 UNK 0.0613 55 C22 9.0195 2.5475 0.3575 C.3 1 UNK 0.1034 56 C23 9.9239 1.4130 0.7455 C.2 1 UNK 0.2343 57 C24 15.8058 -9.8627 0.6566 C.cat 1 UNK 0.3765 58 C25 -0.3199 11.1247 -0.0773 C.3 1 UNK -0.0177 59 C26 2.0035 7.6231 -0.5371 C.3 1 UNK 0.1048 60 C27 1.9401 3.8797 -0.0964 C.3 1 UNK 0.1034 61 C28 0.2086 12.5674 0.0604 C.3 1 UNK 0.0261 62 C29 9.5414 3.2734 -0.9019 C.3 1 UNK -0.0007 63 C30 1.5219 3.6749 1.3743 C.3 1 UNK 0.0013 64 C31 1.1128 9.6610 -1.4735 C.2 1 UNK 0.2340 65 C32 0.5827 12.9200 -1.3468 C.2 1 UNK 0.2137 66 C33 2.8776 8.0022 0.6756 C.3 1 UNK 0.0160 67 C34 5.2890 2.1426 -0.0081 C.3 1 UNK 0.1226 68 C35 1.4661 6.2342 -0.3383 C.2 1 UNK 0.2343 69 C36 12.7578 -0.3137 2.4652 C.3 1 UNK -0.0363 70 C37 14.8321 -0.4792 1.0509 C.3 1 UNK -0.0363 71 C38 14.1915 1.7005 2.0964 C.3 1 UNK -0.0363 72 C39 1.2326 2.2002 1.6373 C.3 1 UNK -0.0201 73 C40 3.0571 2.9428 -0.4562 C.2 1 UNK 0.2343 74 C41 6.6153 2.7853 0.2872 C.2 1 UNK 0.2362 75 C42 11.0644 3.3779 -0.8887 C.3 1 UNK -0.0449 76 C43 0.2078 1.4495 1.0689 C.3 1 UNK 0.0029 77 C44 3.3383 9.4510 0.5594 C.3 1 UNK 0.0375 78 C45 1.9546 1.3588 2.4887 C.3 1 UNK 0.0060 79 C46 0.3236 0.1640 1.5798 C.3 1 UNK 0.0467 80 C47 5.1154 0.8904 0.8738 C.3 1 UNK 0.0711 81 C48 -0.7924 1.7969 0.1604 C.3 1 UNK -0.0523 82 C49 11.7164 4.0675 0.1361 C.3 1 UNK -0.0551 83 C50 11.8051 2.7707 -1.9065 C.3 1 UNK -0.0551 84 C51 -0.5591 -0.8504 1.2087 C.3 1 UNK -0.0378 85 C52 4.5171 9.9172 -0.0192 C.3 1 UNK 0.0485 86 C53 -1.6775 0.7820 -0.2212 C.3 1 UNK -0.0611 87 C54 -1.5632 -0.5169 0.2926 C.3 1 UNK -0.0598 88 C55 13.1128 4.0990 0.1749 C.3 1 UNK -0.0199 89 C56 13.2012 2.8126 -1.8735 C.3 1 UNK -0.0199 90 C57 3.3061 11.6402 0.7358 C.3 1 UNK 0.0935 91 C58 13.8548 3.4612 -0.8228 C.3 1 UNK 0.1169 92 H 3.8374 -0.6082 1.0509 H 1 UNK 0.2095 93 H1 15.6818 3.9064 -0.0636 H 1 UNK 0.2921 94 H2 13.0014 -5.2414 -0.3830 H 1 UNK 0.1495 95 H3 18.8535 -6.4082 -0.7994 H 1 UNK 0.1729 96 H4 11.7988 -3.0562 0.5819 H 1 UNK 0.1495 97 H5 18.4966 -3.4846 -0.4471 H 1 UNK 0.1744 98 H6 9.5392 0.4324 -0.9916 H 1 UNK 0.1496 99 H7 0.6234 11.9226 -3.1382 H 1 UNK 0.1494 100 H8 0.0623 8.4432 -0.2301 H 1 UNK 0.1495 101 H9 21.9000 -2.9484 -0.8653 H 1 UNK 0.1465 102 H10 20.3806 -2.2271 -0.5843 H 1 UNK 0.1465 103 H11 7.5944 1.0818 -0.2230 H 1 UNK 0.1495 104 H12 3.3406 5.4515 -0.3973 H 1 UNK 0.1495 105 H13 4.2881 3.7665 0.9356 H 1 UNK 0.1496 106 H14 16.0905 -8.8969 2.3684 H 1 UNK 0.2546 107 H15 17.4699 -9.0541 1.3783 H 1 UNK 0.2546 108 H16 15.8494 -10.7704 -1.1075 H 1 UNK 0.2546 109 H17 17.3334 -10.1126 -0.5852 H 1 UNK 0.2546 110 H18 1.6760 -0.6525 2.9191 H 1 UNK 0.1653 111 H19 1.7699 10.4547 1.4727 H 1 UNK 0.1665 112 H20 16.9182 -7.6410 0.2212 H 1 UNK 0.0597 113 H21 16.9687 -8.5974 -1.9484 H 1 UNK 0.0288 114 H22 17.2382 -6.9861 -2.5321 H 1 UNK 0.0288 115 H23 14.9598 -8.5835 -3.0211 H 1 UNK 0.0281 116 H24 15.1181 -6.9004 -3.4130 H 1 UNK 0.0281 117 H25 13.5885 -6.3894 -1.7708 H 1 UNK 0.0465 118 H26 13.4014 -8.0318 -1.3760 H 1 UNK 0.0465 119 H27 12.6806 -6.6872 2.0384 H 1 UNK 0.0594 120 H28 12.9137 -8.5757 -0.2510 H 1 UNK 0.0289 121 H29 11.3302 -8.0563 0.3105 H 1 UNK 0.0289 122 H30 11.8655 -10.0954 1.4557 H 1 UNK 0.0298 123 H31 12.0027 -8.7697 2.6084 H 1 UNK 0.0298 124 H32 9.5434 -4.3769 -0.6393 H 1 UNK 0.0594 125 H33 12.1638 -4.7701 -2.0391 H 1 UNK 0.0290 126 H34 10.9600 -3.6152 -2.5920 H 1 UNK 0.0290 127 H35 9.3115 -5.5525 -2.5817 H 1 UNK 0.0296 128 H36 14.3984 -8.7870 2.4408 H 1 UNK 0.0693 129 H37 13.8611 -10.4279 2.7607 H 1 UNK 0.0693 130 H38 11.6710 -5.6754 -4.4797 H 1 UNK 0.0232 131 H39 10.2922 -4.6168 -4.6571 H 1 UNK 0.0232 132 H40 10.0894 -6.3466 -4.7973 H 1 UNK 0.0232 133 H41 11.8779 -7.1445 -2.4636 H 1 UNK 0.0232 134 H42 10.2904 -7.8069 -2.7704 H 1 UNK 0.0232 135 H43 10.6568 -7.1009 -1.2146 H 1 UNK 0.0232 136 H44 11.0134 -0.8195 1.1943 H 1 UNK 0.0618 137 H45 13.0082 -1.1733 -0.2722 H 1 UNK 0.0583 138 H46 12.2744 -0.1056 -1.4558 H 1 UNK 0.0583 139 H47 -0.8396 10.2009 -2.0123 H 1 UNK 0.0595 140 H48 8.9874 3.2584 1.1565 H 1 UNK 0.0598 141 H49 0.1699 10.4860 0.6277 H 1 UNK 0.0292 142 H50 -1.3716 11.0854 0.1160 H 1 UNK 0.0292 143 H51 2.5919 7.6445 -1.4305 H 1 UNK 0.0598 144 H52 1.0960 3.6782 -0.7223 H 1 UNK 0.0598 145 H53 1.0605 12.6057 0.7067 H 1 UNK 0.0359 146 H54 -0.5038 13.2401 0.4904 H 1 UNK 0.0359 147 H55 9.1244 4.2583 -0.9349 H 1 UNK 0.0336 148 H56 9.2483 2.7101 -1.7631 H 1 UNK 0.0336 149 H57 0.6418 4.2494 1.5751 H 1 UNK 0.0337 150 H58 2.3191 3.9944 2.0125 H 1 UNK 0.0337 151 H59 3.7333 7.3607 0.7090 H 1 UNK 0.0351 152 H60 2.3017 7.8894 1.5703 H 1 UNK 0.0351 153 H61 5.2696 1.8702 -1.0427 H 1 UNK 0.0618 154 H62 12.3670 -1.2070 2.0245 H 1 UNK 0.0257 155 H63 11.9491 0.3223 2.7591 H 1 UNK 0.0257 156 H64 13.3432 -0.5665 3.3245 H 1 UNK 0.0257 157 H65 14.4671 -1.3741 0.5916 H 1 UNK 0.0257 158 H66 15.3900 -0.7307 1.9286 H 1 UNK 0.0257 159 H67 15.4649 0.0421 0.3633 H 1 UNK 0.0257 160 H68 13.3771 2.3375 2.3719 H 1 UNK 0.0257 161 H69 14.8268 2.2129 1.4046 H 1 UNK 0.0257 162 H70 14.7520 1.4401 2.9699 H 1 UNK 0.0257 163 H71 2.7745 1.6181 3.0593 H 1 UNK 0.0810 164 H72 5.9677 0.2543 0.7565 H 1 UNK 0.0580 165 H73 5.0239 1.1927 1.8961 H 1 UNK 0.0580 166 H74 -0.8756 2.7557 -0.2122 H 1 UNK 0.0624 167 H75 11.1679 4.5528 0.8632 H 1 UNK 0.0621 168 H76 11.3211 2.2917 -2.6819 H 1 UNK 0.0621 169 H77 -0.4754 -1.8046 1.5927 H 1 UNK 0.0638 170 H78 5.2746 9.3648 -0.4505 H 1 UNK 0.0848 171 H79 -2.4299 0.9945 -0.8949 H 1 UNK 0.0618 172 H80 -2.2325 -1.2416 -0.0105 H 1 UNK 0.0618 173 H81 13.5964 4.5935 0.9408 H 1 UNK 0.0654 174 H82 13.7492 2.3648 -2.6246 H 1 UNK 0.0654 175 H83 3.0119 12.6048 0.9548 H 1 UNK 0.1027 @BOND 1 37 1 2 2 39 2 2 3 43 3 2 4 51 4 1 5 4 54 1 6 49 5 2 7 52 6 2 8 56 7 2 9 64 8 2 10 65 9 2 11 68 10 2 12 73 11 2 13 74 12 2 14 80 13 1 15 91 14 1 16 15 33 1 17 15 36 1 18 37 15 am 19 43 16 am 20 17 19 1 21 39 17 am 22 49 18 am 23 19 52 am 24 46 20 1 25 20 57 2 26 56 21 am 27 53 22 1 28 22 65 am 29 23 64 am 30 52 24 am 31 25 74 am 32 26 68 am 33 27 73 am 34 57 28 1 35 57 29 1 36 78 30 1 37 30 79 1 38 77 31 1 39 31 90 1 40 85 32 1 41 32 90 1 42 33 34 1 43 33 39 1 44 35 34 1 45 36 35 1 46 16 38 1 47 38 37 1 48 38 40 1 49 40 41 1 50 41 46 1 51 18 42 1 52 42 43 1 53 42 44 1 54 44 45 1 55 45 47 1 56 45 48 1 57 21 50 1 58 50 49 1 59 50 51 1 60 53 58 1 61 64 53 1 62 54 69 1 63 54 70 1 64 54 71 1 65 55 25 1 66 55 56 1 67 62 55 1 68 58 61 1 69 59 23 1 70 59 66 1 71 68 59 1 72 60 26 1 73 60 63 1 74 73 60 1 75 61 65 1 76 75 62 1 77 63 72 1 78 66 77 1 79 67 27 1 80 74 67 1 81 67 80 1 82 72 76 1 83 72 78 1 84 82 75 1 85 75 83 1 86 76 79 1 87 76 81 1 88 77 85 1 89 79 84 1 90 81 86 1 91 88 82 1 92 83 89 1 93 84 87 1 94 86 87 1 95 88 91 1 96 89 91 1 97 13 92 1 98 14 93 1 99 16 94 1 100 17 95 1 101 18 96 1 102 19 97 1 103 21 98 1 104 22 99 1 105 23 100 1 106 24 101 1 107 24 102 1 108 25 103 1 109 26 104 1 110 27 105 1 111 28 106 1 112 28 107 1 113 29 108 1 114 29 109 1 115 30 110 1 116 31 111 1 117 33 112 1 118 34 113 1 119 34 114 1 120 35 115 1 121 35 116 1 122 36 117 1 123 36 118 1 124 38 119 1 125 40 120 1 126 40 121 1 127 41 122 1 128 41 123 1 129 42 124 1 130 44 125 1 131 44 126 1 132 45 127 1 133 46 128 1 134 46 129 1 135 47 130 1 136 47 131 1 137 47 132 1 138 48 133 1 139 48 134 1 140 48 135 1 141 50 136 1 142 51 137 1 143 51 138 1 144 53 139 1 145 55 140 1 146 58 141 1 147 58 142 1 148 59 143 1 149 60 144 1 150 61 145 1 151 61 146 1 152 62 147 1 153 62 148 1 154 63 149 1 155 63 150 1 156 66 151 1 157 66 152 1 158 67 153 1 159 69 154 1 160 69 155 1 161 69 156 1 162 70 157 1 163 70 158 1 164 70 159 1 165 71 160 1 166 71 161 1 167 71 162 1 168 78 163 1 169 80 164 1 170 80 165 1 171 81 166 1 172 82 167 1 173 83 168 1 174 84 169 1 175 85 170 1 176 86 171 1 177 87 172 1 178 88 173 1 179 89 174 1 180 90 175 1 @MOLECULE FDBD00003 139 142 0 0 0 SMALL USER_CHARGES @ATOM 1 N -2.9091 -11.0827 -1.8089 N.am 1 UNK -0.3280 2 C -3.4808 -10.9104 -0.6031 C.2 1 UNK 0.2277 3 C1 -2.5738 -10.6826 0.5724 C.3 1 UNK 0.0879 4 N1 -1.5342 -9.7240 0.2442 N.am 1 UNK -0.3052 5 C2 -0.4242 -10.1548 -0.3880 C.2 1 UNK 0.2337 6 C3 0.6257 -9.1268 -0.6947 C.3 1 UNK 0.0995 7 N2 1.2499 -8.6798 0.5387 N.am 1 UNK -0.3025 8 C4 2.3621 -7.9214 0.4777 C.2 1 UNK 0.2342 9 O 2.9026 -7.5979 -0.5681 O.2 1 UNK -0.2738 10 O1 -4.6891 -10.9329 -0.4377 O.2 1 UNK -0.2743 11 O2 -0.2363 -11.3149 -0.7177 O.2 1 UNK -0.2738 12 C5 0.0121 -7.9560 -1.4908 C.3 1 UNK -0.0231 13 C6 -0.6143 -6.9208 -0.5371 C.3 1 UNK -0.0201 14 C7 -1.8549 -6.3002 -1.2020 C.3 1 UNK 0.0646 15 N3 -3.0426 -6.7910 -0.5267 N.pl3 1 UNK -0.2787 16 C8 2.9273 -7.4708 1.7965 C.3 1 UNK 0.1023 17 C9 1.8883 -6.5693 2.4919 C.3 1 UNK -0.0243 18 N4 4.0281 -6.5494 1.6001 N.am 1 UNK -0.2884 19 C10 2.3439 -5.1049 2.3044 C.3 1 UNK -0.0350 20 C11 3.8037 -5.1342 1.8117 C.3 1 UNK 0.0156 21 C12 5.2419 -7.0083 1.2246 C.2 1 UNK 0.2373 22 C13 6.3538 -6.0101 1.0382 C.3 1 UNK 0.1094 23 N5 7.4829 -6.5755 0.3133 N.am 1 UNK -0.3017 24 C14 8.3058 -7.4565 0.9200 C.2 1 UNK 0.2344 25 C15 9.4499 -7.9891 0.1082 C.3 1 UNK 0.1076 26 N6 10.3881 -6.9252 -0.2029 N.am 1 UNK -0.3020 27 O3 5.4633 -8.1929 1.0299 O.2 1 UNK -0.2735 28 C16 6.7648 -5.4039 2.3957 C.3 1 UNK 0.0309 29 S 7.5407 -3.7853 2.1174 S.3 1 UNK -0.0908 30 S1 9.2121 -4.2512 1.0657 S.3 1 UNK -0.0926 31 O4 8.1707 -7.8382 2.0711 O.2 1 UNK -0.2737 32 C17 8.9157 -8.6589 -1.1733 C.3 1 UNK 0.0506 33 C18 10.0360 -9.2749 -1.9607 C.2 1 UNK 0.2127 34 O5 10.1715 -10.4870 -1.9750 O.2 1 UNK -0.2760 35 N7 10.8494 -8.4414 -2.6337 N.am 1 UNK -0.3293 36 C19 11.7082 -7.1832 -0.1206 C.2 1 UNK 0.2340 37 C20 12.6275 -6.0558 -0.5006 C.3 1 UNK 0.0999 38 O6 12.1617 -8.2618 0.2286 O.2 1 UNK -0.2738 39 C21 14.1102 -6.4782 -0.5486 C.3 1 UNK -0.0177 40 C22 14.7006 -6.5490 0.8730 C.3 1 UNK 0.0259 41 C23 15.6626 -5.4131 1.0676 C.2 1 UNK 0.2106 42 N8 15.1719 -4.1651 0.9653 N.am 1 UNK -0.3293 43 O7 16.8359 -5.6457 1.3079 O.2 1 UNK -0.2760 44 N9 12.4359 -4.9274 0.3920 N.am 1 UNK -0.3025 45 C24 13.7695 -0.9930 0.2382 C.ar 1 UNK -0.0451 46 C25 13.3346 -1.0008 -1.0904 C.ar 1 UNK -0.0585 47 C26 13.1956 -1.9584 1.2764 C.3 1 UNK -0.0007 48 C27 11.8712 -2.6140 0.8331 C.3 1 UNK 0.1034 49 C28 12.0916 -3.7390 -0.1375 C.2 1 UNK 0.2343 50 C29 15.2752 0.8348 -0.2827 C.ar 1 UNK -0.0615 51 C30 14.8103 0.8471 -1.6004 C.ar 1 UNK -0.0617 52 C31 14.7516 -0.0810 0.6340 C.ar 1 UNK -0.0585 53 C32 13.8425 -0.0755 -2.0056 C.ar 1 UNK -0.0615 54 N10 7.6920 -0.7663 0.3129 N.am 1 UNK -0.3037 55 C33 7.4870 -1.8993 -0.3933 C.2 1 UNK 0.2144 56 C34 8.6429 -2.5963 -1.0562 C.3 1 UNK 0.0337 57 C35 8.6793 -4.0882 -0.6668 C.3 1 UNK 0.0122 58 C36 10.0087 -1.0932 1.0908 C.2 1 UNK 0.2343 59 O8 9.9580 -1.2767 2.2961 O.2 1 UNK -0.2738 60 C37 9.0164 -0.1745 0.4317 C.3 1 UNK 0.1033 61 N11 10.9203 -1.6665 0.2826 N.am 1 UNK -0.3022 62 O9 11.9362 -3.5540 -1.3342 O.2 1 UNK -0.2738 63 C38 9.5253 0.3948 -0.9094 C.3 1 UNK -0.0007 64 C39 11.5882 1.3008 0.2744 C.ar 1 UNK -0.0551 65 C40 10.5861 1.4703 -0.6850 C.ar 1 UNK -0.0449 66 C41 12.5525 2.2928 0.4675 C.ar 1 UNK -0.0199 67 C42 12.5216 3.4536 -0.3086 C.ar 1 UNK 0.1169 68 C43 10.5514 2.6375 -1.4521 C.ar 1 UNK -0.0551 69 C44 11.5192 3.6281 -1.2667 C.ar 1 UNK -0.0199 70 O10 6.3733 -2.3848 -0.5056 O.2 1 UNK -0.2758 71 O11 13.4877 4.4354 -0.1270 O.3 1 UNK -0.5068 72 C45 -3.8001 -7.7009 -1.0676 C.cat 1 UNK 0.3410 73 N12 -3.5251 -8.1961 -2.1888 N.pl3 1 UNK -0.2919 74 N13 -4.8611 -8.1016 -0.4323 N.pl3 1 UNK -0.2919 75 H -1.9289 -11.0570 -1.8971 H 1 UNK 0.1450 76 H1 -3.4710 -11.2345 -2.6029 H 1 UNK 0.1450 77 H2 -2.1198 -11.6109 0.8501 H 1 UNK 0.0558 78 H3 -3.1544 -10.2943 1.3830 H 1 UNK 0.0558 79 H4 -1.6382 -8.7738 0.4797 H 1 UNK 0.1492 80 H5 1.3871 -9.5621 -1.3077 H 1 UNK 0.0594 81 H6 0.8644 -8.9283 1.4098 H 1 UNK 0.1495 82 H7 -0.7451 -8.3345 -2.1453 H 1 UNK 0.0289 83 H8 0.7861 -7.4802 -2.0560 H 1 UNK 0.0289 84 H9 0.0995 -6.1523 -0.3254 H 1 UNK 0.0296 85 H10 -0.9000 -7.4015 0.3752 H 1 UNK 0.0296 86 H11 -1.8871 -6.5793 -2.2345 H 1 UNK 0.0655 87 H12 -1.8105 -5.2335 -1.1302 H 1 UNK 0.0655 88 H13 -3.2797 -6.4286 0.3574 H 1 UNK 0.2578 89 H14 3.2052 -8.3532 2.3342 H 1 UNK 0.0597 90 H15 1.8389 -6.8058 3.5343 H 1 UNK 0.0288 91 H16 0.9168 -6.7187 2.0690 H 1 UNK 0.0288 92 H17 2.2829 -4.5811 3.2354 H 1 UNK 0.0281 93 H18 1.7172 -4.6025 1.5974 H 1 UNK 0.0281 94 H19 3.9168 -4.5833 0.9014 H 1 UNK 0.0465 95 H20 4.4960 -4.6874 2.4943 H 1 UNK 0.0465 96 H21 5.9864 -5.2134 0.4257 H 1 UNK 0.0603 97 H22 7.6465 -6.3145 -0.6218 H 1 UNK 0.1495 98 H23 9.9734 -8.7276 0.6788 H 1 UNK 0.0599 99 H24 10.0662 -6.0335 -0.4685 H 1 UNK 0.1495 100 H25 7.4604 -6.0552 2.8824 H 1 UNK 0.0407 101 H26 5.8990 -5.2859 3.0133 H 1 UNK 0.0407 102 H27 8.4269 -7.9224 -1.7763 H 1 UNK 0.0381 103 H28 8.2277 -9.4299 -0.8957 H 1 UNK 0.0381 104 H29 10.7011 -7.4690 -2.5924 H 1 UNK 0.1449 105 H30 11.5930 -8.8037 -3.1676 H 1 UNK 0.1449 106 H31 12.3682 -5.7626 -1.4965 H 1 UNK 0.0595 107 H32 14.6611 -5.7630 -1.1229 H 1 UNK 0.0292 108 H33 14.1785 -7.4464 -0.9990 H 1 UNK 0.0292 109 H34 15.2147 -7.4787 1.0007 H 1 UNK 0.0359 110 H35 13.9120 -6.4782 1.5927 H 1 UNK 0.0359 111 H36 14.2171 -4.0261 0.7698 H 1 UNK 0.1449 112 H37 15.7675 -3.3906 1.0859 H 1 UNK 0.1449 113 H38 12.5552 -5.0292 1.3639 H 1 UNK 0.1495 114 H39 12.6343 -1.6941 -1.3969 H 1 UNK 0.0620 115 H40 13.0202 -1.4175 2.1828 H 1 UNK 0.0336 116 H41 13.9099 -2.7441 1.4078 H 1 UNK 0.0336 117 H42 11.4463 -3.0138 1.7301 H 1 UNK 0.0598 118 H43 16.0049 1.5017 0.0134 H 1 UNK 0.0618 119 H44 15.1811 1.5364 -2.2730 H 1 UNK 0.0618 120 H45 15.0920 -0.0838 1.6082 H 1 UNK 0.0620 121 H46 13.5031 -0.0735 -2.9802 H 1 UNK 0.0618 122 H47 6.9287 -0.3312 0.7571 H 1 UNK 0.1495 123 H48 9.5561 -2.1311 -0.7487 H 1 UNK 0.0367 124 H49 8.5256 -2.5216 -2.1171 H 1 UNK 0.0367 125 H50 7.7027 -4.5103 -0.7807 H 1 UNK 0.0389 126 H51 9.3681 -4.6054 -1.3016 H 1 UNK 0.0389 127 H52 8.9140 0.6611 1.0922 H 1 UNK 0.0598 128 H53 10.9415 -1.4441 -0.6762 H 1 UNK 0.1495 129 H54 8.7018 0.8224 -1.4421 H 1 UNK 0.0336 130 H55 9.9645 -0.4027 -1.4715 H 1 UNK 0.0336 131 H56 11.6158 0.4395 0.8423 H 1 UNK 0.0621 132 H57 13.2864 2.1682 1.1823 H 1 UNK 0.0654 133 H58 9.8093 2.7683 -2.1572 H 1 UNK 0.0621 134 H59 11.4938 4.4880 -1.8368 H 1 UNK 0.0654 135 H60 14.1597 4.3183 0.5154 H 1 UNK 0.2921 136 H61 -2.7232 -7.8974 -2.6756 H 1 UNK 0.2545 137 H62 -4.1115 -8.8829 -2.5808 H 1 UNK 0.2545 138 H63 -5.0827 -7.7179 0.4468 H 1 UNK 0.2545 139 H64 -5.4430 -8.7888 -0.8303 H 1 UNK 0.2545 @BOND 1 2 1 am 2 3 2 1 3 2 10 2 4 4 3 1 5 5 4 am 6 5 11 2 7 6 5 1 8 7 6 1 9 6 12 1 10 8 7 am 11 8 9 2 12 12 13 1 13 13 14 1 14 14 15 1 15 15 72 1 16 16 8 1 17 16 17 1 18 18 16 1 19 19 17 1 20 18 20 1 21 21 18 am 22 20 19 1 23 21 27 2 24 22 21 1 25 22 23 1 26 28 22 1 27 23 24 am 28 24 25 1 29 24 31 2 30 25 26 1 31 25 32 1 32 26 36 am 33 29 28 1 34 30 29 1 35 57 30 1 36 32 33 1 37 33 34 2 38 33 35 am 39 36 37 1 40 36 38 2 41 37 39 1 42 37 44 1 43 39 40 1 44 40 41 1 45 41 42 am 46 41 43 2 47 44 49 am 48 45 46 ar 49 47 45 1 50 45 52 ar 51 46 53 ar 52 48 47 1 53 49 48 1 54 48 61 1 55 49 62 2 56 50 51 ar 57 52 50 ar 58 53 51 ar 59 54 55 am 60 60 54 1 61 55 56 1 62 55 70 2 63 56 57 1 64 58 59 2 65 58 60 1 66 58 61 am 67 60 63 1 68 63 65 1 69 65 64 ar 70 64 66 ar 71 65 68 ar 72 66 67 ar 73 67 69 ar 74 67 71 1 75 68 69 ar 76 72 73 2 77 72 74 1 78 1 75 1 79 1 76 1 80 3 77 1 81 3 78 1 82 4 79 1 83 6 80 1 84 7 81 1 85 12 82 1 86 12 83 1 87 13 84 1 88 13 85 1 89 14 86 1 90 14 87 1 91 15 88 1 92 16 89 1 93 17 90 1 94 17 91 1 95 19 92 1 96 19 93 1 97 20 94 1 98 20 95 1 99 22 96 1 100 23 97 1 101 25 98 1 102 26 99 1 103 28 100 1 104 28 101 1 105 32 102 1 106 32 103 1 107 35 104 1 108 35 105 1 109 37 106 1 110 39 107 1 111 39 108 1 112 40 109 1 113 40 110 1 114 42 111 1 115 42 112 1 116 44 113 1 117 46 114 1 118 47 115 1 119 47 116 1 120 48 117 1 121 50 118 1 122 51 119 1 123 52 120 1 124 53 121 1 125 54 122 1 126 56 123 1 127 56 124 1 128 57 125 1 129 57 126 1 130 60 127 1 131 61 128 1 132 63 129 1 133 63 130 1 134 64 131 1 135 66 132 1 136 68 133 1 137 69 134 1 138 71 135 1 139 73 136 1 140 73 137 1 141 74 138 1 142 74 139 1 @MOLECULE FDBD00004 195 200 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.8216 -4.6760 0.3386 C.ar 1 UNK -0.0176 2 C1 -4.4264 -3.3335 0.3449 C.ar 1 UNK -0.0179 3 C2 -5.8845 -5.0978 1.1407 C.ar 1 UNK -0.0540 4 C3 -5.0934 -2.4148 1.1593 C.ar 1 UNK -0.0540 5 C4 -6.5519 -4.1775 1.9529 C.ar 1 UNK -0.0612 6 C5 -6.1545 -2.8383 1.9638 C.ar 1 UNK -0.0612 7 C6 -4.1524 -5.5970 -0.4700 C.ar 1 UNK -0.0508 8 C7 -3.0884 -5.1753 -1.2710 C.ar 1 UNK -0.0445 9 C8 -3.3660 -2.9117 -0.4615 C.ar 1 UNK -0.0538 10 C9 -2.6964 -3.8334 -1.2691 C.ar 1 UNK -0.0579 11 C10 -1.2446 -6.8522 -1.3148 C.3 1 UNK 0.1033 12 N -0.9390 -8.1627 -1.8602 N.am 1 UNK -0.3039 13 C11 -2.3579 -6.1847 -2.1461 C.3 1 UNK -0.0006 14 N1 1.0217 -6.5360 -0.5497 N.am 1 UNK -0.3022 15 C12 0.0049 -6.0194 -1.2650 C.2 1 UNK 0.2343 16 C13 2.2536 -5.7779 -0.4451 C.3 1 UNK 0.1034 17 C14 3.4333 -6.6952 -0.2750 C.2 1 UNK 0.2343 18 O 3.2698 -7.8899 -0.0860 O.2 1 UNK -0.2738 19 C15 2.1439 -4.7666 0.7159 C.3 1 UNK -0.0007 20 C16 3.4305 -3.9546 0.8310 C.ar 1 UNK -0.0451 21 N2 4.6418 -6.1065 -0.3507 N.am 1 UNK -0.3022 22 C17 4.2343 -4.0841 1.9664 C.ar 1 UNK -0.0571 23 C18 3.8120 -3.0950 -0.2025 C.ar 1 UNK -0.0571 24 C19 5.0367 -2.4267 -0.1350 C.ar 1 UNK -0.0431 25 C20 5.4630 -3.4228 2.0296 C.ar 1 UNK -0.0431 26 C21 5.8737 -2.6130 0.9680 C.ar 1 UNK 0.0410 27 C22 5.8488 -6.8918 -0.1678 C.3 1 UNK 0.1034 28 C23 5.8683 -7.5214 1.2417 C.3 1 UNK 0.0008 29 C24 7.0445 -5.9970 -0.3406 C.2 1 UNK 0.2343 30 N3 8.2476 -6.5784 -0.1764 N.am 1 UNK -0.3006 31 C25 7.0419 -8.4875 1.3690 C.ar 1 UNK -0.0270 32 C26 8.0391 -8.2602 2.3199 C.ar 1 UNK -0.0556 33 C27 7.1392 -9.6016 0.5320 C.ar 1 UNK 0.0308 34 N4 8.2115 -10.4182 0.6032 N.ar 1 UNK -0.2630 35 C28 9.1427 -9.1147 2.3692 C.ar 1 UNK -0.0433 36 C29 9.2061 -10.1965 1.4878 C.ar 1 UNK 0.0276 37 C30 9.4478 -5.7657 -0.2379 C.3 1 UNK 0.1226 38 C31 10.6592 -6.6539 -0.2210 C.2 1 UNK 0.2362 39 O1 10.5394 -7.8679 -0.2754 O.2 1 UNK -0.2737 40 N5 11.8453 -6.0231 -0.1388 N.am 1 UNK -0.3021 41 C32 13.0611 -6.8134 -0.1111 C.3 1 UNK 0.1034 42 C33 13.1565 -7.6286 1.1923 C.3 1 UNK -0.0007 43 C34 14.2702 -5.9350 -0.2494 C.2 1 UNK 0.2343 44 N6 15.4366 -6.5681 -0.4763 N.am 1 UNK -0.3025 45 C35 13.5374 -9.0564 0.8257 C.ar 1 UNK -0.0449 46 O2 0.0634 -4.9466 -1.8450 O.2 1 UNK -0.2738 47 Cl 7.4397 -1.8346 1.0173 Cl 1 UNK -0.0835 48 O3 6.8995 -4.8149 -0.6080 O.2 1 UNK -0.2738 49 C36 9.4856 -4.8119 0.9742 C.3 1 UNK 0.0711 50 O4 9.4382 -5.5611 2.1922 O.3 1 UNK -0.3927 51 O5 14.1638 -4.7222 -0.1580 O.2 1 UNK -0.2738 52 C37 15.2157 -10.6805 0.1972 C.ar 1 UNK -0.0199 53 C38 14.2248 -11.6605 0.0962 C.ar 1 UNK 0.1169 54 C39 14.8729 -9.3783 0.5700 C.ar 1 UNK -0.0551 55 C40 12.8928 -11.3417 0.3707 C.ar 1 UNK -0.0199 56 C41 12.5481 -10.0398 0.7406 C.ar 1 UNK -0.0551 57 O6 14.5633 -12.9553 -0.2771 O.3 1 UNK -0.5068 58 C42 16.6443 -5.7781 -0.6244 C.3 1 UNK 0.0995 59 C43 17.8688 -6.6251 -0.4269 C.2 1 UNK 0.2339 60 O7 17.7714 -7.8150 -0.1705 O.2 1 UNK -0.2738 61 N7 19.0397 -5.9734 -0.5568 N.am 1 UNK -0.3025 62 C44 20.2916 -6.6949 -0.4177 C.3 1 UNK 0.0996 63 C45 20.4443 -7.6711 -1.6019 C.3 1 UNK -0.0236 64 C46 21.4175 -5.6990 -0.4428 C.2 1 UNK 0.2340 65 N8 22.6565 -6.1867 -0.6449 N.am 1 UNK -0.3025 66 C47 23.7679 -5.2591 -0.7277 C.3 1 UNK 0.0997 67 C48 25.0594 -6.0104 -0.5458 C.2 1 UNK 0.2365 68 O8 25.7576 -6.2572 -1.5165 O.2 1 UNK -0.2735 69 N9 25.3967 -6.3769 0.7092 N.am 1 UNK -0.2884 70 O9 25.4689 -8.9239 -0.0267 O.2 1 UNK -0.2738 71 C49 26.5029 -8.5279 0.4884 C.2 1 UNK 0.2342 72 C50 20.7585 -9.0864 -1.0805 C.3 1 UNK -0.0446 73 C51 16.6792 -5.1338 -2.0234 C.3 1 UNK -0.0246 74 C52 16.8355 -3.6084 -1.8796 C.3 1 UNK -0.0352 75 C53 18.2383 -3.2650 -1.3428 C.3 1 UNK 0.0131 76 N10 18.1867 -1.9969 -0.6389 N.am 1 UNK -0.2996 77 C54 19.3294 -1.3205 -0.4059 C.2 1 UNK 0.2971 78 O10 19.3040 -0.2549 0.1876 O.2 1 UNK -0.2531 79 N11 20.4971 -1.8324 -0.8367 N.am 1 UNK -0.3134 80 O11 21.1819 -4.5105 -0.2918 O.2 1 UNK -0.2738 81 C55 23.7057 -4.4831 -2.0601 C.3 1 UNK -0.0231 82 C56 24.8432 -3.4449 -2.1427 C.3 1 UNK -0.0201 83 C57 24.7518 -2.4299 -0.9849 C.3 1 UNK 0.0646 84 N12 25.2088 -3.0269 0.2584 N.pl3 1 UNK -0.2787 85 C58 26.4459 -3.3970 0.4279 C.cat 1 UNK 0.3410 86 N13 27.3028 -3.2592 -0.4791 N.pl3 1 UNK -0.2919 87 N14 26.8002 -3.9246 1.5612 N.pl3 1 UNK -0.2919 88 C59 26.6249 -7.1030 0.9524 C.3 1 UNK 0.1023 89 C60 24.5440 -6.0445 1.8304 C.3 1 UNK 0.0156 90 C61 26.7160 -7.0706 2.4907 C.3 1 UNK -0.0243 91 C62 25.3588 -6.5663 3.0300 C.3 1 UNK -0.0350 92 N15 27.5887 -9.3022 0.6773 N.am 1 UNK -0.3027 93 C63 27.5489 -10.6927 0.2607 C.3 1 UNK 0.0964 94 C64 28.9416 -11.2402 0.1247 C.2 1 UNK 0.2306 95 C65 26.7529 -11.5276 1.2818 C.3 1 UNK -0.0381 96 O12 29.9046 -10.5789 0.4772 O.2 1 UNK -0.2740 97 N16 29.0585 -12.4734 -0.3997 N.am 1 UNK -0.3278 98 C66 22.1567 -9.1096 -0.4345 C.3 1 UNK -0.0626 99 C67 20.7299 -10.0759 -2.2594 C.3 1 UNK -0.0626 100 C68 -1.7499 -9.2044 -1.5831 C.2 1 UNK 0.2105 101 O13 -1.5383 -10.3237 -2.0201 O.2 1 UNK -0.2761 102 C69 -2.9527 -8.9809 -0.7081 C.3 1 UNK 0.0122 103 H -6.1764 -6.0876 1.1334 H 1 UNK 0.0624 104 H1 -4.8027 -1.4246 1.1667 H 1 UNK 0.0624 105 H2 -7.3385 -4.4871 2.5448 H 1 UNK 0.0618 106 H3 -6.6456 -2.1603 2.5673 H 1 UNK 0.0618 107 H4 -4.4432 -6.5871 -0.4759 H 1 UNK 0.0626 108 H5 -3.0782 -1.9207 -0.4602 H 1 UNK 0.0624 109 H6 -1.9123 -3.5240 -1.8644 H 1 UNK 0.0620 110 H7 -1.6080 -6.9485 -0.3130 H 1 UNK 0.0598 111 H8 -0.1452 -8.2901 -2.4285 H 1 UNK 0.1495 112 H9 -3.0466 -6.9290 -2.4875 H 1 UNK 0.0336 113 H10 -1.9307 -5.6888 -2.9926 H 1 UNK 0.0336 114 H11 0.9309 -7.4105 -0.1067 H 1 UNK 0.1495 115 H12 2.4093 -5.2319 -1.3520 H 1 UNK 0.0598 116 H13 1.9769 -5.2957 1.6308 H 1 UNK 0.0336 117 H14 1.3277 -4.1019 0.5239 H 1 UNK 0.0336 118 H15 4.7070 -5.1408 -0.5306 H 1 UNK 0.1495 119 H16 3.9205 -4.6677 2.7576 H 1 UNK 0.0621 120 H17 3.1902 -2.9542 -1.0140 H 1 UNK 0.0621 121 H18 5.3232 -1.7956 -0.8996 H 1 UNK 0.0632 122 H19 6.0666 -3.5323 2.8595 H 1 UNK 0.0632 123 H20 5.8742 -7.6780 -0.8932 H 1 UNK 0.0598 124 H21 4.9537 -8.0524 1.4046 H 1 UNK 0.0336 125 H22 5.9737 -6.7449 1.9703 H 1 UNK 0.0336 126 H23 8.3124 -7.5476 -0.0158 H 1 UNK 0.1496 127 H24 7.9614 -7.4697 2.9788 H 1 UNK 0.0621 128 H25 6.3865 -9.8016 -0.1451 H 1 UNK 0.0832 129 H26 9.9019 -8.9489 3.0483 H 1 UNK 0.0633 130 H27 10.0197 -10.8309 1.5133 H 1 UNK 0.0829 131 H28 9.4439 -5.1919 -1.1410 H 1 UNK 0.0618 132 H29 11.8870 -5.0403 -0.0981 H 1 UNK 0.1495 133 H30 13.0281 -7.4904 -0.9391 H 1 UNK 0.0598 134 H31 12.2119 -7.6222 1.6949 H 1 UNK 0.0336 135 H32 13.8904 -7.2033 1.8445 H 1 UNK 0.0336 136 H33 15.4693 -7.5500 -0.5406 H 1 UNK 0.1495 137 H34 8.6442 -4.1523 0.9317 H 1 UNK 0.0580 138 H35 10.3937 -4.2466 0.9463 H 1 UNK 0.0580 139 H36 8.6167 -6.0760 2.2233 H 1 UNK 0.2095 140 H37 16.1997 -10.9183 -0.0033 H 1 UNK 0.0654 141 H38 15.6046 -8.6557 0.6563 H 1 UNK 0.0621 142 H39 12.1633 -12.0683 0.3002 H 1 UNK 0.0654 143 H40 11.5654 -9.8046 0.9505 H 1 UNK 0.0621 144 H41 15.4562 -13.1714 -0.4617 H 1 UNK 0.2921 145 H42 16.6383 -5.0128 0.1234 H 1 UNK 0.0594 146 H43 19.0469 -5.0073 -0.7462 H 1 UNK 0.1495 147 H44 20.3067 -7.2441 0.5005 H 1 UNK 0.0594 148 H45 21.2427 -7.3406 -2.2330 H 1 UNK 0.0290 149 H46 19.5298 -7.6961 -2.1568 H 1 UNK 0.0290 150 H47 22.8050 -7.1558 -0.7348 H 1 UNK 0.1495 151 H48 23.7093 -4.5324 0.0555 H 1 UNK 0.0594 152 H49 20.0277 -9.3645 -0.3501 H 1 UNK 0.0296 153 H50 15.7680 -5.3523 -2.5400 H 1 UNK 0.0288 154 H51 17.5054 -5.5273 -2.5779 H 1 UNK 0.0288 155 H52 16.0967 -3.2401 -1.1988 H 1 UNK 0.0281 156 H53 16.7079 -3.1526 -2.8392 H 1 UNK 0.0281 157 H54 18.9255 -3.1923 -2.1598 H 1 UNK 0.0462 158 H55 18.5631 -4.0334 -0.6727 H 1 UNK 0.0462 159 H56 17.3240 -1.6335 -0.3340 H 1 UNK 0.1502 160 H57 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H 1 UNK 0.0592 182 H79 27.2326 -11.4751 2.2368 H 1 UNK 0.0252 183 H80 26.7149 -12.5465 0.9572 H 1 UNK 0.0252 184 H81 25.7583 -11.1411 1.3606 H 1 UNK 0.0252 185 H82 28.2536 -12.9714 -0.6707 H 1 UNK 0.1450 186 H83 29.9489 -12.8780 -0.5125 H 1 UNK 0.1450 187 H84 22.8904 -8.8319 -1.1621 H 1 UNK 0.0232 188 H85 22.3668 -10.0950 -0.0742 H 1 UNK 0.0232 189 H86 22.1841 -8.4181 0.3815 H 1 UNK 0.0232 190 H87 21.4636 -9.7892 -2.9836 H 1 UNK 0.0232 191 H88 19.7599 -10.0649 -2.7108 H 1 UNK 0.0232 192 H89 20.9464 -11.0614 -1.9032 H 1 UNK 0.0232 193 H90 -2.9923 -7.9535 -0.4119 H 1 UNK 0.0322 194 H91 -2.8812 -9.6003 0.1615 H 1 UNK 0.0322 195 H92 -3.8402 -9.2300 -1.2514 H 1 UNK 0.0322 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 3 5 ar 5 4 6 ar 6 5 6 ar 7 7 1 ar 8 8 7 ar 9 9 2 ar 10 8 10 ar 11 10 9 ar 12 11 12 1 13 11 13 1 14 13 8 1 15 15 11 1 16 14 15 am 17 16 14 1 18 16 19 1 19 17 16 1 20 17 18 2 21 19 20 1 22 21 17 am 23 20 22 ar 24 20 23 ar 25 23 24 ar 26 22 25 ar 27 24 26 ar 28 25 26 ar 29 27 21 1 30 27 28 1 31 29 27 1 32 30 29 am 33 28 31 1 34 31 32 ar 35 31 33 ar 36 33 34 ar 37 32 35 ar 38 34 36 ar 39 35 36 ar 40 37 30 1 41 37 49 1 42 38 37 1 43 38 39 2 44 40 38 am 45 41 40 1 46 41 42 1 47 43 41 1 48 44 43 am 49 42 45 1 50 15 46 2 51 26 47 1 52 29 48 2 53 49 50 1 54 43 51 2 55 52 53 ar 56 45 54 ar 57 54 52 ar 58 55 53 ar 59 45 56 ar 60 56 55 ar 61 53 57 1 62 58 44 1 63 58 73 1 64 59 58 1 65 59 60 2 66 61 59 am 67 62 61 1 68 62 63 1 69 64 62 1 70 65 64 am 71 66 65 1 72 66 81 1 73 67 66 1 74 67 68 2 75 69 67 am 76 71 70 2 77 63 72 1 78 72 99 1 79 73 74 1 80 74 75 1 81 75 76 1 82 76 77 am 83 77 78 2 84 77 79 am 85 64 80 2 86 81 82 1 87 82 83 1 88 83 84 1 89 84 85 1 90 85 86 2 91 85 87 1 92 88 69 1 93 88 71 1 94 69 89 1 95 88 90 1 96 89 91 1 97 91 90 1 98 71 92 am 99 92 93 1 100 93 95 1 101 93 94 1 102 94 96 2 103 94 97 am 104 72 98 1 105 12 100 am 106 100 101 2 107 100 102 1 108 3 103 1 109 4 104 1 110 5 105 1 111 6 106 1 112 7 107 1 113 9 108 1 114 10 109 1 115 11 110 1 116 12 111 1 117 13 112 1 118 13 113 1 119 14 114 1 120 16 115 1 121 19 116 1 122 19 117 1 123 21 118 1 124 22 119 1 125 23 120 1 126 24 121 1 127 25 122 1 128 27 123 1 129 28 124 1 130 28 125 1 131 30 126 1 132 32 127 1 133 33 128 1 134 35 129 1 135 36 130 1 136 37 131 1 137 40 132 1 138 41 133 1 139 42 134 1 140 42 135 1 141 44 136 1 142 49 137 1 143 49 138 1 144 50 139 1 145 52 140 1 146 54 141 1 147 55 142 1 148 56 143 1 149 57 144 1 150 58 145 1 151 61 146 1 152 62 147 1 153 63 148 1 154 63 149 1 155 65 150 1 156 66 151 1 157 72 152 1 158 73 153 1 159 73 154 1 160 74 155 1 161 74 156 1 162 75 157 1 163 75 158 1 164 76 159 1 165 79 160 1 166 79 161 1 167 81 162 1 168 81 163 1 169 82 164 1 170 82 165 1 171 83 166 1 172 83 167 1 173 84 168 1 174 86 169 1 175 86 170 1 176 87 171 1 177 87 172 1 178 88 173 1 179 89 174 1 180 89 175 1 181 90 176 1 182 90 177 1 183 91 178 1 184 91 179 1 185 92 180 1 186 93 181 1 187 95 182 1 188 95 183 1 189 95 184 1 190 97 185 1 191 97 186 1 192 98 187 1 193 98 188 1 194 98 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3.4826 -2.1480 -1.3670 C.3 1 UNK 0.0040 20 C19 3.4290 -5.1659 1.0655 C.3 1 UNK 0.0040 21 C20 -0.2797 -7.0968 0.7006 C.3 1 UNK 0.0040 22 C21 -3.8565 -6.1963 -0.7283 C.3 1 UNK 0.0040 23 C22 -2.2121 -3.7411 -0.2769 C.3 1 UNK 0.0040 24 C23 -3.3748 0.2013 -2.8756 C.3 1 UNK 0.0041 25 C24 -2.5898 4.3205 -1.8910 C.2 1 UNK -0.0910 26 C25 0.5963 3.0635 0.2030 C.3 1 UNK -0.0247 27 C26 -3.1448 4.6246 -0.7126 C.2 1 UNK -0.0879 28 C27 -4.6182 4.4426 -0.4774 C.3 1 UNK -0.0298 29 C28 5.9052 -0.6933 -0.6075 C.3 1 UNK -0.0233 30 C29 4.6228 -6.1066 -1.6762 C.3 1 UNK -0.0233 31 C30 -3.6003 -9.1078 0.2236 C.3 1 UNK -0.0234 32 C31 -3.3421 -4.1831 2.4059 C.3 1 UNK -0.0234 33 C32 1.2932 -1.8146 0.3098 C.3 1 UNK 0.0909 34 C33 7.1752 -0.0845 0.0176 C.3 1 UNK -0.0446 35 C34 5.6394 -6.6855 -2.6774 C.3 1 UNK -0.0446 36 C35 -2.9478 -10.4889 0.0219 C.3 1 UNK -0.0446 37 C36 -4.1540 -3.5139 3.5313 C.3 1 UNK -0.0446 38 C37 7.0877 -4.1238 3.1642 C.3 1 UNK -0.0157 39 C38 -4.9222 -2.3480 -2.4287 C.3 1 UNK -0.0195 40 C39 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1.3814 C.2 1 UNK 0.2408 62 C61 -3.8295 -0.7789 -0.7063 C.2 1 UNK 0.2368 63 N 3.5866 -8.6843 -1.1659 N.2 1 UNK -0.2406 64 N1 1.0877 -7.8606 -1.5009 N.2 1 UNK -0.2405 65 N2 -1.2447 1.6658 -0.5369 N.2 1 UNK -0.2404 66 N3 5.0982 -3.1873 1.9892 N.2 1 UNK -0.2402 67 N4 0.4245 -0.6754 0.5611 N.am 1 UNK -0.2940 68 N5 3.7235 -1.6863 -0.0098 N.am 1 UNK -0.2916 69 N6 4.6834 -5.8220 0.7320 N.am 1 UNK -0.2911 70 N7 -1.4135 -7.7290 0.0472 N.am 1 UNK -0.2912 71 N8 -3.7679 -5.9737 0.7062 N.am 1 UNK -0.2914 72 N9 -3.5513 -3.2018 -0.4407 N.am 1 UNK -0.2912 73 N10 -3.6136 0.3307 -1.4492 N.am 1 UNK -0.2889 74 O 2.8063 -1.2059 1.9999 O.2 1 UNK -0.2739 75 O1 -5.9885 1.8537 -0.9828 O.3 1 UNK -0.3892 76 O2 0.4176 -9.9374 -2.0443 O.2 1 UNK -0.4942 77 O3 3.0685 -7.9730 0.8834 O.2 1 UNK -0.4944 78 O4 6.7614 -3.0631 0.4876 O.2 1 UNK -0.4944 79 O5 -2.4773 1.7906 1.3235 O.2 1 UNK -0.4943 80 O6 -2.2985 -8.3985 -1.9388 O.2 1 UNK -0.2733 81 O7 1.7983 0.7283 -0.5581 O.2 1 UNK -0.2733 82 O8 -3.1633 -6.8687 2.7000 O.2 1 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-3.5009 -11.2272 1.9624 H 1 UNK 0.0232 106 H20 -1.9247 -10.4750 1.9113 H 1 UNK 0.0232 107 H21 -3.4710 -12.3694 -0.8742 H 1 UNK 0.0232 108 H22 -4.1532 -10.9809 -1.6863 H 1 UNK 0.0232 109 H23 -4.8229 -11.5195 -0.1650 H 1 UNK 0.0232 110 H24 -5.3772 -1.7693 3.8084 H 1 UNK 0.0232 111 H25 -5.4739 -2.4575 2.2052 H 1 UNK 0.0232 112 H26 -4.0626 -1.5433 2.6798 H 1 UNK 0.0232 113 H27 -3.7685 -2.7015 5.4819 H 1 UNK 0.0232 114 H28 -2.4507 -2.4957 4.3531 H 1 UNK 0.0232 115 H29 -2.7543 -4.0620 5.0655 H 1 UNK 0.0232 116 H30 7.8648 -2.7568 4.6288 H 1 UNK 0.0233 117 H31 6.1834 -3.1700 4.8643 H 1 UNK 0.0233 118 H32 6.6415 -2.0654 3.5902 H 1 UNK 0.0233 119 H33 8.4516 -5.1704 4.4531 H 1 UNK 0.0233 120 H34 7.6484 -6.1944 3.2871 H 1 UNK 0.0233 121 H35 6.7765 -5.6104 4.6841 H 1 UNK 0.0233 122 H36 -7.0059 -1.9236 -2.7419 H 1 UNK 0.0233 123 H37 -6.1560 -0.6869 -1.8468 H 1 UNK 0.0233 124 H38 -6.5797 -2.1930 -1.0690 H 1 UNK 0.0233 125 H39 -5.8641 -3.9643 -3.4859 H 1 UNK 0.0233 126 H40 -5.3372 -4.3819 -1.8731 H 1 UNK 0.0233 127 H41 -4.1668 -4.2218 -3.1606 H 1 UNK 0.0233 128 H42 -6.1184 4.5986 1.7833 H 1 UNK 0.0233 129 H43 -6.2910 2.8907 2.1094 H 1 UNK 0.0233 130 H44 -6.9847 3.5779 0.6604 H 1 UNK 0.0233 131 H45 2.1189 -11.7168 -1.2897 H 1 UNK 0.0255 132 H46 3.7994 -11.3658 -0.9649 H 1 UNK 0.0255 133 H47 3.1085 -10.9680 -2.5197 H 1 UNK 0.0255 134 H48 -1.2085 -7.2789 -3.9436 H 1 UNK 0.0255 135 H49 -0.1362 -8.6538 -3.8305 H 1 UNK 0.0255 136 H50 0.5196 -7.0514 -4.0654 H 1 UNK 0.0255 137 H51 -0.9318 -1.8403 1.6068 H 1 UNK 0.0429 138 H52 -1.6370 -0.5265 0.6960 H 1 UNK 0.0429 139 H53 -0.7756 -0.1971 2.1801 H 1 UNK 0.0429 140 H54 4.4112 -2.2006 -1.8959 H 1 UNK 0.0429 141 H55 2.8267 -1.4648 -1.8650 H 1 UNK 0.0429 142 H56 3.0325 -3.1183 -1.3390 H 1 UNK 0.0429 143 H57 2.6447 -5.5657 0.4573 H 1 UNK 0.0429 144 H58 3.5179 -4.1146 0.8872 H 1 UNK 0.0429 145 H59 3.2015 -5.3347 2.0973 H 1 UNK 0.0429 146 H60 -0.4589 -7.0444 1.7542 H 1 UNK 0.0429 147 H61 -0.1492 -6.1087 0.3114 H 1 UNK 0.0429 148 H62 0.6038 -7.6719 0.5173 H 1 UNK 0.0429 149 H63 -4.3224 -5.3521 -1.1921 H 1 UNK 0.0429 150 H64 -4.4387 -7.0738 -0.9178 H 1 UNK 0.0429 151 H65 -2.8735 -6.3268 -1.1304 H 1 UNK 0.0429 152 H66 -1.5456 -3.2535 -0.9572 H 1 UNK 0.0429 153 H67 -2.2233 -4.7916 -0.4799 H 1 UNK 0.0429 154 H68 -1.8812 -3.5754 0.7271 H 1 UNK 0.0429 155 H69 -3.2250 1.1713 -3.3016 H 1 UNK 0.0429 156 H70 -4.2198 -0.2647 -3.3379 H 1 UNK 0.0429 157 H71 -2.5036 -0.3981 -3.0384 H 1 UNK 0.0429 158 H72 -3.1860 3.9576 -2.6512 H 1 UNK 0.0566 159 H73 1.1516 3.0578 -0.7116 H 1 UNK 0.0288 160 H74 -0.1251 3.8533 0.1778 H 1 UNK 0.0288 161 H75 -2.5512 4.9905 0.0482 H 1 UNK 0.0569 162 H76 -5.0906 4.1551 -1.3934 H 1 UNK 0.0311 163 H77 -5.0351 5.3641 -0.1284 H 1 UNK 0.0311 164 H78 6.1853 -1.4123 -1.3488 H 1 UNK 0.0290 165 H79 5.3275 0.0870 -1.0573 H 1 UNK 0.0290 166 H80 3.6308 -6.2559 -2.0484 H 1 UNK 0.0290 167 H81 4.8024 -5.0593 -1.5505 H 1 UNK 0.0290 168 H82 -4.4374 -9.2027 0.8832 H 1 UNK 0.0290 169 H83 -3.9292 -8.7295 -0.7217 H 1 UNK 0.0290 170 H84 -2.7513 -4.9737 2.8192 H 1 UNK 0.0290 171 H85 -2.7084 -3.4504 1.9514 H 1 UNK 0.0290 172 H86 0.8918 -2.6779 0.7982 H 1 UNK 0.0560 173 H87 1.3494 -1.9805 -0.7458 H 1 UNK 0.0560 174 H88 7.7041 -0.8457 0.5522 H 1 UNK 0.0296 175 H89 5.5157 -7.7468 -2.7350 H 1 UNK 0.0296 176 H90 -2.0483 -10.3734 -0.5459 H 1 UNK 0.0296 177 H91 -4.9154 -4.1895 3.8612 H 1 UNK 0.0296 178 H92 7.8279 -3.8878 2.4284 H 1 UNK 0.0321 179 H93 -4.6167 -1.8337 -3.3159 H 1 UNK 0.0318 180 H94 -4.0286 3.3681 1.2678 H 1 UNK 0.0327 181 H95 2.3623 -9.7462 0.1142 H 1 UNK 0.0640 182 H96 -0.1917 -6.3662 -1.9256 H 1 UNK 0.0639 183 H97 -0.4482 1.6402 1.3913 H 1 UNK 0.0642 184 H98 4.9883 -0.6922 1.2926 H 1 UNK 0.0598 185 H99 5.7271 -7.3052 -0.2531 H 1 UNK 0.0598 186 H100 -2.1484 -8.7795 1.5741 H 1 UNK 0.0597 187 H101 -5.2004 -5.0708 1.8001 H 1 UNK 0.0597 188 H102 5.1150 -4.8180 3.1975 H 1 UNK 0.0644 189 H103 -2.9472 -2.1326 -2.0250 H 1 UNK 0.0599 190 H104 -3.5003 2.3995 -1.5307 H 1 UNK 0.0624 191 H105 -5.0396 1.2310 0.7265 H 1 UNK 0.0619 192 H106 -5.8623 2.4996 -1.6954 H 1 UNK 0.2099 193 H107 0.6000 -10.8565 -2.0394 H 1 UNK 0.2935 194 H108 3.2239 -7.3660 1.5801 H 1 UNK 0.2935 195 H109 7.1485 -2.6032 -0.2312 H 1 UNK 0.2935 196 H110 -3.3290 1.8124 1.7135 H 1 UNK 0.2935 @BOND 1 25 1 1 2 26 2 1 3 27 25 2 4 28 27 1 5 34 3 1 6 34 4 1 7 29 34 1 8 35 5 1 9 35 6 1 10 30 35 1 11 36 7 1 12 36 8 1 13 31 36 1 14 37 9 1 15 37 10 1 16 32 37 1 17 38 11 1 18 38 12 1 19 39 13 1 20 39 14 1 21 40 15 1 22 40 28 1 23 41 16 1 24 42 17 1 25 43 26 1 26 44 29 1 27 45 30 1 28 46 31 1 29 47 32 1 30 33 48 1 31 49 38 1 32 50 39 1 33 52 40 1 34 51 52 1 35 41 53 1 36 45 54 1 37 44 55 1 38 51 56 1 39 42 57 1 40 43 58 1 41 46 59 1 42 47 60 1 43 49 61 1 44 50 62 1 45 63 41 1 46 54 63 2 47 64 42 1 48 53 64 2 49 65 43 1 50 56 65 2 51 66 49 1 52 55 66 2 53 67 18 1 54 67 33 1 55 58 67 am 56 68 19 1 57 68 44 1 58 48 68 am 59 69 20 1 60 69 45 1 61 61 69 am 62 70 21 1 63 70 46 1 64 57 70 am 65 71 22 1 66 71 47 1 67 59 71 am 68 72 23 1 69 72 50 1 70 60 72 am 71 73 24 1 72 73 51 1 73 73 62 am 74 48 74 2 75 52 75 1 76 53 76 1 77 54 77 1 78 55 78 1 79 56 79 1 80 57 80 2 81 58 81 2 82 59 82 2 83 60 83 2 84 61 84 2 85 62 85 2 86 1 86 1 87 1 87 1 88 1 88 1 89 2 89 1 90 2 90 1 91 2 91 1 92 3 92 1 93 3 93 1 94 3 94 1 95 4 95 1 96 4 96 1 97 4 97 1 98 5 98 1 99 5 99 1 100 5 100 1 101 6 101 1 102 6 102 1 103 6 103 1 104 7 104 1 105 7 105 1 106 7 106 1 107 8 107 1 108 8 108 1 109 8 109 1 110 9 110 1 111 9 111 1 112 9 112 1 113 10 113 1 114 10 114 1 115 10 115 1 116 11 116 1 117 11 117 1 118 11 118 1 119 12 119 1 120 12 120 1 121 12 121 1 122 13 122 1 123 13 123 1 124 13 124 1 125 14 125 1 126 14 126 1 127 14 127 1 128 15 128 1 129 15 129 1 130 15 130 1 131 16 131 1 132 16 132 1 133 16 133 1 134 17 134 1 135 17 135 1 136 17 136 1 137 18 137 1 138 18 138 1 139 18 139 1 140 19 140 1 141 19 141 1 142 19 142 1 143 20 143 1 144 20 144 1 145 20 145 1 146 21 146 1 147 21 147 1 148 21 148 1 149 22 149 1 150 22 150 1 151 22 151 1 152 23 152 1 153 23 153 1 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11.4089 -8.9497 1.0262 O.2 1 UNK -0.2738 10 O1 18.6784 -10.1576 -0.5319 O.2 1 UNK -0.2743 11 O2 15.0435 -12.1390 0.0818 O.2 1 UNK -0.2738 12 C5 14.3855 -9.0836 1.3954 C.3 1 UNK -0.0258 13 C6 14.8803 -7.8932 0.5514 C.3 1 UNK -0.0461 14 C7 15.3000 -6.7425 1.4831 C.3 1 UNK -0.0126 15 C8 15.7361 -5.5335 0.6356 C.3 1 UNK -0.0354 16 C9 10.9535 -8.3901 -1.2289 C.3 1 UNK 0.1023 17 C10 11.7866 -7.2791 -1.8978 C.3 1 UNK -0.0243 18 N3 9.8608 -7.6261 -0.6626 N.am 1 UNK -0.2884 19 C11 11.3068 -5.9285 -1.3219 C.3 1 UNK -0.0350 20 C12 9.9696 -6.1832 -0.6004 C.3 1 UNK 0.0156 21 C13 8.7600 -8.2555 -0.1984 C.2 1 UNK 0.2373 22 C14 7.6732 -7.4110 0.4056 C.3 1 UNK 0.1094 23 N4 6.4035 -8.1101 0.4547 N.am 1 UNK -0.3017 24 C15 5.3621 -7.5934 -0.2236 C.2 1 UNK 0.2344 25 C16 4.0456 -8.2927 -0.0527 C.3 1 UNK 0.1076 26 N5 2.9991 -7.3141 0.1840 N.am 1 UNK -0.3020 27 O3 8.6159 -9.4665 -0.2520 O.2 1 UNK -0.2735 28 C17 8.0880 -6.9588 1.8180 C.3 1 UNK 0.0309 29 S 6.8733 -5.7565 2.4379 S.3 1 UNK -0.0906 30 S1 6.7057 -4.4443 0.8996 S.3 1 UNK -0.0869 31 O4 5.4350 -6.6025 -0.9326 O.2 1 UNK -0.2737 32 C18 3.7302 -9.1569 -1.2877 C.3 1 UNK 0.0506 33 C19 2.4995 -9.9782 -1.0315 C.2 1 UNK 0.2127 34 O5 1.5009 -9.8032 -1.7102 O.2 1 UNK -0.2760 35 N6 2.5617 -10.8883 -0.0426 N.am 1 UNK -0.3293 36 C20 2.9953 -6.6404 1.3516 C.2 1 UNK 0.2340 37 C21 1.9121 -5.6211 1.5461 C.3 1 UNK 0.0999 38 O6 3.8149 -6.8160 2.2388 O.2 1 UNK -0.2738 39 C22 0.5369 -6.3039 1.4234 C.3 1 UNK -0.0177 40 C23 -0.5172 -5.5061 2.2135 C.3 1 UNK 0.0259 41 C24 -1.5239 -4.9172 1.2682 C.2 1 UNK 0.2106 42 N7 -2.2473 -5.7792 0.5315 N.am 1 UNK -0.3293 43 O7 -1.6590 -3.7070 1.1966 O.2 1 UNK -0.2760 44 N8 2.0443 -4.5722 0.5510 N.am 1 UNK -0.3025 45 C25 -0.3605 -2.8707 -1.5655 C.ar 1 UNK -0.0451 46 C26 -1.0070 -4.0501 -1.9438 C.ar 1 UNK -0.0585 47 C27 1.1625 -2.8011 -1.5939 C.3 1 UNK -0.0007 48 C28 1.6909 -2.2979 -0.2377 C.3 1 UNK 0.1034 49 C29 1.5655 -3.3446 0.8317 C.2 1 UNK 0.2343 50 C30 -2.5043 -1.8287 -1.1463 C.ar 1 UNK -0.0615 51 C31 -3.1513 -3.0042 -1.5367 C.ar 1 UNK -0.0617 52 C32 -1.1091 -1.7599 -1.1661 C.ar 1 UNK -0.0585 53 C33 -2.4029 -4.1125 -1.9419 C.ar 1 UNK -0.0615 54 N9 5.9040 -1.5218 0.1840 N.am 1 UNK -0.2990 55 C34 7.2146 -1.2091 0.1993 C.2 1 UNK 0.2626 56 C35 8.1757 -2.3461 -0.0086 C.3 1 UNK 0.0631 57 C36 8.1026 -3.3187 1.1831 C.3 1 UNK 0.0554 58 C37 3.5664 -1.0404 0.6010 C.2 1 UNK 0.2343 59 O8 2.9786 -0.7686 1.6355 O.2 1 UNK -0.2738 60 C38 4.9294 -0.4608 0.3550 C.3 1 UNK 0.1035 61 N10 3.0563 -1.8247 -0.3684 N.am 1 UNK -0.3022 62 O9 1.0397 -3.0466 1.8919 O.2 1 UNK -0.2738 63 C39 4.9002 0.4235 -0.9087 C.3 1 UNK -0.0007 64 C40 2.5344 1.1992 -1.3524 C.ar 1 UNK -0.0585 65 C41 3.7880 1.4608 -0.7932 C.ar 1 UNK -0.0451 66 C42 1.4999 2.1277 -1.2101 C.ar 1 UNK -0.0615 67 C43 1.7244 3.3224 -0.5210 C.ar 1 UNK -0.0617 68 C44 4.0203 2.6660 -0.1253 C.ar 1 UNK -0.0585 69 C45 2.9861 3.5948 0.0145 C.ar 1 UNK -0.0615 70 N11 9.5531 -1.8515 -0.1519 N.4 1 UNK 0.2280 71 O10 7.6346 -0.0748 0.3658 O.2 1 UNK -0.2696 72 N12 16.1208 -4.4275 1.5243 N.4 1 UNK 0.2185 73 H 17.4654 -13.0337 -0.3378 H 1 UNK 0.1450 74 H1 18.8324 -12.4424 0.4925 H 1 UNK 0.1450 75 H2 16.4580 -11.9358 -1.9977 H 1 UNK 0.0558 76 H3 17.0973 -10.4038 -2.5449 H 1 UNK 0.0558 77 H4 15.5257 -9.3188 -1.2094 H 1 UNK 0.1492 78 H5 13.2213 -10.8471 1.0967 H 1 UNK 0.0594 79 H6 13.1616 -9.6604 -1.4760 H 1 UNK 0.1495 80 H7 15.2065 -9.4872 1.9504 H 1 UNK 0.0288 81 H8 13.6221 -8.7412 2.0624 H 1 UNK 0.0288 82 H9 14.0932 -7.5613 -0.0929 H 1 UNK 0.0268 83 H10 15.7193 -8.1986 -0.0382 H 1 UNK 0.0268 84 H11 16.1157 -7.0604 2.0983 H 1 UNK 0.0317 85 H12 14.4739 -6.4651 2.1040 H 1 UNK 0.0317 86 H13 14.9243 -5.2238 0.0111 H 1 UNK 0.0813 87 H14 16.5705 -5.8078 0.0245 H 1 UNK 0.0813 88 H15 10.6361 -9.1810 -1.8759 H 1 UNK 0.0597 89 H16 11.6374 -7.2982 -2.9572 H 1 UNK 0.0288 90 H17 12.8293 -7.4220 -1.7049 H 1 UNK 0.0288 91 H18 11.1663 -5.2227 -2.1137 H 1 UNK 0.0281 92 H19 12.0314 -5.5286 -0.6437 H 1 UNK 0.0281 93 H20 10.0032 -5.8396 0.4124 H 1 UNK 0.0465 94 H21 9.1395 -5.6697 -1.0388 H 1 UNK 0.0465 95 H22 7.5397 -6.5543 -0.2215 H 1 UNK 0.0603 96 H23 6.3057 -8.9423 0.9716 H 1 UNK 0.1495 97 H24 4.0997 -8.9440 0.7945 H 1 UNK 0.0599 98 H25 2.3061 -7.1460 -0.4948 H 1 UNK 0.1495 99 H26 9.0553 -6.5032 1.7788 H 1 UNK 0.0407 100 H27 8.1237 -7.8051 2.4717 H 1 UNK 0.0407 101 H28 4.5563 -9.8071 -1.4869 H 1 UNK 0.0381 102 H29 3.5615 -8.5204 -2.1311 H 1 UNK 0.0381 103 H30 3.3905 -10.9933 0.4783 H 1 UNK 0.1449 104 H31 1.7785 -11.4493 0.1601 H 1 UNK 0.1449 105 H32 1.9988 -5.1855 2.5196 H 1 UNK 0.0595 106 H33 0.5978 -7.2973 1.8163 H 1 UNK 0.0292 107 H34 0.2520 -6.3392 0.3926 H 1 UNK 0.0292 108 H35 -0.0349 -4.7188 2.7543 H 1 UNK 0.0359 109 H36 -1.0158 -6.1607 2.8974 H 1 UNK 0.0359 110 H37 -2.1021 -6.7485 0.6244 H 1 UNK 0.1449 111 H38 -2.9220 -5.4409 -0.1006 H 1 UNK 0.1449 112 H39 2.4766 -4.7550 -0.3144 H 1 UNK 0.1495 113 H40 -0.4538 -4.8748 -2.2245 H 1 UNK 0.0620 114 H41 1.4724 -2.1290 -2.3666 H 1 UNK 0.0336 115 H42 1.5558 -3.7779 -1.7841 H 1 UNK 0.0336 116 H43 1.0824 -1.4726 0.0682 H 1 UNK 0.0598 117 H44 -3.0571 -1.0115 -0.8434 H 1 UNK 0.0618 118 H45 -4.1820 -3.0538 -1.5258 H 1 UNK 0.0618 119 H46 -0.6313 -0.8892 -0.8859 H 1 UNK 0.0620 120 H47 -2.8812 -4.9771 -2.2398 H 1 UNK 0.0618 121 H48 5.6129 -2.4539 0.0590 H 1 UNK 0.1497 122 H49 7.8998 -2.8553 -0.9083 H 1 UNK 0.0957 123 H50 9.0121 -3.8781 1.2522 H 1 UNK 0.0445 124 H51 7.9671 -2.7790 2.0970 H 1 UNK 0.0445 125 H52 5.2080 0.1338 1.1999 H 1 UNK 0.0598 126 H53 3.5999 -2.0722 -1.1510 H 1 UNK 0.1495 127 H54 4.7243 -0.1906 -1.7671 H 1 UNK 0.0336 128 H55 5.8399 0.9254 -1.0083 H 1 UNK 0.0336 129 H56 2.3728 0.3211 -1.8700 H 1 UNK 0.0620 130 H57 0.5706 1.9312 -1.6137 H 1 UNK 0.0618 131 H58 0.9579 4.0040 -0.4075 H 1 UNK 0.0618 132 H59 4.9541 2.8696 0.2640 H 1 UNK 0.0620 133 H60 3.1540 4.4824 0.5134 H 1 UNK 0.0618 134 H61 9.8294 -1.3632 0.7000 H 1 UNK 0.2002 135 H62 9.6033 -1.2097 -0.9431 H 1 UNK 0.2002 136 H63 10.1820 -2.6384 -0.3119 H 1 UNK 0.2002 137 H64 15.3250 -4.1666 2.1065 H 1 UNK 0.1994 138 H65 16.4094 -3.6256 0.9638 H 1 UNK 0.1994 139 H66 16.8949 -4.7229 2.1192 H 1 UNK 0.1994 @BOND 1 2 1 am 2 3 2 1 3 4 3 1 4 5 4 am 5 6 5 1 6 6 12 1 7 7 6 1 8 8 7 am 9 8 9 2 10 2 10 2 11 5 11 2 12 12 13 1 13 13 14 1 14 14 15 1 15 16 8 1 16 16 17 1 17 18 16 1 18 19 17 1 19 18 20 1 20 20 19 1 21 21 18 am 22 22 21 1 23 22 23 1 24 23 24 am 25 24 25 1 26 25 32 1 27 25 26 1 28 21 27 2 29 28 22 1 30 29 28 1 31 30 29 1 32 24 31 2 33 32 33 1 34 33 34 2 35 33 35 am 36 26 36 am 37 36 37 1 38 37 39 1 39 36 38 2 40 39 40 1 41 40 41 1 42 41 42 am 43 41 43 2 44 37 44 1 45 45 46 ar 46 47 45 1 47 48 47 1 48 44 49 am 49 49 48 1 50 50 51 ar 51 45 52 ar 52 52 50 ar 53 46 53 ar 54 53 51 ar 55 54 55 am 56 55 56 1 57 56 70 1 58 57 30 1 59 56 57 1 60 58 59 2 61 60 54 1 62 60 58 1 63 60 63 1 64 48 61 1 65 61 58 am 66 49 62 2 67 63 65 1 68 65 64 ar 69 64 66 ar 70 66 67 ar 71 65 68 ar 72 67 69 ar 73 69 68 ar 74 55 71 2 75 15 72 1 76 1 73 1 77 1 74 1 78 3 75 1 79 3 76 1 80 4 77 1 81 6 78 1 82 7 79 1 83 12 80 1 84 12 81 1 85 13 82 1 86 13 83 1 87 14 84 1 88 14 85 1 89 15 86 1 90 15 87 1 91 16 88 1 92 17 89 1 93 17 90 1 94 19 91 1 95 19 92 1 96 20 93 1 97 20 94 1 98 22 95 1 99 23 96 1 100 25 97 1 101 26 98 1 102 28 99 1 103 28 100 1 104 32 101 1 105 32 102 1 106 35 103 1 107 35 104 1 108 37 105 1 109 39 106 1 110 39 107 1 111 40 108 1 112 40 109 1 113 42 110 1 114 42 111 1 115 44 112 1 116 46 113 1 117 47 114 1 118 47 115 1 119 48 116 1 120 50 117 1 121 51 118 1 122 52 119 1 123 53 120 1 124 54 121 1 125 56 122 1 126 57 123 1 127 57 124 1 128 60 125 1 129 61 126 1 130 63 127 1 131 63 128 1 132 64 129 1 133 66 130 1 134 67 131 1 135 68 132 1 136 69 133 1 137 70 134 1 138 70 135 1 139 70 136 1 140 72 137 1 141 72 138 1 142 72 139 1 @MOLECULE FDBD00007 139 143 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.0755 1.1003 -0.2067 C.2 1 UNK 0.2345 2 C1 7.8467 -0.2463 -0.8322 C.3 1 UNK 0.1091 3 O 8.9500 1.2457 0.6329 O.2 1 UNK -0.2737 4 N 8.8809 -1.1784 -0.4182 N.am 1 UNK -0.3016 5 S 6.1363 -2.3341 -1.2855 S.3 1 UNK -0.0907 6 C2 6.4454 -0.7541 -0.4464 C.3 1 UNK 0.0309 7 N1 7.2723 2.0968 -0.6281 N.am 1 UNK -0.3062 8 C3 10.6144 -2.8158 -0.9100 C.3 1 UNK 0.1252 9 C4 9.4634 -1.9566 -1.3505 C.2 1 UNK 0.2365 10 O1 9.1191 -1.9812 -2.5210 O.2 1 UNK -0.2737 11 C5 11.6950 -1.9974 -0.1711 C.3 1 UNK 0.0792 12 N2 10.1749 -3.9416 -0.1039 N.am 1 UNK -0.3003 13 O2 11.1888 -1.5045 1.0727 O.3 1 UNK -0.3897 14 C6 12.1780 -0.8238 -1.0446 C.3 1 UNK -0.0367 15 C7 11.0464 -4.9467 0.1159 C.2 1 UNK 0.2340 16 O3 12.1770 -4.9600 -0.3458 O.2 1 UNK -0.2738 17 C8 10.5723 -6.0833 0.9802 C.3 1 UNK 0.0994 18 N3 9.4904 -6.7888 0.3144 N.am 1 UNK -0.3025 19 N4 11.7789 -11.4614 1.5480 N.4 1 UNK 0.2185 20 C9 11.3518 -10.0947 1.2172 C.3 1 UNK -0.0354 21 C10 11.7214 -7.0651 1.3028 C.3 1 UNK -0.0258 22 C11 12.5107 -9.3400 0.5389 C.3 1 UNK -0.0126 23 C12 12.0313 -7.9505 0.0782 C.3 1 UNK -0.0461 24 C13 9.2574 -10.1058 -1.2890 C.3 1 UNK -0.0201 25 N5 10.9096 -11.5022 -1.7282 N.4 1 UNK -0.3604 26 C14 10.4535 -10.2591 -1.9960 C.3 1 UNK 0.0060 27 C15 9.0241 -11.2874 -0.5909 C.3 1 UNK 0.0029 28 C16 8.9096 -7.8370 0.9329 C.2 1 UNK 0.2343 29 C17 8.3688 -8.8670 -1.2828 C.3 1 UNK 0.0013 30 C18 10.0748 -12.1435 -0.8899 C.3 1 UNK 0.0467 31 C19 7.8790 -8.5983 0.1539 C.3 1 UNK 0.1034 32 O4 9.1857 -8.2005 2.0647 O.2 1 UNK -0.2738 33 N6 6.6046 -7.9076 0.1747 N.am 1 UNK -0.3022 34 C20 7.9877 -11.6589 0.2660 C.3 1 UNK -0.0523 35 C21 10.1450 -13.4280 -0.3498 C.3 1 UNK -0.0378 36 C22 8.0563 -12.9424 0.8197 C.3 1 UNK -0.0611 37 C23 9.1135 -13.8109 0.5150 C.3 1 UNK -0.0598 38 C24 5.5189 -8.5265 -0.3299 C.2 1 UNK 0.2343 39 C25 4.2274 -7.7655 -0.2381 C.3 1 UNK 0.1034 40 O5 5.5466 -9.6354 -0.8404 O.2 1 UNK -0.2738 41 C26 3.2189 -8.1914 -1.3219 C.3 1 UNK -0.0007 42 N7 4.4787 -6.3388 -0.2960 N.am 1 UNK -0.3021 43 C27 2.2583 -9.2102 -0.7215 C.3 1 UNK -0.0451 44 C28 2.5933 -10.5665 -0.7123 C.3 1 UNK -0.0585 45 C29 1.0432 -8.7844 -0.1790 C.3 1 UNK -0.0585 46 C30 0.1675 -9.7153 0.3852 C.3 1 UNK -0.0615 47 C31 1.7186 -11.4970 -0.1456 C.3 1 UNK -0.0615 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1.4091 C.3 1 UNK 0.0728 70 O9 7.1254 4.6975 2.0161 O.3 1 UNK -0.3902 71 C48 5.4214 3.0489 1.4667 C.3 1 UNK -0.0371 72 H 7.8980 -0.1621 -1.8976 H 1 UNK 0.0603 73 H1 9.1511 -1.2402 0.5265 H 1 UNK 0.1495 74 H2 5.7092 -0.0383 -0.7473 H 1 UNK 0.0407 75 H3 6.3901 -0.8911 0.6133 H 1 UNK 0.0407 76 H4 6.5912 1.9306 -1.3192 H 1 UNK 0.1492 77 H5 11.0580 -3.2093 -1.8007 H 1 UNK 0.0621 78 H6 12.5249 -2.6433 0.0263 H 1 UNK 0.0614 79 H7 9.2653 -3.9699 0.2717 H 1 UNK 0.1496 80 H8 10.4353 -0.9171 0.9051 H 1 UNK 0.2099 81 H9 11.3563 -0.1697 -1.2493 H 1 UNK 0.0255 82 H10 12.5704 -1.2023 -1.9653 H 1 UNK 0.0255 83 H11 12.9427 -0.2843 -0.5259 H 1 UNK 0.0255 84 H12 10.2202 -5.6737 1.9039 H 1 UNK 0.0594 85 H13 9.1851 -6.5050 -0.5775 H 1 UNK 0.1495 86 H14 11.0098 -11.9587 1.9969 H 1 UNK 0.1994 87 H15 12.5763 -11.4241 2.1830 H 1 UNK 0.1994 88 H16 12.0471 -11.9500 0.6937 H 1 UNK 0.1994 89 H17 11.0702 -9.5830 2.1137 H 1 UNK 0.0813 90 H18 10.5162 -10.1356 0.5501 H 1 UNK 0.0813 91 H19 11.4333 -7.6875 2.1241 H 1 UNK 0.0288 92 H20 12.5966 -6.5041 1.5562 H 1 UNK 0.0288 93 H21 12.8495 -9.8978 -0.3090 H 1 UNK 0.0317 94 H22 13.3124 -9.2228 1.2378 H 1 UNK 0.0317 95 H23 12.7975 -7.4881 -0.5083 H 1 UNK 0.0268 96 H24 11.1429 -8.0624 -0.5075 H 1 UNK 0.0268 97 H25 11.7384 -11.8860 -2.0957 H 1 UNK 0.1653 98 H26 10.9020 -9.5574 -2.6055 H 1 UNK 0.0810 99 H27 7.5268 -9.0279 -1.9232 H 1 UNK 0.0337 100 H28 8.9263 -8.0243 -1.6348 H 1 UNK 0.0337 101 H29 7.7311 -9.5493 0.6215 H 1 UNK 0.0598 102 H30 6.5334 -7.0008 0.5514 H 1 UNK 0.1495 103 H31 7.2079 -11.0181 0.4812 H 1 UNK 0.0624 104 H32 10.9226 -14.0670 -0.5778 H 1 UNK 0.0638 105 H33 7.3141 -13.2555 1.4648 H 1 UNK 0.0618 106 H34 9.1316 -14.7524 0.9372 H 1 UNK 0.0618 107 H35 3.7830 -8.0013 0.7063 H 1 UNK 0.0598 108 H36 3.7405 -8.6306 -2.1465 H 1 UNK 0.0336 109 H37 2.6750 -7.3380 -1.6695 H 1 UNK 0.0336 110 H38 5.3071 -5.9911 -0.6985 H 1 UNK 0.1495 111 H39 3.4860 -10.8808 -1.1237 H 1 UNK 0.0620 112 H40 0.7928 -7.7834 -0.1950 H 1 UNK 0.0620 113 H41 -0.7298 -9.4021 0.7873 H 1 UNK 0.0618 114 H42 1.9672 -12.4985 -0.1336 H 1 UNK 0.0618 115 H43 -0.1377 -11.7576 0.8264 H 1 UNK 0.0618 116 H44 4.2077 -3.7937 -0.8328 H 1 UNK 0.0603 117 H45 2.7293 -2.7484 1.3726 H 1 UNK 0.1497 118 H46 5.1529 -4.5630 1.8476 H 1 UNK 0.0407 119 H47 4.9289 -2.8528 1.6564 H 1 UNK 0.0407 120 H48 -0.1044 -2.2038 -0.7865 H 1 UNK 0.0952 121 H49 1.6846 -0.4365 -0.5906 H 1 UNK 0.0373 122 H50 1.6982 -0.7284 1.1302 H 1 UNK 0.0373 123 H51 0.6882 -2.7489 1.9771 H 1 UNK 0.2002 124 H52 -0.3222 -3.6952 1.0508 H 1 UNK 0.2002 125 H53 -0.7903 -2.1578 1.4883 H 1 UNK 0.2002 126 H54 -0.2046 -0.0489 2.5071 H 1 UNK 0.0620 127 H55 -0.2958 0.5746 -1.6533 H 1 UNK 0.0620 128 H56 -2.2423 2.0059 -1.3965 H 1 UNK 0.0618 129 H57 -2.1527 1.3802 2.7641 H 1 UNK 0.0618 130 H58 -3.1732 2.4040 0.8117 H 1 UNK 0.0618 131 H59 8.4603 3.6919 -0.0372 H 1 UNK 0.0546 132 H60 5.6049 4.3475 -0.7105 H 1 UNK 0.0576 133 H61 6.8485 4.2565 -1.9387 H 1 UNK 0.0576 134 H62 6.9009 5.9420 0.3626 H 1 UNK 0.2095 135 H63 7.4718 2.6841 1.9522 H 1 UNK 0.0610 136 H64 6.6252 5.3720 1.5305 H 1 UNK 0.2098 137 H65 4.8524 3.7767 0.9269 H 1 UNK 0.0255 138 H66 5.0981 3.0281 2.4865 H 1 UNK 0.0255 139 H67 5.2759 2.0845 1.0267 H 1 UNK 0.0255 @BOND 1 1 3 2 2 1 7 am 3 2 1 1 4 4 2 1 5 2 6 1 6 9 4 am 7 6 5 1 8 5 53 1 9 8 9 1 10 8 11 1 11 12 8 1 12 9 10 2 13 11 13 1 14 11 14 1 15 15 12 am 16 15 16 2 17 17 15 1 18 18 17 1 19 17 21 1 20 28 18 am 21 20 19 1 22 22 20 1 23 21 23 1 24 23 22 1 25 24 26 1 26 24 27 1 27 29 24 1 28 26 25 1 29 30 25 1 30 27 30 1 31 27 34 1 32 31 28 1 33 28 32 2 34 30 35 1 35 31 29 1 36 31 33 1 37 33 38 am 38 34 36 1 39 35 37 1 40 36 37 1 41 38 39 1 42 38 40 2 43 39 41 1 44 39 42 1 45 41 43 1 46 42 49 am 47 43 44 1 48 43 45 1 49 44 47 1 50 45 46 1 51 46 48 1 52 47 48 1 53 49 50 1 54 49 51 2 55 50 52 1 56 50 54 1 57 52 55 am 58 53 54 1 59 55 57 2 60 55 56 1 61 56 58 1 62 56 59 1 63 58 60 1 64 60 61 1 65 60 62 1 66 61 64 1 67 62 63 1 68 63 65 1 69 64 65 1 70 7 66 1 71 66 67 1 72 66 69 1 73 67 68 1 74 69 70 1 75 69 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-1.0098 C.3 1 UNK 0.0000 69 C50 0.0187 -2.0299 -1.8461 C.3 1 UNK 0.0000 70 C51 1.9013 -3.0175 -2.5191 C.3 1 UNK 0.0000 71 N11 0.8216 -2.1622 -0.6197 N.4 1 UNK 1.0000 72 N12 0.4500 -3.1274 -2.7238 N.4 1 UNK 1.0000 73 C52 3.2323 -5.0532 -0.8408 C.3 1 UNK 0.0000 74 C53 3.2820 -6.3350 0.0115 C.3 1 UNK 0.0000 75 C54 2.7963 -5.4017 -2.2768 C.3 1 UNK 0.0000 76 C55 3.7736 -6.4128 -2.9053 C.3 1 UNK 0.0000 77 C56 -0.0559 -4.4089 -2.1970 C.3 1 UNK 0.0000 78 O7 0.0374 -5.4566 -3.1628 O.3 1 UNK 0.0000 79 C57 -0.8042 -6.5070 -2.6872 C.3 1 UNK 0.0000 80 C58 -1.1171 -7.5026 -3.8189 C.3 1 UNK 0.0000 81 O8 0.0682 -8.2290 -4.1524 O.3 1 UNK 0.0000 82 C59 -1.5363 -4.3904 -1.7639 C.3 1 UNK 0.0000 83 O9 -1.5804 -4.2888 -0.3366 O.3 1 UNK 0.0000 84 C60 -2.0718 -5.7563 -2.2400 C.3 1 UNK 0.0000 85 O10 -2.7667 -6.4479 -1.1955 O.3 1 UNK 0.0000 86 O11 -2.0838 -8.9629 -1.2933 O.3 1 UNK -0.5000 87 O12 -4.3621 -8.2812 -0.2160 O.3 1 UNK 0.0000 88 C61 -6.5096 -7.8904 -1.3104 C.3 1 UNK 0.0000 89 P -3.3122 -7.9415 -1.3771 P.3 1 UNK 0.0000 90 O13 -3.9708 -8.0740 -2.7070 O.2 1 UNK -0.5000 91 Co 0.8831 -0.6152 0.5788 Co.oh 1 UNK 0.0000 92 C62 1.0915 0.9208 1.8669 C.1 1 UNK 0.0000 93 N13 1.2101 1.8028 2.6071 N.1 1 UNK 0.0000 94 H -3.3029 -2.2349 1.5058 H 1 UNK 0.0000 95 H1 -3.5757 -0.3689 3.7723 H 1 UNK 0.0000 96 H2 -4.3700 -1.9412 3.7104 H 1 UNK 0.0000 97 H3 -2.6583 0.9193 -2.3457 H 1 UNK 0.0000 98 H4 -3.5394 3.1023 -1.6180 H 1 UNK 0.0000 99 H5 -2.2594 3.0093 -2.8264 H 1 UNK 0.0000 100 H6 -0.6924 3.9366 -1.4492 H 1 UNK 0.0000 101 H7 -1.4767 3.3172 0.0084 H 1 UNK 0.0000 102 H8 -5.0291 1.3096 -0.7249 H 1 UNK 0.0000 103 H9 -4.8467 -0.0168 0.3978 H 1 UNK 0.0000 104 H10 -4.4232 -0.2311 -1.2838 H 1 UNK 0.0000 105 H11 -2.0087 2.5017 0.8697 H 1 UNK 0.0000 106 H12 -3.1323 1.4904 1.8527 H 1 UNK 0.0000 107 H13 5.1729 -0.5159 0.2874 H 1 UNK 0.0000 108 H14 3.3911 -2.9895 3.9257 H 1 UNK 0.0000 109 H15 3.4070 -4.9072 1.6611 H 1 UNK 0.0000 110 H16 2.3860 -5.0889 3.0666 H 1 UNK 0.0000 111 H17 4.1503 -5.5844 4.4450 H 1 UNK 0.0000 112 H18 5.2333 -4.4931 3.6162 H 1 UNK 0.0000 113 H19 4.6233 -3.8596 0.5408 H 1 UNK 0.0000 114 H20 5.7740 -4.0398 1.8434 H 1 UNK 0.0000 115 H21 5.9718 -2.7564 0.6743 H 1 UNK 0.0000 116 H22 4.6956 -0.9917 3.7013 H 1 UNK 0.0000 117 H23 6.0142 -1.0486 2.5562 H 1 UNK 0.0000 118 H24 5.8164 -2.3320 3.7253 H 1 UNK 0.0000 119 H25 4.7531 0.8687 -2.0984 H 1 UNK 0.0000 120 H26 4.6446 3.2929 -1.2941 H 1 UNK 0.0000 121 H27 5.5135 2.1112 -0.2992 H 1 UNK 0.0000 122 H28 4.3244 3.2086 1.3225 H 1 UNK 0.0000 123 H29 3.2059 1.9121 0.9054 H 1 UNK 0.0000 124 H30 2.8671 -0.0868 -3.5324 H 1 UNK 0.0000 125 H31 3.7331 1.2463 -4.2578 H 1 UNK 0.0000 126 H32 1.9874 1.2022 -4.3183 H 1 UNK 0.0000 127 H33 2.9356 3.7636 -1.7233 H 1 UNK 0.0000 128 H34 1.7891 3.4992 -3.0481 H 1 UNK 0.0000 129 H35 -1.0425 2.5653 -3.1929 H 1 UNK 0.0000 130 H36 0.4050 1.9973 -3.9899 H 1 UNK 0.0000 131 H37 0.4806 3.3775 -2.9211 H 1 UNK 0.0000 132 H38 -0.4653 -4.3179 4.0381 H 1 UNK 0.0000 133 H39 1.1295 -3.9539 4.6524 H 1 UNK 0.0000 134 H40 0.9454 -5.0000 3.2650 H 1 UNK 0.0000 135 H41 -2.0337 0.2989 2.2482 H 1 UNK 0.0000 136 H42 -1.8358 -2.3496 -0.2851 H 1 UNK 0.0000 137 H43 -2.3855 -1.3562 -1.6133 H 1 UNK 0.0000 138 H44 -3.4925 -1.7962 -0.3350 H 1 UNK 0.0000 139 H45 -3.8701 -5.2228 3.5823 H 1 UNK 0.0000 140 H46 -4.1821 -3.5147 3.4092 H 1 UNK 0.0000 141 H47 -4.7671 -6.5275 2.0868 H 1 UNK 0.0000 142 H48 -4.8210 -5.7414 -0.6774 H 1 UNK 0.0000 143 H49 -6.3984 -5.6380 0.0809 H 1 UNK 0.0000 144 H50 -6.1157 -8.0360 0.7955 H 1 UNK 0.0000 145 H51 -1.8916 -4.3544 1.8303 H 1 UNK 0.0000 146 H52 -1.6847 -4.7090 3.5428 H 1 UNK 0.0000 147 H53 -1.6492 -1.2850 4.7684 H 1 UNK 0.0000 148 H54 -1.1771 -2.9307 5.1171 H 1 UNK 0.0000 149 H55 -2.8697 -2.5151 4.9924 H 1 UNK 0.0000 150 H56 -0.7186 5.7072 0.4735 H 1 UNK 0.0000 151 H57 -1.9547 6.8669 0.2863 H 1 UNK 0.0000 152 H58 5.3196 3.1182 -2.4686 H 1 UNK 0.0000 153 H59 5.7796 3.8040 -3.9605 H 1 UNK 0.0000 154 H60 4.0253 5.2387 -0.1642 H 1 UNK 0.0000 155 H61 2.4080 5.7314 -0.3861 H 1 UNK 0.0000 156 H62 3.4344 -7.5511 3.0608 H 1 UNK 0.0000 157 H63 4.6663 -8.3043 2.1537 H 1 UNK 0.0000 158 H64 -3.3642 3.8863 2.6032 H 1 UNK 0.0000 159 H65 -4.7015 4.6773 1.9005 H 1 UNK 0.0000 160 H66 -5.4518 -2.3720 1.4495 H 1 UNK 0.0000 161 H67 -6.4220 -1.0881 0.8858 H 1 UNK 0.0000 162 H68 1.2317 -4.5789 -0.2450 H 1 UNK 0.0000 163 H69 2.4876 -3.8800 0.7756 H 1 UNK 0.0000 164 H70 2.4106 -4.3630 -4.1079 H 1 UNK 0.0000 165 H71 3.7884 -3.7521 -3.1866 H 1 UNK 0.0000 166 H72 2.9892 -2.2097 -0.8151 H 1 UNK 0.0000 167 H73 0.2029 -1.0847 -2.3125 H 1 UNK 0.0000 168 H74 -1.0299 -2.0785 -1.6389 H 1 UNK 0.0000 169 H75 2.2713 -2.1933 -3.0925 H 1 UNK 0.0000 170 H76 0.3444 -2.7844 0.0326 H 1 UNK 0.0000 171 H77 0.1385 -3.0853 -3.6942 H 1 UNK 0.0000 172 H78 4.1989 -4.5947 -0.8613 H 1 UNK 0.0000 173 H79 2.3135 -6.7895 0.0289 H 1 UNK 0.0000 174 H80 3.5782 -6.0884 1.0097 H 1 UNK 0.0000 175 H81 3.9888 -7.0177 -0.4119 H 1 UNK 0.0000 176 H82 1.8172 -5.8318 -2.2411 H 1 UNK 0.0000 177 H83 4.7539 -5.9855 -2.9424 H 1 UNK 0.0000 178 H84 3.4508 -6.6516 -3.8971 H 1 UNK 0.0000 179 H85 3.7950 -7.3036 -2.3130 H 1 UNK 0.0000 180 H86 0.5687 -4.5755 -1.3443 H 1 UNK 0.0000 181 H87 -0.3640 -7.0878 -1.9038 H 1 UNK 0.0000 182 H88 -1.4625 -6.9683 -4.6792 H 1 UNK 0.0000 183 H89 -1.8757 -8.1846 -3.4958 H 1 UNK 0.0000 184 H90 0.7552 -7.6099 -4.4451 H 1 UNK 0.0000 185 H91 -2.1074 -3.5789 -2.1641 H 1 UNK 0.0000 186 H92 -1.0693 -5.0142 0.0551 H 1 UNK 0.0000 187 H93 -2.7925 -5.6671 -3.0258 H 1 UNK 0.0000 188 H94 -6.0279 -7.4888 -2.1773 H 1 UNK 0.0000 189 H95 -7.4602 -7.4170 -1.1790 H 1 UNK 0.0000 190 H96 -6.6500 -8.9437 -1.4361 H 1 UNK 0.0000 @BOND 1 2 1 1 2 91 2 1 3 3 4 1 4 3 58 1 5 4 5 1 6 5 6 2 7 5 65 am 8 7 8 2 9 91 7 1 10 8 44 1 11 8 9 1 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 2 16 12 60 am 17 14 9 1 18 14 15 1 19 14 16 1 20 16 17 1 21 17 18 2 22 17 64 am 23 20 19 1 24 19 39 1 25 20 21 2 26 91 20 1 27 21 22 1 28 21 34 1 29 23 22 2 30 24 23 1 31 23 31 1 32 24 25 2 33 91 24 1 34 25 26 1 35 26 27 1 36 26 31 1 37 27 28 1 38 28 29 1 39 29 30 2 40 29 63 am 41 31 32 1 42 31 33 1 43 34 35 1 44 34 39 1 45 35 36 1 46 36 37 1 47 37 38 2 48 37 62 am 49 39 40 1 50 39 41 1 51 41 42 1 52 42 43 2 53 42 61 am 54 19 44 2 55 44 45 1 56 1 46 2 57 25 46 1 58 46 47 1 59 2 48 1 60 48 3 1 61 49 48 1 62 7 49 1 63 49 14 1 64 49 50 1 65 51 52 1 66 52 53 2 67 52 54 am 68 54 55 1 69 55 56 1 70 56 87 1 71 56 88 1 72 57 51 1 73 1 58 1 74 58 57 1 75 58 59 1 76 68 66 1 77 66 73 1 78 67 75 1 79 68 70 1 80 71 68 1 81 71 69 1 82 69 72 1 83 70 67 1 84 71 91 1 85 72 70 1 86 73 74 1 87 75 73 1 88 75 76 1 89 72 77 1 90 77 78 1 91 77 82 1 92 78 79 1 93 79 80 1 94 80 81 1 95 82 83 1 96 82 84 1 97 84 79 1 98 84 85 1 99 85 89 1 100 89 86 1 101 89 87 1 102 89 90 2 103 91 92 1 104 92 93 3 105 3 94 1 106 4 95 1 107 4 96 1 108 9 97 1 109 10 98 1 110 10 99 1 111 11 100 1 112 11 101 1 113 15 102 1 114 15 103 1 115 15 104 1 116 16 105 1 117 16 106 1 118 22 107 1 119 26 108 1 120 27 109 1 121 27 110 1 122 28 111 1 123 28 112 1 124 32 113 1 125 32 114 1 126 32 115 1 127 33 116 1 128 33 117 1 129 33 118 1 130 34 119 1 131 35 120 1 132 35 121 1 133 36 122 1 134 36 123 1 135 40 124 1 136 40 125 1 137 40 126 1 138 41 127 1 139 41 128 1 140 45 129 1 141 45 130 1 142 45 131 1 143 47 132 1 144 47 133 1 145 47 134 1 146 48 135 1 147 50 136 1 148 50 137 1 149 50 138 1 150 51 139 1 151 51 140 1 152 54 141 1 153 55 142 1 154 55 143 1 155 56 144 1 156 57 145 1 157 57 146 1 158 59 147 1 159 59 148 1 160 59 149 1 161 60 150 1 162 60 151 1 163 61 152 1 164 61 153 1 165 62 154 1 166 62 155 1 167 63 156 1 168 63 157 1 169 64 158 1 170 64 159 1 171 65 160 1 172 65 161 1 173 66 162 1 174 66 163 1 175 67 164 1 176 67 165 1 177 68 166 1 178 69 167 1 179 69 168 1 180 70 169 1 181 71 170 1 182 72 171 1 183 73 172 1 184 74 173 1 185 74 174 1 186 74 175 1 187 75 176 1 188 76 177 1 189 76 178 1 190 76 179 1 191 77 180 1 192 79 181 1 193 80 182 1 194 80 183 1 195 81 184 1 196 82 185 1 197 83 186 1 198 84 187 1 199 88 188 1 200 88 189 1 201 88 190 1 @MOLECULE FDBD00009 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0661 -1.1129 2.4181 O.2 1 UNK -0.2654 2 O1 4.2383 1.9583 1.7563 O.2 1 UNK -0.2702 3 O2 7.3280 0.6119 -1.9919 O.co2 1 UNK -0.5479 4 O3 5.1868 0.6987 -2.7387 O.co2 1 UNK -0.5479 5 O4 5.4184 -4.4031 -0.0491 O.co2 1 UNK -0.5498 6 O5 6.6730 -3.2971 1.4840 O.co2 1 UNK -0.5498 7 N -4.6858 1.0429 0.7202 N.pl3 1 UNK -0.3275 8 N1 -5.3982 0.7346 -1.9034 N.pl3 1 UNK -0.2881 9 N2 -2.0258 1.9781 0.6864 N.pl3 1 UNK -0.3420 10 N3 -5.9999 -1.5729 -1.4202 N.2 1 UNK -0.1617 11 N4 -5.8364 -2.4909 0.7493 N.am 1 UNK -0.2540 12 N5 4.1843 0.7897 -0.2457 N.am 1 UNK -0.3034 13 N6 -6.6080 -3.7635 -1.0722 N.pl3 1 UNK -0.2898 14 C -4.2871 2.1186 -0.1819 C.3 1 UNK 0.0520 15 C1 -5.1708 2.0986 -1.4459 C.3 1 UNK 0.0341 16 C2 -2.8051 1.9677 -0.5227 C.3 1 UNK 0.0289 17 C3 -5.1981 -0.1524 0.2615 C.2 1 UNK 0.1814 18 C4 -5.5368 -0.3371 -1.0343 C.2 1 UNK 0.2987 19 C5 -0.6429 1.8550 0.7174 C.ar 1 UNK 0.0272 20 C6 -5.3593 -1.2845 1.2373 C.2 1 UNK 0.2833 21 C7 -6.1329 -2.6025 -0.5196 C.2 1 UNK 0.3518 22 C8 5.6077 0.5596 -0.3440 C.3 1 UNK 0.0632 23 C9 6.0486 -0.7319 0.3556 C.3 1 UNK -0.0241 24 C10 0.0712 1.7121 -0.4721 C.ar 1 UNK -0.0401 25 C11 0.0319 1.8757 1.9381 C.ar 1 UNK -0.0401 26 C12 2.1353 1.6102 0.7794 C.ar 1 UNK 0.0368 27 C13 1.4604 1.5897 -0.4411 C.ar 1 UNK -0.0479 28 C14 1.4210 1.7534 1.9690 C.ar 1 UNK -0.0479 29 C15 5.4638 -2.0319 -0.2112 C.3 1 UNK -0.0112 30 C16 3.5837 1.4830 0.8116 C.2 1 UNK 0.2446 31 C17 5.9814 0.6187 -1.8109 C.2 1 UNK 0.0620 32 C18 5.9195 -3.2758 0.5207 C.2 1 UNK 0.0418 33 H -4.5855 1.1753 1.6906 H 1 UNK 0.1468 34 H1 -5.4560 0.5662 -2.8717 H 1 UNK 0.1516 35 H2 -2.5010 2.0784 1.5427 H 1 UNK 0.1461 36 H3 -6.2416 -1.7236 -2.3626 H 1 UNK 0.4578 37 H4 -5.9514 -3.2591 1.3542 H 1 UNK 0.1760 38 H5 3.6057 0.4398 -0.9612 H 1 UNK 0.1496 39 H6 -6.8180 -3.8013 -2.0333 H 1 UNK 0.1493 40 H7 -6.7392 -4.5596 -0.5080 H 1 UNK 0.1493 41 H8 -4.4254 3.0676 0.2926 H 1 UNK 0.0528 42 H9 -6.1128 2.5538 -1.2213 H 1 UNK 0.0482 43 H10 -4.6684 2.6385 -2.2212 H 1 UNK 0.0482 44 H11 -2.6509 1.0423 -1.0372 H 1 UNK 0.0480 45 H12 -2.5006 2.7813 -1.1474 H 1 UNK 0.0480 46 H13 6.1419 1.3228 0.1824 H 1 UNK 0.0560 47 H14 5.7602 -0.6631 1.3837 H 1 UNK 0.0290 48 H15 7.1056 -0.7983 0.2033 H 1 UNK 0.0290 49 H16 -0.4281 1.6969 -1.3751 H 1 UNK 0.0636 50 H17 -0.4966 1.9815 2.8182 H 1 UNK 0.0636 51 H18 1.9888 1.4840 -1.3212 H 1 UNK 0.0626 52 H19 1.9204 1.7689 2.8720 H 1 UNK 0.0626 53 H20 5.7591 -2.1161 -1.2362 H 1 UNK 0.0325 54 H21 4.4018 -1.9730 -0.0950 H 1 UNK 0.0325 @BOND 1 1 20 2 2 2 30 2 3 3 31 ar 4 4 31 ar 5 5 32 ar 6 6 32 ar 7 7 14 1 8 7 17 1 9 8 15 1 10 8 18 1 11 9 16 1 12 9 19 1 13 10 18 1 14 10 21 2 15 11 20 am 16 11 21 1 17 12 22 1 18 12 30 am 19 13 21 1 20 14 15 1 21 14 16 1 22 17 18 2 23 17 20 1 24 19 24 ar 25 19 25 ar 26 22 23 1 27 22 31 1 28 23 29 1 29 24 27 ar 30 25 28 ar 31 26 27 ar 32 26 28 ar 33 26 30 1 34 29 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 16 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 27 51 1 54 28 52 1 55 29 53 1 56 29 54 1 @MOLECULE FDBD00010 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0689 -1.6919 -0.7660 O.co2 1 UNK -0.5442 2 O1 -2.4946 -1.1223 0.9038 O.co2 1 UNK -0.5442 3 N 1.6797 0.1409 1.1624 N.4 1 UNK -0.2472 4 N1 -2.7494 1.3693 -0.2178 N.4 1 UNK 0.2252 5 N2 2.8201 -0.3365 -0.6825 N.4 1 UNK -0.2498 6 C -0.3579 1.3004 0.3217 C.3 1 UNK 0.0610 7 C1 -1.5062 0.6397 -0.4567 C.3 1 UNK 0.0236 8 C2 0.9671 0.6020 0.1195 C.3 1 UNK 0.1471 9 C3 -1.7498 -0.7917 -0.0102 C.2 1 UNK 0.0898 10 C4 1.6556 0.3150 -1.0031 C.3 1 UNK 0.1315 11 C5 2.8043 -0.4249 0.6290 C.3 1 UNK 0.2425 12 H 1.4405 0.1989 2.1156 H 1 UNK 0.3104 13 H1 -2.6335 2.3414 -0.5041 H 1 UNK 0.2001 14 H2 -2.9798 1.3325 0.7752 H 1 UNK 0.2001 15 H3 -3.5027 0.9433 -0.7577 H 1 UNK 0.2001 16 H4 3.5141 -0.6651 -1.2986 H 1 UNK 0.3101 17 H5 -0.5976 1.2829 1.3644 H 1 UNK 0.0409 18 H6 -0.2538 2.2999 -0.0459 H 1 UNK 0.0409 19 H7 -1.2237 0.6536 -1.4886 H 1 UNK 0.0919 20 H8 1.3522 0.5502 -1.9611 H 1 UNK 0.1120 21 H9 3.5502 -0.8676 1.1881 H 1 UNK 0.1581 @BOND 1 1 9 ar 2 2 9 ar 3 3 8 1 4 3 11 1 5 4 7 1 6 5 10 1 7 5 11 1 8 6 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBD00011 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5774 0.5195 -1.7560 S.3 1 UNK -0.2086 2 O -0.3822 0.9094 -0.8817 O.3 1 UNK -0.3109 3 O1 0.6585 2.8305 1.9707 O.3 1 UNK -0.3863 4 O2 -1.6045 3.4810 0.5968 O.3 1 UNK -0.3803 5 O3 6.8896 0.2448 0.5036 O.co2 1 UNK -0.5442 6 O4 5.9878 -1.2381 1.9730 O.co2 1 UNK -0.5442 7 N -2.4400 0.0381 -0.0810 N.ar 1 UNK -0.1333 8 N1 -2.8667 -2.0828 0.4645 N.ar 1 UNK -0.2989 9 N2 -4.6957 0.8056 -0.5558 N.ar 1 UNK -0.1731 10 N3 5.9228 -3.0820 -0.0868 N.4 1 UNK 0.2249 11 N4 -6.3267 -0.9824 -0.2413 N.ar 1 UNK -0.2186 12 N5 -5.7001 -3.1857 0.4511 N.pl3 1 UNK -0.3412 13 C 0.6309 1.5820 -0.1162 C.3 1 UNK 0.1022 14 C1 0.0168 1.7958 1.2564 C.3 1 UNK 0.1169 15 C2 -1.4301 2.1021 0.9181 C.3 1 UNK 0.1728 16 C3 -1.6719 1.2582 -0.3346 C.3 1 UNK 0.2980 17 C4 1.8963 0.7437 -0.0891 C.3 1 UNK 0.0139 18 C5 4.2710 0.1647 -1.2336 C.3 1 UNK -0.0097 19 C6 -3.7934 -0.1183 -0.1927 C.ar 1 UNK 0.3369 20 C7 -1.9289 -1.1704 0.3158 C.ar 1 UNK 0.2499 21 C8 4.4271 -1.3135 -0.8875 C.3 1 UNK 0.0040 22 C9 2.8318 2.2744 -2.1056 C.3 1 UNK -0.0267 23 C10 -4.0370 -1.4388 0.1500 C.ar 1 UNK 0.1769 24 C11 5.8474 -1.6607 -0.4273 C.3 1 UNK 0.0167 25 C12 -5.3615 -1.8631 0.1171 C.ar 1 UNK 0.1499 26 C13 6.2207 -0.8928 0.8232 C.2 1 UNK 0.0894 27 C14 -5.9394 0.2786 -0.5510 C.ar 1 UNK 0.1247 28 H 1.5758 2.5750 2.1556 H 1 UNK 0.2100 29 H1 -1.4519 4.0194 1.3891 H 1 UNK 0.2103 30 H2 -2.7532 -3.0209 0.7407 H 1 UNK 0.1712 31 H3 5.6779 -3.6409 -0.9042 H 1 UNK 0.2001 32 H4 5.2715 -3.2850 0.6715 H 1 UNK 0.2001 33 H5 6.8716 -3.3107 0.2096 H 1 UNK 0.2001 34 H6 -6.6408 -3.4748 0.4243 H 1 UNK 0.1438 35 H7 -4.9965 -3.8231 0.7119 H 1 UNK 0.1438 36 H8 0.9259 2.5227 -0.5321 H 1 UNK 0.0633 37 H9 0.1170 0.9565 1.9124 H 1 UNK 0.0649 38 H10 -2.0953 1.8917 1.7293 H 1 UNK 0.0716 39 H11 -2.2571 1.8397 -1.0160 H 1 UNK 0.1445 40 H12 2.6254 1.2335 0.5220 H 1 UNK 0.0395 41 H13 1.6537 -0.2198 0.3081 H 1 UNK 0.0395 42 H14 4.5041 0.7543 -0.3717 H 1 UNK 0.0371 43 H15 4.9371 0.4036 -2.0362 H 1 UNK 0.0371 44 H16 -0.9250 -1.3450 0.4791 H 1 UNK 0.1600 45 H17 4.1953 -1.8955 -1.7549 H 1 UNK 0.0331 46 H18 3.7607 -1.5307 -0.0790 H 1 UNK 0.0331 47 H19 1.9141 2.7070 -2.4456 H 1 UNK 0.0333 48 H20 3.5793 2.3824 -2.8635 H 1 UNK 0.0333 49 H21 3.1525 2.7727 -1.2147 H 1 UNK 0.0333 50 H22 6.5112 -1.4098 -1.2281 H 1 UNK 0.0915 51 H23 -6.6981 0.9244 -0.8199 H 1 UNK 0.1050 @BOND 1 1 17 1 2 1 18 1 3 1 22 1 4 2 13 1 5 2 16 1 6 3 14 1 7 4 15 1 8 5 26 ar 9 6 26 ar 10 7 16 1 11 7 19 ar 12 7 20 ar 13 8 20 ar 14 8 23 ar 15 9 19 ar 16 9 27 ar 17 10 24 1 18 11 25 ar 19 11 27 ar 20 12 25 1 21 13 14 1 22 13 17 1 23 14 15 1 24 15 16 1 25 18 21 1 26 19 23 ar 27 21 24 1 28 23 25 ar 29 24 26 1 30 3 28 1 31 4 29 1 32 8 30 1 33 10 31 1 34 10 32 1 35 10 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 22 49 1 52 24 50 1 53 27 51 1 @MOLECULE FDBD00012 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4581 -0.9961 0.0082 O.co2 1 UNK -0.5417 2 O1 1.0591 -1.3165 -0.0143 O.2 1 UNK -0.2911 3 O2 -1.1940 1.2825 -0.0180 O.co2 1 UNK -0.5417 4 C 0.7111 -0.1452 -0.0001 C.2 1 UNK 0.1752 5 C1 1.6443 1.0273 0.0100 C.3 1 UNK -0.0002 6 C2 -0.7624 0.1480 0.0141 C.2 1 UNK 0.1067 7 H 2.6557 0.6783 -0.0018 H 1 UNK 0.0310 8 H1 1.4777 1.6081 0.8931 H 1 UNK 0.0310 9 H2 1.4658 1.6327 -0.8540 H 1 UNK 0.0310 @BOND 1 1 6 ar 2 2 4 2 3 3 6 ar 4 4 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBD00013 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5606 -1.5480 -1.0372 O.co2 1 UNK -0.5442 2 O1 -3.1863 -1.0236 0.4554 O.co2 1 UNK -0.5442 3 N -2.7945 1.6326 -0.1118 N.4 1 UNK 0.2251 4 C -0.6090 0.9812 0.7905 C.3 1 UNK 0.0209 5 C1 -1.6652 0.7241 -0.2957 C.3 1 UNK 0.0200 6 C2 0.7593 0.4612 0.4141 C.ar 1 UNK -0.0417 7 C3 1.1082 -0.8355 0.7537 C.ar 1 UNK -0.0584 8 C4 1.6370 1.2913 -0.2633 C.ar 1 UNK -0.0584 9 C5 -2.2259 -0.6859 -0.2249 C.2 1 UNK 0.0897 10 C6 2.3708 -1.3157 0.4062 C.ar 1 UNK -0.0615 11 C7 2.8996 0.8109 -0.6109 C.ar 1 UNK -0.0615 12 C8 3.2665 -0.4925 -0.2761 C.ar 1 UNK -0.0617 13 H -2.4650 2.5971 -0.1519 H 1 UNK 0.2001 14 H1 -3.2267 1.4584 0.7955 H 1 UNK 0.2001 15 H2 -3.4802 1.4766 -0.8506 H 1 UNK 0.2001 16 H3 -0.9219 0.4978 1.6924 H 1 UNK 0.0372 17 H4 -0.5271 2.0408 0.9148 H 1 UNK 0.0372 18 H5 -1.1784 0.8730 -1.2369 H 1 UNK 0.0918 19 H6 0.4411 -1.4399 1.2584 H 1 UNK 0.0620 20 H7 1.3599 2.2548 -0.5082 H 1 UNK 0.0620 21 H8 2.6423 -2.2801 0.6539 H 1 UNK 0.0618 22 H9 3.5623 1.4199 -1.1158 H 1 UNK 0.0618 23 H10 4.2007 -0.8478 -0.5332 H 1 UNK 0.0618 @BOND 1 1 9 ar 2 2 9 ar 3 3 5 1 4 4 5 1 5 4 6 1 6 5 9 1 7 6 7 ar 8 6 8 ar 9 7 10 ar 10 8 11 ar 11 10 12 ar 12 11 12 ar 13 3 13 1 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBD00014 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4613 1.9562 1.0264 S.3 1 UNK -0.1536 2 O -3.0282 -2.7745 0.7862 O.2 1 UNK -0.2528 3 O1 5.9601 -0.7286 -0.8625 O.co2 1 UNK -0.5498 4 O2 5.2345 -0.1562 1.2118 O.co2 1 UNK -0.5498 5 N -1.6389 -1.0776 -0.0379 N.am 1 UNK -0.2937 6 N1 -3.8653 -0.8760 -0.3016 N.am 1 UNK -0.2940 7 C -1.7963 0.1561 -0.7847 C.3 1 UNK 0.0555 8 C1 -3.3272 0.3325 -0.8946 C.3 1 UNK 0.0529 9 C2 -1.1759 1.3861 -0.1164 C.3 1 UNK 0.0255 10 C3 -3.7881 1.5775 -0.1402 C.3 1 UNK 0.0143 11 C4 0.1515 1.1550 0.5864 C.3 1 UNK -0.0394 12 C5 1.2536 0.6369 -0.3410 C.3 1 UNK -0.0517 13 C6 -2.8641 -1.7026 0.2196 C.2 1 UNK 0.3002 14 C7 2.6265 0.4376 0.3075 C.3 1 UNK -0.0479 15 C8 3.7018 -0.0234 -0.6757 C.3 1 UNK -0.0132 16 C9 5.0173 -0.2989 0.0167 C.2 1 UNK 0.0417 17 H -0.7692 -1.4345 0.2544 H 1 UNK 0.1506 18 H1 -4.8256 -1.0905 -0.2693 H 1 UNK 0.1506 19 H2 -1.2874 0.0846 -1.7232 H 1 UNK 0.0528 20 H3 -3.6564 0.4696 -1.9034 H 1 UNK 0.0525 21 H4 -0.9040 2.1088 -0.8571 H 1 UNK 0.0431 22 H5 -3.9337 2.3926 -0.8180 H 1 UNK 0.0395 23 H6 -4.7206 1.4159 0.3590 H 1 UNK 0.0395 24 H7 0.0010 0.4382 1.3664 H 1 UNK 0.0276 25 H8 0.4770 2.1026 0.9619 H 1 UNK 0.0276 26 H9 1.3665 1.3380 -1.1414 H 1 UNK 0.0266 27 H10 0.9362 -0.3347 -0.6575 H 1 UNK 0.0266 28 H11 2.5337 -0.2988 1.0782 H 1 UNK 0.0269 29 H12 2.9355 1.3877 0.6905 H 1 UNK 0.0269 30 H13 3.8504 0.7411 -1.4094 H 1 UNK 0.0325 31 H14 3.3686 -0.9334 -1.1292 H 1 UNK 0.0325 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 ar 5 4 16 ar 6 5 7 1 7 5 13 am 8 6 8 1 9 6 13 am 10 7 8 1 11 7 9 1 12 8 10 1 13 9 11 1 14 11 12 1 15 12 14 1 16 14 15 1 17 15 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBD00015 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8438 -0.2447 -0.0001 O.3 1 UNK -0.3898 2 N -0.8815 -0.0256 0.0000 N.4 1 UNK 0.2385 3 C 0.4860 -0.6925 0.0389 C.3 1 UNK -0.0071 4 C1 -1.0018 0.8116 -1.2653 C.3 1 UNK -0.0417 5 C2 -1.9665 -1.0928 0.0074 C.3 1 UNK -0.0417 6 C3 -1.0437 0.8711 1.2189 C.3 1 UNK -0.0417 7 C4 1.5636 0.3730 0.0002 C.3 1 UNK 0.0841 8 H 3.5323 0.4382 -0.0249 H 1 UNK 0.2096 9 H1 0.5924 -1.3395 -0.8066 H 1 UNK 0.0837 10 H2 0.5802 -1.2655 0.9376 H 1 UNK 0.0837 11 H3 -0.8878 0.1812 -2.1223 H 1 UNK 0.0778 12 H4 -0.2389 1.5619 -1.2704 H 1 UNK 0.0778 13 H5 -1.9633 1.2803 -1.2928 H 1 UNK 0.0778 14 H6 -1.8525 -1.7233 -0.8496 H 1 UNK 0.0778 15 H7 -2.9280 -0.6241 -0.0200 H 1 UNK 0.0778 16 H8 -1.8818 -1.6813 0.8970 H 1 UNK 0.0778 17 H9 -0.2809 1.6214 1.2137 H 1 UNK 0.0778 18 H10 -0.9590 0.2825 2.1085 H 1 UNK 0.0778 19 H11 -2.0052 1.3398 1.1915 H 1 UNK 0.0778 20 H12 1.4515 0.9610 -0.8867 H 1 UNK 0.0610 21 H13 1.4725 1.0025 0.8606 H 1 UNK 0.0610 @BOND 1 1 7 1 2 2 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBD00016 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7908 -1.6235 -0.3318 O.co2 1 UNK -0.5442 2 O1 -3.5637 0.2615 0.6609 O.co2 1 UNK -0.5442 3 N -1.5026 1.7690 -0.0718 N.4 1 UNK 0.2249 4 N1 4.8579 -0.3942 0.2918 N.4 1 UNK 0.2185 5 C 1.1674 0.3292 -0.3051 C.3 1 UNK -0.0428 6 C1 -0.1555 -0.2958 0.1586 C.3 1 UNK -0.0041 7 C2 2.4066 -0.3826 0.2435 C.3 1 UNK -0.0124 8 C3 -1.4135 0.3533 -0.4323 C.3 1 UNK 0.0160 9 C4 3.6883 0.3006 -0.2331 C.3 1 UNK -0.0354 10 C5 -2.6942 -0.3175 0.0195 C.2 1 UNK 0.0894 11 H -0.6513 2.2486 -0.3645 H 1 UNK 0.2001 12 H1 -1.6118 1.8563 0.9386 H 1 UNK 0.2001 13 H2 -2.3068 2.1887 -0.5382 H 1 UNK 0.2001 14 H3 5.7048 0.0719 -0.0338 H 1 UNK 0.1994 15 H4 4.8545 -1.3604 -0.0350 H 1 UNK 0.1994 16 H5 4.8326 -0.3801 1.3114 H 1 UNK 0.1994 17 H6 1.1917 1.3487 0.0187 H 1 UNK 0.0269 18 H7 1.2002 0.2400 -1.3709 H 1 UNK 0.0269 19 H8 -0.2074 -0.2137 1.2242 H 1 UNK 0.0324 20 H9 -0.1481 -1.3088 -0.1860 H 1 UNK 0.0324 21 H10 2.4050 -1.3978 -0.0945 H 1 UNK 0.0317 22 H11 2.3768 -0.3426 1.3123 H 1 UNK 0.0317 23 H12 -1.3152 0.2379 -1.4915 H 1 UNK 0.0914 24 H13 3.7194 0.2857 -1.3025 H 1 UNK 0.0813 25 H14 3.6961 1.3106 0.1200 H 1 UNK 0.0813 @BOND 1 1 10 ar 2 2 10 ar 3 3 8 1 4 4 9 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 9 24 1 24 9 25 1 @MOLECULE FDBD00017 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3027 -1.9535 -0.2040 O.co2 1 UNK -0.5442 2 O1 -3.4436 -0.5315 1.1465 O.co2 1 UNK -0.5442 3 N -2.8917 1.6021 -0.3339 N.4 1 UNK 0.2249 4 N1 1.9642 -0.2357 0.0497 N.pl3 1 UNK -0.1138 5 N2 3.9181 -1.4167 -0.3497 N.pl3 1 UNK -0.2893 6 N3 4.1368 0.7627 0.2805 N.pl3 1 UNK -0.2893 7 C -0.7698 0.4929 -0.8697 C.3 1 UNK -0.0013 8 C1 -0.1713 0.8748 0.4921 C.3 1 UNK -0.0132 9 C2 -2.2988 0.3560 -0.8131 C.3 1 UNK 0.0161 10 C3 1.3447 1.0326 0.4373 C.3 1 UNK 0.1049 11 C4 -2.7459 -0.7207 0.1586 C.2 1 UNK 0.0894 12 C5 3.2599 -0.2630 0.0056 C.cat 1 UNK 0.3765 13 H -2.6231 2.3667 -0.9533 H 1 UNK 0.2001 14 H1 -2.5582 1.7963 0.6103 H 1 UNK 0.2001 15 H2 -3.9078 1.5134 -0.3241 H 1 UNK 0.2001 16 H3 3.4055 -2.2273 -0.5720 H 1 UNK 0.2546 17 H4 4.9020 -1.4322 -0.3818 H 1 UNK 0.2546 18 H5 3.7932 1.6457 0.5479 H 1 UNK 0.2546 19 H6 5.1073 0.6130 0.2096 H 1 UNK 0.2546 20 H7 -0.3513 -0.4416 -1.1803 H 1 UNK 0.0325 21 H8 -0.5351 1.2738 -1.5625 H 1 UNK 0.0325 22 H9 -0.4117 0.1093 1.2000 H 1 UNK 0.0299 23 H10 -0.5873 1.8181 0.7783 H 1 UNK 0.0299 24 H11 -2.6130 0.1081 -1.8054 H 1 UNK 0.0914 25 H12 1.5973 1.7848 -0.2805 H 1 UNK 0.0693 26 H13 1.7041 1.3193 1.4035 H 1 UNK 0.0693 @BOND 1 1 11 ar 2 2 11 ar 3 3 9 1 4 4 10 1 5 4 12 2 6 5 12 1 7 6 12 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 3 13 1 13 3 14 1 14 3 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 10 25 1 25 10 26 1 @MOLECULE FDBD00018 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0932 -1.1066 0.6445 O.2 1 UNK -0.4948 2 O1 -1.3436 0.0892 -1.3863 O.3 1 UNK -0.3854 3 O2 0.8392 2.3901 0.2844 O.2 1 UNK -0.2847 4 O3 -3.8929 -0.2040 -0.3326 O.3 1 UNK -0.3923 5 O4 3.0220 0.5695 -0.6056 O.2 1 UNK -0.5020 6 O5 1.9915 -2.1560 -0.1376 O.3 1 UNK -0.7981 7 C -0.3397 0.2618 0.7853 C.3 1 UNK 0.1909 8 C1 -1.6059 0.4585 -0.0330 C.3 1 UNK 0.1222 9 C2 0.8212 1.0265 0.2887 C.2 1 UNK 0.2417 10 C3 -2.7464 -0.4082 0.4863 C.3 1 UNK 0.0741 11 C4 1.8077 0.2273 -0.1049 C.2 1 UNK 0.1852 12 C5 1.3536 -1.1481 0.1108 C.2 1 UNK 0.0641 13 H -0.6188 0.6315 -1.7348 H 1 UNK 0.2101 14 H1 -4.6239 -0.7528 -0.0081 H 1 UNK 0.2095 15 H2 3.2453 1.4727 -0.7168 H 1 UNK 0.2924 16 H3 -0.5986 0.5693 1.7769 H 1 UNK 0.0845 17 H4 -1.8938 1.4863 0.0414 H 1 UNK 0.0658 18 H5 -2.4591 -1.4383 0.4510 H 1 UNK 0.0584 19 H6 -2.9720 -0.1413 1.4976 H 1 UNK 0.0584 @BOND 1 1 7 1 2 1 12 1 3 2 8 1 4 3 9 2 5 4 10 1 6 5 11 1 7 6 12 0 8 7 8 1 9 7 9 1 10 8 10 1 11 9 11 0 12 11 12 2 13 2 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBD00019 44 43 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1077 0.3677 -0.0218 N.4 1 UNK 0.2271 2 N1 -3.1092 -0.3632 -0.0212 N.4 1 UNK 0.2271 3 N2 8.0341 0.3370 0.0499 N.4 1 UNK 0.2187 4 N3 -8.0357 -0.3745 0.0459 N.4 1 UNK 0.2187 5 C 0.6572 0.4524 -0.0399 C.3 1 UNK -0.0078 6 C1 -0.6266 -0.3840 -0.0368 C.3 1 UNK -0.0078 7 C2 1.8959 -0.4433 -0.0275 C.3 1 UNK -0.0335 8 C3 -1.9044 0.4577 -0.0213 C.3 1 UNK -0.0335 9 C4 4.2957 -0.4740 0.0003 C.3 1 UNK -0.0288 10 C5 -4.3043 0.4683 0.0039 C.3 1 UNK -0.0288 11 C6 5.5832 0.3529 0.0150 C.3 1 UNK 0.0275 12 C7 -5.5848 -0.3695 0.0133 C.3 1 UNK 0.0275 13 C8 6.8465 -0.5097 0.0194 C.3 1 UNK -0.0305 14 C9 -6.8554 0.4824 0.0208 C.3 1 UNK -0.0305 15 H 3.1060 0.9649 0.8051 H 1 UNK 0.2013 16 H1 3.1250 0.9340 -0.8700 H 1 UNK 0.2013 17 H2 -3.1035 -0.9647 0.8026 H 1 UNK 0.2013 18 H3 -3.1209 -0.9251 -0.8724 H 1 UNK 0.2013 19 H4 8.8692 -0.2486 0.0526 H 1 UNK 0.1994 20 H5 8.0198 0.9126 0.8919 H 1 UNK 0.1994 21 H6 8.0437 0.9391 -0.7734 H 1 UNK 0.1994 22 H7 -8.8758 0.2040 0.0507 H 1 UNK 0.1994 23 H8 -8.0172 -0.9542 0.8850 H 1 UNK 0.1994 24 H9 -8.0394 -0.9725 -0.7804 H 1 UNK 0.1994 25 H10 0.6692 1.0779 0.8282 H 1 UNK 0.0319 26 H11 0.6749 1.0456 -0.9302 H 1 UNK 0.0319 27 H12 -0.6219 -1.0082 0.8322 H 1 UNK 0.0319 28 H13 -0.6346 -0.9510 -0.9442 H 1 UNK 0.0319 29 H14 1.8783 -1.0576 0.8484 H 1 UNK 0.0814 30 H15 1.8912 -1.0554 -0.9051 H 1 UNK 0.0814 31 H16 -1.9038 1.0676 0.8579 H 1 UNK 0.0814 32 H17 -1.9145 1.0528 -0.9105 H 1 UNK 0.0814 33 H18 4.2946 -1.0962 -0.8702 H 1 UNK 0.0816 34 H19 4.2690 -1.0604 0.8949 H 1 UNK 0.0816 35 H20 -4.3076 1.0948 -0.8635 H 1 UNK 0.0816 36 H21 -4.2834 1.0505 0.9014 H 1 UNK 0.0816 37 H22 5.5853 0.9654 0.8924 H 1 UNK 0.0369 38 H23 5.5982 0.9385 -0.8804 H 1 UNK 0.0369 39 H24 -5.5825 -0.9863 0.8876 H 1 UNK 0.0369 40 H25 -5.5940 -0.9507 -0.8850 H 1 UNK 0.0369 41 H26 6.8403 -1.1412 0.8831 H 1 UNK 0.0815 42 H27 6.8654 -1.1060 -0.8688 H 1 UNK 0.0815 43 H28 -6.8554 1.1096 0.8877 H 1 UNK 0.0815 44 H29 -6.8785 1.0831 -0.8644 H 1 UNK 0.0815 @BOND 1 1 7 1 2 1 9 1 3 2 8 1 4 2 10 1 5 3 13 1 6 4 14 1 7 5 6 1 8 5 7 1 9 6 8 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 11 37 1 37 11 38 1 38 12 39 1 39 12 40 1 40 13 41 1 41 13 42 1 42 14 43 1 43 14 44 1 @MOLECULE FDBD00020 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8765 -1.7477 0.4612 O.co2 1 UNK -0.5442 2 O1 -2.5468 0.2085 -1.0110 O.co2 1 UNK -0.5496 3 O2 2.0079 -0.5891 -1.1272 O.co2 1 UNK -0.5442 4 O3 -1.8021 -0.7792 0.8987 O.co2 1 UNK -0.5496 5 N 1.7445 1.6788 0.4055 N.4 1 UNK 0.2252 6 C 0.7272 0.6375 0.5499 C.3 1 UNK 0.0212 7 C1 -0.5957 1.1159 -0.0613 C.3 1 UNK 0.0353 8 C2 1.2748 -0.5980 -0.1470 C.2 1 UNK 0.0897 9 C3 -1.6864 0.0732 0.0312 C.2 1 UNK 0.0475 10 H 1.4228 2.5337 0.8594 H 1 UNK 0.2001 11 H1 1.9071 1.8602 -0.5850 H 1 UNK 0.2001 12 H2 2.6129 1.3685 0.8414 H 1 UNK 0.2001 13 H3 0.5201 0.4110 1.5749 H 1 UNK 0.0918 14 H4 -0.4322 1.3510 -1.0923 H 1 UNK 0.0384 15 H5 -0.9180 1.9736 0.4914 H 1 UNK 0.0384 @BOND 1 1 8 ar 2 2 9 ar 3 3 8 ar 4 4 9 ar 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBD00021 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6884 -1.5615 0.7827 O.co2 1 UNK -0.5442 2 O1 2.1485 -0.6169 -1.2261 O.co2 1 UNK -0.5442 3 N 1.2965 1.8348 -0.4347 N.4 1 UNK 0.2249 4 N1 -3.6082 -0.4932 -0.7057 N.4 1 UNK 0.2185 5 C -0.3416 0.5599 0.9520 C.3 1 UNK 0.0005 6 C1 -1.2979 0.1323 -0.1704 C.3 1 UNK -0.0072 7 C2 1.1222 0.7429 0.5227 C.3 1 UNK 0.0162 8 C3 -2.7133 -0.0799 0.3687 C.3 1 UNK -0.0352 9 C4 1.7055 -0.5185 -0.0891 C.2 1 UNK 0.0894 10 H 0.9109 2.6944 -0.0439 H 1 UNK 0.2001 11 H1 0.8101 1.6075 -1.3019 H 1 UNK 0.2001 12 H2 2.2901 1.9640 -0.6259 H 1 UNK 0.2001 13 H3 -4.5472 -0.6308 -0.3320 H 1 UNK 0.1994 14 H4 -3.2721 -1.3668 -1.1110 H 1 UNK 0.1994 15 H5 -3.6312 0.2289 -1.4257 H 1 UNK 0.1994 16 H6 -0.3723 -0.1876 1.7170 H 1 UNK 0.0326 17 H7 -0.6787 1.5201 1.2827 H 1 UNK 0.0326 18 H8 -0.9463 -0.7821 -0.6006 H 1 UNK 0.0319 19 H9 -1.3261 0.9065 -0.9085 H 1 UNK 0.0319 20 H10 1.6442 0.9790 1.4264 H 1 UNK 0.0914 21 H11 -2.6935 -0.8386 1.1229 H 1 UNK 0.0813 22 H12 -3.0691 0.8402 0.7830 H 1 UNK 0.0813 @BOND 1 1 9 ar 2 2 9 ar 3 3 7 1 4 4 8 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBD00022 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1389 1.6370 0.5099 O.co2 1 UNK -0.5442 2 O1 -2.6773 0.2475 -1.1973 O.co2 1 UNK -0.5442 3 O2 2.9039 0.2551 1.0351 O.2 1 UNK -0.2760 4 N -1.4789 -1.8922 -0.0291 N.4 1 UNK 0.2249 5 N1 3.2441 0.1932 -1.2385 N.am 1 UNK -0.3293 6 C 0.1338 -0.2355 0.8758 C.3 1 UNK 0.0039 7 C1 -1.3424 -0.6086 0.6590 C.3 1 UNK 0.0164 8 C2 1.0032 -0.1458 -0.3839 C.3 1 UNK 0.0292 9 C3 -2.1158 0.4356 -0.1257 C.2 1 UNK 0.0894 10 C4 2.4683 0.1136 -0.1051 C.2 1 UNK 0.2107 11 H -0.9652 -2.6090 0.4834 H 1 UNK 0.2001 12 H1 -1.1018 -1.8135 -0.9736 H 1 UNK 0.2001 13 H2 -2.4648 -2.1492 -0.0769 H 1 UNK 0.2001 14 H3 4.2114 0.3596 -1.1622 H 1 UNK 0.1449 15 H4 2.8319 0.0838 -2.1258 H 1 UNK 0.1449 16 H5 0.5659 -0.9740 1.5183 H 1 UNK 0.0328 17 H6 0.1214 0.7530 1.2852 H 1 UNK 0.0328 18 H7 -1.7576 -0.6702 1.6432 H 1 UNK 0.0915 19 H8 0.6307 0.6508 -0.9935 H 1 UNK 0.0360 20 H9 0.9447 -1.0981 -0.8683 H 1 UNK 0.0360 @BOND 1 1 9 ar 2 2 9 ar 3 3 10 2 4 4 7 1 5 5 10 am 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBD00023 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 P 4.4798 1.6292 0.0623 P.3 1 UNK -0.0150 2 O 1.0170 -0.7489 1.0535 O.3 1 UNK -0.3093 3 O1 -0.7355 -2.8912 -1.2399 O.3 1 UNK -0.3803 4 O2 1.2625 -3.7185 0.4059 O.3 1 UNK -0.3862 5 O3 3.5092 0.4657 0.6332 O.3 1 UNK -0.3646 6 O4 3.6381 2.2634 -1.1644 O.3 1 UNK -0.5770 7 O5 5.6477 0.7934 -0.6808 O.3 1 UNK -0.5770 8 O6 4.9595 2.6141 1.0880 O.2 1 UNK -0.6377 9 N -1.0832 -0.0675 0.1845 N.ar 1 UNK -0.1333 10 N1 -1.7183 2.0201 -0.2812 N.ar 1 UNK -0.2989 11 N2 -3.2595 -1.1090 0.4687 N.ar 1 UNK -0.1731 12 N3 -5.0643 0.4999 0.1363 N.ar 1 UNK -0.2186 13 N4 -4.6558 2.7958 -0.4014 N.pl3 1 UNK -0.3412 14 C 0.2271 -1.9392 -0.8354 C.3 1 UNK 0.1728 15 C1 1.5341 -2.5673 -0.3934 C.3 1 UNK 0.1184 16 C2 -0.1975 -1.2041 0.4267 C.3 1 UNK 0.2980 17 C3 2.1325 -1.4814 0.4954 C.3 1 UNK 0.1174 18 C4 3.0125 -0.5046 -0.2719 C.3 1 UNK 0.0798 19 C5 -2.4498 -0.0704 0.2133 C.ar 1 UNK 0.3369 20 C6 -0.6922 1.2116 -0.1163 C.ar 1 UNK 0.2499 21 C7 -2.8231 1.2319 -0.0782 C.ar 1 UNK 0.1769 22 C8 -4.1874 1.5024 -0.1124 C.ar 1 UNK 0.1499 23 C9 -4.5533 -0.7255 0.4074 C.ar 1 UNK 0.1247 24 H -0.4302 -3.3377 -2.0451 H 1 UNK 0.2103 25 H1 0.8813 -4.4157 -0.1504 H 1 UNK 0.2100 26 H2 -1.6975 2.9794 -0.5017 H 1 UNK 0.1712 27 H3 -5.6235 2.9755 -0.4229 H 1 UNK 0.1438 28 H4 -4.0161 3.5220 -0.5824 H 1 UNK 0.1438 29 H5 0.3286 -1.3144 -1.6981 H 1 UNK 0.0716 30 H6 2.1628 -2.8718 -1.2039 H 1 UNK 0.0649 31 H7 -0.7631 -1.8733 1.0409 H 1 UNK 0.1445 32 H8 2.7514 -1.9427 1.2364 H 1 UNK 0.0648 33 H9 3.8294 -1.0310 -0.7197 H 1 UNK 0.0590 34 H10 2.4428 -0.0276 -1.0419 H 1 UNK 0.0590 35 H11 0.2928 1.5068 -0.2034 H 1 UNK 0.1600 36 H12 -5.2471 -1.4668 0.5922 H 1 UNK 0.1050 @BOND 1 1 5 1 2 1 6 1 3 1 7 1 4 1 8 2 5 2 16 1 6 2 17 1 7 3 14 1 8 4 15 1 9 5 18 1 10 9 16 1 11 9 19 ar 12 9 20 ar 13 10 20 ar 14 10 21 ar 15 11 19 ar 16 11 23 ar 17 12 22 ar 18 12 23 ar 19 13 22 1 20 14 15 1 21 14 16 1 22 15 17 1 23 17 18 1 24 19 21 ar 25 21 22 ar 26 3 24 1 27 4 25 1 28 10 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 20 35 1 38 23 36 1 @MOLECULE FDBD00024 49 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1813 -0.9790 -0.6113 O.co2 1 UNK -0.5498 2 O1 4.5798 0.2316 1.2706 O.co2 1 UNK -0.5498 3 C 0.7602 2.7874 0.0367 C.3 1 UNK -0.0530 4 C1 -0.6525 2.2005 0.1142 C.3 1 UNK -0.0528 5 C2 1.8161 1.7643 -0.3899 C.3 1 UNK -0.0527 6 C3 -1.6977 3.2044 0.6150 C.3 1 UNK -0.0496 7 C4 3.2191 2.3801 -0.3787 C.3 1 UNK -0.0480 8 C5 -3.0946 2.5857 0.7615 C.3 1 UNK -0.0348 9 C6 4.2931 1.3937 -0.8275 C.3 1 UNK -0.0132 10 C7 -3.7513 2.0080 -0.4639 C.2 1 UNK -0.0876 11 C8 4.3720 0.1808 0.0653 C.2 1 UNK 0.0417 12 C9 -4.1060 0.7309 -0.6733 C.2 1 UNK -0.0842 13 C10 -3.8919 -0.3667 0.3290 C.3 1 UNK -0.0165 14 C11 -3.7767 -1.7053 -0.3402 C.2 1 UNK -0.0839 15 C12 -2.6093 -2.2665 -0.6898 C.2 1 UNK -0.0839 16 C13 -1.2726 -1.6257 -0.4552 C.3 1 UNK -0.0165 17 C14 -0.7328 -1.9587 0.9051 C.2 1 UNK -0.0842 18 C15 0.0570 -3.0132 1.1573 C.2 1 UNK -0.0879 19 C16 0.5000 -3.9923 0.1107 C.3 1 UNK -0.0376 20 C17 1.8070 -3.5600 -0.5356 C.3 1 UNK -0.0618 21 H 1.0244 3.1664 1.0018 H 1 UNK 0.0265 22 H1 0.7444 3.5567 -0.7068 H 1 UNK 0.0265 23 H2 -0.6371 1.3643 0.7817 H 1 UNK 0.0265 24 H3 -0.9339 1.9176 -0.8786 H 1 UNK 0.0265 25 H4 1.5923 1.4233 -1.3791 H 1 UNK 0.0265 26 H5 1.7979 0.9490 0.3028 H 1 UNK 0.0265 27 H6 -1.7542 4.0150 -0.0812 H 1 UNK 0.0268 28 H7 -1.3884 3.5346 1.5846 H 1 UNK 0.0268 29 H8 3.4441 2.7034 0.6162 H 1 UNK 0.0269 30 H9 3.2207 3.1986 -1.0678 H 1 UNK 0.0269 31 H10 -3.7420 3.3504 1.1372 H 1 UNK 0.0307 32 H11 -2.9441 1.7425 1.4028 H 1 UNK 0.0307 33 H12 5.2410 1.8900 -0.8168 H 1 UNK 0.0325 34 H13 4.0361 1.0580 -1.8104 H 1 UNK 0.0325 35 H14 -3.9515 2.6696 -1.2302 H 1 UNK 0.0569 36 H15 -4.5505 0.4897 -1.5729 H 1 UNK 0.0572 37 H16 -4.7202 -0.3862 1.0060 H 1 UNK 0.0350 38 H17 -2.9787 -0.1719 0.8514 H 1 UNK 0.0350 39 H18 -4.6456 -2.2239 -0.5431 H 1 UNK 0.0572 40 H19 -2.6318 -3.1918 -1.1462 H 1 UNK 0.0572 41 H20 -1.3771 -0.5640 -0.5372 H 1 UNK 0.0350 42 H21 -0.5884 -1.9995 -1.1881 H 1 UNK 0.0350 43 H22 -0.9839 -1.3404 1.6923 H 1 UNK 0.0572 44 H23 0.3783 -3.1593 2.1271 H 1 UNK 0.0569 45 H24 -0.2555 -4.0610 -0.6439 H 1 UNK 0.0305 46 H25 0.6544 -4.9410 0.5808 H 1 UNK 0.0305 47 H26 1.6727 -2.6113 -1.0120 H 1 UNK 0.0233 48 H27 2.1021 -4.2862 -1.2639 H 1 UNK 0.0233 49 H28 2.5658 -3.4783 0.2143 H 1 UNK 0.0233 @BOND 1 1 11 ar 2 2 11 ar 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 12 13 1 13 13 14 1 14 14 15 2 15 15 16 1 16 16 17 1 17 17 18 2 18 18 19 1 19 19 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 12 36 1 36 13 37 1 37 13 38 1 38 14 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 20 47 1 47 20 48 1 48 20 49 1 @MOLECULE FDBD00025 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9164 1.0306 -0.2064 O.3 1 UNK -0.3890 2 O1 -0.9147 1.4730 0.6928 O.co2 1 UNK -0.5441 3 O2 -1.6876 0.0439 -0.8956 O.co2 1 UNK -0.5441 4 N -0.1783 -1.9614 0.3145 N.4 1 UNK 0.2266 5 C 0.2499 -0.5719 0.4674 C.3 1 UNK 0.0395 6 C1 1.5043 -0.3229 -0.3653 C.3 1 UNK 0.0922 7 C2 -0.8900 0.3087 -0.0075 C.2 1 UNK 0.0916 8 H 2.7137 1.1900 -0.7353 H 1 UNK 0.2097 9 H1 0.5677 -2.5833 0.6260 H 1 UNK 0.2001 10 H2 -0.3880 -2.1466 -0.6664 H 1 UNK 0.2001 11 H3 -1.0134 -2.1237 0.8772 H 1 UNK 0.2001 12 H4 0.4856 -0.3530 1.4879 H 1 UNK 0.0938 13 H5 2.2863 -0.9751 -0.0366 H 1 UNK 0.0618 14 H6 1.2923 -0.5132 -1.3967 H 1 UNK 0.0618 @BOND 1 1 6 1 2 2 7 ar 3 3 7 ar 4 4 5 1 5 5 6 1 6 5 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBD00026 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.2858 0.9701 0.2797 S.3 1 UNK -0.1639 2 O -1.1607 1.6402 0.6921 O.co2 1 UNK -0.5442 3 O1 -2.5905 0.3693 -0.5240 O.co2 1 UNK -0.5442 4 N -1.3628 -1.8775 0.4986 N.4 1 UNK 0.2249 5 C 0.4156 -0.8111 -0.8013 C.3 1 UNK 0.0047 6 C1 -0.5662 -0.6533 0.3686 C.3 1 UNK 0.0167 7 C2 1.2656 0.4223 -1.1208 C.3 1 UNK -0.0011 8 C3 -1.5486 0.4754 0.1110 C.2 1 UNK 0.0894 9 C4 3.2617 -0.5355 0.4960 C.3 1 UNK -0.0181 10 H -0.7437 -2.6690 0.6736 H 1 UNK 0.2001 11 H1 -1.8836 -2.0374 -0.3637 H 1 UNK 0.2001 12 H2 -2.0152 -1.7776 1.2763 H 1 UNK 0.2001 13 H3 -0.1503 -1.0567 -1.6755 H 1 UNK 0.0332 14 H4 1.1051 -1.5738 -0.5049 H 1 UNK 0.0332 15 H5 0.0085 -0.4506 1.2481 H 1 UNK 0.0915 16 H6 1.9116 0.1872 -1.9408 H 1 UNK 0.0378 17 H7 0.5927 1.2204 -1.3557 H 1 UNK 0.0378 18 H8 3.9472 -0.4028 1.3068 H 1 UNK 0.0340 19 H9 3.8066 -0.7395 -0.4020 H 1 UNK 0.0340 20 H10 2.6091 -1.3557 0.7113 H 1 UNK 0.0340 @BOND 1 1 7 1 2 1 9 1 3 2 8 ar 4 3 8 ar 5 4 6 1 6 5 6 1 7 5 7 1 8 6 8 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 9 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBD00027 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7727 -1.6313 -0.9931 O.co2 1 UNK -0.5442 2 O1 4.2183 -0.6351 -0.3947 O.3 1 UNK -0.5068 3 O2 -3.4801 -1.1584 0.4234 O.co2 1 UNK -0.5442 4 N -3.2387 1.4947 -0.2351 N.4 1 UNK 0.2251 5 C -1.0493 1.0210 0.7633 C.3 1 UNK 0.0209 6 C1 -2.0479 0.6553 -0.3458 C.3 1 UNK 0.0200 7 C2 0.3618 0.5774 0.4529 C.ar 1 UNK -0.0414 8 C3 0.7803 -0.6798 0.8553 C.ar 1 UNK -0.0549 9 C4 1.2077 1.4373 -0.2276 C.ar 1 UNK -0.0549 10 C5 -2.5197 -0.7846 -0.2378 C.2 1 UNK 0.0897 11 C6 2.0827 -1.0891 0.5690 C.ar 1 UNK -0.0199 12 C7 2.5101 1.0280 -0.5141 C.ar 1 UNK -0.0199 13 C8 2.9476 -0.2353 -0.1158 C.ar 1 UNK 0.1169 14 H 4.5118 -1.4837 -0.1270 H 1 UNK 0.2921 15 H1 -2.9701 2.4764 -0.3024 H 1 UNK 0.2001 16 H2 -3.6907 1.3268 0.6637 H 1 UNK 0.2001 17 H3 -3.8865 1.2669 -0.9893 H 1 UNK 0.2001 18 H4 -1.3624 0.5524 1.6729 H 1 UNK 0.0372 19 H5 -1.0396 2.0876 0.8481 H 1 UNK 0.0372 20 H6 -1.5387 0.8002 -1.2756 H 1 UNK 0.0918 21 H7 0.1357 -1.3070 1.3614 H 1 UNK 0.0621 22 H8 0.8781 2.3707 -0.5195 H 1 UNK 0.0621 23 H9 2.4064 -2.0236 0.8638 H 1 UNK 0.0654 24 H10 3.1499 1.6597 -1.0207 H 1 UNK 0.0654 @BOND 1 1 10 ar 2 2 13 1 3 3 10 ar 4 4 6 1 5 5 6 1 6 5 7 1 7 6 10 1 8 7 8 ar 9 7 9 ar 10 8 11 ar 11 9 12 ar 12 11 13 ar 13 12 13 ar 14 2 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 9 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBD00028 74 76 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.5802 1.9693 0.3112 O.3 1 UNK -0.3891 2 O1 -8.3492 -0.6615 0.3249 O.3 1 UNK -0.3914 3 O2 -5.2374 1.0590 -2.1172 O.3 1 UNK -0.3871 4 C 0.9694 -1.1350 -0.3477 C.3 1 UNK -0.0225 5 C1 2.3210 -0.3907 -0.4735 C.3 1 UNK -0.0325 6 C2 0.2252 -0.1553 0.5931 C.3 1 UNK -0.0139 7 C3 1.9175 1.0959 -0.6069 C.3 1 UNK -0.0489 8 C4 0.4896 1.2113 -0.0419 C.3 1 UNK -0.0457 9 C5 1.0621 -2.5069 0.3505 C.3 1 UNK -0.0465 10 C6 3.2498 -0.8550 -1.5861 C.3 1 UNK -0.0405 11 C7 -1.1626 -0.6449 0.9066 C.2 1 UNK -0.0659 12 C8 0.2825 -1.2990 -1.7279 C.3 1 UNK -0.0588 13 C9 -0.3273 -3.0399 0.7450 C.3 1 UNK -0.0488 14 C10 -1.1671 -2.0233 1.5355 C.3 1 UNK -0.0312 15 C11 4.5436 -0.0180 -1.6752 C.3 1 UNK -0.0501 16 C12 3.5515 -2.3498 -1.4529 C.3 1 UNK -0.0621 17 C13 -2.2919 0.0386 0.6755 C.2 1 UNK -0.0620 18 C14 5.3896 0.0171 -0.3959 C.3 1 UNK -0.0502 19 C15 6.6192 0.9139 -0.5799 C.3 1 UNK -0.0245 20 C16 -3.6025 -0.4674 0.9998 C.2 1 UNK -0.0582 21 C17 7.5105 1.0829 0.6676 C.3 1 UNK 0.0605 22 C18 -4.7341 0.2167 0.7685 C.2 1 UNK -0.0399 23 C19 -6.0915 -0.3615 1.0813 C.3 1 UNK -0.0011 24 C20 6.7647 1.7446 1.8269 C.3 1 UNK -0.0363 25 C21 8.1362 -0.2367 1.1241 C.3 1 UNK -0.0363 26 C22 -4.7496 1.5468 0.1631 C.2 1 UNK -0.0229 27 C23 -7.0558 -0.2452 -0.1015 C.3 1 UNK 0.0619 28 C24 -5.7364 1.7403 -0.9652 C.3 1 UNK 0.0822 29 C25 -7.1250 1.1990 -0.6101 C.3 1 UNK 0.0037 30 C26 -3.9821 2.5548 0.6085 C.2 1 UNK -0.0928 31 H 8.2128 2.8174 0.0167 H 1 UNK 0.2101 32 H1 -8.3049 -1.5755 0.6467 H 1 UNK 0.2098 33 H2 -4.3583 1.4028 -2.3407 H 1 UNK 0.2102 34 H3 2.9299 -0.5949 0.3823 H 1 UNK 0.0309 35 H4 0.5600 -0.0748 1.6062 H 1 UNK 0.0351 36 H5 1.9339 1.3930 -1.6347 H 1 UNK 0.0268 37 H6 2.5966 1.7311 -0.0776 H 1 UNK 0.0268 38 H7 0.4336 1.9879 0.6920 H 1 UNK 0.0271 39 H8 -0.2298 1.4596 -0.7940 H 1 UNK 0.0271 40 H9 1.6587 -2.4072 1.2331 H 1 UNK 0.0271 41 H10 1.5035 -3.2006 -0.3343 H 1 UNK 0.0271 42 H11 2.7334 -0.6981 -2.5100 H 1 UNK 0.0301 43 H12 0.2193 -0.3460 -2.2103 H 1 UNK 0.0235 44 H13 -0.7019 -1.6957 -1.5915 H 1 UNK 0.0235 45 H14 0.8560 -1.9685 -2.3344 H 1 UNK 0.0235 46 H15 -0.1970 -3.9144 1.3477 H 1 UNK 0.0268 47 H16 -0.8552 -3.2499 -0.1617 H 1 UNK 0.0268 48 H17 -2.1765 -2.3752 1.5811 H 1 UNK 0.0310 49 H18 -0.7339 -1.9350 2.5099 H 1 UNK 0.0310 50 H19 4.2710 0.9875 -1.9192 H 1 UNK 0.0268 51 H20 5.1510 -0.4894 -2.4194 H 1 UNK 0.0268 52 H21 4.0689 -2.5287 -0.5336 H 1 UNK 0.0233 53 H22 4.1622 -2.6649 -2.2730 H 1 UNK 0.0233 54 H23 2.6342 -2.9007 -1.4590 H 1 UNK 0.0233 55 H24 -2.2199 0.9733 0.2441 H 1 UNK 0.0617 56 H25 5.7118 -0.9759 -0.1612 H 1 UNK 0.0266 57 H26 4.7926 0.4130 0.3989 H 1 UNK 0.0266 58 H27 6.2783 1.8842 -0.8754 H 1 UNK 0.0293 59 H28 7.2292 0.4292 -1.3133 H 1 UNK 0.0293 60 H29 -3.6742 -1.4021 1.4313 H 1 UNK 0.0620 61 H30 -6.5056 0.1637 1.9165 H 1 UNK 0.0338 62 H31 -5.9634 -1.4011 1.2998 H 1 UNK 0.0338 63 H32 6.3327 2.6652 1.4940 H 1 UNK 0.0257 64 H33 7.4490 1.9401 2.6259 H 1 UNK 0.0257 65 H34 5.9905 1.0916 2.1720 H 1 UNK 0.0257 66 H35 8.6542 -0.6883 0.3040 H 1 UNK 0.0257 67 H36 7.3668 -0.8965 1.4668 H 1 UNK 0.0257 68 H37 8.8252 -0.0480 1.9207 H 1 UNK 0.0257 69 H38 -6.7067 -0.8649 -0.9009 H 1 UNK 0.0597 70 H39 -5.8413 2.7884 -1.1531 H 1 UNK 0.0644 71 H40 -7.5531 1.8154 0.1526 H 1 UNK 0.0318 72 H41 -7.7256 1.2131 -1.4955 H 1 UNK 0.0318 73 H42 -3.3165 2.3943 1.3807 H 1 UNK 0.0538 74 H43 -4.0579 3.4899 0.1786 H 1 UNK 0.0538 @BOND 1 1 21 1 2 2 27 1 3 3 28 1 4 4 5 1 5 4 6 1 6 4 9 1 7 4 12 1 8 5 7 1 9 5 10 1 10 6 8 1 11 6 11 1 12 7 8 1 13 9 13 1 14 10 15 1 15 10 16 1 16 11 14 1 17 11 17 2 18 13 14 1 19 15 18 1 20 17 20 1 21 18 19 1 22 19 21 1 23 20 22 2 24 21 24 1 25 21 25 1 26 22 23 1 27 22 26 1 28 23 27 1 29 26 28 1 30 26 30 2 31 27 29 1 32 28 29 1 33 1 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 12 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 16 52 1 55 16 53 1 56 16 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 20 60 1 63 23 61 1 64 23 62 1 65 24 63 1 66 24 64 1 67 24 65 1 68 25 66 1 69 25 67 1 70 25 68 1 71 27 69 1 72 28 70 1 73 29 71 1 74 29 72 1 75 30 73 1 76 30 74 1 @MOLECULE FDBD00029 98 99 0 0 0 SMALL GASTEIGER @ATOM 1 O 12.7495 2.9245 -2.1525 O.3 1 UNK -0.3877 2 O1 -14.9659 -0.5872 -0.7537 O.3 1 UNK -0.3914 3 C 11.7528 1.0022 0.9326 C.3 1 UNK -0.0223 4 C1 11.1332 -0.1448 0.0579 C.3 1 UNK 0.0035 5 C2 12.0155 2.2351 0.0381 C.3 1 UNK -0.0172 6 C3 12.9325 1.9264 -1.1515 C.3 1 UNK 0.0741 7 C4 11.9017 -0.3660 -1.2393 C.2 1 UNK -0.0668 8 C5 -11.2140 -1.1667 -0.7248 C.3 1 UNK -0.0076 9 C6 13.0756 0.5159 1.5743 C.3 1 UNK -0.0589 10 C7 10.8200 1.4122 2.0927 C.3 1 UNK -0.0589 11 C8 -12.7009 -1.3054 -1.1454 C.3 1 UNK -0.0174 12 C9 12.6979 0.5803 -1.7700 C.2 1 UNK -0.0563 13 C10 -13.6203 -0.4226 -0.3167 C.3 1 UNK 0.0597 14 C11 -10.8178 0.3142 -0.5176 C.2 1 UNK -0.0426 15 C12 9.6770 0.0764 -0.2602 C.2 1 UNK -0.0762 16 C13 -13.2296 1.0387 -0.4913 C.3 1 UNK -0.0053 17 C14 -11.7398 1.3066 -0.4398 C.2 1 UNK -0.0665 18 C15 -10.3878 -1.8392 -1.8481 C.3 1 UNK -0.0557 19 C16 -10.9894 -1.9513 0.5880 C.3 1 UNK -0.0557 20 C17 11.7423 -1.7085 -1.8984 C.3 1 UNK -0.0431 21 C18 8.6972 -0.7498 0.1403 C.2 1 UNK -0.0622 22 C19 -9.3928 0.5702 -0.3856 C.2 1 UNK -0.0579 23 C20 -11.4407 2.7807 -0.2917 C.3 1 UNK -0.0431 24 C21 7.2624 -0.6073 -0.1251 C.2 1 UNK -0.0507 25 C22 -8.8801 1.4366 0.5005 C.2 1 UNK -0.0586 26 C23 6.8271 0.5861 -0.9393 C.3 1 UNK -0.0397 27 C24 -7.4624 1.7320 0.6410 C.2 1 UNK -0.0504 28 C25 6.4255 -1.5475 0.3646 C.2 1 UNK -0.0588 29 C26 -7.1688 3.1836 0.9138 C.3 1 UNK -0.0397 30 C27 -6.4628 0.8308 0.5710 C.2 1 UNK -0.0588 31 C28 4.9839 -1.6031 0.2297 C.2 1 UNK -0.0613 32 C29 -5.0376 1.0548 0.7012 C.2 1 UNK -0.0613 33 C30 4.2391 -2.5883 0.7586 C.2 1 UNK -0.0588 34 C31 2.7884 -2.6674 0.6563 C.2 1 UNK -0.0504 35 C32 -4.0431 0.1534 0.6309 C.2 1 UNK -0.0588 36 C33 -2.6046 0.3726 0.7612 C.2 1 UNK -0.0504 37 C34 2.2761 -4.0584 0.3905 C.3 1 UNK -0.0397 38 C35 1.9368 -1.6269 0.7584 C.2 1 UNK -0.0588 39 C36 -1.7295 -0.6483 0.6646 C.2 1 UNK -0.0588 40 C37 -2.2514 1.8082 1.0477 C.3 1 UNK -0.0397 41 C38 0.4911 -1.6708 0.6616 C.2 1 UNK -0.0615 42 C39 -0.2866 -0.5822 0.7754 C.2 1 UNK -0.0615 43 H 12.8984 3.8015 -1.7657 H 1 UNK 0.2102 44 H1 -15.2290 -1.5149 -0.6481 H 1 UNK 0.2098 45 H2 11.2140 -1.0230 0.6638 H 1 UNK 0.0393 46 H3 12.4737 2.9971 0.6334 H 1 UNK 0.0299 47 H4 11.0728 2.5509 -0.3574 H 1 UNK 0.0299 48 H5 13.9314 1.9218 -0.7681 H 1 UNK 0.0638 49 H6 13.7574 0.2195 0.8048 H 1 UNK 0.0235 50 H7 12.8760 -0.3178 2.2146 H 1 UNK 0.0235 51 H8 13.5073 1.3100 2.1469 H 1 UNK 0.0235 52 H9 9.8880 1.7571 1.6961 H 1 UNK 0.0235 53 H10 11.2784 2.1957 2.6591 H 1 UNK 0.0235 54 H11 10.6471 0.5679 2.7268 H 1 UNK 0.0235 55 H12 -12.9997 -2.3253 -1.0215 H 1 UNK 0.0298 56 H13 -12.7824 -0.9953 -2.1662 H 1 UNK 0.0298 57 H14 13.1772 0.3663 -2.6585 H 1 UNK 0.0597 58 H15 -13.5315 -0.7030 0.7121 H 1 UNK 0.0596 59 H16 9.4190 0.9071 -0.8155 H 1 UNK 0.0578 60 H17 -13.6969 1.6039 0.2879 H 1 UNK 0.0335 61 H18 -13.5538 1.3230 -1.4706 H 1 UNK 0.0335 62 H19 -10.5328 -1.3069 -2.7649 H 1 UNK 0.0238 63 H20 -10.7092 -2.8526 -1.9693 H 1 UNK 0.0238 64 H21 -9.3504 -1.8229 -1.5864 H 1 UNK 0.0238 65 H22 -11.5547 -1.4982 1.3755 H 1 UNK 0.0238 66 H23 -9.9497 -1.9346 0.8401 H 1 UNK 0.0238 67 H24 -11.3084 -2.9642 0.4572 H 1 UNK 0.0238 68 H25 11.0716 -2.3112 -1.3224 H 1 UNK 0.0275 69 H26 12.6950 -2.1921 -1.9578 H 1 UNK 0.0275 70 H27 11.3469 -1.5773 -2.8840 H 1 UNK 0.0275 71 H28 8.9846 -1.5722 0.6935 H 1 UNK 0.0617 72 H29 -8.7435 0.0599 -1.0045 H 1 UNK 0.0621 73 H30 -10.3814 2.9282 -0.2593 H 1 UNK 0.0275 74 H31 -11.8794 3.1444 0.6139 H 1 UNK 0.0275 75 H32 -11.8496 3.3131 -1.1249 H 1 UNK 0.0275 76 H33 -9.5371 1.9281 1.1264 H 1 UNK 0.0620 77 H34 7.6840 1.1712 -1.2008 H 1 UNK 0.0278 78 H35 6.1500 1.1825 -0.3641 H 1 UNK 0.0278 79 H36 6.3386 0.2510 -1.8303 H 1 UNK 0.0278 80 H37 6.8637 -2.3155 0.8967 H 1 UNK 0.0620 81 H38 -8.0852 3.7357 0.9311 H 1 UNK 0.0278 82 H39 -6.5341 3.5699 0.1438 H 1 UNK 0.0278 83 H40 -6.6784 3.2766 1.8603 H 1 UNK 0.0278 84 H41 -6.7501 -0.1460 0.4027 H 1 UNK 0.0620 85 H42 4.5083 -0.8529 -0.2958 H 1 UNK 0.0618 86 H43 -4.7490 2.0312 0.8694 H 1 UNK 0.0618 87 H44 4.7274 -3.3390 1.2715 H 1 UNK 0.0620 88 H45 -4.3341 -0.8223 0.4627 H 1 UNK 0.0620 89 H46 3.1002 -4.7393 0.3446 H 1 UNK 0.0278 90 H47 1.7494 -4.0726 -0.5408 H 1 UNK 0.0278 91 H48 1.6147 -4.3516 1.1788 H 1 UNK 0.0278 92 H49 2.3596 -0.7000 0.9231 H 1 UNK 0.0620 93 H50 -2.1330 -1.5824 0.4923 H 1 UNK 0.0620 94 H51 -3.1439 2.3981 1.0667 H 1 UNK 0.0278 95 H52 -1.5982 2.1742 0.2833 H 1 UNK 0.0278 96 H53 -1.7612 1.8724 1.9966 H 1 UNK 0.0278 97 H54 0.0376 -2.5831 0.4972 H 1 UNK 0.0618 98 H55 0.1587 0.3327 0.9477 H 1 UNK 0.0618 @BOND 1 1 6 1 2 2 13 1 3 3 4 1 4 3 5 1 5 3 9 1 6 3 10 1 7 4 7 1 8 4 15 1 9 5 6 1 10 6 12 1 11 7 12 2 12 7 20 1 13 8 11 1 14 8 14 1 15 8 18 1 16 8 19 1 17 11 13 1 18 13 16 1 19 14 17 2 20 14 22 1 21 15 21 2 22 16 17 1 23 17 23 1 24 21 24 1 25 22 25 2 26 24 26 1 27 24 28 2 28 25 27 1 29 27 29 1 30 27 30 2 31 28 31 1 32 30 32 1 33 31 33 2 34 32 35 2 35 33 34 1 36 34 37 1 37 34 38 2 38 35 36 1 39 36 39 2 40 36 40 1 41 38 41 1 42 39 42 1 43 41 42 2 44 1 43 1 45 2 44 1 46 4 45 1 47 5 46 1 48 5 47 1 49 6 48 1 50 9 49 1 51 9 50 1 52 9 51 1 53 10 52 1 54 10 53 1 55 10 54 1 56 11 55 1 57 11 56 1 58 12 57 1 59 13 58 1 60 15 59 1 61 16 60 1 62 16 61 1 63 18 62 1 64 18 63 1 65 18 64 1 66 19 65 1 67 19 66 1 68 19 67 1 69 20 68 1 70 20 69 1 71 20 70 1 72 21 71 1 73 22 72 1 74 23 73 1 75 23 74 1 76 23 75 1 77 25 76 1 78 26 77 1 79 26 78 1 80 26 79 1 81 28 80 1 82 29 81 1 83 29 82 1 84 29 83 1 85 30 84 1 86 31 85 1 87 32 86 1 88 33 87 1 89 35 88 1 90 37 89 1 91 37 90 1 92 37 91 1 93 38 92 1 94 39 93 1 95 40 94 1 96 40 95 1 97 40 96 1 98 41 97 1 99 42 98 1 @MOLECULE FDBD00030 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4126 -0.2308 0.9457 S.3 1 UNK -0.0869 2 S1 0.4167 -0.2255 -0.9335 S.3 1 UNK -0.0869 3 O -3.2409 -1.5942 -1.0036 O.co2 1 UNK -0.5441 4 O1 3.2471 -1.5935 1.0015 O.co2 1 UNK -0.5441 5 O2 -4.0463 -0.8876 0.9959 O.co2 1 UNK -0.5441 6 O3 4.0421 -0.8862 -1.0019 O.co2 1 UNK -0.5441 7 N -3.7666 1.6853 -0.4069 N.4 1 UNK 0.2255 8 N1 3.7656 1.6866 0.4017 N.4 1 UNK 0.2255 9 C -2.7275 0.6575 -0.3169 C.3 1 UNK 0.0259 10 C1 2.7276 0.6574 0.3168 C.3 1 UNK 0.0259 11 C2 -1.7150 1.0301 0.7677 C.3 1 UNK 0.0522 12 C3 1.7095 1.0285 -0.7631 C.3 1 UNK 0.0522 13 C4 -3.4158 -0.6642 -0.0311 C.2 1 UNK 0.0902 14 C5 3.4162 -0.6634 0.0279 C.2 1 UNK 0.0902 15 H -3.3350 2.5893 -0.5991 H 1 UNK 0.2001 16 H1 -4.2756 1.7324 0.4758 H 1 UNK 0.2001 17 H2 -4.4130 1.4502 -1.1601 H 1 UNK 0.2001 18 H3 3.3336 2.5900 0.5958 H 1 UNK 0.2001 19 H4 4.2703 1.7343 -0.4834 H 1 UNK 0.2001 20 H5 4.4160 1.4525 1.1518 H 1 UNK 0.2001 21 H6 -2.1787 0.5761 -1.2318 H 1 UNK 0.0923 22 H7 2.1833 0.5753 1.2344 H 1 UNK 0.0923 23 H8 -1.2596 1.9633 0.5095 H 1 UNK 0.0444 24 H9 -2.2378 1.0996 1.6987 H 1 UNK 0.0444 25 H10 1.2542 1.9612 -0.5030 H 1 UNK 0.0444 26 H11 2.2278 1.0984 -1.6966 H 1 UNK 0.0444 @BOND 1 1 2 1 2 1 11 1 3 2 12 1 4 3 13 ar 5 4 14 ar 6 5 13 ar 7 6 14 ar 8 7 9 1 9 8 10 1 10 9 11 1 11 9 13 1 12 10 12 1 13 10 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 12 25 1 25 12 26 1 @MOLECULE FDBD00031 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8998 -0.8740 0.0114 O.co2 1 UNK -0.5498 2 O1 -2.8946 0.8812 0.0123 O.co2 1 UNK -0.5498 3 O2 2.1380 1.2670 -0.0078 O.co2 1 UNK -0.5498 4 O3 -2.1461 -1.2651 -0.0121 O.co2 1 UNK -0.5498 5 C 0.5381 -0.5438 0.0053 C.3 1 UNK -0.0081 6 C1 -0.5344 0.5341 -0.0057 C.3 1 UNK -0.0081 7 C2 1.9192 0.0626 -0.0050 C.2 1 UNK 0.0421 8 C3 -1.9199 -0.0620 0.0016 C.2 1 UNK 0.0421 9 H 0.4214 -1.1615 -0.8606 H 1 UNK 0.0328 10 H1 0.4283 -1.1227 0.8985 H 1 UNK 0.0328 11 H2 -0.4178 1.1312 -0.8859 H 1 UNK 0.0328 12 H3 -0.4209 1.1286 0.8767 H 1 UNK 0.0328 @BOND 1 1 7 ar 2 2 8 ar 3 3 7 ar 4 4 8 ar 5 5 6 1 6 5 7 1 7 6 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBD00032 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5771 1.7039 0.6395 O.3 1 UNK -0.3828 2 O1 3.7723 -0.2458 -1.5605 O.3 1 UNK -0.3864 3 O2 5.7180 1.2430 -0.2447 O.3 1 UNK -0.3869 4 O3 5.5145 0.0984 2.2992 O.3 1 UNK -0.3924 5 O4 -4.6591 1.6319 1.0671 O.2 1 UNK -0.2119 6 O5 -1.5992 4.6697 -0.5235 O.2 1 UNK -0.1976 7 N -0.3946 0.1687 -0.6768 N.ar 1 UNK -0.1715 8 N1 -2.9293 -0.3520 0.4768 N.ar 1 UNK -0.2245 9 N2 -1.0056 2.4739 -0.6013 N.ar 1 UNK -0.1701 10 N3 -3.1235 3.1865 0.2663 N.ar 1 UNK -0.0933 11 C 1.9687 0.5944 -0.1701 C.3 1 UNK 0.1424 12 C1 0.9205 0.4004 -1.2722 C.3 1 UNK 0.1812 13 C2 3.3813 0.8488 -0.7328 C.3 1 UNK 0.1149 14 C3 4.4430 1.0385 0.3673 C.3 1 UNK 0.1066 15 C4 -0.7744 -1.1628 -0.3984 C.ar 1 UNK 0.2351 16 C5 -1.2594 1.2169 -0.3852 C.ar 1 UNK 0.3187 17 C6 -2.0408 -1.3962 0.1756 C.ar 1 UNK 0.1364 18 C7 0.0439 -2.2771 -0.6628 C.ar 1 UNK 0.0151 19 C8 -2.5894 0.8705 0.2258 C.ar 1 UNK 0.2673 20 C9 4.5400 -0.1709 1.2962 C.3 1 UNK 0.0727 21 C10 -0.3785 -3.5763 -0.3690 C.ar 1 UNK -0.0412 22 C11 -2.4555 -2.7049 0.4666 C.ar 1 UNK -0.0267 23 C12 -1.6286 -3.7907 0.1958 C.ar 1 UNK -0.0451 24 C13 -3.5852 1.9285 0.5726 C.ar 1 UNK 0.4440 25 C14 0.5333 -4.7204 -0.6716 C.3 1 UNK -0.0392 26 C15 -2.1039 -5.1680 0.5210 C.3 1 UNK -0.0394 27 C16 -1.8857 3.4912 -0.3009 C.ar 1 UNK 0.4904 28 H 0.6884 1.5469 0.9952 H 1 UNK 0.2102 29 H1 3.1111 -0.3759 -2.2582 H 1 UNK 0.2100 30 H2 5.6726 2.0087 -0.8384 H 1 UNK 0.2100 31 H3 5.5843 -0.6638 2.8951 H 1 UNK 0.2095 32 H4 -0.1379 2.7117 -1.0011 H 1 UNK 0.1667 33 H5 -3.7217 3.9426 0.4656 H 1 UNK 0.4523 34 H6 2.0147 -0.3085 0.4023 H 1 UNK 0.0684 35 H7 0.8829 1.2776 -1.8838 H 1 UNK 0.1059 36 H8 1.1902 -0.4464 -1.8681 H 1 UNK 0.1059 37 H9 3.3286 1.7584 -1.2939 H 1 UNK 0.0648 38 H10 4.1507 1.8846 0.9534 H 1 UNK 0.0643 39 H11 0.9754 -2.1315 -1.0825 H 1 UNK 0.0687 40 H12 3.5902 -0.3485 1.7559 H 1 UNK 0.0584 41 H13 4.8239 -1.0376 0.7366 H 1 UNK 0.0584 42 H14 -3.3848 -2.8639 0.8864 H 1 UNK 0.0644 43 H15 1.4410 -4.3495 -1.0998 H 1 UNK 0.0278 44 H16 0.0569 -5.3827 -1.3639 H 1 UNK 0.0278 45 H17 0.7550 -5.2485 0.2322 H 1 UNK 0.0278 46 H18 -1.3507 -5.8783 0.2507 H 1 UNK 0.0278 47 H19 -3.0008 -5.3740 -0.0250 H 1 UNK 0.0278 48 H20 -2.3009 -5.2389 1.5703 H 1 UNK 0.0278 @BOND 1 1 11 1 2 2 13 1 3 3 14 1 4 4 20 1 5 5 24 2 6 6 27 2 7 7 12 1 8 7 15 ar 9 7 16 ar 10 8 17 ar 11 8 19 ar 12 9 16 ar 13 9 27 ar 14 10 24 ar 15 10 27 ar 16 11 12 1 17 11 13 1 18 13 14 1 19 14 20 1 20 15 17 ar 21 15 18 ar 22 16 19 ar 23 17 22 ar 24 18 21 ar 25 19 24 ar 26 21 23 ar 27 21 25 1 28 22 23 ar 29 23 26 1 30 1 28 1 31 2 29 1 32 3 30 1 33 4 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 18 39 1 42 20 40 1 43 20 41 1 44 22 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 @MOLECULE FDBD00033 30 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1772 -1.9466 -1.5356 O.3 1 UNK -0.3869 2 O1 2.2519 -0.7915 -1.7485 O.3 1 UNK -0.3865 3 O2 2.9003 1.6528 -0.5812 O.3 1 UNK -0.3869 4 O3 3.3321 0.8585 2.0117 O.3 1 UNK -0.3924 5 O4 -1.6057 -2.5615 1.5041 O.2 1 UNK -0.2990 6 O5 -2.6384 1.6002 1.2077 O.2 1 UNK -0.2761 7 N -1.7137 0.3464 -0.5227 N.am 1 UNK -0.3036 8 C 0.2766 -1.1425 -0.4375 C.3 1 UNK 0.1083 9 C1 1.2528 -0.0879 -0.9977 C.3 1 UNK 0.1111 10 C2 -0.9535 -0.5756 0.2833 C.3 1 UNK 0.1067 11 C3 1.9450 0.7991 0.0507 C.3 1 UNK 0.1065 12 C4 2.6923 -0.0265 1.0973 C.3 1 UNK 0.0727 13 C5 -1.9080 -1.6759 0.7079 C.2 1 UNK 0.1430 14 C6 -2.4943 1.3597 0.0119 C.2 1 UNK 0.2105 15 C7 -3.1602 2.1916 -1.0513 C.3 1 UNK 0.0122 16 H 0.5879 -2.3146 -2.0047 H 1 UNK 0.2100 17 H1 1.8218 -1.3533 -2.4121 H 1 UNK 0.2100 18 H2 2.4564 2.1926 -1.2539 H 1 UNK 0.2100 19 H3 3.8095 0.3429 2.6804 H 1 UNK 0.2095 20 H4 -1.6767 0.2518 -1.5019 H 1 UNK 0.1495 21 H5 0.8201 -1.6945 0.3006 H 1 UNK 0.0643 22 H6 0.6710 0.5887 -1.5881 H 1 UNK 0.0646 23 H7 -0.5520 -0.0607 1.1310 H 1 UNK 0.0601 24 H8 1.1736 1.3653 0.5295 H 1 UNK 0.0643 25 H9 2.0003 -0.6493 1.6247 H 1 UNK 0.0584 26 H10 3.4234 -0.6436 0.6181 H 1 UNK 0.0584 27 H11 -2.8592 -1.6807 0.3077 H 1 UNK 0.1047 28 H12 -3.7485 2.9566 -0.5892 H 1 UNK 0.0322 29 H13 -3.7918 1.5679 -1.6487 H 1 UNK 0.0322 30 H14 -2.4136 2.6417 -1.6717 H 1 UNK 0.0322 @BOND 1 1 8 1 2 2 9 1 3 3 11 1 4 4 12 1 5 5 13 2 6 6 14 2 7 7 10 1 8 7 14 am 9 8 9 1 10 8 10 1 11 9 11 1 12 10 13 1 13 11 12 1 14 14 15 1 15 1 16 1 16 2 17 1 17 3 18 1 18 4 19 1 19 7 20 1 20 8 21 1 21 9 22 1 22 10 23 1 23 11 24 1 24 12 25 1 25 12 26 1 26 13 27 1 27 15 28 1 28 15 29 1 29 15 30 1 @MOLECULE FDBD00034 36 35 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.7509 -1.5088 -2.1175 S.3 1 UNK -0.1759 2 O 1.2983 2.0308 -0.8892 O.2 1 UNK -0.2758 3 O1 -2.1637 -0.2769 1.4389 O.2 1 UNK -0.2737 4 O2 4.4181 -2.0946 0.9251 O.co2 1 UNK -0.5442 5 O3 5.7469 -1.3999 -0.7759 O.co2 1 UNK -0.5442 6 O4 -4.9838 -1.1600 -0.5671 O.co2 1 UNK -0.5482 7 O5 -6.6057 -0.8539 0.9897 O.co2 1 UNK -0.5482 8 N -0.0140 0.2979 -0.0702 N.am 1 UNK -0.3033 9 N1 6.0965 1.0018 0.5309 N.4 1 UNK 0.2249 10 N2 -3.6061 0.9555 0.1037 N.am 1 UNK -0.3085 11 C 3.6846 0.9528 0.1116 C.3 1 UNK 0.0039 12 C1 2.3556 0.2273 0.3324 C.3 1 UNK 0.0294 13 C2 -1.2834 0.7853 -0.5578 C.3 1 UNK 0.1081 14 C3 4.8663 0.2491 0.7881 C.3 1 UNK 0.0164 15 C4 1.1809 0.9707 -0.2805 C.2 1 UNK 0.2138 16 C5 -1.5867 0.3012 -1.9779 C.3 1 UNK 0.0177 17 C6 -2.3722 0.4241 0.4507 C.2 1 UNK 0.2344 18 C7 5.0800 -1.1415 0.2183 C.2 1 UNK 0.0894 19 C8 -4.7985 0.7329 0.8876 C.3 1 UNK 0.0512 20 C9 -5.5621 -0.4936 0.4591 C.2 1 UNK 0.0588 21 H -2.0185 -1.8415 -3.4088 H 1 UNK 0.1017 22 H1 0.0040 -0.5481 0.4330 H 1 UNK 0.1495 23 H2 5.9991 1.9483 0.8985 H 1 UNK 0.2001 24 H3 6.2660 1.0431 -0.4741 H 1 UNK 0.2001 25 H4 6.8809 0.5381 0.9892 H 1 UNK 0.2001 26 H5 -3.6714 1.5064 -0.7096 H 1 UNK 0.1491 27 H6 3.6035 1.9429 0.5091 H 1 UNK 0.0328 28 H7 3.8753 0.9615 -0.9412 H 1 UNK 0.0328 29 H8 2.1886 0.1288 1.3847 H 1 UNK 0.0360 30 H9 2.4222 -0.7279 -0.1452 H 1 UNK 0.0360 31 H10 -1.2448 1.8513 -0.6417 H 1 UNK 0.0603 32 H11 4.6456 0.1893 1.8334 H 1 UNK 0.0915 33 H12 -2.5041 0.7491 -2.2985 H 1 UNK 0.0397 34 H13 -0.7564 0.5873 -2.5891 H 1 UNK 0.0397 35 H14 -5.4374 1.5853 0.7867 H 1 UNK 0.0523 36 H15 -4.4923 0.5823 1.9017 H 1 UNK 0.0523 @BOND 1 1 16 1 2 2 15 2 3 3 17 2 4 4 18 ar 5 5 18 ar 6 6 20 ar 7 7 20 ar 8 8 13 1 9 8 15 am 10 9 14 1 11 10 17 am 12 10 19 1 13 11 12 1 14 11 14 1 15 12 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 19 20 1 20 1 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 14 32 1 32 16 33 1 33 16 34 1 34 19 35 1 35 19 36 1 @MOLECULE FDBD00035 48 47 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.2434 -2.9429 -0.3646 P.3 1 UNK 0.2129 2 O 0.9628 0.7538 -0.0505 O.3 1 UNK -0.4555 3 O1 -0.0672 -1.8406 -0.2443 O.3 1 UNK -0.3236 4 O2 3.6211 0.0785 0.3634 O.3 1 UNK -0.4608 5 O3 -2.6148 -2.1204 -0.1129 O.3 1 UNK -0.3214 6 O4 -1.2648 -3.2755 -1.9486 O.3 1 UNK -0.4373 7 O5 -1.0650 -4.1491 0.5123 O.2 1 UNK -0.5172 8 O6 -0.0108 2.0365 1.6017 O.2 1 UNK -0.2508 9 O7 5.1278 -1.5369 -0.3027 O.2 1 UNK -0.2509 10 O8 -3.6295 -0.2913 1.8371 O.co2 1 UNK -0.5441 11 O9 -4.3064 1.6634 0.8966 O.co2 1 UNK -0.5441 12 N -4.7720 0.4823 -1.4965 N.4 1 UNK 0.2266 13 C 1.3096 -0.2378 0.9218 C.3 1 UNK 0.1604 14 C1 0.1670 -1.2415 1.0260 C.3 1 UNK 0.0951 15 C2 2.6003 -0.9083 0.4695 C.3 1 UNK 0.1315 16 C3 0.0091 2.7888 -0.7111 C.3 1 UNK 0.0447 17 C4 0.3003 1.8459 0.4341 C.2 1 UNK 0.3075 18 C5 -0.7560 4.0273 -0.2513 C.3 1 UNK -0.0458 19 C6 -2.8984 -0.9620 -0.8789 C.3 1 UNK 0.1028 20 C7 -4.2420 -0.3833 -0.4443 C.3 1 UNK 0.0402 21 C8 -1.0146 4.9829 -1.4047 C.3 1 UNK -0.0648 22 C9 4.8495 -0.3758 -0.0365 C.2 1 UNK 0.3069 23 C10 5.8120 0.7869 -0.0988 C.3 1 UNK 0.0421 24 C11 -4.0800 0.4654 0.8022 C.2 1 UNK 0.0916 25 C12 7.2055 0.3535 -0.5190 C.3 1 UNK -0.0552 26 H -4.8937 -0.0587 -2.3526 H 1 UNK 0.2001 27 H1 -4.1199 1.2477 -1.6677 H 1 UNK 0.2001 28 H2 -5.6722 0.8618 -1.2033 H 1 UNK 0.2001 29 H3 1.4634 0.1944 1.8885 H 1 UNK 0.0792 30 H4 0.4248 -2.0007 1.7345 H 1 UNK 0.0602 31 H5 -0.7195 -0.7351 1.3462 H 1 UNK 0.0602 32 H6 2.8900 -1.6490 1.1853 H 1 UNK 0.0736 33 H7 2.4508 -1.3782 -0.4801 H 1 UNK 0.0736 34 H8 -0.5765 2.2729 -1.4431 H 1 UNK 0.0377 35 H9 0.9439 3.1106 -1.1203 H 1 UNK 0.0377 36 H10 -0.1818 4.5328 0.4968 H 1 UNK 0.0268 37 H11 -1.7001 3.7119 0.1413 H 1 UNK 0.0268 38 H12 -2.9401 -1.2213 -1.9162 H 1 UNK 0.0625 39 H13 -2.1292 -0.2344 -0.7247 H 1 UNK 0.0625 40 H14 -4.9037 -1.2016 -0.2508 H 1 UNK 0.0938 41 H15 -0.0812 5.3108 -1.8123 H 1 UNK 0.0230 42 H16 -1.5659 5.8287 -1.0503 H 1 UNK 0.0230 43 H17 -1.5788 4.4819 -2.1634 H 1 UNK 0.0230 44 H18 5.8688 1.2400 0.8689 H 1 UNK 0.0375 45 H19 5.4473 1.4775 -0.8302 H 1 UNK 0.0375 46 H20 7.5947 -0.3395 0.1974 H 1 UNK 0.0235 47 H21 7.8449 1.2099 -0.5707 H 1 UNK 0.0235 48 H22 7.1587 -0.1152 -1.4797 H 1 UNK 0.0235 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 1 7 2 5 2 13 1 6 2 17 1 7 3 14 1 8 4 15 1 9 4 22 1 10 5 19 1 11 8 17 2 12 9 22 2 13 10 24 ar 14 11 24 ar 15 12 20 1 16 13 14 1 17 13 15 1 18 16 17 1 19 16 18 1 20 18 21 1 21 19 20 1 22 20 24 1 23 22 23 1 24 23 25 1 25 12 26 1 26 12 27 1 27 12 28 1 28 13 29 1 29 14 30 1 30 14 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 18 36 1 36 18 37 1 37 19 38 1 38 19 39 1 39 20 40 1 40 21 41 1 41 21 42 1 42 21 43 1 43 23 44 1 44 23 45 1 45 25 46 1 46 25 47 1 47 25 48 1 @MOLECULE FDBD00036 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6487 0.6571 -0.0104 O.co2 1 UNK -0.5444 2 O1 -0.4837 -1.2934 -0.0005 O.co2 1 UNK -0.5444 3 N 1.9006 -0.0812 -0.0090 N.4 1 UNK 0.2227 4 C 0.7341 0.7867 0.0079 C.3 1 UNK 0.0051 5 C1 -0.5023 -0.0691 0.0120 C.2 1 UNK 0.0862 6 H 2.7474 0.4874 -0.0119 H 1 UNK 0.1998 7 H1 1.8791 -0.6634 -0.8462 H 1 UNK 0.1998 8 H2 1.8936 -0.6764 0.8193 H 1 UNK 0.1998 9 H3 0.7371 1.4112 -0.8610 H 1 UNK 0.0878 10 H4 0.7524 1.4057 0.8805 H 1 UNK 0.0878 @BOND 1 1 5 ar 2 2 5 ar 3 3 4 1 4 4 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBD00037 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.0473 -2.5448 -0.1733 O.3 1 UNK -0.3891 2 O1 -6.9060 -0.9022 -2.0754 O.3 1 UNK -0.3915 3 C 0.8687 1.4921 0.2510 C.3 1 UNK -0.0225 4 C1 2.1731 0.6854 0.4762 C.3 1 UNK -0.0325 5 C2 -0.0821 0.3345 -0.1429 C.3 1 UNK -0.0139 6 C3 1.7076 -0.5828 1.2218 C.3 1 UNK -0.0489 7 C4 0.2133 -0.7488 0.8993 C.3 1 UNK -0.0457 8 C5 0.9565 2.5162 -0.9054 C.3 1 UNK -0.0465 9 C6 3.3051 1.4103 1.1900 C.3 1 UNK -0.0405 10 C7 -1.4891 0.8177 -0.3792 C.2 1 UNK -0.0659 11 C8 0.4290 2.2253 1.5450 C.3 1 UNK -0.0588 12 C9 -0.2778 2.5123 -1.8281 C.3 1 UNK -0.0488 13 C10 -1.5887 2.1320 -1.1270 C.3 1 UNK -0.0312 14 C11 4.5403 0.5137 1.4192 C.3 1 UNK -0.0501 15 C12 3.6724 2.7013 0.4537 C.3 1 UNK -0.0621 16 C13 -2.5903 0.1615 0.0151 C.2 1 UNK -0.0620 17 C14 5.1521 -0.0945 0.1507 C.3 1 UNK -0.0502 18 C15 6.3366 -1.0033 0.4983 C.3 1 UNK -0.0245 19 C16 -3.9273 0.6402 -0.2337 C.2 1 UNK -0.0583 20 C17 6.9900 -1.7287 -0.6959 C.3 1 UNK 0.0605 21 C18 -5.0299 -0.0162 0.1608 C.2 1 UNK -0.0423 22 C19 -6.4181 0.4941 -0.1558 C.3 1 UNK -0.0013 23 C20 7.6098 -0.7582 -1.7035 C.3 1 UNK -0.0363 24 C21 6.0177 -2.6751 -1.4011 C.3 1 UNK -0.0363 25 C22 -4.9811 -1.2837 0.8827 C.2 1 UNK -0.0511 26 C23 -7.3250 -0.5910 -0.7481 C.3 1 UNK 0.0595 27 C24 -5.8748 -2.3677 0.3324 C.3 1 UNK -0.0256 28 C25 -7.3027 -1.8666 0.0965 C.3 1 UNK -0.0226 29 C26 -4.2265 -1.4732 1.9766 C.2 1 UNK -0.0952 30 H 8.6921 -1.9839 0.2855 H 1 UNK 0.2101 31 H1 -6.9183 -0.0966 -2.6156 H 1 UNK 0.2098 32 H2 2.6390 0.4815 -0.4652 H 1 UNK 0.0309 33 H3 0.0752 -0.1111 -1.1029 H 1 UNK 0.0351 34 H4 1.8483 -0.4655 2.2760 H 1 UNK 0.0268 35 H5 2.2690 -1.4412 0.9171 H 1 UNK 0.0268 36 H6 0.0197 -1.7215 0.4978 H 1 UNK 0.0271 37 H7 -0.4019 -0.6521 1.7694 H 1 UNK 0.0271 38 H8 1.8200 2.2879 -1.4946 H 1 UNK 0.0271 39 H9 1.0126 3.4877 -0.4605 H 1 UNK 0.0271 40 H10 2.9450 1.6702 2.1635 H 1 UNK 0.0301 41 H11 0.3662 1.5225 2.3494 H 1 UNK 0.0235 42 H12 -0.5284 2.6775 1.3909 H 1 UNK 0.0235 43 H13 1.1459 2.9817 1.7875 H 1 UNK 0.0235 44 H14 -0.1041 1.8109 -2.6173 H 1 UNK 0.0268 45 H15 -0.3991 3.5147 -2.1821 H 1 UNK 0.0268 46 H16 -1.8416 2.9042 -0.4308 H 1 UNK 0.0310 47 H17 -2.3392 2.0198 -1.8814 H 1 UNK 0.0310 48 H18 4.2510 -0.2892 2.0646 H 1 UNK 0.0268 49 H19 5.2938 1.1484 1.8366 H 1 UNK 0.0268 50 H20 4.0356 2.4632 -0.5242 H 1 UNK 0.0233 51 H21 4.4325 3.2196 1.0001 H 1 UNK 0.0233 52 H22 2.8058 3.3234 0.3706 H 1 UNK 0.0233 53 H23 -2.4749 -0.7302 0.5217 H 1 UNK 0.0617 54 H24 5.4909 0.6942 -0.4881 H 1 UNK 0.0266 55 H25 4.4049 -0.6796 -0.3435 H 1 UNK 0.0266 56 H26 5.9912 -1.7463 1.1864 H 1 UNK 0.0293 57 H27 7.0917 -0.3607 0.9005 H 1 UNK 0.0293 58 H28 -4.0425 1.5319 -0.7403 H 1 UNK 0.0620 59 H29 -6.3362 1.2947 -0.8610 H 1 UNK 0.0338 60 H30 -6.8604 0.8202 0.7623 H 1 UNK 0.0338 61 H31 8.2871 -0.1027 -1.1971 H 1 UNK 0.0257 62 H32 6.8359 -0.1827 -2.1669 H 1 UNK 0.0257 63 H33 8.1398 -1.3105 -2.4511 H 1 UNK 0.0257 64 H34 5.5922 -3.3474 -0.6856 H 1 UNK 0.0257 65 H35 6.5423 -3.2340 -2.1477 H 1 UNK 0.0257 66 H36 5.2383 -2.1062 -1.8635 H 1 UNK 0.0257 67 H37 -8.3244 -0.2088 -0.7566 H 1 UNK 0.0596 68 H38 -5.9038 -3.1790 1.0294 H 1 UNK 0.0314 69 H39 -5.4740 -2.6815 -0.6088 H 1 UNK 0.0314 70 H40 -7.8575 -2.6278 -0.4111 H 1 UNK 0.0293 71 H41 -7.7382 -1.6431 1.0480 H 1 UNK 0.0293 72 H42 -3.6257 -0.7110 2.3274 H 1 UNK 0.0538 73 H43 -4.2471 -2.3811 2.4668 H 1 UNK 0.0538 @BOND 1 1 20 1 2 2 26 1 3 3 4 1 4 3 5 1 5 3 8 1 6 3 11 1 7 4 6 1 8 4 9 1 9 5 7 1 10 5 10 1 11 6 7 1 12 8 12 1 13 9 14 1 14 9 15 1 15 10 13 1 16 10 16 2 17 12 13 1 18 14 17 1 19 16 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 20 23 1 24 20 24 1 25 21 22 1 26 21 25 1 27 22 26 1 28 25 27 1 29 25 29 2 30 26 28 1 31 27 28 1 32 1 30 1 33 2 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 22 59 1 62 22 60 1 63 23 61 1 64 23 62 1 65 23 63 1 66 24 64 1 67 24 65 1 68 24 66 1 69 26 67 1 70 27 68 1 71 27 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 @MOLECULE FDBD00038 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7192 1.7115 -0.3029 O.3 1 UNK -0.5043 2 O1 -3.0788 -0.9346 -0.8606 O.3 1 UNK -0.3903 3 O2 -0.6228 2.8601 0.3345 O.2 1 UNK -0.2956 4 N 1.1182 -1.8555 0.1619 N.ar 1 UNK -0.2562 5 C -0.9917 -0.6784 0.2503 C.ar 1 UNK 0.0096 6 C1 -0.3346 0.5297 0.0448 C.ar 1 UNK 0.0641 7 C2 1.0479 0.5466 -0.1021 C.ar 1 UNK 0.1483 8 C3 1.7219 -0.6622 -0.0363 C.ar 1 UNK 0.0801 9 C4 -2.4704 -0.7598 0.4136 C.3 1 UNK 0.0714 10 C5 -0.2264 -1.8325 0.3003 C.ar 1 UNK 0.0341 11 C6 3.2073 -0.7010 -0.1864 C.3 1 UNK -0.0188 12 C7 -1.0898 1.7760 -0.0173 C.2 1 UNK 0.1541 13 H 1.2499 2.5214 -0.3451 H 1 UNK 0.2922 14 H1 -4.0415 -0.9876 -0.7547 H 1 UNK 0.2098 15 H2 -2.7147 -1.5902 1.0425 H 1 UNK 0.0608 16 H3 -2.8304 0.1435 0.8601 H 1 UNK 0.0608 17 H4 -0.7129 -2.7298 0.4526 H 1 UNK 0.0833 18 H5 3.5474 -1.7125 -0.1081 H 1 UNK 0.0294 19 H6 3.6592 -0.1121 0.5842 H 1 UNK 0.0294 20 H7 3.4796 -0.3062 -1.1429 H 1 UNK 0.0294 21 H8 -2.0586 1.7482 -0.3718 H 1 UNK 0.1083 @BOND 1 1 7 1 2 2 9 1 3 3 12 2 4 4 8 ar 5 4 10 ar 6 5 6 ar 7 5 9 1 8 5 10 ar 9 6 7 ar 10 6 12 1 11 7 8 ar 12 8 11 1 13 1 13 1 14 2 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBD00039 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9551 -0.4391 -0.2970 O.co2 1 UNK -0.5466 2 O1 1.4662 0.0437 1.3508 O.co2 1 UNK -0.5466 3 N -0.5505 0.5168 -0.3703 N.pl3 1 UNK -0.2602 4 N1 -2.6825 0.0107 0.5093 N.pl3 1 UNK -0.2891 5 N2 -1.3674 -1.7387 -0.2336 N.pl3 1 UNK -0.1296 6 C 0.7512 0.1847 -0.9467 C.3 1 UNK 0.1064 7 C1 -0.7951 1.9372 -0.1268 C.3 1 UNK 0.0564 8 C2 -1.5112 -0.4512 -0.0468 C.cat 1 UNK 0.3786 9 C3 1.7341 -0.0641 0.1611 C.2 1 UNK 0.0753 10 H -2.8099 0.9755 0.6579 H 1 UNK 0.2547 11 H1 -3.3929 -0.6238 0.7585 H 1 UNK 0.2547 12 H2 -0.5371 -2.0889 -0.6300 H 1 UNK 0.3062 13 H3 1.0926 0.9985 -1.5517 H 1 UNK 0.0720 14 H4 0.6624 -0.6933 -1.5518 H 1 UNK 0.0720 15 H5 0.0557 2.5047 -0.4413 H 1 UNK 0.0620 16 H6 -0.9635 2.0962 0.9178 H 1 UNK 0.0620 17 H7 -1.6566 2.2505 -0.6787 H 1 UNK 0.0620 @BOND 1 1 9 ar 2 2 9 ar 3 3 6 1 4 3 7 1 5 3 8 1 6 4 8 1 7 5 8 2 8 6 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBD00040 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1033 -1.2860 1.2673 O.co2 1 UNK -0.5442 2 O1 1.5537 -1.0509 -0.9426 O.co2 1 UNK -0.5442 3 N 1.7313 1.7545 0.0120 N.4 1 UNK 0.2249 4 C -1.8021 0.1905 -0.4087 C.3 1 UNK -0.0413 5 C1 -0.5643 1.0793 -0.6494 C.3 1 UNK -0.0020 6 C2 0.6249 0.8408 0.2948 C.3 1 UNK 0.0162 7 C3 -2.3423 0.3183 1.0160 C.3 1 UNK -0.0625 8 C4 -1.4509 -1.2719 -0.6984 C.3 1 UNK -0.0625 9 C5 1.1464 -0.5747 0.1090 C.2 1 UNK 0.0894 10 H 1.4151 2.7173 0.1276 H 1 UNK 0.2001 11 H1 2.0514 1.6145 -0.9463 H 1 UNK 0.2001 12 H2 2.4990 1.5689 0.6574 H 1 UNK 0.2001 13 H3 -2.5709 0.5250 -1.0735 H 1 UNK 0.0297 14 H4 -0.8676 2.1000 -0.5438 H 1 UNK 0.0326 15 H5 -0.2127 0.8285 -1.6284 H 1 UNK 0.0326 16 H6 0.2751 1.0033 1.2929 H 1 UNK 0.0915 17 H7 -1.5971 -0.0087 1.7107 H 1 UNK 0.0232 18 H8 -3.2181 -0.2874 1.1210 H 1 UNK 0.0232 19 H9 -2.5897 1.3404 1.2133 H 1 UNK 0.0232 20 H10 -0.6819 -1.5937 -0.0276 H 1 UNK 0.0232 21 H11 -1.1053 -1.3627 -1.7070 H 1 UNK 0.0232 22 H12 -2.3201 -1.8810 -0.5630 H 1 UNK 0.0232 @BOND 1 1 9 ar 2 2 9 ar 3 3 6 1 4 4 5 1 5 4 7 1 6 4 8 1 7 5 6 1 8 6 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBD00041 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4762 -0.8154 1.7282 O.co2 1 UNK -0.5442 2 O1 2.5598 -1.9472 0.0879 O.co2 1 UNK -0.5442 3 N -1.6474 2.0044 0.5482 N.4 1 UNK 0.2296 4 N1 3.8759 0.3655 -0.5832 N.4 1 UNK 0.2249 5 C 0.1475 1.1323 -0.4236 C.3 1 UNK 0.0125 6 C1 1.5065 0.9845 -0.9830 C.3 1 UNK 0.0038 7 C2 -0.8667 0.1349 -0.3859 C.3 1 UNK 0.0098 8 C3 2.5601 0.4881 0.0402 C.3 1 UNK 0.0164 9 C4 -1.9823 0.7078 0.2286 C.3 1 UNK -0.0193 10 C5 -0.3625 2.2702 0.1579 C.3 1 UNK -0.0299 11 C6 -0.9431 -1.2045 -0.8169 C.3 1 UNK -0.0447 12 C7 -3.1751 0.0055 0.4346 C.3 1 UNK -0.0094 13 C8 2.2083 -0.8852 0.5860 C.2 1 UNK 0.0894 14 C9 -2.1298 -1.9193 -0.6176 C.3 1 UNK -0.0524 15 C10 -3.2274 -1.3216 -0.0012 C.3 1 UNK -0.0480 16 H -1.7269 2.1342 1.5568 H 1 UNK 0.2016 17 H1 -2.2808 2.6409 0.0644 H 1 UNK 0.2016 18 H2 4.1560 1.2683 -0.9664 H 1 UNK 0.2001 19 H3 3.8337 -0.3240 -1.3336 H 1 UNK 0.2001 20 H4 4.5565 0.0666 0.1152 H 1 UNK 0.2001 21 H5 1.1197 0.9773 -0.8427 H 1 UNK 0.0359 22 H6 1.8221 1.9366 -1.3556 H 1 UNK 0.0328 23 H7 1.4459 0.2408 -1.7499 H 1 UNK 0.0328 24 H8 -0.2383 -0.5845 -0.8680 H 1 UNK 0.0360 25 H9 2.5717 1.2117 0.8284 H 1 UNK 0.0915 26 H10 -2.9903 0.5500 0.5509 H 1 UNK 0.0853 27 H11 0.2276 2.5392 1.0090 H 1 UNK 0.0817 28 H12 -0.3451 3.0835 -0.5372 H 1 UNK 0.0817 29 H13 -0.1668 -1.7402 -0.3116 H 1 UNK 0.0270 30 H14 -0.8642 -1.1341 -1.8817 H 1 UNK 0.0270 31 H15 -3.9525 0.5394 -0.0708 H 1 UNK 0.0320 32 H16 -3.2760 -0.0532 1.4982 H 1 UNK 0.0320 33 H17 -1.8756 -2.7740 -0.0262 H 1 UNK 0.0265 34 H18 -2.4784 -2.0841 -1.6157 H 1 UNK 0.0265 35 H19 -4.0371 -1.3810 -0.6981 H 1 UNK 0.0267 36 H20 -3.3075 -1.8670 0.9159 H 1 UNK 0.0267 @BOND 1 1 13 ar 2 2 13 ar 3 3 9 1 4 3 10 1 5 4 8 1 6 5 6 1 7 5 7 1 8 5 10 1 9 6 8 1 10 7 9 1 11 7 11 1 12 8 13 1 13 9 12 1 14 11 14 1 15 12 15 1 16 14 15 1 17 3 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 @MOLECULE FDBD00042 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.2268 1.1231 0.0436 S.3 1 UNK -0.1723 2 O -1.3649 1.1718 0.9125 O.co2 1 UNK -0.5441 3 O1 -1.1766 0.4956 -1.2446 O.co2 1 UNK -0.5441 4 N -0.4351 -1.9834 0.1592 N.4 1 UNK 0.2255 5 C 0.1262 -0.6592 0.4341 C.3 1 UNK 0.0249 6 C1 1.4925 -0.5194 -0.2399 C.3 1 UNK 0.0391 7 C2 -0.8690 0.3716 -0.0649 C.2 1 UNK 0.0901 8 H 3.4358 1.1921 -0.5753 H 1 UNK 0.1018 9 H1 0.2125 -2.7013 0.4841 H 1 UNK 0.2001 10 H2 -0.5832 -2.0882 -0.8445 H 1 UNK 0.2001 11 H3 -1.3256 -2.0831 0.6465 H 1 UNK 0.2001 12 H4 0.2862 -0.5130 1.4819 H 1 UNK 0.0923 13 H5 2.1506 -1.2650 0.1549 H 1 UNK 0.0433 14 H6 1.3559 -0.6434 -1.2939 H 1 UNK 0.0433 @BOND 1 1 6 1 2 2 7 ar 3 3 7 ar 4 4 5 1 5 5 6 1 6 5 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBD00043 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9482 -1.4031 1.1960 S.2 1 UNK -0.0273 2 O 6.4560 0.0914 0.4466 O.3 1 UNK -0.3947 3 N 0.6647 -0.1068 -0.4941 N.ar 1 UNK -0.1903 4 N1 -3.7201 -0.8639 0.0404 N.ar 1 UNK -0.2176 5 N2 -3.3468 1.4253 0.6944 N.ar 1 UNK -0.2400 6 N3 -2.1229 -2.0011 -1.2937 N.pl3 1 UNK -0.3427 7 C 1.8552 0.5579 -0.4189 C.ar 1 UNK 0.1915 8 C1 -0.4220 0.3112 -1.3825 C.3 1 UNK 0.1811 9 C2 2.7054 -0.0313 0.4863 C.ar 1 UNK 0.0636 10 C3 4.0761 0.3463 0.8836 C.3 1 UNK 0.0079 11 C4 -1.7205 0.2785 -0.6599 C.ar 1 UNK 0.0747 12 C5 0.5294 -1.1531 0.2735 C.ar 1 UNK 0.2109 13 C6 2.0649 1.7455 -1.2600 C.3 1 UNK 0.0216 14 C7 5.1629 -0.3197 0.0205 C.3 1 UNK 0.0489 15 C8 -2.5409 -0.8301 -0.6145 C.ar 1 UNK 0.1289 16 C9 -2.1791 1.3888 0.0193 C.ar 1 UNK 0.0421 17 C10 -4.0566 0.2813 0.6640 C.ar 1 UNK 0.1280 18 C11 -5.3540 0.2828 1.3990 C.3 1 UNK -0.0046 19 H 7.1294 -0.3357 -0.1057 H 1 UNK 0.2094 20 H1 -2.6879 -2.8072 -1.2785 H 1 UNK 0.1437 21 H2 -1.2674 -2.0087 -1.7809 H 1 UNK 0.1437 22 H3 -0.4677 -0.3523 -2.2207 H 1 UNK 0.1087 23 H4 -0.2342 1.3105 -1.7158 H 1 UNK 0.1087 24 H5 4.2266 0.0571 1.9027 H 1 UNK 0.0343 25 H6 4.1664 1.4039 0.7483 H 1 UNK 0.0343 26 H7 -0.3141 -1.7460 0.3179 H 1 UNK 0.1462 27 H8 1.1901 1.9239 -1.8497 H 1 UNK 0.0336 28 H9 2.9028 1.5822 -1.9052 H 1 UNK 0.0336 29 H10 2.2545 2.5947 -0.6372 H 1 UNK 0.0336 30 H11 5.0831 -1.3828 0.1117 H 1 UNK 0.0560 31 H12 5.0241 -0.0265 -0.9992 H 1 UNK 0.0560 32 H13 -1.5955 2.2399 0.0104 H 1 UNK 0.0836 33 H14 -5.8205 -0.6752 1.3011 H 1 UNK 0.0308 34 H15 -5.9951 1.0352 0.9894 H 1 UNK 0.0308 35 H16 -5.1774 0.4895 2.4339 H 1 UNK 0.0308 @BOND 1 1 9 ar 2 1 12 ar 3 2 14 1 4 3 7 ar 5 3 8 1 6 3 12 ar 7 4 15 ar 8 4 17 ar 9 5 16 ar 10 5 17 ar 11 6 15 1 12 7 9 ar 13 7 13 1 14 8 11 1 15 9 10 1 16 10 14 1 17 11 15 ar 18 11 16 ar 19 17 18 1 20 2 19 1 21 6 20 1 22 6 21 1 23 8 22 1 24 8 23 1 25 10 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 16 32 1 34 18 33 1 35 18 34 1 36 18 35 1 @MOLECULE FDBD00044 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.4382 0.1154 -1.3372 O.3 1 UNK -0.3915 2 C 0.7927 1.4100 0.1344 C.3 1 UNK -0.0222 3 C1 2.0629 0.7278 -0.4350 C.3 1 UNK -0.0291 4 C2 -0.2912 0.6030 -0.6229 C.3 1 UNK -0.0139 5 C3 1.7055 -0.7731 -0.4594 C.3 1 UNK -0.0486 6 C4 0.1698 -0.8505 -0.4766 C.3 1 UNK -0.0457 7 C5 0.6743 2.9111 -0.2214 C.3 1 UNK -0.0465 8 C6 3.3702 1.0137 0.2900 C.3 1 UNK -0.0224 9 C7 -1.6831 1.0174 -0.2229 C.2 1 UNK -0.0659 10 C8 0.7070 1.2457 1.6742 C.3 1 UNK -0.0587 11 C9 -0.7369 3.3269 -0.6805 C.3 1 UNK -0.0488 12 C10 -1.8722 2.5108 -0.0483 C.3 1 UNK -0.0312 13 C11 3.6805 2.5125 0.2827 C.3 1 UNK -0.0587 14 C12 4.5039 0.2493 -0.3498 C.2 1 UNK -0.0846 15 C13 -2.7017 0.1652 -0.0372 C.2 1 UNK -0.0620 16 C14 5.2432 -0.6673 0.2938 C.2 1 UNK -0.0846 17 C15 -4.0287 0.5885 0.3347 C.2 1 UNK -0.0583 18 C16 6.3706 -1.4432 -0.3516 C.3 1 UNK -0.0234 19 C17 -5.0489 -0.2642 0.5208 C.2 1 UNK -0.0423 20 C18 7.7246 -1.1765 0.3659 C.3 1 UNK -0.0407 21 C19 -6.4393 0.2193 0.8683 C.3 1 UNK -0.0013 22 C20 5.9882 -2.9280 -0.3500 C.3 1 UNK -0.0587 23 C21 -4.9121 -1.7087 0.3635 C.2 1 UNK -0.0511 24 C22 -7.5217 -0.4125 -0.0149 C.3 1 UNK 0.0595 25 C23 -5.9720 -2.3622 -0.4887 C.3 1 UNK -0.0256 26 C24 -7.3830 -1.9351 -0.0735 C.3 1 UNK -0.0226 27 C25 8.1062 0.3086 0.3496 C.3 1 UNK -0.0621 28 C26 8.8688 -1.9847 -0.2635 C.3 1 UNK -0.0621 29 C27 -3.9393 -2.4195 0.9554 C.2 1 UNK -0.0952 30 H -7.5256 1.0810 -1.3060 H 1 UNK 0.2098 31 H1 2.2870 1.1300 -1.4009 H 1 UNK 0.0312 32 H2 -0.3858 0.7916 -1.6719 H 1 UNK 0.0351 33 H3 2.0913 -1.2601 0.4117 H 1 UNK 0.0268 34 H4 2.1292 -1.2601 -1.3128 H 1 UNK 0.0268 35 H5 -0.1691 -1.4389 -1.3035 H 1 UNK 0.0271 36 H6 -0.2222 -1.3127 0.4052 H 1 UNK 0.0271 37 H7 1.3641 3.1272 -1.0104 H 1 UNK 0.0271 38 H8 0.8896 3.4627 0.6698 H 1 UNK 0.0271 39 H9 3.2639 0.6939 1.3055 H 1 UNK 0.0343 40 H10 0.7883 0.2093 1.9274 H 1 UNK 0.0235 41 H11 -0.2311 1.6253 2.0217 H 1 UNK 0.0235 42 H12 1.5047 1.7892 2.1358 H 1 UNK 0.0235 43 H13 -0.7917 3.2104 -1.7427 H 1 UNK 0.0268 44 H14 -0.8756 4.3401 -0.3657 H 1 UNK 0.0268 45 H15 -1.9114 2.7313 0.9980 H 1 UNK 0.0310 46 H16 -2.7812 2.7825 -0.5430 H 1 UNK 0.0310 47 H17 3.7901 2.8491 -0.7270 H 1 UNK 0.0235 48 H18 4.5891 2.6912 0.8189 H 1 UNK 0.0235 49 H19 2.8793 3.0449 0.7512 H 1 UNK 0.0235 50 H20 4.7231 0.4428 -1.3395 H 1 UNK 0.0572 51 H21 -2.5270 -0.8436 -0.1669 H 1 UNK 0.0617 52 H22 5.0305 -0.8538 1.2863 H 1 UNK 0.0572 53 H23 -4.2031 1.5974 0.4643 H 1 UNK 0.0620 54 H24 6.5115 -1.1202 -1.3619 H 1 UNK 0.0343 55 H25 7.5827 -1.4878 1.3797 H 1 UNK 0.0301 56 H26 -6.4734 1.2816 0.7449 H 1 UNK 0.0338 57 H27 -6.6385 -0.0674 1.8797 H 1 UNK 0.0338 58 H28 5.8455 -3.2585 0.6576 H 1 UNK 0.0235 59 H29 6.7709 -3.4984 -0.8050 H 1 UNK 0.0235 60 H30 5.0813 -3.0633 -0.9015 H 1 UNK 0.0235 61 H31 -8.4714 -0.1760 0.4176 H 1 UNK 0.0596 62 H32 -5.8890 -3.4244 -0.3897 H 1 UNK 0.0314 63 H33 -5.8178 -2.0557 -1.5022 H 1 UNK 0.0314 64 H34 -8.0844 -2.3197 -0.7841 H 1 UNK 0.0293 65 H35 -7.5739 -2.3243 0.9047 H 1 UNK 0.0293 66 H36 8.2501 0.6288 -0.6612 H 1 UNK 0.0233 67 H37 9.0122 0.4501 0.9010 H 1 UNK 0.0233 68 H38 7.3225 0.8832 0.7976 H 1 UNK 0.0233 69 H39 9.0101 -1.6729 -1.2773 H 1 UNK 0.0233 70 H40 8.6241 -3.0261 -0.2415 H 1 UNK 0.0233 71 H41 9.7694 -1.8182 0.2897 H 1 UNK 0.0233 72 H42 -3.2292 -1.9419 1.5321 H 1 UNK 0.0538 73 H43 -3.9015 -3.4436 0.8337 H 1 UNK 0.0538 @BOND 1 1 24 1 2 2 3 1 3 2 4 1 4 2 7 1 5 2 10 1 6 3 5 1 7 3 8 1 8 4 6 1 9 4 9 1 10 5 6 1 11 7 11 1 12 8 13 1 13 8 14 1 14 9 12 1 15 9 15 2 16 11 12 1 17 14 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 1 22 18 22 1 23 19 21 1 24 19 23 1 25 20 27 1 26 20 28 1 27 21 24 1 28 23 25 1 29 23 29 2 30 24 26 1 31 25 26 1 32 1 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 10 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 13 49 1 52 14 50 1 53 15 51 1 54 16 52 1 55 17 53 1 56 18 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 22 58 1 61 22 59 1 62 22 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 26 64 1 67 26 65 1 68 27 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 @MOLECULE FDBD00045 55 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.5426 0.6405 1.3325 O.co2 1 UNK -0.5498 2 O1 -5.6892 -0.3195 -0.5483 O.co2 1 UNK -0.5498 3 C -0.8584 1.5650 -0.9903 C.3 1 UNK -0.0528 4 C1 -1.9543 1.8038 0.0509 C.3 1 UNK -0.0527 5 C2 0.4405 2.3214 -0.6932 C.3 1 UNK -0.0496 6 C3 -3.2165 1.0014 -0.2823 C.3 1 UNK -0.0480 7 C4 1.5631 2.0243 -1.6949 C.3 1 UNK -0.0348 8 C5 -4.3188 1.1906 0.7556 C.3 1 UNK -0.0132 9 C6 0.2335 -3.5152 0.1157 C.3 1 UNK -0.0496 10 C7 0.8458 -2.7483 -1.0627 C.3 1 UNK -0.0530 11 C8 0.7577 -3.0415 1.4772 C.3 1 UNK -0.0348 12 C9 0.2825 -3.1741 -2.4208 C.3 1 UNK -0.0559 13 C10 2.8720 2.7349 -1.4674 C.2 1 UNK -0.0876 14 C11 3.9239 2.2876 -0.7648 C.2 1 UNK -0.0842 15 C12 0.4446 -1.5983 1.7452 C.2 1 UNK -0.0876 16 C13 -5.5655 0.4162 0.4203 C.2 1 UNK 0.0417 17 C14 0.8304 -2.3644 -3.5861 C.3 1 UNK -0.0653 18 C15 3.9648 0.9577 -0.0676 C.3 1 UNK -0.0165 19 C16 1.3788 -0.6614 1.9670 C.2 1 UNK -0.0842 20 C17 2.8523 -0.9457 1.9736 C.3 1 UNK -0.0165 21 C18 4.1255 1.1367 1.4135 C.2 1 UNK -0.0839 22 C19 3.6299 0.2884 2.3270 C.2 1 UNK -0.0839 23 H -1.2236 1.8807 -1.9452 H 1 UNK 0.0265 24 H1 -0.6267 0.5206 -0.9702 H 1 UNK 0.0265 25 H2 -2.1974 2.8457 0.0697 H 1 UNK 0.0265 26 H3 -1.5912 1.4849 1.0056 H 1 UNK 0.0265 27 H4 0.7770 2.0459 0.2844 H 1 UNK 0.0268 28 H5 0.2208 3.3660 -0.7668 H 1 UNK 0.0268 29 H6 -2.9615 -0.0368 -0.3270 H 1 UNK 0.0269 30 H7 -3.5889 1.3552 -1.2209 H 1 UNK 0.0269 31 H8 1.2107 2.2956 -2.6681 H 1 UNK 0.0307 32 H9 1.7812 0.9836 -1.5756 H 1 UNK 0.0307 33 H10 -4.5648 2.2306 0.8092 H 1 UNK 0.0325 34 H11 -3.9506 0.8247 1.6913 H 1 UNK 0.0325 35 H12 0.4653 -4.5538 0.0038 H 1 UNK 0.0268 36 H13 -0.8214 -3.3370 0.0996 H 1 UNK 0.0268 37 H14 1.9024 -2.9170 -1.0653 H 1 UNK 0.0265 38 H15 0.6027 -1.7149 -0.9288 H 1 UNK 0.0265 39 H16 1.8195 -3.1719 1.5000 H 1 UNK 0.0307 40 H17 0.2726 -3.6242 2.2321 H 1 UNK 0.0307 41 H18 -0.7809 -3.0577 -2.3979 H 1 UNK 0.0263 42 H19 0.5763 -4.1908 -2.5785 H 1 UNK 0.0263 43 H20 2.9702 3.6672 -1.8990 H 1 UNK 0.0569 44 H21 4.7560 2.8945 -0.6994 H 1 UNK 0.0572 45 H22 -0.5462 -1.3101 1.7597 H 1 UNK 0.0569 46 H23 0.5573 -1.3368 -3.4661 H 1 UNK 0.0230 47 H24 0.4226 -2.7371 -4.5024 H 1 UNK 0.0230 48 H25 1.8967 -2.4496 -3.6095 H 1 UNK 0.0230 49 H26 4.7899 0.3897 -0.4438 H 1 UNK 0.0350 50 H27 3.0441 0.4451 -0.2530 H 1 UNK 0.0350 51 H28 1.0675 0.3067 2.1425 H 1 UNK 0.0572 52 H29 3.1494 -1.2817 1.0021 H 1 UNK 0.0350 53 H30 3.0535 -1.7000 2.7053 H 1 UNK 0.0350 54 H31 4.6480 1.9609 1.7492 H 1 UNK 0.0572 55 H32 3.7918 0.4952 3.3250 H 1 UNK 0.0572 @BOND 1 1 16 ar 2 2 16 ar 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 13 1 9 8 16 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 15 1 14 12 17 1 15 13 14 2 16 14 18 1 17 15 19 2 18 18 21 1 19 19 20 1 20 20 22 1 21 21 22 2 22 3 23 1 23 3 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 6 30 1 30 7 31 1 31 7 32 1 32 8 33 1 33 8 34 1 34 9 35 1 35 9 36 1 36 10 37 1 37 10 38 1 38 11 39 1 39 11 40 1 40 12 41 1 41 12 42 1 42 13 43 1 43 14 44 1 44 15 45 1 45 17 46 1 46 17 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 20 52 1 52 20 53 1 53 21 54 1 54 22 55 1 @MOLECULE FDBD00046 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3448 -1.2773 -0.4695 O.co2 1 UNK -0.5442 2 O1 -3.5022 0.2985 1.1527 O.co2 1 UNK -0.5442 3 O2 3.3668 0.3327 1.3163 O.2 1 UNK -0.2531 4 N 2.2679 -0.6680 -0.4740 N.am 1 UNK -0.2996 5 N1 -1.7425 1.9566 -0.0819 N.4 1 UNK 0.2249 6 N2 4.1000 0.6827 -0.8308 N.am 1 UNK -0.3134 7 C -0.6660 -0.1380 -0.8584 C.3 1 UNK -0.0029 8 C1 -0.0045 -0.5229 0.4746 C.3 1 UNK -0.0319 9 C2 -1.9717 0.6587 -0.7156 C.3 1 UNK 0.0160 10 C3 1.2560 -1.3612 0.2752 C.3 1 UNK 0.0132 11 C4 -3.0082 -0.0908 0.1023 C.2 1 UNK 0.0894 12 C5 3.2493 0.1290 0.1092 C.2 1 UNK 0.2971 13 H 2.2670 -0.7620 -1.4540 H 1 UNK 0.1502 14 H1 -1.0477 2.4780 -0.6165 H 1 UNK 0.2001 15 H2 -1.4034 1.8152 0.8696 H 1 UNK 0.2001 16 H3 -2.6165 2.4818 -0.0569 H 1 UNK 0.2001 17 H4 4.8378 1.2676 -0.5430 H 1 UNK 0.1465 18 H5 3.9676 0.4919 -1.7875 H 1 UNK 0.1465 19 H6 -0.8806 -1.0374 -1.3969 H 1 UNK 0.0324 20 H7 0.0254 0.5002 -1.3679 H 1 UNK 0.0324 21 H8 -0.7041 -1.0864 1.0559 H 1 UNK 0.0282 22 H9 0.2788 0.3809 0.9724 H 1 UNK 0.0282 23 H10 -2.3385 0.8000 -1.7108 H 1 UNK 0.0914 24 H11 1.6541 -1.6152 1.2354 H 1 UNK 0.0462 25 H12 0.9809 -2.2329 -0.2811 H 1 UNK 0.0462 @BOND 1 1 11 ar 2 2 11 ar 3 3 12 2 4 4 10 1 5 4 12 am 6 5 9 1 7 6 12 am 8 7 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBD00047 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7106 -1.1847 0.3581 O.3 1 UNK -0.3861 2 O1 0.9758 -1.6811 0.1310 O.co2 1 UNK -0.5441 3 O2 2.0214 0.1505 -0.7007 O.co2 1 UNK -0.5441 4 N 0.4053 1.8669 0.5743 N.4 1 UNK 0.2268 5 C -1.3544 0.1880 0.2043 C.3 1 UNK 0.1002 6 C1 0.0664 0.4488 0.7285 C.3 1 UNK 0.0421 7 C2 -1.5255 0.5514 -1.2654 C.3 1 UNK -0.0333 8 C3 1.1216 -0.3398 -0.0300 C.2 1 UNK 0.0919 9 H -1.6102 -1.4426 1.2878 H 1 UNK 0.2100 10 H1 -0.2805 2.4362 1.0703 H 1 UNK 0.2001 11 H2 0.3988 2.1123 -0.4157 H 1 UNK 0.2001 12 H3 1.3334 2.0387 0.9611 H 1 UNK 0.2001 13 H4 -1.9927 0.8166 0.7894 H 1 UNK 0.0651 14 H5 0.0656 0.1462 1.7548 H 1 UNK 0.0940 15 H6 -0.8920 -0.0706 -1.8627 H 1 UNK 0.0257 16 H7 -1.2594 1.5773 -1.4125 H 1 UNK 0.0257 17 H8 -2.5453 0.4027 -1.5532 H 1 UNK 0.0257 @BOND 1 1 5 1 2 2 8 ar 3 3 8 ar 4 4 6 1 5 5 6 1 6 5 7 1 7 6 8 1 8 1 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBD00048 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8639 2.1057 -1.3673 O.co2 1 UNK -0.5479 2 O1 4.2499 1.4582 2.0864 O.2 1 UNK -0.2702 3 O2 5.8603 1.7886 -2.3845 O.co2 1 UNK -0.5479 4 O3 7.4689 -3.5749 -0.9839 O.co2 1 UNK -0.5498 5 O4 8.2061 -2.6225 0.9389 O.co2 1 UNK -0.5498 6 O5 -6.5890 2.3275 0.4909 O.2 1 UNK -0.2651 7 N 4.7078 0.9130 -0.1208 N.am 1 UNK -0.3034 8 N1 -1.6391 0.0022 0.1226 N.pl3 1 UNK -0.3382 9 N2 -4.7597 0.3856 0.6113 N.ar 1 UNK -0.2362 10 N3 -7.6696 -1.2894 -0.8254 N.2 1 UNK -0.1578 11 N4 -5.4931 -2.1638 -0.3085 N.ar 1 UNK -0.1911 12 N5 -8.2238 0.9915 -0.4182 N.am 1 UNK -0.2538 13 N6 -9.7672 -0.5139 -1.3412 N.pl3 1 UNK -0.2898 14 C 6.1315 1.1265 -0.0566 C.3 1 UNK 0.0632 15 C1 6.8998 -0.1291 0.3732 C.3 1 UNK -0.0241 16 C2 6.7887 -1.3355 -0.5679 C.3 1 UNK -0.0112 17 C3 3.8743 1.0998 0.9732 C.2 1 UNK 0.2446 18 C4 2.4338 0.8124 0.7510 C.ar 1 UNK 0.0368 19 C5 6.5722 1.6850 -1.3940 C.2 1 UNK 0.0620 20 C6 -0.2712 0.2734 0.3336 C.ar 1 UNK 0.0275 21 C7 -2.5216 -0.4032 1.1725 C.3 1 UNK 0.0530 22 C8 1.6279 0.4195 1.8196 C.ar 1 UNK -0.0479 23 C9 1.8871 0.9359 -0.5263 C.ar 1 UNK -0.0479 24 C10 0.2754 0.1500 1.6110 C.ar 1 UNK -0.0401 25 C11 0.5345 0.6664 -0.7350 C.ar 1 UNK -0.0401 26 C12 -3.9031 -0.6520 0.6336 C.ar 1 UNK 0.0775 27 C13 7.5540 -2.5519 -0.0934 C.2 1 UNK 0.0418 28 C14 -5.9855 0.1140 0.1195 C.ar 1 UNK 0.2209 29 C15 -6.3680 -1.1359 -0.3393 C.ar 1 UNK 0.3371 30 C16 -4.2629 -1.9028 0.1822 C.ar 1 UNK 0.0569 31 C17 -6.9554 1.2310 0.0796 C.2 1 UNK 0.2882 32 C18 -8.5271 -0.2112 -0.8368 C.2 1 UNK 0.3521 33 H 4.3109 0.6233 -0.9739 H 1 UNK 0.1496 34 H1 -2.0025 0.0961 -0.7876 H 1 UNK 0.1465 35 H2 -7.9725 -2.1650 -1.1584 H 1 UNK 0.4581 36 H3 -8.8894 1.7159 -0.4571 H 1 UNK 0.1760 37 H4 -9.9640 -1.4285 -1.6479 H 1 UNK 0.1493 38 H5 -10.4599 0.1835 -1.3963 H 1 UNK 0.1493 39 H6 6.3638 1.8355 0.7103 H 1 UNK 0.0560 40 H7 6.5318 -0.4266 1.3329 H 1 UNK 0.0290 41 H8 7.9334 0.1476 0.3696 H 1 UNK 0.0290 42 H9 7.1679 -1.0512 -1.5272 H 1 UNK 0.0325 43 H10 5.7552 -1.6107 -0.6016 H 1 UNK 0.0325 44 H11 -2.5661 0.3684 1.9125 H 1 UNK 0.0527 45 H12 -2.1510 -1.3089 1.6052 H 1 UNK 0.0527 46 H13 2.0324 0.3282 2.7646 H 1 UNK 0.0626 47 H14 2.4833 1.2266 -1.3169 H 1 UNK 0.0626 48 H15 -0.3208 -0.1407 2.4016 H 1 UNK 0.0636 49 H16 0.1299 0.7578 -1.6800 H 1 UNK 0.0636 50 H17 -3.5689 -2.6656 0.2204 H 1 UNK 0.0850 @BOND 1 1 19 ar 2 2 17 2 3 3 19 ar 4 4 27 ar 5 5 27 ar 6 6 31 2 7 7 14 1 8 7 17 am 9 8 20 1 10 8 21 1 11 9 26 ar 12 9 28 ar 13 10 29 1 14 10 32 2 15 11 29 ar 16 11 30 ar 17 12 31 am 18 12 32 1 19 13 32 1 20 14 15 1 21 14 19 1 22 15 16 1 23 16 27 1 24 17 18 1 25 18 22 ar 26 18 23 ar 27 20 24 ar 28 20 25 ar 29 21 26 1 30 22 24 ar 31 23 25 ar 32 26 30 ar 33 28 29 ar 34 28 31 1 35 7 33 1 36 8 34 1 37 10 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 52 30 50 1 @MOLECULE FDBD00049 51 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6409 1.1211 -2.5384 O.co2 1 UNK -0.5498 2 O1 4.4305 0.6005 -0.4663 O.co2 1 UNK -0.5498 3 C 2.3944 -1.4274 -0.2127 C.3 1 UNK -0.0445 4 C1 1.5601 -2.7117 -0.2955 C.3 1 UNK -0.0344 5 C2 2.8673 -0.8862 -1.5614 C.3 1 UNK -0.0129 6 C3 1.1570 -3.2337 1.0524 C.2 1 UNK -0.0876 7 C4 -1.0564 -2.0521 1.0336 C.3 1 UNK -0.0165 8 C5 -0.0102 -2.9383 1.6432 C.2 1 UNK -0.0842 9 C6 -2.0260 -2.8510 0.2126 C.2 1 UNK -0.0839 10 C7 -2.5056 -0.9685 -1.3680 C.3 1 UNK -0.0165 11 C8 3.7293 0.3409 -1.4338 C.2 1 UNK 0.0418 12 C9 -2.6740 -2.3704 -0.8592 C.2 1 UNK -0.0839 13 C10 -3.0594 1.6359 0.0267 C.3 1 UNK -0.0165 14 C11 -3.8219 -0.2516 -1.4327 C.2 1 UNK -0.0839 15 C12 0.0677 1.9394 -0.3776 C.3 1 UNK -0.0165 16 C13 -4.0711 0.9109 -0.8110 C.2 1 UNK -0.0839 17 C14 -2.3405 2.6864 -0.7684 C.2 1 UNK -0.0839 18 C15 -1.0149 2.8169 -0.9363 C.2 1 UNK -0.0839 19 C16 0.9373 2.6904 0.5882 C.2 1 UNK -0.0842 20 C17 0.2410 1.3063 2.5594 C.3 1 UNK -0.0376 21 C18 1.0138 2.4072 1.8970 C.2 1 UNK -0.0879 22 C19 0.5406 1.2350 4.0483 C.3 1 UNK -0.0618 23 H 3.2574 -1.6284 0.3871 H 1 UNK 0.0272 24 H1 1.7559 -0.6783 0.2069 H 1 UNK 0.0272 25 H2 2.1373 -3.4623 -0.7937 H 1 UNK 0.0307 26 H3 0.6635 -2.4784 -0.8309 H 1 UNK 0.0307 27 H4 2.0083 -0.6397 -2.1499 H 1 UNK 0.0325 28 H5 3.4616 -1.6481 -2.0211 H 1 UNK 0.0325 29 H6 1.8136 -3.8537 1.5519 H 1 UNK 0.0569 30 H7 -0.5796 -1.3285 0.4060 H 1 UNK 0.0350 31 H8 -1.5947 -1.5682 1.8216 H 1 UNK 0.0350 32 H9 -0.2001 -3.3448 2.5726 H 1 UNK 0.0572 33 H10 -2.2050 -3.8290 0.4892 H 1 UNK 0.0572 34 H11 -2.0783 -1.0023 -2.3484 H 1 UNK 0.0350 35 H12 -1.8647 -0.4389 -0.6944 H 1 UNK 0.0350 36 H13 -3.3224 -2.9977 -1.3603 H 1 UNK 0.0572 37 H14 -2.3452 0.9308 0.3976 H 1 UNK 0.0350 38 H15 -3.5728 2.1169 0.8329 H 1 UNK 0.0350 39 H16 -4.5802 -0.6777 -1.9880 H 1 UNK 0.0572 40 H17 0.6729 1.5779 -1.1825 H 1 UNK 0.0350 41 H18 -0.3931 1.1275 0.1452 H 1 UNK 0.0350 42 H19 -5.0090 1.3288 -0.9146 H 1 UNK 0.0572 43 H20 -2.9325 3.3882 -1.2396 H 1 UNK 0.0572 44 H21 -0.7043 3.6120 -1.5162 H 1 UNK 0.0572 45 H22 1.5088 3.4689 0.2245 H 1 UNK 0.0572 46 H23 0.5057 0.3739 2.1062 H 1 UNK 0.0305 47 H24 -0.8028 1.5064 2.4356 H 1 UNK 0.0305 48 H25 1.6413 2.9806 2.4823 H 1 UNK 0.0569 49 H26 1.5817 1.0352 4.1934 H 1 UNK 0.0233 50 H27 -0.0381 0.4517 4.4915 H 1 UNK 0.0233 51 H28 0.2890 2.1680 4.5078 H 1 UNK 0.0233 @BOND 1 1 11 ar 2 2 11 ar 3 3 4 1 4 3 5 1 5 4 6 1 6 5 11 1 7 6 8 2 8 7 8 1 9 7 9 1 10 9 12 2 11 10 12 1 12 10 14 1 13 13 16 1 14 13 17 1 15 14 16 2 16 15 18 1 17 15 19 1 18 17 18 2 19 19 21 2 20 20 21 1 21 20 22 1 22 3 23 1 23 3 24 1 24 4 25 1 25 4 26 1 26 5 27 1 27 5 28 1 28 6 29 1 29 7 30 1 30 7 31 1 31 8 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 12 36 1 36 13 37 1 37 13 38 1 38 14 39 1 39 15 40 1 40 15 41 1 41 16 42 1 42 17 43 1 43 18 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 21 48 1 48 22 49 1 49 22 50 1 50 22 51 1 @MOLECULE FDBD00050 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4573 -1.0438 0.2682 O.co2 1 UNK -0.5442 2 O1 1.2492 1.1165 -0.4047 O.co2 1 UNK -0.5442 3 N -1.4105 1.1507 0.1821 N.4 1 UNK 0.2247 4 C -0.7085 -0.1136 0.3937 C.3 1 UNK 0.0131 5 C1 -1.3345 -1.2000 -0.4702 C.3 1 UNK -0.0162 6 C2 0.7470 0.0903 0.0308 C.2 1 UNK 0.0891 7 H -2.3956 1.0367 0.4209 H 1 UNK 0.2000 8 H1 -1.3275 1.4260 -0.7965 H 1 UNK 0.2000 9 H2 -0.9983 1.8717 0.7743 H 1 UNK 0.2000 10 H3 -0.7837 -0.4210 1.4158 H 1 UNK 0.0912 11 H4 -1.2723 -0.9167 -1.5001 H 1 UNK 0.0288 12 H5 -2.3611 -1.3261 -0.1963 H 1 UNK 0.0288 13 H6 -0.8100 -2.1206 -0.3212 H 1 UNK 0.0288 @BOND 1 1 6 ar 2 2 6 ar 3 3 4 1 4 4 5 1 5 4 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBD00051 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5450 -1.4733 -0.2634 O.co2 1 UNK -0.5442 2 O1 -1.7308 0.3763 1.0301 O.co2 1 UNK -0.5442 3 N -0.2561 1.7673 -0.8569 N.4 1 UNK 0.2251 4 C 1.3804 0.0130 -0.2307 C.3 1 UNK 0.0018 5 C1 -0.0464 0.3243 -0.7445 C.3 1 UNK 0.0183 6 C2 1.7318 -1.4774 -0.1626 C.3 1 UNK -0.0572 7 C3 1.6518 0.6838 1.1200 C.3 1 UNK -0.0572 8 C4 -1.1858 -0.2139 0.1080 C.2 1 UNK 0.0896 9 H 0.4874 2.1758 -1.4232 H 1 UNK 0.2001 10 H1 -0.2443 2.1861 0.0731 H 1 UNK 0.2001 11 H2 -1.1577 1.9464 -1.2990 H 1 UNK 0.2001 12 H3 2.0259 0.4308 -0.9748 H 1 UNK 0.0354 13 H4 -0.0804 -0.1762 -1.6896 H 1 UNK 0.0917 14 H5 1.1157 -1.9560 0.5697 H 1 UNK 0.0234 15 H6 2.7607 -1.5892 0.1089 H 1 UNK 0.0234 16 H7 1.5643 -1.9274 -1.1188 H 1 UNK 0.0234 17 H8 1.0055 0.2647 1.8626 H 1 UNK 0.0234 18 H9 1.4683 1.7349 1.0395 H 1 UNK 0.0234 19 H10 2.6712 0.5202 1.4010 H 1 UNK 0.0234 @BOND 1 1 8 ar 2 2 8 ar 3 3 5 1 4 4 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 3 9 1 9 3 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBD00052 51 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.2309 1.0896 1.4385 O.3 1 UNK -0.3910 2 C -4.5065 -0.7529 0.5327 C.3 1 UNK -0.0099 3 C1 -5.8652 -0.0058 0.4386 C.3 1 UNK -0.0436 4 C2 -5.7242 1.4800 0.7163 C.3 1 UNK -0.0486 5 C3 -3.3782 0.0258 -0.1836 C.2 1 UNK -0.0427 6 C4 -4.7844 2.1131 -0.2986 C.3 1 UNK -0.0314 7 C5 -3.5265 1.3155 -0.5783 C.2 1 UNK -0.0689 8 C6 -4.7424 -2.1475 -0.0974 C.3 1 UNK -0.0558 9 C7 -4.1392 -0.9426 2.0223 C.3 1 UNK -0.0558 10 C8 -2.1389 -0.7068 -0.3844 C.2 1 UNK -0.0579 11 C9 -2.5008 2.1331 -1.3291 C.3 1 UNK -0.0432 12 C10 -0.9258 -0.1585 -0.2117 C.2 1 UNK -0.0586 13 C11 0.3701 -0.8224 -0.3918 C.2 1 UNK -0.0504 14 C12 0.3489 -2.2702 -0.8147 C.3 1 UNK -0.0397 15 C13 1.4922 -0.1038 -0.1705 C.2 1 UNK -0.0588 16 C14 2.8689 -0.5477 -0.2866 C.2 1 UNK -0.0613 17 C15 3.9131 0.2624 -0.0392 C.2 1 UNK -0.0591 18 C16 5.3345 -0.0870 -0.1274 C.2 1 UNK -0.0522 19 C17 5.6815 -1.4939 -0.5391 C.3 1 UNK -0.0399 20 C18 6.2495 0.8629 0.1595 C.2 1 UNK -0.0560 21 C19 7.7425 0.7566 0.1444 C.3 1 UNK 0.0629 22 H 9.1987 1.0254 1.4452 H 1 UNK 0.2098 23 H1 -6.5403 -0.4273 1.1538 H 1 UNK 0.0274 24 H2 -6.2337 -0.1195 -0.5595 H 1 UNK 0.0274 25 H3 -5.3290 1.6204 1.7007 H 1 UNK 0.0269 26 H4 -6.6856 1.9437 0.6412 H 1 UNK 0.0269 27 H5 -4.4945 3.0749 0.0699 H 1 UNK 0.0310 28 H6 -5.3236 2.1618 -1.2215 H 1 UNK 0.0310 29 H7 -4.9980 -2.0336 -1.1302 H 1 UNK 0.0238 30 H8 -5.5418 -2.6401 0.4157 H 1 UNK 0.0238 31 H9 -3.8504 -2.7325 -0.0131 H 1 UNK 0.0238 32 H10 -3.9727 0.0134 2.4731 H 1 UNK 0.0238 33 H11 -3.2497 -1.5324 2.0980 H 1 UNK 0.0238 34 H12 -4.9410 -1.4401 2.5268 H 1 UNK 0.0238 35 H13 -2.1943 -1.6959 -0.6736 H 1 UNK 0.0621 36 H14 -1.6302 1.5369 -1.5069 H 1 UNK 0.0275 37 H15 -2.2332 2.9906 -0.7477 H 1 UNK 0.0275 38 H16 -2.9128 2.4506 -2.2642 H 1 UNK 0.0275 39 H17 -0.9023 0.8319 0.0775 H 1 UNK 0.0620 40 H18 -0.6648 -2.5961 -0.9202 H 1 UNK 0.0278 41 H19 0.8396 -2.8656 -0.0733 H 1 UNK 0.0278 42 H20 0.8568 -2.3759 -1.7505 H 1 UNK 0.0278 43 H21 1.3540 0.8782 0.1153 H 1 UNK 0.0620 44 H22 3.0536 -1.5227 -0.5700 H 1 UNK 0.0618 45 H23 3.6912 1.2303 0.2419 H 1 UNK 0.0620 46 H24 4.7820 -2.0478 -0.7093 H 1 UNK 0.0277 47 H25 6.2480 -1.9634 0.2378 H 1 UNK 0.0277 48 H26 6.2610 -1.4697 -1.4383 H 1 UNK 0.0277 49 H27 5.8692 1.7850 0.4245 H 1 UNK 0.0597 50 H28 8.0308 -0.2434 -0.1041 H 1 UNK 0.0601 51 H29 8.1507 1.4246 -0.5851 H 1 UNK 0.0601 @BOND 1 1 21 1 2 2 3 1 3 2 5 1 4 2 8 1 5 2 9 1 6 3 4 1 7 4 6 1 8 5 7 2 9 5 10 1 10 6 7 1 11 7 11 1 12 10 12 2 13 12 13 1 14 13 14 1 15 13 15 2 16 15 16 1 17 16 17 2 18 17 18 1 19 18 19 1 20 18 20 2 21 20 21 1 22 1 22 1 23 3 23 1 24 3 24 1 25 4 25 1 26 4 26 1 27 6 27 1 28 6 28 1 29 8 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 11 38 1 39 12 39 1 40 14 40 1 41 14 41 1 42 14 42 1 43 15 43 1 44 16 44 1 45 17 45 1 46 19 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 21 50 1 51 21 51 1 @MOLECULE FDBD00053 81 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7439 -1.3977 -0.1232 O.3 1 UNK -0.4854 2 O1 5.3183 1.4276 -1.3890 O.3 1 UNK -0.5062 3 C 0.7693 -2.3982 0.9123 C.3 1 UNK 0.1082 4 C1 -0.6874 -2.5672 1.3684 C.3 1 UNK -0.0132 5 C2 1.6165 -1.9523 2.1151 C.3 1 UNK -0.0091 6 C3 -1.6525 -2.5615 0.1814 C.3 1 UNK -0.0492 7 C4 -4.1405 -2.6928 -0.4929 C.3 1 UNK -0.0439 8 C5 -3.0989 -2.7639 0.6462 C.3 1 UNK -0.0503 9 C6 3.0429 -1.6226 1.6984 C.3 1 UNK -0.0202 10 C7 -4.1332 -1.3155 -1.1902 C.3 1 UNK -0.0505 11 C8 1.2487 -3.7271 0.3089 C.3 1 UNK -0.0249 12 C9 3.0372 -0.7796 0.4579 C.ar 1 UNK 0.0011 13 C10 -4.4179 -0.1428 -0.2451 C.3 1 UNK -0.0526 14 C11 1.9105 -0.7238 -0.3710 C.ar 1 UNK 0.1281 15 C12 -4.4293 1.2220 -0.9482 C.3 1 UNK -0.0505 16 C13 -4.6441 2.4603 -0.0469 C.3 1 UNK -0.0439 17 C14 -3.8732 -3.8345 -1.4808 C.3 1 UNK -0.0624 18 C15 -3.6255 2.5062 1.1114 C.3 1 UNK -0.0505 19 C16 4.1850 -0.0589 0.1006 C.ar 1 UNK -0.0021 20 C17 1.9230 0.0704 -1.5212 C.ar 1 UNK -0.0021 21 C18 -2.1483 2.5701 0.7012 C.3 1 UNK -0.0526 22 C19 3.0658 0.7930 -1.8615 C.ar 1 UNK -0.0024 23 C20 -4.5670 3.7209 -0.9179 C.3 1 UNK -0.0624 24 C21 4.1977 0.7256 -1.0529 C.ar 1 UNK 0.1234 25 C22 -1.1393 2.5588 1.8561 C.3 1 UNK -0.0507 26 C23 0.3455 2.5408 1.4458 C.3 1 UNK -0.0467 27 C24 5.4159 -0.1114 0.9522 C.3 1 UNK -0.0359 28 C25 0.7053 0.1538 -2.3883 C.3 1 UNK -0.0359 29 C26 3.0817 1.6448 -3.0909 C.3 1 UNK -0.0359 30 C27 1.2834 2.4710 2.6512 C.3 1 UNK -0.0627 31 C28 0.6667 3.7844 0.6131 C.3 1 UNK -0.0627 32 H 6.0800 1.3825 -0.8452 H 1 UNK 0.2922 33 H1 -0.9411 -1.7623 2.0262 H 1 UNK 0.0304 34 H2 -0.7751 -3.5098 1.8670 H 1 UNK 0.0304 35 H3 1.6384 -2.7416 2.8371 H 1 UNK 0.0307 36 H4 1.1746 -1.0704 2.5297 H 1 UNK 0.0307 37 H5 -1.3869 -3.3521 -0.4889 H 1 UNK 0.0267 38 H6 -1.5825 -1.6133 -0.3094 H 1 UNK 0.0267 39 H7 -5.1209 -2.8095 -0.0806 H 1 UNK 0.0298 40 H8 -3.3315 -2.0041 1.3628 H 1 UNK 0.0268 41 H9 -3.1569 -3.7499 1.0578 H 1 UNK 0.0268 42 H10 3.5741 -2.5313 1.5060 H 1 UNK 0.0316 43 H11 3.5211 -1.0805 2.4873 H 1 UNK 0.0316 44 H12 -4.8806 -1.3209 -1.9559 H 1 UNK 0.0268 45 H13 -3.1480 -1.1690 -1.5811 H 1 UNK 0.0268 46 H14 0.6254 -3.9874 -0.5210 H 1 UNK 0.0268 47 H15 1.1941 -4.4960 1.0510 H 1 UNK 0.0268 48 H16 2.2604 -3.6235 -0.0236 H 1 UNK 0.0268 49 H17 -3.6623 -0.1272 0.5123 H 1 UNK 0.0265 50 H18 -5.3962 -0.2959 0.1604 H 1 UNK 0.0265 51 H19 -5.2157 1.2075 -1.6736 H 1 UNK 0.0268 52 H20 -3.4481 1.3373 -1.3590 H 1 UNK 0.0268 53 H21 -5.6107 2.4025 0.4083 H 1 UNK 0.0298 54 H22 -2.8938 -3.7239 -1.8972 H 1 UNK 0.0232 55 H23 -4.5999 -3.8045 -2.2656 H 1 UNK 0.0232 56 H24 -3.9395 -4.7718 -0.9690 H 1 UNK 0.0232 57 H25 -3.7635 1.6265 1.7046 H 1 UNK 0.0268 58 H26 -3.8212 3.4193 1.6337 H 1 UNK 0.0268 59 H27 -2.0001 3.4711 0.1433 H 1 UNK 0.0265 60 H28 -1.9613 1.6784 0.1401 H 1 UNK 0.0265 61 H29 -3.6010 3.7806 -1.3741 H 1 UNK 0.0232 62 H30 -4.7278 4.5857 -0.3087 H 1 UNK 0.0232 63 H31 -5.3184 3.6755 -1.6783 H 1 UNK 0.0232 64 H32 -1.3273 1.6877 2.4484 H 1 UNK 0.0268 65 H33 -1.2858 3.4799 2.3804 H 1 UNK 0.0268 66 H34 0.5052 1.6562 0.8654 H 1 UNK 0.0295 67 H35 5.2420 -0.7521 1.7914 H 1 UNK 0.0279 68 H36 5.6526 0.8731 1.2981 H 1 UNK 0.0279 69 H37 6.2326 -0.4928 0.3756 H 1 UNK 0.0279 70 H38 -0.0681 -0.4607 -1.9771 H 1 UNK 0.0279 71 H39 0.9453 -0.1866 -3.3739 H 1 UNK 0.0279 72 H40 0.3685 1.1684 -2.4336 H 1 UNK 0.0279 73 H41 2.1350 1.5759 -3.5848 H 1 UNK 0.0279 74 H42 3.8534 1.3055 -3.7499 H 1 UNK 0.0279 75 H43 3.2680 2.6623 -2.8174 H 1 UNK 0.0279 76 H44 1.1510 3.3429 3.2571 H 1 UNK 0.0232 77 H45 2.2971 2.4229 2.3121 H 1 UNK 0.0232 78 H46 1.0585 1.5983 3.2280 H 1 UNK 0.0232 79 H47 0.5032 4.6613 1.2040 H 1 UNK 0.0232 80 H48 0.0318 3.8110 -0.2478 H 1 UNK 0.0232 81 H49 1.6896 3.7502 0.3010 H 1 UNK 0.0232 @BOND 1 1 3 1 2 1 14 1 3 2 24 1 4 3 4 1 5 3 5 1 6 3 11 1 7 4 6 1 8 5 9 1 9 6 8 1 10 7 8 1 11 7 10 1 12 7 17 1 13 9 12 1 14 10 13 1 15 12 14 ar 16 12 19 ar 17 13 15 1 18 14 20 ar 19 15 16 1 20 16 18 1 21 16 23 1 22 18 21 1 23 19 24 ar 24 19 27 1 25 20 22 ar 26 20 28 1 27 21 25 1 28 22 24 ar 29 22 29 1 30 25 26 1 31 26 30 1 32 26 31 1 33 2 32 1 34 4 33 1 35 4 34 1 36 5 35 1 37 5 36 1 38 6 37 1 39 6 38 1 40 7 39 1 41 8 40 1 42 8 41 1 43 9 42 1 44 9 43 1 45 10 44 1 46 10 45 1 47 11 46 1 48 11 47 1 49 11 48 1 50 13 49 1 51 13 50 1 52 15 51 1 53 15 52 1 54 16 53 1 55 17 54 1 56 17 55 1 57 17 56 1 58 18 57 1 59 18 58 1 60 21 59 1 61 21 60 1 62 23 61 1 63 23 62 1 64 23 63 1 65 25 64 1 66 25 65 1 67 26 66 1 68 27 67 1 69 27 68 1 70 27 69 1 71 28 70 1 72 28 71 1 73 28 72 1 74 29 73 1 75 29 74 1 76 29 75 1 77 30 76 1 78 30 77 1 79 30 78 1 80 31 79 1 81 31 80 1 82 31 81 1 @MOLECULE FDBD00054 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6380 1.8421 -0.5091 O.3 1 UNK -0.5046 2 O1 -1.3948 2.4034 0.9095 O.3 1 UNK -0.3903 3 O2 -2.9071 -1.2315 -0.9397 O.3 1 UNK -0.3904 4 N 1.3042 -1.6957 0.3140 N.ar 1 UNK -0.2562 5 C -0.3260 0.5362 -0.1042 C.ar 1 UNK 0.0278 6 C1 -0.8938 -0.6945 0.2066 C.ar 1 UNK 0.0047 7 C2 1.0558 0.6523 -0.2061 C.ar 1 UNK 0.1434 8 C3 1.8197 -0.4833 0.0102 C.ar 1 UNK 0.0798 9 C4 -1.1950 1.7320 -0.3271 C.3 1 UNK 0.0731 10 C5 -2.3670 -0.8770 0.3281 C.3 1 UNK 0.0711 11 C6 -0.0427 -1.7698 0.4044 C.ar 1 UNK 0.0338 12 C7 3.3087 -0.4142 -0.0865 C.3 1 UNK -0.0188 13 H 1.1068 2.6006 -0.6524 H 1 UNK 0.2922 14 H1 -1.9585 3.1801 0.7683 H 1 UNK 0.2098 15 H2 -3.8665 -1.3504 -0.8606 H 1 UNK 0.2098 16 H3 -0.7209 2.3942 -1.0210 H 1 UNK 0.0608 17 H4 -2.1391 1.4207 -0.7230 H 1 UNK 0.0608 18 H5 -2.5731 -1.6546 1.0336 H 1 UNK 0.0608 19 H6 -2.8131 0.0360 0.6632 H 1 UNK 0.0608 20 H7 -0.4629 -2.6838 0.6350 H 1 UNK 0.0833 21 H8 3.7241 -1.3804 0.1103 H 1 UNK 0.0294 22 H9 3.6806 0.2868 0.6312 H 1 UNK 0.0294 23 H10 3.5880 -0.0995 -1.0703 H 1 UNK 0.0294 @BOND 1 1 7 1 2 2 9 1 3 3 10 1 4 4 8 ar 5 4 11 ar 6 5 6 ar 7 5 7 ar 8 5 9 1 9 6 10 1 10 6 11 ar 11 7 8 ar 12 8 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD00055 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5870 -1.3583 -0.3603 S.3 1 UNK -0.0897 2 S1 4.6243 -1.1509 -0.4692 S.3 1 UNK -0.0928 3 O -5.1580 -0.8719 0.3044 O.co2 1 UNK -0.5498 4 O1 -4.3517 0.9806 -0.7326 O.co2 1 UNK -0.5498 5 C 2.2370 0.2515 0.4116 C.3 1 UNK 0.0162 6 C1 0.8858 0.7830 -0.0416 C.3 1 UNK -0.0403 7 C2 3.3868 1.1796 0.0124 C.3 1 UNK -0.0305 8 C3 -0.2865 -0.1268 0.3328 C.3 1 UNK -0.0517 9 C4 -1.6758 0.3883 -0.0538 C.3 1 UNK -0.0479 10 C5 4.7201 0.4924 0.2825 C.3 1 UNK 0.0050 11 C6 -2.8114 -0.5299 0.3968 C.3 1 UNK -0.0132 12 C7 -4.1579 -0.0374 -0.0830 C.2 1 UNK 0.0417 13 H 2.1771 0.1746 1.4772 H 1 UNK 0.0421 14 H1 0.9042 0.8906 -1.1060 H 1 UNK 0.0276 15 H2 0.7315 1.7161 0.4587 H 1 UNK 0.0276 16 H3 3.3299 2.0823 0.5840 H 1 UNK 0.0284 17 H4 3.3113 1.4086 -1.0301 H 1 UNK 0.0284 18 H5 -0.2702 -0.2643 1.3938 H 1 UNK 0.0266 19 H6 -0.1446 -1.0297 -0.2236 H 1 UNK 0.0266 20 H7 -1.7182 0.4824 -1.1188 H 1 UNK 0.0269 21 H8 -1.8135 1.3268 0.4414 H 1 UNK 0.0269 22 H9 5.5187 1.0525 -0.1573 H 1 UNK 0.0385 23 H10 4.9100 0.4231 1.3332 H 1 UNK 0.0385 24 H11 -2.8191 -0.5717 1.4660 H 1 UNK 0.0325 25 H12 -2.6425 -1.4984 -0.0255 H 1 UNK 0.0325 @BOND 1 1 2 1 2 1 5 1 3 2 10 1 4 3 12 ar 5 4 12 ar 6 5 6 1 7 5 7 1 8 6 8 1 9 7 10 1 10 8 9 1 11 9 11 1 12 11 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBD00056 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7318 1.0709 -1.2228 O.co2 1 UNK -0.5442 2 O1 2.2594 0.4785 0.9014 O.co2 1 UNK -0.5442 3 N 0.6284 -1.6112 0.9265 N.4 1 UNK 0.2251 4 C -0.8499 -0.1966 -0.5113 C.3 1 UNK 0.0043 5 C1 0.5599 -0.8012 -0.2932 C.3 1 UNK 0.0186 6 C2 -1.3284 0.7162 0.6425 C.3 1 UNK -0.0478 7 C3 -1.8909 -1.2949 -0.7794 C.3 1 UNK -0.0569 8 C4 -2.7052 1.3375 0.4485 C.3 1 UNK -0.0648 9 C5 1.5949 0.3007 -0.1121 C.2 1 UNK 0.0896 10 H -0.0470 -2.3732 0.8670 H 1 UNK 0.2001 11 H1 0.4123 -1.0277 1.7347 H 1 UNK 0.2001 12 H2 1.5676 -1.9964 1.0266 H 1 UNK 0.2001 13 H3 -0.7568 0.4279 -1.3751 H 1 UNK 0.0357 14 H4 0.7556 -1.4002 -1.1579 H 1 UNK 0.0917 15 H5 -0.6194 1.5100 0.7526 H 1 UNK 0.0267 16 H6 -1.4044 0.0888 1.5059 H 1 UNK 0.0267 17 H7 -1.9825 -1.9182 0.0854 H 1 UNK 0.0234 18 H8 -1.5780 -1.8868 -1.6141 H 1 UNK 0.0234 19 H9 -2.8369 -0.8444 -0.9962 H 1 UNK 0.0234 20 H10 -2.6893 1.9798 -0.4071 H 1 UNK 0.0230 21 H11 -2.9654 1.9063 1.3167 H 1 UNK 0.0230 22 H12 -3.4283 0.5630 0.2997 H 1 UNK 0.0230 @BOND 1 1 9 ar 2 2 9 ar 3 3 5 1 4 4 5 1 5 4 6 1 6 4 7 1 7 5 9 1 8 6 8 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBD00057 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8337 2.9115 -0.4575 O.3 1 UNK -0.4666 2 O1 2.1213 -0.0281 -1.6083 O.2 1 UNK -0.2696 3 O2 -0.9281 2.0358 1.4665 O.2 1 UNK -0.2487 4 O3 5.6253 0.4131 -0.4127 O.co2 1 UNK -0.5496 5 O4 4.1389 0.9708 1.2123 O.co2 1 UNK -0.5496 6 N 0.5352 0.1671 0.0723 N.am 1 UNK -0.2974 7 N1 1.9540 -2.5588 0.2571 N.4 1 UNK 0.2276 8 C -0.3657 1.0282 -0.6567 C.3 1 UNK 0.1245 9 C1 -1.3701 0.2130 -1.4846 C.3 1 UNK 0.0012 10 C2 2.4857 -1.2131 0.4761 C.3 1 UNK 0.0583 11 C3 -2.3150 -0.6407 -0.6694 C.ar 1 UNK -0.0451 12 C4 1.7229 -0.2954 -0.4765 C.2 1 UNK 0.2622 13 C5 -1.0587 2.0398 0.2466 C.2 1 UNK 0.3277 14 C6 3.9887 -1.2164 0.1958 C.3 1 UNK 0.0385 15 C7 -1.9526 -1.9395 -0.3540 C.ar 1 UNK -0.0585 16 C8 -3.5233 -0.1063 -0.2544 C.ar 1 UNK -0.0585 17 C9 -2.8240 -2.7271 0.3982 C.ar 1 UNK -0.0615 18 C10 -4.3947 -0.8940 0.4979 C.ar 1 UNK -0.0615 19 C11 4.5756 0.1586 0.4068 C.2 1 UNK 0.0476 20 C12 -4.0450 -2.2044 0.8242 C.ar 1 UNK -0.0617 21 C13 -2.5367 3.8858 0.3204 C.3 1 UNK 0.0817 22 H 0.2989 -0.1010 0.9897 H 1 UNK 0.1497 23 H1 0.9510 -2.5625 0.4428 H 1 UNK 0.2002 24 H2 2.4185 -3.2143 0.8855 H 1 UNK 0.2002 25 H3 2.1219 -2.8375 -0.7096 H 1 UNK 0.2002 26 H4 0.2288 1.5957 -1.3418 H 1 UNK 0.0618 27 H5 -0.8189 -0.4306 -2.1379 H 1 UNK 0.0337 28 H6 -1.9777 0.9223 -2.0067 H 1 UNK 0.0337 29 H7 2.3592 -0.8754 1.4835 H 1 UNK 0.0952 30 H8 4.1561 -1.5178 -0.8171 H 1 UNK 0.0385 31 H9 4.4622 -1.8990 0.8702 H 1 UNK 0.0385 32 H10 -1.0477 -2.3205 -0.6720 H 1 UNK 0.0620 33 H11 -3.7762 0.8639 -0.4990 H 1 UNK 0.0620 34 H12 -2.5654 -3.6966 0.6396 H 1 UNK 0.0618 35 H13 -5.2981 -0.5073 0.8131 H 1 UNK 0.0618 36 H14 -4.6897 -2.7871 1.3808 H 1 UNK 0.0618 37 H15 -3.1101 4.5142 -0.3286 H 1 UNK 0.0661 38 H16 -1.8344 4.4818 0.8649 H 1 UNK 0.0661 39 H17 -3.1911 3.3898 1.0064 H 1 UNK 0.0661 @BOND 1 1 13 1 2 1 21 1 3 2 12 2 4 3 13 2 5 4 19 ar 6 5 19 ar 7 6 8 1 8 6 12 am 9 7 10 1 10 8 9 1 11 8 13 1 12 9 11 1 13 10 12 1 14 10 14 1 15 11 15 ar 16 11 16 ar 17 14 19 1 18 15 17 ar 19 16 18 ar 20 17 20 ar 21 18 20 ar 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 16 33 1 34 17 34 1 35 18 35 1 36 20 36 1 37 21 37 1 38 21 38 1 39 21 39 1 @MOLECULE FDBD00058 72 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.6365 -0.6900 -2.1167 O.3 1 UNK -0.3915 2 C 1.2287 1.2867 0.2961 C.3 1 UNK -0.0225 3 C1 2.4804 0.4095 0.5543 C.3 1 UNK -0.0325 4 C2 0.2181 0.1800 -0.0951 C.3 1 UNK -0.0139 5 C3 1.9307 -0.8174 1.3117 C.3 1 UNK -0.0489 6 C4 0.4342 -0.9016 0.9680 C.3 1 UNK -0.0457 7 C5 1.3933 2.2852 -0.8742 C.3 1 UNK -0.0465 8 C6 3.6419 1.0789 1.2749 C.3 1 UNK -0.0405 9 C7 -1.1547 0.7401 -0.3611 C.2 1 UNK -0.0659 10 C8 0.8131 2.0650 1.5717 C.3 1 UNK -0.0588 11 C9 0.1749 2.3379 -1.8163 C.3 1 UNK -0.0488 12 C10 -1.1663 2.0457 -1.1304 C.3 1 UNK -0.0312 13 C11 4.8535 0.1405 1.4560 C.3 1 UNK -0.0502 14 C12 4.0843 2.3316 0.5078 C.3 1 UNK -0.0621 15 C13 -2.2980 0.1554 0.0256 C.2 1 UNK -0.0620 16 C14 5.4379 -0.4595 0.1703 C.3 1 UNK -0.0526 17 C15 6.5887 -1.4392 0.4214 C.3 1 UNK -0.0507 18 C16 -3.6009 0.7067 -0.2517 C.2 1 UNK -0.0583 19 C17 7.2217 -1.9863 -0.8730 C.3 1 UNK -0.0467 20 C18 -4.7457 0.1218 0.1352 C.2 1 UNK -0.0423 21 C19 -6.0970 0.7066 -0.2111 C.3 1 UNK -0.0013 22 C20 7.7443 -0.8761 -1.7861 C.3 1 UNK -0.0627 23 C21 6.1975 -2.8353 -1.6310 C.3 1 UNK -0.0627 24 C22 -4.7817 -1.1345 0.8771 C.2 1 UNK -0.0511 25 C23 -7.0565 -0.3335 -0.8012 C.3 1 UNK 0.0595 26 C24 -5.7286 -2.1737 0.3293 C.3 1 UNK -0.0256 27 C25 -7.1213 -1.5944 0.0631 C.3 1 UNK -0.0226 28 C26 -4.0558 -1.3497 1.9856 C.2 1 UNK -0.0952 29 H -6.5936 0.1061 -2.6693 H 1 UNK 0.2098 30 H1 2.9477 0.1638 -0.3764 H 1 UNK 0.0309 31 H2 0.3636 -0.2894 -1.0456 H 1 UNK 0.0351 32 H3 2.0622 -0.6914 2.3661 H 1 UNK 0.0268 33 H4 2.4456 -1.7118 1.0292 H 1 UNK 0.0268 34 H5 0.1903 -1.8678 0.5783 H 1 UNK 0.0271 35 H6 -0.1873 -0.7553 1.8266 H 1 UNK 0.0271 36 H7 2.2508 1.9978 -1.4460 H 1 UNK 0.0271 37 H8 1.4991 3.2589 -0.4433 H 1 UNK 0.0271 38 H9 3.2885 1.3424 2.2499 H 1 UNK 0.0301 39 H10 0.6974 1.3801 2.3856 H 1 UNK 0.0235 40 H11 -0.1139 2.5694 1.3956 H 1 UNK 0.0235 41 H12 1.5691 2.7824 1.8140 H 1 UNK 0.0235 42 H13 0.3193 1.6149 -2.5918 H 1 UNK 0.0268 43 H14 0.1175 3.3398 -2.1875 H 1 UNK 0.0268 44 H15 -1.3842 2.8424 -0.4502 H 1 UNK 0.0310 45 H16 -1.9106 1.9650 -1.8948 H 1 UNK 0.0310 46 H17 4.5493 -0.6690 2.0861 H 1 UNK 0.0268 47 H18 5.6304 0.7491 1.8693 H 1 UNK 0.0268 48 H19 4.4342 2.0501 -0.4634 H 1 UNK 0.0233 49 H20 4.8723 2.8182 1.0436 H 1 UNK 0.0233 50 H21 3.2549 3.0002 0.4081 H 1 UNK 0.0233 51 H22 -2.2424 -0.7332 0.5475 H 1 UNK 0.0617 52 H23 5.8008 0.3395 -0.4419 H 1 UNK 0.0265 53 H24 4.6534 -1.0106 -0.3048 H 1 UNK 0.0265 54 H25 6.2135 -2.2642 0.9902 H 1 UNK 0.0268 55 H26 7.3525 -0.9015 0.9432 H 1 UNK 0.0268 56 H27 -3.6563 1.5953 -0.7736 H 1 UNK 0.0620 57 H28 8.0609 -2.5849 -0.5862 H 1 UNK 0.0295 58 H29 -5.9581 1.4896 -0.9270 H 1 UNK 0.0338 59 H30 -6.5333 1.0725 0.6948 H 1 UNK 0.0338 60 H31 6.9296 -0.2547 -2.0943 H 1 UNK 0.0232 61 H32 8.2069 -1.3109 -2.6474 H 1 UNK 0.0232 62 H33 8.4620 -0.2861 -1.2554 H 1 UNK 0.0232 63 H34 5.3650 -2.2242 -1.9111 H 1 UNK 0.0232 64 H35 5.8594 -3.6322 -1.0021 H 1 UNK 0.0232 65 H36 6.6524 -3.2428 -2.5096 H 1 UNK 0.0232 66 H37 -8.0316 0.1059 -0.8316 H 1 UNK 0.0596 67 H38 -5.8152 -2.9706 1.0381 H 1 UNK 0.0314 68 H39 -5.3327 -2.5254 -0.6005 H 1 UNK 0.0314 69 H40 -7.7118 -2.3303 -0.4416 H 1 UNK 0.0293 70 H41 -7.5572 -1.3306 1.0040 H 1 UNK 0.0293 71 H42 -3.4170 -0.6180 2.3342 H 1 UNK 0.0538 72 H43 -4.1365 -2.2469 2.4892 H 1 UNK 0.0538 @BOND 1 1 25 1 2 2 3 1 3 2 4 1 4 2 7 1 5 2 10 1 6 3 5 1 7 3 8 1 8 4 6 1 9 4 9 1 10 5 6 1 11 7 11 1 12 8 13 1 13 8 14 1 14 9 12 1 15 9 15 2 16 11 12 1 17 13 16 1 18 15 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 19 22 1 23 19 23 1 24 20 21 1 25 20 24 1 26 21 25 1 27 24 26 1 28 24 28 2 29 25 27 1 30 26 27 1 31 1 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 10 39 1 42 10 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 14 50 1 53 15 51 1 54 16 52 1 55 16 53 1 56 17 54 1 57 17 55 1 58 18 56 1 59 19 57 1 60 21 58 1 61 21 59 1 62 22 60 1 63 22 61 1 64 22 62 1 65 23 63 1 66 23 64 1 67 23 65 1 68 25 66 1 69 26 67 1 70 26 68 1 71 27 69 1 72 27 70 1 73 28 71 1 74 28 72 1 @MOLECULE FDBD00059 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3588 2.3003 -0.0014 O.2 1 UNK -0.2870 2 O1 0.0774 -2.8887 0.0000 O.2 1 UNK -0.2872 3 C -0.3588 0.6927 -0.0003 C.ar 1 UNK 0.0327 4 C1 -0.7008 -0.6604 -0.0005 C.ar 1 UNK 0.0325 5 C2 2.1003 0.0500 0.0001 C.2 1 UNK 0.0004 6 C3 1.0574 1.1120 -0.0005 C.2 1 UNK 0.1897 7 C4 0.3489 -1.6942 -0.0006 C.2 1 UNK 0.1871 8 C5 1.7554 -1.2427 0.0002 C.2 1 UNK -0.0078 9 C6 -1.3662 1.6652 0.0005 C.ar 1 UNK -0.0502 10 C7 -2.0471 -1.0435 -0.0003 C.ar 1 UNK -0.0503 11 C8 3.5295 0.4998 0.0015 C.3 1 UNK -0.0359 12 C9 -2.7075 1.2804 0.0009 C.ar 1 UNK -0.0610 13 C10 -3.0473 -0.0711 0.0004 C.ar 1 UNK -0.0610 14 H 2.5031 -1.9540 0.0009 H 1 UNK 0.0660 15 H1 -1.1167 2.6666 0.0008 H 1 UNK 0.0625 16 H2 -2.2995 -2.0442 -0.0007 H 1 UNK 0.0625 17 H3 3.5669 1.5691 0.0011 H 1 UNK 0.0279 18 H4 4.0221 0.1254 -0.8715 H 1 UNK 0.0279 19 H5 4.0202 0.1261 0.8758 H 1 UNK 0.0279 20 H6 -3.4492 1.9980 0.0016 H 1 UNK 0.0618 21 H7 -4.0401 -0.3529 0.0005 H 1 UNK 0.0618 @BOND 1 1 6 2 2 2 7 2 3 3 4 ar 4 3 6 1 5 3 9 ar 6 4 7 1 7 4 10 ar 8 5 6 1 9 5 8 2 10 5 11 1 11 7 8 1 12 9 12 ar 13 10 13 ar 14 12 13 ar 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 11 18 1 20 11 19 1 21 12 20 1 22 13 21 1 @MOLECULE FDBD00060 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.4265 -1.6857 -1.6031 P.3 1 UNK 0.2182 2 P1 3.9689 0.2041 0.0446 P.3 1 UNK 0.2206 3 P2 2.2747 1.3030 2.1955 P.3 1 UNK -0.0068 4 O -1.0178 -1.3778 0.9927 O.3 1 UNK -0.3093 5 O1 -4.3652 -2.3641 0.1309 O.3 1 UNK -0.3803 6 O2 -2.5758 -3.9668 1.4015 O.3 1 UNK -0.3862 7 O3 1.3208 -1.9591 -0.4537 O.3 1 UNK -0.3246 8 O4 3.7219 -1.1490 -0.8007 O.3 1 UNK -0.2702 9 O5 2.8767 -3.1624 -2.0870 O.3 1 UNK -0.4371 10 O6 1.9724 -0.7820 -2.7124 O.2 1 UNK -0.5170 11 O7 2.7556 0.2051 1.1116 O.3 1 UNK -0.3141 12 O8 3.5653 1.3830 -0.9853 O.3 1 UNK -0.4370 13 O9 5.3343 0.3384 0.6516 O.2 1 UNK -0.5169 14 O10 1.7777 2.5340 1.2735 O.3 1 UNK -0.5767 15 O11 0.8978 0.6865 2.7749 O.3 1 UNK -0.5767 16 O12 3.3046 1.6552 3.2283 O.2 1 UNK -0.6374 17 N -2.6388 0.2831 0.4989 N.ar 1 UNK -0.1333 18 N1 -3.6007 2.2916 0.3624 N.ar 1 UNK -0.2989 19 N2 -0.7069 0.6511 -0.9276 N.ar 1 UNK -0.1731 20 N3 -0.6820 2.9223 -1.8204 N.ar 1 UNK -0.2186 21 N4 -2.3836 4.5242 -1.3048 N.pl3 1 UNK -0.3412 22 C -2.9897 -2.1242 -0.0859 C.3 1 UNK 0.1728 23 C1 -2.1230 -3.3336 0.2049 C.3 1 UNK 0.1184 24 C2 -2.4294 -1.1072 0.8967 C.3 1 UNK 0.2980 25 C3 -0.7601 -2.7011 0.4686 C.3 1 UNK 0.1176 26 C4 0.0836 -2.5627 -0.7909 C.3 1 UNK 0.0838 27 C5 -1.8410 1.0320 -0.3205 C.ar 1 UNK 0.3369 28 C6 -3.6828 1.0847 0.8822 C.ar 1 UNK 0.2499 29 C7 -2.4541 2.2726 -0.3915 C.ar 1 UNK 0.1769 30 C8 -1.8319 3.2377 -1.1771 C.ar 1 UNK 0.1499 31 C9 -0.1981 1.6671 -1.6580 C.ar 1 UNK 0.1247 32 H -4.6851 -3.0156 -0.5126 H 1 UNK 0.2103 33 H1 -3.4427 -4.3726 1.2444 H 1 UNK 0.2100 34 H2 -4.2248 3.0427 0.4872 H 1 UNK 0.1712 35 H3 -1.9346 5.1991 -1.8634 H 1 UNK 0.1438 36 H4 -3.2190 4.7503 -0.8356 H 1 UNK 0.1438 37 H5 -2.9552 -1.8154 -1.1098 H 1 UNK 0.0716 38 H6 -2.1273 -4.0658 -0.5754 H 1 UNK 0.0649 39 H7 -2.9425 -1.2114 1.8298 H 1 UNK 0.1445 40 H8 -0.2131 -3.3262 1.1431 H 1 UNK 0.0648 41 H9 0.2597 -3.5301 -1.2128 H 1 UNK 0.0591 42 H10 -0.4315 -1.9560 -1.5061 H 1 UNK 0.0591 43 H11 -4.4452 0.7775 1.5062 H 1 UNK 0.1600 44 H12 0.6787 1.4590 -2.1609 H 1 UNK 0.1050 @BOND 1 1 7 1 2 1 8 1 3 1 9 1 4 1 10 2 5 2 8 1 6 2 11 1 7 2 12 1 8 2 13 2 9 3 11 1 10 3 14 1 11 3 15 1 12 3 16 2 13 4 24 1 14 4 25 1 15 5 22 1 16 6 23 1 17 7 26 1 18 17 24 1 19 17 27 ar 20 17 28 ar 21 18 28 ar 22 18 29 ar 23 19 27 ar 24 19 31 ar 25 20 30 ar 26 20 31 ar 27 21 30 1 28 22 23 1 29 22 24 1 30 23 25 1 31 25 26 1 32 27 29 ar 33 29 30 ar 34 5 32 1 35 6 33 1 36 18 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 28 43 1 46 31 44 1 @MOLECULE FDBD00061 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1617 -0.9509 -0.1119 O.co2 1 UNK -0.5442 2 O1 1.5688 1.2164 -0.4953 O.co2 1 UNK -0.5442 3 N -0.7807 0.9314 0.7770 N.4 1 UNK 0.2333 4 C 0.0834 -0.2476 0.7251 C.3 1 UNK 0.0179 5 C1 -0.7235 -1.3171 -0.0031 C.3 1 UNK 0.0005 6 C2 -1.9888 -0.6106 -0.4752 C.3 1 UNK -0.0071 7 C3 -1.6499 0.8635 -0.3933 C.3 1 UNK -0.0329 8 C4 1.3289 0.1149 -0.0235 C.2 1 UNK 0.0894 9 H -0.2180 1.7816 0.7485 H 1 UNK 0.2020 10 H1 -1.3255 0.9503 1.6391 H 1 UNK 0.2020 11 H2 0.3788 -0.6029 1.6902 H 1 UNK 0.0915 12 H3 -0.9675 -2.1200 0.6608 H 1 UNK 0.0326 13 H4 -0.1770 -1.7453 -0.8173 H 1 UNK 0.0326 14 H5 -2.8144 -0.8454 0.1637 H 1 UNK 0.0319 15 H6 -2.2785 -0.9084 -1.4613 H 1 UNK 0.0319 16 H7 -1.1371 1.1905 -1.2736 H 1 UNK 0.0814 17 H8 -2.5121 1.4926 -0.3174 H 1 UNK 0.0814 @BOND 1 1 8 ar 2 2 8 ar 3 3 4 1 4 3 7 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 1 9 3 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBD00062 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1990 -1.3997 0.0000 N.ar 1 UNK -0.2393 2 N1 -2.0752 0.6499 0.0000 N.ar 1 UNK -0.2274 3 N2 0.0337 1.8594 -0.0001 N.ar 1 UNK -0.1936 4 N3 1.9998 0.4150 0.0000 N.ar 1 UNK -0.2166 5 N4 1.8241 -1.9760 0.0000 N.pl3 1 UNK -0.3396 6 C -0.1359 -0.5421 0.0001 C.ar 1 UNK 0.2326 7 C1 -0.7056 0.7241 0.0001 C.ar 1 UNK 0.2722 8 C2 1.2359 -0.7004 0.0000 C.ar 1 UNK 0.1707 9 C3 -2.3386 -0.6394 0.0000 C.ar 1 UNK 0.2445 10 C4 1.3607 1.6092 0.0000 C.ar 1 UNK 0.1226 11 H -1.1545 -2.3832 -0.0001 H 1 UNK 0.3109 12 H1 -2.7182 1.3954 -0.0001 H 1 UNK 0.3123 13 H2 2.8045 -2.0660 -0.0001 H 1 UNK 0.1438 14 H3 1.2560 -2.7800 0.0001 H 1 UNK 0.1438 15 H4 -3.2929 -1.0322 0.0000 H 1 UNK 0.1582 16 H5 1.9711 2.4413 0.0001 H 1 UNK 0.1049 @BOND 1 1 6 ar 2 1 9 ar 3 2 7 ar 4 2 9 ar 5 3 7 ar 6 3 10 ar 7 4 8 ar 8 4 10 ar 9 5 8 1 10 6 7 ar 11 6 8 ar 12 1 11 1 13 2 12 1 14 5 13 1 15 5 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBD00063 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6999 -1.5909 0.8956 O.co2 1 UNK -0.5442 2 O1 2.0189 -0.9167 -0.8203 O.co2 1 UNK -0.5442 3 O2 -2.1454 -0.6098 -1.0603 O.2 1 UNK -0.2758 4 N 1.7805 1.6834 0.0854 N.4 1 UNK 0.2253 5 N1 -2.1032 0.1565 1.1081 N.am 1 UNK -0.3291 6 C 0.6990 0.7436 0.3906 C.3 1 UNK 0.0244 7 C1 -0.5174 1.0666 -0.4797 C.3 1 UNK 0.0720 8 C2 1.2275 -0.6457 0.0740 C.2 1 UNK 0.0898 9 C3 -1.6597 0.1130 -0.1934 C.2 1 UNK 0.2163 10 H 1.4703 2.6347 0.2835 H 1 UNK 0.2001 11 H1 2.0304 1.6057 -0.9005 H 1 UNK 0.2001 12 H2 2.5938 1.4642 0.6606 H 1 UNK 0.2001 13 H3 -2.8432 -0.4257 1.3957 H 1 UNK 0.1449 14 H4 -1.6806 0.7698 1.7519 H 1 UNK 0.1449 15 H5 0.3964 0.8076 1.4149 H 1 UNK 0.0919 16 H6 -0.2421 0.9832 -1.5103 H 1 UNK 0.0418 17 H7 -0.8408 2.0619 -0.2570 H 1 UNK 0.0418 @BOND 1 1 8 ar 2 2 8 ar 3 3 9 2 4 4 6 1 5 5 9 am 6 6 7 1 7 6 8 1 8 7 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBD00064 65 66 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0725 1.0512 -0.1760 O.3 1 UNK -0.4604 2 O1 6.1393 -0.3040 -0.0677 O.3 1 UNK -0.3876 3 O2 -2.5200 -1.8874 -2.8013 O.3 1 UNK -0.3917 4 O3 2.4487 2.5277 -1.9083 O.2 1 UNK -0.2505 5 O4 -4.3406 1.3492 -0.6493 O.3 1 UNK -0.3913 6 O5 -7.7821 1.3214 0.9787 O.co2 1 UNK -0.5497 7 O6 -5.7691 1.2721 2.0323 O.co2 1 UNK -0.5497 8 C 2.1529 -1.4097 -0.2366 C.3 1 UNK 0.0245 9 C1 0.6468 -1.5435 0.1347 C.3 1 UNK -0.0247 10 C2 2.5105 -0.0733 -0.9351 C.3 1 UNK 0.1127 11 C3 0.3536 -2.9088 0.8248 C.3 1 UNK -0.0219 12 C4 -0.2825 -1.3083 -1.0619 C.3 1 UNK -0.0467 13 C5 3.0401 -1.6582 0.9829 C.2 1 UNK -0.0423 14 C6 4.0224 0.0358 -1.1298 C.3 1 UNK 0.0146 15 C7 4.7713 -0.0095 0.2038 C.3 1 UNK 0.0773 16 C8 1.3676 -3.2024 1.8999 C.2 1 UNK -0.0806 17 C9 -1.7432 -1.2621 -0.6165 C.3 1 UNK -0.0265 18 C10 4.2124 -1.0215 1.1616 C.2 1 UNK -0.0522 19 C11 2.5704 -2.6174 1.9656 C.2 1 UNK -0.0621 20 C12 0.2819 -4.1040 -0.1313 C.3 1 UNK -0.0587 21 C13 -2.7258 -0.9403 -1.7504 C.3 1 UNK 0.0576 22 C14 -4.2122 -0.9594 -1.3607 C.3 1 UNK -0.0004 23 C15 2.3557 2.2767 -0.7135 C.2 1 UNK 0.3102 24 C16 -4.6043 0.0093 -0.2383 C.3 1 UNK 0.0626 25 C17 2.5708 3.2886 0.3992 C.3 1 UNK 0.0534 26 C18 -6.0963 -0.1064 0.0742 C.3 1 UNK 0.0130 27 C19 1.2586 3.9874 0.7839 C.3 1 UNK -0.0432 28 C20 3.6125 4.3016 -0.0672 C.3 1 UNK -0.0523 29 C21 0.1954 3.0092 1.2670 C.3 1 UNK -0.0645 30 C22 -6.5073 0.8861 1.1352 C.2 1 UNK 0.0442 31 H 6.4947 0.3528 -0.6867 H 1 UNK 0.2102 32 H1 -1.5847 -1.8868 -3.0585 H 1 UNK 0.2098 33 H2 -3.3971 1.4451 -0.8531 H 1 UNK 0.2098 34 H3 2.3466 -2.1711 -0.9630 H 1 UNK 0.0388 35 H4 0.4355 -0.7653 0.8380 H 1 UNK 0.0313 36 H5 2.0114 -0.0709 -1.8815 H 1 UNK 0.0741 37 H6 -0.6220 -2.7910 1.2482 H 1 UNK 0.0343 38 H7 -0.1558 -2.1042 -1.7657 H 1 UNK 0.0269 39 H8 -0.0318 -0.3697 -1.5103 H 1 UNK 0.0269 40 H9 4.2427 0.9612 -1.6196 H 1 UNK 0.0329 41 H10 4.3429 -0.7972 -1.7199 H 1 UNK 0.0329 42 H11 4.6616 0.9432 0.6784 H 1 UNK 0.0639 43 H12 1.1214 -3.8929 2.6262 H 1 UNK 0.0575 44 H13 -1.8420 -0.5109 0.1391 H 1 UNK 0.0290 45 H14 -1.9908 -2.2390 -0.2571 H 1 UNK 0.0290 46 H15 4.7600 -1.2423 2.0080 H 1 UNK 0.0600 47 H16 3.1928 -2.8601 2.7522 H 1 UNK 0.0617 48 H17 1.2406 -4.2597 -0.5802 H 1 UNK 0.0235 49 H18 -0.4416 -3.9072 -0.8947 H 1 UNK 0.0235 50 H19 -0.0034 -4.9798 0.4133 H 1 UNK 0.0235 51 H20 -2.5174 0.0674 -2.0436 H 1 UNK 0.0594 52 H21 -4.4587 -1.9511 -1.0435 H 1 UNK 0.0315 53 H22 -4.7514 -0.6425 -2.2289 H 1 UNK 0.0315 54 H23 -4.0331 -0.2384 0.6319 H 1 UNK 0.0598 55 H24 2.9198 2.7844 1.2760 H 1 UNK 0.0410 56 H25 -6.3048 -1.0965 0.4221 H 1 UNK 0.0350 57 H26 -6.6480 0.1021 -0.8186 H 1 UNK 0.0350 58 H27 0.8828 4.5069 -0.0727 H 1 UNK 0.0270 59 H28 1.4722 4.6586 1.5893 H 1 UNK 0.0270 60 H29 3.2565 4.8014 -0.9438 H 1 UNK 0.0238 61 H30 4.5273 3.7944 -0.2925 H 1 UNK 0.0238 62 H31 3.7841 5.0193 0.7077 H 1 UNK 0.0238 63 H32 -0.0407 2.3223 0.4813 H 1 UNK 0.0230 64 H33 -0.6855 3.5488 1.5456 H 1 UNK 0.0230 65 H34 0.5656 2.4694 2.1134 H 1 UNK 0.0230 @BOND 1 1 10 1 2 1 23 1 3 2 15 1 4 3 21 1 5 4 23 2 6 5 24 1 7 6 30 ar 8 7 30 ar 9 8 9 1 10 8 10 1 11 8 13 1 12 9 11 1 13 9 12 1 14 10 14 1 15 11 16 1 16 11 20 1 17 12 17 1 18 13 18 2 19 13 19 1 20 14 15 1 21 15 18 1 22 16 19 2 23 17 21 1 24 21 22 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 25 28 1 30 26 30 1 31 27 29 1 32 2 31 1 33 3 32 1 34 5 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 12 38 1 40 12 39 1 41 14 40 1 42 14 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 21 51 1 53 22 52 1 54 22 53 1 55 24 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 27 58 1 60 27 59 1 61 28 60 1 62 28 61 1 63 28 62 1 64 29 63 1 65 29 64 1 66 29 65 1 @MOLECULE FDBD00065 44 44 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.2918 -1.8005 -0.3507 F 1 UNK -0.1659 2 F1 -5.8060 -0.0916 0.8819 F 1 UNK -0.1659 3 F2 -5.6138 0.1430 -1.2713 F 1 UNK -0.1659 4 O 4.4715 -4.0544 0.2267 O.3 1 UNK -0.3830 5 O1 2.3471 2.1361 0.1852 O.2 1 UNK -0.3881 6 N 0.9747 1.9615 -0.0260 N.2 1 UNK -0.0889 7 N1 4.6192 4.9247 -0.5769 N.4 1 UNK 0.2210 8 C 2.1336 -1.1244 -0.0255 C.3 1 UNK -0.0454 9 C1 1.4822 -0.2351 1.0336 C.3 1 UNK -0.0066 10 C2 3.0253 -2.1855 0.6146 C.3 1 UNK -0.0291 11 C3 0.5604 0.8016 0.3941 C.2 1 UNK 0.0872 12 C4 -0.8924 0.4736 0.2428 C.ar 1 UNK -0.0006 13 C5 3.6450 -3.1031 -0.4298 C.3 1 UNK 0.0473 14 C6 -1.8448 1.4922 0.2751 C.ar 1 UNK -0.0522 15 C7 -1.2935 -0.8511 0.0693 C.ar 1 UNK -0.0522 16 C8 -3.5994 -0.1385 -0.0399 C.ar 1 UNK 0.0548 17 C9 -3.1983 1.1861 0.1337 C.ar 1 UNK -0.0495 18 C10 -2.6470 -1.1572 -0.0721 C.ar 1 UNK -0.0495 19 C11 -5.0463 -0.4663 -0.1898 C.3 1 UNK 0.4174 20 C12 2.7088 3.4197 -0.3000 C.3 1 UNK 0.1571 21 C13 5.0669 -4.9550 -0.6978 C.3 1 UNK 0.0364 22 C14 4.1987 3.6242 -0.0772 C.3 1 UNK 0.0022 23 H 5.6199 5.0425 -0.4184 H 1 UNK 0.1995 24 H1 4.1085 5.6588 -0.0863 H 1 UNK 0.1995 25 H2 4.4239 4.9843 -1.5763 H 1 UNK 0.1995 26 H3 2.7273 -0.5155 -0.6749 H 1 UNK 0.0270 27 H4 1.3596 -1.6193 -0.5740 H 1 UNK 0.0270 28 H5 2.2481 0.2709 1.5834 H 1 UNK 0.0329 29 H6 0.8978 -0.8536 1.6823 H 1 UNK 0.0329 30 H7 2.4367 -2.7734 1.2875 H 1 UNK 0.0287 31 H8 3.8173 -1.6874 1.1337 H 1 UNK 0.0287 32 H9 2.8710 -3.6099 -0.9675 H 1 UNK 0.0560 33 H10 4.2293 -2.5279 -1.1173 H 1 UNK 0.0560 34 H11 -1.5481 2.4722 0.4036 H 1 UNK 0.0624 35 H12 -0.5888 -1.6047 0.0456 H 1 UNK 0.0624 36 H13 -3.9030 1.9397 0.1575 H 1 UNK 0.0623 37 H14 -2.9438 -2.1372 -0.2005 H 1 UNK 0.0623 38 H15 2.1596 4.1716 0.2272 H 1 UNK 0.0778 39 H16 2.4835 3.4913 -1.3436 H 1 UNK 0.0778 40 H17 5.6803 -5.6547 -0.1695 H 1 UNK 0.0523 41 H18 5.6683 -4.4070 -1.3927 H 1 UNK 0.0523 42 H19 4.3003 -5.4813 -1.2272 H 1 UNK 0.0523 43 H20 4.4086 3.5657 0.9704 H 1 UNK 0.0848 44 H21 4.7335 2.8630 -0.6058 H 1 UNK 0.0848 @BOND 1 1 19 1 2 2 19 1 3 3 19 1 4 4 13 1 5 4 21 1 6 5 6 1 7 5 20 1 8 6 11 2 9 7 22 1 10 8 9 1 11 8 10 1 12 9 11 1 13 10 13 1 14 11 12 1 15 12 14 ar 16 12 15 ar 17 14 17 ar 18 15 18 ar 19 16 17 ar 20 16 18 ar 21 16 19 1 22 20 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 15 35 1 36 17 36 1 37 18 37 1 38 20 38 1 39 20 39 1 40 21 40 1 41 21 41 1 42 21 42 1 43 22 43 1 44 22 44 1 @MOLECULE FDBD00066 60 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4458 2.5838 1.1246 O.co2 1 UNK -0.5479 2 O1 -4.3162 0.5688 1.0335 O.2 1 UNK -0.2756 3 O2 -2.0033 1.2291 2.0368 O.co2 1 UNK -0.5479 4 N -2.6618 0.3095 -0.5713 N.am 1 UNK -0.2887 5 N1 3.8341 1.5413 1.6470 N.ar 1 UNK -0.5633 6 N2 3.3551 1.6753 -0.5621 N.ar 1 UNK -0.1550 7 N3 3.3007 2.7131 1.2738 N.ar 1 UNK -0.3597 8 N4 3.0013 2.8371 -0.0267 N.ar 1 UNK -0.0878 9 C -2.1281 1.6483 -0.3526 C.3 1 UNK 0.0681 10 C1 -3.1990 2.7097 -0.6844 C.3 1 UNK -0.0228 11 C2 -1.9717 -0.4751 -1.5925 C.3 1 UNK 0.0404 12 C3 -3.7602 -0.1255 0.1783 C.2 1 UNK 0.2164 13 C4 -2.6829 4.1466 -0.5608 C.3 1 UNK -0.0606 14 C5 -3.8255 2.4888 -2.0639 C.3 1 UNK -0.0606 15 C6 -4.2561 -1.5358 -0.1131 C.3 1 UNK 0.0242 16 C7 -1.5293 1.7727 1.0456 C.2 1 UNK 0.0624 17 C8 -0.5353 -0.7246 -1.2339 C.ar 1 UNK -0.0300 18 C9 -5.4569 -1.9270 0.7501 C.3 1 UNK -0.0450 19 C10 -5.9070 -3.3585 0.4608 C.3 1 UNK -0.0555 20 C11 -0.1980 -1.1231 0.0597 C.ar 1 UNK -0.0565 21 C12 0.4619 -0.5585 -2.1950 C.ar 1 UNK -0.0565 22 C13 2.1338 -1.1893 -0.5690 C.ar 1 UNK -0.0173 23 C14 1.1365 -1.3554 0.3920 C.ar 1 UNK -0.0537 24 C15 1.7965 -0.7908 -1.8625 C.ar 1 UNK -0.0537 25 C16 -7.0767 -3.7638 1.3433 C.3 1 UNK -0.0653 26 C17 3.5178 -1.4314 -0.2247 C.ar 1 UNK -0.0104 27 C18 4.3373 -0.4169 0.2701 C.ar 1 UNK -0.0111 28 C19 4.0280 -2.7179 -0.3981 C.ar 1 UNK -0.0535 29 C20 5.6671 -0.6890 0.5913 C.ar 1 UNK -0.0537 30 C21 5.3579 -2.9900 -0.0769 C.ar 1 UNK -0.0611 31 C22 3.8485 0.9241 0.4629 C.ar 1 UNK 0.0027 32 C23 6.1775 -1.9755 0.4177 C.ar 1 UNK -0.0612 33 H 3.1384 3.4402 1.9174 H 1 UNK 0.1651 34 H1 -1.3151 1.8303 -1.0241 H 1 UNK 0.0565 35 H2 -3.9597 2.5796 0.0567 H 1 UNK 0.0317 36 H3 -2.0089 0.0564 -2.5204 H 1 UNK 0.0514 37 H4 -2.4628 -1.4226 -1.6696 H 1 UNK 0.0514 38 H5 -1.9174 4.3145 -1.2893 H 1 UNK 0.0233 39 H6 -2.2818 4.2984 0.4195 H 1 UNK 0.0233 40 H7 -3.4890 4.8306 -0.7262 H 1 UNK 0.0233 41 H8 -3.0783 2.6150 -2.8193 H 1 UNK 0.0233 42 H9 -4.6109 3.1992 -2.2168 H 1 UNK 0.0233 43 H10 -4.2251 1.4978 -2.1196 H 1 UNK 0.0233 44 H11 -3.4596 -2.2249 0.0753 H 1 UNK 0.0358 45 H12 -4.5690 -1.5645 -1.1359 H 1 UNK 0.0358 46 H13 -6.2667 -1.2588 0.5438 H 1 UNK 0.0270 47 H14 -5.1675 -1.8657 1.7784 H 1 UNK 0.0270 48 H15 -5.0885 -4.0235 0.6413 H 1 UNK 0.0263 49 H16 -6.2226 -3.4113 -0.5602 H 1 UNK 0.0263 50 H17 -0.9358 -1.2460 0.7707 H 1 UNK 0.0621 51 H18 0.2123 -0.2638 -3.1520 H 1 UNK 0.0621 52 H19 1.3861 -1.6502 1.3490 H 1 UNK 0.0624 53 H20 2.5343 -0.6678 -2.5735 H 1 UNK 0.0624 54 H21 -6.7812 -3.7175 2.3706 H 1 UNK 0.0230 55 H22 -7.3756 -4.7626 1.1028 H 1 UNK 0.0230 56 H23 -7.8965 -3.0965 1.1776 H 1 UNK 0.0230 57 H24 3.4216 -3.4685 -0.7640 H 1 UNK 0.0624 58 H25 6.2734 0.0616 0.9574 H 1 UNK 0.0624 59 H26 5.7354 -3.9419 -0.2052 H 1 UNK 0.0618 60 H27 7.1614 -2.1767 0.6552 H 1 UNK 0.0618 @BOND 1 1 16 ar 2 2 12 2 3 3 16 ar 4 4 9 1 5 4 11 1 6 4 12 am 7 5 7 ar 8 5 31 ar 9 6 8 ar 10 6 31 ar 11 7 8 ar 12 9 10 1 13 9 16 1 14 10 13 1 15 10 14 1 16 11 17 1 17 12 15 1 18 15 18 1 19 17 20 ar 20 17 21 ar 21 18 19 1 22 19 25 1 23 20 23 ar 24 21 24 ar 25 22 23 ar 26 22 24 ar 27 22 26 1 28 26 27 ar 29 26 28 ar 30 27 29 ar 31 27 31 1 32 28 30 ar 33 29 32 ar 34 30 32 ar 35 7 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 13 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 15 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 25 56 1 59 28 57 1 60 29 58 1 61 30 59 1 62 32 60 1 @MOLECULE FDBD00067 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9038 2.8172 0.4708 O.2 1 UNK -0.2694 2 O1 2.0789 -2.6276 -0.9358 O.co2 1 UNK -0.5479 3 O2 1.7662 -1.2947 0.8867 O.co2 1 UNK -0.5479 4 O3 -4.1679 2.2009 -0.2198 O.3 1 UNK -0.4610 5 O4 -2.6811 2.9105 1.3925 O.2 1 UNK -0.2444 6 N 2.8078 0.8583 -0.3638 N.am 1 UNK -0.2853 7 N1 -0.5737 2.0246 -0.0390 N.4 1 UNK 0.2457 8 C 5.0388 -0.0049 -0.4423 C.3 1 UNK -0.0203 9 C1 4.1604 1.1235 0.1176 C.3 1 UNK 0.0297 10 C2 4.1864 -0.7043 -1.4980 C.3 1 UNK -0.0245 11 C3 5.4242 -0.8621 0.7611 C.3 1 UNK -0.0484 12 C4 4.2879 1.0443 1.6436 C.3 1 UNK -0.0340 13 C5 2.7422 -0.3822 -1.1277 C.3 1 UNK 0.0662 14 C6 5.4931 0.1480 1.8943 C.3 1 UNK -0.0511 15 C7 1.7873 1.7824 -0.1893 C.2 1 UNK 0.2643 16 C8 2.1439 -1.4517 -0.2648 C.2 1 UNK 0.0622 17 C9 0.4794 1.4639 -0.8683 C.3 1 UNK 0.0531 18 C10 0.4575 2.0666 -2.2586 C.3 1 UNK -0.0129 19 C11 -1.8887 1.7584 -0.6094 C.3 1 UNK 0.0770 20 C12 -2.1474 0.2509 -0.7622 C.3 1 UNK 0.0048 21 C13 -2.9240 2.3617 0.3254 C.2 1 UNK 0.3560 22 C14 -2.1302 -0.5534 0.5453 C.3 1 UNK -0.0220 23 C15 -2.4485 -2.0160 0.3634 C.ar 1 UNK -0.0471 24 C16 -3.7664 -2.4410 0.4412 C.ar 1 UNK -0.0586 25 C17 -1.4185 -2.9123 0.1210 C.ar 1 UNK -0.0586 26 C18 -5.2525 2.7308 0.5491 C.3 1 UNK 0.0899 27 C19 -4.0610 -3.7940 0.2727 C.ar 1 UNK -0.0615 28 C20 -1.7132 -4.2652 -0.0476 C.ar 1 UNK -0.0615 29 C21 -6.5503 2.4732 -0.1864 C.3 1 UNK -0.0306 30 C22 -3.0345 -4.7060 0.0283 C.ar 1 UNK -0.0617 31 H -0.4397 3.0332 0.0329 H 1 UNK 0.2030 32 H1 -0.5263 1.5901 0.8826 H 1 UNK 0.2030 33 H2 5.9493 0.2904 -0.9205 H 1 UNK 0.0319 34 H3 4.4370 2.1106 -0.1892 H 1 UNK 0.0503 35 H4 4.3527 -1.7610 -1.4740 H 1 UNK 0.0290 36 H5 4.4274 -0.3752 -2.4872 H 1 UNK 0.0290 37 H6 6.3723 -1.3341 0.6089 H 1 UNK 0.0269 38 H7 4.7350 -1.6588 0.9486 H 1 UNK 0.0269 39 H8 3.4059 0.6167 2.0727 H 1 UNK 0.0283 40 H9 4.4076 2.0108 2.0869 H 1 UNK 0.0283 41 H10 2.1351 -0.3063 -2.0055 H 1 UNK 0.0562 42 H11 6.4030 0.7094 1.8517 H 1 UNK 0.0266 43 H12 5.4793 -0.3088 2.8618 H 1 UNK 0.0266 44 H13 0.3433 0.4083 -0.9784 H 1 UNK 0.0947 45 H14 0.5912 3.1260 -2.1902 H 1 UNK 0.0289 46 H15 -0.4823 1.8550 -2.7243 H 1 UNK 0.0289 47 H16 1.2482 1.6443 -2.8429 H 1 UNK 0.0289 48 H17 -1.9452 2.1906 -1.5866 H 1 UNK 0.0969 49 H18 -1.3936 -0.1502 -1.4070 H 1 UNK 0.0329 50 H19 -3.1392 0.1590 -1.1532 H 1 UNK 0.0329 51 H20 -2.8535 -0.1308 1.2110 H 1 UNK 0.0315 52 H21 -1.1347 -0.4967 0.9334 H 1 UNK 0.0315 53 H22 -4.5224 -1.7622 0.6222 H 1 UNK 0.0620 54 H23 -0.4426 -2.5813 0.0658 H 1 UNK 0.0620 55 H24 -5.1178 3.7841 0.6809 H 1 UNK 0.0694 56 H25 -5.2806 2.2576 1.5084 H 1 UNK 0.0694 57 H26 -5.0385 -4.1202 0.3289 H 1 UNK 0.0618 58 H27 -0.9537 -4.9401 -0.2285 H 1 UNK 0.0618 59 H28 -6.5175 2.9481 -1.1447 H 1 UNK 0.0262 60 H29 -7.3664 2.8699 0.3806 H 1 UNK 0.0262 61 H30 -6.6843 1.4194 -0.3150 H 1 UNK 0.0262 62 H31 -3.2525 -5.7070 -0.0964 H 1 UNK 0.0618 @BOND 1 1 15 2 2 2 16 ar 3 3 16 ar 4 4 21 1 5 4 26 1 6 5 21 2 7 6 9 1 8 6 13 1 9 6 15 am 10 7 17 1 11 7 19 1 12 8 9 1 13 8 10 1 14 8 11 1 15 9 12 1 16 10 13 1 17 11 14 1 18 12 14 1 19 13 16 1 20 15 17 1 21 17 18 1 22 19 20 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 ar 27 23 25 ar 28 24 27 ar 29 25 28 ar 30 26 29 1 31 27 30 ar 32 28 30 ar 33 7 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 22 51 1 54 22 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 @MOLECULE FDBD00068 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.9747 0.6459 -1.6586 O.3 1 UNK -0.5033 2 O1 6.3605 1.1186 0.2735 O.3 1 UNK -0.5033 3 O2 -6.9745 -0.7393 0.5343 O.3 1 UNK -0.5033 4 O3 6.6618 -1.6342 0.0326 O.3 1 UNK -0.5033 5 C -0.7850 0.9751 0.4564 C.3 1 UNK -0.0370 6 C1 0.7530 0.8467 0.7002 C.3 1 UNK -0.0370 7 C2 -1.4015 -0.2716 -0.2196 C.3 1 UNK -0.0247 8 C3 1.5754 0.7249 -0.6064 C.3 1 UNK -0.0247 9 C4 -1.1020 2.2467 -0.3490 C.3 1 UNK -0.0619 10 C5 1.3309 1.9942 1.5408 C.3 1 UNK -0.0619 11 C6 -2.8948 -0.3955 -0.0212 C.ar 1 UNK -0.0434 12 C7 2.9371 0.0972 -0.4343 C.ar 1 UNK -0.0434 13 C8 -3.7510 0.1880 -0.9401 C.ar 1 UNK -0.0133 14 C9 4.0282 0.9058 -0.1578 C.ar 1 UNK -0.0133 15 C10 -3.3767 -1.0891 1.0764 C.ar 1 UNK -0.0549 16 C11 3.0723 -1.2769 -0.5568 C.ar 1 UNK -0.0549 17 C12 -5.1290 0.0744 -0.7562 C.ar 1 UNK 0.1585 18 C13 5.2868 0.3257 0.0004 C.ar 1 UNK 0.1585 19 C14 -4.7547 -1.2027 1.2603 C.ar 1 UNK -0.0163 20 C15 4.3307 -1.8570 -0.3987 C.ar 1 UNK -0.0163 21 C16 -5.6309 -0.6210 0.3439 C.ar 1 UNK 0.1582 22 C17 5.4381 -1.0557 -0.1201 C.ar 1 UNK 0.1582 23 H -5.6293 1.1113 -2.3949 H 1 UNK 0.2923 24 H1 6.2502 2.0457 0.3528 H 1 UNK 0.2923 25 H2 -7.5701 -0.3517 -0.0764 H 1 UNK 0.2923 26 H3 7.4109 -1.1034 0.2199 H 1 UNK 0.2923 27 H4 -1.2404 1.0491 1.4218 H 1 UNK 0.0304 28 H5 0.8465 -0.0664 1.2501 H 1 UNK 0.0304 29 H6 -0.9333 -1.1430 0.1881 H 1 UNK 0.0316 30 H7 -1.2334 -0.1717 -1.2716 H 1 UNK 0.0316 31 H8 1.7089 1.7070 -1.0097 H 1 UNK 0.0316 32 H9 1.0222 0.0774 -1.2542 H 1 UNK 0.0316 33 H10 -0.6490 2.1786 -1.3160 H 1 UNK 0.0233 34 H11 -0.7156 3.1010 0.1665 H 1 UNK 0.0233 35 H12 -2.1619 2.3450 -0.4578 H 1 UNK 0.0233 36 H13 1.2421 2.9128 0.9993 H 1 UNK 0.0233 37 H14 2.3627 1.8003 1.7476 H 1 UNK 0.0233 38 H15 0.7906 2.0692 2.4613 H 1 UNK 0.0233 39 H16 -3.3736 0.7012 -1.7520 H 1 UNK 0.0658 40 H17 3.9106 1.9273 -0.0698 H 1 UNK 0.0658 41 H18 -2.7234 -1.5172 1.7509 H 1 UNK 0.0621 42 H19 2.2497 -1.8650 -0.7630 H 1 UNK 0.0621 43 H20 -5.1260 -1.7171 2.0743 H 1 UNK 0.0655 44 H21 4.4426 -2.8790 -0.4878 H 1 UNK 0.0655 @BOND 1 1 17 1 2 2 18 1 3 3 21 1 4 4 22 1 5 5 6 1 6 5 7 1 7 5 9 1 8 6 8 1 9 6 10 1 10 7 11 1 11 8 12 1 12 11 13 ar 13 11 15 ar 14 12 14 ar 15 12 16 ar 16 13 17 ar 17 14 18 ar 18 15 19 ar 19 16 20 ar 20 17 21 ar 21 18 22 ar 22 19 21 ar 23 20 22 ar 24 1 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 9 35 1 37 10 36 1 38 10 37 1 39 10 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 19 43 1 45 20 44 1 @MOLECULE FDBD00069 62 66 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.7151 2.6509 -1.4982 F 1 UNK -0.2407 2 O 2.8683 0.4674 1.2260 O.3 1 UNK -0.3320 3 O1 3.4258 2.2879 -0.1516 O.3 1 UNK -0.3426 4 O2 -0.7581 -2.8021 -0.7295 O.3 1 UNK -0.3914 5 O3 4.9253 -0.6609 -1.0407 O.2 1 UNK -0.2918 6 O4 5.2867 -2.5933 0.8921 O.3 1 UNK -0.3874 7 O5 -6.2678 0.4790 2.0806 O.2 1 UNK -0.2879 8 C 1.4655 -0.6465 -0.4848 C.3 1 UNK 0.0121 9 C1 0.5960 0.6266 -0.5855 C.3 1 UNK -0.0267 10 C2 -0.8501 0.3465 -1.0167 C.3 1 UNK -0.0284 11 C3 2.8276 -0.0023 -0.1191 C.3 1 UNK 0.1640 12 C4 -1.5168 -0.5924 0.0506 C.3 1 UNK 0.0009 13 C5 2.9007 1.2585 -0.9847 C.3 1 UNK 0.0987 14 C6 1.4538 1.5838 -1.4160 C.3 1 UNK -0.0196 15 C7 0.8376 -1.5475 0.5957 C.3 1 UNK -0.0177 16 C8 -0.6525 -1.8634 0.3318 C.3 1 UNK 0.0600 17 C9 -3.0478 -0.8450 -0.2511 C.3 1 UNK 0.0158 18 C10 -1.6329 1.6610 -1.1630 C.3 1 UNK -0.0143 19 C11 1.5991 -1.4078 -1.8322 C.3 1 UNK -0.0561 20 C12 -3.1076 1.4288 -1.4581 C.3 1 UNK 0.1235 21 C13 3.4215 1.7862 1.1863 C.3 1 UNK 0.1663 22 C14 4.0005 -0.9255 -0.2738 C.2 1 UNK 0.1931 23 C15 -3.7160 0.5275 -0.4128 C.2 1 UNK -0.0226 24 C16 -3.3087 -1.6612 -1.5374 C.3 1 UNK -0.0519 25 C17 -3.6781 -1.6351 0.8866 C.2 1 UNK -0.0701 26 C18 3.9752 -2.1876 0.5620 C.3 1 UNK 0.1053 27 C19 4.8549 1.7338 1.7015 C.3 1 UNK -0.0108 28 C20 2.5788 2.7158 2.0548 C.3 1 UNK -0.0108 29 C21 -4.7463 0.9439 0.3404 C.2 1 UNK -0.0122 30 C22 -4.7021 -1.2229 1.6397 C.2 1 UNK -0.0180 31 C23 -5.3172 0.0959 1.4071 C.2 1 UNK 0.1788 32 H -1.6933 -2.9998 -0.8945 H 1 UNK 0.2098 33 H1 5.2501 -3.4019 1.4266 H 1 UNK 0.2100 34 H2 0.3727 1.0963 0.3496 H 1 UNK 0.0311 35 H3 -0.8592 -0.1382 -1.9706 H 1 UNK 0.0308 36 H4 -1.5294 -0.0816 0.9907 H 1 UNK 0.0340 37 H5 3.5153 1.1490 -1.8537 H 1 UNK 0.0631 38 H6 1.2107 2.6020 -1.1944 H 1 UNK 0.0294 39 H7 1.3013 1.4657 -2.4685 H 1 UNK 0.0294 40 H8 0.9185 -1.0525 1.5409 H 1 UNK 0.0297 41 H9 1.3676 -2.4769 0.5833 H 1 UNK 0.0297 42 H10 -1.0519 -2.2873 1.2294 H 1 UNK 0.0596 43 H11 -1.2070 2.2270 -1.9650 H 1 UNK 0.0299 44 H12 -1.5652 2.1860 -0.2331 H 1 UNK 0.0299 45 H13 2.0368 -0.7622 -2.5647 H 1 UNK 0.0236 46 H14 0.6304 -1.7186 -2.1638 H 1 UNK 0.0236 47 H15 2.2221 -2.2670 -1.6962 H 1 UNK 0.0236 48 H16 -3.2400 0.9353 -2.3982 H 1 UNK 0.0699 49 H17 -2.8846 -1.1500 -2.3763 H 1 UNK 0.0241 50 H18 -4.3631 -1.7710 -1.6824 H 1 UNK 0.0241 51 H19 -2.8590 -2.6276 -1.4440 H 1 UNK 0.0241 52 H20 -3.2823 -2.5655 1.0935 H 1 UNK 0.0582 53 H21 3.4278 -2.0018 1.4624 H 1 UNK 0.0637 54 H22 3.5062 -2.9656 -0.0034 H 1 UNK 0.0637 55 H23 5.4325 1.0789 1.0831 H 1 UNK 0.0281 56 H24 4.8592 1.3701 2.7078 H 1 UNK 0.0281 57 H25 5.2794 2.7156 1.6753 H 1 UNK 0.0281 58 H26 1.5766 2.7420 1.6810 H 1 UNK 0.0281 59 H27 2.9946 3.7014 2.0300 H 1 UNK 0.0281 60 H28 2.5743 2.3558 3.0624 H 1 UNK 0.0281 61 H29 -5.1492 1.8787 0.1703 H 1 UNK 0.0656 62 H30 -5.0647 -1.8324 2.3894 H 1 UNK 0.0653 @BOND 1 1 20 1 2 2 11 1 3 2 21 1 4 3 13 1 5 3 21 1 6 4 16 1 7 5 22 2 8 6 26 1 9 7 31 2 10 8 9 1 11 8 11 1 12 8 15 1 13 8 19 1 14 9 10 1 15 9 14 1 16 10 12 1 17 10 18 1 18 11 13 1 19 11 22 1 20 12 16 1 21 12 17 1 22 13 14 1 23 15 16 1 24 17 23 1 25 17 24 1 26 17 25 1 27 18 20 1 28 20 23 1 29 21 27 1 30 21 28 1 31 22 26 1 32 23 29 2 33 25 30 2 34 29 31 1 35 30 31 1 36 4 32 1 37 6 33 1 38 9 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 30 62 1 @MOLECULE FDBD00070 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.5473 0.3707 0.2496 Cl 1 UNK -0.0835 2 O 2.0613 2.7033 0.6348 O.co2 1 UNK -0.5498 3 O1 1.5426 1.8841 -1.4166 O.co2 1 UNK -0.5498 4 N 3.0222 -2.5594 0.3171 N.4 1 UNK 0.2190 5 C 1.3176 -0.8066 -0.2448 C.3 1 UNK 0.0292 6 C1 -0.1730 -0.5082 -0.1187 C.ar 1 UNK -0.0388 7 C2 2.1482 0.3415 0.3729 C.3 1 UNK -0.0015 8 C3 1.6133 -2.1882 0.3842 C.3 1 UNK -0.0281 9 C4 -1.0319 -1.0015 -1.0770 C.ar 1 UNK -0.0567 10 C5 -0.6108 0.2456 0.9489 C.ar 1 UNK -0.0567 11 C6 1.8921 1.6944 -0.2599 C.2 1 UNK 0.0425 12 C7 -2.3948 -0.7277 -0.9623 C.ar 1 UNK -0.0431 13 C8 -1.9738 0.5194 1.0639 C.ar 1 UNK -0.0431 14 C9 -2.8658 0.0326 0.1082 C.ar 1 UNK 0.0410 15 H 3.1532 -3.4756 0.7458 H 1 UNK 0.1994 16 H1 3.5803 -1.8672 0.8169 H 1 UNK 0.1994 17 H2 3.3184 -2.5949 -0.6583 H 1 UNK 0.1994 18 H3 1.6055 -0.8587 -1.2740 H 1 UNK 0.0404 19 H4 3.1857 0.1066 0.2574 H 1 UNK 0.0332 20 H5 1.8561 0.4186 1.3994 H 1 UNK 0.0332 21 H6 1.3162 -2.1648 1.4119 H 1 UNK 0.0819 22 H7 1.0651 -2.9168 -0.1757 H 1 UNK 0.0819 23 H8 -0.6733 -1.5632 -1.8650 H 1 UNK 0.0621 24 H9 0.0575 0.6010 1.6504 H 1 UNK 0.0621 25 H10 -3.0547 -1.0876 -1.6694 H 1 UNK 0.0632 26 H11 -2.3222 1.0820 1.8558 H 1 UNK 0.0632 @BOND 1 1 14 1 2 2 11 ar 3 3 11 ar 4 4 8 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 ar 9 6 10 ar 10 7 11 1 11 9 12 ar 12 10 13 ar 13 12 14 ar 14 13 14 ar 15 4 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 12 25 1 26 13 26 1 @MOLECULE FDBD00071 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5849 -0.4599 0.1218 N.4 1 UNK 0.2208 2 C -2.2239 -0.1762 -0.3436 C.3 1 UNK -0.0232 3 C1 -1.2222 -0.4574 0.7925 C.3 1 UNK 0.0152 4 C2 0.2121 -0.2349 0.4021 C.ar 1 UNK -0.0421 5 C3 -2.1745 1.2729 -0.8278 C.3 1 UNK -0.0214 6 C4 0.9484 -1.2846 -0.1323 C.ar 1 UNK -0.0584 7 C5 0.7852 1.0179 0.5809 C.ar 1 UNK -0.0584 8 C6 2.2797 -1.0783 -0.4941 C.ar 1 UNK -0.0615 9 C7 2.1164 1.2243 0.2190 C.ar 1 UNK -0.0615 10 C8 2.8637 0.1762 -0.3184 C.ar 1 UNK -0.0617 11 H -3.6380 -1.4243 0.4496 H 1 UNK 0.1997 12 H1 -4.2420 -0.3253 -0.6467 H 1 UNK 0.1997 13 H2 -3.8216 0.1726 0.8862 H 1 UNK 0.1997 14 H3 -1.9516 -0.8099 -1.1616 H 1 UNK 0.0850 15 H4 -1.3350 -1.4767 1.0977 H 1 UNK 0.0368 16 H5 -1.4422 0.2316 1.5810 H 1 UNK 0.0368 17 H6 -2.4438 1.9267 -0.0247 H 1 UNK 0.0284 18 H7 -2.8612 1.4018 -1.6382 H 1 UNK 0.0284 19 H8 -1.1839 1.5046 -1.1594 H 1 UNK 0.0284 20 H9 0.5131 -2.2114 -0.2609 H 1 UNK 0.0620 21 H10 0.2295 1.7910 0.9790 H 1 UNK 0.0620 22 H11 2.8325 -1.8537 -0.8917 H 1 UNK 0.0618 23 H12 2.5484 2.1525 0.3488 H 1 UNK 0.0618 24 H13 3.8486 0.3289 -0.5860 H 1 UNK 0.0618 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 4 6 ar 6 4 7 ar 7 6 8 ar 8 7 9 ar 9 8 10 ar 10 9 10 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBD00072 102 104 0 0 0 SMALL USER_CHARGES @ATOM 1 S 7.3064 2.1030 0.6651 S.3 1 UNK -0.1641 2 O 3.9692 -2.0151 2.1852 O.2 1 UNK -0.2738 3 O1 3.0481 -0.2071 0.1597 O.2 1 UNK -0.2738 4 O2 3.3273 4.4031 1.6515 O.2 1 UNK -0.2738 5 O3 6.3179 -4.2661 -0.6550 O.2 1 UNK -0.2757 6 O4 0.2451 2.7742 -0.8992 O.co2 1 UNK -0.5497 7 O5 6.1745 6.1612 2.0730 O.2 1 UNK -0.2740 8 O6 1.4204 4.6021 -1.3825 O.co2 1 UNK -0.5497 9 O7 11.4149 -7.9159 -0.3396 O.3 1 UNK -0.4501 10 O8 10.9969 -6.0656 -1.5706 O.2 1 UNK -0.2265 11 N 5.0884 -1.9742 0.2106 N.am 1 UNK -0.3024 12 N1 5.2866 -4.8533 1.2804 N.am 1 UNK -0.3036 13 N2 4.3653 1.6314 0.2508 N.am 1 UNK -0.3021 14 N3 3.5775 -7.9439 -1.0969 N.4 1 UNK -0.3604 15 N4 4.5245 4.5272 -0.2679 N.am 1 UNK -0.3022 16 N5 9.5251 -6.8061 -0.0007 N.am 1 UNK -0.2807 17 N6 7.3386 5.2668 0.3628 N.am 1 UNK -0.3278 18 C 4.1052 -4.0472 1.0115 C.3 1 UNK 0.1034 19 C1 3.4705 -4.3314 -0.3651 C.3 1 UNK 0.0013 20 C2 5.3907 -0.5544 0.3051 C.3 1 UNK 0.1002 21 C3 3.2668 -5.8328 -0.5316 C.3 1 UNK -0.0201 22 C4 4.3857 -2.5830 1.1884 C.2 1 UNK 0.2343 23 C5 6.1957 -0.2367 1.5811 C.3 1 UNK -0.0169 24 C6 2.1877 -6.5717 -0.0553 C.3 1 UNK 0.0029 25 C7 4.1557 0.3015 0.2310 C.2 1 UNK 0.2340 26 C8 3.2305 2.5339 0.2236 C.3 1 UNK 0.1045 27 C9 2.4130 -7.8908 -0.4244 C.3 1 UNK 0.0467 28 C10 4.1303 -6.7150 -1.1878 C.3 1 UNK 0.0060 29 C11 7.5557 0.3842 1.2084 C.3 1 UNK -0.0044 30 C12 2.5874 2.5508 -1.1772 C.3 1 UNK 0.0138 31 C13 1.0536 -6.1846 0.6589 C.3 1 UNK -0.0523 32 C14 3.7015 3.9082 0.6007 C.2 1 UNK 0.2343 33 C15 4.9989 5.8601 0.0513 C.3 1 UNK 0.1031 34 C16 6.3054 -4.8856 0.3971 C.2 1 UNK 0.2151 35 C17 1.5107 -8.9028 -0.0955 C.3 1 UNK -0.0378 36 C18 7.4671 -5.7585 0.7829 C.3 1 UNK 0.0396 37 C19 5.3007 6.6370 -1.2439 C.3 1 UNK -0.0007 38 C20 0.1431 -7.1943 0.9907 C.3 1 UNK -0.0611 39 C21 0.3687 -8.5276 0.6220 C.3 1 UNK -0.0598 40 C22 8.5900 -5.7302 -0.2722 C.3 1 UNK 0.0230 41 C23 5.5562 8.1020 -0.9084 C.3 1 UNK -0.0451 42 C24 1.3285 3.3676 -1.1462 C.2 1 UNK 0.0440 43 C25 6.2231 5.7743 0.9174 C.2 1 UNK 0.2311 44 C26 4.4818 8.9856 -0.7784 C.3 1 UNK -0.0585 45 C27 6.8644 8.5595 -0.7311 C.3 1 UNK -0.0585 46 C28 6.5141 2.7587 2.1642 C.3 1 UNK -0.0181 47 C29 4.7155 10.3263 -0.4621 C.3 1 UNK -0.0615 48 C30 7.0973 9.9000 -0.4128 C.3 1 UNK -0.0615 49 C31 13.6335 -6.9005 -0.5946 C.3 1 UNK -0.0123 50 C32 10.6712 -6.8649 -0.7054 C.2 1 UNK 0.4003 51 C33 6.0231 10.7835 -0.2781 C.3 1 UNK -0.0617 52 C34 12.6534 -7.9951 -1.0622 C.3 1 UNK 0.0964 53 C35 14.9001 -6.9402 -1.4693 C.3 1 UNK -0.0596 54 C36 14.0168 -7.1397 0.8778 C.3 1 UNK -0.0596 55 H 5.3970 -2.4917 -0.5680 H 1 UNK 0.1495 56 H1 5.3425 -5.3779 2.1116 H 1 UNK 0.1495 57 H2 5.2822 1.9885 0.2835 H 1 UNK 0.1495 58 H3 3.9718 -8.7648 -1.4708 H 1 UNK 0.1653 59 H4 4.7985 4.0835 -1.1029 H 1 UNK 0.1495 60 H5 9.3251 -7.4816 0.6870 H 1 UNK 0.1520 61 H6 8.1633 5.1927 0.8954 H 1 UNK 0.1450 62 H7 7.3303 4.9694 -0.5757 H 1 UNK 0.1450 63 H8 3.3793 -4.3404 1.7409 H 1 UNK 0.0598 64 H9 4.1180 -3.9717 -1.1373 H 1 UNK 0.0337 65 H10 2.5254 -3.8342 -0.4311 H 1 UNK 0.0337 66 H11 5.9945 -0.3148 -0.5452 H 1 UNK 0.0595 67 H12 6.3579 -1.1400 2.1312 H 1 UNK 0.0296 68 H13 5.6448 0.4595 2.1784 H 1 UNK 0.0296 69 H14 2.4895 2.2019 0.9205 H 1 UNK 0.0598 70 H15 5.0195 -6.4735 -1.6525 H 1 UNK 0.0810 71 H16 8.2008 0.3695 2.0619 H 1 UNK 0.0377 72 H17 8.0013 -0.1802 0.4161 H 1 UNK 0.0377 73 H18 2.3544 1.5494 -1.4737 H 1 UNK 0.0348 74 H19 3.2727 2.9824 -1.8765 H 1 UNK 0.0348 75 H20 0.8938 -5.2016 0.9294 H 1 UNK 0.0624 76 H21 4.2380 6.3849 0.5903 H 1 UNK 0.0598 77 H22 1.6776 -9.8838 -0.3688 H 1 UNK 0.0638 78 H23 7.1210 -6.7652 0.8913 H 1 UNK 0.0374 79 H24 7.8690 -5.3847 1.7014 H 1 UNK 0.0374 80 H25 4.4644 6.5634 -1.9073 H 1 UNK 0.0336 81 H26 6.1670 6.2223 -1.7156 H 1 UNK 0.0336 82 H27 -0.7110 -6.9525 1.5171 H 1 UNK 0.0618 83 H28 -0.3218 -9.2481 0.8851 H 1 UNK 0.0618 84 H29 8.1686 -5.8594 -1.2472 H 1 UNK 0.0468 85 H30 9.1001 -4.7906 -0.2301 H 1 UNK 0.0468 86 H31 3.5162 8.6482 -0.9159 H 1 UNK 0.0620 87 H32 7.6579 7.9080 -0.8351 H 1 UNK 0.0620 88 H33 6.2874 3.7949 2.0237 H 1 UNK 0.0340 89 H34 7.1782 2.6485 2.9959 H 1 UNK 0.0340 90 H35 5.6104 2.2186 2.3553 H 1 UNK 0.0340 91 H36 3.9222 10.9791 -0.3643 H 1 UNK 0.0618 92 H37 8.0630 10.2377 -0.2771 H 1 UNK 0.0618 93 H38 13.1651 -5.9428 -0.6856 H 1 UNK 0.0328 94 H39 6.1954 11.7734 -0.0428 H 1 UNK 0.0618 95 H40 12.4585 -7.8681 -2.1066 H 1 UNK 0.0700 96 H41 13.0960 -8.9518 -0.8786 H 1 UNK 0.0700 97 H42 15.3673 -7.8984 -1.3772 H 1 UNK 0.0233 98 H43 15.5801 -6.1794 -1.1471 H 1 UNK 0.0233 99 H44 14.6331 -6.7703 -2.4914 H 1 UNK 0.0233 100 H45 14.4857 -8.0967 0.9733 H 1 UNK 0.0233 101 H46 13.1360 -7.1119 1.4847 H 1 UNK 0.0233 102 H47 14.6950 -6.3766 1.1983 H 1 UNK 0.0233 @BOND 1 29 1 1 2 1 46 1 3 22 2 2 4 25 3 2 5 32 4 2 6 34 5 2 7 42 6 ar 8 43 7 2 9 42 8 ar 10 50 9 1 11 9 52 1 12 50 10 2 13 22 11 am 14 34 12 am 15 25 13 am 16 14 27 1 17 28 14 1 18 32 15 am 19 40 16 1 20 16 50 am 21 43 17 am 22 12 18 1 23 18 19 1 24 18 22 1 25 19 21 1 26 11 20 1 27 20 23 1 28 20 25 1 29 21 24 1 30 21 28 1 31 23 29 1 32 24 27 1 33 24 31 1 34 13 26 1 35 26 30 1 36 26 32 1 37 27 35 1 38 30 42 1 39 31 38 1 40 15 33 1 41 33 37 1 42 33 43 1 43 36 34 1 44 35 39 1 45 36 40 1 46 37 41 1 47 38 39 1 48 41 44 1 49 41 45 1 50 44 47 1 51 45 48 1 52 47 51 1 53 48 51 1 54 52 49 1 55 49 53 1 56 49 54 1 57 11 55 1 58 12 56 1 59 13 57 1 60 14 58 1 61 15 59 1 62 16 60 1 63 17 61 1 64 17 62 1 65 18 63 1 66 19 64 1 67 19 65 1 68 20 66 1 69 23 67 1 70 23 68 1 71 26 69 1 72 28 70 1 73 29 71 1 74 29 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 33 76 1 79 35 77 1 80 36 78 1 81 36 79 1 82 37 80 1 83 37 81 1 84 38 82 1 85 39 83 1 86 40 84 1 87 40 85 1 88 44 86 1 89 45 87 1 90 46 88 1 91 46 89 1 92 46 90 1 93 47 91 1 94 48 92 1 95 49 93 1 96 51 94 1 97 52 95 1 98 52 96 1 99 53 97 1 100 53 98 1 101 53 99 1 102 54 100 1 103 54 101 1 104 54 102 1 @MOLECULE FDBD00073 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7001 -0.6523 0.5015 N.4 1 UNK 0.2385 2 N1 -2.8739 -0.6200 -0.7331 N.ar 1 UNK -0.2628 3 C 0.8830 -0.1411 -0.6172 C.3 1 UNK 0.0064 4 C1 1.5191 1.2141 -0.9781 C.3 1 UNK -0.0005 5 C2 2.7258 1.3445 -0.0593 C.3 1 UNK -0.0071 6 C3 3.0382 -0.0873 0.3264 C.3 1 UNK -0.0314 7 C4 -0.5840 -0.0215 -0.2614 C.ar 1 UNK 0.0182 8 C5 1.7250 -2.1076 0.5764 C.3 1 UNK -0.0425 9 C6 -0.9948 0.7582 0.8107 C.ar 1 UNK -0.0504 10 C7 -1.5494 -0.6850 -0.9966 C.ar 1 UNK 0.0360 11 C8 -2.3489 0.8500 1.1131 C.ar 1 UNK -0.0431 12 C9 -3.2401 0.1480 0.3175 C.ar 1 UNK 0.0276 13 H 1.2924 -0.3655 1.3914 H 1 UNK 0.2037 14 H1 0.8856 -0.8137 -1.4494 H 1 UNK 0.0904 15 H2 0.8272 2.0117 -0.8046 H 1 UNK 0.0325 16 H3 1.7948 1.2647 -2.0107 H 1 UNK 0.0325 17 H4 2.4866 1.9291 0.8044 H 1 UNK 0.0319 18 H5 3.5520 1.8383 -0.5266 H 1 UNK 0.0319 19 H6 3.5747 -0.5912 -0.4502 H 1 UNK 0.0814 20 H7 3.6611 -0.1755 1.1919 H 1 UNK 0.0814 21 H8 2.1424 -2.5041 -0.3255 H 1 UNK 0.0778 22 H9 0.7278 -2.4755 0.6998 H 1 UNK 0.0778 23 H10 2.3230 -2.4117 1.4100 H 1 UNK 0.0778 24 H11 -0.2999 1.2665 1.3797 H 1 UNK 0.0623 25 H12 -1.2406 -1.2638 -1.7932 H 1 UNK 0.0834 26 H13 -2.6797 1.4229 1.9051 H 1 UNK 0.0633 27 H14 -4.2454 0.2156 0.5407 H 1 UNK 0.0829 @BOND 1 1 3 1 2 1 6 1 3 1 8 1 4 2 10 ar 5 2 12 ar 6 3 4 1 7 3 7 1 8 4 5 1 9 5 6 1 10 7 9 ar 11 7 10 ar 12 9 11 ar 13 11 12 ar 14 1 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 @MOLECULE FDBD00074 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5388 1.3731 0.3533 S.3 1 UNK -0.1269 2 O 1.2115 -0.8117 -0.3408 O.3 1 UNK -0.3536 3 N -2.1258 -0.3789 -0.9177 N.4 1 UNK 0.2373 4 C 0.2364 0.2575 -0.3179 C.3 1 UNK 0.1224 5 C1 -0.5365 0.2475 1.0369 C.3 1 UNK 0.0036 6 C2 -0.7886 -0.0228 -1.4504 C.3 1 UNK -0.0010 7 C3 -1.7254 1.2207 0.9573 C.3 1 UNK -0.0067 8 C4 -1.1378 -1.1591 1.2368 C.3 1 UNK -0.0067 9 C5 -2.6633 0.7836 -0.1784 C.3 1 UNK -0.0314 10 C6 -1.9893 -1.5207 0.0106 C.3 1 UNK -0.0314 11 C7 1.0238 1.5464 -0.6057 C.3 1 UNK 0.0305 12 C8 2.3712 -0.4258 0.4091 C.3 1 UNK 0.1024 13 C9 3.5851 -1.1098 -0.1931 C.3 1 UNK -0.0292 14 H -2.7527 -0.6310 -1.6818 H 1 UNK 0.2034 15 H1 0.1306 0.5203 1.8277 H 1 UNK 0.0334 16 H2 -0.8811 0.8540 -2.0566 H 1 UNK 0.0843 17 H3 -0.4296 -0.8536 -2.0211 H 1 UNK 0.0843 18 H4 -1.3656 2.2096 0.7633 H 1 UNK 0.0320 19 H5 -2.2580 1.2131 1.8853 H 1 UNK 0.0320 20 H6 -1.7513 -1.1652 2.1134 H 1 UNK 0.0320 21 H7 -0.3506 -1.8745 1.3526 H 1 UNK 0.0320 22 H8 -3.6128 0.5200 0.2386 H 1 UNK 0.0814 23 H9 -2.7577 1.5993 -0.8644 H 1 UNK 0.0814 24 H10 -1.5244 -2.3340 -0.5065 H 1 UNK 0.0814 25 H11 -2.9667 -1.7910 0.3519 H 1 UNK 0.0814 26 H12 1.2443 1.6298 -1.6494 H 1 UNK 0.0407 27 H13 0.4743 2.4261 -0.3429 H 1 UNK 0.0407 28 H14 2.2810 -0.7226 1.4332 H 1 UNK 0.0710 29 H15 3.6856 -0.8203 -1.2183 H 1 UNK 0.0263 30 H16 3.4631 -2.1711 -0.1325 H 1 UNK 0.0263 31 H17 4.4622 -0.8202 0.3470 H 1 UNK 0.0263 @BOND 1 1 11 1 2 1 12 1 3 2 4 1 4 2 12 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 6 1 10 4 11 1 11 5 7 1 12 5 8 1 13 7 9 1 14 8 10 1 15 12 13 1 16 3 14 1 17 5 15 1 18 6 16 1 19 6 17 1 20 7 18 1 21 7 19 1 22 8 20 1 23 8 21 1 24 9 22 1 25 9 23 1 26 10 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 @MOLECULE FDBD00075 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.0085 4.6295 -0.6891 Cl 1 UNK -0.0835 2 Cl1 -1.2003 -1.2874 2.3654 Cl 1 UNK -0.0829 3 O 2.1122 -2.9860 -1.7721 O.3 1 UNK -0.3636 4 O1 2.9711 -2.7568 0.6993 O.2 1 UNK -0.2705 5 N 2.5139 -0.5243 0.8464 N.am 1 UNK -0.2812 6 N1 0.2999 -1.6698 -0.8461 N.2 1 UNK -0.2428 7 C 0.6167 0.6924 -0.2086 C.ar 1 UNK 0.0232 8 C1 -0.1867 -0.5419 -0.4559 C.2 1 UNK 0.0793 9 C2 1.8367 0.6584 0.4852 C.ar 1 UNK 0.0428 10 C3 -1.6566 -0.5007 -0.2071 C.ar 1 UNK 0.0190 11 C4 1.7224 -1.7814 -1.1159 C.3 1 UNK 0.2246 12 C5 0.0677 1.9286 -0.5869 C.ar 1 UNK -0.0324 13 C6 2.4298 -1.7548 0.2281 C.2 1 UNK 0.2686 14 C7 2.4313 1.8659 0.8807 C.ar 1 UNK -0.0385 15 C8 0.6966 3.1206 -0.2293 C.ar 1 UNK 0.0417 16 C9 1.8684 3.0898 0.5190 C.ar 1 UNK -0.0416 17 C10 -2.1965 -0.8202 1.0342 C.ar 1 UNK 0.0501 18 C11 -2.4826 -0.1279 -1.2628 C.ar 1 UNK -0.0512 19 C12 -3.5776 -0.7664 1.2222 C.ar 1 UNK -0.0427 20 C13 -3.8637 -0.0742 -1.0745 C.ar 1 UNK -0.0611 21 C14 -4.4112 -0.3935 0.1679 C.ar 1 UNK -0.0603 22 H 1.6778 -3.0377 -2.6379 H 1 UNK 0.2125 23 H1 3.1127 -0.4656 1.6256 H 1 UNK 0.1550 24 H2 1.9806 -0.9759 -1.7712 H 1 UNK 0.0952 25 H3 -0.8073 1.9549 -1.1334 H 1 UNK 0.0639 26 H4 3.2948 1.8485 1.4456 H 1 UNK 0.0637 27 H5 2.3210 3.9716 0.8064 H 1 UNK 0.0633 28 H6 -2.0752 0.1079 -2.1812 H 1 UNK 0.0625 29 H7 -3.9827 -1.0025 2.1415 H 1 UNK 0.0632 30 H8 -4.4804 0.2018 -1.8546 H 1 UNK 0.0618 31 H9 -5.4330 -0.3539 0.3071 H 1 UNK 0.0618 @BOND 1 1 15 1 2 2 17 1 3 3 11 1 4 4 13 2 5 5 9 1 6 5 13 am 7 6 8 2 8 6 11 1 9 7 8 1 10 7 9 ar 11 7 12 ar 12 8 10 1 13 9 14 ar 14 10 17 ar 15 10 18 ar 16 11 13 1 17 12 15 ar 18 14 16 ar 19 15 16 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 3 22 1 25 5 23 1 26 11 24 1 27 12 25 1 28 14 26 1 29 16 27 1 30 18 28 1 31 19 29 1 32 20 30 1 33 21 31 1 @MOLECULE FDBD00076 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4051 -1.6514 -0.2187 O.3 1 UNK -0.4892 2 O1 -5.1788 -1.7685 -0.0636 O.3 1 UNK -0.3831 3 O2 5.5184 1.6842 0.4120 O.3 1 UNK -0.4679 4 O3 5.9798 -0.5026 -0.1601 O.2 1 UNK -0.2509 5 N -3.6623 1.5561 0.5338 N.4 1 UNK 0.2307 6 C -4.4553 -0.7868 0.6838 C.3 1 UNK 0.1285 7 C1 -4.4163 0.5051 -0.1359 C.3 1 UNK -0.0035 8 C2 -3.5930 2.7543 -0.2917 C.3 1 UNK -0.0283 9 C3 -3.0691 -1.3426 1.0028 C.3 1 UNK 0.1204 10 C4 -3.3087 3.9644 0.5924 C.3 1 UNK -0.0219 11 C5 -2.5203 2.5956 -1.3655 C.3 1 UNK -0.0219 12 C6 1.7383 -1.2922 -0.2347 C.ar 1 UNK -0.0466 13 C7 3.2238 -1.1629 -0.2410 C.3 1 UNK -0.0176 14 C8 -1.0410 -1.5334 -0.2242 C.ar 1 UNK 0.1206 15 C9 1.0719 -1.6300 0.9432 C.ar 1 UNK -0.0551 16 C10 1.0149 -1.0749 -1.4074 C.ar 1 UNK -0.0551 17 C11 -0.3176 -1.7507 0.9486 C.ar 1 UNK -0.0197 18 C12 -0.3746 -1.1956 -1.4022 C.ar 1 UNK -0.0197 19 C13 3.6846 0.2637 0.0845 C.3 1 UNK 0.0489 20 C14 5.1903 0.3981 0.0883 C.2 1 UNK 0.3071 21 C15 6.9201 1.9703 0.4555 C.3 1 UNK 0.0817 22 H -6.0626 -1.4284 -0.2735 H 1 UNK 0.2102 23 H1 -2.7162 1.2225 0.7180 H 1 UNK 0.2017 24 H2 -4.1347 1.7895 1.4072 H 1 UNK 0.2017 25 H3 -4.9253 -0.5600 1.6179 H 1 UNK 0.0681 26 H4 -3.9582 0.3004 -1.0810 H 1 UNK 0.0841 27 H5 -5.4224 0.8482 -0.2585 H 1 UNK 0.0841 28 H6 -4.5309 2.9028 -0.7849 H 1 UNK 0.0845 29 H7 -2.5048 -0.6121 1.5440 H 1 UNK 0.0725 30 H8 -3.1606 -2.2259 1.5997 H 1 UNK 0.0725 31 H9 -2.3724 3.8288 1.0922 H 1 UNK 0.0284 32 H10 -4.0886 4.0673 1.3177 H 1 UNK 0.0284 33 H11 -3.2657 4.8459 -0.0126 H 1 UNK 0.0284 34 H12 -1.5688 2.4452 -0.8997 H 1 UNK 0.0284 35 H13 -2.4864 3.4785 -1.9690 H 1 UNK 0.0284 36 H14 -2.7536 1.7518 -1.9807 H 1 UNK 0.0284 37 H15 3.5884 -1.4296 -1.2110 H 1 UNK 0.0318 38 H16 3.6125 -1.8132 0.5145 H 1 UNK 0.0318 39 H17 1.6071 -1.7906 1.8108 H 1 UNK 0.0621 40 H18 1.5078 -0.8248 -2.2789 H 1 UNK 0.0621 41 H19 -0.8105 -2.0007 1.8201 H 1 UNK 0.0654 42 H20 -0.9097 -1.0350 -2.2699 H 1 UNK 0.0654 43 H21 3.3135 0.5321 1.0516 H 1 UNK 0.0381 44 H22 3.3020 0.9110 -0.6768 H 1 UNK 0.0381 45 H23 7.0665 2.9976 0.7165 H 1 UNK 0.0661 46 H24 7.3527 1.7811 -0.5047 H 1 UNK 0.0661 47 H25 7.3890 1.3461 1.1872 H 1 UNK 0.0661 @BOND 1 1 9 1 2 1 14 1 3 2 6 1 4 3 20 1 5 3 21 1 6 4 20 2 7 5 7 1 8 5 8 1 9 6 7 1 10 6 9 1 11 8 10 1 12 8 11 1 13 12 13 1 14 12 15 ar 15 12 16 ar 16 13 19 1 17 14 17 ar 18 14 18 ar 19 15 17 ar 20 16 18 ar 21 19 20 1 22 2 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 11 34 1 35 11 35 1 36 11 36 1 37 13 37 1 38 13 38 1 39 15 39 1 40 16 40 1 41 17 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 21 45 1 46 21 46 1 47 21 47 1 @MOLECULE FDBD00077 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.1242 -18.1743 -0.1558 C.ar 1 UNK 0.0000 2 N 5.2205 -19.4693 0.2093 N.ar 1 UNK 0.0000 3 C1 3.8619 -17.6081 -0.3523 C.ar 1 UNK 0.0000 4 C2 4.1175 -20.2306 0.3578 C.ar 1 UNK 0.0000 5 N1 2.7579 -18.3666 -0.1972 N.ar 1 UNK 0.0000 6 C3 2.8571 -19.6682 0.1423 C.ar 1 UNK 0.0000 7 C4 6.3764 -17.3531 -0.3507 C.2 1 UNK 0.0000 8 N2 7.5715 -17.9397 -0.1436 N.am 1 UNK 0.0000 9 O 6.2674 -16.1861 -0.6923 O.2 1 UNK 0.0000 10 C5 8.7827 -17.1610 -0.3248 C.3 1 UNK 0.0000 11 C6 9.9760 -18.0607 -0.4870 C.2 1 UNK 0.0000 12 C7 8.9792 -16.2005 0.8670 C.3 1 UNK 0.0000 13 C8 10.2235 -15.3421 0.6573 C.ar 1 UNK 0.0000 14 C9 11.3615 -15.5663 1.4363 C.ar 1 UNK 0.0000 15 C10 10.2302 -14.3410 -0.3177 C.ar 1 UNK 0.0000 16 C11 12.5315 -14.8443 1.1881 C.ar 1 UNK 0.0000 17 C12 11.3927 -13.6016 -0.5484 C.ar 1 UNK 0.0000 18 C13 12.5494 -13.8687 0.1889 C.ar 1 UNK 0.0000 19 O1 9.8967 -19.2519 -0.2307 O.2 1 UNK 0.0000 20 N3 11.1002 -17.4622 -0.9235 N.am 1 UNK 0.0000 21 C14 12.3151 -18.2408 -1.0566 C.3 1 UNK 0.0000 22 C15 13.5131 -17.2854 -0.9068 C.3 1 UNK 0.0000 23 C16 14.6303 -17.9681 -0.0972 C.3 1 UNK 0.0000 24 C17 15.8886 -17.0813 -0.1186 C.3 1 UNK 0.0000 25 C18 14.1748 -18.1683 1.3604 C.3 1 UNK 0.0000 26 B 12.3468 -20.1591 0.2886 B 1 UNK 0.0000 27 O2 11.3095 -18.3775 2.2293 O.3 1 UNK 0.0000 28 O3 12.3238 -20.6960 0.6988 O.3 1 UNK 0.0000 29 H 3.7750 -16.6139 -0.6150 H 1 UNK 0.0000 30 H1 4.2039 -21.2226 0.6290 H 1 UNK 0.0000 31 H2 2.0072 -20.2450 0.2422 H 1 UNK 0.0000 32 H3 7.6225 -18.8848 0.1273 H 1 UNK 0.0000 33 H4 8.6847 -16.5806 -1.2183 H 1 UNK 0.0000 34 H5 9.0915 -16.7711 1.7652 H 1 UNK 0.0000 35 H6 8.1246 -15.5612 0.9427 H 1 UNK 0.0000 36 H7 11.3378 -16.2653 2.1951 H 1 UNK 0.0000 37 H8 9.3777 -14.1483 -0.8664 H 1 UNK 0.0000 38 H9 13.3816 -15.0317 1.7425 H 1 UNK 0.0000 39 H10 11.3973 -12.8577 -1.2637 H 1 UNK 0.0000 40 H11 13.4172 -13.3448 -0.0050 H 1 UNK 0.0000 41 H12 11.0969 -16.5042 -1.1502 H 1 UNK 0.0000 42 H13 12.3749 -18.6746 -2.0329 H 1 UNK 0.0000 43 H14 13.1979 -16.3983 -0.3982 H 1 UNK 0.0000 44 H15 13.8857 -17.0330 -1.8776 H 1 UNK 0.0000 45 H16 14.8490 -18.9207 -0.5326 H 1 UNK 0.0000 46 H17 15.6626 -16.1309 0.3180 H 1 UNK 0.0000 47 H18 16.2096 -16.9420 -1.1298 H 1 UNK 0.0000 48 H19 16.6681 -17.5547 0.4410 H 1 UNK 0.0000 49 H20 13.9552 -17.2175 1.7992 H 1 UNK 0.0000 50 H21 14.9551 -18.6457 1.9156 H 1 UNK 0.0000 51 H22 13.2977 -18.7809 1.3790 H 1 UNK 0.0000 52 H23 11.2462 -17.4871 1.8498 H 1 UNK 0.0000 53 H24 12.6509 -21.4777 0.2268 H 1 UNK 0.0000 @BOND 1 1 7 1 2 1 2 ar 3 1 3 ar 4 2 4 ar 5 3 5 ar 6 4 6 ar 7 6 5 ar 8 7 8 am 9 7 9 2 10 8 10 1 11 10 11 1 12 10 12 1 13 11 19 2 14 11 20 am 15 12 13 1 16 13 14 ar 17 13 15 ar 18 14 16 ar 19 15 17 ar 20 16 18 ar 21 18 17 ar 22 20 21 1 23 21 22 1 24 21 26 1 25 22 23 1 26 23 24 1 27 23 25 1 28 26 27 1 29 26 28 1 30 3 29 1 31 4 30 1 32 6 31 1 33 8 32 1 34 10 33 1 35 12 34 1 36 12 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 20 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 24 48 1 50 25 49 1 51 25 50 1 52 25 51 1 53 27 52 1 54 28 53 1 @MOLECULE FDBD00078 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4322 -0.7800 0.3294 Cl 1 UNK -0.0921 2 O -0.5334 0.2908 -1.5661 O.3 1 UNK -0.3730 3 C -0.5762 0.0971 -0.1512 C.3 1 UNK 0.1456 4 C1 -1.1128 1.3857 0.5103 C.3 1 UNK -0.0117 5 C2 -0.2074 2.6017 0.3339 C.3 1 UNK -0.0614 6 C3 0.7971 -0.2615 0.3771 C.2 1 UNK -0.0297 7 C4 -1.4858 -1.0310 0.1402 C.1 1 UNK -0.0667 8 C5 1.9157 -0.3589 -0.3497 C.2 1 UNK 0.0043 9 C6 -2.2295 -1.9439 0.3760 C.1 1 UNK -0.1160 10 H 0.0605 1.0291 -1.7736 H 1 UNK 0.2117 11 H1 -1.2283 1.2022 1.5581 H 1 UNK 0.0303 12 H2 -2.0384 1.6180 0.0263 H 1 UNK 0.0303 13 H3 0.7355 2.4156 0.8042 H 1 UNK 0.0231 14 H4 -0.6674 3.4570 0.7831 H 1 UNK 0.0231 15 H5 -0.0556 2.7850 -0.7093 H 1 UNK 0.0231 16 H6 0.8770 -0.4475 1.3891 H 1 UNK 0.0619 17 H7 1.8635 -0.1724 -1.3634 H 1 UNK 0.0744 18 H8 -2.8451 -2.6995 0.5712 H 1 UNK 0.1229 @BOND 1 1 8 1 2 2 3 1 3 3 4 1 4 3 6 1 5 3 7 1 6 4 5 1 7 6 8 2 8 7 9 3 9 2 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 8 17 1 17 9 18 1 @MOLECULE FDBD00079 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.0203 -5.8283 0.6874 C.ar 1 UNK -0.0416 2 C1 4.5609 -6.8881 1.4736 C.ar 1 UNK -0.0548 3 C2 4.2156 -5.3135 -0.3321 C.ar 1 UNK -0.0133 4 C3 3.3005 -7.4404 1.2323 C.ar 1 UNK -0.0163 5 C4 2.9552 -5.8658 -0.5733 C.ar 1 UNK 0.1585 6 C5 2.4980 -6.9303 0.2086 C.ar 1 UNK 0.1582 7 O 2.1580 -5.3553 -1.5910 O.3 1 UNK -0.5033 8 O1 1.2451 -7.4830 -0.0304 O.3 1 UNK -0.5033 9 C6 6.4012 -5.2320 0.9425 C.3 1 UNK -0.0030 10 C7 7.4821 -5.9958 0.1507 C.3 1 UNK 0.0732 11 C8 8.8189 -5.4012 0.5079 C.2 1 UNK 0.0631 12 O2 9.5406 -6.0092 1.3437 O.co2 1 UNK -0.5479 13 O3 9.1696 -4.3324 -0.0617 O.co2 1 UNK -0.5479 14 C9 7.2160 -5.8380 -1.3611 C.3 1 UNK -0.0400 15 N 7.4267 -7.4227 0.5154 N.3 1 UNK -0.2476 16 N1 8.3685 -8.1523 -0.2134 N.3 1 UNK -0.2696 17 O4 10.2750 -6.5637 -1.9010 O.3 1 UNK -0.4105 18 H 5.1522 -7.2626 2.2320 H 1 UNK 0.0621 19 H1 4.5522 -4.5253 -0.9070 H 1 UNK 0.0658 20 H2 2.9621 -8.2254 1.8104 H 1 UNK 0.0655 21 H3 2.4661 -4.6416 -2.1142 H 1 UNK 0.2923 22 H4 0.9399 -8.1966 0.4946 H 1 UNK 0.2923 23 H5 6.6224 -5.2938 1.9875 H 1 UNK 0.0335 24 H6 6.3985 -4.2111 0.6222 H 1 UNK 0.0335 25 H7 7.2566 -4.8016 -1.6241 H 1 UNK 0.0252 26 H8 6.2474 -6.2278 -1.5954 H 1 UNK 0.0252 27 H9 7.9595 -6.3752 -1.9121 H 1 UNK 0.0252 28 H10 6.4942 -7.7842 0.3149 H 1 UNK 0.1413 29 H11 9.3029 -7.7942 -0.0159 H 1 UNK 0.1368 30 H12 8.1727 -8.0602 -1.2102 H 1 UNK 0.1368 31 H13 11.2450 -6.5637 -1.9010 H 1 UNK 0.2052 32 H14 9.9517 -5.7046 -1.5874 H 1 UNK 0.2052 @BOND 1 1 9 1 2 1 2 ar 3 1 3 ar 4 2 4 ar 5 3 5 ar 6 5 7 1 7 4 6 ar 8 6 5 ar 9 6 8 1 10 9 10 1 11 10 11 1 12 10 14 1 13 10 15 1 14 11 12 ar 15 11 13 ar 16 15 16 1 17 2 18 1 18 3 19 1 19 4 20 1 20 7 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 14 25 1 25 14 26 1 26 14 27 1 27 15 28 1 28 16 29 1 29 16 30 1 30 17 31 1 31 17 32 1 @MOLECULE FDBD00080 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3888 0.0526 -0.5981 N.4 1 UNK 0.2228 2 C 2.0831 0.0002 0.0827 C.3 1 UNK -0.0152 3 C1 0.9797 -0.0013 -1.0080 C.3 1 UNK 0.0177 4 C2 1.9984 1.2309 0.9959 C.3 1 UNK -0.0188 5 C3 2.0660 -1.2787 0.9310 C.3 1 UNK -0.0188 6 C4 -0.4494 -0.0010 -0.5158 C.ar 1 UNK -0.0418 7 C5 -1.0899 -1.2087 -0.2940 C.ar 1 UNK -0.0584 8 C6 -1.0902 1.2072 -0.2966 C.ar 1 UNK -0.0584 9 C7 -2.4089 -1.2084 0.1598 C.ar 1 UNK -0.0615 10 C8 -2.4090 1.2076 0.1574 C.ar 1 UNK -0.0615 11 C9 -3.0685 -0.0003 0.3855 C.ar 1 UNK -0.0617 12 H 3.4383 0.8928 -1.1743 H 1 UNK 0.1999 13 H1 3.4975 -0.7718 -1.1889 H 1 UNK 0.1999 14 H2 4.1344 0.0731 0.0976 H 1 UNK 0.1999 15 H3 1.1171 -0.8756 -1.6093 H 1 UNK 0.0371 16 H4 1.0995 0.9217 -1.5359 H 1 UNK 0.0371 17 H5 2.0107 2.1191 0.3994 H 1 UNK 0.0287 18 H6 2.8346 1.2379 1.6634 H 1 UNK 0.0287 19 H7 1.0908 1.1936 1.5615 H 1 UNK 0.0287 20 H8 2.1252 -2.1330 0.2895 H 1 UNK 0.0287 21 H9 1.1585 -1.3195 1.4965 H 1 UNK 0.0287 22 H10 2.9023 -1.2752 1.5985 H 1 UNK 0.0287 23 H11 -0.5966 -2.0993 -0.4627 H 1 UNK 0.0620 24 H12 -0.5971 2.0976 -0.4674 H 1 UNK 0.0620 25 H13 -2.8967 -2.1020 0.3286 H 1 UNK 0.0618 26 H14 -2.8969 2.1015 0.3246 H 1 UNK 0.0618 27 H15 -4.0444 -0.0000 0.7212 H 1 UNK 0.0618 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 6 7 ar 7 6 8 ar 8 7 9 ar 9 8 10 ar 10 9 11 ar 11 10 11 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 5 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 @MOLECULE FDBD00081 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3001 -0.0961 3.4236 O.2 1 UNK -0.2747 2 N -3.8311 0.3552 -0.4995 N.4 1 UNK 0.2288 3 N1 3.0729 -0.3912 1.9869 N.am 1 UNK -0.3283 4 C 0.8701 -0.0412 1.0691 C.3 1 UNK 0.0977 5 C1 -0.5981 0.0807 1.4799 C.3 1 UNK -0.0261 6 C2 1.3147 1.1406 0.2099 C.ar 1 UNK -0.0204 7 C3 1.0958 -1.2109 0.1135 C.ar 1 UNK -0.0204 8 C4 1.7452 0.6920 -1.0596 C.ar 1 UNK -0.0131 9 C5 1.6114 -0.7476 -1.1185 C.ar 1 UNK -0.0131 10 C6 -1.5077 0.1658 0.2578 C.3 1 UNK -0.0110 11 C7 1.7466 -0.1815 2.2823 C.2 1 UNK 0.2254 12 C8 -2.9744 0.2538 0.6760 C.3 1 UNK -0.0334 13 C9 1.3331 2.4881 0.5381 C.ar 1 UNK -0.0567 14 C10 0.8632 -2.5607 0.3307 C.ar 1 UNK -0.0567 15 C11 2.1981 1.5928 -2.0103 C.ar 1 UNK -0.0537 16 C12 1.8978 -1.6360 -2.1427 C.ar 1 UNK -0.0537 17 C13 1.7895 3.3947 -0.4203 C.ar 1 UNK -0.0614 18 C14 1.1519 -3.4549 -0.7017 C.ar 1 UNK -0.0614 19 C15 2.2178 2.9514 -1.6821 C.ar 1 UNK -0.0612 20 C16 1.6645 -2.9970 -1.9264 C.ar 1 UNK -0.0612 21 C17 -5.2336 0.4296 -0.1152 C.3 1 UNK -0.0284 22 C18 -5.6330 -0.8150 0.6726 C.3 1 UNK -0.0219 23 C19 -6.0947 0.5873 -1.3643 C.3 1 UNK -0.0219 24 H -3.6892 -0.4657 -1.0880 H 1 UNK 0.2016 25 H1 -3.5870 1.2048 -1.0084 H 1 UNK 0.2016 26 H2 3.7285 -0.4959 2.7138 H 1 UNK 0.1450 27 H3 3.3670 -0.4366 1.0484 H 1 UNK 0.1450 28 H4 -0.7231 0.9643 2.0703 H 1 UNK 0.0283 29 H5 -0.8661 -0.7895 2.0418 H 1 UNK 0.0283 30 H6 -1.3670 -0.7068 -0.3453 H 1 UNK 0.0317 31 H7 -1.2561 1.0465 -0.2954 H 1 UNK 0.0317 32 H8 -3.2368 -0.6236 1.2293 H 1 UNK 0.0814 33 H9 -3.1115 1.1246 1.2825 H 1 UNK 0.0814 34 H10 1.0178 2.8118 1.4659 H 1 UNK 0.0621 35 H11 0.4867 -2.8952 1.2315 H 1 UNK 0.0621 36 H12 2.5132 1.2685 -2.9380 H 1 UNK 0.0624 37 H13 2.2742 -1.3009 -3.0433 H 1 UNK 0.0624 38 H14 1.8124 4.4024 -0.1990 H 1 UNK 0.0618 39 H15 0.9867 -4.4642 -0.5633 H 1 UNK 0.0618 40 H16 2.5516 3.6380 -2.3765 H 1 UNK 0.0618 41 H17 1.8717 -3.6745 -2.6767 H 1 UNK 0.0618 42 H18 -5.3862 1.2799 0.5161 H 1 UNK 0.0845 43 H19 -5.4903 -1.6834 0.0640 H 1 UNK 0.0284 44 H20 -6.6624 -0.7430 0.9555 H 1 UNK 0.0284 45 H21 -5.0263 -0.8913 1.5507 H 1 UNK 0.0284 46 H22 -5.9515 -0.2575 -2.0052 H 1 UNK 0.0284 47 H23 -5.8118 1.4799 -1.8821 H 1 UNK 0.0284 48 H24 -7.1248 0.6501 -1.0818 H 1 UNK 0.0284 @BOND 1 1 11 2 2 2 12 1 3 2 21 1 4 3 11 am 5 4 5 1 6 4 6 1 7 4 7 1 8 4 11 1 9 5 10 1 10 6 8 ar 11 6 13 ar 12 7 9 ar 13 7 14 ar 14 8 9 1 15 8 15 ar 16 9 16 ar 17 10 12 1 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 20 ar 22 17 19 ar 23 18 20 ar 24 21 22 1 25 21 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 5 28 1 31 5 29 1 32 10 30 1 33 10 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 @MOLECULE FDBD00082 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2421 1.4059 1.6782 O.3 1 UNK -0.3835 2 O1 3.5426 -0.4131 -1.6077 O.3 1 UNK -0.4951 3 N -2.3974 -2.3616 0.0088 N.4 1 UNK 0.2312 4 C -1.5979 -0.0487 -0.2112 C.3 1 UNK 0.0321 5 C1 -0.6980 1.0757 0.3899 C.3 1 UNK 0.0987 6 C2 -3.0394 0.4487 -0.4414 C.3 1 UNK -0.0424 7 C3 -0.7842 2.3543 -0.4812 C.3 1 UNK -0.0194 8 C4 -3.0802 1.7118 -1.2951 C.3 1 UNK -0.0524 9 C5 -2.2237 2.8207 -0.6986 C.3 1 UNK -0.0501 10 C6 -1.6466 -1.3078 0.6675 C.3 1 UNK -0.0265 11 C7 0.7637 0.6314 0.5226 C.ar 1 UNK -0.0122 12 C8 1.4939 0.3076 -0.6172 C.ar 1 UNK -0.0140 13 C9 1.3514 0.5554 1.7820 C.ar 1 UNK -0.0556 14 C10 -2.4472 -3.5662 0.8432 C.3 1 UNK -0.0433 15 C11 -1.8140 -2.6794 -1.2981 C.3 1 UNK -0.0433 16 C12 2.8237 -0.0960 -0.4964 C.ar 1 UNK 0.1204 17 C13 2.6810 0.1520 1.9027 C.ar 1 UNK -0.0580 18 C14 3.4173 -0.1735 0.7636 C.ar 1 UNK -0.0199 19 C15 4.8969 -0.8170 -1.4117 C.3 1 UNK 0.0788 20 H -2.1657 1.6845 1.5773 H 1 UNK 0.2106 21 H1 -3.3494 -2.0239 -0.1331 H 1 UNK 0.2028 22 H2 -1.1467 -0.3073 -1.1463 H 1 UNK 0.0384 23 H3 -3.4877 0.6586 0.5072 H 1 UNK 0.0271 24 H4 -3.5739 -0.3185 -0.9617 H 1 UNK 0.0271 25 H5 -0.3423 2.1504 -1.4341 H 1 UNK 0.0296 26 H6 -0.2650 3.1344 0.0354 H 1 UNK 0.0296 27 H7 -4.0922 2.0529 -1.3621 H 1 UNK 0.0265 28 H8 -2.6918 1.4736 -2.2632 H 1 UNK 0.0265 29 H9 -2.2221 3.6571 -1.3659 H 1 UNK 0.0266 30 H10 -2.6372 3.0939 0.2497 H 1 UNK 0.0266 31 H11 -0.6487 -1.6482 0.8499 H 1 UNK 0.0818 32 H12 -2.1295 -1.0656 1.5911 H 1 UNK 0.0818 33 H13 1.0530 0.3659 -1.5485 H 1 UNK 0.0658 34 H14 0.8051 0.7967 2.6237 H 1 UNK 0.0621 35 H15 -1.4542 -3.9323 1.0007 H 1 UNK 0.0777 36 H16 -3.0302 -4.3167 0.3516 H 1 UNK 0.0777 37 H17 -2.8935 -3.3287 1.7862 H 1 UNK 0.0777 38 H18 -0.8138 -3.0355 -1.1651 H 1 UNK 0.0777 39 H19 -1.8013 -1.7993 -1.9066 H 1 UNK 0.0777 40 H20 -2.4011 -3.4353 -1.7765 H 1 UNK 0.0777 41 H21 3.1201 0.0943 2.8348 H 1 UNK 0.0619 42 H22 4.4012 -0.4717 0.8530 H 1 UNK 0.0654 43 H23 5.3444 -1.0360 -2.3586 H 1 UNK 0.0660 44 H24 4.9228 -1.6906 -0.7945 H 1 UNK 0.0660 45 H25 5.4392 -0.0273 -0.9350 H 1 UNK 0.0660 @BOND 1 1 5 1 2 2 16 1 3 2 19 1 4 3 10 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 10 1 10 5 7 1 11 5 11 1 12 6 8 1 13 7 9 1 14 8 9 1 15 11 12 ar 16 11 13 ar 17 12 16 ar 18 13 17 ar 19 16 18 ar 20 17 18 ar 21 1 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE FDBD00083 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6129 0.2039 1.0380 O.3 1 UNK -0.3094 2 O1 1.2876 -0.4886 -1.8957 O.3 1 UNK -0.3803 3 O2 4.0666 -1.5204 0.1480 O.3 1 UNK -0.3862 4 O3 2.3692 2.8702 0.7606 O.3 1 UNK -0.3924 5 N -0.2806 -1.0797 0.3796 N.ar 1 UNK -0.1333 6 N1 -2.3558 -1.9098 0.3990 N.ar 1 UNK -0.2989 7 N2 -0.7770 1.2504 -0.1005 N.ar 1 UNK -0.1731 8 N3 -3.1780 1.6214 -0.3326 N.ar 1 UNK -0.2186 9 N4 -4.7790 -0.1421 -0.0998 N.pl3 1 UNK -0.3412 10 C 1.9227 -1.2106 -0.8484 C.3 1 UNK 0.1728 11 C1 1.1744 -1.0427 0.4706 C.3 1 UNK 0.2980 12 C2 3.2532 -0.5617 -0.5248 C.3 1 UNK 0.1183 13 C3 2.8814 0.5577 0.4498 C.3 1 UNK 0.1169 14 C4 2.7219 1.9137 -0.2234 C.3 1 UNK 0.0732 15 C5 -1.1188 -0.0277 0.1217 C.ar 1 UNK 0.3369 16 C6 -1.0764 -2.1880 0.5378 C.ar 1 UNK 0.2499 17 C7 -2.3969 -0.5631 0.1387 C.ar 1 UNK 0.1769 18 C8 -3.4497 0.3146 -0.0999 C.ar 1 UNK 0.1499 19 C9 -1.8778 2.0025 -0.3186 C.ar 1 UNK 0.1247 20 H 0.4357 -0.9031 -2.1038 H 1 UNK 0.2103 21 H1 4.3041 -2.2316 -0.4673 H 1 UNK 0.2100 22 H2 2.2645 3.7397 0.3435 H 1 UNK 0.2095 23 H3 -3.1161 -2.5315 0.4670 H 1 UNK 0.1712 24 H4 -5.5160 0.4881 -0.2699 H 1 UNK 0.1438 25 H5 -4.9731 -1.0922 0.0703 H 1 UNK 0.1438 26 H6 1.9801 -2.2263 -1.1799 H 1 UNK 0.0716 27 H7 1.4080 -1.8869 1.0851 H 1 UNK 0.1445 28 H8 3.7821 -0.2073 -1.3847 H 1 UNK 0.0649 29 H9 3.6716 0.6495 1.1654 H 1 UNK 0.0648 30 H10 3.6441 2.1966 -0.6864 H 1 UNK 0.0584 31 H11 1.9589 1.8619 -0.9718 H 1 UNK 0.0584 32 H12 -0.7127 -3.1319 0.7423 H 1 UNK 0.1600 33 H13 -1.7049 3.0038 -0.4992 H 1 UNK 0.1050 @BOND 1 1 11 1 2 1 13 1 3 2 10 1 4 3 12 1 5 4 14 1 6 5 11 1 7 5 15 ar 8 5 16 ar 9 6 16 ar 10 6 17 ar 11 7 15 ar 12 7 19 ar 13 8 18 ar 14 8 19 ar 15 9 18 1 16 10 11 1 17 10 12 1 18 12 13 1 19 13 14 1 20 15 17 ar 21 17 18 ar 22 2 20 1 23 3 21 1 24 4 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 19 33 1 @MOLECULE FDBD00084 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7506 0.1789 0.0513 O.3 1 UNK -0.3792 2 O1 2.3292 1.6517 0.3725 O.3 1 UNK -0.4892 3 O2 4.9845 1.1348 1.0158 O.3 1 UNK -0.3831 4 N 2.9386 -1.8105 0.0938 N.4 1 UNK 0.2307 5 C -4.2498 -1.9439 0.9992 C.3 1 UNK -0.0175 6 C1 -3.7819 -3.3515 0.7947 C.3 1 UNK -0.0478 7 C2 -2.8708 -2.3405 1.4269 C.3 1 UNK -0.0478 8 C3 -4.4116 -1.0562 -0.1867 C.3 1 UNK 0.0505 9 C4 -3.8784 1.0607 -1.0568 C.3 1 UNK 0.0516 10 C5 -3.1518 2.3745 -0.7531 C.3 1 UNK -0.0041 11 C6 -1.7032 2.1832 -0.4557 C.ar 1 UNK -0.0450 12 C7 3.9843 0.1329 1.2209 C.3 1 UNK 0.1285 13 C8 3.9597 -0.7769 -0.0097 C.3 1 UNK -0.0035 14 C9 2.8987 -2.6258 -1.1127 C.3 1 UNK -0.0283 15 C10 2.6497 0.8255 1.4876 C.3 1 UNK 0.1204 16 C11 -0.7679 2.2224 -1.4899 C.ar 1 UNK -0.0550 17 C12 -1.2835 1.9654 0.8564 C.ar 1 UNK -0.0550 18 C13 0.9991 1.8269 0.0989 C.ar 1 UNK 0.1206 19 C14 1.8550 -3.7258 -0.9478 C.3 1 UNK -0.0219 20 C15 2.5916 -1.7565 -2.3288 C.3 1 UNK -0.0219 21 C16 0.5873 2.0436 -1.2118 C.ar 1 UNK -0.0197 22 C17 0.0716 1.7868 1.1346 C.ar 1 UNK -0.0197 23 H 5.8389 0.7085 0.8450 H 1 UNK 0.2102 24 H1 2.0291 -1.3689 0.2284 H 1 UNK 0.2017 25 H2 3.1637 -2.4123 0.8860 H 1 UNK 0.2017 26 H3 -5.0895 -1.4892 1.4820 H 1 UNK 0.0323 27 H4 -3.5800 -3.7102 -0.1929 H 1 UNK 0.0269 28 H5 -4.1475 -4.3185 1.0709 H 1 UNK 0.0269 29 H6 -2.6329 -2.4114 2.4677 H 1 UNK 0.0269 30 H7 -1.8832 -1.9812 1.2259 H 1 UNK 0.0269 31 H8 -3.9851 -1.5289 -1.0467 H 1 UNK 0.0562 32 H9 -5.4524 -0.8761 -0.3575 H 1 UNK 0.0562 33 H10 -4.9143 1.2597 -1.2361 H 1 UNK 0.0563 34 H11 -3.4459 0.6072 -1.9241 H 1 UNK 0.0563 35 H12 -3.6164 2.8331 0.0947 H 1 UNK 0.0335 36 H13 -3.2211 2.9882 -1.6268 H 1 UNK 0.0335 37 H14 4.1942 -0.4825 2.0707 H 1 UNK 0.0681 38 H15 3.7607 -0.1807 -0.8757 H 1 UNK 0.0841 39 H16 4.9117 -1.2600 -0.0816 H 1 UNK 0.0841 40 H17 3.8547 -3.0805 -1.2681 H 1 UNK 0.0845 41 H18 1.8839 0.0904 1.6222 H 1 UNK 0.0725 42 H19 2.7208 1.4221 2.3730 H 1 UNK 0.0725 43 H20 -1.0785 2.3837 -2.4607 H 1 UNK 0.0621 44 H21 -1.9755 1.9364 1.6214 H 1 UNK 0.0621 45 H22 0.8930 -3.2842 -0.7915 H 1 UNK 0.0284 46 H23 2.1089 -4.3350 -0.1056 H 1 UNK 0.0284 47 H24 1.8309 -4.3299 -1.8306 H 1 UNK 0.0284 48 H25 1.6383 -1.2878 -2.2006 H 1 UNK 0.0284 49 H26 2.5739 -2.3663 -3.2078 H 1 UNK 0.0284 50 H27 3.3473 -1.0059 -2.4306 H 1 UNK 0.0284 51 H28 1.2812 2.0720 -1.9751 H 1 UNK 0.0654 52 H29 0.3846 1.6256 2.1047 H 1 UNK 0.0654 @BOND 1 1 8 1 2 1 9 1 3 2 15 1 4 2 18 1 5 3 12 1 6 4 13 1 7 4 14 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 7 1 12 9 10 1 13 10 11 1 14 11 16 ar 15 11 17 ar 16 12 13 1 17 12 15 1 18 14 19 1 19 14 20 1 20 16 21 ar 21 17 22 ar 22 18 21 ar 23 18 22 ar 24 3 23 1 25 4 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 19 45 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 21 51 1 53 22 52 1 @MOLECULE FDBD00085 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1203 0.8123 -2.3583 F 1 UNK -0.2050 2 F1 0.0743 4.5194 0.5816 F 1 UNK -0.2054 3 O -0.0390 -1.7461 1.0352 O.3 1 UNK -0.3728 4 N 2.5378 -1.2646 -0.2988 N.ar 1 UNK -0.0925 5 N1 -2.5840 -1.2224 -0.3378 N.ar 1 UNK -0.0925 6 N2 3.1935 -0.1262 -0.5079 N.ar 1 UNK -0.1508 7 N3 -3.1060 -2.1001 0.5126 N.ar 1 UNK -0.1508 8 N4 4.2912 -1.5100 0.9456 N.ar 1 UNK -0.1769 9 N5 -4.3879 -0.2176 0.3002 N.ar 1 UNK -0.1769 10 C -0.0448 -1.0408 -0.2311 C.3 1 UNK 0.2166 11 C1 1.2615 -1.5086 -0.9709 C.3 1 UNK 0.2142 12 C2 -1.3185 -1.5229 -1.0139 C.3 1 UNK 0.2142 13 C3 -0.0121 0.4352 -0.0179 C.ar 1 UNK 0.0317 14 C4 0.0701 1.2987 -1.1102 C.ar 1 UNK 0.1324 15 C5 -0.0651 0.9512 1.2770 C.ar 1 UNK -0.0500 16 C6 0.0999 2.6786 -0.9077 C.ar 1 UNK 0.0092 17 C7 -0.0353 2.3308 1.4795 C.ar 1 UNK -0.0259 18 C8 3.1775 -2.0854 0.5558 C.ar 1 UNK 0.2921 19 C9 -3.3303 -0.1116 -0.4703 C.ar 1 UNK 0.2921 20 C10 0.0471 3.1946 0.3873 C.ar 1 UNK 0.1261 21 C11 4.2581 -0.3221 0.2729 C.ar 1 UNK 0.1544 22 C12 -4.2084 -1.4422 0.8772 C.ar 1 UNK 0.1544 23 H -0.0606 -2.7022 0.8729 H 1 UNK 0.2111 24 H1 2.9599 0.6425 -1.0769 H 1 UNK 0.2377 25 H2 -2.7742 -2.9834 0.7934 H 1 UNK 0.2377 26 H3 1.1795 -2.5633 -1.1317 H 1 UNK 0.1090 27 H4 1.3013 -0.9142 -1.8597 H 1 UNK 0.1090 28 H5 -1.3264 -1.0441 -1.9708 H 1 UNK 0.1090 29 H6 -1.2520 -2.5884 -1.0864 H 1 UNK 0.1090 30 H7 -0.1264 0.3122 2.0851 H 1 UNK 0.0623 31 H8 0.1610 3.3176 -1.7158 H 1 UNK 0.0675 32 H9 -0.0742 2.7126 2.4375 H 1 UNK 0.0646 33 H10 2.8461 -3.0156 0.8556 H 1 UNK 0.1643 34 H11 -3.1081 0.6923 -1.0780 H 1 UNK 0.1643 35 H12 5.0091 0.3801 0.3626 H 1 UNK 0.1082 36 H13 -4.8829 -1.8343 1.5528 H 1 UNK 0.1082 @BOND 1 1 14 1 2 2 20 1 3 3 10 1 4 4 6 ar 5 4 11 1 6 4 18 ar 7 5 7 ar 8 5 12 1 9 5 19 ar 10 6 21 ar 11 7 22 ar 12 8 18 ar 13 8 21 ar 14 9 19 ar 15 9 22 ar 16 10 11 1 17 10 12 1 18 10 13 1 19 13 14 ar 20 13 15 ar 21 14 16 ar 22 15 17 ar 23 16 20 ar 24 17 20 ar 25 3 23 1 26 6 24 1 27 7 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 21 35 1 38 22 36 1 @MOLECULE FDBD00086 51 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4386 -0.8054 -0.4963 O.3 1 UNK -0.3673 2 O1 -4.0579 -0.0459 -0.2174 O.3 1 UNK -0.4617 3 O2 -3.2710 -1.7491 1.1388 O.2 1 UNK -0.2453 4 O3 3.0145 1.4654 -1.6628 O.2 1 UNK -0.2761 5 N 1.8847 2.0332 0.2911 N.am 1 UNK -0.3047 6 N1 -0.5874 3.5639 0.1757 N.4 1 UNK 0.2224 7 C 0.6178 1.4047 -0.0256 C.3 1 UNK 0.0957 8 C1 -0.5544 2.1682 0.6189 C.3 1 UNK 0.0014 9 C2 0.6391 -0.0684 0.4305 C.3 1 UNK 0.1014 10 C3 -1.8970 1.5028 0.2709 C.3 1 UNK 0.0238 11 C4 -0.7241 -0.6985 0.5076 C.2 1 UNK -0.0435 12 C5 -1.8564 0.0133 0.4242 C.2 1 UNK 0.0405 13 C6 2.0870 -1.8970 0.1368 C.3 1 UNK 0.0590 14 C7 3.4318 -1.4103 0.6880 C.3 1 UNK -0.0294 15 C8 2.2940 -3.0347 -0.8701 C.3 1 UNK -0.0294 16 C9 -3.1255 -0.7144 0.5073 C.2 1 UNK 0.3351 17 C10 2.9729 2.0060 -0.5608 C.2 1 UNK 0.2104 18 C11 4.1988 -2.5157 1.4024 C.3 1 UNK -0.0629 19 C12 0.9859 -3.5565 -1.4498 C.3 1 UNK -0.0629 20 C13 4.1510 2.7559 0.0009 C.3 1 UNK 0.0122 21 C14 -5.3615 -0.6371 -0.2333 C.3 1 UNK 0.0900 22 C15 -6.2811 0.2196 -1.0771 C.3 1 UNK -0.0306 23 H 1.9744 2.5011 1.1527 H 1 UNK 0.1493 24 H1 0.2995 4.0137 0.4025 H 1 UNK 0.1998 25 H2 -1.3473 4.0530 0.6487 H 1 UNK 0.1998 26 H3 -0.7374 3.5970 -0.8327 H 1 UNK 0.1998 27 H4 0.4736 1.4340 -1.0854 H 1 UNK 0.0584 28 H5 -0.4043 2.1407 1.6780 H 1 UNK 0.0872 29 H6 1.0398 -0.0910 1.4224 H 1 UNK 0.0661 30 H7 -2.1429 1.7366 -0.7439 H 1 UNK 0.0371 31 H8 -2.6322 1.8795 0.9510 H 1 UNK 0.0371 32 H9 -0.7903 -1.7211 0.6298 H 1 UNK 0.0603 33 H10 1.4867 -2.2699 0.9402 H 1 UNK 0.0596 34 H11 3.2521 -0.6140 1.3797 H 1 UNK 0.0287 35 H12 4.0253 -1.0828 -0.1399 H 1 UNK 0.0287 36 H13 2.7946 -3.8412 -0.3763 H 1 UNK 0.0287 37 H14 2.8726 -2.6450 -1.6814 H 1 UNK 0.0287 38 H15 3.6276 -2.8638 2.2376 H 1 UNK 0.0231 39 H16 5.1372 -2.1337 1.7464 H 1 UNK 0.0231 40 H17 4.3703 -3.3260 0.7250 H 1 UNK 0.0231 41 H18 0.3807 -3.9550 -0.6625 H 1 UNK 0.0231 42 H19 1.1939 -4.3256 -2.1640 H 1 UNK 0.0231 43 H20 0.4640 -2.7554 -1.9302 H 1 UNK 0.0231 44 H21 4.9666 2.7080 -0.6900 H 1 UNK 0.0322 45 H22 4.4445 2.3145 0.9304 H 1 UNK 0.0322 46 H23 3.8793 3.7783 0.1616 H 1 UNK 0.0322 47 H24 -5.7413 -0.6950 0.7653 H 1 UNK 0.0695 48 H25 -5.3063 -1.6228 -0.6458 H 1 UNK 0.0695 49 H26 -6.3331 1.2040 -0.6609 H 1 UNK 0.0262 50 H27 -7.2593 -0.2139 -1.0911 H 1 UNK 0.0262 51 H28 -5.9009 0.2743 -2.0758 H 1 UNK 0.0262 @BOND 1 1 9 1 2 1 13 1 3 2 16 1 4 2 21 1 5 3 16 2 6 4 17 2 7 5 7 1 8 5 17 am 9 6 8 1 10 7 8 1 11 7 9 1 12 8 10 1 13 9 11 1 14 10 12 1 15 11 12 2 16 12 16 1 17 13 14 1 18 13 15 1 19 14 18 1 20 15 19 1 21 17 20 1 22 21 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 6 26 1 27 7 27 1 28 8 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 15 36 1 37 15 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 19 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 @MOLECULE FDBD00087 119 121 0 0 0 SMALL USER_CHARGES @ATOM 1 O 4.1729 -1.6991 -0.3380 O.3 1 UNK -0.3421 2 O1 3.9041 0.7817 -0.9531 O.3 1 UNK -0.3468 3 O2 6.0611 -0.5160 1.5425 O.3 1 UNK -0.3863 4 O3 3.7875 -3.2841 -2.0483 O.3 1 UNK -0.3454 5 O4 1.8557 1.2836 0.0152 O.3 1 UNK -0.3456 6 O5 8.0287 1.6779 -0.7879 O.3 1 UNK -0.4581 7 O6 2.9309 5.2913 0.5575 O.3 1 UNK -0.3740 8 O7 1.2234 -2.0370 -2.4970 O.3 1 UNK -0.3813 9 O8 0.6130 4.1041 2.0479 O.3 1 UNK -0.3864 10 O9 11.6310 1.0332 -0.3831 O.3 1 UNK -0.3826 11 O10 8.4873 0.7810 1.5617 O.3 1 UNK -0.3881 12 O11 10.8224 -2.6223 1.2352 O.2 1 UNK -0.2967 13 O12 7.8134 2.8149 -2.7214 O.2 1 UNK -0.2504 14 N 0.0820 -2.8983 -0.0056 N.4 1 UNK 0.2351 15 C 5.5874 -1.6456 -0.5690 C.3 1 UNK 0.0951 16 C1 6.0033 -0.4007 -1.3935 C.3 1 UNK 0.0124 17 C2 6.3061 -1.7120 0.7971 C.3 1 UNK 0.0903 18 C3 5.3315 0.8880 -0.8630 C.3 1 UNK 0.0793 19 C4 7.8224 -1.9029 0.5760 C.3 1 UNK -0.0125 20 C5 5.8222 2.1663 -1.5846 C.3 1 UNK 0.0801 21 C6 8.6020 -2.0865 1.8971 C.3 1 UNK 0.0177 22 C7 3.4601 -1.9783 -1.5478 C.3 1 UNK 0.1909 23 C8 3.2570 1.5804 0.0438 C.3 1 UNK 0.1627 24 C9 2.7788 3.9049 0.9043 C.3 1 UNK 0.0991 25 C10 5.6901 -0.6148 -2.8869 C.3 1 UNK -0.0576 26 C11 1.9475 -1.8611 -1.2761 C.3 1 UNK 0.1482 27 C12 1.5342 -2.9373 -0.2508 C.3 1 UNK 0.0124 28 C13 3.4693 3.0884 -0.2050 C.3 1 UNK 0.0298 29 C14 5.7374 -2.9105 1.5828 C.3 1 UNK -0.0336 30 C15 1.2917 3.4822 0.9521 C.3 1 UNK 0.1098 31 C16 10.5489 -0.4106 2.0776 C.3 1 UNK 0.0437 32 C17 10.2316 0.7907 -0.2128 C.3 1 UNK 0.1262 33 C18 1.9648 -4.3203 -0.7799 C.3 1 UNK 0.0190 34 C19 9.8927 0.7527 1.3002 C.3 1 UNK 0.0963 35 C20 1.1760 1.9481 1.0884 C.3 1 UNK 0.0874 36 C21 10.0605 -1.7812 1.6857 C.2 1 UNK 0.1416 37 C22 3.4771 -4.2991 -1.0816 C.3 1 UNK 0.0642 38 C23 9.4382 1.9026 -0.9336 C.3 1 UNK 0.1335 39 C24 7.3143 2.2580 -1.7554 C.2 1 UNK 0.3128 40 C25 5.0920 2.3744 -2.9275 C.3 1 UNK -0.0499 41 C26 8.4499 -3.5356 2.3997 C.3 1 UNK -0.0556 42 C27 3.4747 3.5984 2.2479 C.3 1 UNK -0.0331 43 C28 12.0864 -0.3023 2.0485 C.3 1 UNK -0.0532 44 C29 9.8963 -0.5403 -0.9115 C.3 1 UNK -0.0301 45 C30 9.7924 3.3032 -0.3919 C.3 1 UNK -0.0157 46 C31 -0.3094 1.5423 1.0660 C.3 1 UNK -0.0361 47 C32 3.9054 -5.6723 -1.6305 C.3 1 UNK -0.0384 48 C33 -0.2981 -3.9061 0.9963 C.3 1 UNK -0.0430 49 C34 -0.3179 -1.5760 0.4989 C.3 1 UNK -0.0430 50 C35 11.1119 3.7963 -1.0144 C.3 1 UNK -0.0618 51 C36 2.3811 6.1560 1.5592 C.3 1 UNK 0.0373 52 H 6.4151 0.2457 1.0572 H 1 UNK 0.2103 53 H1 1.4915 -1.3554 -3.1330 H 1 UNK 0.2103 54 H2 0.6831 5.0681 1.9665 H 1 UNK 0.2100 55 H3 11.8694 1.8683 0.0490 H 1 UNK 0.2104 56 H4 8.3361 0.7553 2.5195 H 1 UNK 0.2099 57 H5 -0.3877 -3.0917 -0.8901 H 1 UNK 0.2031 58 H6 5.8808 -2.4846 -1.1648 H 1 UNK 0.0629 59 H7 7.0600 -0.2734 -1.2834 H 1 UNK 0.0349 60 H8 5.6187 0.9836 0.1633 H 1 UNK 0.0608 61 H9 8.2052 -1.0412 0.0701 H 1 UNK 0.0300 62 H10 7.9539 -2.7937 -0.0019 H 1 UNK 0.0300 63 H11 5.5658 2.9689 -0.9250 H 1 UNK 0.0436 64 H12 8.2035 -1.4127 2.6265 H 1 UNK 0.0376 65 H13 3.7444 -1.2685 -2.2963 H 1 UNK 0.0939 66 H14 3.6801 1.3492 0.9990 H 1 UNK 0.0911 67 H15 4.6357 -0.7440 -3.0152 H 1 UNK 0.0234 68 H16 6.2016 -1.4869 -3.2371 H 1 UNK 0.0234 69 H17 6.0155 0.2379 -3.4454 H 1 UNK 0.0234 70 H18 1.7235 -0.8921 -0.8813 H 1 UNK 0.0702 71 H19 2.0208 -2.7456 0.6826 H 1 UNK 0.0879 72 H20 3.0512 3.3539 -1.1535 H 1 UNK 0.0343 73 H21 4.5177 3.3023 -0.1994 H 1 UNK 0.0343 74 H22 4.6870 -2.7726 1.7328 H 1 UNK 0.0258 75 H23 6.2271 -2.9797 2.5316 H 1 UNK 0.0258 76 H24 5.9034 -3.8110 1.0292 H 1 UNK 0.0258 77 H25 0.8340 3.7991 0.0383 H 1 UNK 0.0648 78 H26 10.2265 -0.2984 3.0917 H 1 UNK 0.0401 79 H27 1.4243 -4.5451 -1.6756 H 1 UNK 0.0346 80 H28 1.7554 -5.0681 -0.0438 H 1 UNK 0.0346 81 H29 10.3269 1.6579 1.6702 H 1 UNK 0.0630 82 H30 1.6278 1.6586 2.0141 H 1 UNK 0.0621 83 H31 4.0048 -4.0835 -0.1761 H 1 UNK 0.0596 84 H32 9.7074 1.8675 -1.9686 H 1 UNK 0.0764 85 H33 5.3409 1.5770 -3.5961 H 1 UNK 0.0238 86 H34 5.3936 3.3070 -3.3567 H 1 UNK 0.0238 87 H35 4.0351 2.3835 -2.7611 H 1 UNK 0.0238 88 H36 8.8483 -4.2097 1.6705 H 1 UNK 0.0236 89 H37 7.4138 -3.7517 2.5567 H 1 UNK 0.0236 90 H38 8.9820 -3.6513 3.3208 H 1 UNK 0.0236 91 H39 4.5007 3.8975 2.1946 H 1 UNK 0.0258 92 H40 3.4192 2.5486 2.4470 H 1 UNK 0.0258 93 H41 2.9866 4.1367 3.0333 H 1 UNK 0.0258 94 H42 12.4327 -0.4118 1.0420 H 1 UNK 0.0237 95 H43 12.5099 -1.0736 2.6573 H 1 UNK 0.0237 96 H44 12.3838 0.6537 2.4260 H 1 UNK 0.0237 97 H45 10.4304 -1.3367 -0.4368 H 1 UNK 0.0259 98 H46 10.1810 -0.4841 -1.9414 H 1 UNK 0.0259 99 H47 8.8446 -0.7247 -0.8417 H 1 UNK 0.0259 100 H48 9.9000 3.2540 0.6715 H 1 UNK 0.0299 101 H49 9.0089 3.9852 -0.6487 H 1 UNK 0.0299 102 H50 -0.7460 1.8384 0.1351 H 1 UNK 0.0255 103 H51 -0.8233 2.0254 1.8706 H 1 UNK 0.0255 104 H52 -0.3910 0.4812 1.1767 H 1 UNK 0.0255 105 H53 3.3718 -5.8770 -2.5351 H 1 UNK 0.0255 106 H54 3.6855 -6.4298 -0.9075 H 1 UNK 0.0255 107 H55 4.9565 -5.6644 -1.8304 H 1 UNK 0.0255 108 H56 0.1988 -3.6956 1.9202 H 1 UNK 0.0778 109 H57 -0.0124 -4.8777 0.6510 H 1 UNK 0.0778 110 H58 -1.3571 -3.8781 1.1464 H 1 UNK 0.0778 111 H59 0.1797 -1.3826 1.4262 H 1 UNK 0.0778 112 H60 -1.3768 -1.5578 0.6517 H 1 UNK 0.0778 113 H61 -0.0475 -0.8255 -0.2142 H 1 UNK 0.0778 114 H62 11.9006 3.1188 -0.7617 H 1 UNK 0.0231 115 H63 11.3430 4.7699 -0.6356 H 1 UNK 0.0231 116 H64 11.0089 3.8428 -2.0784 H 1 UNK 0.0231 117 H65 2.5148 7.1754 1.2628 H 1 UNK 0.0524 118 H66 2.8810 5.9867 2.4900 H 1 UNK 0.0524 119 H67 1.3370 5.9516 1.6728 H 1 UNK 0.0524 @BOND 1 22 4 1 2 4 37 1 3 23 5 1 4 5 35 1 5 6 38 1 6 39 6 1 7 7 51 1 8 36 12 2 9 39 13 2 10 14 48 1 11 14 49 1 12 15 1 1 13 15 16 1 14 17 15 1 15 16 18 1 16 16 25 1 17 17 3 1 18 19 17 1 19 17 29 1 20 18 2 1 21 18 20 1 22 21 19 1 23 20 39 1 24 20 40 1 25 36 21 1 26 21 41 1 27 1 22 1 28 22 26 1 29 2 23 1 30 23 28 1 31 24 7 1 32 28 24 1 33 24 30 1 34 24 42 1 35 26 8 1 36 26 27 1 37 27 14 1 38 27 33 1 39 30 9 1 40 35 30 1 41 34 31 1 42 31 36 1 43 31 43 1 44 32 10 1 45 32 34 1 46 32 38 1 47 32 44 1 48 33 37 1 49 34 11 1 50 35 46 1 51 37 47 1 52 38 45 1 53 45 50 1 54 3 52 1 55 8 53 1 56 9 54 1 57 10 55 1 58 11 56 1 59 14 57 1 60 15 58 1 61 16 59 1 62 18 60 1 63 19 61 1 64 19 62 1 65 20 63 1 66 21 64 1 67 22 65 1 68 23 66 1 69 25 67 1 70 25 68 1 71 25 69 1 72 26 70 1 73 27 71 1 74 28 72 1 75 28 73 1 76 29 74 1 77 29 75 1 78 29 76 1 79 30 77 1 80 31 78 1 81 33 79 1 82 33 80 1 83 34 81 1 84 35 82 1 85 37 83 1 86 38 84 1 87 40 85 1 88 40 86 1 89 40 87 1 90 41 88 1 91 41 89 1 92 41 90 1 93 42 91 1 94 42 92 1 95 42 93 1 96 43 94 1 97 43 95 1 98 43 96 1 99 44 97 1 100 44 98 1 101 44 99 1 102 45 100 1 103 45 101 1 104 46 102 1 105 46 103 1 106 46 104 1 107 47 105 1 108 47 106 1 109 47 107 1 110 48 108 1 111 48 109 1 112 48 110 1 113 49 111 1 114 49 112 1 115 49 113 1 116 50 114 1 117 50 115 1 118 50 116 1 119 51 117 1 120 51 118 1 121 51 119 1 @MOLECULE FDBD00088 190 201 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.2780 -2.3819 -1.4610 C.2 1 UNK 0.0000 2 N -1.1603 -1.3306 -0.6995 N.pl3 1 UNK 0.0000 3 N1 -0.8076 1.0152 -0.2467 N.2 1 UNK 0.0000 4 C1 -0.6755 2.2242 0.1304 C.2 1 UNK 0.0000 5 C2 -1.9679 2.9948 0.1153 C.3 1 UNK 0.0000 6 C3 -2.0494 3.7976 -1.1985 C.3 1 UNK 0.0000 7 C4 -3.1652 4.8559 -1.1008 C.3 1 UNK 0.0000 8 C5 -2.8226 5.8901 -0.0664 C.2 1 UNK 0.0000 9 O -2.5460 7.0262 -0.4138 O.2 1 UNK 0.0000 10 C6 1.7687 2.2467 0.4310 C.2 1 UNK 0.0000 11 N2 2.0411 0.8902 0.0348 N.2 1 UNK 0.0000 12 C7 3.2577 0.5866 -0.1428 C.2 1 UNK 0.0000 13 C8 3.8219 -0.6545 -0.6806 C.2 1 UNK 0.0000 14 C9 3.0863 -1.5974 -1.2656 C.2 1 UNK 0.0000 15 N3 1.6523 -1.6919 -1.2713 N.2 1 UNK 0.0000 16 C10 1.1427 -2.6361 -1.9449 C.2 1 UNK 0.0000 17 C11 2.2914 -3.3121 -2.6586 C.3 1 UNK 0.0000 18 C12 2.2572 -4.8372 -2.8957 C.3 1 UNK 0.0000 19 C13 1.8534 -5.5930 -1.6180 C.3 1 UNK 0.0000 20 C14 2.4971 -6.9472 -1.5831 C.2 1 UNK 0.0000 21 O1 3.2994 -7.2143 -0.7039 O.2 1 UNK 0.0000 22 C15 3.6074 -2.7708 -2.0402 C.3 1 UNK 0.0000 23 C16 4.5868 -2.3413 -3.1482 C.3 1 UNK 0.0000 24 C17 4.2775 -3.7819 -1.0896 C.3 1 UNK 0.0000 25 C18 0.5841 2.8547 0.5451 C.2 1 UNK 0.0000 26 C19 0.5232 4.2634 1.0651 C.3 1 UNK 0.0000 27 C20 -0.2704 -3.0298 -2.0567 C.2 1 UNK 0.0000 28 C21 -0.5624 -4.2363 -2.8983 C.3 1 UNK 0.0000 29 C22 -2.3985 -0.7286 -0.2669 C.3 1 UNK 0.0000 30 C23 -2.1703 0.7523 -0.6165 C.3 1 UNK 0.0000 31 C24 -2.2510 0.9777 -2.1431 C.3 1 UNK 0.0000 32 C25 -3.2645 -4.7495 -3.1341 C.3 1 UNK 0.0000 33 C26 -4.3340 -5.4662 -2.3622 C.2 1 UNK 0.0000 34 O2 -5.5095 -5.2626 -2.6203 O.2 1 UNK 0.0000 35 N4 -3.9093 -6.3149 -1.4054 N.am 1 UNK 0.0000 36 C27 -4.8954 -7.0271 -0.6140 C.3 1 UNK 0.0000 37 C28 -4.9376 -8.5180 -1.0053 C.3 1 UNK 0.0000 38 C29 -3.3104 -3.2220 -2.9095 C.3 1 UNK 0.0000 39 C30 -2.7426 -2.7589 -1.5463 C.3 1 UNK 0.0000 40 C31 -3.0294 -3.7625 -0.4111 C.3 1 UNK 0.0000 41 N5 -2.8430 5.5064 1.2230 N.am 1 UNK 0.0000 42 N6 2.1434 -7.8206 -2.5428 N.am 1 UNK 0.0000 43 C32 2.1268 -2.5683 2.9150 C.3 1 UNK 0.0000 44 C33 2.8794 -5.0571 1.4870 C.3 1 UNK 0.0000 45 C34 2.0948 -2.5809 1.3723 C.3 1 UNK 0.0000 46 C35 -0.1967 -3.1207 1.0879 C.3 1 UNK 0.0000 47 C36 1.9663 -4.0113 0.8131 C.3 1 UNK 0.0000 48 N7 0.7855 -2.0306 1.0024 N.4 1 UNK 1.0000 49 N8 0.5329 -4.3308 0.6828 N.4 1 UNK 1.0000 50 C37 3.1489 -3.5715 3.4808 C.3 1 UNK 0.0000 51 C38 3.1130 -3.4877 5.0185 C.3 1 UNK 0.0000 52 C39 2.7605 -4.9899 3.0196 C.3 1 UNK 0.0000 53 C40 3.7173 -6.0309 3.6310 C.3 1 UNK 0.0000 54 C41 0.0627 -5.5431 1.3735 C.3 1 UNK 0.0000 55 O3 0.6250 -6.6813 0.7130 O.3 1 UNK 0.0000 56 C42 -0.2923 -7.7670 0.8498 C.3 1 UNK 0.0000 57 C43 -0.0110 -8.8109 -0.2463 C.3 1 UNK 0.0000 58 O4 1.2693 -9.4066 -0.0231 O.3 1 UNK 0.0000 59 C44 -1.4625 -5.6892 1.2014 C.3 1 UNK 0.0000 60 O5 -2.0879 -5.5473 2.4800 O.3 1 UNK 0.0000 61 C45 -1.6620 -7.1042 0.6288 C.3 1 UNK 0.0000 62 O6 -2.7075 -7.8004 1.3163 O.3 1 UNK 0.0000 63 Co 0.5654 -0.4404 -0.1732 Co.oh 1 UNK 0.0000 64 O7 0.3812 0.1587 1.6604 O.3 1 UNK 0.0000 65 C46 4.1077 1.7695 0.2354 C.3 1 UNK 0.0000 66 C47 4.9781 2.1730 -0.9721 C.3 1 UNK 0.0000 67 C48 6.2884 2.8133 -0.4768 C.3 1 UNK 0.0000 68 C49 6.2442 4.3006 -0.6738 C.2 1 UNK 0.0000 69 O8 6.3014 5.0438 0.2918 O.2 1 UNK 0.0000 70 N9 6.1415 4.7500 -1.9375 N.am 1 UNK 0.0000 71 C50 -3.4066 -1.4128 -1.2011 C.3 1 UNK 0.0000 72 C51 -4.8207 -1.5324 -0.5970 C.3 1 UNK 0.0000 73 C52 -5.7941 -0.6431 -1.3184 C.2 1 UNK 0.0000 74 O9 -5.4560 -0.0116 -2.3067 O.2 1 UNK 0.0000 75 N10 -7.0391 -0.5880 -0.8134 N.am 1 UNK 0.0000 76 C53 -2.9653 1.8197 0.1635 C.3 1 UNK 0.0000 77 C54 -3.1581 1.4170 1.6421 C.3 1 UNK 0.0000 78 C55 -3.5066 2.6013 2.4983 C.2 1 UNK 0.0000 79 N11 -4.7035 3.1802 2.2950 N.am 1 UNK 0.0000 80 O10 -2.7118 2.9967 3.3349 O.2 1 UNK 0.0000 81 C56 -4.3350 2.1287 -0.4744 C.3 1 UNK 0.0000 82 C57 3.1100 2.8796 0.6787 C.3 1 UNK 0.0000 83 C58 3.2492 4.1832 -0.1358 C.3 1 UNK 0.0000 84 C59 3.2619 3.1613 2.1873 C.3 1 UNK 0.0000 85 C60 4.5993 3.7641 2.5102 C.2 1 UNK 0.0000 86 O11 4.6749 4.9440 2.8105 O.2 1 UNK 0.0000 87 N12 5.6713 2.9536 2.4575 N.am 1 UNK 0.0000 88 P -3.2217 -9.2487 0.8712 P.3 1 UNK 0.0000 89 O12 -3.7225 -9.1858 -0.6478 O.3 1 UNK 0.0000 90 O13 -2.1227 -10.2462 0.9994 O.2 1 UNK -0.5000 91 C61 -5.1864 -8.6638 -2.5183 C.3 1 UNK 0.0000 92 O14 -4.4387 -9.6894 1.8114 O.3 1 UNK -0.5000 93 H -2.1202 3.7157 0.8911 H 1 UNK 0.0000 94 H1 -2.2627 3.1314 -2.0082 H 1 UNK 0.0000 95 H2 -1.1139 4.2881 -1.3691 H 1 UNK 0.0000 96 H3 -4.0821 4.3763 -0.8286 H 1 UNK 0.0000 97 H4 -3.2680 5.3381 -2.0504 H 1 UNK 0.0000 98 H5 4.8398 -0.8050 -0.6019 H 1 UNK 0.0000 99 H6 2.1963 -3.0366 -3.6881 H 1 UNK 0.0000 100 H7 3.2290 -5.1642 -3.2016 H 1 UNK 0.0000 101 H8 1.5316 -5.0447 -3.6542 H 1 UNK 0.0000 102 H9 0.7898 -5.7081 -1.5983 H 1 UNK 0.0000 103 H10 2.1797 -5.0327 -0.7668 H 1 UNK 0.0000 104 H11 4.1054 -1.6404 -3.7977 H 1 UNK 0.0000 105 H12 4.8879 -3.2003 -3.7107 H 1 UNK 0.0000 106 H13 5.4476 -1.8848 -2.7060 H 1 UNK 0.0000 107 H14 3.5835 -4.0688 -0.3274 H 1 UNK 0.0000 108 H15 5.1369 -3.3317 -0.6384 H 1 UNK 0.0000 109 H16 4.5773 -4.6472 -1.6430 H 1 UNK 0.0000 110 H17 -0.4952 4.5906 1.0902 H 1 UNK 0.0000 111 H18 1.0884 4.9056 0.4224 H 1 UNK 0.0000 112 H19 0.9331 4.2970 2.0529 H 1 UNK 0.0000 113 H20 -1.6162 -4.4215 -2.9028 H 1 UNK 0.0000 114 H21 -0.0528 -5.0855 -2.4933 H 1 UNK 0.0000 115 H22 -0.2265 -4.0627 -3.8993 H 1 UNK 0.0000 116 H23 -2.7123 -0.8181 0.7521 H 1 UNK 0.0000 117 H24 -1.6885 0.2189 -2.6459 H 1 UNK 0.0000 118 H25 -1.8475 1.9391 -2.3835 H 1 UNK 0.0000 119 H26 -3.2729 0.9312 -2.4570 H 1 UNK 0.0000 120 H27 -3.3990 -4.9491 -4.1767 H 1 UNK 0.0000 121 H28 -2.3157 -5.1047 -2.7900 H 1 UNK 0.0000 122 H29 -2.9471 -6.4494 -1.2461 H 1 UNK 0.0000 123 H30 -5.8591 -6.5931 -0.7808 H 1 UNK 0.0000 124 H31 -4.6266 -6.9508 0.4189 H 1 UNK 0.0000 125 H32 -5.7414 -8.9746 -0.4665 H 1 UNK 0.0000 126 H33 -4.3304 -2.9050 -2.9722 H 1 UNK 0.0000 127 H34 -2.6903 -2.7837 -3.6634 H 1 UNK 0.0000 128 H35 -2.5719 -4.7019 -0.6415 H 1 UNK 0.0000 129 H36 -4.0864 -3.8955 -0.3112 H 1 UNK 0.0000 130 H37 -2.6289 -3.3864 0.5071 H 1 UNK 0.0000 131 H38 -3.0722 4.5779 1.4567 H 1 UNK 0.0000 132 H39 -2.6287 6.1541 1.9328 H 1 UNK 0.0000 133 H40 1.4909 -7.5576 -3.2315 H 1 UNK 0.0000 134 H41 2.5370 -8.7229 -2.5566 H 1 UNK 0.0000 135 H42 1.1544 -2.8220 3.2825 H 1 UNK 0.0000 136 H43 2.4173 -1.5881 3.2308 H 1 UNK 0.0000 137 H44 2.5947 -6.0343 1.1568 H 1 UNK 0.0000 138 H45 3.8931 -4.8491 1.2151 H 1 UNK 0.0000 139 H46 2.9719 -2.0803 1.0187 H 1 UNK 0.0000 140 H47 -1.0177 -2.9386 0.4263 H 1 UNK 0.0000 141 H48 -0.6073 -3.2123 2.0717 H 1 UNK 0.0000 142 H49 2.3785 -4.0581 -0.1732 H 1 UNK 0.0000 143 H50 0.5221 -1.2923 1.6550 H 1 UNK 0.0000 144 H51 0.3504 -4.5833 -0.2885 H 1 UNK 0.0000 145 H52 4.1352 -3.3463 3.1325 H 1 UNK 0.0000 146 H53 2.1261 -3.7132 5.3650 H 1 UNK 0.0000 147 H54 3.3827 -2.4997 5.3282 H 1 UNK 0.0000 148 H55 3.8052 -4.1921 5.4303 H 1 UNK 0.0000 149 H56 1.7602 -5.2013 3.3353 H 1 UNK 0.0000 150 H57 4.7188 -5.8224 3.3173 H 1 UNK 0.0000 151 H58 3.4369 -7.0097 3.3019 H 1 UNK 0.0000 152 H59 3.6608 -5.9837 4.6985 H 1 UNK 0.0000 153 H60 0.3370 -5.4770 2.4056 H 1 UNK 0.0000 154 H61 -0.2274 -8.2741 1.7897 H 1 UNK 0.0000 155 H62 -0.0196 -8.3333 -1.2037 H 1 UNK 0.0000 156 H63 -0.7657 -9.5688 -0.2177 H 1 UNK 0.0000 157 H64 1.9542 -8.7202 -0.0489 H 1 UNK 0.0000 158 H65 -1.8923 -4.9513 0.5567 H 1 UNK 0.0000 159 H66 -1.7216 -6.2032 3.0937 H 1 UNK 0.0000 160 H67 -1.9614 -7.1062 -0.3984 H 1 UNK 0.0000 161 H68 0.2169 1.1146 1.6733 H 1 UNK 0.0000 162 H69 4.7909 1.5686 1.0340 H 1 UNK 0.0000 163 H70 4.4443 2.8769 -1.5759 H 1 UNK 0.0000 164 H71 5.2059 1.3026 -1.5513 H 1 UNK 0.0000 165 H72 7.1107 2.4078 -1.0284 H 1 UNK 0.0000 166 H73 6.4086 2.6021 0.5653 H 1 UNK 0.0000 167 H74 6.0984 4.1110 -2.6852 H 1 UNK 0.0000 168 H75 6.1094 5.7179 -2.1147 H 1 UNK 0.0000 169 H76 -3.6007 -0.8381 -2.0826 H 1 UNK 0.0000 170 H77 -4.7855 -1.2482 0.4340 H 1 UNK 0.0000 171 H78 -5.1482 -2.5462 -0.6966 H 1 UNK 0.0000 172 H79 -7.2697 -1.1140 -0.0138 H 1 UNK 0.0000 173 H80 -7.7200 -0.0216 -1.2432 H 1 UNK 0.0000 174 H81 -2.2502 0.9820 2.0045 H 1 UNK 0.0000 175 H82 -3.9657 0.7171 1.6952 H 1 UNK 0.0000 176 H83 -5.3117 2.8248 1.6073 H 1 UNK 0.0000 177 H84 -4.9714 3.9593 2.8339 H 1 UNK 0.0000 178 H85 -4.1969 2.4071 -1.4983 H 1 UNK 0.0000 179 H86 -4.8013 2.9336 0.0544 H 1 UNK 0.0000 180 H87 -4.9571 1.2597 -0.4219 H 1 UNK 0.0000 181 H88 3.1408 3.9659 -1.1779 H 1 UNK 0.0000 182 H89 4.2132 4.6128 0.0406 H 1 UNK 0.0000 183 H90 2.4901 4.8746 0.1652 H 1 UNK 0.0000 184 H91 3.1581 2.2413 2.7236 H 1 UNK 0.0000 185 H92 2.5041 3.8606 2.4731 H 1 UNK 0.0000 186 H93 5.5611 2.0071 2.2098 H 1 UNK 0.0000 187 H94 6.5662 3.3068 2.6666 H 1 UNK 0.0000 188 H95 -4.3828 -8.2073 -3.0575 H 1 UNK 0.0000 189 H96 -6.1072 -8.1836 -2.7763 H 1 UNK 0.0000 190 H97 -5.2421 -9.7017 -2.7722 H 1 UNK 0.0000 @BOND 1 2 1 1 2 63 2 1 3 3 4 2 4 63 3 1 5 4 25 1 6 4 5 1 7 5 6 1 8 6 7 1 9 7 8 1 10 8 9 2 11 8 41 am 12 11 10 1 13 10 82 1 14 11 12 2 15 63 11 1 16 12 13 1 17 12 65 1 18 14 13 2 19 15 14 1 20 14 22 1 21 15 16 2 22 63 15 1 23 16 17 1 24 17 18 1 25 17 22 1 26 18 19 1 27 19 20 1 28 20 21 2 29 20 42 am 30 22 23 1 31 22 24 1 32 10 25 2 33 25 26 1 34 1 27 2 35 16 27 1 36 27 28 1 37 2 29 1 38 30 29 1 39 29 71 1 40 3 30 1 41 30 31 1 42 30 76 1 43 32 33 1 44 33 34 2 45 33 35 am 46 35 36 1 47 36 37 1 48 37 89 1 49 37 91 1 50 38 32 1 51 1 39 1 52 39 38 1 53 39 40 1 54 45 43 1 55 43 50 1 56 44 52 1 57 45 47 1 58 48 45 1 59 48 46 1 60 46 49 1 61 47 44 1 62 48 63 1 63 49 47 1 64 50 51 1 65 52 50 1 66 52 53 1 67 49 54 1 68 54 55 1 69 54 59 1 70 55 56 1 71 56 57 1 72 57 58 1 73 59 60 1 74 59 61 1 75 61 56 1 76 61 62 1 77 62 88 1 78 63 64 1 79 65 66 1 80 65 82 1 81 66 67 1 82 67 68 1 83 68 69 2 84 68 70 am 85 71 39 1 86 71 72 1 87 72 73 1 88 73 74 2 89 73 75 am 90 76 5 1 91 76 77 1 92 76 81 1 93 77 78 1 94 78 79 am 95 78 80 2 96 82 83 1 97 82 84 1 98 84 85 1 99 85 86 2 100 85 87 am 101 88 89 1 102 88 90 2 103 88 92 1 104 5 93 1 105 6 94 1 106 6 95 1 107 7 96 1 108 7 97 1 109 13 98 1 110 17 99 1 111 18 100 1 112 18 101 1 113 19 102 1 114 19 103 1 115 23 104 1 116 23 105 1 117 23 106 1 118 24 107 1 119 24 108 1 120 24 109 1 121 26 110 1 122 26 111 1 123 26 112 1 124 28 113 1 125 28 114 1 126 28 115 1 127 29 116 1 128 31 117 1 129 31 118 1 130 31 119 1 131 32 120 1 132 32 121 1 133 35 122 1 134 36 123 1 135 36 124 1 136 37 125 1 137 38 126 1 138 38 127 1 139 40 128 1 140 40 129 1 141 40 130 1 142 41 131 1 143 41 132 1 144 42 133 1 145 42 134 1 146 43 135 1 147 43 136 1 148 44 137 1 149 44 138 1 150 45 139 1 151 46 140 1 152 46 141 1 153 47 142 1 154 48 143 1 155 49 144 1 156 50 145 1 157 51 146 1 158 51 147 1 159 51 148 1 160 52 149 1 161 53 150 1 162 53 151 1 163 53 152 1 164 54 153 1 165 56 154 1 166 57 155 1 167 57 156 1 168 58 157 1 169 59 158 1 170 60 159 1 171 61 160 1 172 64 161 1 173 65 162 1 174 66 163 1 175 66 164 1 176 67 165 1 177 67 166 1 178 70 167 1 179 70 168 1 180 71 169 1 181 72 170 1 182 72 171 1 183 75 172 1 184 75 173 1 185 77 174 1 186 77 175 1 187 79 176 1 188 79 177 1 189 81 178 1 190 81 179 1 191 81 180 1 192 83 181 1 193 83 182 1 194 83 183 1 195 84 184 1 196 84 185 1 197 87 186 1 198 87 187 1 199 91 188 1 200 91 189 1 201 91 190 1 @MOLECULE FDBD00089 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4700 2.5688 0.0006 O.2 1 UNK -0.2065 2 O1 -3.1271 -0.4436 -0.0003 O.2 1 UNK -0.1526 3 N -0.9686 -1.3125 0.0000 N.am 1 UNK -0.0525 4 N1 2.2182 0.1412 -0.0003 N.4 1 UNK -0.1700 5 N2 -1.3477 1.0797 -0.0001 N.am 1 UNK -0.0331 6 N3 1.4119 -1.9372 0.0002 N.4 1 UNK -0.2495 7 C 0.8579 0.2592 -0.0008 C.3 1 UNK 0.4136 8 C1 0.3897 -1.0264 -0.0004 C.3 1 UNK 0.3717 9 C2 0.0307 1.4220 -0.0006 C.2 1 UNK 0.4954 10 C3 -1.9061 -0.2495 -0.0004 C.2 1 UNK 0.6675 11 C4 2.5032 -1.1998 0.0003 C.3 1 UNK 0.2507 12 C5 -1.4276 -2.6960 0.0008 C.3 1 UNK 0.1458 13 C6 3.1926 1.2061 0.0003 C.3 1 UNK 0.1430 14 C7 -2.2969 2.1881 0.0007 C.3 1 UNK 0.1475 15 H 1.3462 -2.9195 0.0005 H 1 UNK 0.1767 16 H1 3.4602 -1.5860 0.0008 H 1 UNK 0.1600 17 H2 -0.5824 -3.3522 0.0010 H 1 UNK 0.0990 18 H3 -2.0188 -2.8761 -0.8727 H 1 UNK 0.0990 19 H4 -2.0185 -2.8752 0.8746 H 1 UNK 0.0990 20 H5 2.6891 2.1502 -0.0004 H 1 UNK 0.0994 21 H6 3.8063 1.1285 -0.8728 H 1 UNK 0.0994 22 H7 3.8047 1.1290 0.8745 H 1 UNK 0.0994 23 H8 -1.7627 3.1152 0.0009 H 1 UNK 0.0991 24 H9 -2.9117 2.1306 0.8746 H 1 UNK 0.0991 25 H10 -2.9124 2.1313 -0.8727 H 1 UNK 0.0991 @BOND 1 1 9 2 2 2 10 2 3 3 8 1 4 3 10 am 5 3 12 1 6 4 7 1 7 4 11 1 8 4 13 1 9 5 9 am 10 5 10 am 11 5 14 1 12 6 8 1 13 6 11 1 14 7 8 1 15 7 9 1 16 6 15 1 17 11 16 1 18 12 17 1 19 12 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBD00090 50 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9797 -0.4119 -0.0327 O.3 1 UNK -0.4592 2 O1 -2.9795 0.4108 -0.0523 O.3 1 UNK -0.4592 3 O2 1.9288 1.6402 -0.1056 O.2 1 UNK -0.2508 4 O3 -1.9310 -1.6434 -0.1110 O.2 1 UNK -0.2508 5 N 6.6730 -0.1168 0.0701 N.4 1 UNK 0.2393 6 N1 -6.6723 0.1191 0.0743 N.4 1 UNK 0.2393 7 C 5.3557 -0.8002 0.0237 C.3 1 UNK 0.0042 8 C1 -5.3549 0.8011 0.0137 C.3 1 UNK 0.0042 9 C2 7.8146 -1.1393 0.1511 C.3 1 UNK -0.0417 10 C3 6.7667 0.8017 1.2962 C.3 1 UNK -0.0417 11 C4 6.8869 0.7394 -1.1855 C.3 1 UNK -0.0417 12 C5 -6.8939 -0.7492 -1.1716 C.3 1 UNK -0.0417 13 C6 -6.7596 -0.7872 1.3097 C.3 1 UNK -0.0417 14 C7 -7.8128 1.1431 0.1516 C.3 1 UNK -0.0417 15 C8 4.2538 0.2399 -0.0244 C.3 1 UNK 0.1321 16 C9 -4.2539 -0.2401 -0.0304 C.3 1 UNK 0.1321 17 C10 0.6365 -0.4234 -0.0881 C.3 1 UNK 0.0550 18 C11 -0.6368 0.4191 -0.1209 C.3 1 UNK 0.0550 19 C12 1.8949 0.4179 -0.0751 C.2 1 UNK 0.3078 20 C13 -1.8958 -0.4207 -0.0926 C.2 1 UNK 0.3078 21 H 5.2367 -1.4070 0.8970 H 1 UNK 0.0849 22 H1 5.3031 -1.4190 -0.8476 H 1 UNK 0.0849 23 H2 -5.2306 1.4164 0.8802 H 1 UNK 0.0849 24 H3 -5.3069 1.4112 -0.8640 H 1 UNK 0.0849 25 H4 7.6862 -1.7490 1.0209 H 1 UNK 0.0778 26 H5 8.7508 -0.6247 0.2113 H 1 UNK 0.0778 27 H6 7.8027 -1.7571 -0.7224 H 1 UNK 0.0778 28 H7 6.6204 0.2253 2.1857 H 1 UNK 0.0778 29 H8 6.0127 1.5584 1.2335 H 1 UNK 0.0778 30 H9 7.7323 1.2618 1.3242 H 1 UNK 0.0778 31 H10 6.8258 0.1188 -2.0550 H 1 UNK 0.0778 32 H11 7.8518 1.1999 -1.1431 H 1 UNK 0.0778 33 H12 6.1323 1.4964 -1.2338 H 1 UNK 0.0778 34 H13 -6.1089 -1.4724 -1.2465 H 1 UNK 0.0778 35 H14 -6.8919 -0.1290 -2.0435 H 1 UNK 0.0778 36 H15 -7.8354 -1.2516 -1.0934 H 1 UNK 0.0778 37 H16 -5.9722 -1.5110 1.2774 H 1 UNK 0.0778 38 H17 -7.7048 -1.2886 1.3182 H 1 UNK 0.0778 39 H18 -6.6626 -0.1939 2.1949 H 1 UNK 0.0778 40 H19 -7.7720 1.7875 -0.7016 H 1 UNK 0.0778 41 H20 -7.7097 1.7252 1.0435 H 1 UNK 0.0778 42 H21 -8.7519 0.6305 0.1668 H 1 UNK 0.0778 43 H22 4.3242 0.8736 0.8349 H 1 UNK 0.0752 44 H23 4.3583 0.8281 -0.9121 H 1 UNK 0.0752 45 H24 -4.3198 -0.8652 0.8355 H 1 UNK 0.0752 46 H25 -4.3637 -0.8369 -0.9117 H 1 UNK 0.0752 47 H26 0.6537 -1.0513 -0.9544 H 1 UNK 0.0383 48 H27 0.6216 -0.9957 0.8159 H 1 UNK 0.0383 49 H28 -0.6364 1.0048 -1.0164 H 1 UNK 0.0383 50 H29 -0.6394 1.0338 0.7549 H 1 UNK 0.0383 @BOND 1 1 15 1 2 1 19 1 3 2 16 1 4 2 20 1 5 3 19 2 6 4 20 2 7 5 7 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 8 1 12 6 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 17 18 1 18 17 19 1 19 18 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 11 33 1 33 12 34 1 34 12 35 1 35 12 36 1 36 13 37 1 37 13 38 1 38 13 39 1 39 14 40 1 40 14 41 1 41 14 42 1 42 15 43 1 43 15 44 1 44 16 45 1 45 16 46 1 46 17 47 1 47 17 48 1 48 18 49 1 49 18 50 1 @MOLECULE FDBD00091 65 68 0 0 0 SMALL USER_CHARGES @ATOM 1 S 3.0070 -1.0817 1.3273 S.O2 1 UNK 0.0612 2 O 1.9438 -0.2147 1.7989 O.2 1 UNK -0.1528 3 O1 3.4092 -2.2201 2.1306 O.2 1 UNK -0.1528 4 O2 7.8388 2.2104 0.1210 O.3 1 UNK -0.4915 5 O3 9.2264 -3.9507 0.1710 O.2 1 UNK -0.2605 6 N 2.6602 -1.6093 -0.1812 N.3 1 UNK -0.1665 7 N1 -0.0012 -0.7365 -0.8901 N.4 1 UNK 0.2350 8 N2 9.2495 0.0455 0.1489 N.3 1 UNK -0.2208 9 N3 11.7028 -2.4082 -0.2391 N.4 1 UNK -0.1037 10 N4 12.4831 -1.3302 -0.3685 N.4 1 UNK -0.1647 11 N5 8.1134 -2.0104 0.3407 N.am 1 UNK -0.3013 12 C 2.4600 -0.4911 -1.1215 C.3 1 UNK 0.0608 13 C1 1.5276 -2.5516 -0.1633 C.3 1 UNK 0.0608 14 C2 1.1149 0.2239 -0.8747 C.3 1 UNK -0.0174 15 C3 0.1948 -1.8168 0.0913 C.3 1 UNK -0.0174 16 C4 4.4409 -0.0966 0.9991 C.ar 1 UNK 0.1064 17 C5 -0.2216 -1.2759 -2.2412 C.3 1 UNK -0.0430 18 C6 5.6810 -0.7105 0.8124 C.ar 1 UNK -0.0212 19 C7 6.8163 0.0502 0.5191 C.ar 1 UNK 0.0608 20 C8 4.3303 1.2907 0.8864 C.ar 1 UNK -0.0319 21 C9 8.1072 -0.6553 0.3293 C.3 1 UNK 0.1455 22 C10 10.3954 -0.6353 -0.0324 C.3 1 UNK 0.1691 23 C11 6.7086 1.4420 0.4108 C.ar 1 UNK 0.1312 24 C12 5.4639 2.0533 0.5977 C.ar 1 UNK -0.0174 25 C13 11.7084 -0.2309 -0.2453 C.3 1 UNK 0.1058 26 C14 10.4303 -2.0179 -0.0334 C.3 1 UNK 0.3225 27 C15 12.2305 1.1989 -0.3330 C.3 1 UNK -0.0053 28 C16 9.2459 -2.7262 0.1616 C.2 1 UNK 0.3263 29 C17 11.3519 2.0150 -1.2990 C.3 1 UNK -0.0503 30 C18 12.1606 -3.7618 -0.3110 C.3 1 UNK 0.1648 31 C19 10.7213 3.1947 -0.5369 C.3 1 UNK -0.0649 32 C20 7.5828 3.5629 -0.2815 C.3 1 UNK 0.0868 33 C21 6.9672 3.5908 -1.6938 C.3 1 UNK -0.0307 34 H -0.8421 -0.2283 -0.6163 H 1 UNK 0.2031 35 H1 13.4548 -1.3367 -0.5264 H 1 UNK 0.2363 36 H2 7.2652 -2.4892 0.4841 H 1 UNK 0.1706 37 H3 2.4728 -0.8716 -2.1215 H 1 UNK 0.0497 38 H4 3.2481 0.2171 -0.9724 H 1 UNK 0.0497 39 H5 1.6838 -3.2705 0.6137 H 1 UNK 0.0497 40 H6 1.4723 -3.0333 -1.1172 H 1 UNK 0.0497 41 H7 1.1460 0.7096 0.0782 H 1 UNK 0.0827 42 H8 0.9604 0.9402 -1.6544 H 1 UNK 0.0827 43 H9 -0.6120 -2.5150 0.0105 H 1 UNK 0.0827 44 H10 0.2201 -1.3895 1.0720 H 1 UNK 0.0827 45 H11 0.6470 -1.8158 -2.5558 H 1 UNK 0.0778 46 H12 -0.4065 -0.4705 -2.9210 H 1 UNK 0.0778 47 H13 -1.0655 -1.9336 -2.2294 H 1 UNK 0.0778 48 H14 5.7601 -1.7364 0.8918 H 1 UNK 0.0645 49 H15 3.4153 1.7502 1.0158 H 1 UNK 0.0638 50 H16 5.3827 3.0793 0.5213 H 1 UNK 0.0655 51 H17 13.2383 1.1879 -0.6922 H 1 UNK 0.0330 52 H18 12.1995 1.6472 0.6381 H 1 UNK 0.0330 53 H19 10.5785 1.3899 -1.6940 H 1 UNK 0.0266 54 H20 11.9518 2.3865 -2.1033 H 1 UNK 0.0266 55 H21 13.2167 -3.7725 -0.4823 H 1 UNK 0.1016 56 H22 11.6639 -4.2641 -1.1146 H 1 UNK 0.1016 57 H23 11.9436 -4.2611 0.6101 H 1 UNK 0.1016 58 H24 10.1220 2.8206 0.2667 H 1 UNK 0.0230 59 H25 10.1082 3.7635 -1.2043 H 1 UNK 0.0230 60 H26 11.4955 3.8198 -0.1435 H 1 UNK 0.0230 61 H27 8.5022 4.1103 -0.2859 H 1 UNK 0.0694 62 H28 6.8957 4.0079 0.4075 H 1 UNK 0.0694 63 H29 7.6490 3.1471 -2.3889 H 1 UNK 0.0262 64 H30 6.7756 4.6040 -1.9794 H 1 UNK 0.0262 65 H31 6.0495 3.0406 -1.6938 H 1 UNK 0.0262 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 16 1 1 5 23 4 1 6 4 32 1 7 28 5 2 8 6 12 1 9 6 13 1 10 14 7 1 11 15 7 1 12 7 17 1 13 8 21 1 14 22 8 1 15 10 9 1 16 9 26 1 17 9 30 1 18 25 10 1 19 21 11 1 20 11 28 am 21 12 14 1 22 13 15 1 23 18 16 ar 24 16 20 ar 25 19 18 ar 26 21 19 1 27 19 23 ar 28 20 24 ar 29 22 25 1 30 22 26 1 31 23 24 ar 32 25 27 1 33 26 28 1 34 27 29 1 35 29 31 1 36 32 33 1 37 7 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 20 49 1 53 24 50 1 54 27 51 1 55 27 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 31 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 33 65 1 @MOLECULE FDBD00092 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7787 -2.9475 -0.6362 S.O2 1 UNK 0.0403 2 S1 5.3516 0.3437 0.5875 S.O2 1 UNK 0.0403 3 O -1.0080 1.7306 -0.3653 O.3 1 UNK -0.4867 4 O1 1.6158 -4.0731 -1.0075 O.2 1 UNK -0.1555 5 O2 0.5537 -1.8583 -1.5658 O.2 1 UNK -0.1555 6 O3 6.7661 0.6531 0.6826 O.2 1 UNK -0.1555 7 O4 4.5908 0.0022 1.7730 O.2 1 UNK -0.1555 8 N -3.8293 1.9743 -0.3593 N.4 1 UNK 0.2357 9 N1 -0.7133 -3.5559 -0.0278 N.pl3 1 UNK -0.2209 10 N2 4.5779 1.6008 -0.2998 N.pl3 1 UNK -0.2209 11 C -4.4984 1.5804 0.8800 C.3 1 UNK -0.0280 12 C1 -5.0071 0.1408 0.7941 C.3 1 UNK 0.0127 13 C2 -2.9441 3.1141 -0.1222 C.3 1 UNK 0.0028 14 C3 -3.8768 -0.8335 0.5774 C.ar 1 UNK -0.0422 15 C4 -1.6384 2.6576 0.5089 C.3 1 UNK 0.1291 16 C5 -4.8138 2.2978 -1.3912 C.3 1 UNK -0.0430 17 C6 -3.2257 -1.4009 1.6728 C.ar 1 UNK -0.0566 18 C7 -3.4815 -1.1666 -0.7181 C.ar 1 UNK -0.0566 19 C8 -1.7842 -2.6343 0.1771 C.ar 1 UNK 0.0477 20 C9 -2.1794 -2.3013 1.4727 C.ar 1 UNK -0.0391 21 C10 -2.4352 -2.0669 -0.9184 C.ar 1 UNK -0.0391 22 C11 0.3620 1.6998 -0.3495 C.ar 1 UNK 0.1209 23 C12 3.1507 1.6345 -0.3169 C.ar 1 UNK 0.0479 24 C13 1.0650 1.3513 -1.5028 C.ar 1 UNK -0.0182 25 C14 1.0534 2.0157 0.8201 C.ar 1 UNK -0.0182 26 C15 2.4593 1.3186 -1.4865 C.ar 1 UNK -0.0359 27 C16 2.4477 1.9829 0.8364 C.ar 1 UNK -0.0359 28 C17 1.4684 -2.2605 0.8527 C.3 1 UNK 0.0736 29 C18 5.1939 -0.9995 -0.5680 C.3 1 UNK 0.0736 30 H -3.2653 1.1895 -0.6855 H 1 UNK 0.2032 31 H1 -0.8246 -4.5132 0.1732 H 1 UNK 0.1733 32 H2 5.1055 2.2778 -0.7821 H 1 UNK 0.1733 33 H3 -5.3271 2.2346 1.0535 H 1 UNK 0.0817 34 H4 -3.7946 1.6460 1.6833 H 1 UNK 0.0817 35 H5 -5.6942 0.0631 -0.0224 H 1 UNK 0.0365 36 H6 -5.4860 -0.1015 1.7198 H 1 UNK 0.0365 37 H7 -3.4293 3.8050 0.5351 H 1 UNK 0.0848 38 H8 -2.7280 3.5830 -1.0594 H 1 UNK 0.0848 39 H9 -0.9981 3.5012 0.6613 H 1 UNK 0.0751 40 H10 -1.8331 2.1932 1.4530 H 1 UNK 0.0751 41 H11 -5.4152 3.1205 -1.0650 H 1 UNK 0.0778 42 H12 -5.4385 1.4471 -1.5674 H 1 UNK 0.0778 43 H13 -4.3081 2.5625 -2.2962 H 1 UNK 0.0778 44 H14 -3.5182 -1.1545 2.6313 H 1 UNK 0.0621 45 H15 -3.9632 -0.7469 -1.5285 H 1 UNK 0.0621 46 H16 -1.6977 -2.7211 2.2831 H 1 UNK 0.0636 47 H17 -2.1427 -2.3132 -1.8769 H 1 UNK 0.0636 48 H18 0.5535 1.1177 -2.3681 H 1 UNK 0.0655 49 H19 0.5333 2.2737 1.6733 H 1 UNK 0.0655 50 H20 2.9794 1.0607 -2.3397 H 1 UNK 0.0638 51 H21 2.9592 2.2164 1.7017 H 1 UNK 0.0638 52 H22 2.4244 -1.8306 0.6377 H 1 UNK 0.0482 53 H23 1.5814 -3.0340 1.5834 H 1 UNK 0.0482 54 H24 0.8143 -1.5037 1.2326 H 1 UNK 0.0482 55 H25 5.6388 -1.8802 -0.1540 H 1 UNK 0.0482 56 H26 5.6902 -0.7447 -1.4810 H 1 UNK 0.0482 57 H27 4.1579 -1.1816 -0.7640 H 1 UNK 0.0482 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 28 1 5 2 6 2 6 2 7 2 7 2 10 1 8 2 29 1 9 3 15 1 10 3 22 1 11 8 11 1 12 8 13 1 13 8 16 1 14 9 19 1 15 10 23 1 16 11 12 1 17 12 14 1 18 13 15 1 19 14 17 ar 20 14 18 ar 21 17 20 ar 22 18 21 ar 23 19 20 ar 24 19 21 ar 25 22 24 ar 26 22 25 ar 27 23 26 ar 28 23 27 ar 29 24 26 ar 30 25 27 ar 31 8 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 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0.3943 1.2193 C.ar 1 UNK -0.0428 17 C11 3.6108 0.1376 0.0348 C.ar 1 UNK 0.0410 18 H -1.1525 3.4022 -0.6119 H 1 UNK 0.1437 19 H1 0.3314 2.5778 -0.4501 H 1 UNK 0.1437 20 H2 -5.2231 -0.5770 0.2360 H 1 UNK 0.1452 21 H3 -5.2082 1.0928 -0.1097 H 1 UNK 0.1452 22 H4 -1.3367 -2.8141 1.1981 H 1 UNK 0.0326 23 H5 0.2398 -2.0402 1.0051 H 1 UNK 0.0326 24 H6 0.9904 -0.2399 -2.0176 H 1 UNK 0.0624 25 H7 1.0154 0.6094 2.0992 H 1 UNK 0.0624 26 H8 -1.3983 -3.2379 -1.2048 H 1 UNK 0.0233 27 H9 0.0312 -3.9465 -0.4926 H 1 UNK 0.0233 28 H10 0.1515 -2.4529 -1.3912 H 1 UNK 0.0233 29 H11 3.4170 -0.2840 -2.0230 H 1 UNK 0.0632 30 H12 3.4419 0.5657 2.0933 H 1 UNK 0.0632 @BOND 1 1 17 1 2 2 7 ar 3 2 14 ar 4 3 10 ar 5 3 14 ar 6 4 10 1 7 5 14 1 8 6 7 ar 9 6 9 1 10 6 10 ar 11 7 8 1 12 8 13 1 13 9 11 ar 14 9 12 ar 15 11 15 ar 16 12 16 ar 17 15 17 ar 18 16 17 ar 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 8 22 1 24 8 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 15 29 1 31 16 30 1 @MOLECULE FDBD00094 100 105 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5548 2.9755 -0.6328 O.3 1 UNK -0.3753 2 O1 -2.7694 0.4039 -0.4922 O.3 1 UNK -0.4585 3 O2 2.5812 3.2462 -0.3882 O.3 1 UNK -0.4677 4 O3 0.7559 3.6875 0.9574 O.2 1 UNK -0.2504 5 O4 -3.5769 -0.2662 -2.5412 O.2 1 UNK -0.2505 6 O5 9.6070 0.5421 0.2309 O.3 1 UNK -0.3796 7 O6 -8.5980 -0.1021 -1.3287 O.3 1 UNK -0.3771 8 O7 -6.2176 -1.1014 2.7050 O.3 1 UNK -0.3771 9 O8 -8.6153 -0.7853 1.3552 O.3 1 UNK -0.3746 10 N 1.8435 -2.1828 0.0356 N.4 1 UNK 0.2416 11 N1 4.7974 -0.0243 0.9147 N.4 1 UNK 0.2358 12 C 1.4736 0.6751 -0.6418 C.3 1 UNK -0.0125 13 C1 0.7838 -0.4496 -1.4382 C.3 1 UNK 0.0065 14 C2 1.7371 0.2063 0.8031 C.3 1 UNK -0.0003 15 C3 0.6452 1.9741 -0.7355 C.3 1 UNK 0.0894 16 C4 2.4838 -1.1362 0.8797 C.3 1 UNK 0.0234 17 C5 1.6021 -1.7463 -1.3483 C.3 1 UNK -0.0281 18 C6 -0.6700 -0.6591 -0.9875 C.3 1 UNK -0.0052 19 C7 -0.8173 1.7912 -0.3105 C.3 1 UNK 0.1082 20 C8 -1.4803 0.6331 -1.0620 C.3 1 UNK 0.1303 21 C9 3.9567 -1.0529 0.5959 C.3 1 UNK 0.0249 22 C10 2.6213 -3.4462 0.0720 C.3 1 UNK -0.0309 23 C11 4.7063 -2.0592 0.0204 C.3 1 UNK 0.0200 24 C12 4.0793 -3.3311 -0.4388 C.3 1 UNK -0.0039 25 C13 1.3046 3.0677 0.0563 C.2 1 UNK 0.3129 26 C14 6.0538 -1.6127 -0.0429 C.3 1 UNK 0.0105 27 C15 6.0831 -0.3340 0.5236 C.3 1 UNK -0.0164 28 C16 -2.7520 3.0530 0.1217 C.3 1 UNK 0.0370 29 C17 7.2558 -2.1673 -0.5261 C.3 1 UNK -0.0423 30 C18 -3.7237 -0.0456 -1.3490 C.2 1 UNK 0.3107 31 C19 7.2604 0.4152 0.6313 C.3 1 UNK 0.0168 32 C20 8.4394 -1.4275 -0.4257 C.3 1 UNK -0.0260 33 C21 8.4393 -0.1562 0.1444 C.3 1 UNK 0.0634 34 C22 3.3292 4.2648 0.2832 C.3 1 UNK 0.0817 35 C23 -5.0117 -0.2420 -0.6372 C.3 1 UNK 0.0613 36 C24 -5.0164 -0.5851 0.7149 C.3 1 UNK -0.0111 37 C25 -6.2174 -0.0809 -1.3198 C.3 1 UNK -0.0111 38 C26 -7.4276 -0.2628 -0.6505 C.3 1 UNK 0.0876 39 C27 -6.2266 -0.7669 1.3843 C.3 1 UNK 0.0876 40 C28 9.5441 1.8371 0.8240 C.3 1 UNK 0.0368 41 C29 -7.4322 -0.6057 0.7016 C.3 1 UNK 0.1104 42 C30 -9.1430 -1.2571 -1.9637 C.3 1 UNK 0.0369 43 C31 -4.9429 -1.2468 3.3279 C.3 1 UNK 0.0369 44 C32 -9.1910 0.3608 1.9776 C.3 1 UNK 0.0370 45 H 0.9241 -2.3553 0.4423 H 1 UNK 0.2038 46 H1 4.7777 0.1291 1.9229 H 1 UNK 0.2021 47 H2 4.4930 0.8214 0.4326 H 1 UNK 0.2021 48 H3 2.4301 0.9012 -1.0648 H 1 UNK 0.0316 49 H4 0.7434 -0.1530 -2.4655 H 1 UNK 0.0357 50 H5 0.7969 0.1011 1.3030 H 1 UNK 0.0325 51 H6 2.3598 0.9425 1.2669 H 1 UNK 0.0325 52 H7 0.6188 2.2524 -1.7683 H 1 UNK 0.0443 53 H8 2.4009 -1.4238 1.9070 H 1 UNK 0.0908 54 H9 1.0707 -2.5203 -1.8615 H 1 UNK 0.0817 55 H10 2.5562 -1.5524 -1.7922 H 1 UNK 0.0817 56 H11 -0.6718 -1.0109 0.0230 H 1 UNK 0.0306 57 H12 -1.1217 -1.3725 -1.6447 H 1 UNK 0.0306 58 H13 -0.8231 1.5900 0.7404 H 1 UNK 0.0641 59 H14 -1.5471 0.9085 -2.0938 H 1 UNK 0.0760 60 H15 2.9035 -0.8665 0.5641 H 1 UNK 0.0910 61 H16 2.1130 -4.1668 -0.5341 H 1 UNK 0.0815 62 H17 2.6862 -3.7284 1.1021 H 1 UNK 0.0815 63 H18 4.7880 -3.0698 -0.3216 H 1 UNK 0.0364 64 H19 4.0784 -3.3547 -1.5085 H 1 UNK 0.0322 65 H20 4.6440 -4.1510 -0.0467 H 1 UNK 0.0322 66 H21 6.3802 -2.5179 -0.5108 H 1 UNK 0.0360 67 H22 6.6957 0.5090 0.7664 H 1 UNK 0.0854 68 H23 -3.2810 3.9457 -0.1394 H 1 UNK 0.0524 69 H24 -2.5155 3.0708 1.1651 H 1 UNK 0.0524 70 H25 -3.3634 2.2010 -0.0909 H 1 UNK 0.0524 71 H26 7.1069 -2.3790 -1.5643 H 1 UNK 0.0271 72 H27 7.4251 -3.0056 0.1170 H 1 UNK 0.0271 73 H28 7.4119 0.6255 1.6694 H 1 UNK 0.0345 74 H29 7.0959 1.2696 0.0086 H 1 UNK 0.0345 75 H30 8.8148 -1.3155 -1.4214 H 1 UNK 0.0290 76 H31 9.0189 -1.9993 0.2686 H 1 UNK 0.0290 77 H32 7.5572 -0.7350 -0.0338 H 1 UNK 0.0598 78 H33 4.3107 4.3233 -0.1388 H 1 UNK 0.0661 79 H34 3.4020 4.0265 1.3238 H 1 UNK 0.0661 80 H35 2.8342 5.2062 0.1667 H 1 UNK 0.0661 81 H36 -4.8896 -1.2724 -0.8983 H 1 UNK 0.0415 82 H37 -4.4908 0.1902 1.2321 H 1 UNK 0.0299 83 H38 -4.5822 -1.5630 0.7219 H 1 UNK 0.0299 84 H39 -6.2069 -0.7758 -2.1334 H 1 UNK 0.0299 85 H40 -6.2250 0.9611 -1.5628 H 1 UNK 0.0299 86 H41 -7.9673 -0.5319 0.2333 H 1 UNK 0.0623 87 H42 -7.2958 -0.8087 1.3816 H 1 UNK 0.0623 88 H43 10.5207 2.2742 0.8305 H 1 UNK 0.0524 89 H44 9.1846 1.7524 1.8282 H 1 UNK 0.0524 90 H45 8.8798 2.4565 0.2584 H 1 UNK 0.0524 91 H46 -7.3992 0.4048 1.0517 H 1 UNK 0.0648 92 H47 -10.0557 -0.9956 -2.4572 H 1 UNK 0.0524 93 H48 -9.3380 -2.0097 -1.2285 H 1 UNK 0.0524 94 H49 -8.4442 -1.6325 -2.6817 H 1 UNK 0.0524 95 H50 -5.0765 -1.5087 4.3567 H 1 UNK 0.0524 96 H51 -4.4062 -0.3235 3.2617 H 1 UNK 0.0524 97 H52 -4.3897 -2.0172 2.8326 H 1 UNK 0.0524 98 H53 -10.1099 0.0854 2.4517 H 1 UNK 0.0524 99 H54 -9.3818 1.1102 1.2381 H 1 UNK 0.0524 100 H55 -8.5134 0.7470 2.7102 H 1 UNK 0.0524 @BOND 1 1 19 1 2 1 28 1 3 2 20 1 4 2 30 1 5 3 25 1 6 3 34 1 7 4 25 2 8 5 30 2 9 6 33 1 10 6 40 1 11 7 38 1 12 7 42 1 13 8 39 1 14 8 43 1 15 9 41 1 16 9 44 1 17 10 16 1 18 10 17 1 19 10 22 1 20 11 21 1 21 11 27 1 22 12 13 1 23 12 14 1 24 12 15 1 25 13 17 1 26 13 18 1 27 14 16 1 28 15 19 1 29 15 25 1 30 16 21 1 31 18 20 1 32 19 20 1 33 21 23 1 34 22 24 1 35 23 24 1 36 23 26 1 37 26 27 1 38 26 29 1 39 27 31 1 40 29 32 1 41 30 35 1 42 31 33 1 43 32 33 1 44 35 36 1 45 35 37 1 46 36 39 1 47 37 38 1 48 38 41 1 49 39 41 1 50 10 45 1 51 11 46 1 52 11 47 1 53 12 48 1 54 13 49 1 55 14 50 1 56 14 51 1 57 15 52 1 58 16 53 1 59 17 54 1 60 17 55 1 61 18 56 1 62 18 57 1 63 19 58 1 64 20 59 1 65 21 60 1 66 22 61 1 67 22 62 1 68 23 63 1 69 24 64 1 70 24 65 1 71 26 66 1 72 27 67 1 73 28 68 1 74 28 69 1 75 28 70 1 76 29 71 1 77 29 72 1 78 31 73 1 79 31 74 1 80 32 75 1 81 32 76 1 82 33 77 1 83 34 78 1 84 34 79 1 85 34 80 1 86 35 81 1 87 36 82 1 88 36 83 1 89 37 84 1 90 37 85 1 91 38 86 1 92 39 87 1 93 40 88 1 94 40 89 1 95 40 90 1 96 41 91 1 97 42 92 1 98 42 93 1 99 42 94 1 100 43 95 1 101 43 96 1 102 43 97 1 103 44 98 1 104 44 99 1 105 44 100 1 @MOLECULE FDBD00095 126 128 0 0 0 SMALL USER_CHARGES @ATOM 1 N -3.8296 4.2971 0.8323 N.4 1 UNK 0.2371 2 C -2.7051 3.8411 0.0003 C.3 1 UNK -0.0291 3 C1 -5.1018 3.6631 0.4260 C.3 1 UNK 0.0054 4 C2 -1.7403 2.9850 0.8413 C.3 1 UNK -0.0009 5 C3 -1.1018 1.8904 -0.0383 C.3 1 UNK -0.0144 6 C4 -0.7094 0.6664 0.8153 C.3 1 UNK 0.0901 7 C5 -0.3656 -0.5406 -0.0852 C.3 1 UNK 0.0950 8 C6 -1.5854 -0.9911 -0.9144 C.3 1 UNK 0.0124 9 C7 -1.6216 -2.5306 -1.0299 C.3 1 UNK 0.0793 10 C8 -3.0635 -3.0343 -1.2735 C.3 1 UNK 0.0801 11 C9 -4.0313 -2.2727 -0.4108 C.2 1 UNK 0.3128 12 O -4.3543 -1.0617 -0.8795 O.3 1 UNK -0.4581 13 C10 -5.0332 -0.2369 0.0800 C.3 1 UNK 0.1337 14 C11 -5.0814 1.2307 -0.4070 C.3 1 UNK 0.1308 15 C12 -5.1619 2.1689 0.8174 C.3 1 UNK 0.1290 16 C13 -3.8909 5.7619 0.7074 C.3 1 UNK -0.0427 17 C14 -6.2994 4.3621 1.0998 C.3 1 UNK -0.0191 18 O1 -4.1839 1.8383 1.8084 O.3 1 UNK -0.3832 19 O2 -6.2192 1.4498 -1.2461 O.3 1 UNK -0.3824 20 C15 -3.4382 -2.9263 -2.7641 C.3 1 UNK -0.0499 21 O3 -1.8131 0.2934 1.6465 O.3 1 UNK -0.3863 22 C16 -0.6512 3.8808 1.4595 C.3 1 UNK -0.0575 23 C17 0.4862 1.0178 1.7215 C.3 1 UNK -0.0336 24 C18 -3.8201 1.5411 -1.2347 C.3 1 UNK -0.0299 25 C19 -6.4286 -0.7647 0.4814 C.3 1 UNK -0.0157 26 O4 -1.1026 -3.1006 0.1785 O.3 1 UNK -0.3468 27 O5 0.7924 -0.3531 -0.9069 O.3 1 UNK -0.3421 28 O6 -4.4546 -2.7466 0.6317 O.2 1 UNK -0.2504 29 C20 -7.2357 -1.1796 -0.7639 C.3 1 UNK -0.0618 30 C21 -0.7009 -4.4575 -0.0311 C.3 1 UNK 0.1627 31 C22 3.2465 -0.3442 -0.9889 C.3 1 UNK 0.1482 32 C23 1.9770 -0.6408 -0.1558 C.3 1 UNK 0.1909 33 O7 1.9435 -2.0080 0.2813 O.3 1 UNK -0.3454 34 C24 3.0384 -2.2784 1.1669 C.3 1 UNK 0.0642 35 C25 4.4049 -2.0359 0.4901 C.3 1 UNK 0.0190 36 C26 4.2133 -1.5460 -0.9611 C.3 1 UNK 0.0124 37 C27 0.0663 -4.9376 1.2156 C.3 1 UNK 0.0298 38 O8 -1.8292 -5.3114 -0.2571 O.3 1 UNK -0.3456 39 C28 -1.3940 -6.6389 -0.5769 C.3 1 UNK 0.0874 40 C29 -0.6137 -7.2632 0.6009 C.3 1 UNK 0.1098 41 C30 0.5888 -6.3689 0.9870 C.3 1 UNK 0.0991 42 O9 2.9218 -0.0346 -2.3477 O.3 1 UNK -0.3813 43 C31 -2.6276 -7.5036 -0.8971 C.3 1 UNK -0.0361 44 C32 1.6314 -6.3367 -0.1512 C.3 1 UNK -0.0331 45 C33 2.9597 -3.7403 1.6436 C.3 1 UNK -0.0384 46 N1 5.4966 -1.1943 -1.5941 N.4 1 UNK 0.2351 47 O10 1.1947 -6.7905 2.2199 O.3 1 UNK -0.3740 48 O11 -0.1817 -8.5774 0.2338 O.3 1 UNK -0.3864 49 C34 1.7808 -8.0934 2.1083 C.3 1 UNK 0.0373 50 C35 6.3377 -2.3890 -1.7615 C.3 1 UNK -0.0430 51 C36 6.2278 -0.1645 -0.8386 C.3 1 UNK -0.0430 52 C37 -1.6109 -0.3328 -2.3075 C.3 1 UNK -0.0576 53 H -3.6846 4.0271 1.8052 H 1 UNK 0.2034 54 H1 -2.1812 4.6912 -0.3840 H 1 UNK 0.0817 55 H2 -3.0834 3.2516 -0.8086 H 1 UNK 0.0817 56 H3 -5.1513 3.7562 -0.6388 H 1 UNK 0.0875 57 H4 -2.2865 2.5122 1.6306 H 1 UNK 0.0351 58 H5 -0.2263 2.2850 -0.5102 H 1 UNK 0.0298 59 H6 -1.8134 1.5823 -0.7756 H 1 UNK 0.0298 60 H7 -0.1045 -1.3305 0.5877 H 1 UNK 0.0629 61 H8 -2.4644 -0.6661 -0.3980 H 1 UNK 0.0349 62 H9 -1.0220 -2.8306 -1.8638 H 1 UNK 0.0608 63 H10 -3.1156 -4.0682 -1.0028 H 1 UNK 0.0436 64 H11 -4.4580 -0.2775 0.9813 H 1 UNK 0.0764 65 H12 -6.1245 2.0095 1.2566 H 1 UNK 0.0680 66 H13 -4.0432 6.0263 -0.3182 H 1 UNK 0.0778 67 H14 -2.9723 6.1881 1.0530 H 1 UNK 0.0778 68 H15 -4.7018 6.1365 1.2965 H 1 UNK 0.0778 69 H16 -6.2245 4.2535 2.1616 H 1 UNK 0.0285 70 H17 -7.2105 3.9163 0.7591 H 1 UNK 0.0285 71 H18 -6.2944 5.4016 0.8463 H 1 UNK 0.0285 72 H19 -3.2954 1.9717 1.4429 H 1 UNK 0.2102 73 H20 -7.0297 1.2609 -0.7477 H 1 UNK 0.2104 74 H21 -3.3961 -1.9016 -3.0691 H 1 UNK 0.0238 75 H22 -4.4294 -3.3017 -2.9108 H 1 UNK 0.0238 76 H23 -2.7493 -3.5006 -3.3476 H 1 UNK 0.0238 77 H24 -2.5753 0.0687 1.0903 H 1 UNK 0.2103 78 H25 -0.0976 4.3595 0.6789 H 1 UNK 0.0234 79 H26 0.0102 3.2821 2.0502 H 1 UNK 0.0234 80 H27 -1.1093 4.6233 2.0789 H 1 UNK 0.0234 81 H28 1.3221 1.2996 1.1159 H 1 UNK 0.0258 82 H29 0.7465 0.1662 2.3147 H 1 UNK 0.0258 83 H30 0.2203 1.8316 2.3632 H 1 UNK 0.0258 84 H31 -2.9503 1.3856 -0.6313 H 1 UNK 0.0259 85 H32 -3.8498 2.5594 -1.5618 H 1 UNK 0.0259 86 H33 -3.7840 0.8939 -2.0860 H 1 UNK 0.0259 87 H34 -6.9584 0.0053 1.0023 H 1 UNK 0.0299 88 H35 -6.3034 -1.6214 1.1101 H 1 UNK 0.0299 89 H36 -7.3683 -0.3310 -1.4020 H 1 UNK 0.0231 90 H37 -8.1924 -1.5513 -0.4614 H 1 UNK 0.0231 91 H38 -6.7069 -1.9446 -1.2931 H 1 UNK 0.0231 92 H39 -0.0794 -4.5022 -0.9009 H 1 UNK 0.0911 93 H40 3.7209 0.5064 -0.5457 H 1 UNK 0.0702 94 H41 2.0112 -0.0059 0.7048 H 1 UNK 0.0939 95 H42 2.9602 -1.6071 1.9965 H 1 UNK 0.0596 96 H43 4.9605 -2.9503 0.4821 H 1 UNK 0.0346 97 H44 4.9340 -1.2860 1.0402 H 1 UNK 0.0346 98 H45 3.7905 -2.3500 -1.5265 H 1 UNK 0.0879 99 H46 -0.5892 -4.9295 2.0612 H 1 UNK 0.0343 100 H47 0.8939 -4.2836 1.3951 H 1 UNK 0.0343 101 H48 -0.7413 -6.5961 -1.4237 H 1 UNK 0.0621 102 H49 -1.2518 -7.3342 1.4568 H 1 UNK 0.0648 103 H50 2.4907 -0.7998 -2.7595 H 1 UNK 0.2103 104 H51 -3.2708 -7.5377 -0.0427 H 1 UNK 0.0255 105 H52 -2.3129 -8.4954 -1.1464 H 1 UNK 0.0255 106 H53 -3.1561 -7.0784 -1.7246 H 1 UNK 0.0255 107 H54 1.1597 -6.0208 -1.0582 H 1 UNK 0.0258 108 H55 2.0432 -7.3151 -0.2854 H 1 UNK 0.0258 109 H56 2.4139 -5.6519 0.1011 H 1 UNK 0.0258 110 H57 3.0396 -4.3950 0.8010 H 1 UNK 0.0255 111 H58 2.0240 -3.9051 2.1359 H 1 UNK 0.0255 112 H59 3.7608 -3.9368 2.3252 H 1 UNK 0.0255 113 H60 5.2777 -0.8056 -2.5114 H 1 UNK 0.2031 114 H61 0.3978 -8.5223 -0.5421 H 1 UNK 0.2100 115 H62 2.2194 -8.3686 3.0447 H 1 UNK 0.0524 116 H63 2.5361 -8.0810 1.3505 H 1 UNK 0.0524 117 H64 1.0244 -8.8035 1.8464 H 1 UNK 0.0524 118 H65 6.5694 -2.7995 -0.8009 H 1 UNK 0.0778 119 H66 7.2441 -2.1197 -2.2623 H 1 UNK 0.0778 120 H67 5.8116 -3.1170 -2.3430 H 1 UNK 0.0778 121 H68 6.4735 -0.5415 0.1322 H 1 UNK 0.0778 122 H69 5.6149 0.7068 -0.7383 H 1 UNK 0.0778 123 H70 7.1266 0.0899 -1.3604 H 1 UNK 0.0778 124 H71 -0.7449 -0.6329 -2.8597 H 1 UNK 0.0234 125 H72 -1.6135 0.7317 -2.1990 H 1 UNK 0.0234 126 H73 -2.4920 -0.6401 -2.8311 H 1 UNK 0.0234 @BOND 1 2 1 1 2 1 3 1 3 1 16 1 4 4 2 1 5 3 17 1 6 5 4 1 7 4 22 1 8 6 5 1 9 7 6 1 10 6 21 1 11 6 23 1 12 7 8 1 13 27 7 1 14 8 9 1 15 8 52 1 16 9 10 1 17 9 26 1 18 10 11 1 19 10 20 1 20 11 12 1 21 11 28 2 22 12 13 1 23 13 14 1 24 13 25 1 25 14 15 1 26 14 19 1 27 14 24 1 28 3 15 1 29 15 18 1 30 25 29 1 31 26 30 1 32 30 38 1 33 32 31 1 34 31 36 1 35 31 42 1 36 32 27 1 37 32 33 1 38 33 34 1 39 34 35 1 40 34 45 1 41 35 36 1 42 36 46 1 43 30 37 1 44 37 41 1 45 38 39 1 46 39 40 1 47 39 43 1 48 40 41 1 49 40 48 1 50 41 44 1 51 41 47 1 52 46 50 1 53 46 51 1 54 47 49 1 55 1 53 1 56 2 54 1 57 2 55 1 58 3 56 1 59 4 57 1 60 5 58 1 61 5 59 1 62 7 60 1 63 8 61 1 64 9 62 1 65 10 63 1 66 13 64 1 67 15 65 1 68 16 66 1 69 16 67 1 70 16 68 1 71 17 69 1 72 17 70 1 73 17 71 1 74 18 72 1 75 19 73 1 76 20 74 1 77 20 75 1 78 20 76 1 79 21 77 1 80 22 78 1 81 22 79 1 82 22 80 1 83 23 81 1 84 23 82 1 85 23 83 1 86 24 84 1 87 24 85 1 88 24 86 1 89 25 87 1 90 25 88 1 91 29 89 1 92 29 90 1 93 29 91 1 94 30 92 1 95 31 93 1 96 32 94 1 97 34 95 1 98 35 96 1 99 35 97 1 100 36 98 1 101 37 99 1 102 37 100 1 103 39 101 1 104 40 102 1 105 42 103 1 106 43 104 1 107 43 105 1 108 43 106 1 109 44 107 1 110 44 108 1 111 44 109 1 112 45 110 1 113 45 111 1 114 45 112 1 115 46 113 1 116 48 114 1 117 49 115 1 118 49 116 1 119 49 117 1 120 50 118 1 121 50 119 1 122 50 120 1 123 51 121 1 124 51 122 1 125 51 123 1 126 52 124 1 127 52 125 1 128 52 126 1 @MOLECULE FDBD00096 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.5841 2.1404 1.4284 Cl 1 UNK -0.0831 2 S -4.5228 -0.1043 0.7230 S.2 1 UNK -0.1009 3 N -0.3317 0.9523 -0.3883 N.4 1 UNK 0.2421 4 C -1.3329 1.9263 -0.8716 C.3 1 UNK -0.0267 5 C1 -0.7634 -0.4419 -0.6360 C.3 1 UNK -0.0048 6 C2 -2.6412 1.8277 -0.0618 C.3 1 UNK 0.0194 7 C3 -2.1458 -0.6567 -0.0968 C.ar 1 UNK 0.0074 8 C4 -3.0084 0.3944 0.1383 C.ar 1 UNK 0.0030 9 C5 0.9659 1.1946 -1.0191 C.3 1 UNK -0.0042 10 C6 2.0310 0.2762 -0.4814 C.ar 1 UNK 0.0154 11 C7 -2.7618 -1.9074 0.2086 C.ar 1 UNK -0.0462 12 C8 -4.0537 -1.7518 0.6654 C.ar 1 UNK -0.0236 13 C9 2.8017 0.6320 0.6183 C.ar 1 UNK 0.0492 14 C10 2.2223 -0.9434 -1.1193 C.ar 1 UNK -0.0521 15 C11 3.7790 -0.2457 1.0880 C.ar 1 UNK -0.0429 16 C12 3.1997 -1.8209 -0.6496 C.ar 1 UNK -0.0612 17 C13 3.9780 -1.4720 0.4539 C.ar 1 UNK -0.0604 18 H -0.2423 1.0800 0.6197 H 1 UNK 0.2040 19 H1 -1.5440 1.7281 -1.9017 H 1 UNK 0.0818 20 H2 -0.9331 2.9116 -0.7517 H 1 UNK 0.0818 21 H3 -0.0861 -1.1135 -0.1512 H 1 UNK 0.0867 22 H4 -0.7662 -0.6256 -1.6901 H 1 UNK 0.0867 23 H5 -3.4259 2.3240 -0.5936 H 1 UNK 0.0370 24 H6 -2.5008 2.2918 0.8920 H 1 UNK 0.0370 25 H7 1.2568 2.2076 -0.8342 H 1 UNK 0.0868 26 H8 0.8652 1.0079 -2.0679 H 1 UNK 0.0868 27 H9 -2.2950 -2.8214 0.1003 H 1 UNK 0.0627 28 H10 -4.6662 -2.5355 0.9403 H 1 UNK 0.0693 29 H11 1.6448 -1.1985 -1.9356 H 1 UNK 0.0623 30 H12 4.3548 0.0123 1.9047 H 1 UNK 0.0632 31 H13 3.3469 -2.7283 -1.1187 H 1 UNK 0.0618 32 H14 4.7011 -2.1212 0.8013 H 1 UNK 0.0618 @BOND 1 1 13 1 2 2 8 ar 3 2 12 ar 4 3 4 1 5 3 5 1 6 3 9 1 7 4 6 1 8 5 7 1 9 6 8 1 10 7 8 ar 11 7 11 ar 12 9 10 1 13 10 13 ar 14 10 14 ar 15 11 12 ar 16 13 15 ar 17 14 16 ar 18 15 17 ar 19 16 17 ar 20 3 18 1 21 4 19 1 22 4 20 1 23 5 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 9 25 1 28 9 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 @MOLECULE FDBD00097 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 O 6.7312 1.1601 0.5506 O.3 1 UNK -0.4585 2 O1 8.2135 1.1460 -1.1547 O.2 1 UNK -0.2468 3 O2 8.7865 0.0736 2.0026 O.3 1 UNK -0.3698 4 N 3.5250 0.7462 0.0645 N.4 1 UNK 0.2477 5 C 3.4830 2.1376 0.5490 C.3 1 UNK -0.0152 6 C1 3.9164 0.9009 -1.3487 C.3 1 UNK -0.0152 7 C2 2.7555 2.8964 -0.5786 C.3 1 UNK -0.0044 8 C3 3.0374 2.0661 -1.8440 C.3 1 UNK -0.0044 9 C4 4.4007 -0.1506 0.8411 C.3 1 UNK -0.0294 10 C5 2.1809 0.1444 0.1398 C.3 1 UNK -0.0294 11 C6 4.8978 2.7508 0.6587 C.3 1 UNK 0.0278 12 C7 5.3835 1.3652 -1.4925 C.3 1 UNK 0.0278 13 C8 5.9594 2.0746 -0.2409 C.3 1 UNK 0.1134 14 C9 2.3722 -1.3788 0.2473 C.3 1 UNK -0.0076 15 C10 3.8177 -1.5701 0.7318 C.3 1 UNK -0.0076 16 C11 7.8277 0.7199 -0.0765 C.2 1 UNK 0.3488 17 C12 8.5587 -0.3699 0.6596 C.3 1 UNK 0.2134 18 C13 9.8954 -0.6928 -0.0139 C.ar 1 UNK -0.0008 19 C14 7.6746 -1.6195 0.6726 C.ar 1 UNK -0.0008 20 C15 11.1006 -0.3456 0.6036 C.ar 1 UNK -0.0550 21 C16 7.5083 -2.3577 1.8479 C.ar 1 UNK -0.0550 22 C17 9.9187 -1.3388 -1.2536 C.ar 1 UNK -0.0550 23 C18 7.0232 -2.0283 -0.4952 C.ar 1 UNK -0.0550 24 C19 12.3194 -0.6398 -0.0128 C.ar 1 UNK -0.0614 25 C20 6.6986 -3.4962 1.8557 C.ar 1 UNK -0.0614 26 C21 11.1357 -1.6344 -1.8729 C.ar 1 UNK -0.0614 27 C22 6.2236 -3.1738 -0.4939 C.ar 1 UNK -0.0614 28 C23 12.3374 -1.2844 -1.2522 C.ar 1 UNK -0.0617 29 C24 6.0599 -3.9079 0.6834 C.ar 1 UNK -0.0617 30 H 9.3468 0.8653 1.9910 H 1 UNK 0.2117 31 H1 3.0230 2.1913 1.5136 H 1 UNK 0.0853 32 H2 3.8062 -0.0230 -1.8770 H 1 UNK 0.0853 33 H3 3.1461 3.8872 -0.6813 H 1 UNK 0.0322 34 H4 1.7083 3.0047 -0.3872 H 1 UNK 0.0322 35 H5 2.1257 1.6994 -2.2674 H 1 UNK 0.0322 36 H6 3.5143 2.6399 -2.6110 H 1 UNK 0.0322 37 H7 4.4237 0.1575 1.8655 H 1 UNK 0.0815 38 H8 5.4012 -0.1227 0.4628 H 1 UNK 0.0815 39 H9 1.6222 0.3828 -0.7410 H 1 UNK 0.0815 40 H10 1.6419 0.5209 0.9839 H 1 UNK 0.0815 41 H11 5.2200 2.6690 1.6758 H 1 UNK 0.0356 42 H12 4.8175 3.7648 0.3266 H 1 UNK 0.0356 43 H13 5.4395 2.0448 -2.3171 H 1 UNK 0.0356 44 H14 5.9692 0.4816 -1.6375 H 1 UNK 0.0356 45 H15 6.5777 2.8573 -0.6280 H 1 UNK 0.0738 46 H16 2.2317 -1.8429 -0.7065 H 1 UNK 0.0319 47 H17 1.6645 -1.8246 0.9146 H 1 UNK 0.0319 48 H18 3.8322 -2.0556 1.6852 H 1 UNK 0.0319 49 H19 4.3845 -2.1837 0.0631 H 1 UNK 0.0319 50 H20 11.0900 0.1303 1.5192 H 1 UNK 0.0621 51 H21 7.9855 -2.0605 2.7133 H 1 UNK 0.0621 52 H22 9.0322 -1.5987 -1.7137 H 1 UNK 0.0621 53 H23 7.1338 -1.4807 -1.3629 H 1 UNK 0.0621 54 H24 13.2062 -0.3810 0.4473 H 1 UNK 0.0618 55 H25 6.5722 -4.0333 2.7278 H 1 UNK 0.0618 56 H26 11.1470 -2.1110 -2.7882 H 1 UNK 0.0618 57 H27 5.7544 -3.4774 -1.3615 H 1 UNK 0.0618 58 H28 13.2371 -1.5017 -1.7086 H 1 UNK 0.0618 59 H29 5.4679 -4.7532 0.6871 H 1 UNK 0.0618 @BOND 1 1 13 1 2 16 1 1 3 16 2 2 4 17 3 1 5 5 4 1 6 6 4 1 7 4 9 1 8 4 10 1 9 5 7 1 10 11 5 1 11 6 8 1 12 12 6 1 13 8 7 1 14 9 15 1 15 10 14 1 16 13 11 1 17 13 12 1 18 14 15 1 19 16 17 1 20 17 18 1 21 17 19 1 22 18 20 ar 23 18 22 ar 24 19 21 ar 25 19 23 ar 26 20 24 ar 27 21 25 ar 28 22 26 ar 29 23 27 ar 30 24 28 ar 31 25 29 ar 32 26 28 ar 33 27 29 ar 34 3 30 1 35 5 31 1 36 6 32 1 37 7 33 1 38 7 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 9 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 14 46 1 51 14 47 1 52 15 48 1 53 15 49 1 54 20 50 1 55 21 51 1 56 22 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 29 59 1 @MOLECULE FDBD00098 58 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1132 2.3381 -0.3089 O.3 1 UNK -0.4948 2 O1 -7.7611 -2.2552 -0.4420 O.co2 1 UNK -0.5446 3 O2 -8.2753 -0.2520 0.5010 O.co2 1 UNK -0.5446 4 C 3.3032 -0.3789 0.0393 C.3 1 UNK -0.0000 5 C1 3.5598 -2.9146 0.3124 C.3 1 UNK -0.0397 6 C2 5.1468 -1.6621 -1.1790 C.3 1 UNK -0.0397 7 C3 5.2734 -1.3799 1.3221 C.3 1 UNK -0.0397 8 C4 2.5680 -1.7418 0.2303 C.3 1 UNK -0.0404 9 C5 4.1487 -0.4938 -1.2640 C.3 1 UNK -0.0404 10 C6 4.2757 -0.2107 1.2444 C.3 1 UNK -0.0404 11 C7 4.3777 -2.9763 -0.9854 C.3 1 UNK -0.0473 12 C8 4.5036 -2.6954 1.5029 C.3 1 UNK -0.0473 13 C9 6.0857 -1.4408 0.0182 C.3 1 UNK -0.0473 14 C10 2.3355 0.7528 -0.0397 C.ar 1 UNK 0.0010 15 C11 2.7822 2.0641 -0.2106 C.ar 1 UNK 0.1238 16 C12 0.9677 0.4919 0.0589 C.ar 1 UNK -0.0468 17 C13 0.0494 1.5394 -0.0132 C.ar 1 UNK -0.0174 18 C14 1.8639 3.1116 -0.2826 C.ar 1 UNK -0.0191 19 C15 0.4974 2.8492 -0.1839 C.ar 1 UNK -0.0506 20 C16 -1.3680 1.2678 0.0898 C.ar 1 UNK -0.0173 21 C17 4.4823 3.7047 -0.4821 C.3 1 UNK 0.0788 22 C18 -1.8796 0.0487 -0.3561 C.ar 1 UNK -0.0463 23 C19 -2.2210 2.2242 0.6328 C.ar 1 UNK -0.0534 24 C20 -3.2532 -0.2289 -0.2637 C.ar 1 UNK -0.0173 25 C21 -3.5883 1.9654 0.7322 C.ar 1 UNK -0.0534 26 C22 -4.1203 0.7438 0.2885 C.ar 1 UNK -0.0172 27 C23 -3.7853 -1.4504 -0.7074 C.ar 1 UNK -0.0534 28 C24 -5.4940 0.4663 0.3809 C.ar 1 UNK -0.0452 29 C25 -5.1526 -1.7093 -0.6079 C.ar 1 UNK -0.0523 30 C26 -6.0053 -0.7530 -0.0648 C.ar 1 UNK -0.0021 31 C27 -7.4304 -1.0251 0.0379 C.2 1 UNK 0.0717 32 H 3.0261 -3.8328 0.4431 H 1 UNK 0.0301 33 H1 5.7193 -1.7119 -2.0816 H 1 UNK 0.0301 34 H2 5.9336 -1.2344 2.1515 H 1 UNK 0.0301 35 H3 1.9105 -1.9007 -0.5988 H 1 UNK 0.0276 36 H4 2.0217 -1.7010 1.1494 H 1 UNK 0.0276 37 H5 4.6899 0.4176 -1.4104 H 1 UNK 0.0276 38 H6 3.4849 -0.6744 -2.0836 H 1 UNK 0.0276 39 H7 3.7067 -0.1767 2.1499 H 1 UNK 0.0276 40 H8 4.8269 0.6966 1.1108 H 1 UNK 0.0276 41 H9 3.7179 -3.1270 -1.8142 H 1 UNK 0.0271 42 H10 5.0734 -3.7871 -0.9260 H 1 UNK 0.0271 43 H11 5.1975 -3.5079 1.5601 H 1 UNK 0.0271 44 H12 3.9292 -2.6471 2.4043 H 1 UNK 0.0271 45 H13 6.6149 -0.5201 -0.1125 H 1 UNK 0.0271 46 H14 6.7788 -2.2540 0.0749 H 1 UNK 0.0271 47 H15 0.6356 -0.4770 0.1853 H 1 UNK 0.0628 48 H16 2.1954 4.0807 -0.4089 H 1 UNK 0.0654 49 H17 -0.1820 3.6242 -0.2372 H 1 UNK 0.0625 50 H18 5.5477 3.7812 -0.5446 H 1 UNK 0.0660 51 H19 4.1319 4.2772 0.3512 H 1 UNK 0.0660 52 H20 4.0442 4.0811 -1.3828 H 1 UNK 0.0660 53 H21 -1.2420 -0.6563 -0.7580 H 1 UNK 0.0630 54 H22 -1.8417 3.1257 0.9622 H 1 UNK 0.0624 55 H23 -4.2152 2.6789 1.1359 H 1 UNK 0.0624 56 H24 -3.1585 -2.1639 -1.1112 H 1 UNK 0.0624 57 H25 -6.1316 1.1714 0.7825 H 1 UNK 0.0630 58 H26 -5.5320 -2.6107 -0.9373 H 1 UNK 0.0624 @BOND 1 1 15 1 2 1 21 1 3 2 31 ar 4 3 31 ar 5 4 8 1 6 4 9 1 7 4 10 1 8 4 14 1 9 5 8 1 10 5 11 1 11 5 12 1 12 6 9 1 13 6 11 1 14 6 13 1 15 7 10 1 16 7 12 1 17 7 13 1 18 14 15 ar 19 14 16 ar 20 15 18 ar 21 16 17 ar 22 17 19 ar 23 17 20 1 24 18 19 ar 25 20 22 ar 26 20 23 ar 27 22 24 ar 28 23 25 ar 29 24 26 ar 30 24 27 ar 31 25 26 ar 32 26 28 ar 33 27 29 ar 34 28 30 ar 35 29 30 ar 36 30 31 1 37 5 32 1 38 6 33 1 39 7 34 1 40 8 35 1 41 8 36 1 42 9 37 1 43 9 38 1 44 10 39 1 45 10 40 1 46 11 41 1 47 11 42 1 48 12 43 1 49 12 44 1 50 13 45 1 51 13 46 1 52 16 47 1 53 18 48 1 54 19 49 1 55 21 50 1 56 21 51 1 57 21 52 1 58 22 53 1 59 23 54 1 60 25 55 1 61 27 56 1 62 28 57 1 63 29 58 1 @MOLECULE FDBD00099 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4999 0.6269 1.9851 O.3 1 UNK -0.3855 2 O1 -0.7112 -2.5355 0.2463 O.3 1 UNK -0.4947 3 O2 -3.8818 1.9223 -0.4409 O.3 1 UNK -0.4951 4 O3 3.5067 -0.7490 -0.9943 O.2 1 UNK -0.2699 5 N 2.6092 1.0875 0.1083 N.am 1 UNK -0.3081 6 N1 6.0350 0.2337 -0.5674 N.4 1 UNK 0.2251 7 C 0.4700 0.0278 0.6895 C.3 1 UNK 0.0991 8 C1 -0.9730 -0.1533 0.2791 C.ar 1 UNK 0.0274 9 C2 1.2354 0.9042 -0.3022 C.3 1 UNK 0.0421 10 C3 -1.4842 -1.4258 0.0803 C.ar 1 UNK 0.1260 11 C4 -1.7612 0.9741 0.1084 C.ar 1 UNK -0.0108 12 C5 -3.0952 0.8246 -0.2711 C.ar 1 UNK 0.1207 13 C6 -2.8181 -1.5752 -0.2991 C.ar 1 UNK -0.0161 14 C7 -3.6237 -0.4501 -0.4749 C.ar 1 UNK -0.0165 15 C8 3.6377 0.2390 -0.2751 C.2 1 UNK 0.2582 16 C9 4.9651 0.6523 0.3268 C.3 1 UNK 0.0425 17 C10 -1.3076 -3.7971 0.0244 C.3 1 UNK 0.0788 18 C11 -3.3029 3.1935 -0.2232 C.3 1 UNK 0.0788 19 H 0.0134 0.0680 2.6111 H 1 UNK 0.2103 20 H1 2.8258 1.8525 0.6889 H 1 UNK 0.1490 21 H2 6.9348 0.5069 -0.1722 H 1 UNK 0.1999 22 H3 5.9130 0.6806 -1.4761 H 1 UNK 0.1999 23 H4 6.0068 -0.7796 -0.6803 H 1 UNK 0.1999 24 H5 0.9457 -0.9305 0.7035 H 1 UNK 0.0660 25 H6 1.2189 0.4371 -1.2647 H 1 UNK 0.0491 26 H7 0.7634 1.8638 -0.3382 H 1 UNK 0.0491 27 H8 -1.3650 1.9148 0.2606 H 1 UNK 0.0659 28 H9 -3.2091 -2.5183 -0.4498 H 1 UNK 0.0655 29 H10 -4.6106 -0.5608 -0.7557 H 1 UNK 0.0655 30 H11 4.9908 1.7154 0.4458 H 1 UNK 0.0911 31 H12 5.0898 0.1916 1.2844 H 1 UNK 0.0911 32 H13 -0.5844 -4.5678 0.1915 H 1 UNK 0.0660 33 H14 -1.6609 -3.8522 -0.9841 H 1 UNK 0.0660 34 H15 -2.1291 -3.9267 0.6977 H 1 UNK 0.0660 35 H16 -4.0367 3.9534 -0.3934 H 1 UNK 0.0660 36 H17 -2.4831 3.3321 -0.8967 H 1 UNK 0.0660 37 H18 -2.9508 3.2571 0.7852 H 1 UNK 0.0660 @BOND 1 1 7 1 2 2 10 1 3 2 17 1 4 3 12 1 5 3 18 1 6 4 15 2 7 5 9 1 8 5 15 am 9 6 16 1 10 7 8 1 11 7 9 1 12 8 10 ar 13 8 11 ar 14 10 13 ar 15 11 12 ar 16 12 14 ar 17 13 14 ar 18 15 16 1 19 1 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 9 25 1 26 9 26 1 27 11 27 1 28 13 28 1 29 14 29 1 30 16 30 1 31 16 31 1 32 17 32 1 33 17 33 1 34 17 34 1 35 18 35 1 36 18 36 1 37 18 37 1 @MOLECULE FDBD00100 94 97 0 0 0 SMALL USER_CHARGES @ATOM 1 S 8.2237 4.0905 0.9881 S.O2 1 UNK -0.0255 2 O -1.0220 0.5267 -1.6215 O.3 1 UNK -0.3889 3 O1 1.6773 1.3861 -1.6585 O.3 1 UNK -0.3874 4 O2 3.5329 -0.2075 0.8906 O.2 1 UNK -0.2738 5 O3 7.3741 5.1891 1.4038 O.2 1 UNK -0.1738 6 O4 9.2810 3.6427 1.8732 O.2 1 UNK -0.1738 7 O5 7.2836 0.2571 -1.8513 O.2 1 UNK -0.2754 8 N 2.8818 -1.1031 -1.0918 N.am 1 UNK -0.3084 9 N1 6.1013 -0.0064 0.0644 N.am 1 UNK -0.3034 10 N2 7.9149 -2.4058 0.9680 N.ar 1 UNK -0.3481 11 N3 9.2247 -2.8244 -0.6835 N.ar 1 UNK -0.2440 12 C -0.6054 2.3003 -0.0164 C.3 1 UNK -0.0125 13 C1 -0.3820 2.4793 1.4963 C.3 1 UNK -0.0475 14 C2 -1.8127 2.3616 0.9363 C.3 1 UNK -0.0475 15 C3 -0.3388 0.8339 -0.4030 C.3 1 UNK 0.0856 16 C4 1.1764 0.6039 -0.5703 C.3 1 UNK 0.0995 17 C5 1.4687 -0.8894 -0.8229 C.3 1 UNK 0.0518 18 C6 1.1091 -3.2403 0.0418 C.3 1 UNK -0.0393 19 C7 0.9901 -1.7404 0.3717 C.3 1 UNK -0.0292 20 C8 0.2799 -4.0562 1.0531 C.3 1 UNK -0.0502 21 C9 2.5843 -3.6846 0.1129 C.3 1 UNK -0.0502 22 C10 0.3800 -5.5568 0.7128 C.3 1 UNK -0.0528 23 C11 2.6921 -5.1830 -0.2319 C.3 1 UNK -0.0528 24 C12 1.8538 -6.0083 0.7655 C.3 1 UNK -0.0530 25 C13 3.8017 -0.7335 -0.1780 C.2 1 UNK 0.2340 26 C14 5.2322 -0.9949 -0.5470 C.3 1 UNK 0.1047 27 C15 5.6341 -2.4261 -0.1389 C.3 1 UNK 0.0160 28 C16 7.9810 1.5228 0.0042 C.3 1 UNK 0.0588 29 C17 7.1624 2.6881 0.5882 C.3 1 UNK 0.0777 30 C18 8.9550 4.5187 -0.6056 C.3 1 UNK 0.0795 31 C19 7.0876 0.5318 -0.6782 C.2 1 UNK 0.2186 32 C20 8.7875 0.8184 1.1091 C.3 1 UNK -0.0151 33 C21 7.1537 -2.5552 -0.1289 C.ar 1 UNK 0.0375 34 C22 9.8941 3.4024 -1.1007 C.3 1 UNK -0.0405 35 C23 9.7728 5.8138 -0.4471 C.3 1 UNK -0.0405 36 C24 7.8398 4.7484 -1.6425 C.3 1 UNK -0.0405 37 C25 10.2357 0.7118 0.6485 C.ar 1 UNK -0.0466 38 C26 7.9852 -2.8326 -1.2121 C.ar 1 UNK 0.0485 39 C27 10.5539 -0.0182 -0.5001 C.ar 1 UNK -0.0586 40 C28 11.2445 1.3500 1.3741 C.ar 1 UNK -0.0586 41 C29 9.2096 -2.5703 0.6408 C.ar 1 UNK 0.0935 42 C30 11.8797 -0.0954 -0.9332 C.ar 1 UNK -0.0615 43 C31 12.5698 1.2770 0.9380 C.ar 1 UNK -0.0615 44 C32 12.8866 0.5568 -0.2168 C.ar 1 UNK -0.0617 45 H -1.9735 0.6748 -1.5049 H 1 UNK 0.2099 46 H1 1.4912 2.3240 -1.4951 H 1 UNK 0.2100 47 H2 3.1660 -1.5166 -1.9389 H 1 UNK 0.1491 48 H3 5.9726 0.2650 1.0020 H 1 UNK 0.1495 49 H4 7.5776 -2.2068 1.8713 H 1 UNK 0.1665 50 H5 -0.3004 2.8212 -0.8999 H 1 UNK 0.0326 51 H6 -0.0323 3.4155 1.8785 H 1 UNK 0.0269 52 H7 0.1829 1.9632 2.2443 H 1 UNK 0.0269 53 H8 -2.3905 1.4810 1.1252 H 1 UNK 0.0269 54 H9 -2.7000 2.9565 0.9961 H 1 UNK 0.0269 55 H10 -0.7015 0.1912 0.3718 H 1 UNK 0.0622 56 H11 1.6666 0.9049 0.3319 H 1 UNK 0.0638 57 H12 0.9250 -1.2000 -1.6905 H 1 UNK 0.0525 58 H13 0.7403 -3.4092 -0.9483 H 1 UNK 0.0301 59 H14 -0.0319 -1.5060 0.5850 H 1 UNK 0.0287 60 H15 1.6018 -1.5216 1.2219 H 1 UNK 0.0287 61 H16 -0.7436 -3.7478 1.0055 H 1 UNK 0.0268 62 H17 0.6587 -3.8895 2.0398 H 1 UNK 0.0268 63 H18 2.9584 -3.5192 1.1016 H 1 UNK 0.0268 64 H19 3.1598 -3.1171 -0.5883 H 1 UNK 0.0268 65 H20 -0.0078 -5.7246 -0.2702 H 1 UNK 0.0265 66 H21 -0.1869 -6.1188 1.4253 H 1 UNK 0.0265 67 H22 3.7159 -5.4884 -0.1739 H 1 UNK 0.0265 68 H23 2.3239 -5.3455 -1.2233 H 1 UNK 0.0265 69 H24 1.9165 -7.0451 0.5088 H 1 UNK 0.0265 70 H25 2.2333 -5.8567 1.7544 H 1 UNK 0.0265 71 H26 5.3392 -0.9117 -1.6084 H 1 UNK 0.0598 72 H27 5.2233 -3.1233 -0.8390 H 1 UNK 0.0351 73 H28 5.2564 -2.6324 0.8407 H 1 UNK 0.0351 74 H29 8.6590 1.9293 -0.7169 H 1 UNK 0.0413 75 H30 6.4317 2.9964 -0.1301 H 1 UNK 0.0507 76 H31 6.6881 2.3535 1.4871 H 1 UNK 0.0507 77 H32 8.3892 -0.1598 1.2804 H 1 UNK 0.0321 78 H33 8.7301 1.3760 2.0205 H 1 UNK 0.0321 79 H34 10.6690 3.2426 -0.3804 H 1 UNK 0.0251 80 H35 10.3293 3.6906 -2.0348 H 1 UNK 0.0251 81 H36 9.3363 2.4986 -1.2308 H 1 UNK 0.0251 82 H37 10.5494 5.6594 0.2726 H 1 UNK 0.0251 83 H38 9.1307 6.6028 -0.1153 H 1 UNK 0.0251 84 H39 10.2066 6.0791 -1.3885 H 1 UNK 0.0251 85 H40 7.2683 3.8510 -1.7564 H 1 UNK 0.0251 86 H41 8.2761 5.0151 -2.5824 H 1 UNK 0.0251 87 H42 7.2001 5.5387 -1.3092 H 1 UNK 0.0251 88 H43 7.7143 -3.0046 -2.1929 H 1 UNK 0.0848 89 H44 9.8096 -0.5001 -1.0281 H 1 UNK 0.0620 90 H45 11.0110 1.8749 2.2314 H 1 UNK 0.0620 91 H46 10.0233 -2.5137 1.2730 H 1 UNK 0.1027 92 H47 12.1153 -0.6337 -1.7816 H 1 UNK 0.0618 93 H48 13.3147 1.7549 1.4687 H 1 UNK 0.0618 94 H49 13.8651 0.5066 -0.5408 H 1 UNK 0.0618 @BOND 1 1 5 2 2 1 6 2 3 29 1 1 4 1 30 1 5 25 4 2 6 31 7 2 7 25 8 am 8 31 9 am 9 33 10 ar 10 10 41 ar 11 11 38 ar 12 41 11 ar 13 12 13 1 14 12 14 1 15 14 13 1 16 15 2 1 17 15 12 1 18 16 15 1 19 16 3 1 20 17 16 1 21 8 17 1 22 17 19 1 23 19 18 1 24 18 20 1 25 18 21 1 26 20 22 1 27 21 23 1 28 22 24 1 29 23 24 1 30 9 26 1 31 26 25 1 32 26 27 1 33 27 33 1 34 28 29 1 35 28 31 1 36 28 32 1 37 30 34 1 38 30 35 1 39 30 36 1 40 32 37 1 41 33 38 ar 42 37 39 ar 43 37 40 ar 44 39 42 ar 45 40 43 ar 46 42 44 ar 47 43 44 ar 48 2 45 1 49 3 46 1 50 8 47 1 51 9 48 1 52 10 49 1 53 12 50 1 54 13 51 1 55 13 52 1 56 14 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 17 57 1 61 18 58 1 62 19 59 1 63 19 60 1 64 20 61 1 65 20 62 1 66 21 63 1 67 21 64 1 68 22 65 1 69 22 66 1 70 23 67 1 71 23 68 1 72 24 69 1 73 24 70 1 74 26 71 1 75 27 72 1 76 27 73 1 77 28 74 1 78 29 75 1 79 29 76 1 80 32 77 1 81 32 78 1 82 34 79 1 83 34 80 1 84 34 81 1 85 35 82 1 86 35 83 1 87 35 84 1 88 36 85 1 89 36 86 1 90 36 87 1 91 38 88 1 92 39 89 1 93 40 90 1 94 41 91 1 95 42 92 1 96 43 93 1 97 44 94 1 @MOLECULE FDBD00101 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.0359 0.7797 -0.7482 S.O 1 UNK 0.1408 2 F 8.1347 0.7798 0.5489 F 1 UNK -0.1663 3 F1 7.0933 1.1203 -1.3296 F 1 UNK -0.1663 4 O -3.8698 -1.5346 -0.5029 O.3 1 UNK -0.4898 5 O1 6.3821 -0.5255 0.0526 O.3 1 UNK -0.4341 6 O2 -1.0568 2.2926 -0.6538 O.2 1 UNK -0.2447 7 O3 -6.5509 -0.7993 -0.5289 O.3 1 UNK -0.4913 8 N 1.7578 0.8453 -0.7953 N.4 1 UNK -0.2290 9 N1 0.8855 -0.8884 0.2883 N.4 1 UNK -0.2291 10 N2 -3.7116 1.6651 1.2453 N.3 1 UNK -0.2551 11 C 2.8296 0.1189 -0.3436 C.3 1 UNK 0.1770 12 C1 0.6196 0.2036 -0.3930 C.3 1 UNK 0.3479 13 C2 2.2591 -0.9579 0.3296 C.3 1 UNK 0.1738 14 C3 -1.9184 0.1430 0.7059 C.3 1 UNK 0.0808 15 C4 -3.3776 0.4935 0.6667 C.3 1 UNK 0.0991 16 C5 4.2074 0.3056 -0.4624 C.3 1 UNK 0.0309 17 C6 3.0976 -1.9148 0.9258 C.3 1 UNK -0.0075 18 C7 -4.2740 -0.3671 0.0625 C.3 1 UNK 0.1837 19 C8 5.0269 -0.6565 0.1368 C.3 1 UNK 0.1311 20 C9 4.4840 -1.7477 0.8190 C.3 1 UNK -0.0155 21 C10 -5.6146 0.0019 0.0507 C.3 1 UNK 0.1647 22 C11 -6.0048 1.2015 0.6356 C.3 1 UNK 0.0018 23 C12 -5.0235 1.9903 1.2144 C.3 1 UNK 0.0316 24 C13 -4.4094 -2.7410 0.0021 C.3 1 UNK 0.0790 25 C14 6.9050 0.7936 -0.0274 C.3 1 UNK 0.3893 26 C15 -6.8354 -0.6020 -1.8992 C.3 1 UNK 0.0790 27 H 1.8003 1.6797 -1.3161 H 1 UNK 0.3120 28 H1 0.2416 -1.5197 0.6834 H 1 UNK 0.3120 29 H2 -1.4838 0.5653 1.5878 H 1 UNK 0.0472 30 H3 -1.8313 -0.9234 0.7087 H 1 UNK 0.0472 31 H4 4.6024 1.1141 -0.9677 H 1 UNK 0.0698 32 H5 2.7008 -2.7225 1.4310 H 1 UNK 0.0662 33 H6 5.1141 -2.4415 1.2510 H 1 UNK 0.0655 34 H7 -6.9941 1.4952 0.6386 H 1 UNK 0.0670 35 H8 -5.3119 2.8810 1.6487 H 1 UNK 0.0831 36 H9 -4.0000 -3.5687 -0.5385 H 1 UNK 0.0660 37 H10 -5.4732 -2.7314 -0.1123 H 1 UNK 0.0660 38 H11 -4.1631 -2.8354 1.0391 H 1 UNK 0.0660 39 H12 6.2371 1.4822 0.4465 H 1 UNK 0.1520 40 H13 -7.5847 -1.2989 -2.2119 H 1 UNK 0.0660 41 H14 -5.9455 -0.7535 -2.4736 H 1 UNK 0.0660 42 H15 -7.1914 0.3958 -2.0495 H 1 UNK 0.0660 @BOND 1 1 6 2 2 1 12 1 3 1 14 1 4 2 25 1 5 3 25 1 6 4 18 1 7 4 24 1 8 5 19 1 9 5 25 1 10 7 21 1 11 7 26 1 12 8 11 1 13 8 12 1 14 9 12 1 15 9 13 1 16 10 15 1 17 10 23 1 18 11 13 1 19 11 16 1 20 13 17 1 21 14 15 1 22 15 18 1 23 16 19 1 24 17 20 1 25 18 21 1 26 19 20 1 27 21 22 1 28 22 23 1 29 8 27 1 30 9 28 1 31 14 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 20 33 1 36 22 34 1 37 23 35 1 38 24 36 1 39 24 37 1 40 24 38 1 41 25 39 1 42 26 40 1 43 26 41 1 44 26 42 1 @MOLECULE FDBD00102 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.4943 -1.6191 1.4458 S.O2 1 UNK 0.0788 2 O 2.7815 -2.2857 1.4048 O.2 1 UNK -0.1498 3 O1 0.6048 -1.8065 2.5756 O.2 1 UNK -0.1498 4 O2 3.5836 -0.0402 -0.2240 O.2 1 UNK -0.2512 5 N 2.6748 2.0129 0.3265 N.am 1 UNK -0.2959 6 N1 -1.3985 -0.8808 0.7474 N.pl3 1 UNK -0.3129 7 N2 1.7138 0.0541 1.1724 N.am 1 UNK -0.1692 8 N3 0.5960 -3.2649 -2.0871 N.ar 1 UNK -0.2612 9 C 3.6020 2.8250 -0.4258 C.3 1 UNK 0.0190 10 C1 0.5888 -2.0819 0.0001 C.ar 1 UNK 0.1476 11 C2 -0.7159 -1.6807 -0.1942 C.ar 1 UNK 0.0612 12 C3 -2.4227 0.0766 0.6199 C.ar 1 UNK 0.0316 13 C4 3.7986 4.1748 0.2584 C.3 1 UNK -0.0468 14 C5 3.0824 3.0026 -1.8489 C.3 1 UNK -0.0468 15 C6 2.7437 0.6335 0.3651 C.2 1 UNK 0.3191 16 C7 1.2057 -2.8609 -0.9500 C.ar 1 UNK 0.0560 17 C8 -1.3767 -2.0763 -1.3519 C.ar 1 UNK -0.0205 18 C9 -2.5303 0.8366 -0.5465 C.ar 1 UNK -0.0376 19 C10 -3.5456 1.7849 -0.6723 C.ar 1 UNK -0.0487 20 C11 -3.3344 0.2688 1.6599 C.ar 1 UNK -0.0405 21 C12 -0.6827 -2.8608 -2.2588 C.ar 1 UNK 0.0294 22 C13 -4.4552 1.9750 0.3680 C.ar 1 UNK -0.0587 23 C14 -4.3497 1.2170 1.5340 C.ar 1 UNK -0.0598 24 C15 -3.6584 2.5959 -1.9184 C.3 1 UNK -0.0397 25 H 1.9614 2.4623 0.8348 H 1 UNK 0.1505 26 H1 -1.0998 -1.0196 1.6752 H 1 UNK 0.1522 27 H2 1.0796 0.6697 1.6060 H 1 UNK 0.1781 28 H3 4.5531 2.3365 -0.4663 H 1 UNK 0.0493 29 H4 2.8607 4.6870 0.3129 H 1 UNK 0.0247 30 H5 4.4936 4.7622 -0.3046 H 1 UNK 0.0247 31 H6 4.1793 4.0217 1.2466 H 1 UNK 0.0247 32 H7 2.1305 3.4906 -1.8227 H 1 UNK 0.0247 33 H8 2.9792 2.0441 -2.3131 H 1 UNK 0.0247 34 H9 3.7730 3.5977 -2.4091 H 1 UNK 0.0247 35 H10 2.1824 -3.1516 -0.7872 H 1 UNK 0.0850 36 H11 -2.3534 -1.7944 -1.5300 H 1 UNK 0.0652 37 H12 -1.8577 0.6966 -1.3166 H 1 UNK 0.0639 38 H13 -3.2569 -0.2915 2.5231 H 1 UNK 0.0636 39 H14 -1.1721 -3.1549 -3.1185 H 1 UNK 0.0830 40 H15 -5.2063 2.6766 0.2749 H 1 UNK 0.0620 41 H16 -5.0228 1.3576 2.3036 H 1 UNK 0.0618 42 H17 -2.8818 2.3145 -2.5986 H 1 UNK 0.0278 43 H18 -3.5631 3.6342 -1.6781 H 1 UNK 0.0278 44 H19 -4.6112 2.4210 -2.3728 H 1 UNK 0.0278 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 10 1 5 4 15 2 6 5 9 1 7 5 15 am 8 6 11 1 9 6 12 1 10 7 15 am 11 8 16 ar 12 8 21 ar 13 9 13 1 14 9 14 1 15 10 11 ar 16 10 16 ar 17 11 17 ar 18 12 18 ar 19 12 20 ar 20 17 21 ar 21 18 19 ar 22 19 22 ar 23 19 24 1 24 20 23 ar 25 22 23 ar 26 5 25 1 27 6 26 1 28 7 27 1 29 9 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 16 35 1 37 17 36 1 38 18 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 24 44 1 @MOLECULE FDBD00103 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0573 5.0073 -0.1688 F 1 UNK -0.2055 2 O -0.1141 -0.6063 1.6317 O.3 1 UNK -0.3595 3 N -4.5890 -2.2435 -0.2846 N.4 1 UNK 0.2309 4 N1 6.6873 -1.0534 -0.4823 N.1 1 UNK -0.1909 5 C -0.0688 -0.2352 0.2173 C.3 1 UNK 0.1202 6 C1 -0.9383 -1.2115 -0.5664 C.3 1 UNK -0.0105 7 C2 1.3868 -0.3360 -0.1353 C.ar 1 UNK -0.0060 8 C3 2.0974 -0.8278 0.9510 C.ar 1 UNK -0.0144 9 C4 -2.3643 -1.2495 -0.0198 C.3 1 UNK -0.0093 10 C5 -0.5969 1.1570 0.1146 C.ar 1 UNK -0.0113 11 C6 1.1732 -1.0954 2.0762 C.3 1 UNK 0.0747 12 C7 -3.2381 -2.2038 -0.8320 C.3 1 UNK -0.0323 13 C8 2.0297 -0.0271 -1.3250 C.ar 1 UNK -0.0540 14 C9 3.4662 -1.0245 0.8880 C.ar 1 UNK -0.0386 15 C10 -1.1367 1.6098 -1.0883 C.ar 1 UNK -0.0528 16 C11 -0.5499 2.0026 1.2223 C.ar 1 UNK -0.0528 17 C12 3.4110 -0.2160 -1.4028 C.ar 1 UNK -0.0440 18 C13 4.1254 -0.7114 -0.3019 C.ar 1 UNK 0.0521 19 C14 -1.6303 2.9110 -1.1840 C.ar 1 UNK -0.0261 20 C15 -1.0436 3.3037 1.1267 C.ar 1 UNK -0.0261 21 C16 -1.5839 3.7579 -0.0766 C.ar 1 UNK 0.1234 22 C17 -4.5656 -2.6712 1.1153 C.3 1 UNK -0.0433 23 C18 -5.4390 -3.1365 -1.0740 C.3 1 UNK -0.0433 24 C19 5.5387 -0.9001 -0.4013 C.1 1 UNK 0.0992 25 H -4.9784 -1.3018 -0.3294 H 1 UNK 0.2028 26 H1 -0.5124 -2.1906 -0.4966 H 1 UNK 0.0301 27 H2 -0.9764 -0.8861 -1.5850 H 1 UNK 0.0301 28 H3 -2.7832 -0.2660 -0.0670 H 1 UNK 0.0318 29 H4 -2.3318 -1.5957 0.9921 H 1 UNK 0.0318 30 H5 1.1258 -2.1444 2.2819 H 1 UNK 0.0610 31 H6 1.4929 -0.6189 2.9794 H 1 UNK 0.0610 32 H7 -3.2784 -1.8679 -1.8471 H 1 UNK 0.0814 33 H8 -2.8156 -3.1858 -0.7871 H 1 UNK 0.0814 34 H9 1.4996 0.3338 -2.1336 H 1 UNK 0.0622 35 H10 3.9859 -1.3931 1.6998 H 1 UNK 0.0634 36 H11 -1.1711 0.9829 -1.9073 H 1 UNK 0.0622 37 H12 -0.1501 1.6661 2.1122 H 1 UNK 0.0622 38 H13 3.9103 0.0106 -2.2771 H 1 UNK 0.0630 39 H14 -2.0298 3.2471 -2.0742 H 1 UNK 0.0646 40 H15 -1.0092 3.9302 1.9460 H 1 UNK 0.0646 41 H16 -4.1591 -3.6589 1.1797 H 1 UNK 0.0777 42 H17 -5.5619 -2.6694 1.5055 H 1 UNK 0.0777 43 H18 -3.9587 -1.9979 1.6838 H 1 UNK 0.0777 44 H19 -5.0435 -4.1301 -1.0373 H 1 UNK 0.0777 45 H20 -5.4640 -2.7999 -2.0894 H 1 UNK 0.0777 46 H21 -6.4307 -3.1323 -0.6723 H 1 UNK 0.0777 @BOND 1 1 21 1 2 2 5 1 3 2 11 1 4 3 12 1 5 3 22 1 6 3 23 1 7 4 24 3 8 5 6 1 9 5 7 1 10 5 10 1 11 6 9 1 12 7 8 ar 13 7 13 ar 14 8 11 1 15 8 14 ar 16 9 12 1 17 10 15 ar 18 10 16 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 20 ar 23 17 18 ar 24 18 24 1 25 19 21 ar 26 20 21 ar 27 3 25 1 28 6 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @MOLECULE FDBD00104 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.7970 0.5256 1.1669 S.O2 1 UNK -0.0282 2 O -4.5789 1.7466 1.2547 O.2 1 UNK -0.1741 3 O1 -3.4739 -0.2246 2.3680 O.2 1 UNK -0.1741 4 N 4.1956 -2.7262 0.8599 N.4 1 UNK 0.2352 5 N1 3.6408 2.7046 -1.2261 N.4 1 UNK 0.2296 6 C 3.7335 -1.5322 0.1386 C.3 1 UNK -0.0205 7 C1 4.5719 -1.5677 -1.1409 C.3 1 UNK -0.0048 8 C2 4.9442 -3.0331 -1.3376 C.3 1 UNK -0.0074 9 C3 4.3115 -3.7656 -0.1660 C.3 1 UNK -0.0317 10 C4 3.9414 -0.2381 0.9149 C.3 1 UNK -0.0016 11 C5 3.5447 0.9719 0.1260 C.3 1 UNK 0.0122 12 C6 3.2994 -3.1343 1.9350 C.3 1 UNK -0.0428 13 C7 2.2634 1.5614 0.1056 C.3 1 UNK 0.0101 14 C8 4.3754 1.6804 -0.6914 C.3 1 UNK -0.0299 15 C9 2.3474 2.6567 -0.7568 C.3 1 UNK -0.0193 16 C10 1.0314 1.2829 0.7300 C.3 1 UNK -0.0418 17 C11 -0.0683 2.1085 0.4692 C.3 1 UNK -0.0389 18 C12 1.2566 3.4905 -1.0270 C.3 1 UNK -0.0092 19 C13 -1.3767 1.8196 1.1277 C.3 1 UNK -0.0307 20 C14 0.0448 3.1947 -0.3962 C.3 1 UNK -0.0451 21 C15 -2.2836 0.8804 0.3293 C.3 1 UNK 0.0663 22 C16 -4.6534 -0.5571 0.0625 C.3 1 UNK 0.0769 23 C17 -4.4627 -1.9236 0.1729 C.3 1 UNK -0.0307 24 C18 -5.4989 -0.0183 -0.8918 C.3 1 UNK -0.0307 25 C19 -5.1387 -2.7778 -0.6984 C.3 1 UNK -0.0513 26 C20 -6.1750 -0.8726 -1.7629 C.3 1 UNK -0.0513 27 C21 -5.9949 -2.2524 -1.6660 C.3 1 UNK -0.0529 28 H 5.0807 -2.5420 1.3323 H 1 UNK 0.2033 29 H1 3.6339 2.6196 -2.2425 H 1 UNK 0.2016 30 H2 4.0611 3.5933 -0.9541 H 1 UNK 0.2016 31 H3 2.6778 -1.5468 -0.0350 H 1 UNK 0.0851 32 H4 5.4518 -0.9692 -1.0291 H 1 UNK 0.0322 33 H5 4.0357 -1.1763 -1.9801 H 1 UNK 0.0322 34 H6 6.0072 -3.1549 -1.3265 H 1 UNK 0.0319 35 H7 4.6003 -3.4104 -2.2780 H 1 UNK 0.0319 36 H8 3.3494 -4.1520 -0.4303 H 1 UNK 0.0814 37 H9 4.8832 -4.6103 0.1572 H 1 UNK 0.0814 38 H10 4.9763 -0.1553 1.1737 H 1 UNK 0.0324 39 H11 3.3210 -0.2772 1.7858 H 1 UNK 0.0324 40 H12 3.7753 0.1047 0.7089 H 1 UNK 0.0359 41 H13 2.3328 -3.3513 1.5306 H 1 UNK 0.0778 42 H14 3.2172 -2.3430 2.6505 H 1 UNK 0.0778 43 H15 3.6904 -4.0081 2.4130 H 1 UNK 0.0778 44 H16 1.8617 0.8416 0.7878 H 1 UNK 0.0360 45 H17 5.1963 2.0731 -0.1285 H 1 UNK 0.0817 46 H18 4.7729 1.0549 -1.4632 H 1 UNK 0.0817 47 H19 1.8170 3.4731 -1.2007 H 1 UNK 0.0853 48 H20 1.2020 1.3137 1.7859 H 1 UNK 0.0273 49 H21 0.7444 0.3386 0.3167 H 1 UNK 0.0273 50 H22 0.7757 2.4497 -0.0931 H 1 UNK 0.0301 51 H23 1.0840 3.4600 -2.0825 H 1 UNK 0.0320 52 H24 1.5407 4.4452 -0.6363 H 1 UNK 0.0320 53 H25 -1.8934 2.7458 1.2694 H 1 UNK 0.0283 54 H26 -1.1554 1.3248 2.0502 H 1 UNK 0.0283 55 H27 -0.2237 4.0628 0.1688 H 1 UNK 0.0270 56 H28 -0.5825 2.9092 -1.2147 H 1 UNK 0.0270 57 H29 -2.5110 1.3397 -0.6100 H 1 UNK 0.0500 58 H30 -1.7601 -0.0437 0.1995 H 1 UNK 0.0500 59 H31 -5.1653 -1.2086 -0.6146 H 1 UNK 0.0536 60 H32 -4.7489 -2.1999 1.1662 H 1 UNK 0.0284 61 H33 -3.4333 -2.0586 -0.0862 H 1 UNK 0.0284 62 H34 -4.9099 0.6407 -1.4949 H 1 UNK 0.0284 63 H35 -6.2817 0.4281 -0.3149 H 1 UNK 0.0284 64 H36 -5.7248 -3.4366 -0.0923 H 1 UNK 0.0266 65 H37 -4.3507 -3.2124 -1.2773 H 1 UNK 0.0266 66 H38 -5.8881 -0.5925 -2.7549 H 1 UNK 0.0266 67 H39 -7.2013 -0.7388 -1.4915 H 1 UNK 0.0266 68 H40 -6.9603 -2.6782 -1.4881 H 1 UNK 0.0265 69 H41 -5.5090 -2.5022 -2.5860 H 1 UNK 0.0265 @BOND 1 1 2 2 2 1 3 2 3 1 21 1 4 1 22 1 5 4 6 1 6 4 9 1 7 4 12 1 8 5 14 1 9 5 15 1 10 6 7 1 11 6 10 1 12 7 8 1 13 8 9 1 14 10 11 1 15 11 13 1 16 11 14 1 17 13 15 1 18 13 16 1 19 15 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 20 1 24 19 21 1 25 22 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 21 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 24 63 1 67 25 64 1 68 25 65 1 69 26 66 1 70 26 67 1 71 27 68 1 72 27 69 1 @MOLECULE FDBD00105 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0733 0.8192 -0.7501 N.pl3 1 UNK -0.2718 2 N1 3.0418 0.7001 0.5062 N.pl3 1 UNK -0.2786 3 N2 2.1239 -1.2878 -0.3091 N.pl3 1 UNK -0.1169 4 C -0.0674 0.3976 -1.5317 C.3 1 UNK 0.0900 5 C1 -1.2736 0.1383 -0.6689 C.ar 1 UNK -0.0141 6 C2 -1.4822 -1.1319 -0.1503 C.ar 1 UNK -0.0556 7 C3 -2.1598 1.1732 -0.4045 C.ar 1 UNK -0.0556 8 C4 2.0648 0.0115 -0.2009 C.cat 1 UNK 0.3808 9 C5 -2.5999 -1.3721 0.6490 C.ar 1 UNK -0.0614 10 C6 -3.2773 0.9329 0.3948 C.ar 1 UNK -0.0614 11 C7 -3.4974 -0.3399 0.9216 C.ar 1 UNK -0.0617 12 C8 2.8197 1.9395 1.2151 C.3 1 UNK 0.0534 13 C9 3.2343 -1.9805 0.3287 C.3 1 UNK 0.0940 14 H 1.1584 1.7865 -0.5881 H 1 UNK 0.2582 15 H1 3.9486 0.3173 0.5258 H 1 UNK 0.2576 16 H2 0.1843 -0.5018 -2.0539 H 1 UNK 0.0706 17 H3 -0.3109 1.1846 -2.2146 H 1 UNK 0.0706 18 H4 -0.8156 -1.8928 -0.3544 H 1 UNK 0.0621 19 H5 -1.9932 2.1133 -0.7963 H 1 UNK 0.0621 20 H6 -2.7627 -2.3137 1.0387 H 1 UNK 0.0618 21 H7 -3.9413 1.6967 0.5965 H 1 UNK 0.0618 22 H8 -4.3242 -0.5177 1.5130 H 1 UNK 0.0618 23 H9 1.7966 2.2337 1.1072 H 1 UNK 0.0618 24 H10 3.4542 2.7003 0.8107 H 1 UNK 0.0618 25 H11 3.0438 1.8022 2.2523 H 1 UNK 0.0618 26 H12 3.1463 -3.0324 0.1536 H 1 UNK 0.0656 27 H13 3.2151 -1.7914 1.3817 H 1 UNK 0.0656 28 H14 4.1576 -1.6268 -0.0804 H 1 UNK 0.0656 @BOND 1 1 4 1 2 1 8 1 3 2 8 1 4 2 12 1 5 3 8 2 6 3 13 1 7 4 5 1 8 5 6 ar 9 5 7 ar 10 6 9 ar 11 7 10 ar 12 9 11 ar 13 10 11 ar 14 1 14 1 15 2 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBD00106 63 67 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.4919 2.8370 -0.0982 F 1 UNK -0.2395 2 O -0.4618 -1.7666 -0.3616 O.3 1 UNK -0.3685 3 O1 3.5304 2.7033 0.2066 O.2 1 UNK -0.2960 4 O2 5.8572 1.7382 0.9252 O.co2 1 UNK -0.5489 5 O3 6.4486 -0.0925 -0.3112 O.co2 1 UNK -0.5489 6 N -2.3018 0.2264 -0.3360 N.4 1 UNK 0.2458 7 N1 -5.4691 -1.3038 0.7445 N.4 1 UNK 0.2333 8 N2 2.3781 -1.1918 -0.1415 N.4 1 UNK 0.2428 9 C -4.5880 0.3686 -0.9370 C.3 1 UNK 0.0471 10 C1 -4.3552 -0.9016 -0.1101 C.3 1 UNK 0.0260 11 C2 -3.1685 0.7134 -1.4124 C.3 1 UNK -0.0229 12 C3 -3.0288 -0.6205 0.6124 C.3 1 UNK 0.0130 13 C4 -5.2013 1.5031 -0.1061 C.3 1 UNK -0.0352 14 C5 2.0949 -2.6411 -0.2625 C.3 1 UNK -0.0201 15 C6 -6.4000 0.9965 0.6865 C.3 1 UNK -0.0119 16 C7 2.6185 -3.6064 0.7464 C.3 1 UNK -0.0046 17 C8 1.1484 -3.3140 0.6734 C.3 1 UNK -0.0046 18 C9 -6.0123 -0.2047 1.5447 C.3 1 UNK -0.0332 19 C10 -0.9604 0.5275 -0.2295 C.3 1 UNK 0.0432 20 C11 1.3688 -0.1870 -0.1335 C.3 1 UNK 0.0215 21 C12 0.0010 -0.4869 -0.2413 C.3 1 UNK 0.1461 22 C13 1.7394 1.1699 -0.0134 C.3 1 UNK 0.0665 23 C14 -0.5743 1.8594 -0.1100 C.3 1 UNK 0.1466 24 C15 3.7056 -0.8260 -0.0317 C.3 1 UNK -0.0163 25 C16 0.7751 2.1854 -0.0017 C.3 1 UNK -0.0015 26 C17 4.1633 0.4265 0.0865 C.3 1 UNK 0.0970 27 C18 3.1757 1.5356 0.1029 C.2 1 UNK 0.1555 28 C19 5.6086 0.6325 0.1919 C.2 1 UNK 0.0571 29 C20 -0.6002 -2.2802 -1.6832 C.3 1 UNK 0.0373 30 H -1.3132 0.4627 -0.2513 H 1 UNK 0.2041 31 H1 -5.1440 -2.0348 1.3772 H 1 UNK 0.2018 32 H2 -6.2170 -1.6295 0.1321 H 1 UNK 0.2018 33 H3 1.3679 -1.0625 -0.1983 H 1 UNK 0.2040 34 H4 -5.2872 0.2284 -1.7347 H 1 UNK 0.0410 35 H5 -4.2944 -1.7762 -0.7235 H 1 UNK 0.0909 36 H6 -2.9455 0.2167 -2.3335 H 1 UNK 0.0819 37 H7 -3.0414 1.7591 -1.6001 H 1 UNK 0.0819 38 H8 -3.1966 -0.1059 1.5354 H 1 UNK 0.0871 39 H9 -2.4962 -1.5115 0.8719 H 1 UNK 0.0871 40 H10 -5.5184 2.2875 -0.7611 H 1 UNK 0.0274 41 H11 -4.4640 1.8688 0.5776 H 1 UNK 0.0274 42 H12 2.1658 -2.5488 -1.3261 H 1 UNK 0.0851 43 H13 -7.1735 0.7069 0.0063 H 1 UNK 0.0317 44 H14 -6.7436 1.7806 1.3284 H 1 UNK 0.0317 45 H15 3.1941 -3.2538 1.5766 H 1 UNK 0.0322 46 H16 3.2178 -4.4920 0.7081 H 1 UNK 0.0322 47 H17 0.4719 -4.0580 0.3078 H 1 UNK 0.0322 48 H18 0.4063 -2.9822 1.3691 H 1 UNK 0.0322 49 H19 -5.2730 0.1031 2.2543 H 1 UNK 0.0814 50 H20 -6.8964 -0.5591 2.0323 H 1 UNK 0.0814 51 H21 -0.4160 -0.3935 -0.2423 H 1 UNK 0.0908 52 H22 1.4377 -1.2526 -0.2018 H 1 UNK 0.0886 53 H23 1.0681 -0.5392 -0.1834 H 1 UNK 0.0711 54 H24 0.8501 0.5817 -0.1027 H 1 UNK 0.0435 55 H25 -1.3837 1.1641 -0.1896 H 1 UNK 0.0710 56 H26 4.1794 -1.2179 -0.9074 H 1 UNK 0.0825 57 H27 3.9193 -1.1951 0.9496 H 1 UNK 0.0825 58 H28 1.0027 2.8382 -0.8184 H 1 UNK 0.0304 59 H29 0.8539 2.5911 0.9853 H 1 UNK 0.0304 60 H30 4.5625 1.4134 0.1941 H 1 UNK 0.0491 61 H31 -0.9683 -3.2839 -1.6391 H 1 UNK 0.0524 62 H32 0.3520 -2.2707 -2.1711 H 1 UNK 0.0524 63 H33 -1.2883 -1.6717 -2.2321 H 1 UNK 0.0524 @BOND 1 1 23 1 2 2 21 1 3 2 29 1 4 3 27 2 5 4 28 ar 6 5 28 ar 7 6 11 1 8 6 12 1 9 6 19 1 10 7 10 1 11 7 18 1 12 8 14 1 13 8 20 1 14 8 24 1 15 9 10 1 16 9 11 1 17 9 13 1 18 10 12 1 19 13 15 1 20 14 16 1 21 14 17 1 22 15 18 1 23 16 17 1 24 19 21 1 25 19 23 1 26 20 21 1 27 20 22 1 28 22 25 1 29 22 27 1 30 23 25 1 31 24 26 1 32 26 27 1 33 26 28 1 34 6 30 1 35 7 31 1 36 7 32 1 37 8 33 1 38 9 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 20 52 1 57 21 53 1 58 22 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 25 59 1 64 26 60 1 65 29 61 1 66 29 62 1 67 29 63 1 @MOLECULE FDBD00107 59 60 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2981 0.5146 1.9018 O.3 1 UNK -0.3730 2 O1 -0.6056 -0.5514 0.0813 O.3 1 UNK -0.4570 3 O2 -0.3139 0.1400 2.2604 O.2 1 UNK -0.2472 4 N -4.2761 -0.1695 -0.2597 N.4 1 UNK 0.2432 5 C 1.6582 1.3110 -0.2435 C.3 1 UNK 0.0026 6 C1 0.9626 2.5430 0.3513 C.3 1 UNK -0.0467 7 C2 3.1172 1.6260 -0.5997 C.3 1 UNK -0.0467 8 C3 1.5815 0.1296 0.7219 C.3 1 UNK 0.1901 9 C4 1.0722 3.7533 -0.5731 C.3 1 UNK -0.0527 10 C5 3.2232 2.8381 -1.5224 C.3 1 UNK -0.0527 11 C6 2.5232 4.0581 -0.9319 C.3 1 UNK -0.0530 12 C7 2.2006 -1.1809 0.2444 C.ar 1 UNK -0.0051 13 C8 -2.8421 0.0621 -0.5664 C.3 1 UNK 0.0047 14 C9 0.1231 -0.0799 1.1372 C.2 1 UNK 0.3442 15 C10 -4.6548 -1.6366 -0.5037 C.3 1 UNK -0.0331 16 C11 -4.5805 0.1648 1.2068 C.3 1 UNK -0.0331 17 C12 -1.9900 -0.7970 0.3469 C.3 1 UNK 0.1322 18 C13 -5.1711 0.7083 -1.1452 C.3 1 UNK -0.0412 19 C14 2.1272 -1.5371 -1.1023 C.ar 1 UNK -0.0553 20 C15 2.8404 -2.0225 1.1544 C.ar 1 UNK -0.0553 21 C16 -4.4373 -1.9714 -1.9631 C.3 1 UNK -0.0244 22 C17 -4.2888 1.6286 1.4551 C.3 1 UNK -0.0244 23 C18 2.6933 -2.7348 -1.5389 C.ar 1 UNK -0.0614 24 C19 3.4065 -3.2202 0.7177 C.ar 1 UNK -0.0614 25 C20 3.3329 -3.5763 -0.6290 C.ar 1 UNK -0.0617 26 H 3.2317 0.6578 1.6808 H 1 UNK 0.2113 27 H1 1.1465 1.0426 -1.1441 H 1 UNK 0.0337 28 H2 1.4195 2.7803 1.2893 H 1 UNK 0.0269 29 H3 -0.0745 2.3123 0.4780 H 1 UNK 0.0269 30 H4 3.5453 0.7774 -1.0911 H 1 UNK 0.0269 31 H5 3.6415 1.8489 0.3060 H 1 UNK 0.0269 32 H6 0.6501 4.6048 -0.0814 H 1 UNK 0.0265 33 H7 0.5439 3.5322 -1.4770 H 1 UNK 0.0265 34 H8 2.7706 2.5994 -2.4621 H 1 UNK 0.0265 35 H9 4.2594 3.0746 -1.6456 H 1 UNK 0.0265 36 H10 3.0430 4.3627 -0.0477 H 1 UNK 0.0265 37 H11 2.5303 4.8363 -1.6662 H 1 UNK 0.0265 38 H12 -2.6052 1.0938 -0.4104 H 1 UNK 0.0849 39 H13 -2.6472 -0.1959 -1.5864 H 1 UNK 0.0849 40 H14 -5.6837 -1.7871 -0.2517 H 1 UNK 0.0812 41 H15 -4.0449 -2.2709 0.1050 H 1 UNK 0.0812 42 H16 -3.9668 -0.4356 1.8454 H 1 UNK 0.0812 43 H17 -5.6106 -0.0364 1.4147 H 1 UNK 0.0812 44 H18 -2.2055 -0.5553 1.3667 H 1 UNK 0.0752 45 H19 -2.2085 -1.8294 0.1702 H 1 UNK 0.0752 46 H20 -4.9760 0.4922 -2.1748 H 1 UNK 0.0778 47 H21 -4.9627 1.7398 -0.9515 H 1 UNK 0.0778 48 H22 -6.1986 0.5049 -0.9266 H 1 UNK 0.0778 49 H23 1.6540 -0.9144 -1.7756 H 1 UNK 0.0621 50 H24 2.8949 -1.7590 2.1507 H 1 UNK 0.0621 51 H25 -5.0481 -1.3359 -2.5697 H 1 UNK 0.0281 52 H26 -4.7021 -2.9933 -2.1379 H 1 UNK 0.0281 53 H27 -3.4079 -1.8218 -2.2138 H 1 UNK 0.0281 54 H28 -3.2583 1.8273 1.2466 H 1 UNK 0.0281 55 H29 -4.4979 1.8656 2.4774 H 1 UNK 0.0281 56 H30 -4.9039 2.2281 0.8170 H 1 UNK 0.0281 57 H31 2.6389 -2.9983 -2.5352 H 1 UNK 0.0618 58 H32 3.8798 -3.8429 1.3909 H 1 UNK 0.0618 59 H33 3.7517 -4.4624 -0.9520 H 1 UNK 0.0618 @BOND 1 1 8 1 2 2 14 1 3 2 17 1 4 3 14 2 5 4 13 1 6 4 15 1 7 4 16 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 9 1 13 7 10 1 14 8 12 1 15 8 14 1 16 9 11 1 17 10 11 1 18 12 19 ar 19 12 20 ar 20 13 17 1 21 15 21 1 22 16 22 1 23 19 23 ar 24 20 24 ar 25 23 25 ar 26 24 25 ar 27 1 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 11 36 1 38 11 37 1 39 13 38 1 40 13 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 20 50 1 52 21 51 1 53 21 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 22 56 1 58 23 57 1 59 24 58 1 60 25 59 1 @MOLECULE FDBD00108 86 89 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9070 -2.4154 -0.2953 S.3 1 UNK -0.1233 2 O -2.6024 0.2994 -1.6346 O.2 1 UNK -0.2696 3 O1 1.1304 0.5919 3.1233 O.3 1 UNK -0.3846 4 O2 2.1813 2.2130 -0.8633 O.2 1 UNK -0.2702 5 O3 7.1928 1.9640 -2.6103 O.3 1 UNK -0.5065 6 N -1.7693 0.7783 0.8069 N.4 1 UNK 0.2460 7 N1 -4.2449 -1.2148 -0.9803 N.am 1 UNK -0.3059 8 N2 2.5648 0.4790 0.6272 N.am 1 UNK -0.3050 9 C -4.5316 1.7706 1.3930 C.3 1 UNK -0.0278 10 C1 -3.2814 2.6509 1.5735 C.3 1 UNK 0.0023 11 C2 -4.1587 0.2811 1.4953 C.3 1 UNK 0.0023 12 C3 -2.1417 2.1919 0.6446 C.3 1 UNK -0.0279 13 C4 -5.2991 2.0976 0.1005 C.3 1 UNK -0.0496 14 C5 -3.6084 4.1420 1.3891 C.3 1 UNK -0.0451 15 C6 -2.9149 -0.1328 0.6944 C.3 1 UNK 0.0570 16 C7 -5.6376 3.5824 0.0057 C.3 1 UNK -0.0528 17 C8 -4.3848 4.4436 0.1110 C.3 1 UNK -0.0526 18 C9 -1.0201 0.5495 2.0427 C.3 1 UNK -0.0027 19 C10 -3.2146 -0.3156 -0.7655 C.2 1 UNK 0.2617 20 C11 0.4748 0.8596 1.8816 C.3 1 UNK 0.1138 21 C12 1.1836 0.0656 0.7602 C.3 1 UNK 0.0636 22 C13 -4.7408 -1.5493 -2.2958 C.3 1 UNK 0.0264 23 C14 1.0964 -1.4470 1.0177 C.3 1 UNK 0.0194 24 C15 -5.8766 -2.5704 -2.1647 C.3 1 UNK -0.0442 25 C16 -5.2622 -0.2774 -2.9728 C.3 1 UNK -0.0442 26 C17 -3.6029 -2.1511 -3.1284 C.3 1 UNK -0.0442 27 C18 2.9470 1.5326 -0.1855 C.2 1 UNK 0.2448 28 C19 4.4047 1.8146 -0.2338 C.ar 1 UNK 0.0431 29 C20 1.6369 -4.0849 0.2856 C.ar 1 UNK 0.0079 30 C21 5.1143 1.7511 -1.4329 C.ar 1 UNK 0.0030 31 C22 5.0635 2.1483 0.9496 C.ar 1 UNK -0.0492 32 C23 0.9474 -4.3054 1.4779 C.ar 1 UNK -0.0483 33 C24 2.1162 -5.1665 -0.4532 C.ar 1 UNK -0.0483 34 C25 6.4826 2.0214 -1.4488 C.ar 1 UNK 0.1205 35 C26 4.4159 1.3943 -2.7067 C.3 1 UNK -0.0355 36 C27 6.4319 2.4185 0.9337 C.ar 1 UNK -0.0576 37 C28 0.7370 -5.6076 1.9313 C.ar 1 UNK -0.0607 38 C29 1.9057 -6.4688 0.0003 C.ar 1 UNK -0.0607 39 C30 7.1415 2.3549 -0.2654 C.ar 1 UNK -0.0199 40 C31 1.2163 -6.6893 1.1925 C.ar 1 UNK -0.0617 41 H 0.6921 1.0863 3.8335 H 1 UNK 0.2101 42 H1 6.7623 1.7412 -3.4122 H 1 UNK 0.2921 43 H2 -1.1502 0.5598 0.0263 H 1 UNK 0.2042 44 H3 -4.6598 -1.6473 -0.1992 H 1 UNK 0.1494 45 H4 3.2565 -0.0062 1.1325 H 1 UNK 0.1494 46 H5 -5.2075 1.9940 2.1919 H 1 UNK 0.0307 47 H6 -2.9401 2.5311 2.5805 H 1 UNK 0.0355 48 H7 -4.9884 -0.2940 1.1407 H 1 UNK 0.0328 49 H8 -3.9258 0.1009 2.5240 H 1 UNK 0.0328 50 H9 -2.4514 2.3440 -0.3682 H 1 UNK 0.0817 51 H10 -1.2797 2.7705 0.9035 H 1 UNK 0.0817 52 H11 -6.2079 1.5330 0.0845 H 1 UNK 0.0268 53 H12 -4.6755 1.8438 -0.7311 H 1 UNK 0.0268 54 H13 -2.6893 4.6892 1.3636 H 1 UNK 0.0270 55 H14 -4.2312 4.4304 2.2100 H 1 UNK 0.0270 56 H15 -2.6381 -1.0620 1.1471 H 1 UNK 0.0950 57 H16 -6.3051 3.8393 0.8016 H 1 UNK 0.0265 58 H17 -6.0940 3.7648 -0.9448 H 1 UNK 0.0265 59 H18 -3.7562 4.2484 -0.7326 H 1 UNK 0.0265 60 H19 -4.6830 5.4710 0.1324 H 1 UNK 0.0265 61 H20 -1.1304 -0.4760 2.3275 H 1 UNK 0.0841 62 H21 -1.4126 1.2062 2.7907 H 1 UNK 0.0841 63 H22 0.5394 1.8894 1.5984 H 1 UNK 0.0666 64 H23 0.6798 0.2782 -0.1595 H 1 UNK 0.0534 65 H24 1.5719 -1.6658 1.9509 H 1 UNK 0.0399 66 H25 0.0616 -1.7185 1.0353 H 1 UNK 0.0399 67 H26 -6.6699 -2.1488 -1.5834 H 1 UNK 0.0250 68 H27 -5.5098 -3.4518 -1.6815 H 1 UNK 0.0250 69 H28 -6.2429 -2.8233 -3.1377 H 1 UNK 0.0250 70 H29 -6.0558 0.1383 -2.3878 H 1 UNK 0.0250 71 H30 -5.6270 -0.5172 -3.9497 H 1 UNK 0.0250 72 H31 -4.4678 0.4349 -3.0537 H 1 UNK 0.0250 73 H32 -3.2427 -3.0386 -2.6514 H 1 UNK 0.0250 74 H33 -2.8063 -1.4413 -3.2095 H 1 UNK 0.0250 75 H34 -3.9655 -2.3934 -4.1055 H 1 UNK 0.0250 76 H35 4.5385 2.1953 1.8369 H 1 UNK 0.0625 77 H36 0.5929 -3.5051 2.0246 H 1 UNK 0.0629 78 H37 2.6265 -5.0034 -1.3352 H 1 UNK 0.0629 79 H38 3.3788 1.2212 -2.5084 H 1 UNK 0.0279 80 H39 4.8533 0.5082 -3.1172 H 1 UNK 0.0279 81 H40 4.5161 2.1982 -3.4057 H 1 UNK 0.0279 82 H41 6.9193 2.6655 1.8092 H 1 UNK 0.0619 83 H42 0.2267 -5.7708 2.8134 H 1 UNK 0.0618 84 H43 2.2601 -7.2691 -0.5464 H 1 UNK 0.0618 85 H44 8.1539 2.5546 -0.2771 H 1 UNK 0.0654 86 H45 1.0608 -7.6528 1.5280 H 1 UNK 0.0618 @BOND 1 1 23 1 2 1 29 1 3 2 19 2 4 3 20 1 5 4 27 2 6 5 34 1 7 6 12 1 8 6 15 1 9 6 18 1 10 7 19 am 11 7 22 1 12 8 21 1 13 8 27 am 14 9 10 1 15 9 11 1 16 9 13 1 17 10 12 1 18 10 14 1 19 11 15 1 20 13 16 1 21 14 17 1 22 15 19 1 23 16 17 1 24 18 20 1 25 20 21 1 26 21 23 1 27 22 24 1 28 22 25 1 29 22 26 1 30 27 28 1 31 28 30 ar 32 28 31 ar 33 29 32 ar 34 29 33 ar 35 30 34 ar 36 30 35 1 37 31 36 ar 38 32 37 ar 39 33 38 ar 40 34 39 ar 41 36 39 ar 42 37 40 ar 43 38 40 ar 44 3 41 1 45 5 42 1 46 6 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 10 47 1 51 11 48 1 52 11 49 1 53 12 50 1 54 12 51 1 55 13 52 1 56 13 53 1 57 14 54 1 58 14 55 1 59 15 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 17 60 1 64 18 61 1 65 18 62 1 66 20 63 1 67 21 64 1 68 23 65 1 69 23 66 1 70 24 67 1 71 24 68 1 72 24 69 1 73 25 70 1 74 25 71 1 75 25 72 1 76 26 73 1 77 26 74 1 78 26 75 1 79 31 76 1 80 32 77 1 81 33 78 1 82 35 79 1 83 35 80 1 84 35 81 1 85 36 82 1 86 37 83 1 87 38 84 1 88 39 85 1 89 40 86 1 @MOLECULE FDBD00109 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0291 0.6132 2.0109 O.3 1 UNK -0.3816 2 O1 3.3650 -2.0850 -0.9414 O.3 1 UNK -0.5033 3 O2 4.8110 0.1895 -0.2612 O.3 1 UNK -0.5033 4 N -3.0053 0.3099 -0.0667 N.4 1 UNK 0.2330 5 C -1.5799 0.4809 -0.3778 C.3 1 UNK 0.0081 6 C1 -0.7267 -0.0676 0.7938 C.3 1 UNK 0.1226 7 C2 -1.2996 1.9634 -0.6961 C.3 1 UNK -0.0098 8 C3 -3.2986 -1.0819 0.2269 C.3 1 UNK -0.0281 9 C4 0.7625 -0.0012 0.5084 C.ar 1 UNK -0.0101 10 C5 -2.1641 2.5081 -1.8281 C.3 1 UNK -0.0601 11 C6 -2.9619 -1.9587 -0.9759 C.3 1 UNK -0.0219 12 C7 -4.7680 -1.2209 0.6121 C.3 1 UNK -0.0219 13 C8 1.3794 -1.0829 -0.0907 C.ar 1 UNK -0.0107 14 C9 1.4624 1.1385 0.8555 C.ar 1 UNK -0.0522 15 C10 2.7480 -1.0225 -0.3527 C.ar 1 UNK 0.1586 16 C11 2.8312 1.1988 0.5937 C.ar 1 UNK -0.0162 17 C12 3.4740 0.1183 -0.0105 C.ar 1 UNK 0.1582 18 H -1.9827 0.5631 2.1811 H 1 UNK 0.2105 19 H1 2.8700 -2.8476 -1.1681 H 1 UNK 0.2923 20 H2 5.2507 -0.5317 -0.6667 H 1 UNK 0.2923 21 H3 -3.5618 0.6085 -0.8677 H 1 UNK 0.2020 22 H4 -3.2345 0.8749 0.7510 H 1 UNK 0.2020 23 H5 -1.3080 -0.0800 -1.2475 H 1 UNK 0.0880 24 H6 -0.9849 -1.1004 0.9014 H 1 UNK 0.0701 25 H7 -0.2714 2.0629 -0.9752 H 1 UNK 0.0318 26 H8 -1.5337 2.5273 0.1826 H 1 UNK 0.0318 27 H9 -2.6962 -1.4079 1.0489 H 1 UNK 0.0845 28 H10 -1.9570 1.9664 -2.7273 H 1 UNK 0.0232 29 H11 -1.9445 3.5446 -1.9775 H 1 UNK 0.0232 30 H12 -3.1973 2.3954 -1.5737 H 1 UNK 0.0232 31 H13 -3.5514 -1.6543 -1.8154 H 1 UNK 0.0284 32 H14 -3.1746 -2.9811 -0.7427 H 1 UNK 0.0284 33 H15 -1.9236 -1.8555 -1.2130 H 1 UNK 0.0284 34 H16 -5.3823 -0.8978 -0.2022 H 1 UNK 0.0284 35 H17 -4.9698 -0.6175 1.4724 H 1 UNK 0.0284 36 H18 -4.9826 -2.2449 0.8363 H 1 UNK 0.0284 37 H19 0.8353 -1.9234 -0.3407 H 1 UNK 0.0659 38 H20 0.9794 1.9337 1.3020 H 1 UNK 0.0622 39 H21 3.3683 2.0428 0.8470 H 1 UNK 0.0655 @BOND 1 1 6 1 2 2 15 1 3 3 17 1 4 4 5 1 5 4 8 1 6 5 6 1 7 5 7 1 8 6 9 1 9 7 10 1 10 8 11 1 11 8 12 1 12 9 13 ar 13 9 14 ar 14 13 15 ar 15 14 16 ar 16 15 17 ar 17 16 17 ar 18 1 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 10 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 11 33 1 34 12 34 1 35 12 35 1 36 12 36 1 37 13 37 1 38 14 38 1 39 16 39 1 @MOLECULE FDBD00110 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.5584 -3.3766 -1.0960 S.O2 1 UNK 0.0756 2 O -2.3351 -0.4212 -2.0172 O.2 1 UNK -0.2512 3 O1 -3.3046 -4.5060 -0.5568 O.2 1 UNK -0.1499 4 O2 -2.4112 -3.2353 -2.5382 O.2 1 UNK -0.1499 5 O3 1.4667 1.2676 0.6203 O.2 1 UNK -0.2699 6 O4 5.2883 -0.7281 0.7903 O.2 1 UNK -0.2522 7 N -3.6716 0.3636 -0.3018 N.am 1 UNK -0.2953 8 N1 -3.2202 -1.9266 -0.4662 N.am 1 UNK -0.1693 9 N2 3.7823 0.9404 0.1844 N.am 1 UNK -0.2182 10 N3 3.0913 -0.8904 1.4875 N.am 1 UNK -0.2986 11 C -3.8847 3.4161 1.8006 C.3 1 UNK -0.0438 12 C1 -3.6227 1.7618 -0.6638 C.3 1 UNK 0.0246 13 C2 -5.0899 2.6792 1.2035 C.3 1 UNK -0.0488 14 C3 -2.5773 2.6840 1.4726 C.3 1 UNK -0.0488 15 C4 -4.9324 2.4667 -0.3025 C.3 1 UNK -0.0342 16 C5 -2.4144 2.4584 -0.0314 C.3 1 UNK -0.0342 17 C6 -4.0467 3.5791 3.3107 C.3 1 UNK -0.0624 18 C7 -3.0168 -0.6212 -1.0163 C.2 1 UNK 0.3191 19 C8 4.7779 1.6904 -0.5491 C.3 1 UNK 0.0456 20 C9 4.0045 2.8600 -1.0528 C.2 1 UNK -0.0468 21 C10 2.7187 2.8293 -0.6796 C.2 1 UNK 0.0152 22 C11 -0.9582 -3.3694 -0.3981 C.ar 1 UNK 0.1086 23 C12 2.5329 1.5976 0.1252 C.2 1 UNK 0.2503 24 C13 1.5967 3.7622 -0.9413 C.3 1 UNK -0.0256 25 C14 2.9818 -3.3544 1.3209 C.3 1 UNK -0.0120 26 C15 1.5990 -3.3603 0.7169 C.ar 1 UNK -0.0458 27 C16 4.1436 -0.2702 0.8239 C.2 1 UNK 0.3091 28 C17 3.2409 -2.1362 2.2039 C.3 1 UNK 0.0170 29 C18 4.7008 3.8888 -1.8745 C.3 1 UNK -0.0416 30 C19 -0.7349 -3.9727 0.8397 C.ar 1 UNK -0.0348 31 C20 0.0970 -2.7614 -1.0782 C.ar 1 UNK -0.0348 32 C21 0.5437 -3.9682 1.3971 C.ar 1 UNK -0.0567 33 C22 1.3756 -2.7569 -0.5207 C.ar 1 UNK -0.0567 34 C23 0.8374 3.4098 -2.2131 C.3 1 UNK -0.0611 35 H -4.1951 0.1009 0.4896 H 1 UNK 0.1506 36 H1 -3.7847 -1.9972 0.3373 H 1 UNK 0.1781 37 H2 2.2051 -0.4619 1.4685 H 1 UNK 0.1503 38 H3 -3.8394 4.3899 1.3596 H 1 UNK 0.0298 39 H4 -3.5041 1.8233 -1.7254 H 1 UNK 0.0499 40 H5 -5.9728 3.2567 1.3819 H 1 UNK 0.0268 41 H6 -5.1593 1.7191 1.6707 H 1 UNK 0.0268 42 H7 -2.5783 1.7351 1.9670 H 1 UNK 0.0268 43 H8 -1.7628 3.2916 1.8079 H 1 UNK 0.0268 44 H9 -5.7498 1.8711 -0.6519 H 1 UNK 0.0283 45 H10 -4.9201 3.4309 -0.7662 H 1 UNK 0.0283 46 H11 -2.2803 3.4077 -0.5065 H 1 UNK 0.0283 47 H12 -1.5668 1.8203 -0.1704 H 1 UNK 0.0283 48 H13 -4.0940 2.6141 3.7706 H 1 UNK 0.0232 49 H14 -4.9485 4.1169 3.5167 H 1 UNK 0.0232 50 H15 -3.2111 4.1204 3.7027 H 1 UNK 0.0232 51 H16 5.1760 1.1142 -1.3581 H 1 UNK 0.0516 52 H17 5.6239 1.9659 0.0453 H 1 UNK 0.0516 53 H18 1.9885 4.7532 -1.0378 H 1 UNK 0.0312 54 H19 0.9131 3.6905 -0.1212 H 1 UNK 0.0312 55 H20 3.7004 -3.3601 0.5281 H 1 UNK 0.0328 56 H21 3.0645 -4.2228 1.9406 H 1 UNK 0.0328 57 H22 2.5469 -2.1490 3.0182 H 1 UNK 0.0466 58 H23 4.2526 -2.1936 2.5476 H 1 UNK 0.0466 59 H24 5.7289 3.6162 -1.9910 H 1 UNK 0.0275 60 H25 4.6368 4.8386 -1.3860 H 1 UNK 0.0275 61 H26 4.2369 3.9506 -2.8367 H 1 UNK 0.0275 62 H27 -1.5157 -4.4223 1.3430 H 1 UNK 0.0637 63 H28 -0.0683 -2.3149 -1.9938 H 1 UNK 0.0637 64 H29 0.7090 -4.4146 2.3128 H 1 UNK 0.0621 65 H30 2.1563 -2.3071 -1.0239 H 1 UNK 0.0621 66 H31 1.4983 3.4733 -3.0522 H 1 UNK 0.0233 67 H32 0.0260 4.0947 -2.3455 H 1 UNK 0.0233 68 H33 0.4543 2.4138 -2.1354 H 1 UNK 0.0233 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 22 1 5 2 18 2 6 5 23 2 7 6 27 2 8 7 12 1 9 7 18 am 10 8 18 am 11 9 19 1 12 9 23 am 13 9 27 am 14 10 27 am 15 10 28 1 16 11 13 1 17 11 14 1 18 11 17 1 19 12 15 1 20 12 16 1 21 13 15 1 22 14 16 1 23 19 20 1 24 20 21 2 25 20 29 1 26 21 23 1 27 21 24 1 28 22 30 ar 29 22 31 ar 30 24 34 1 31 25 26 1 32 25 28 1 33 26 32 ar 34 26 33 ar 35 30 32 ar 36 31 33 ar 37 7 35 1 38 8 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 17 50 1 53 19 51 1 54 19 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 28 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 31 63 1 66 32 64 1 67 33 65 1 68 34 66 1 69 34 67 1 70 34 68 1 @MOLECULE FDBD00111 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.2569 -0.4581 -1.2763 F 1 UNK -0.2377 2 F1 3.4380 3.0375 0.0859 F 1 UNK -0.2407 3 O -3.0734 -0.1721 -1.9593 O.3 1 UNK -0.3802 4 O1 0.0486 -1.9784 1.7583 O.3 1 UNK -0.3886 5 O2 -5.2027 0.1392 0.6607 O.2 1 UNK -0.2919 6 O3 -5.9689 -2.2573 -0.2822 O.3 1 UNK -0.3874 7 O4 6.1200 -0.7432 -1.5127 O.2 1 UNK -0.2879 8 C -1.9146 -0.1362 0.2013 C.3 1 UNK 0.0096 9 C1 -0.9446 0.9850 -0.2319 C.3 1 UNK -0.0262 10 C2 0.4263 0.9048 0.4567 C.3 1 UNK 0.0029 11 C3 1.0997 -0.4651 0.1011 C.3 1 UNK 0.1528 12 C4 -3.1859 0.2783 -0.6028 C.3 1 UNK 0.1340 13 C5 -1.7818 2.2486 -0.0597 C.3 1 UNK -0.0436 14 C6 -1.2694 -1.4805 -0.1984 C.3 1 UNK -0.0151 15 C7 -3.1723 1.8403 -0.6102 C.3 1 UNK -0.0071 16 C8 0.1529 -1.6718 0.3774 C.3 1 UNK 0.0910 17 C9 2.5604 -0.5795 0.6932 C.3 1 UNK 0.0469 18 C10 1.3125 2.0851 0.0250 C.3 1 UNK -0.0117 19 C11 -2.2292 -0.1206 1.7229 C.3 1 UNK -0.0562 20 C12 2.7233 1.9883 0.5882 C.3 1 UNK 0.1237 21 C13 3.3429 0.6593 0.2339 C.2 1 UNK -0.0198 22 C14 -4.4533 -0.3911 -0.1581 C.2 1 UNK 0.1904 23 C15 -4.2863 2.5396 0.1626 C.3 1 UNK -0.0594 24 C16 2.6166 -0.6224 2.2381 C.3 1 UNK -0.0492 25 C17 3.2231 -1.8610 0.2082 C.2 1 UNK -0.0674 26 C18 4.4818 0.5969 -0.4740 C.2 1 UNK -0.0121 27 C19 -4.7483 -1.7433 -0.7716 C.3 1 UNK 0.1052 28 C20 4.3555 -1.9267 -0.4986 C.2 1 UNK -0.0179 29 C21 5.0718 -0.6958 -0.8778 C.2 1 UNK 0.1788 30 H -2.2738 0.2039 -2.3596 H 1 UNK 0.2108 31 H1 0.9361 -2.1006 2.1303 H 1 UNK 0.2099 32 H2 -6.1405 -3.1224 -0.6859 H 1 UNK 0.2100 33 H3 -0.6026 0.9246 -1.2440 H 1 UNK 0.0311 34 H4 0.3003 0.9651 1.5175 H 1 UNK 0.0336 35 H5 -1.3704 3.0596 -0.6236 H 1 UNK 0.0272 36 H6 -1.8188 2.5887 0.9541 H 1 UNK 0.0272 37 H7 -1.2125 -1.5257 -1.2659 H 1 UNK 0.0297 38 H8 -1.8823 -2.2587 0.2062 H 1 UNK 0.0297 39 H9 -3.3554 2.1626 -1.6140 H 1 UNK 0.0330 40 H10 0.6164 -2.4908 -0.1318 H 1 UNK 0.0626 41 H11 0.8663 2.9941 0.3705 H 1 UNK 0.0300 42 H12 1.3854 2.0649 -1.0423 H 1 UNK 0.0300 43 H13 -2.6754 0.8159 1.9853 H 1 UNK 0.0236 44 H14 -1.3225 -0.2511 2.2759 H 1 UNK 0.0236 45 H15 -2.9063 -0.9159 1.9553 H 1 UNK 0.0236 46 H16 2.7152 2.0420 1.6568 H 1 UNK 0.0699 47 H17 -4.2102 2.2917 1.2007 H 1 UNK 0.0233 48 H18 -5.2359 2.2189 -0.2119 H 1 UNK 0.0233 49 H19 -4.1942 3.5987 0.0411 H 1 UNK 0.0233 50 H20 2.1615 0.2604 2.6362 H 1 UNK 0.0242 51 H21 3.6369 -0.6724 2.5566 H 1 UNK 0.0242 52 H22 2.0903 -1.4849 2.5903 H 1 UNK 0.0242 53 H23 2.7600 -2.7524 0.4446 H 1 UNK 0.0583 54 H24 4.9565 1.4730 -0.7425 H 1 UNK 0.0656 55 H25 -4.8115 -1.6405 -1.8348 H 1 UNK 0.0637 56 H26 -3.9608 -2.4190 -0.5103 H 1 UNK 0.0637 57 H27 4.7309 -2.8457 -0.7808 H 1 UNK 0.0653 @BOND 1 1 11 1 2 2 20 1 3 3 12 1 4 4 16 1 5 5 22 2 6 6 27 1 7 7 29 2 8 8 9 1 9 8 12 1 10 8 14 1 11 8 19 1 12 9 10 1 13 9 13 1 14 10 11 1 15 10 18 1 16 11 16 1 17 11 17 1 18 12 15 1 19 12 22 1 20 13 15 1 21 14 16 1 22 15 23 1 23 17 21 1 24 17 24 1 25 17 25 1 26 18 20 1 27 20 21 1 28 21 26 2 29 22 27 1 30 25 28 2 31 26 29 1 32 28 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 9 33 1 37 10 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 @MOLECULE FDBD00112 94 98 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1074 0.4769 -2.4846 O.3 1 UNK -0.3865 2 O1 6.1980 -0.4475 0.9937 O.3 1 UNK -0.3893 3 O2 -2.6357 2.4267 -0.2731 O.2 1 UNK -0.2694 4 O3 2.0940 -0.3783 1.7571 O.2 1 UNK -0.2755 5 N -1.9455 -0.1813 -0.4782 N.4 1 UNK 0.2533 6 N1 -4.1126 -1.6458 0.7896 N.4 1 UNK 0.2466 7 N2 3.6341 -0.4678 0.0243 N.am 1 UNK -0.3057 8 N3 -4.4995 2.0760 -1.6230 N.am 1 UNK -0.3058 9 N4 -8.7246 -1.6712 2.0145 N.ar 1 UNK -0.2628 10 C -3.3543 0.1892 -0.6935 C.3 1 UNK 0.0974 11 C1 -4.2361 -0.2131 0.5004 C.3 1 UNK 0.0215 12 C2 -1.8385 -1.6127 -0.1517 C.3 1 UNK 0.0103 13 C3 -1.1104 0.1130 -1.6479 C.3 1 UNK -0.0041 14 C4 -2.7103 -1.9859 1.0499 C.3 1 UNK 0.0098 15 C5 0.3752 0.2228 -1.2848 C.3 1 UNK 0.0956 16 C6 0.6587 1.3627 -0.2892 C.3 1 UNK -0.0104 17 C7 2.1395 1.4394 0.1477 C.3 1 UNK 0.0420 18 C8 4.2150 -1.7315 0.3753 C.3 1 UNK 0.0748 19 C9 -3.4345 1.6799 -0.8323 C.2 1 UNK 0.2669 20 C10 5.4366 -1.6154 1.3135 C.3 1 UNK 0.0816 21 C11 -4.9564 -2.0218 1.9223 C.3 1 UNK -0.0040 22 C12 6.3030 -2.8596 1.0454 C.3 1 UNK 0.0008 23 C13 4.8035 -2.4836 -0.7837 C.ar 1 UNK -0.0215 24 C14 2.6069 0.1132 0.7541 C.2 1 UNK 0.2170 25 C15 2.3632 2.5439 1.2048 C.3 1 UNK -0.0165 26 C16 5.9850 -3.1307 -0.3960 C.ar 1 UNK -0.0398 27 C17 -4.8102 3.4609 -1.8947 C.3 1 UNK 0.0264 28 C18 -6.4040 -2.1435 1.5273 C.ar 1 UNK 0.0151 29 C19 4.3000 -2.6361 -2.0661 C.ar 1 UNK -0.0565 30 C20 3.8004 2.9864 1.3320 C.ar 1 UNK -0.0466 31 C21 6.6862 -3.9337 -1.2804 C.ar 1 UNK -0.0582 32 C22 -3.6179 4.1190 -2.5989 C.3 1 UNK -0.0442 33 C23 -6.0456 3.5350 -2.7994 C.3 1 UNK -0.0442 34 C24 -5.0923 4.1799 -0.5714 C.3 1 UNK -0.0442 35 C25 5.0081 -3.4336 -2.9682 C.ar 1 UNK -0.0614 36 C26 6.1926 -4.0774 -2.5783 C.ar 1 UNK -0.0615 37 C27 -6.7760 -2.8093 0.3647 C.ar 1 UNK -0.0507 38 C28 -7.4076 -1.5968 2.3109 C.ar 1 UNK 0.0358 39 C29 4.6501 2.3458 2.2339 C.ar 1 UNK -0.0586 40 C30 4.2793 4.0358 0.5476 C.ar 1 UNK -0.0586 41 C31 -8.1211 -2.9067 0.0260 C.ar 1 UNK -0.0432 42 C32 5.9786 2.7545 2.3515 C.ar 1 UNK -0.0615 43 C33 5.6079 4.4444 0.6651 C.ar 1 UNK -0.0615 44 C34 6.4574 3.8037 1.5671 C.ar 1 UNK -0.0617 45 C35 -9.0478 -2.3260 0.8768 C.ar 1 UNK 0.0276 46 H 0.9389 -0.2338 -3.1229 H 1 UNK 0.2100 47 H1 5.6615 0.3435 1.1590 H 1 UNK 0.2099 48 H2 -1.6053 0.3809 0.3019 H 1 UNK 0.2047 49 H3 -4.4305 -2.1714 -0.0247 H 1 UNK 0.2041 50 H4 3.9783 0.0067 -0.7667 H 1 UNK 0.1494 51 H5 -5.0729 1.3807 -2.0193 H 1 UNK 0.1494 52 H6 -3.7022 -0.3182 -1.5690 H 1 UNK 0.1005 53 H7 -3.9334 0.3446 1.3619 H 1 UNK 0.0876 54 H8 -5.2562 -0.0028 0.2553 H 1 UNK 0.0876 55 H9 -0.8182 -1.8412 0.0758 H 1 UNK 0.0868 56 H10 -2.1777 -2.1740 -0.9971 H 1 UNK 0.0868 57 H11 -1.4303 1.0403 -2.0754 H 1 UNK 0.0840 58 H12 -1.2206 -0.6938 -2.3420 H 1 UNK 0.0840 59 H13 -2.6303 -3.0375 1.2304 H 1 UNK 0.0868 60 H14 -2.3738 -1.4391 1.9059 H 1 UNK 0.0868 61 H15 0.6700 -0.6942 -0.8188 H 1 UNK 0.0647 62 H16 0.0553 1.2111 0.5813 H 1 UNK 0.0299 63 H17 0.4270 2.2818 -0.7857 H 1 UNK 0.0299 64 H18 2.7018 1.6617 -0.7351 H 1 UNK 0.0398 65 H19 3.3742 -2.2238 0.8176 H 1 UNK 0.0574 66 H20 5.1273 -1.5475 2.3356 H 1 UNK 0.0618 67 H21 -4.8670 -1.2750 2.6833 H 1 UNK 0.0868 68 H22 -4.6282 -2.9760 2.2782 H 1 UNK 0.0868 69 H23 6.0167 -3.6791 1.6710 H 1 UNK 0.0339 70 H24 7.3447 -2.7213 1.2469 H 1 UNK 0.0339 71 H25 2.0399 2.1718 2.1545 H 1 UNK 0.0320 72 H26 1.8025 3.3975 0.8856 H 1 UNK 0.0320 73 H27 3.4227 -2.1714 -2.3478 H 1 UNK 0.0621 74 H28 7.5516 -4.4136 -0.9873 H 1 UNK 0.0620 75 H29 -3.4253 3.6133 -3.5220 H 1 UNK 0.0250 76 H30 -2.7538 4.0564 -1.9709 H 1 UNK 0.0250 77 H31 -3.8424 5.1466 -2.7953 H 1 UNK 0.0250 78 H32 -5.8431 3.0316 -3.7216 H 1 UNK 0.0250 79 H33 -6.2821 4.5597 -2.9969 H 1 UNK 0.0250 80 H34 -6.8739 3.0655 -2.3112 H 1 UNK 0.0250 81 H35 -4.2271 4.1251 0.0558 H 1 UNK 0.0250 82 H36 -5.9193 3.7113 -0.0801 H 1 UNK 0.0250 83 H37 -5.3275 5.2055 -0.7658 H 1 UNK 0.0250 84 H38 4.6566 -3.5506 -3.9314 H 1 UNK 0.0618 85 H39 6.7036 -4.6626 -3.2575 H 1 UNK 0.0618 86 H40 -6.0567 -3.2295 -0.2444 H 1 UNK 0.0623 87 H41 -7.1328 -1.1023 3.1740 H 1 UNK 0.0834 88 H42 4.2958 1.5694 2.8142 H 1 UNK 0.0620 89 H43 3.6507 4.5099 -0.1196 H 1 UNK 0.0620 90 H44 -8.4198 -3.3961 -0.8321 H 1 UNK 0.0633 91 H45 6.6072 2.2806 3.0188 H 1 UNK 0.0618 92 H46 5.9623 5.2207 0.0847 H 1 UNK 0.0618 93 H47 7.4403 4.1060 1.6541 H 1 UNK 0.0618 94 H48 -10.0464 -2.3978 0.6265 H 1 UNK 0.0829 @BOND 1 1 15 1 2 2 20 1 3 3 19 2 4 4 24 2 5 5 10 1 6 5 12 1 7 5 13 1 8 6 11 1 9 6 14 1 10 6 21 1 11 7 18 1 12 7 24 am 13 8 19 am 14 8 27 1 15 9 38 ar 16 9 45 ar 17 10 11 1 18 10 19 1 19 12 14 1 20 13 15 1 21 15 16 1 22 16 17 1 23 17 24 1 24 17 25 1 25 18 20 1 26 18 23 1 27 20 22 1 28 21 28 1 29 22 26 1 30 23 26 ar 31 23 29 ar 32 25 30 1 33 26 31 ar 34 27 32 1 35 27 33 1 36 27 34 1 37 28 37 ar 38 28 38 ar 39 29 35 ar 40 30 39 ar 41 30 40 ar 42 31 36 ar 43 35 36 ar 44 37 41 ar 45 39 42 ar 46 40 43 ar 47 41 45 ar 48 42 44 ar 49 43 44 ar 50 1 46 1 51 2 47 1 52 5 48 1 53 6 49 1 54 7 50 1 55 8 51 1 56 10 52 1 57 11 53 1 58 11 54 1 59 12 55 1 60 12 56 1 61 13 57 1 62 13 58 1 63 14 59 1 64 14 60 1 65 15 61 1 66 16 62 1 67 16 63 1 68 17 64 1 69 18 65 1 70 20 66 1 71 21 67 1 72 21 68 1 73 22 69 1 74 22 70 1 75 25 71 1 76 25 72 1 77 29 73 1 78 31 74 1 79 32 75 1 80 32 76 1 81 32 77 1 82 33 78 1 83 33 79 1 84 33 80 1 85 34 81 1 86 34 82 1 87 34 83 1 88 35 84 1 89 36 85 1 90 37 86 1 91 38 87 1 92 39 88 1 93 40 89 1 94 41 90 1 95 42 91 1 96 43 92 1 97 44 93 1 98 45 94 1 @MOLECULE FDBD00113 62 59 0 0 0 SMALL USER_CHARGES @ATOM 1 Gd -2.3821 1.9123 -0.0967 Gd 1 UNK 0.0000 2 O 0.7742 3.0257 1.1171 O.co2 1 UNK -0.5000 3 O1 1.2204 1.9288 -0.7676 O.co2 1 UNK -0.5000 4 O2 10.2806 1.9499 0.8416 O.2 1 UNK 0.0000 5 O3 -0.3018 5.6637 0.4347 O.2 1 UNK 0.0000 6 O4 5.3504 -1.3086 -0.1531 O.co2 1 UNK -0.5000 7 O5 2.5403 8.8448 0.5456 O.co2 1 UNK -0.5000 8 O6 7.1668 -1.4922 1.1200 O.co2 1 UNK -0.5000 9 O7 3.6186 7.6465 2.0817 O.co2 1 UNK -0.5000 10 O8 5.4213 9.9999 0.4966 O.3 1 UNK 0.0000 11 N 3.9381 2.4049 0.0829 N.4 1 UNK 1.0000 12 N1 7.4481 1.1650 -0.3002 N.4 1 UNK 1.0000 13 N2 2.6195 5.7830 -0.2049 N.4 1 UNK 1.0000 14 N3 -0.1478 4.4832 -1.4948 N.am 1 UNK 0.0000 15 N4 10.4141 0.2006 -0.5984 N.am 1 UNK 0.0000 16 C 5.1885 1.7337 0.4644 C.3 1 UNK 0.0000 17 C1 4.0891 3.8598 0.2393 C.3 1 UNK 0.0000 18 C2 6.2536 1.9569 -0.6253 C.3 1 UNK 0.0000 19 C3 3.2118 4.5778 -0.8030 C.3 1 UNK 0.0000 20 C4 2.8560 1.9122 0.9482 C.3 1 UNK 0.0000 21 C5 8.6403 1.8287 -0.8456 C.3 1 UNK 0.0000 22 C6 1.4707 6.2194 -1.0115 C.3 1 UNK 0.0000 23 C7 7.3219 -0.1925 -0.8541 C.3 1 UNK 0.0000 24 C8 3.6219 6.8581 -0.1549 C.3 1 UNK 0.0000 25 C9 1.5217 2.3166 0.3927 C.2 1 UNK 0.0000 26 C10 0.2561 5.4278 -0.6241 C.2 1 UNK 0.0000 27 C11 9.8570 1.3309 -0.1216 C.2 1 UNK 0.0000 28 C12 6.5585 -1.0593 0.1052 C.2 1 UNK 0.0000 29 C13 3.2324 7.8532 0.8995 C.2 1 UNK 0.0000 30 C14 -1.3165 3.6841 -1.1724 C.3 1 UNK 0.0000 31 C15 11.5902 -0.3373 0.0612 C.3 1 UNK 0.0000 32 H 6.3913 9.9999 0.4966 H 1 UNK 0.0000 33 H1 5.0980 10.9123 0.5587 H 1 UNK 0.0000 34 H2 3.7158 2.2034 -0.8920 H 1 UNK 0.0000 35 H3 7.5394 1.0938 0.7132 H 1 UNK 0.0000 36 H4 2.3081 5.5691 0.7426 H 1 UNK 0.0000 37 H5 0.3415 4.3368 -2.3365 H 1 UNK 0.0000 38 H6 10.0293 -0.2538 -1.3824 H 1 UNK 0.0000 39 H7 5.0089 0.6848 0.5761 H 1 UNK 0.0000 40 H8 5.5394 2.1399 1.3900 H 1 UNK 0.0000 41 H9 5.1136 4.1307 0.0916 H 1 UNK 0.0000 42 H10 3.7843 4.1479 1.2237 H 1 UNK 0.0000 43 H11 5.8661 1.6479 -1.5736 H 1 UNK 0.0000 44 H12 6.5106 2.9946 -0.6707 H 1 UNK 0.0000 45 H13 3.8131 4.8562 -1.6431 H 1 UNK 0.0000 46 H14 2.4308 3.9200 -1.1229 H 1 UNK 0.0000 47 H15 2.9709 2.3264 1.9281 H 1 UNK 0.0000 48 H16 2.9053 0.8443 0.9943 H 1 UNK 0.0000 49 H17 8.5529 2.8869 -0.7130 H 1 UNK 0.0000 50 H18 8.7281 1.6092 -1.8892 H 1 UNK 0.0000 51 H19 1.6829 6.0620 -2.0484 H 1 UNK 0.0000 52 H20 1.2882 7.2593 -0.8379 H 1 UNK 0.0000 53 H21 8.2966 -0.6058 -1.0092 H 1 UNK 0.0000 54 H22 6.7989 -0.1485 -1.7865 H 1 UNK 0.0000 55 H23 3.6701 7.3460 -1.1060 H 1 UNK 0.0000 56 H24 4.5797 6.4435 0.0808 H 1 UNK 0.0000 57 H25 -1.7068 3.9894 -0.2241 H 1 UNK 0.0000 58 H26 -1.0413 2.6510 -1.1290 H 1 UNK 0.0000 59 H27 -2.0627 3.8230 -1.9266 H 1 UNK 0.0000 60 H28 11.8554 0.2910 0.8857 H 1 UNK 0.0000 61 H29 12.4028 -0.3756 -0.6339 H 1 UNK 0.0000 62 H30 11.3792 -1.3238 0.4179 H 1 UNK 0.0000 @BOND 1 25 2 ar 2 25 3 ar 3 27 4 2 4 26 5 2 5 28 6 ar 6 29 7 ar 7 28 8 ar 8 29 9 ar 9 11 16 1 10 17 11 1 11 11 20 1 12 18 12 1 13 12 21 1 14 12 23 1 15 13 19 1 16 13 22 1 17 24 13 1 18 26 14 am 19 14 30 1 20 27 15 am 21 15 31 1 22 16 18 1 23 19 17 1 24 20 25 1 25 21 27 1 26 22 26 1 27 23 28 1 28 24 29 1 29 10 32 1 30 10 33 1 31 11 34 1 32 12 35 1 33 13 36 1 34 14 37 1 35 15 38 1 36 16 39 1 37 16 40 1 38 17 41 1 39 17 42 1 40 18 43 1 41 18 44 1 42 19 45 1 43 19 46 1 44 20 47 1 45 20 48 1 46 21 49 1 47 21 50 1 48 22 51 1 49 22 52 1 50 23 53 1 51 23 54 1 52 24 55 1 53 24 56 1 54 30 57 1 55 30 58 1 56 30 59 1 57 31 60 1 58 31 61 1 59 31 62 1 @MOLECULE FDBD00114 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3477 0.0106 0.0157 O.3 1 UNK -0.3399 2 O1 1.5665 2.0048 0.2378 O.3 1 UNK -0.3459 3 N -2.4963 -0.3416 0.3899 N.pl3 1 UNK -0.1111 4 N1 -4.3257 -1.7651 0.4431 N.pl3 1 UNK -0.2893 5 N2 -4.4932 0.0873 -0.8744 N.pl3 1 UNK -0.2893 6 C 1.6688 0.5806 0.0665 C.3 1 UNK 0.1707 7 C1 2.4344 -0.0022 1.2585 C.3 1 UNK 0.0014 8 C2 2.3879 0.2802 -1.2525 C.3 1 UNK 0.0014 9 C3 2.7203 -1.4925 1.0858 C.3 1 UNK -0.0482 10 C4 2.6759 -1.2099 -1.4254 C.3 1 UNK -0.0482 11 C5 3.4385 -1.7761 -0.2307 C.3 1 UNK -0.0527 12 C6 -0.5191 1.0611 0.4505 C.3 1 UNK 0.1191 13 C7 0.1943 2.3043 -0.0193 C.3 1 UNK 0.0803 14 C8 -1.9026 0.8866 -0.1381 C.3 1 UNK 0.1330 15 C9 -3.6974 -0.6280 -0.0075 C.cat 1 UNK 0.3766 16 H -3.8639 -2.3669 1.0707 H 1 UNK 0.2546 17 H1 -5.2374 -1.9775 0.1381 H 1 UNK 0.2546 18 H2 -4.1607 0.9251 -1.2703 H 1 UNK 0.2546 19 H3 -5.3946 -0.2392 -1.0982 H 1 UNK 0.2546 20 H4 1.8506 0.1365 2.1444 H 1 UNK 0.0317 21 H5 3.3729 0.5071 1.3276 H 1 UNK 0.0317 22 H6 3.3147 0.8147 -1.2693 H 1 UNK 0.0317 23 H7 1.7476 0.5864 -2.0532 H 1 UNK 0.0317 24 H8 1.7940 -2.0279 1.0987 H 1 UNK 0.0267 25 H9 3.3540 -1.8077 1.8883 H 1 UNK 0.0267 26 H10 3.2618 -1.3502 -2.3097 H 1 UNK 0.0267 27 H11 1.7412 -1.7252 -1.5011 H 1 UNK 0.0267 28 H12 3.5350 -2.8349 -0.3516 H 1 UNK 0.0265 29 H13 4.3982 -1.3042 -0.1946 H 1 UNK 0.0265 30 H14 -0.6927 1.0883 1.5060 H 1 UNK 0.0653 31 H15 0.0265 2.4727 -1.0626 H 1 UNK 0.0588 32 H16 -0.1419 3.1938 0.4713 H 1 UNK 0.0588 33 H17 -2.5137 1.7234 0.1289 H 1 UNK 0.0720 34 H18 -1.8355 0.8250 -1.2042 H 1 UNK 0.0720 @BOND 1 1 6 1 2 1 12 1 3 2 6 1 4 2 13 1 5 3 14 1 6 3 15 2 7 4 15 1 8 5 15 1 9 6 7 1 10 6 8 1 11 7 9 1 12 8 10 1 13 9 11 1 14 10 11 1 15 12 13 1 16 12 14 1 17 4 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 @MOLECULE FDBD00115 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0839 -0.8703 0.0288 O.3 1 UNK -0.4605 2 O1 -3.6451 0.4837 0.7835 O.3 1 UNK -0.4612 3 O2 -5.1942 -2.3787 -0.1945 O.3 1 UNK -0.3911 4 O3 2.6187 -2.4733 1.5993 O.2 1 UNK -0.2505 5 O4 -5.1382 0.7137 2.4512 O.2 1 UNK -0.2507 6 C 1.5235 1.4649 0.4638 C.3 1 UNK 0.0243 7 C1 0.3206 1.3659 -0.5209 C.3 1 UNK -0.0247 8 C2 1.9412 0.1007 1.0606 C.3 1 UNK 0.1106 9 C3 -0.0709 2.7668 -1.0756 C.3 1 UNK -0.0219 10 C4 -0.8861 0.6396 0.0838 C.3 1 UNK -0.0457 11 C5 2.7012 2.1800 -0.1919 C.2 1 UNK -0.0444 12 C6 3.2403 0.2199 1.8627 C.3 1 UNK -0.0090 13 C7 4.4117 0.7942 1.0472 C.3 1 UNK -0.0218 14 C8 3.9805 1.8653 0.0806 C.2 1 UNK -0.0775 15 C9 -1.9932 0.4660 -0.9473 C.3 1 UNK -0.0153 16 C10 1.1472 3.5272 -1.5323 C.2 1 UNK -0.0806 17 C11 2.3939 3.2389 -1.1367 C.2 1 UNK -0.0621 18 C12 -0.8662 3.6388 -0.0987 C.3 1 UNK -0.0587 19 C13 -3.1826 -0.2777 -0.3533 C.3 1 UNK 0.1054 20 C14 5.1883 -0.2964 0.3045 C.3 1 UNK -0.0588 21 C15 -4.2749 -0.4865 -1.3919 C.3 1 UNK 0.0109 22 C16 -5.4955 -1.0899 -0.7224 C.3 1 UNK 0.0686 23 C17 2.4288 -2.1296 0.4397 C.2 1 UNK 0.3102 24 C18 -5.9694 -0.1937 0.4051 C.3 1 UNK 0.0710 25 C19 2.5732 -3.0439 -0.7650 C.3 1 UNK 0.0534 26 C20 -4.8818 0.3313 1.3110 C.2 1 UNK 0.3098 27 C21 1.2470 -3.7395 -1.1042 C.3 1 UNK -0.0432 28 C22 3.6650 -4.0670 -0.4638 C.3 1 UNK -0.0523 29 C23 0.1332 -2.7504 -1.4233 C.3 1 UNK -0.0645 30 H -4.8901 -2.9583 -0.9104 H 1 UNK 0.2098 31 H1 1.1919 2.0515 1.2950 H 1 UNK 0.0388 32 H2 0.6477 0.7650 -1.3436 H 1 UNK 0.0313 33 H3 1.1682 -0.2162 1.7291 H 1 UNK 0.0740 34 H4 -0.7178 2.5587 -1.9021 H 1 UNK 0.0343 35 H5 -1.2615 1.2108 0.9071 H 1 UNK 0.0269 36 H6 -0.5712 -0.3291 0.4114 H 1 UNK 0.0269 37 H7 3.5146 -0.7541 2.2106 H 1 UNK 0.0307 38 H8 3.0531 0.8993 2.6679 H 1 UNK 0.0307 39 H9 5.0630 1.2452 1.7665 H 1 UNK 0.0342 40 H10 4.7189 2.3958 -0.4076 H 1 UNK 0.0578 41 H11 -1.6128 -0.0901 -1.7785 H 1 UNK 0.0301 42 H12 -2.3203 1.4350 -1.2618 H 1 UNK 0.0301 43 H13 1.0134 4.3141 -2.1865 H 1 UNK 0.0575 44 H14 3.1729 3.7957 -1.5216 H 1 UNK 0.0617 45 H15 -0.2559 3.8732 0.7483 H 1 UNK 0.0235 46 H16 -1.7372 3.1083 0.2251 H 1 UNK 0.0235 47 H17 -1.1610 4.5439 -0.5873 H 1 UNK 0.0235 48 H18 -2.8954 -1.2580 -0.0347 H 1 UNK 0.0734 49 H19 4.5503 -0.7582 -0.4198 H 1 UNK 0.0235 50 H20 5.5259 -1.0328 1.0036 H 1 UNK 0.0235 51 H21 6.0315 0.1396 -0.1893 H 1 UNK 0.0235 52 H22 -3.9213 -1.1490 -2.1541 H 1 UNK 0.0326 53 H23 -4.5355 0.4535 -1.8316 H 1 UNK 0.0326 54 H24 -6.2658 -1.1822 -1.4593 H 1 UNK 0.0600 55 H25 -6.6581 -0.7520 1.0042 H 1 UNK 0.0403 56 H26 -6.4060 0.6643 -0.0619 H 1 UNK 0.0403 57 H27 2.8443 -2.4631 -1.6218 H 1 UNK 0.0410 58 H28 0.9478 -4.3345 -0.2667 H 1 UNK 0.0270 59 H29 1.4084 -4.3390 -1.9757 H 1 UNK 0.0270 60 H30 3.3869 -4.6435 0.3937 H 1 UNK 0.0238 61 H31 4.5860 -3.5587 -0.2684 H 1 UNK 0.0238 62 H32 3.7875 -4.7161 -1.3055 H 1 UNK 0.0238 63 H33 -0.0524 -2.1343 -0.5684 H 1 UNK 0.0230 64 H34 -0.7576 -3.2861 -1.6770 H 1 UNK 0.0230 65 H35 0.4273 -2.1361 -2.2486 H 1 UNK 0.0230 @BOND 1 1 8 1 2 1 23 1 3 2 19 1 4 2 26 1 5 3 22 1 6 4 23 2 7 5 26 2 8 6 7 1 9 6 8 1 10 6 11 1 11 7 9 1 12 7 10 1 13 8 12 1 14 9 16 1 15 9 18 1 16 10 15 1 17 11 14 2 18 11 17 1 19 12 13 1 20 13 14 1 21 13 20 1 22 15 19 1 23 16 17 2 24 19 21 1 25 21 22 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 25 28 1 31 27 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 22 54 1 57 24 55 1 58 24 56 1 59 25 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 65 29 63 1 66 29 64 1 67 29 65 1 @MOLECULE FDBD00116 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9365 -1.8721 0.2904 Cl 1 UNK -0.0763 2 F -0.3320 1.5743 -0.6925 F 1 UNK -0.1704 3 F1 -0.3487 0.5508 1.2412 F 1 UNK -0.1704 4 F2 -2.7497 0.5308 -0.0514 F 1 UNK -0.2191 5 F3 2.8896 -0.7258 -0.6384 F 1 UNK -0.1782 6 F4 2.0400 0.1805 1.1502 F 1 UNK -0.1782 7 O 0.6725 -0.4405 -0.5315 O.3 1 UNK -0.2553 8 C -0.4218 0.3577 -0.0974 C.3 1 UNK 0.4059 9 C1 -1.7418 -0.2794 -0.4718 C.3 1 UNK 0.2635 10 C2 1.9284 0.1237 -0.1988 C.3 1 UNK 0.3509 11 H -1.7652 -0.4091 -1.5337 H 1 UNK 0.0914 12 H1 2.0230 1.0977 -0.6315 H 1 UNK 0.1362 @BOND 1 1 9 1 2 2 8 1 3 3 8 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 9 11 1 11 10 12 1 @MOLECULE FDBD00117 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.0077 0.4809 -1.4868 S.3 1 UNK -0.1311 2 S1 -2.7171 0.0541 -0.7280 S.3 1 UNK -0.0287 3 S2 5.5279 -3.7037 -1.5555 S.2 1 UNK -0.0608 4 O 1.9557 3.0070 2.4157 O.2 1 UNK -0.2731 5 O1 -1.2789 4.0361 0.7842 O.co2 1 UNK -0.5433 6 O2 -1.3504 2.1151 2.0229 O.co2 1 UNK -0.5433 7 O3 5.9903 1.2501 -0.1570 O.2 1 UNK -0.2754 8 N 1.2707 2.3393 0.2603 N.am 1 UNK -0.2533 9 N1 3.9303 0.9303 0.8614 N.am 1 UNK -0.3014 10 N2 -5.3149 -0.7118 -0.9968 N.ar 1 UNK -0.0322 11 N3 -5.5146 -2.9318 1.9924 N.4 1 UNK 0.2354 12 N4 4.1322 -2.5141 0.2665 N.ar 1 UNK -0.2296 13 N5 -4.8556 1.1424 -2.0232 N.ar 1 UNK -0.1918 14 N6 -6.4665 -0.3293 -1.5659 N.ar 1 UNK 0.1378 15 N7 -6.1797 0.8055 -2.1919 N.ar 1 UNK -0.0027 16 N8 3.0355 -4.2935 -0.8385 N.pl3 1 UNK -0.3375 17 C 2.2861 2.1079 -0.7508 C.3 1 UNK 0.1041 18 C1 3.3119 2.1734 0.4019 C.3 1 UNK 0.1283 19 C2 2.1104 2.6308 1.2774 C.2 1 UNK 0.2438 20 C3 -0.0632 2.2352 0.0282 C.2 1 UNK 0.0607 21 C4 -0.5423 1.6249 -1.0818 C.2 1 UNK -0.0262 22 C5 0.3476 0.9209 -2.1039 C.3 1 UNK 0.0195 23 C6 -2.0041 1.5410 -1.4505 C.3 1 UNK 0.0293 24 C7 -0.9637 2.7568 1.0671 C.2 1 UNK 0.0860 25 C8 5.2390 0.5693 0.5368 C.2 1 UNK 0.2195 26 C9 5.6258 -0.7711 1.1357 C.3 1 UNK 0.0668 27 C10 5.3632 -1.9114 0.2034 C.ar 1 UNK 0.0592 28 C11 -4.3864 0.1942 -1.2964 C.ar 1 UNK 0.3642 29 C12 -5.2531 -1.9255 -0.2223 C.3 1 UNK 0.2195 30 C13 -5.5624 -1.6777 1.2513 C.3 1 UNK 0.0310 31 C14 6.2561 -2.4018 -0.7092 C.ar 1 UNK 0.0007 32 C15 4.1044 -3.4813 -0.6233 C.ar 1 UNK 0.1557 33 C16 -5.8489 -2.7119 3.4008 C.3 1 UNK -0.0431 34 C17 -4.1926 -3.5502 1.8758 C.3 1 UNK -0.0431 35 H 3.4001 0.3212 1.4245 H 1 UNK 0.1495 36 H1 -6.2055 -3.5651 1.5900 H 1 UNK 0.2030 37 H2 -4.3794 1.9278 -2.3776 H 1 UNK 0.1972 38 H3 3.0837 -4.9996 -1.5229 H 1 UNK 0.1442 39 H4 2.2133 -4.1756 -0.3099 H 1 UNK 0.1442 40 H5 2.4465 2.6994 -1.6279 H 1 UNK 0.0644 41 H6 4.2278 2.7139 0.2838 H 1 UNK 0.0622 42 H7 -0.1437 0.0215 -2.4115 H 1 UNK 0.0423 43 H8 0.4950 1.6129 -2.9066 H 1 UNK 0.0423 44 H9 -2.5171 2.4018 -1.0753 H 1 UNK 0.0428 45 H10 -2.1032 1.5045 -2.5153 H 1 UNK 0.0428 46 H11 5.0605 -0.9228 2.0314 H 1 UNK 0.0422 47 H12 6.6771 -0.7480 1.3336 H 1 UNK 0.0422 48 H13 -4.2694 -2.3383 -0.3044 H 1 UNK 0.1112 49 H14 -5.9888 -2.6011 -0.6061 H 1 UNK 0.1112 50 H15 -4.8393 -1.0004 1.6554 H 1 UNK 0.0878 51 H16 -6.5430 -1.2582 1.3369 H 1 UNK 0.0878 52 H17 7.2126 -2.0462 -0.8635 H 1 UNK 0.0712 53 H18 -5.1323 -2.0485 3.8381 H 1 UNK 0.0777 54 H19 -5.8336 -3.6467 3.9212 H 1 UNK 0.0777 55 H20 -6.8251 -2.2798 3.4724 H 1 UNK 0.0777 56 H21 -3.4553 -2.8973 2.2941 H 1 UNK 0.0777 57 H22 -3.9702 -3.7246 0.8438 H 1 UNK 0.0777 58 H23 -4.1862 -4.4806 2.4042 H 1 UNK 0.0777 @BOND 1 1 17 1 2 1 22 1 3 2 23 1 4 2 28 1 5 3 31 ar 6 3 32 ar 7 4 19 2 8 5 24 ar 9 6 24 ar 10 7 25 2 11 8 17 1 12 8 19 am 13 8 20 1 14 9 18 1 15 9 25 am 16 10 14 ar 17 10 28 ar 18 10 29 1 19 11 30 1 20 11 33 1 21 11 34 1 22 12 27 ar 23 12 32 ar 24 13 15 ar 25 13 28 ar 26 14 15 ar 27 16 32 1 28 17 18 1 29 18 19 1 30 20 21 2 31 20 24 1 32 21 22 1 33 21 23 1 34 25 26 1 35 26 27 1 36 27 31 ar 37 29 30 1 38 9 35 1 39 11 36 1 40 13 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 26 46 1 50 26 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 33 53 1 57 33 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 @MOLECULE FDBD00118 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8432 1.5483 -1.1324 O.co2 1 UNK -0.5498 2 O1 2.9735 0.8376 0.7101 O.co2 1 UNK -0.5498 3 N 1.0237 -2.5703 0.4458 N.4 1 UNK 0.2187 4 C -0.0983 -0.5179 -0.4272 C.3 1 UNK 0.0044 5 C1 -1.4920 -0.9944 0.0492 C.3 1 UNK -0.0427 6 C2 -2.5658 0.1005 0.2153 C.3 1 UNK -0.0463 7 C3 0.5844 0.4584 0.5488 C.3 1 UNK -0.0055 8 C4 0.7596 -1.7649 -0.7419 C.3 1 UNK -0.0322 9 C5 -2.8129 0.8785 -1.0776 C.3 1 UNK -0.0627 10 C6 -2.1457 1.0678 1.3264 C.3 1 UNK -0.0627 11 C7 1.9302 0.9562 0.0835 C.2 1 UNK 0.0422 12 H 1.5907 -3.3785 0.1894 H 1 UNK 0.1994 13 H1 0.1402 -2.8876 0.8448 H 1 UNK 0.1994 14 H2 1.5248 -2.0078 1.1335 H 1 UNK 0.1994 15 H3 -0.2165 0.0624 -1.3184 H 1 UNK 0.0356 16 H4 -1.3664 -1.4750 0.9969 H 1 UNK 0.0272 17 H5 -1.8554 -1.6368 -0.7256 H 1 UNK 0.0272 18 H6 -3.4824 -0.3874 0.4736 H 1 UNK 0.0296 19 H7 0.7168 -0.0412 1.4857 H 1 UNK 0.0329 20 H8 -0.0521 1.3153 0.6228 H 1 UNK 0.0329 21 H9 0.2408 -2.3676 -1.4578 H 1 UNK 0.0816 22 H10 1.7003 -1.4268 -1.1236 H 1 UNK 0.0816 23 H11 -1.9145 1.3817 -1.3683 H 1 UNK 0.0232 24 H12 -3.5890 1.5977 -0.9183 H 1 UNK 0.0232 25 H13 -3.1082 0.2005 -1.8509 H 1 UNK 0.0232 26 H14 -1.2288 1.5474 1.0540 H 1 UNK 0.0232 27 H15 -2.0072 0.5252 2.2382 H 1 UNK 0.0232 28 H16 -2.9076 1.8065 1.4631 H 1 UNK 0.0232 @BOND 1 1 11 ar 2 2 11 ar 3 3 8 1 4 4 5 1 5 4 7 1 6 4 8 1 7 5 6 1 8 6 9 1 9 6 10 1 10 7 11 1 11 3 12 1 12 3 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1 @MOLECULE FDBD00119 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3452 4.4948 -1.1790 Cl 1 UNK -0.0835 2 O 1.8787 -2.9811 -1.7821 O.3 1 UNK -0.3636 3 O1 2.7441 -2.7597 0.6707 O.2 1 UNK -0.2702 4 N 2.3240 -0.4772 0.8187 N.am 1 UNK -0.2701 5 N1 0.0667 -1.7324 -0.7643 N.2 1 UNK -0.2428 6 C 1.6373 0.6970 0.3552 C.ar 1 UNK 0.0453 7 C1 0.3707 0.6532 -0.2617 C.ar 1 UNK 0.0234 8 C2 -0.4215 -0.6058 -0.3696 C.2 1 UNK 0.0780 9 C3 1.4768 -1.7881 -1.1122 C.3 1 UNK 0.2248 10 C4 2.2221 -1.7385 0.2141 C.2 1 UNK 0.2709 11 C5 -1.8632 -0.5864 0.0122 C.ar 1 UNK 0.0007 12 C6 -0.2279 1.8291 -0.7490 C.ar 1 UNK -0.0324 13 C7 2.2331 1.9616 0.5306 C.ar 1 UNK -0.0383 14 C8 3.2361 -0.3334 1.9538 C.3 1 UNK 0.0084 15 C9 0.3993 3.0607 -0.5886 C.ar 1 UNK 0.0417 16 C10 1.6237 3.1283 0.0618 C.ar 1 UNK -0.0416 17 C11 -2.3028 0.2971 0.9906 C.ar 1 UNK -0.0526 18 C12 -2.7516 -1.4518 -0.6147 C.ar 1 UNK -0.0526 19 C13 -3.6510 0.3154 1.3477 C.ar 1 UNK -0.0611 20 C14 -4.1000 -1.4332 -0.2577 C.ar 1 UNK -0.0611 21 C15 -4.5496 -0.5496 0.7236 C.ar 1 UNK -0.0617 22 H 1.4200 -3.0435 -2.6345 H 1 UNK 0.2125 23 H1 1.6856 -0.9834 -1.7858 H 1 UNK 0.0952 24 H2 -1.1398 1.7779 -1.2295 H 1 UNK 0.0639 25 H3 3.1410 2.0278 1.0168 H 1 UNK 0.0637 26 H4 3.2083 0.6759 2.3081 H 1 UNK 0.0433 27 H5 4.2314 -0.5755 1.6445 H 1 UNK 0.0433 28 H6 2.9356 -0.9954 2.7389 H 1 UNK 0.0433 29 H7 2.0845 4.0414 0.1993 H 1 UNK 0.0633 30 H8 -1.6355 0.9361 1.4504 H 1 UNK 0.0624 31 H9 -2.4158 -2.1044 -1.3402 H 1 UNK 0.0624 32 H10 -3.9836 0.9690 2.0738 H 1 UNK 0.0618 33 H11 -4.7649 -2.0732 -0.7196 H 1 UNK 0.0618 34 H12 -5.5471 -0.5359 0.9878 H 1 UNK 0.0618 @BOND 1 1 15 1 2 2 9 1 3 3 10 2 4 4 6 1 5 4 10 am 6 4 14 1 7 5 8 2 8 5 9 1 9 6 7 ar 10 6 13 ar 11 7 8 1 12 7 12 ar 13 8 11 1 14 9 10 1 15 11 17 ar 16 11 18 ar 17 12 15 ar 18 13 16 ar 19 15 16 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 2 22 1 25 9 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 21 34 1 @MOLECULE FDBD00120 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.7823 2.3563 -0.5199 Cl 1 UNK -0.1221 2 Cl1 -2.8503 2.7701 0.1946 Cl 1 UNK -0.0815 3 S 1.3934 -1.8015 -0.3693 S.O2 1 UNK 0.0641 4 S1 -3.7873 -0.3135 -0.0492 S.O2 1 UNK 0.0574 5 O 0.9374 -2.9282 0.4208 O.2 1 UNK -0.1527 6 O1 1.6477 -1.9361 -1.7907 O.2 1 UNK -0.1527 7 O2 -4.5377 0.8435 -0.5285 O.2 1 UNK -0.1532 8 O3 -3.8404 -1.5790 -0.7733 O.2 1 UNK -0.1532 9 N 2.7675 -1.0677 0.4016 N.3 1 UNK -0.1583 10 N1 1.9816 1.2197 -0.0773 N.pl3 1 UNK -0.3248 11 N2 -4.2639 -0.6043 1.5771 N.3 1 UNK -0.2035 12 C 3.0792 0.2734 -0.2103 C.3 1 UNK 0.1074 13 C1 0.2114 -0.4968 -0.2111 C.ar 1 UNK 0.1282 14 C2 0.6482 0.8352 -0.1131 C.ar 1 UNK 0.0565 15 C3 4.3599 0.8757 0.3588 C.3 1 UNK 0.0559 16 C4 -1.1421 -0.8430 -0.1899 C.ar 1 UNK -0.0057 17 C5 2.7598 -1.0709 1.8950 C.3 1 UNK 0.0110 18 C6 -0.3441 1.8200 0.0175 C.ar 1 UNK -0.0186 19 C7 -2.1000 0.1585 -0.0684 C.ar 1 UNK 0.1252 20 C8 -1.7026 1.4887 0.0353 C.ar 1 UNK 0.0691 21 H 2.1938 2.1735 0.0432 H 1 UNK 0.1477 22 H1 -5.2457 -0.8800 1.5996 H 1 UNK 0.1442 23 H2 -4.1369 0.2461 2.1258 H 1 UNK 0.1442 24 H3 3.2248 0.0876 -1.2539 H 1 UNK 0.0696 25 H4 4.2122 1.1081 1.3928 H 1 UNK 0.0462 26 H5 5.1556 0.1680 0.2538 H 1 UNK 0.0462 27 H6 -1.4283 -1.8318 -0.2636 H 1 UNK 0.0658 28 H7 2.5316 -2.0547 2.2484 H 1 UNK 0.0409 29 H8 2.0198 -0.3841 2.2493 H 1 UNK 0.0409 30 H9 3.7225 -0.7762 2.2573 H 1 UNK 0.0409 31 H10 -0.0648 2.8099 0.1022 H 1 UNK 0.0652 @BOND 1 1 15 1 2 2 20 1 3 3 5 2 4 3 6 2 5 3 9 1 6 3 13 1 7 4 7 2 8 4 8 2 9 4 11 1 10 4 19 1 11 9 12 1 12 9 17 1 13 10 12 1 14 10 14 1 15 12 15 1 16 13 14 ar 17 13 16 ar 18 14 18 ar 19 16 19 ar 20 18 20 ar 21 19 20 ar 22 10 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 18 31 1 @MOLECULE FDBD00121 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6705 -2.1801 -0.1869 O.3 1 UNK -0.5061 2 O1 2.5574 1.4370 -0.4767 O.co2 1 UNK -0.5445 3 O2 2.8355 -0.6088 0.4742 O.co2 1 UNK -0.5445 4 N -3.5675 0.0822 0.0040 N.pl3 1 UNK -0.3579 5 C 0.6306 0.2081 0.0328 C.ar 1 UNK 0.0388 6 C1 -0.0296 -1.0154 -0.0820 C.ar 1 UNK 0.1274 7 C2 -2.1578 0.1243 0.0136 C.ar 1 UNK 0.0281 8 C3 -1.4239 -1.0573 -0.0916 C.ar 1 UNK 0.0011 9 C4 -0.1033 1.3895 0.1380 C.ar 1 UNK -0.0477 10 C5 -1.4974 1.3476 0.1284 C.ar 1 UNK -0.0402 11 C6 2.0857 0.2729 0.0462 C.2 1 UNK 0.0752 12 H 1.6074 -2.1657 -0.1817 H 1 UNK 0.2922 13 H1 -4.0336 -0.7812 -0.0770 H 1 UNK 0.1423 14 H2 -4.0854 0.9162 0.0783 H 1 UNK 0.1423 15 H3 -1.9124 -1.9624 -0.1765 H 1 UNK 0.0673 16 H4 0.3852 2.2946 0.2229 H 1 UNK 0.0626 17 H5 -2.0404 2.2217 0.2062 H 1 UNK 0.0636 @BOND 1 1 6 1 2 2 11 ar 3 3 11 ar 4 4 7 1 5 5 6 ar 6 5 9 ar 7 5 11 1 8 6 8 ar 9 7 8 ar 10 7 10 ar 11 9 10 ar 12 1 12 1 13 4 13 1 14 4 14 1 15 8 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBD00122 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5835 -0.1581 -0.8461 O.3 1 UNK -0.3620 2 O1 -0.0777 -0.7826 -0.1235 O.3 1 UNK -0.4778 3 O2 -2.3171 0.3732 -1.2965 O.3 1 UNK -0.4886 4 N 3.7124 -2.5871 0.1124 N.4 1 UNK 0.2305 5 C 2.2566 -0.6388 0.4634 C.3 1 UNK 0.1391 6 C1 0.8413 -0.1807 0.7870 C.3 1 UNK 0.1563 7 C2 2.3628 -2.1658 0.4960 C.3 1 UNK -0.0028 8 C3 4.0520 -2.0529 -1.2072 C.3 1 UNK -0.0096 9 C4 3.9112 -0.5359 -1.2140 C.3 1 UNK 0.0882 10 C5 0.6988 1.3218 0.7142 C.ar 1 UNK -0.0046 11 C6 0.9300 2.0805 1.8500 C.ar 1 UNK -0.0550 12 C7 0.3404 1.9116 -0.4870 C.ar 1 UNK -0.0550 13 C8 -1.3304 -1.0495 0.3571 C.ar 1 UNK 0.1629 14 C9 0.7988 3.4676 1.7828 C.ar 1 UNK -0.0614 15 C10 0.2092 3.2986 -0.5540 C.ar 1 UNK -0.0614 16 C11 -2.4488 -0.4678 -0.2331 C.ar 1 UNK 0.1619 17 C12 0.4385 4.0766 0.5809 C.ar 1 UNK -0.0617 18 C13 -1.4732 -1.9088 1.4430 C.ar 1 UNK -0.0163 19 C14 -3.7206 -0.7479 0.2667 C.ar 1 UNK -0.0163 20 C15 -2.7450 -2.1888 1.9426 C.ar 1 UNK -0.0581 21 C16 -3.8687 -1.6084 1.3546 C.ar 1 UNK -0.0581 22 C17 -2.9664 -0.0072 -2.5082 C.3 1 UNK 0.0870 23 C18 -2.1879 0.5501 -3.6808 C.3 1 UNK -0.0307 24 H 3.7521 -3.6059 0.0840 H 1 UNK 0.2015 25 H1 4.3795 -2.2319 0.7973 H 1 UNK 0.2015 26 H2 2.9355 -0.2511 1.1939 H 1 UNK 0.0691 27 H3 0.6277 -0.4840 1.7906 H 1 UNK 0.0813 28 H4 2.1517 -2.5138 1.4856 H 1 UNK 0.0841 29 H5 1.6582 -2.5797 -0.1947 H 1 UNK 0.0841 30 H6 3.3928 -2.4721 -1.9384 H 1 UNK 0.0836 31 H7 5.0648 -2.3101 -1.4375 H 1 UNK 0.0836 32 H8 4.6041 -0.1142 -0.5161 H 1 UNK 0.0613 33 H9 4.1154 -0.1724 -2.1995 H 1 UNK 0.0613 34 H10 1.1965 1.6243 2.7365 H 1 UNK 0.0621 35 H11 0.1723 1.3309 -1.3234 H 1 UNK 0.0621 36 H12 0.9683 4.0432 2.6224 H 1 UNK 0.0618 37 H13 -0.0575 3.7493 -1.4432 H 1 UNK 0.0618 38 H14 0.3415 5.1028 0.5312 H 1 UNK 0.0618 39 H15 -0.6407 -2.3373 1.8770 H 1 UNK 0.0655 40 H16 -4.5520 -0.3185 -0.1684 H 1 UNK 0.0655 41 H17 -2.8546 -2.8255 2.7474 H 1 UNK 0.0619 42 H18 -4.8097 -1.8155 1.7243 H 1 UNK 0.0619 43 H19 -3.9620 0.3846 -2.5199 H 1 UNK 0.0694 44 H20 -3.0080 -1.0742 -2.5764 H 1 UNK 0.0694 45 H21 -2.1490 1.6169 -3.6084 H 1 UNK 0.0262 46 H22 -2.6710 0.2720 -4.5941 H 1 UNK 0.0262 47 H23 -1.1935 0.1553 -3.6687 H 1 UNK 0.0262 @BOND 1 1 5 1 2 1 9 1 3 2 6 1 4 2 13 1 5 3 16 1 6 3 22 1 7 4 7 1 8 4 8 1 9 5 6 1 10 5 7 1 11 6 10 1 12 8 9 1 13 10 11 ar 14 10 12 ar 15 11 14 ar 16 12 15 ar 17 13 16 ar 18 13 18 ar 19 14 17 ar 20 15 17 ar 21 16 19 ar 22 18 20 ar 23 19 21 ar 24 20 21 ar 25 22 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 11 34 1 37 12 35 1 38 14 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @MOLECULE FDBD00123 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8127 -1.1334 0.0002 O.2 1 UNK -0.2133 2 N -1.6071 -1.7829 0.0002 N.ar 1 UNK -0.1471 3 N1 4.2945 0.7462 0.0002 N.ar 1 UNK -0.2632 4 N2 -3.9076 2.4975 0.0001 N.1 1 UNK -0.1905 5 C 0.1529 -0.2051 -0.0003 C.ar 1 UNK 0.0496 6 C1 -0.2543 -1.4946 0.0002 C.ar 1 UNK 0.1833 7 C2 1.5749 0.1220 -0.0002 C.ar 1 UNK -0.0091 8 C3 -0.8575 0.8452 -0.0002 C.ar 1 UNK -0.0208 9 C4 -2.1730 0.5855 -0.0001 C.ar 1 UNK 0.1662 10 C5 0.6369 -2.7059 0.0005 C.3 1 UNK 0.0208 11 C6 -2.6189 -0.8402 -0.0005 C.ar 1 UNK 0.4241 12 C7 2.2501 0.2774 1.2025 C.ar 1 UNK -0.0357 13 C8 2.2505 0.2767 -1.2027 C.ar 1 UNK -0.0357 14 C9 3.5996 0.5870 1.1488 C.ar 1 UNK 0.0281 15 C10 3.6000 0.5865 -1.1487 C.ar 1 UNK 0.0281 16 C11 -3.1282 1.6382 0.0000 C.1 1 UNK 0.1094 17 H -1.8697 -2.7317 0.0007 H 1 UNK 0.4472 18 H1 -0.5477 1.8296 -0.0002 H 1 UNK 0.0642 19 H2 0.0357 -3.5910 0.0009 H 1 UNK 0.0336 20 H3 1.2547 -2.6940 0.8741 H 1 UNK 0.0336 21 H4 1.2544 -2.6946 -0.8732 H 1 UNK 0.0336 22 H5 1.7636 0.1662 2.1058 H 1 UNK 0.0639 23 H6 1.7644 0.1648 -2.1061 H 1 UNK 0.0639 24 H7 4.1055 0.7032 2.0408 H 1 UNK 0.0830 25 H8 4.1062 0.7025 -2.0405 H 1 UNK 0.0830 @BOND 1 1 11 2 2 2 6 ar 3 2 11 ar 4 3 14 ar 5 3 15 ar 6 4 16 3 7 5 6 ar 8 5 7 1 9 5 8 ar 10 6 10 1 11 7 12 ar 12 7 13 ar 13 8 9 ar 14 9 11 ar 15 9 16 1 16 12 14 ar 17 13 15 ar 18 2 17 1 19 8 18 1 20 10 19 1 21 10 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 @MOLECULE FDBD00124 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 Br 6.4111 -1.1883 -0.1109 Br 1 UNK -0.0913 2 Br1 -6.4089 1.1908 0.1283 Br 1 UNK -0.0913 3 O 3.0189 1.9221 -0.0530 O.2 1 UNK -0.2756 4 O1 -3.0101 -1.9128 0.1272 O.2 1 UNK -0.2756 5 N 1.3327 0.3682 0.3162 N.am 1 UNK -0.2985 6 N1 -1.3316 -0.3673 -0.3066 N.am 1 UNK -0.2985 7 C 0.2736 1.3797 0.3569 C.3 1 UNK 0.0305 8 C1 0.8776 -1.0029 0.5826 C.3 1 UNK 0.0305 9 C2 -0.8763 1.0036 -0.5737 C.3 1 UNK 0.0305 10 C3 -0.2724 -1.3788 -0.3481 C.3 1 UNK 0.0305 11 C4 2.6555 0.7541 0.1068 C.2 1 UNK 0.2164 12 C5 -2.6543 -0.7528 -0.0955 C.2 1 UNK 0.2164 13 C6 3.6828 -0.3490 0.0749 C.3 1 UNK 0.0337 14 C7 -3.6915 0.3404 -0.1458 C.3 1 UNK 0.0337 15 C8 5.0627 0.2192 -0.1591 C.3 1 UNK 0.0116 16 C9 -5.0699 -0.2264 0.0997 C.3 1 UNK 0.0116 17 H 0.6776 2.3221 0.0511 H 1 UNK 0.0480 18 H1 -0.1023 1.4404 1.3569 H 1 UNK 0.0480 19 H2 0.5454 -1.0720 1.5974 H 1 UNK 0.0480 20 H3 1.6923 -1.6754 0.4126 H 1 UNK 0.0480 21 H4 -1.6901 1.6808 -0.4183 H 1 UNK 0.0480 22 H5 -0.5337 1.0619 -1.5857 H 1 UNK 0.0480 23 H6 0.0982 -1.4569 -1.3488 H 1 UNK 0.0480 24 H7 -0.6805 -2.3141 -0.0262 H 1 UNK 0.0480 25 H8 3.4438 -1.0299 -0.7152 H 1 UNK 0.0366 26 H9 3.6733 -0.8578 1.0161 H 1 UNK 0.0366 27 H10 -3.6680 0.8040 -1.1099 H 1 UNK 0.0366 28 H11 -3.4728 1.0602 0.6151 H 1 UNK 0.0366 29 H12 5.0877 0.6958 -1.1168 H 1 UNK 0.0387 30 H13 5.2777 0.9256 0.6153 H 1 UNK 0.0387 31 H14 -5.3085 -0.9183 -0.6809 H 1 UNK 0.0387 32 H15 -5.0730 -0.7194 1.0494 H 1 UNK 0.0387 @BOND 1 1 15 1 2 2 16 1 3 3 11 2 4 4 12 2 5 5 7 1 6 5 8 1 7 5 11 am 8 6 9 1 9 6 10 1 10 6 12 am 11 7 9 1 12 8 10 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 @MOLECULE FDBD00125 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6135 -2.1755 -1.2362 O.2 1 UNK -0.2742 2 O1 0.2788 0.8621 2.2319 O.2 1 UNK -0.2742 3 O2 -3.2579 1.5230 -0.6163 O.2 1 UNK -0.2520 4 N -1.8740 -0.2753 -0.9852 N.am 1 UNK -0.2390 5 N1 -1.4279 1.2425 0.7467 N.am 1 UNK -0.2390 6 C 0.2848 -0.4177 0.1722 C.3 1 UNK 0.1257 7 C1 1.2532 0.3475 -0.7475 C.3 1 UNK -0.0217 8 C2 1.0578 -1.5080 0.9283 C.3 1 UNK -0.0332 9 C3 2.3162 1.0626 0.1015 C.3 1 UNK -0.0519 10 C4 -0.7647 -1.0662 -0.7251 C.2 1 UNK 0.2357 11 C5 -0.2776 0.5921 1.1677 C.2 1 UNK 0.2357 12 C6 1.8642 -0.6168 -1.7625 C.3 1 UNK -0.0610 13 C7 0.1230 -2.3537 1.7634 C.3 1 UNK -0.0639 14 C8 3.2851 1.8991 -0.7219 C.3 1 UNK -0.0650 15 C9 -2.2474 0.8845 -0.3169 C.2 1 UNK 0.3122 16 H -2.4590 -0.5665 -1.7215 H 1 UNK 0.1591 17 H1 -1.6919 2.0429 1.2555 H 1 UNK 0.1591 18 H2 0.7285 1.0999 -1.2983 H 1 UNK 0.0313 19 H3 1.7784 -1.0453 1.5698 H 1 UNK 0.0277 20 H4 1.5432 -2.1398 0.2140 H 1 UNK 0.0277 21 H5 2.8758 0.3242 0.6368 H 1 UNK 0.0266 22 H6 1.7991 1.7319 0.7569 H 1 UNK 0.0266 23 H7 2.3992 -1.3863 -1.2462 H 1 UNK 0.0233 24 H8 2.5358 -0.0831 -2.4021 H 1 UNK 0.0233 25 H9 1.0856 -1.0565 -2.3502 H 1 UNK 0.0233 26 H10 -0.3705 -1.7349 2.4834 H 1 UNK 0.0230 27 H11 0.6837 -3.1118 2.2692 H 1 UNK 0.0230 28 H12 -0.6057 -2.8129 1.1285 H 1 UNK 0.0230 29 H13 3.8240 1.2633 -1.3930 H 1 UNK 0.0230 30 H14 3.9735 2.3935 -0.0688 H 1 UNK 0.0230 31 H15 2.7390 2.6285 -1.2828 H 1 UNK 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 5 11 am 7 5 15 am 8 6 7 1 9 6 8 1 10 6 10 1 11 6 11 1 12 7 9 1 13 7 12 1 14 8 13 1 15 9 14 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBD00126 34 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8987 -2.8388 -1.5122 O.2 1 UNK -0.2131 2 N 0.2499 1.0086 -0.0601 N.ar 1 UNK -0.1493 3 N1 -0.8543 -1.7140 -0.6317 N.ar 1 UNK -0.1625 4 N2 -1.9407 1.5809 0.6821 N.ar 1 UNK -0.1892 5 N3 2.4581 0.8732 0.8178 N.ar 1 UNK -0.1941 6 C 0.4841 2.4797 -0.2277 C.3 1 UNK 0.1653 7 C1 0.0329 3.1698 -1.4598 C.3 1 UNK 0.0160 8 C2 1.4961 2.9676 -1.1953 C.3 1 UNK 0.0160 9 C3 -1.0920 0.6195 0.2036 C.ar 1 UNK 0.3796 10 C4 1.4004 0.2312 0.2331 C.ar 1 UNK 0.3241 11 C5 -1.5749 -0.6623 -0.0503 C.ar 1 UNK 0.3048 12 C6 1.4913 -1.1263 -0.0588 C.ar 1 UNK 0.1814 13 C7 -2.9368 -0.9290 0.1845 C.ar 1 UNK 0.0308 14 C8 0.4919 -1.9168 -0.8002 C.ar 1 UNK 0.4290 15 C9 2.6679 -1.8164 0.2925 C.ar 1 UNK -0.0352 16 C10 -3.7829 0.0460 0.6852 C.ar 1 UNK -0.0340 17 C11 -3.2361 1.2833 0.9172 C.ar 1 UNK 0.0348 18 C12 3.5707 0.1814 1.1425 C.ar 1 UNK 0.0341 19 C13 -3.5465 -2.2750 -0.0711 C.3 1 UNK -0.0331 20 C14 3.7222 -1.1625 0.9086 C.ar 1 UNK -0.0423 21 H -1.4174 -2.4407 -0.9839 H 1 UNK 0.4571 22 H1 0.3147 2.6223 0.8191 H 1 UNK 0.1069 23 H2 -0.3922 4.1499 -1.4002 H 1 UNK 0.0332 24 H3 -0.6332 2.9314 -2.2625 H 1 UNK 0.0332 25 H4 2.0558 2.2703 -1.7830 H 1 UNK 0.0332 26 H5 2.3527 3.6064 -1.1402 H 1 UNK 0.0332 27 H6 2.7457 -2.8249 0.0877 H 1 UNK 0.0630 28 H7 -4.7784 -0.1486 0.8751 H 1 UNK 0.0637 29 H8 -3.8478 2.0255 1.2913 H 1 UNK 0.0832 30 H9 4.3489 0.6901 1.5905 H 1 UNK 0.0832 31 H10 -2.7991 -2.9382 -0.4538 H 1 UNK 0.0280 32 H11 -4.3373 -2.1785 -0.7854 H 1 UNK 0.0280 33 H12 -3.9381 -2.6687 0.8435 H 1 UNK 0.0280 34 H13 4.5829 -1.6633 1.1796 H 1 UNK 0.0633 @BOND 1 1 14 2 2 2 6 1 3 2 9 ar 4 2 10 ar 5 3 11 ar 6 3 14 ar 7 4 9 ar 8 4 17 ar 9 5 10 ar 10 5 18 ar 11 6 7 1 12 6 8 1 13 7 8 1 14 9 11 ar 15 10 12 ar 16 11 13 ar 17 12 14 ar 18 12 15 ar 19 13 16 ar 20 13 19 1 21 15 20 ar 22 16 17 ar 23 18 20 ar 24 3 21 1 25 6 22 1 26 7 23 1 27 7 24 1 28 8 25 1 29 8 26 1 30 15 27 1 31 16 28 1 32 17 29 1 33 18 30 1 34 19 31 1 35 19 32 1 36 19 33 1 37 20 34 1 @MOLECULE FDBD00127 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6805 -2.6040 -1.8562 Cl 1 UNK -0.0828 2 Cl1 -3.1885 0.9690 2.2854 Cl 1 UNK -0.0831 3 Cl2 7.0696 -1.2088 0.9261 Cl 1 UNK -0.0835 4 Cl3 -7.4627 -0.2493 -0.7509 Cl 1 UNK -0.0835 5 O -0.9196 -0.6715 0.0493 O.2 1 UNK -0.3886 6 N 0.8126 2.0233 -0.8993 N.4 1 UNK -0.1818 7 N1 0.3920 -0.9761 0.4264 N.2 1 UNK -0.0822 8 N2 1.4295 4.0639 -0.3556 N.4 1 UNK -0.3096 9 C 0.9069 0.6506 -1.4010 C.3 1 UNK 0.1975 10 C1 1.2921 -0.3459 -0.2951 C.2 1 UNK 0.1531 11 C2 2.7042 -0.5847 -0.0222 C.3 1 UNK 0.0240 12 C3 3.4238 -1.5846 -0.6766 C.3 1 UNK 0.0515 13 C4 3.3344 0.2216 0.9257 C.3 1 UNK -0.0498 14 C5 -0.3035 2.6037 -0.4003 C.3 1 UNK 0.1890 15 C6 -3.2171 -1.0884 0.4992 C.3 1 UNK 0.0106 16 C7 -1.8018 -1.4011 0.8874 C.3 1 UNK 0.1443 17 C8 1.8289 2.9175 -0.8598 C.3 1 UNK 0.2457 18 C9 4.7735 -1.7781 -0.3829 C.3 1 UNK -0.0244 19 C10 4.6841 0.0280 1.2192 C.3 1 UNK -0.0427 20 C11 0.1012 3.8748 -0.0666 C.3 1 UNK 0.0703 21 C12 5.4037 -0.9719 0.5650 C.3 1 UNK 0.0424 22 C13 -3.9141 -0.0351 1.0836 C.3 1 UNK 0.0488 23 C14 -3.8230 -1.8842 -0.4689 C.3 1 UNK -0.0525 24 C15 -5.2287 0.2249 0.6967 C.3 1 UNK -0.0247 25 C16 -5.1376 -1.6241 -0.8556 C.3 1 UNK -0.0429 26 C17 -5.8406 -0.5696 -0.2728 C.3 1 UNK 0.0424 27 H 1.9649 4.8782 -0.2161 H 1 UNK 0.1705 28 H1 1.6492 0.6151 -2.1708 H 1 UNK 0.1103 29 H2 -0.0555 0.3705 -1.7754 H 1 UNK 0.1103 30 H3 2.8020 0.9613 1.4098 H 1 UNK 0.0625 31 H4 -1.2422 2.1880 -0.2946 H 1 UNK 0.1392 32 H5 -1.6399 -1.1221 1.9076 H 1 UNK 0.0775 33 H6 -1.6204 -2.4498 0.7764 H 1 UNK 0.0775 34 H7 2.7898 2.7244 -1.1828 H 1 UNK 0.1598 35 H8 5.3060 -2.5178 -0.8670 H 1 UNK 0.0647 36 H9 5.1504 0.6246 1.9204 H 1 UNK 0.0632 37 H10 -0.5137 4.5929 0.3472 H 1 UNK 0.0869 38 H11 -3.3014 -2.6639 -0.8990 H 1 UNK 0.0622 39 H12 -5.7487 1.0052 1.1278 H 1 UNK 0.0647 40 H13 -5.5903 -2.2119 -1.5730 H 1 UNK 0.0632 @BOND 1 1 12 1 2 2 22 1 3 3 21 1 4 4 26 1 5 5 7 1 6 5 16 1 7 6 9 1 8 6 14 1 9 6 17 1 10 7 10 2 11 8 17 1 12 8 20 1 13 9 10 1 14 10 11 1 15 11 12 1 16 11 13 1 17 12 18 1 18 13 19 1 19 14 20 1 20 15 16 1 21 15 22 1 22 15 23 1 23 18 21 1 24 19 21 1 25 22 24 1 26 23 25 1 27 24 26 1 28 25 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 23 38 1 41 24 39 1 42 25 40 1 @MOLECULE FDBD00128 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4875 2.7517 1.0232 Cl 1 UNK -0.1211 2 O 3.0845 0.2946 1.8066 O.3 1 UNK -0.3802 3 O1 -0.2415 -2.3584 -1.2392 O.3 1 UNK -0.3914 4 O2 5.2903 0.0199 -0.5409 O.2 1 UNK -0.2919 5 O3 5.6989 -2.2911 0.9058 O.3 1 UNK -0.3874 6 O4 -6.2465 -0.1373 1.5880 O.2 1 UNK -0.2879 7 C 1.8192 -0.2556 -0.2569 C.3 1 UNK 0.0094 8 C1 0.8949 0.9718 -0.0991 C.3 1 UNK -0.0276 9 C2 -0.5102 0.7742 -0.6979 C.3 1 UNK -0.0148 10 C3 -1.2060 -0.4521 -0.0004 C.3 1 UNK 0.0020 11 C4 3.1165 0.3218 0.3847 C.3 1 UNK 0.1340 12 C5 1.7477 2.1351 -0.6050 C.3 1 UNK -0.0437 13 C6 1.1556 -1.4242 0.5005 C.3 1 UNK -0.0178 14 C7 3.1975 1.7683 -0.1900 C.3 1 UNK -0.0071 15 C8 -0.2846 -1.7165 0.0272 C.3 1 UNK 0.0600 16 C9 -2.6773 -0.6904 -0.5378 C.3 1 UNK 0.0132 17 C10 -1.3760 2.0597 -0.6349 C.3 1 UNK 0.0411 18 C11 2.0874 -0.6399 -1.7383 C.3 1 UNK -0.0562 19 C12 -2.7880 1.8091 -1.1665 C.3 1 UNK -0.0139 20 C13 -3.4312 0.6408 -0.4585 C.2 1 UNK -0.0546 21 C14 4.3534 -0.4700 0.0881 C.2 1 UNK 0.1904 22 C15 3.8004 2.8031 0.7557 C.3 1 UNK -0.0594 23 C16 -2.7434 -1.1803 -2.0030 C.3 1 UNK -0.0520 24 C17 -3.3648 -1.7614 0.2974 C.2 1 UNK -0.0701 25 C18 -4.5742 0.8122 0.2244 C.2 1 UNK -0.0148 26 C19 4.3783 -1.8932 0.6037 C.3 1 UNK 0.1052 27 C20 -4.4997 -1.5961 0.9838 C.2 1 UNK -0.0180 28 C21 -5.1938 -0.2958 0.9793 C.2 1 UNK 0.1787 29 H 2.3100 0.7860 2.1220 H 1 UNK 0.2108 30 H1 -1.1453 -2.5432 -1.5389 H 1 UNK 0.2098 31 H2 5.6945 -3.2039 1.2340 H 1 UNK 0.2100 32 H3 0.5957 1.1703 0.9088 H 1 UNK 0.0310 33 H4 -0.4048 0.5620 -1.7413 H 1 UNK 0.0322 34 H5 -1.3445 -0.2105 1.0327 H 1 UNK 0.0340 35 H6 1.4444 3.0530 -0.1464 H 1 UNK 0.0272 36 H7 1.6523 2.2786 -1.6610 H 1 UNK 0.0272 37 H8 1.1286 -1.1823 1.5425 H 1 UNK 0.0297 38 H9 1.7380 -2.3005 0.3061 H 1 UNK 0.0297 39 H10 3.8757 1.7839 -1.0174 H 1 UNK 0.0330 40 H11 -0.7322 -2.3687 0.7478 H 1 UNK 0.0596 41 H12 -0.8764 2.7713 -1.2584 H 1 UNK 0.0471 42 H13 2.5470 0.1841 -2.2429 H 1 UNK 0.0236 43 H14 1.1615 -0.8801 -2.2177 H 1 UNK 0.0236 44 H15 2.7384 -1.4883 -1.7744 H 1 UNK 0.0236 45 H16 -2.7355 1.5980 -2.2142 H 1 UNK 0.0325 46 H17 -3.3796 2.6831 -0.9904 H 1 UNK 0.0325 47 H18 3.1966 2.8764 1.6360 H 1 UNK 0.0233 48 H19 3.8361 3.7545 0.2674 H 1 UNK 0.0233 49 H20 4.7913 2.5040 1.0268 H 1 UNK 0.0233 50 H21 -2.2719 -0.4621 -2.6408 H 1 UNK 0.0241 51 H22 -3.7663 -1.2984 -2.2938 H 1 UNK 0.0241 52 H23 -2.2377 -2.1194 -2.0882 H 1 UNK 0.0241 53 H24 -2.9182 -2.6909 0.3369 H 1 UNK 0.0582 54 H25 -5.0298 1.7382 0.2218 H 1 UNK 0.0655 55 H26 3.7810 -1.9566 1.4892 H 1 UNK 0.0637 56 H27 3.9885 -2.5406 -0.1538 H 1 UNK 0.0637 57 H28 -4.8929 -2.3847 1.5209 H 1 UNK 0.0653 @BOND 1 1 17 1 2 2 11 1 3 3 15 1 4 4 21 2 5 5 26 1 6 6 28 2 7 7 8 1 8 7 11 1 9 7 13 1 10 7 18 1 11 8 9 1 12 8 12 1 13 9 10 1 14 9 17 1 15 10 15 1 16 10 16 1 17 11 14 1 18 11 21 1 19 12 14 1 20 13 15 1 21 14 22 1 22 16 20 1 23 16 23 1 24 16 24 1 25 17 19 1 26 19 20 1 27 20 25 2 28 21 26 1 29 24 27 2 30 25 28 1 31 27 28 1 32 2 29 1 33 3 30 1 34 5 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 @MOLECULE FDBD00129 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6378 -0.2416 -1.9532 O.2 1 UNK -0.2742 2 O1 0.9371 0.7971 1.8338 O.2 1 UNK -0.2742 3 O2 0.3367 -3.5601 0.5259 O.2 1 UNK -0.2520 4 N -0.5687 -1.8913 -0.7706 N.am 1 UNK -0.2390 5 N1 0.7169 -1.3724 1.1215 N.am 1 UNK -0.2390 6 C 0.1112 0.4395 -0.4179 C.3 1 UNK 0.1270 7 C1 -0.6099 1.7900 -0.2980 C.3 1 UNK -0.0279 8 C2 -1.9470 1.6944 0.4462 C.3 1 UNK -0.0453 9 C3 1.3554 0.6047 -1.3089 C.3 1 UNK -0.0125 10 C4 -0.8029 -0.5670 -1.1094 C.2 1 UNK 0.2357 11 C5 0.6023 0.0000 0.9578 C.2 1 UNK 0.2357 12 C6 -2.9191 0.7161 -0.2147 C.3 1 UNK -0.0626 13 C7 -1.6925 1.2711 1.8949 C.3 1 UNK -0.0626 14 C8 2.3450 1.5222 -0.6714 C.2 1 UNK -0.0897 15 C9 0.1868 -2.3584 0.2981 C.2 1 UNK 0.3122 16 C10 3.5864 1.1555 -0.3339 C.2 1 UNK -0.1026 17 H -0.9816 -2.5729 -1.3487 H 1 UNK 0.1591 18 H1 1.2281 -1.6809 1.9042 H 1 UNK 0.1591 19 H2 -0.7944 2.1660 -1.2826 H 1 UNK 0.0282 20 H3 0.0239 2.4408 0.2674 H 1 UNK 0.0282 21 H4 -2.4032 2.6617 0.4134 H 1 UNK 0.0296 22 H5 1.0591 1.0100 -2.2538 H 1 UNK 0.0322 23 H6 1.8121 -0.3538 -1.4419 H 1 UNK 0.0322 24 H7 -2.4985 -0.2677 -0.2023 H 1 UNK 0.0232 25 H8 -3.0944 1.0164 -1.2266 H 1 UNK 0.0232 26 H9 -3.8445 0.7152 0.3225 H 1 UNK 0.0232 27 H10 -1.2367 0.3031 1.9088 H 1 UNK 0.0232 28 H11 -2.6215 1.2355 2.4245 H 1 UNK 0.0232 29 H12 -1.0413 1.9787 2.3641 H 1 UNK 0.0232 30 H13 2.0553 2.4941 -0.4802 H 1 UNK 0.0567 31 H14 3.9059 0.1905 -0.5122 H 1 UNK 0.0532 32 H15 4.2246 1.8376 0.1048 H 1 UNK 0.0532 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 5 11 am 7 5 15 am 8 6 7 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 8 1 13 8 12 1 14 8 13 1 15 9 14 1 16 14 16 2 17 4 17 1 18 5 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 16 31 1 32 16 32 1 @MOLECULE FDBD00130 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.6330 3.3744 0.3086 Cl 1 UNK -0.0408 2 O -1.7996 0.0059 -0.9620 O.3 1 UNK -0.3114 3 O1 -4.3416 -1.3596 0.1353 O.3 1 UNK -0.3888 4 O2 -2.1398 2.7706 -0.7255 O.3 1 UNK -0.3924 5 N 0.0048 -1.3461 -0.2243 N.ar 1 UNK -0.1358 6 N1 2.0188 -2.3091 -0.1868 N.ar 1 UNK -0.2989 7 N2 0.6561 0.9811 0.0280 N.ar 1 UNK -0.1537 8 N3 3.0795 1.2132 0.1989 N.ar 1 UNK -0.2004 9 N4 4.5592 -0.6652 0.1181 N.pl3 1 UNK -0.3412 10 C -1.4462 -1.2216 -0.3011 C.3 1 UNK 0.2717 11 C1 -3.4150 -0.4529 0.7289 C.3 1 UNK 0.0923 12 C2 -2.1460 -1.2088 1.0502 C.3 1 UNK 0.0658 13 C3 -2.9596 0.5656 -0.3108 C.3 1 UNK 0.1144 14 C4 -2.5562 1.8965 0.3088 C.3 1 UNK 0.0731 15 C5 0.9108 -0.3318 -0.0760 C.ar 1 UNK 0.3381 16 C6 0.7219 -2.5141 -0.2854 C.ar 1 UNK 0.2498 17 C7 2.1511 -0.9496 -0.0555 C.ar 1 UNK 0.1770 18 C8 3.2622 -0.1247 0.0880 C.ar 1 UNK 0.1514 19 C9 1.8066 1.6761 0.1625 C.ar 1 UNK 0.2299 20 H -4.6303 -2.0067 0.7977 H 1 UNK 0.2099 21 H1 -1.8798 3.6233 -0.3431 H 1 UNK 0.2095 22 H2 2.7361 -2.9832 -0.2036 H 1 UNK 0.1712 23 H3 5.3377 -0.0713 0.2201 H 1 UNK 0.1438 24 H4 4.6892 -1.6377 0.0372 H 1 UNK 0.1438 25 H5 -1.7693 -2.0887 -0.8383 H 1 UNK 0.1416 26 H6 -3.8838 -0.0034 1.5792 H 1 UNK 0.0623 27 H7 -1.5628 -0.6971 1.7870 H 1 UNK 0.0383 28 H8 -2.3120 -2.1817 1.4634 H 1 UNK 0.0383 29 H9 -3.7706 0.7567 -0.9821 H 1 UNK 0.0647 30 H10 -3.3916 2.3214 0.8250 H 1 UNK 0.0584 31 H11 -1.7571 1.7477 1.0046 H 1 UNK 0.0584 32 H12 0.2938 -3.4466 -0.3960 H 1 UNK 0.1600 @BOND 1 1 19 1 2 2 10 1 3 2 13 1 4 3 11 1 5 4 14 1 6 5 10 1 7 5 15 ar 8 5 16 ar 9 6 16 ar 10 6 17 ar 11 7 15 ar 12 7 19 ar 13 8 18 ar 14 8 19 ar 15 9 18 1 16 10 12 1 17 11 12 1 18 11 13 1 19 13 14 1 20 15 17 ar 21 17 18 ar 22 3 20 1 23 4 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 16 32 1 @MOLECULE FDBD00131 66 68 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4972 2.5115 -1.1596 O.3 1 UNK -0.3831 2 O1 -4.8161 -0.0367 -0.2796 O.3 1 UNK -0.4855 3 O2 3.6118 2.2189 -0.5905 O.2 1 UNK -0.2696 4 O3 -2.8289 -1.5111 -1.5539 O.3 1 UNK -0.4915 5 N -1.9315 1.9966 -0.2847 N.4 1 UNK 0.2446 6 N1 0.8472 2.4012 0.4040 N.4 1 UNK 0.2492 7 N2 3.5354 0.3562 0.8366 N.am 1 UNK -0.2807 8 C -0.8541 1.3891 -1.0756 C.3 1 UNK 0.0096 9 C1 -1.4728 3.2489 0.3288 C.3 1 UNK 0.0096 10 C2 0.3887 1.1496 -0.2115 C.3 1 UNK 0.0099 11 C3 -0.2306 3.0091 1.1940 C.3 1 UNK 0.0099 12 C4 -3.1154 2.2261 -1.1102 C.3 1 UNK -0.0016 13 C5 2.0301 2.1703 1.2308 C.3 1 UNK 0.0467 14 C6 -4.3914 2.3266 -0.2710 C.3 1 UNK 0.1285 15 C7 -4.6542 1.0866 0.5808 C.3 1 UNK 0.1206 16 C8 3.1479 1.6100 0.3683 C.2 1 UNK 0.2624 17 C9 4.5402 -0.4896 0.3094 C.ar 1 UNK 0.0394 18 C10 -4.4223 -1.2516 0.2141 C.ar 1 UNK 0.1620 19 C11 5.8614 -0.0472 0.2448 C.ar 1 UNK -0.0290 20 C12 4.2093 -1.7665 -0.1449 C.ar 1 UNK -0.0290 21 C13 6.8517 -0.8814 -0.2739 C.ar 1 UNK -0.0571 22 C14 5.1997 -2.6006 -0.6635 C.ar 1 UNK -0.0571 23 C15 -3.4266 -1.9887 -0.4270 C.ar 1 UNK 0.1615 24 C16 6.2472 1.3151 0.7234 C.3 1 UNK -0.0379 25 C17 2.8031 -2.2694 -0.0883 C.3 1 UNK -0.0379 26 C18 -5.0261 -1.7512 1.3681 C.ar 1 UNK -0.0163 27 C19 6.5208 -2.1581 -0.7281 C.ar 1 UNK -0.0611 28 C20 -3.0347 -3.2253 0.0861 C.ar 1 UNK -0.0163 29 C21 -4.6340 -2.9877 1.8811 C.ar 1 UNK -0.0581 30 C22 -3.6385 -3.7247 1.2401 C.ar 1 UNK -0.0581 31 C23 -1.8204 -2.3261 -2.1480 C.3 1 UNK 0.0790 32 H -5.3437 3.2969 -1.7077 H 1 UNK 0.2102 33 H1 -2.1881 1.3488 0.4602 H 1 UNK 0.2039 34 H2 1.1049 3.0495 -0.3401 H 1 UNK 0.2043 35 H3 3.0540 0.0193 1.6265 H 1 UNK 0.1550 36 H4 -0.5992 2.0442 -1.8823 H 1 UNK 0.0868 37 H5 -1.1953 0.4478 -1.4529 H 1 UNK 0.0868 38 H6 -2.2551 3.6465 0.9410 H 1 UNK 0.0868 39 H7 -1.2206 3.9391 -0.4489 H 1 UNK 0.0868 40 H8 0.1495 0.4471 0.5593 H 1 UNK 0.0868 41 H9 1.1705 0.7684 -0.8347 H 1 UNK 0.0868 42 H10 0.1082 3.9445 1.5878 H 1 UNK 0.0868 43 H11 -0.4907 2.3418 1.9890 H 1 UNK 0.0868 44 H12 -3.2185 1.4138 -1.7990 H 1 UNK 0.0841 45 H13 -2.9843 3.1558 -1.6233 H 1 UNK 0.0841 46 H14 1.7930 1.4717 2.0058 H 1 UNK 0.0913 47 H15 2.3457 3.0942 1.6685 H 1 UNK 0.0913 48 H16 -4.2689 3.1496 0.4017 H 1 UNK 0.0681 49 H17 -3.8263 0.9198 1.2377 H 1 UNK 0.0725 50 H18 -5.5401 1.2279 1.1641 H 1 UNK 0.0725 51 H19 7.8292 -0.5540 -0.3216 H 1 UNK 0.0621 52 H20 4.9549 -3.5452 -0.9994 H 1 UNK 0.0621 53 H21 5.3795 1.8239 1.0883 H 1 UNK 0.0278 54 H22 6.6722 1.8705 -0.0864 H 1 UNK 0.0278 55 H23 6.9661 1.2261 1.5109 H 1 UNK 0.0278 56 H24 2.1712 -1.5151 0.3321 H 1 UNK 0.0278 57 H25 2.7629 -3.1484 0.5206 H 1 UNK 0.0278 58 H26 2.4684 -2.5048 -1.0770 H 1 UNK 0.0278 59 H27 -5.7629 -1.2060 1.8423 H 1 UNK 0.0655 60 H28 7.2535 -2.7752 -1.1119 H 1 UNK 0.0618 61 H29 -2.2980 -3.7707 -0.3881 H 1 UNK 0.0655 62 H30 -5.0806 -3.3571 2.7350 H 1 UNK 0.0619 63 H31 -3.3486 -4.6396 1.6196 H 1 UNK 0.0619 64 H32 -1.4352 -1.8386 -3.0191 H 1 UNK 0.0660 65 H33 -2.2416 -3.2701 -2.4244 H 1 UNK 0.0660 66 H34 -1.0277 -2.4810 -1.4462 H 1 UNK 0.0660 @BOND 1 1 14 1 2 2 15 1 3 2 18 1 4 3 16 2 5 4 23 1 6 4 31 1 7 5 8 1 8 5 9 1 9 5 12 1 10 6 10 1 11 6 11 1 12 6 13 1 13 7 16 am 14 7 17 1 15 8 10 1 16 9 11 1 17 12 14 1 18 13 16 1 19 14 15 1 20 17 19 ar 21 17 20 ar 22 18 23 ar 23 18 26 ar 24 19 21 ar 25 19 24 1 26 20 22 ar 27 20 25 1 28 21 27 ar 29 22 27 ar 30 23 28 ar 31 26 29 ar 32 28 30 ar 33 29 30 ar 34 1 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 15 49 1 52 15 50 1 53 21 51 1 54 22 52 1 55 24 53 1 56 24 54 1 57 24 55 1 58 25 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 27 60 1 63 28 61 1 64 29 62 1 65 30 63 1 66 31 64 1 67 31 65 1 68 31 66 1 @MOLECULE FDBD00132 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3114 -2.0941 -0.1392 O.3 1 UNK -0.5061 2 O1 1.9128 1.9352 -0.5015 O.co2 1 UNK -0.5445 3 O2 2.8286 0.1158 0.5070 O.co2 1 UNK -0.5445 4 N -2.9941 1.4185 0.1268 N.pl3 1 UNK -0.3579 5 C 0.4866 0.1530 0.0197 C.ar 1 UNK 0.0405 6 C1 -1.8993 0.5319 0.0587 C.ar 1 UNK 0.0254 7 C2 -0.5965 1.0297 0.0852 C.ar 1 UNK -0.0287 8 C3 0.2667 -1.2214 -0.0722 C.ar 1 UNK 0.1258 9 C4 -2.1192 -0.8423 -0.0332 C.ar 1 UNK -0.0376 10 C5 -1.0362 -1.7190 -0.0986 C.ar 1 UNK -0.0178 11 C6 1.8391 0.6926 0.0473 C.2 1 UNK 0.0752 12 H 2.1916 -1.7733 -0.1224 H 1 UNK 0.2922 13 H1 -2.8387 2.3885 0.1917 H 1 UNK 0.1423 14 H2 -3.9137 1.0674 0.1095 H 1 UNK 0.1423 15 H3 -0.4339 2.0465 0.1533 H 1 UNK 0.0643 16 H4 -3.0831 -1.2105 -0.0528 H 1 UNK 0.0637 17 H5 -1.1989 -2.7358 -0.1665 H 1 UNK 0.0655 @BOND 1 1 8 1 2 2 11 ar 3 3 11 ar 4 4 6 1 5 5 7 ar 6 5 8 ar 7 5 11 1 8 6 7 ar 9 6 9 ar 10 8 10 ar 11 9 10 ar 12 1 12 1 13 4 13 1 14 4 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBD00133 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.7850 -4.8909 -1.0754 C.3 1 UNK -0.0183 2 C1 6.1152 -5.3623 -0.1247 C.3 1 UNK 0.0701 3 C2 5.4037 -5.3505 1.2503 C.3 1 UNK 0.0169 4 C3 3.8817 -5.5847 1.1104 C.3 1 UNK -0.0183 5 N 3.2985 -4.5298 0.2659 N.4 1 UNK 0.2375 6 C4 5.2973 -4.5819 -1.1793 C.3 1 UNK 0.0169 7 C5 3.6155 -6.8794 0.3167 C.3 1 UNK -0.0045 8 C6 3.5466 -6.4124 -1.1520 C.3 1 UNK -0.0045 9 C7 7.0050 -7.5223 0.3455 C.3 1 UNK 0.1090 10 O 6.2940 -6.7075 -0.5983 O.3 1 UNK -0.3637 11 C8 8.4654 -7.1031 0.4868 C.ar 1 UNK -0.0145 12 C9 6.9315 -8.9835 -0.0825 C.ar 1 UNK -0.0145 13 C10 8.9977 -6.8721 1.7576 C.ar 1 UNK -0.0558 14 C11 10.3318 -6.4806 1.8945 C.ar 1 UNK -0.0614 15 C12 11.1332 -6.3216 0.7609 C.ar 1 UNK -0.0617 16 C13 10.6013 -6.5552 -0.5099 C.ar 1 UNK -0.0614 17 C14 9.2671 -6.9464 -0.6471 C.ar 1 UNK -0.0558 18 C15 6.5279 -9.9531 0.8388 C.ar 1 UNK -0.0558 19 C16 6.4574 -11.2946 0.4548 C.ar 1 UNK -0.0614 20 C17 6.7904 -11.6662 -0.8505 C.ar 1 UNK -0.0617 21 C18 7.1932 -10.6963 -1.7722 C.ar 1 UNK -0.0614 22 C19 7.2629 -9.3547 -1.3885 C.ar 1 UNK -0.0558 23 C20 3.6327 -3.1576 0.6865 C.3 1 UNK -0.0426 24 H 3.2973 -4.3544 -1.8623 H 1 UNK 0.0852 25 H1 7.0682 -4.8953 0.0115 H 1 UNK 0.0600 26 H2 5.5668 -4.4014 1.7167 H 1 UNK 0.0345 27 H3 5.8097 -6.1442 1.8420 H 1 UNK 0.0345 28 H4 3.4707 -5.6129 2.0979 H 1 UNK 0.0852 29 H5 2.2806 -4.4968 0.3215 H 1 UNK 0.2036 30 H6 5.4480 -3.5334 -1.0283 H 1 UNK 0.0345 31 H7 5.6327 -4.8821 -2.1500 H 1 UNK 0.0345 32 H8 2.6907 -7.3259 0.6172 H 1 UNK 0.0322 33 H9 4.3693 -7.6218 0.4768 H 1 UNK 0.0322 34 H10 4.3064 -6.8868 -1.7373 H 1 UNK 0.0322 35 H11 2.6153 -6.6589 -1.6177 H 1 UNK 0.0322 36 H12 6.5386 -7.3913 1.2995 H 1 UNK 0.0697 37 H13 8.4058 -6.9906 2.5947 H 1 UNK 0.0621 38 H14 10.7254 -6.3088 2.8329 H 1 UNK 0.0618 39 H15 12.1184 -6.0315 0.8623 H 1 UNK 0.0618 40 H16 11.1938 -6.4388 -1.3468 H 1 UNK 0.0618 41 H17 8.8738 -7.1196 -1.5854 H 1 UNK 0.0621 42 H18 6.2819 -9.6785 1.8027 H 1 UNK 0.0621 43 H19 6.1594 -12.0111 1.1351 H 1 UNK 0.0618 44 H20 6.7388 -12.6572 -1.1338 H 1 UNK 0.0618 45 H21 7.4391 -10.9709 -2.7361 H 1 UNK 0.0618 46 H22 7.5591 -8.6379 -2.0693 H 1 UNK 0.0621 47 H23 4.6952 -3.0312 0.6795 H 1 UNK 0.0778 48 H24 3.2597 -2.9866 1.6747 H 1 UNK 0.0778 49 H25 3.1859 -2.4586 0.0107 H 1 UNK 0.0778 @BOND 1 6 1 1 2 1 8 1 3 2 3 1 4 10 2 1 5 3 4 1 6 4 5 1 7 4 7 1 8 1 5 1 9 5 23 1 10 2 6 1 11 8 7 1 12 9 11 1 13 9 12 1 14 10 9 1 15 11 13 ar 16 12 18 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 11 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 12 ar 27 1 24 1 28 2 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 @MOLECULE FDBD00134 50 54 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.7598 -3.2474 0.7298 Cl 1 UNK -0.0832 2 S 6.9150 -1.2788 -0.2655 S.2 1 UNK 0.0138 3 O -8.1804 2.5521 -0.6990 O.2 1 UNK -0.2751 4 N 0.3209 -1.2915 -0.0968 N.4 1 UNK 0.2377 5 N1 3.1422 -0.8571 -0.1988 N.pl3 1 UNK -0.3040 6 N2 5.3471 -1.8078 -0.3286 N.ar 1 UNK -0.1944 7 N3 -7.2498 0.4283 -0.3103 N.am 1 UNK -0.2849 8 C 0.9204 -0.1382 0.5852 C.3 1 UNK -0.0157 9 C1 1.0751 -1.5964 -1.3190 C.3 1 UNK -0.0157 10 C2 2.3741 -0.4220 0.9717 C.3 1 UNK 0.0538 11 C3 2.5333 -1.9298 -0.9953 C.3 1 UNK 0.0538 12 C4 -1.0826 -1.0283 -0.4126 C.3 1 UNK -0.0277 13 C5 -1.8974 -0.8016 0.8613 C.3 1 UNK 0.0141 14 C6 4.5379 -0.7560 -0.1897 C.ar 1 UNK 0.1384 15 C7 -3.3518 -0.5510 0.5508 C.ar 1 UNK -0.0237 16 C8 5.1589 0.5296 -0.0247 C.ar 1 UNK 0.0307 17 C9 -5.0798 0.9989 0.0620 C.ar 1 UNK -0.0171 18 C10 -3.7478 0.7689 0.3458 C.ar 1 UNK -0.0516 19 C11 -5.9820 -0.0591 -0.0135 C.ar 1 UNK 0.0384 20 C12 -4.2622 -1.6140 0.4741 C.ar 1 UNK 0.0461 21 C13 -5.7948 2.2855 -0.2030 C.3 1 UNK 0.0512 22 C14 6.5482 0.3881 -0.0479 C.ar 1 UNK 0.0412 23 C15 -5.6069 -1.3720 0.1868 C.ar 1 UNK -0.0216 24 C16 -7.2361 1.8213 -0.4423 C.2 1 UNK 0.2216 25 C17 4.6179 1.8230 0.1453 C.ar 1 UNK -0.0502 26 C18 7.4150 1.4831 0.0915 C.ar 1 UNK -0.0459 27 C19 5.4727 2.9212 0.2848 C.ar 1 UNK -0.0610 28 C20 6.8527 2.7510 0.2579 C.ar 1 UNK -0.0606 29 H 0.3609 -2.0990 0.5251 H 1 UNK 0.2035 30 H1 -8.0519 -0.1330 -0.4140 H 1 UNK 0.1548 31 H2 0.3586 0.0753 1.4705 H 1 UNK 0.0830 32 H3 0.9028 0.6983 -0.0818 H 1 UNK 0.0830 33 H4 1.0464 -0.7468 -1.9689 H 1 UNK 0.0830 34 H5 0.6283 -2.4458 -1.7921 H 1 UNK 0.0830 35 H6 2.8130 0.4692 1.3692 H 1 UNK 0.0517 36 H7 2.3909 -1.2009 1.7051 H 1 UNK 0.0517 37 H8 2.5706 -2.8443 -0.4411 H 1 UNK 0.0517 38 H9 3.0765 -2.0310 -1.9116 H 1 UNK 0.0517 39 H10 -1.4856 -1.8668 -0.9412 H 1 UNK 0.0818 40 H11 -1.1370 -0.1449 -1.0139 H 1 UNK 0.0818 41 H12 -1.5018 0.0462 1.3806 H 1 UNK 0.0366 42 H13 -1.8302 -1.6833 1.4638 H 1 UNK 0.0366 43 H14 -3.0711 1.5459 0.4038 H 1 UNK 0.0624 44 H15 -5.3985 2.7772 -1.0668 H 1 UNK 0.0408 45 H16 -5.7021 2.9963 0.5914 H 1 UNK 0.0408 46 H17 -6.2912 -2.1421 0.1268 H 1 UNK 0.0651 47 H18 3.5949 1.9574 0.1665 H 1 UNK 0.0625 48 H19 8.4389 1.3552 0.0716 H 1 UNK 0.0629 49 H20 5.0760 3.8658 0.4087 H 1 UNK 0.0618 50 H21 7.4693 3.5720 0.3622 H 1 UNK 0.0618 @BOND 1 1 20 1 2 2 6 ar 3 2 22 ar 4 3 24 2 5 4 8 1 6 4 9 1 7 4 12 1 8 5 10 1 9 5 11 1 10 5 14 1 11 6 14 ar 12 7 19 1 13 7 24 am 14 8 10 1 15 9 11 1 16 12 13 1 17 13 15 1 18 14 16 ar 19 15 18 ar 20 15 20 ar 21 16 22 ar 22 16 25 ar 23 17 18 ar 24 17 19 ar 25 17 21 1 26 19 23 ar 27 20 23 ar 28 21 24 1 29 22 26 ar 30 25 27 ar 31 26 28 ar 32 27 28 ar 33 4 29 1 34 7 30 1 35 8 31 1 36 8 32 1 37 9 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 18 43 1 48 21 44 1 49 21 45 1 50 23 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 28 50 1 @MOLECULE FDBD00135 63 66 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5722 -1.0039 -1.2604 O.2 1 UNK -0.2750 2 O1 6.5430 0.9410 1.2188 O.3 1 UNK -0.3932 3 N 0.0890 2.4444 -0.0464 N.4 1 UNK 0.2390 4 N1 -5.3548 -0.0621 0.2320 N.4 1 UNK 0.2357 5 N2 3.9989 0.1571 0.1663 N.am 1 UNK -0.3096 6 C -1.0556 1.5448 -0.3647 C.3 1 UNK 0.0014 7 C1 -0.7707 0.0513 -0.0233 C.2 1 UNK -0.0216 8 C2 -2.3584 2.0967 0.3248 C.3 1 UNK 0.0025 9 C3 1.6413 0.5579 0.2859 C.3 1 UNK 0.0939 10 C4 1.3613 1.8513 -0.4833 C.3 1 UNK -0.0167 11 C5 -3.4606 1.1006 0.2579 C.3 1 UNK 0.0131 12 C6 -1.9138 -0.8886 -0.0489 C.3 1 UNK -0.0063 13 C7 -3.1604 -0.2666 0.0879 C.3 1 UNK 0.0166 14 C8 0.4639 -0.3674 0.3057 C.2 1 UNK -0.0625 15 C9 -4.3440 -0.9858 0.0766 C.3 1 UNK -0.0172 16 C10 -4.8287 1.2067 0.3454 C.3 1 UNK -0.0283 17 C11 -0.0613 3.7709 -0.6538 C.3 1 UNK -0.0425 18 C12 2.7681 -0.1827 -0.3683 C.2 1 UNK 0.2253 19 C13 -1.9064 -2.2806 -0.1994 C.3 1 UNK -0.0457 20 C14 -4.3542 -2.3736 -0.0713 C.3 1 UNK -0.0093 21 C15 -3.1076 -3.0041 -0.2089 C.3 1 UNK -0.0474 22 C16 5.2424 -0.4325 -0.2748 C.3 1 UNK 0.0460 23 C17 -6.7689 -0.3653 0.2780 C.3 1 UNK -0.0428 24 C18 5.5635 -1.6996 0.5286 C.3 1 UNK -0.0352 25 C19 6.3734 0.5886 -0.1497 C.3 1 UNK 0.0625 26 C20 6.8281 -2.3984 0.0455 C.3 1 UNK -0.0635 27 H 7.2604 1.5889 1.2993 H 1 UNK 0.2095 28 H1 0.0946 2.5569 0.9674 H 1 UNK 0.2037 29 H2 -6.3329 -0.3513 0.2227 H 1 UNK 0.2033 30 H3 4.0286 0.8330 0.8815 H 1 UNK 0.1491 31 H4 -1.2055 1.5498 -1.4241 H 1 UNK 0.0901 32 H5 -2.6655 2.9922 -0.1739 H 1 UNK 0.0328 33 H6 -2.1411 2.2956 1.3535 H 1 UNK 0.0328 34 H7 1.8767 0.8472 1.2888 H 1 UNK 0.0490 35 H8 2.1543 2.5468 -0.3034 H 1 UNK 0.0825 36 H9 1.2981 1.6264 -1.5275 H 1 UNK 0.0825 37 H10 -3.2674 2.1515 0.3143 H 1 UNK 0.0359 38 H11 -1.0607 -1.5319 -0.1058 H 1 UNK 0.0352 39 H12 -2.0947 -0.3028 -0.0005 H 1 UNK 0.0366 40 H13 0.6039 -1.3526 0.5791 H 1 UNK 0.0583 41 H14 -4.8816 -1.9082 0.0059 H 1 UNK 0.0854 42 H15 -5.1018 1.6316 1.2887 H 1 UNK 0.0817 43 H16 -5.2061 1.8399 -0.4301 H 1 UNK 0.0817 44 H17 -0.0697 3.6763 -1.7196 H 1 UNK 0.0778 45 H18 0.7568 4.3936 -0.3575 H 1 UNK 0.0778 46 H19 -0.9806 4.2105 -0.3275 H 1 UNK 0.0778 47 H20 -1.3196 -2.6723 0.6050 H 1 UNK 0.0271 48 H21 -1.5400 -2.4118 -1.1961 H 1 UNK 0.0271 49 H22 -4.9306 -2.6021 -0.9433 H 1 UNK 0.0320 50 H23 -4.7590 -2.7501 0.8448 H 1 UNK 0.0320 51 H24 -3.0387 -3.7105 0.5918 H 1 UNK 0.0267 52 H25 -3.1465 -3.3640 -1.2158 H 1 UNK 0.0267 53 H26 5.1425 -0.7145 -1.3021 H 1 UNK 0.0521 54 H27 -7.2892 0.4329 0.7650 H 1 UNK 0.0778 55 H28 -6.9213 -1.2743 0.8215 H 1 UNK 0.0778 56 H29 -7.1420 -0.4787 -0.7184 H 1 UNK 0.0778 57 H30 4.7417 -2.3790 0.4390 H 1 UNK 0.0281 58 H31 5.7253 -1.4053 1.5445 H 1 UNK 0.0281 59 H32 7.2812 0.1635 -0.5240 H 1 UNK 0.0575 60 H33 6.1298 1.4629 -0.7163 H 1 UNK 0.0575 61 H34 6.6992 -2.7066 -0.9710 H 1 UNK 0.0230 62 H35 7.0175 -3.2559 0.6569 H 1 UNK 0.0230 63 H36 7.6558 -1.7236 0.1114 H 1 UNK 0.0230 @BOND 1 1 18 2 2 2 25 1 3 3 6 1 4 3 10 1 5 3 17 1 6 4 15 1 7 4 16 1 8 4 23 1 9 5 18 am 10 5 22 1 11 6 7 1 12 6 8 1 13 7 12 1 14 7 14 2 15 8 11 1 16 9 10 1 17 9 14 1 18 9 18 1 19 11 13 1 20 11 16 1 21 12 13 1 22 12 19 1 23 13 15 1 24 15 20 1 25 19 21 1 26 20 21 1 27 22 24 1 28 22 25 1 29 24 26 1 30 2 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 17 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 23 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 26 61 1 65 26 62 1 66 26 63 1 @MOLECULE FDBD00136 81 84 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6269 1.7846 0.3434 O.2 1 UNK -0.2746 2 O1 -2.6187 -2.0275 -2.3778 O.2 1 UNK -0.2522 3 N 1.3871 2.4402 -0.2463 N.4 1 UNK 0.2410 4 N1 5.7494 -1.4082 1.3123 N.4 1 UNK 0.2296 5 N2 -2.7716 -0.1880 -0.9181 N.am 1 UNK -0.2255 6 N3 -1.8087 0.0050 -3.0786 N.am 1 UNK -0.2992 7 N4 -5.6805 -0.6148 2.3193 N.4 1 UNK 0.2309 8 C 1.6161 -0.0634 -0.3681 C.3 1 UNK 0.0063 9 C1 2.1288 1.2819 0.3113 C.3 1 UNK -0.0169 10 C2 0.1014 -0.2093 -0.1733 C.3 1 UNK -0.0288 11 C3 -0.6265 1.0399 -0.6610 C.3 1 UNK 0.0765 12 C4 3.6916 1.4546 0.1863 C.3 1 UNK -0.0013 13 C5 -0.0605 2.3016 -0.0103 C.3 1 UNK -0.0200 14 C6 2.4033 -1.2639 0.1300 C.3 1 UNK -0.0247 15 C7 3.7183 -1.0260 0.5490 C.3 1 UNK 0.0131 16 C8 4.3938 0.2088 0.6066 C.3 1 UNK 0.0124 17 C9 1.8371 3.7230 0.3023 C.3 1 UNK -0.0130 18 C10 -2.0926 0.9245 -0.3626 C.2 1 UNK 0.2312 19 C11 4.5627 -2.0287 0.9869 C.3 1 UNK -0.0190 20 C12 1.9856 -2.6010 0.1465 C.3 1 UNK -0.0491 21 C13 5.6578 -0.0506 1.0822 C.3 1 UNK -0.0299 22 C14 4.1489 -3.3593 1.0289 C.3 1 UNK -0.0094 23 C15 2.8401 -3.6218 0.5940 C.3 1 UNK -0.0477 24 C16 1.1329 4.8766 -0.3431 C.2 1 UNK -0.0465 25 C17 -3.9090 -0.6876 -0.1374 C.3 1 UNK 0.0286 26 C18 -2.4284 -0.8308 -2.1471 C.2 1 UNK 0.3085 27 C19 -3.5030 -1.1445 1.2625 C.3 1 UNK 0.0038 28 C20 0.3678 5.7514 0.3196 C.2 1 UNK -0.0977 29 C21 -4.6647 -1.6427 2.1271 C.3 1 UNK -0.0309 30 C22 -1.3546 -0.4768 -4.3632 C.3 1 UNK 0.0102 31 C23 -5.1112 0.5529 2.9946 C.3 1 UNK -0.0433 32 C24 -6.8104 -1.1432 3.0860 C.3 1 UNK -0.0433 33 C25 -1.6553 -1.9568 -4.5019 C.3 1 UNK -0.0495 34 H 1.5806 2.4396 -1.2478 H 1 UNK 0.2040 35 H1 6.5000 -1.7966 0.7412 H 1 UNK 0.2016 36 H2 5.9461 -1.5650 2.3008 H 1 UNK 0.2016 37 H3 -1.6768 0.9541 -2.8526 H 1 UNK 0.1502 38 H4 -6.0183 -0.3259 1.4012 H 1 UNK 0.2028 39 H5 1.7922 -0.0155 -1.4224 H 1 UNK 0.0358 40 H6 1.9276 1.2285 1.3609 H 1 UNK 0.0854 41 H7 -0.1070 -0.3542 0.8662 H 1 UNK 0.0279 42 H8 -0.2395 -1.0502 -0.7403 H 1 UNK 0.0279 43 H9 -0.4814 1.1183 -1.7182 H 1 UNK 0.0447 44 H10 4.0068 2.2637 0.8116 H 1 UNK 0.0324 45 H11 3.9348 1.6590 -0.8354 H 1 UNK 0.0324 46 H12 -0.5606 3.1551 -0.4181 H 1 UNK 0.0822 47 H13 -0.2186 2.2293 1.0455 H 1 UNK 0.0822 48 H14 1.3443 -1.3111 0.2753 H 1 UNK 0.0310 49 H15 2.7268 -0.9030 0.1659 H 1 UNK 0.0363 50 H16 4.5386 1.2637 0.5010 H 1 UNK 0.0359 51 H17 2.8895 3.8217 0.1360 H 1 UNK 0.0861 52 H18 1.6123 3.7367 1.3483 H 1 UNK 0.0861 53 H19 4.7782 -3.0504 1.2205 H 1 UNK 0.0853 54 H20 1.7178 -2.8481 -0.8595 H 1 UNK 0.0268 55 H21 1.2157 -2.5971 0.8895 H 1 UNK 0.0268 56 H22 6.3876 0.2463 0.3582 H 1 UNK 0.0817 57 H23 5.8379 0.4953 1.9847 H 1 UNK 0.0817 58 H24 4.2277 -3.6925 2.0426 H 1 UNK 0.0320 59 H25 4.7851 -3.8758 0.3409 H 1 UNK 0.0320 60 H26 2.9271 -4.3159 -0.2156 H 1 UNK 0.0267 61 H27 2.3615 -3.9350 1.4983 H 1 UNK 0.0267 62 H28 1.2447 5.0045 -1.3610 H 1 UNK 0.0619 63 H29 -4.3435 -1.5164 -0.6562 H 1 UNK 0.0472 64 H30 -4.6057 0.1170 -0.0271 H 1 UNK 0.0472 65 H31 -3.0429 -0.3187 1.7638 H 1 UNK 0.0332 66 H32 -2.8409 -1.9750 1.1326 H 1 UNK 0.0332 67 H33 0.2349 5.6526 1.3382 H 1 UNK 0.0534 68 H34 -0.0895 6.5250 -0.1878 H 1 UNK 0.0534 69 H35 -5.1141 -2.4877 1.6487 H 1 UNK 0.0815 70 H36 -4.2736 -1.9055 3.0878 H 1 UNK 0.0815 71 H37 -0.2993 -0.3209 -4.4465 H 1 UNK 0.0460 72 H38 -1.8643 0.0577 -5.1374 H 1 UNK 0.0460 73 H39 -4.7517 0.2661 3.9607 H 1 UNK 0.0777 74 H40 -5.8648 1.3047 3.1032 H 1 UNK 0.0777 75 H41 -4.3011 0.9412 2.4134 H 1 UNK 0.0777 76 H42 -6.4722 -1.4512 4.0533 H 1 UNK 0.0777 77 H43 -7.2297 -1.9821 2.5710 H 1 UNK 0.0777 78 H44 -7.5550 -0.3824 3.1940 H 1 UNK 0.0777 79 H45 -1.1483 -2.4976 -3.7303 H 1 UNK 0.0245 80 H46 -1.3199 -2.3008 -5.4580 H 1 UNK 0.0245 81 H47 -2.7098 -2.1162 -4.4153 H 1 UNK 0.0245 @BOND 1 1 18 2 2 2 26 2 3 3 9 1 4 3 13 1 5 3 17 1 6 4 19 1 7 4 21 1 8 5 18 am 9 5 25 1 10 5 26 am 11 6 26 am 12 6 30 1 13 7 29 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 10 1 18 8 14 1 19 9 12 1 20 10 11 1 21 11 13 1 22 11 18 1 23 12 16 1 24 14 15 1 25 14 20 1 26 15 16 1 27 15 19 1 28 16 21 1 29 17 24 1 30 19 22 1 31 20 23 1 32 22 23 1 33 24 28 2 34 25 27 1 35 27 29 1 36 30 33 1 37 3 34 1 38 4 35 1 39 4 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 19 53 1 57 20 54 1 58 20 55 1 59 21 56 1 60 21 57 1 61 22 58 1 62 22 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 28 68 1 72 29 69 1 73 29 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 32 77 1 81 32 78 1 82 33 79 1 83 33 80 1 84 33 81 1 @MOLECULE FDBD00137 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 I -2.6313 -3.0212 0.3530 I 1 UNK -0.0266 2 O 1.6065 -0.1760 -0.9977 O.3 1 UNK -0.3117 3 O1 3.8614 1.5505 0.1454 O.3 1 UNK -0.3888 4 O2 2.2565 -2.8769 -0.6283 O.3 1 UNK -0.3924 5 O3 -1.0880 2.8798 -0.3553 O.2 1 UNK -0.1526 6 O4 -4.3664 -0.2867 0.2110 O.2 1 UNK -0.2131 7 N -0.4267 0.6477 -0.1840 N.ar 1 UNK -0.0485 8 N1 -2.7084 1.2819 -0.0733 N.ar 1 UNK -0.0480 9 C 3.0541 0.5363 0.7395 C.3 1 UNK 0.0922 10 C1 0.9748 0.9182 -0.3182 C.3 1 UNK 0.2710 11 C2 1.6741 1.0841 1.0212 C.3 1 UNK 0.0654 12 C3 2.7860 -0.5705 -0.2707 C.3 1 UNK 0.1143 13 C4 2.5037 -1.9159 0.3853 C.3 1 UNK 0.0731 14 C5 -1.3777 1.6897 -0.2152 C.ar 1 UNK 0.6665 15 C6 -0.8344 -0.6708 -0.0206 C.ar 1 UNK 0.1992 16 C7 -2.1095 -1.0550 0.1154 C.ar 1 UNK 0.1897 17 C8 -3.1746 -0.0153 0.0923 C.ar 1 UNK 0.4332 18 H 4.0283 2.2522 0.7940 H 1 UNK 0.2099 19 H1 2.0755 -3.7380 -0.2202 H 1 UNK 0.2095 20 H2 -3.3890 1.9929 -0.0930 H 1 UNK 0.4575 21 H3 3.5666 0.1967 1.6152 H 1 UNK 0.0623 22 H4 1.0588 1.8349 -0.8636 H 1 UNK 0.1411 23 H5 1.7181 2.1136 1.3096 H 1 UNK 0.0382 24 H6 1.1748 0.5886 1.8274 H 1 UNK 0.0382 25 H7 3.6518 -0.6935 -0.8873 H 1 UNK 0.0647 26 H8 3.3498 -2.2167 0.9671 H 1 UNK 0.0584 27 H9 1.6502 -1.8357 1.0256 H 1 UNK 0.0584 28 H10 -0.1062 -1.4018 -0.0029 H 1 UNK 0.1388 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 9 1 5 4 13 1 6 5 14 2 7 6 17 2 8 7 10 1 9 7 14 ar 10 7 15 ar 11 8 14 ar 12 8 17 ar 13 9 11 1 14 9 12 1 15 10 11 1 16 12 13 1 17 15 16 ar 18 16 17 ar 19 3 18 1 20 4 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 15 28 1 @MOLECULE FDBD00138 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0023 1.6190 0.0001 S.O2 1 UNK 0.0251 2 O -0.0238 2.3500 -1.2592 O.2 1 UNK -0.1643 3 O1 0.0612 2.3490 1.2596 O.2 1 UNK -0.1643 4 N -4.8311 -1.8505 0.0040 N.pl3 1 UNK -0.3580 5 N1 4.8207 -1.8584 -0.0041 N.pl3 1 UNK -0.3580 6 C -1.4201 0.5999 0.0015 C.ar 1 UNK 0.0937 7 C1 1.4354 0.5819 -0.0014 C.ar 1 UNK 0.0937 8 C2 -1.9854 0.1926 1.2099 C.ar 1 UNK -0.0347 9 C3 1.9783 0.1896 -1.2099 C.ar 1 UNK -0.0347 10 C4 -1.9876 0.1932 -1.2060 C.ar 1 UNK -0.0347 11 C5 1.9805 0.1899 1.2060 C.ar 1 UNK -0.0347 12 C6 -3.1182 -0.6214 1.2108 C.ar 1 UNK -0.0392 13 C7 3.1098 -0.6263 -1.2109 C.ar 1 UNK -0.0392 14 C8 -3.1203 -0.6206 -1.2053 C.ar 1 UNK -0.0392 15 C9 3.1119 -0.6258 1.2052 C.ar 1 UNK -0.0392 16 C10 -3.6856 -1.0280 0.0032 C.ar 1 UNK 0.0246 17 C11 3.6766 -1.0339 -0.0034 C.ar 1 UNK 0.0246 18 H -5.2301 -2.1380 0.8569 H 1 UNK 0.1423 19 H1 -5.2318 -2.1372 -0.8483 H 1 UNK 0.1423 20 H2 5.2193 -2.1465 -0.8569 H 1 UNK 0.1423 21 H3 5.2208 -2.1459 0.8483 H 1 UNK 0.1423 22 H4 -1.5655 0.4935 2.1033 H 1 UNK 0.0637 23 H5 1.5529 0.4957 -2.0989 H 1 UNK 0.0637 24 H6 -1.5693 0.4945 -2.1000 H 1 UNK 0.0637 25 H7 1.5567 0.4962 2.0957 H 1 UNK 0.0637 26 H8 -3.5364 -0.9227 2.1048 H 1 UNK 0.0636 27 H9 3.5275 -0.9283 -2.1050 H 1 UNK 0.0636 28 H10 -3.5402 -0.9213 -2.0988 H 1 UNK 0.0636 29 H11 3.5312 -0.9274 2.0986 H 1 UNK 0.0636 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 7 1 5 4 16 1 6 5 17 1 7 6 8 ar 8 6 10 ar 9 7 9 ar 10 7 11 ar 11 8 12 ar 12 9 13 ar 13 10 14 ar 14 11 15 ar 15 12 16 ar 16 13 17 ar 17 14 16 ar 18 15 17 ar 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 @MOLECULE FDBD00139 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.8423 -1.6594 2.2730 Cl 1 UNK -0.0830 2 Cl1 7.4265 -4.9255 -0.0615 Cl 1 UNK -0.0835 3 O 3.0837 0.1460 0.5581 O.3 1 UNK -0.3309 4 O1 4.1567 0.6961 -1.4502 O.3 1 UNK -0.3373 5 O2 -0.1028 0.7486 -1.1273 O.3 1 UNK -0.4893 6 N -8.2561 -0.7522 0.2170 N.4 1 UNK 0.2392 7 N1 -5.4977 -0.1023 -0.1405 N.pl3 1 UNK -0.3198 8 N2 4.4571 2.6374 0.6464 N.ar 1 UNK -0.0902 9 N3 3.6076 2.9556 1.6348 N.ar 1 UNK -0.1508 10 N4 3.7602 4.6309 0.0848 N.ar 1 UNK -0.1769 11 C -7.8537 0.2611 -0.7663 C.3 1 UNK -0.0155 12 C1 -7.3447 -0.7214 1.3673 C.3 1 UNK -0.0155 13 C2 -6.4312 0.0038 -1.2689 C.3 1 UNK 0.0525 14 C3 -5.9046 -1.0103 0.9363 C.3 1 UNK 0.0525 15 C4 4.3670 0.2721 -0.0881 C.3 1 UNK 0.2623 16 C5 -9.6353 -0.5283 0.6489 C.3 1 UNK -0.0265 17 C6 2.1315 0.1513 -0.5076 C.3 1 UNK 0.1196 18 C7 2.7771 1.0552 -1.5254 C.3 1 UNK 0.0810 19 C8 5.1550 1.3581 0.6436 C.3 1 UNK 0.2332 20 C9 -4.1377 0.1133 -0.3898 C.ar 1 UNK 0.0302 21 C10 5.1240 -1.0472 -0.0529 C.ar 1 UNK 0.0360 22 C11 0.7857 0.6389 -0.0163 C.3 1 UNK 0.1179 23 C12 -10.0407 -1.5715 1.6865 C.3 1 UNK -0.0218 24 C13 -10.5605 -0.5726 -0.5630 C.3 1 UNK -0.0218 25 C14 -3.5999 -0.1963 -1.6389 C.ar 1 UNK -0.0372 26 C15 -3.3196 0.6364 0.6117 C.ar 1 UNK -0.0372 27 C16 -1.4258 0.5404 -0.8854 C.ar 1 UNK 0.1207 28 C17 4.9407 -1.9691 0.9778 C.ar 1 UNK 0.0508 29 C18 6.0187 -1.3250 -1.0863 C.ar 1 UNK -0.0505 30 C19 -2.2440 0.0172 -1.8867 C.ar 1 UNK -0.0182 31 C20 -1.9636 0.8498 0.3639 C.ar 1 UNK -0.0182 32 C21 5.6521 -3.1689 0.9750 C.ar 1 UNK -0.0246 33 C22 6.7302 -2.5247 -1.0889 C.ar 1 UNK -0.0429 34 C23 4.5421 3.6382 -0.2708 C.ar 1 UNK 0.2923 35 C24 6.5469 -3.4466 -0.0583 C.ar 1 UNK 0.0424 36 C25 3.2129 4.1705 1.2481 C.ar 1 UNK 0.1544 37 H -8.2049 -1.6729 -0.2189 H 1 UNK 0.2037 38 H1 3.3466 2.4351 2.4286 H 1 UNK 0.2377 39 H2 -7.8937 1.2276 -0.3090 H 1 UNK 0.0830 40 H3 -8.5234 0.2123 -1.5994 H 1 UNK 0.0830 41 H4 -7.6523 -1.4608 2.0769 H 1 UNK 0.0830 42 H5 -7.3799 0.2552 1.8031 H 1 UNK 0.0830 43 H6 -6.4147 -0.9093 -1.8265 H 1 UNK 0.0516 44 H7 -6.1309 0.8214 -1.8904 H 1 UNK 0.0516 45 H8 -5.2529 -0.8767 1.7744 H 1 UNK 0.0516 46 H9 -5.8461 -2.0174 0.5797 H 1 UNK 0.0516 47 H10 -9.7143 0.4361 1.1056 H 1 UNK 0.0846 48 H11 1.9160 -0.8116 -0.9215 H 1 UNK 0.0654 49 H12 2.3856 0.8724 -2.5043 H 1 UNK 0.0588 50 H13 2.6024 2.0937 -1.3358 H 1 UNK 0.0588 51 H14 5.3105 1.0482 1.6559 H 1 UNK 0.1114 52 H15 6.0842 1.4920 0.1302 H 1 UNK 0.1114 53 H16 0.3890 -0.0573 0.6929 H 1 UNK 0.0723 54 H17 0.8968 1.5939 0.4533 H 1 UNK 0.0723 55 H18 -9.9710 -2.5486 1.2560 H 1 UNK 0.0284 56 H19 -11.0478 -1.3906 1.9995 H 1 UNK 0.0284 57 H20 -9.3875 -1.5067 2.5315 H 1 UNK 0.0284 58 H21 -10.4912 -1.5329 -1.0297 H 1 UNK 0.0284 59 H22 -10.2706 0.1849 -1.2609 H 1 UNK 0.0284 60 H23 -11.5687 -0.4008 -0.2485 H 1 UNK 0.0284 61 H24 -4.2052 -0.5833 -2.3798 H 1 UNK 0.0637 62 H25 -3.7176 0.8655 1.5359 H 1 UNK 0.0637 63 H26 6.1542 -0.6430 -1.8489 H 1 UNK 0.0623 64 H27 -1.8461 -0.2119 -2.8109 H 1 UNK 0.0655 65 H28 -1.3583 1.2366 1.1048 H 1 UNK 0.0655 66 H29 5.5164 -3.8511 1.7374 H 1 UNK 0.0647 67 H30 7.3923 -2.7303 -1.8534 H 1 UNK 0.0632 68 H31 5.1317 3.6199 -1.1176 H 1 UNK 0.1643 69 H32 2.5366 4.7270 1.7939 H 1 UNK 0.1082 @BOND 1 1 28 1 2 2 35 1 3 3 15 1 4 3 17 1 5 4 15 1 6 4 18 1 7 5 22 1 8 5 27 1 9 6 11 1 10 6 12 1 11 6 16 1 12 7 13 1 13 7 14 1 14 7 20 1 15 8 9 ar 16 8 19 1 17 8 34 ar 18 9 36 ar 19 10 34 ar 20 10 36 ar 21 11 13 1 22 12 14 1 23 15 19 1 24 15 21 1 25 16 23 1 26 16 24 1 27 17 18 1 28 17 22 1 29 20 25 ar 30 20 26 ar 31 21 28 ar 32 21 29 ar 33 25 30 ar 34 26 31 ar 35 27 30 ar 36 27 31 ar 37 28 32 ar 38 29 33 ar 39 32 35 ar 40 33 35 ar 41 6 37 1 42 9 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 16 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 22 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 24 60 1 65 25 61 1 66 26 62 1 67 29 63 1 68 30 64 1 69 31 65 1 70 32 66 1 71 33 67 1 72 34 68 1 73 36 69 1 @MOLECULE FDBD00140 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1232 1.0446 2.3893 O.2 1 UNK -0.2722 2 O1 0.0896 3.8139 -1.2441 O.2 1 UNK -0.2524 3 N 0.0499 1.4870 -1.0508 N.am 1 UNK -0.2777 4 N1 -0.0002 2.7126 0.7981 N.am 1 UNK -0.2378 5 C 0.0036 0.4648 -0.0049 C.3 1 UNK 0.1634 6 C1 -1.2795 -0.3745 -0.0300 C.ar 1 UNK -0.0108 7 C2 1.2780 -0.3787 -0.1087 C.ar 1 UNK -0.0108 8 C3 -0.0452 1.4069 1.2213 C.2 1 UNK 0.2531 9 C4 0.0516 2.7937 -0.5704 C.2 1 UNK 0.3072 10 C5 -1.5007 -1.3398 0.9524 C.ar 1 UNK -0.0557 11 C6 1.4961 -1.1878 -1.2273 C.ar 1 UNK -0.0557 12 C7 -2.2256 -0.1727 -1.0350 C.ar 1 UNK -0.0557 13 C8 2.2297 -0.3436 0.9143 C.ar 1 UNK -0.0557 14 C9 -2.6679 -2.1033 0.9298 C.ar 1 UNK -0.0614 15 C10 2.6566 -1.9559 -1.3220 C.ar 1 UNK -0.0614 16 C11 -3.3928 -0.9363 -1.0575 C.ar 1 UNK -0.0614 17 C12 3.3903 -1.1116 0.8194 C.ar 1 UNK -0.0614 18 C13 -3.6139 -1.9015 -0.0750 C.ar 1 UNK -0.0617 19 C14 3.6036 -1.9177 -0.2989 C.ar 1 UNK -0.0617 20 H 0.0775 1.2697 -2.0106 H 1 UNK 0.1519 21 H1 -0.0046 3.4915 1.4003 H 1 UNK 0.1591 22 H2 -0.8008 -1.4891 1.6959 H 1 UNK 0.0621 23 H3 0.7965 -1.2170 -1.9854 H 1 UNK 0.0621 24 H4 -2.0621 0.5415 -1.7618 H 1 UNK 0.0621 25 H5 2.0733 0.2522 1.7423 H 1 UNK 0.0621 26 H6 -2.8315 -2.8175 1.6566 H 1 UNK 0.0618 27 H7 2.8144 -2.5525 -2.1492 H 1 UNK 0.0618 28 H8 -4.0927 -0.7871 -1.8010 H 1 UNK 0.0618 29 H9 4.0911 -1.0834 1.5765 H 1 UNK 0.0618 30 H10 -4.4775 -2.4663 -0.0916 H 1 UNK 0.0618 31 H11 4.4623 -2.4859 -0.3692 H 1 UNK 0.0618 @BOND 1 1 8 2 2 2 9 2 3 3 5 1 4 3 9 am 5 4 8 am 6 4 9 am 7 5 6 1 8 5 7 1 9 5 8 1 10 6 10 ar 11 6 12 ar 12 7 11 ar 13 7 13 ar 14 10 14 ar 15 11 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 18 ar 21 17 19 ar 22 3 20 1 23 4 21 1 24 10 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 @MOLECULE FDBD00141 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4289 2.0972 1.4003 O.3 1 UNK -0.3915 2 O1 5.6637 0.0160 0.4955 O.2 1 UNK -0.2974 3 O2 -5.8815 0.5659 -1.2910 O.2 1 UNK -0.2927 4 C 1.4879 -0.9735 -0.3447 C.3 1 UNK -0.0317 5 C1 2.4338 0.1934 0.0010 C.3 1 UNK -0.0172 6 C2 0.1134 -0.8637 0.3302 C.3 1 UNK -0.0312 7 C3 -0.5707 0.4570 -0.1419 C.3 1 UNK -0.0027 8 C4 -2.0471 0.6166 0.4078 C.3 1 UNK -0.0046 9 C5 1.7835 1.4908 -0.5106 C.3 1 UNK -0.0202 10 C6 0.3547 1.7030 0.0372 C.3 1 UNK 0.0596 11 C7 3.6797 -0.2536 -0.8003 C.3 1 UNK 0.0230 12 C8 2.3482 -2.2088 -0.0977 C.3 1 UNK -0.0488 13 C9 -0.7578 -2.0758 -0.0309 C.3 1 UNK -0.0433 14 C10 3.7474 -1.7794 -0.5768 C.3 1 UNK -0.0427 15 C11 -2.1650 -1.9722 0.5666 C.3 1 UNK -0.0215 16 C12 -2.8439 -0.6759 0.1207 C.2 1 UNK -0.0572 17 C13 2.7711 0.2993 1.5110 C.3 1 UNK -0.0586 18 C14 -2.6909 1.8301 -0.3270 C.3 1 UNK -0.0366 19 C15 -2.1162 0.8688 1.9318 C.3 1 UNK -0.0555 20 C16 4.9474 0.4414 -0.4094 C.2 1 UNK 0.1339 21 C17 -4.2030 1.8806 -0.2068 C.3 1 UNK 0.0107 22 C18 -4.0677 -0.6644 -0.4402 C.2 1 UNK -0.0192 23 C19 -2.9260 -3.2744 0.2753 C.3 1 UNK -0.0587 24 C20 -4.7930 0.5974 -0.7205 C.2 1 UNK 0.1561 25 C21 5.3029 1.6842 -1.1795 C.3 1 UNK -0.0058 26 H -0.4669 2.2313 1.7473 H 1 UNK 0.2098 27 H1 1.1419 -0.9965 -1.3569 H 1 UNK 0.0309 28 H2 0.2334 -0.8480 1.3933 H 1 UNK 0.0308 29 H3 -0.7069 0.3850 -1.2008 H 1 UNK 0.0337 30 H4 1.7373 1.4515 -1.5789 H 1 UNK 0.0296 31 H5 2.3836 2.3078 -0.1681 H 1 UNK 0.0296 32 H6 -0.0998 2.4796 -0.5417 H 1 UNK 0.0596 33 H7 3.5845 0.0097 -1.8330 H 1 UNK 0.0383 34 H8 1.9900 -3.0429 -0.6641 H 1 UNK 0.0268 35 H9 2.3381 -2.5240 0.9248 H 1 UNK 0.0268 36 H10 -0.2885 -2.9617 0.3430 H 1 UNK 0.0274 37 H11 -0.8535 -2.1074 -1.0961 H 1 UNK 0.0274 38 H12 4.4812 -2.0128 0.1662 H 1 UNK 0.0272 39 H13 4.0254 -2.2918 -1.4740 H 1 UNK 0.0272 40 H14 -2.1395 -1.8890 1.6331 H 1 UNK 0.0343 41 H15 1.9003 0.6090 2.0501 H 1 UNK 0.0235 42 H16 3.5521 1.0168 1.6525 H 1 UNK 0.0235 43 H17 3.0936 -0.6549 1.8722 H 1 UNK 0.0235 44 H18 -2.4358 1.7715 -1.3645 H 1 UNK 0.0278 45 H19 -2.3095 2.7159 0.1364 H 1 UNK 0.0278 46 H20 -1.6770 0.0423 2.4504 H 1 UNK 0.0238 47 H21 -3.1384 0.9744 2.2299 H 1 UNK 0.0238 48 H22 -1.5810 1.7642 2.1698 H 1 UNK 0.0238 49 H23 -4.5787 2.7007 -0.7823 H 1 UNK 0.0345 50 H24 -4.4736 2.0098 0.8203 H 1 UNK 0.0345 51 H25 -4.5148 -1.5624 -0.6826 H 1 UNK 0.0652 52 H26 -2.9894 -3.4214 -0.7827 H 1 UNK 0.0235 53 H27 -3.9119 -3.2109 0.6862 H 1 UNK 0.0235 54 H28 -2.4068 -4.0979 0.7194 H 1 UNK 0.0235 55 H29 6.2232 2.0834 -0.8073 H 1 UNK 0.0306 56 H30 4.5259 2.4106 -1.0628 H 1 UNK 0.0306 57 H31 5.4123 1.4424 -2.2161 H 1 UNK 0.0306 @BOND 1 1 10 1 2 2 20 2 3 3 24 2 4 4 5 1 5 4 6 1 6 4 12 1 7 5 9 1 8 5 11 1 9 5 17 1 10 6 7 1 11 6 13 1 12 7 8 1 13 7 10 1 14 8 16 1 15 8 18 1 16 8 19 1 17 9 10 1 18 11 14 1 19 11 20 1 20 12 14 1 21 13 15 1 22 15 16 1 23 15 23 1 24 16 22 2 25 18 21 1 26 20 25 1 27 21 24 1 28 22 24 1 29 1 26 1 30 4 27 1 31 6 28 1 32 7 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 25 57 1 @MOLECULE FDBD00142 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C 18.6616 -9.0015 -1.4155 C.3 1 UNK 0.0756 2 C1 18.5848 -10.5331 -1.2626 C.3 1 UNK 0.1515 3 C2 19.1651 -8.3762 -0.0976 C.3 1 UNK 0.0578 4 C3 17.2895 -8.4016 -1.8008 C.3 1 UNK 0.0744 5 C4 17.4982 -10.8969 -0.2874 C.2 1 UNK 0.1940 6 C5 19.9182 -11.0527 -0.7868 C.2 1 UNK -0.0828 7 C6 20.4611 -8.9797 0.3752 C.2 1 UNK 0.2383 8 C7 16.0486 -9.2399 -1.3976 C.3 1 UNK 0.0198 9 C8 16.3043 -10.2906 -0.3406 C.2 1 UNK -0.0079 10 O 17.7342 -11.7938 0.5888 O.2 1 UNK -0.2890 11 C9 20.8181 -10.2343 0.0593 C.1 1 UNK -0.1213 12 O1 20.2483 -12.1777 -1.1257 O.3 1 UNK -0.8242 13 O2 21.2141 -8.2395 1.0881 O.2 1 UNK -0.2782 14 C10 14.9401 -8.2414 -0.9906 C.3 1 UNK -0.0088 15 C11 15.2126 -10.6406 0.5942 C.2 1 UNK -0.1227 16 C12 22.0962 -10.8142 0.5374 C.2 1 UNK -0.0493 17 C13 13.6981 -8.9460 -0.4556 C.ar 1 UNK -0.0342 18 C14 13.8330 -10.0634 0.3722 C.ar 1 UNK 0.0073 19 O3 15.4065 -11.3998 1.5299 O.3 1 UNK -0.8283 20 N 22.4176 -12.0803 0.2152 N.pl3 1 UNK -0.3682 21 O4 22.8562 -10.1484 1.2218 O.3 1 UNK -0.8122 22 C15 12.4312 -8.4584 -0.7846 C.ar 1 UNK -0.0575 23 C16 12.6956 -10.6202 0.9679 C.ar 1 UNK 0.1233 24 C17 11.2948 -9.0343 -0.2123 C.ar 1 UNK -0.0580 25 C18 11.4316 -10.0962 0.6849 C.ar 1 UNK -0.0196 26 O5 12.8121 -11.6978 1.8386 O.3 1 UNK -0.5062 27 C19 15.4430 -7.2684 0.0936 C.3 1 UNK -0.0577 28 N1 18.1280 -8.2479 0.9435 N.4 1 UNK 0.2395 29 C20 18.2199 -6.9086 1.5415 C.3 1 UNK -0.0426 30 C21 18.2205 -9.2513 2.0165 C.3 1 UNK -0.0426 31 O6 17.2294 -8.0163 -3.1794 O.3 1 UNK -0.3906 32 O7 18.2662 -11.1148 -2.5316 O.3 1 UNK -0.3764 33 H 19.3472 -8.7763 -2.2056 H 1 UNK 0.0422 34 H1 19.4035 -7.3598 -0.3319 H 1 UNK 0.0947 35 H2 17.2291 -7.5211 -1.1959 H 1 UNK 0.0605 36 H3 15.7463 -9.8284 -2.2386 H 1 UNK 0.0381 37 H4 14.6830 -7.7056 -1.8804 H 1 UNK 0.0353 38 H5 21.8052 -12.6183 -0.3369 H 1 UNK 0.1414 39 H6 23.2651 -12.4687 0.5315 H 1 UNK 0.1414 40 H7 12.3351 -7.6745 -1.4489 H 1 UNK 0.0621 41 H8 10.3569 -8.6764 -0.4515 H 1 UNK 0.0619 42 H9 10.5959 -10.4952 1.1404 H 1 UNK 0.0654 43 H10 13.6567 -12.0541 2.0327 H 1 UNK 0.2922 44 H11 15.6960 -7.8178 0.9763 H 1 UNK 0.0236 45 H12 14.6738 -6.5606 0.3222 H 1 UNK 0.0236 46 H13 16.3084 -6.7512 -0.2649 H 1 UNK 0.0236 47 H14 17.2331 -8.4020 0.4789 H 1 UNK 0.2035 48 H15 19.1724 -6.7942 2.0154 H 1 UNK 0.0778 49 H16 17.4434 -6.7883 2.2678 H 1 UNK 0.0778 50 H17 18.1108 -6.1683 0.7767 H 1 UNK 0.0778 51 H18 19.1472 -9.1316 2.5378 H 1 UNK 0.0778 52 H19 18.1740 -10.2325 1.5922 H 1 UNK 0.0778 53 H20 17.4075 -9.1191 2.6995 H 1 UNK 0.0778 54 H21 17.2833 -8.8069 -3.7387 H 1 UNK 0.2098 55 H22 17.4083 -10.7789 -2.8350 H 1 UNK 0.2112 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 2 32 1 7 3 7 1 8 3 28 1 9 4 8 1 10 4 31 1 11 5 9 0 12 5 10 2 13 6 11 2 14 6 12 0 15 7 11 0 16 7 13 2 17 8 9 1 18 8 14 1 19 9 15 2 20 11 16 2 21 14 17 1 22 14 27 1 23 15 18 1 24 15 19 0 25 16 20 1 26 16 21 0 27 17 18 ar 28 17 22 ar 29 18 23 ar 30 22 24 ar 31 23 25 ar 32 23 26 1 33 24 25 ar 34 28 29 1 35 28 30 1 36 1 33 1 37 3 34 1 38 4 35 1 39 8 36 1 40 14 37 1 41 20 38 1 42 20 39 1 43 22 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 32 55 1 @MOLECULE FDBD00143 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.9857 0.2503 -0.1267 O.3 1 UNK -0.5068 2 O1 5.9857 -0.2502 -0.1265 O.3 1 UNK -0.5068 3 C -0.4341 -0.5216 -0.1288 C.2 1 UNK -0.0368 4 C1 0.4340 0.5213 -0.1293 C.2 1 UNK -0.0368 5 C2 -0.0168 -1.9786 -0.1818 C.3 1 UNK -0.0297 6 C3 0.0168 1.9783 -0.1829 C.3 1 UNK -0.0297 7 C4 -1.9021 -0.3171 -0.1289 C.ar 1 UNK -0.0214 8 C5 1.9020 0.3171 -0.1291 C.ar 1 UNK -0.0214 9 C6 0.1886 -2.5717 1.2061 C.3 1 UNK -0.0612 10 C7 -0.1880 2.5722 1.2048 C.3 1 UNK -0.0612 11 C8 -2.5662 -0.2252 -1.3363 C.ar 1 UNK -0.0509 12 C9 2.5661 0.2240 -1.3365 C.ar 1 UNK -0.0509 13 C10 -2.5646 -0.2247 1.0797 C.ar 1 UNK -0.0509 14 C11 2.5645 0.2257 1.0795 C.ar 1 UNK -0.0509 15 C12 -3.9478 -0.0330 -1.3354 C.ar 1 UNK -0.0196 16 C13 3.9477 0.0319 -1.3355 C.ar 1 UNK -0.0196 17 C14 -3.9462 -0.0325 1.0807 C.ar 1 UNK -0.0196 18 C15 3.9461 0.0337 1.0806 C.ar 1 UNK -0.0196 19 C16 -4.6378 0.0632 -0.1269 C.ar 1 UNK 0.1169 20 C17 4.6379 -0.0632 -0.1269 C.ar 1 UNK 0.1169 21 H -6.4499 0.3145 -0.9381 H 1 UNK 0.2921 22 H1 6.4499 -0.3152 -0.9378 H 1 UNK 0.2921 23 H2 0.9004 -2.0542 -0.7276 H 1 UNK 0.0311 24 H3 -0.8018 -2.5269 -0.6593 H 1 UNK 0.0311 25 H4 -0.9007 2.0537 -0.7283 H 1 UNK 0.0311 26 H5 0.8017 2.5263 -0.6610 H 1 UNK 0.0311 27 H6 0.9704 -2.0413 1.7085 H 1 UNK 0.0233 28 H7 0.4578 -3.6034 1.1168 H 1 UNK 0.0233 29 H8 -0.7181 -2.4870 1.7679 H 1 UNK 0.0233 30 H9 -0.9697 2.0422 1.7078 H 1 UNK 0.0233 31 H10 -0.4571 3.6039 1.1151 H 1 UNK 0.0233 32 H11 0.7189 2.4877 1.7663 H 1 UNK 0.0233 33 H12 -2.0481 -0.2976 -2.2259 H 1 UNK 0.0625 34 H13 2.0479 0.2955 -2.2261 H 1 UNK 0.0625 35 H14 -2.0452 -0.2968 1.9685 H 1 UNK 0.0625 36 H15 2.0451 0.2984 1.9683 H 1 UNK 0.0625 37 H16 -4.4595 0.0380 -2.2288 H 1 UNK 0.0654 38 H17 4.4593 -0.0399 -2.2289 H 1 UNK 0.0654 39 H18 -4.4566 0.0389 1.9748 H 1 UNK 0.0654 40 H19 4.4565 -0.0367 1.9748 H 1 UNK 0.0654 @BOND 1 1 19 1 2 2 20 1 3 3 4 2 4 3 5 1 5 3 7 1 6 4 6 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 ar 11 7 13 ar 12 8 12 ar 13 8 14 ar 14 11 15 ar 15 12 16 ar 16 13 17 ar 17 14 18 ar 18 15 19 ar 19 16 20 ar 20 17 19 ar 21 18 20 ar 22 1 21 1 23 2 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 9 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 @MOLECULE FDBD00144 81 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.7389 -13.7875 1.8447 C.ar 1 UNK -0.0579 2 C1 4.7426 -15.1826 1.9032 C.ar 1 UNK -0.0196 3 C2 5.8021 -15.9056 1.3498 C.ar 1 UNK 0.1234 4 C3 6.8700 -15.2342 0.7426 C.ar 1 UNK 0.0098 5 C4 6.8809 -13.8356 0.7094 C.ar 1 UNK -0.0061 6 C5 5.8084 -13.1178 1.2469 C.ar 1 UNK -0.0551 7 C6 8.0229 -15.9897 0.1195 C.2 1 UNK -0.1226 8 C7 8.9838 -15.2629 -0.7373 C.2 1 UNK -0.0078 9 C8 8.5995 -13.8600 -1.1471 C.3 1 UNK 0.0199 10 C9 8.0714 -13.0954 0.0916 C.3 1 UNK 0.0956 11 C10 10.1365 -15.8212 -1.1327 C.2 1 UNK 0.1939 12 C11 11.1156 -15.0832 -2.0059 C.3 1 UNK 0.1491 13 C12 11.1287 -13.5821 -1.6611 C.3 1 UNK 0.0499 14 C13 9.7008 -13.0366 -1.8581 C.3 1 UNK -0.0314 15 C14 12.5008 -15.6217 -1.7754 C.2 1 UNK -0.0829 16 C15 13.2530 -15.2397 -0.5627 C.1 1 UNK -0.1209 17 C16 12.8242 -14.1975 0.1660 C.2 1 UNK 0.2382 18 C17 11.6203 -13.3658 -0.2080 C.3 1 UNK 0.0554 19 O 5.7841 -17.2947 1.4061 O.3 1 UNK -0.5062 20 O1 8.1471 -17.1864 0.3244 O.3 1 UNK -0.8283 21 O2 10.4330 -17.0068 -0.7644 O.2 1 UNK -0.2890 22 O3 12.9906 -16.3761 -2.6003 O.3 1 UNK -0.8242 23 O4 13.4481 -13.8549 1.2292 O.2 1 UNK -0.2782 24 C18 14.4585 -16.0136 -0.1832 C.2 1 UNK -0.0417 25 N 15.1861 -15.6368 0.8874 N.pl3 1 UNK -0.3175 26 O5 14.7743 -16.9848 -0.8523 O.3 1 UNK -0.8120 27 C19 16.3758 -16.3912 1.2392 C.3 1 UNK 0.0329 28 N1 17.4774 -15.4579 1.5176 N.4 1 UNK 0.2404 29 C20 17.9388 -14.8427 0.2638 C.3 1 UNK -0.0322 30 C21 19.0610 -15.6982 -0.3529 C.3 1 UNK -0.0123 31 C22 20.3469 -15.5264 0.4763 C.3 1 UNK -0.0428 32 C23 21.4719 -16.3817 -0.1347 C.3 1 UNK -0.0041 33 C24 22.7801 -16.1413 0.6422 C.3 1 UNK 0.0160 34 N2 23.2642 -14.7751 0.3948 N.4 1 UNK 0.2249 35 C25 23.8189 -17.1385 0.2162 C.2 1 UNK 0.0894 36 O6 24.1668 -18.0165 1.0498 O.co2 1 UNK -0.5442 37 O7 24.2966 -17.0452 -0.9466 O.co2 1 UNK -0.5442 38 C26 7.6624 -11.6612 -0.3072 C.3 1 UNK -0.0313 39 O8 9.0887 -13.0270 1.0943 O.3 1 UNK -0.3836 40 N3 11.9153 -11.9479 0.0904 N.4 1 UNK 0.2394 41 C27 13.0679 -11.4173 -0.6563 C.3 1 UNK -0.0426 42 C28 10.7642 -11.0449 -0.0554 C.3 1 UNK -0.0426 43 O9 10.7325 -15.2639 -3.3741 O.3 1 UNK -0.3765 44 H 3.9496 -13.2540 2.2414 H 1 UNK 0.0619 45 H1 3.9607 -15.6808 2.3564 H 1 UNK 0.0654 46 H2 5.8071 -12.0868 1.2016 H 1 UNK 0.0621 47 H3 7.8398 -13.9784 -1.8912 H 1 UNK 0.0381 48 H4 11.8044 -13.0559 -2.3025 H 1 UNK 0.0396 49 H5 9.6690 -12.0367 -1.4786 H 1 UNK 0.0278 50 H6 9.4945 -13.0908 -2.9066 H 1 UNK 0.0278 51 H7 10.7932 -13.6928 0.3868 H 1 UNK 0.0946 52 H8 5.0663 -17.7378 1.8140 H 1 UNK 0.2922 53 H9 14.9136 -14.8583 1.4250 H 1 UNK 0.1500 54 H10 16.6466 -17.0316 0.4259 H 1 UNK 0.1039 55 H11 16.1804 -16.9849 2.1077 H 1 UNK 0.1039 56 H12 18.2496 -15.9650 1.9501 H 1 UNK 0.2030 57 H13 17.1485 -14.7279 2.1496 H 1 UNK 0.2030 58 H14 18.3110 -13.8601 0.4659 H 1 UNK 0.0814 59 H15 17.1207 -14.7832 -0.4233 H 1 UNK 0.0814 60 H16 19.2398 -15.3815 -1.3592 H 1 UNK 0.0317 61 H17 18.7687 -16.7275 -0.3513 H 1 UNK 0.0317 62 H18 20.1665 -15.8413 1.4829 H 1 UNK 0.0269 63 H19 20.6392 -14.4971 0.4706 H 1 UNK 0.0269 64 H20 21.6107 -16.1086 -1.1599 H 1 UNK 0.0324 65 H21 21.2062 -17.4164 -0.0738 H 1 UNK 0.0324 66 H22 22.5922 -16.2606 1.6888 H 1 UNK 0.0914 67 H23 23.4456 -14.6539 -0.6016 H 1 UNK 0.2001 68 H24 24.1255 -14.6195 0.9186 H 1 UNK 0.2001 69 H25 22.5573 -14.1042 0.6958 H 1 UNK 0.2001 70 H26 6.9009 -11.7031 -1.0577 H 1 UNK 0.0261 71 H27 8.5146 -11.1414 -0.6924 H 1 UNK 0.0261 72 H28 7.2882 -11.1450 0.5521 H 1 UNK 0.0261 73 H29 9.3512 -13.9250 1.3503 H 1 UNK 0.2106 74 H30 12.1598 -11.9671 1.0805 H 1 UNK 0.2035 75 H31 12.8338 -11.3879 -1.7000 H 1 UNK 0.0778 76 H32 13.9166 -12.0496 -0.4988 H 1 UNK 0.0778 77 H33 13.2909 -10.4288 -0.3128 H 1 UNK 0.0778 78 H34 10.4761 -10.9976 -1.0848 H 1 UNK 0.0778 79 H35 11.0328 -10.0667 0.2851 H 1 UNK 0.0778 80 H36 9.9459 -11.4132 0.5274 H 1 UNK 0.0778 81 H37 9.8384 -14.9127 -3.5086 H 1 UNK 0.2112 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 19 1 6 4 5 ar 7 4 7 1 8 5 6 ar 9 5 10 1 10 7 8 2 11 7 20 0 12 8 9 1 13 8 11 0 14 9 10 1 15 9 14 1 16 10 38 1 17 10 39 1 18 11 12 1 19 11 21 2 20 12 13 1 21 12 15 1 22 12 43 1 23 13 14 1 24 13 18 1 25 15 16 2 26 15 22 0 27 16 17 0 28 16 24 2 29 17 18 1 30 17 23 2 31 18 40 1 32 24 25 1 33 24 26 0 34 25 27 1 35 27 28 1 36 28 29 1 37 29 30 1 38 30 31 1 39 31 32 1 40 32 33 1 41 33 34 1 42 33 35 1 43 35 36 ar 44 35 37 ar 45 40 41 1 46 40 42 1 47 1 44 1 48 2 45 1 49 6 46 1 50 9 47 1 51 13 48 1 52 14 49 1 53 14 50 1 54 18 51 1 55 19 52 1 56 25 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 34 69 1 73 38 70 1 74 38 71 1 75 38 72 1 76 39 73 1 77 40 74 1 78 41 75 1 79 41 76 1 80 41 77 1 81 42 78 1 82 42 79 1 83 42 80 1 84 43 81 1 @MOLECULE FDBD00145 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6462 -0.1889 2.7630 Cl 1 UNK -0.0830 2 N -0.4392 -0.0896 -1.7148 N.4 1 UNK -0.1693 3 N1 -1.1342 -0.9044 -3.5599 N.4 1 UNK -0.3096 4 C -0.1541 0.0030 -0.2084 C.3 1 UNK 0.2487 5 C1 0.9178 -1.1183 0.2107 C.3 1 UNK 0.0512 6 C2 -1.4994 -0.0743 0.4304 C.3 1 UNK 0.0330 7 C3 0.7245 1.3132 0.0975 C.3 1 UNK 0.0330 8 C4 1.2608 -1.1960 1.5031 C.3 1 UNK 0.0514 9 C5 1.3571 -1.8700 -0.8149 C.3 1 UNK -0.0499 10 C6 -2.4572 0.9030 0.1595 C.3 1 UNK -0.0513 11 C7 0.1559 2.2192 0.9061 C.3 1 UNK -0.0513 12 C8 -1.8001 -1.1236 1.2987 C.3 1 UNK -0.0513 13 C9 1.9290 1.3563 -0.4896 C.3 1 UNK -0.0513 14 C10 -0.1081 0.8548 -2.5651 C.3 1 UNK 0.1901 15 C11 -1.0359 -1.1218 -2.2673 C.3 1 UNK 0.2466 16 C12 -0.5572 0.3259 -3.7523 C.3 1 UNK 0.0704 17 C13 2.1925 -2.1817 1.8284 C.3 1 UNK -0.0429 18 C14 2.2889 -2.8556 -0.4897 C.3 1 UNK -0.0612 19 C15 -3.7156 0.8308 0.7570 C.3 1 UNK -0.0613 20 C16 0.9185 3.3566 1.1717 C.3 1 UNK -0.0613 21 C17 -3.0584 -1.1959 1.8962 C.3 1 UNK -0.0613 22 C18 2.6916 2.4937 -0.2240 C.3 1 UNK -0.0613 23 C19 2.7066 -3.0115 0.8320 C.3 1 UNK -0.0604 24 C20 -4.0162 -0.2187 1.6253 C.3 1 UNK -0.0617 25 C21 2.1863 3.4938 0.6066 C.3 1 UNK -0.0617 26 H -1.5335 -1.4939 -4.2398 H 1 UNK 0.1705 27 H1 1.0255 -1.7264 -1.7816 H 1 UNK 0.0623 28 H2 -2.2348 1.6794 -0.4829 H 1 UNK 0.0623 29 H3 -0.7856 2.0837 1.3063 H 1 UNK 0.0623 30 H4 -1.0915 -1.8466 1.4991 H 1 UNK 0.0623 31 H5 2.2702 0.5966 -1.0991 H 1 UNK 0.0623 32 H6 0.3641 1.7554 -2.3890 H 1 UNK 0.1393 33 H7 -1.3709 -1.9617 -1.7701 H 1 UNK 0.1599 34 H8 -0.4715 0.7931 -4.6685 H 1 UNK 0.0869 35 H9 2.5015 -2.2971 2.8063 H 1 UNK 0.0632 36 H10 2.6693 -3.4695 -1.2269 H 1 UNK 0.0618 37 H11 -4.4242 1.5538 0.5567 H 1 UNK 0.0618 38 H12 0.5447 4.0966 1.7863 H 1 UNK 0.0618 39 H13 -3.2807 -1.9723 2.5387 H 1 UNK 0.0618 40 H14 3.6297 2.5952 -0.6421 H 1 UNK 0.0618 41 H15 3.3960 -3.7408 1.0727 H 1 UNK 0.0618 42 H16 -4.9472 -0.2722 2.0673 H 1 UNK 0.0618 43 H17 2.7505 4.3353 0.8031 H 1 UNK 0.0618 @BOND 1 1 8 1 2 2 4 1 3 2 14 1 4 2 15 1 5 3 15 1 6 3 16 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 1 11 5 9 1 12 6 10 1 13 6 12 1 14 7 11 1 15 7 13 1 16 8 17 1 17 9 18 1 18 10 19 1 19 11 20 1 20 12 21 1 21 13 22 1 22 14 16 1 23 17 23 1 24 18 23 1 25 19 24 1 26 20 25 1 27 21 24 1 28 22 25 1 29 3 26 1 30 9 27 1 31 10 28 1 32 11 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 25 43 1 @MOLECULE FDBD00146 15 12 0 0 0 SMALL USER_CHARGES @ATOM 1 Ca 3.7934 0.2003 0.0004 Ca 1 UNK 0.0000 2 O 1.3728 1.3183 -0.0036 O.co2 1 UNK -0.5000 3 O1 6.2138 1.3182 0.0038 O.co2 1 UNK -0.5000 4 O2 1.3682 -0.9075 0.0043 O.co2 1 UNK -0.5000 5 O3 6.2184 -0.9075 -0.0031 O.co2 1 UNK -0.5000 6 C -0.7213 0.2097 0.0005 C.3 1 UNK 0.0000 7 C1 8.3079 0.2096 0.0003 C.3 1 UNK 0.0000 8 C2 0.7797 0.2066 0.0004 C.2 1 UNK 0.0000 9 C3 6.8070 0.2066 0.0003 C.2 1 UNK 0.0000 10 H -1.0759 1.2192 -0.0030 H 1 UNK 0.0000 11 H1 -1.0789 -0.2909 0.8760 H 1 UNK 0.0000 12 H2 -1.0791 -0.2971 -0.8713 H 1 UNK 0.0000 13 H3 8.6625 1.2191 0.0034 H 1 UNK 0.0000 14 H4 8.6656 -0.2914 -0.8749 H 1 UNK 0.0000 15 H5 8.6656 -0.2968 0.8724 H 1 UNK 0.0000 @BOND 1 2 8 ar 2 3 9 ar 3 8 4 ar 4 9 5 ar 5 8 6 1 6 9 7 1 7 6 10 1 8 6 11 1 9 6 12 1 10 7 13 1 11 7 14 1 12 7 15 1 @MOLECULE FDBD00147 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.1384 0.0001 0.1038 S.O2 1 UNK 0.0559 2 O 2.5829 1.2598 0.6834 O.2 1 UNK -0.1533 3 O1 2.5860 -1.2596 0.6813 O.2 1 UNK -0.1533 4 N 2.5075 0.0003 -1.5645 N.3 1 UNK -0.2035 5 N1 -3.8060 -0.0006 -0.0440 N.pl3 1 UNK -0.3580 6 C 0.3930 0.0001 0.0584 C.ar 1 UNK 0.1051 7 C1 -0.3043 1.2080 0.0404 C.ar 1 UNK -0.0336 8 C2 -0.3041 -1.2079 0.0414 C.ar 1 UNK -0.0336 9 C3 -2.3959 -0.0001 -0.0118 C.ar 1 UNK 0.0247 10 C4 -1.6987 1.2079 0.0053 C.ar 1 UNK -0.0392 11 C5 -1.6986 -1.2080 0.0063 C.ar 1 UNK -0.0392 12 H 3.5199 0.0003 -1.6887 H 1 UNK 0.1442 13 H1 2.1115 0.8332 -2.0002 H 1 UNK 0.1442 14 H2 -4.2984 0.8518 -0.0568 H 1 UNK 0.1423 15 H3 -4.2979 -0.8534 -0.0537 H 1 UNK 0.1423 16 H4 0.2115 2.1018 0.0531 H 1 UNK 0.0638 17 H5 0.2118 -2.1016 0.0548 H 1 UNK 0.0638 18 H6 -2.2146 2.1016 -0.0080 H 1 UNK 0.0636 19 H7 -2.2144 -2.1018 -0.0063 H 1 UNK 0.0636 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 6 1 5 5 9 1 6 6 7 ar 7 6 8 ar 8 7 10 ar 9 8 11 ar 10 9 10 ar 11 9 11 ar 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBD00148 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7919 0.0017 0.0374 O.3 1 UNK -0.2735 2 O1 1.3808 1.4506 -0.0254 O.2 1 UNK -0.2674 3 N -0.9168 1.0954 -0.1404 N.am 1 UNK -0.1896 4 N1 1.4961 -1.4060 -0.2218 N.4 1 UNK 0.2291 5 C 0.3914 -0.7225 0.4202 C.3 1 UNK 0.0811 6 C1 -0.9581 -1.1481 -0.1243 C.3 1 UNK 0.1243 7 C2 0.3985 0.7289 0.0544 C.2 1 UNK 0.2860 8 H -1.2090 2.0060 -0.3742 H 1 UNK 0.1826 9 H1 1.4805 -2.3931 0.0349 H 1 UNK 0.2003 10 H2 2.3763 -0.9896 0.0820 H 1 UNK 0.2003 11 H3 1.4091 -1.3165 -1.2341 H 1 UNK 0.2003 12 H4 0.5137 -0.9386 1.4610 H 1 UNK 0.0973 13 H5 -0.8810 -1.4163 -1.1573 H 1 UNK 0.0646 14 H6 -1.3477 -2.0060 0.3828 H 1 UNK 0.0646 @BOND 1 1 3 1 2 1 6 1 3 2 7 2 4 3 7 am 5 4 5 1 6 5 6 1 7 5 7 1 8 3 8 1 9 4 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBD00149 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4956 -2.5151 -0.0002 Cl 1 UNK -0.0815 2 Cl1 4.9000 -0.4201 0.0005 Cl 1 UNK -0.0820 3 O -4.9935 -0.2745 0.0012 O.2 1 UNK -0.2508 4 N -1.5654 -0.6490 -0.0003 N.pl3 1 UNK -0.2118 5 N1 -0.7067 1.5399 0.0000 N.pl3 1 UNK -0.2072 6 N2 -3.0609 1.0301 -0.0006 N.am 1 UNK -0.0049 7 C -0.2858 -1.3187 -0.0003 C.3 1 UNK 0.0907 8 C1 0.8599 -0.3322 0.0001 C.ar 1 UNK 0.0402 9 C2 -1.7912 0.7037 -0.0006 C.2 1 UNK 0.3703 10 C3 -2.8201 -1.3578 0.0002 C.3 1 UNK 0.1549 11 C4 0.6141 1.0565 0.0003 C.ar 1 UNK 0.0989 12 C5 -3.7741 -0.1650 -0.0003 C.2 1 UNK 0.3408 13 C6 2.1795 -0.8033 -0.0001 C.ar 1 UNK 0.0683 14 C7 1.6957 1.9462 0.0002 C.ar 1 UNK -0.0234 15 C8 3.2472 0.0936 -0.0001 C.ar 1 UNK 0.0598 16 C9 3.0057 1.4658 0.0000 C.ar 1 UNK -0.0389 17 H -0.8567 2.5129 0.0002 H 1 UNK 0.2510 18 H1 -0.2152 -1.9322 -0.8741 H 1 UNK 0.0687 19 H2 -0.2180 -1.9100 0.8889 H 1 UNK 0.0687 20 H3 -2.9373 -1.9639 0.8742 H 1 UNK 0.0749 21 H4 -2.9544 -2.0525 -0.8024 H 1 UNK 0.0749 22 H5 1.5227 2.9636 0.0003 H 1 UNK 0.0651 23 H6 3.7972 2.1281 -0.0001 H 1 UNK 0.0634 @BOND 1 1 13 1 2 2 15 1 3 3 12 2 4 4 7 1 5 4 9 1 6 4 10 1 7 5 9 1 8 5 11 1 9 6 9 2 10 6 12 1 11 7 8 1 12 8 11 ar 13 8 13 ar 14 10 12 1 15 11 14 ar 16 13 15 ar 17 14 16 ar 18 15 16 ar 19 5 17 1 20 7 18 1 21 7 19 1 22 10 20 1 23 10 21 1 24 14 22 1 25 16 23 1 @MOLECULE FDBD00150 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2047 1.4290 -0.8042 Cl 1 UNK -0.1237 2 Cl1 3.6917 -0.4395 -1.6893 Cl 1 UNK -0.1238 3 O 0.3096 1.5770 0.8902 O.2 1 UNK -0.2508 4 O1 -1.7696 -2.4208 -0.0418 O.2 1 UNK -0.1256 5 N -0.7999 -0.4041 0.4257 N.am 1 UNK -0.1401 6 N1 1.5576 -0.3288 0.5803 N.am 1 UNK -0.2967 7 N2 -0.6819 -1.8620 0.1353 N.2 1 UNK 0.0527 8 C -2.1299 0.1909 0.4652 C.3 1 UNK 0.0557 9 C1 2.8305 0.3241 0.7855 C.3 1 UNK 0.0265 10 C2 0.3521 0.3660 0.6495 C.2 1 UNK 0.3242 11 C3 -2.5800 0.7048 -0.8919 C.3 1 UNK 0.0405 12 C4 3.4246 0.8634 -0.5047 C.3 1 UNK 0.0382 13 H 1.5419 -1.2938 0.3857 H 1 UNK 0.1503 14 H1 -2.1192 1.0087 1.1551 H 1 UNK 0.0498 15 H2 -2.8173 -0.5713 0.7677 H 1 UNK 0.0498 16 H3 3.5138 -0.3823 1.2086 H 1 UNK 0.0474 17 H4 2.6671 1.1551 1.4395 H 1 UNK 0.0474 18 H5 -1.8863 1.4453 -1.2316 H 1 UNK 0.0446 19 H6 -2.6151 -0.1214 -1.5709 H 1 UNK 0.0446 20 H7 2.7526 1.5829 -0.9237 H 1 UNK 0.0445 21 H8 4.3689 1.3133 -0.2792 H 1 UNK 0.0445 @BOND 1 1 11 1 2 2 12 1 3 3 10 2 4 4 7 2 5 5 7 1 6 5 8 1 7 5 10 am 8 6 9 1 9 6 10 am 10 8 11 1 11 9 12 1 12 6 13 1 13 8 14 1 14 8 15 1 15 9 16 1 16 9 17 1 17 11 18 1 18 11 19 1 19 12 20 1 20 12 21 1 @MOLECULE FDBD00151 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3220 1.1320 -0.3603 S.O2 1 UNK 0.0746 2 O -2.6489 1.1014 0.3719 O.2 1 UNK -0.3377 3 O1 0.2935 1.7216 -1.6936 O.2 1 UNK -0.1499 4 O2 -0.0019 1.9723 0.7862 O.2 1 UNK -0.1499 5 N -0.7014 -0.2540 -0.3665 N.pl3 1 UNK -0.1831 6 N1 -4.0139 0.9303 0.5675 N.ar 1 UNK -0.0810 7 N2 5.7212 -1.2182 0.4665 N.pl3 1 UNK -0.3580 8 C 1.9072 0.4418 -0.1174 C.ar 1 UNK 0.1087 9 C1 -2.0951 -0.0680 -0.0642 C.ar 1 UNK 0.2399 10 C2 -3.0876 -1.0190 -0.1599 C.ar 1 UNK 0.0350 11 C3 -4.2525 -0.3437 0.2434 C.ar 1 UNK 0.0854 12 C4 2.6807 0.0677 -1.2163 C.ar 1 UNK -0.0333 13 C5 2.4002 0.2642 1.1754 C.ar 1 UNK -0.0333 14 C6 -2.9543 -2.4220 -0.5874 C.3 1 UNK -0.0330 15 C7 3.9471 -0.4840 -1.0224 C.ar 1 UNK -0.0392 16 C8 3.6667 -0.2873 1.3691 C.ar 1 UNK -0.0392 17 C9 4.4401 -0.6615 0.2702 C.ar 1 UNK 0.0247 18 C10 -5.6230 -0.8738 0.3375 C.3 1 UNK -0.0188 19 H -0.3425 -1.1476 -0.5711 H 1 UNK 0.1768 20 H1 6.2672 -1.4824 -0.3089 H 1 UNK 0.1423 21 H2 6.0693 -1.3426 1.3790 H 1 UNK 0.1423 22 H3 2.3160 0.1991 -2.1727 H 1 UNK 0.0638 23 H4 1.8280 0.5408 1.9884 H 1 UNK 0.0638 24 H5 -1.9321 -2.6255 -0.8294 H 1 UNK 0.0280 25 H6 -3.5655 -2.5919 -1.4491 H 1 UNK 0.0280 26 H7 -3.2685 -3.0679 0.2057 H 1 UNK 0.0280 27 H8 4.5193 -0.7609 -1.8354 H 1 UNK 0.0636 28 H9 4.0316 -0.4185 2.3255 H 1 UNK 0.0636 29 H10 -6.2814 -0.1019 0.6775 H 1 UNK 0.0294 30 H11 -5.6430 -1.6900 1.0291 H 1 UNK 0.0294 31 H12 -5.9405 -1.2147 -0.6258 H 1 UNK 0.0294 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 8 1 5 2 6 ar 6 2 9 ar 7 5 9 1 8 6 11 ar 9 7 17 1 10 8 12 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 10 14 1 15 11 18 1 16 12 15 ar 17 13 16 ar 18 15 17 ar 19 16 17 ar 20 5 19 1 21 7 20 1 22 7 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE FDBD00152 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3954 -1.7122 -0.3795 O.3 1 UNK -0.4892 2 O1 -4.1582 -2.0204 -0.4451 O.3 1 UNK -0.3831 3 O2 4.0373 1.5035 -0.3111 O.3 1 UNK -0.3826 4 N -2.9238 1.2955 0.6468 N.4 1 UNK 0.2307 5 C -3.5569 -1.0932 0.4633 C.3 1 UNK 0.1285 6 C1 -3.5555 0.2885 -0.1950 C.3 1 UNK -0.0035 7 C2 -2.8852 2.5868 -0.0258 C.3 1 UNK -0.0283 8 C3 -2.1591 -1.5960 0.8171 C.3 1 UNK 0.1204 9 C4 -2.1014 2.4803 -1.3309 C.3 1 UNK -0.0219 10 C5 -2.2641 3.6250 0.9032 C.3 1 UNK -0.0219 11 C6 -0.0458 -1.5095 -0.2701 C.ar 1 UNK 0.1206 12 C7 2.6957 -1.0965 -0.0452 C.ar 1 UNK -0.0450 13 C8 4.1656 -0.8757 0.0746 C.3 1 UNK -0.0042 14 C9 0.6033 -1.8232 0.9192 C.ar 1 UNK -0.0197 15 C10 0.6638 -0.9911 -1.3481 C.ar 1 UNK -0.0197 16 C11 1.9782 -1.6160 1.0320 C.ar 1 UNK -0.0550 17 C12 2.0386 -0.7840 -1.2354 C.ar 1 UNK -0.0550 18 C13 4.5201 0.5204 0.5956 C.3 1 UNK 0.0513 19 C14 4.3427 2.8179 0.1343 C.3 1 UNK 0.0365 20 H -5.0481 -1.7132 -0.6788 H 1 UNK 0.2102 21 H1 -1.9706 1.0018 0.8604 H 1 UNK 0.2017 22 H2 -3.4682 1.3912 1.5040 H 1 UNK 0.2017 23 H3 -4.1025 -1.0111 1.3801 H 1 UNK 0.0681 24 H4 -3.0226 0.2291 -1.1209 H 1 UNK 0.0841 25 H5 -4.5730 0.5804 -0.3510 H 1 UNK 0.0841 26 H6 -3.8816 2.8940 -0.2661 H 1 UNK 0.0845 27 H7 -1.6850 -0.9029 1.4802 H 1 UNK 0.0725 28 H8 -2.2272 -2.5492 1.2984 H 1 UNK 0.0725 29 H9 -1.0981 2.1738 -1.1204 H 1 UNK 0.0284 30 H10 -2.0885 3.4329 -1.8180 H 1 UNK 0.0284 31 H11 -2.5680 1.7595 -1.9694 H 1 UNK 0.0284 32 H12 -1.2661 3.3296 1.1517 H 1 UNK 0.0284 33 H13 -2.8475 3.6981 1.7972 H 1 UNK 0.0284 34 H14 -2.2430 4.5756 0.4124 H 1 UNK 0.0284 35 H15 4.6093 -1.0023 -0.8908 H 1 UNK 0.0335 36 H16 4.5396 -1.5860 0.7820 H 1 UNK 0.0335 37 H17 0.0701 -2.2076 1.7148 H 1 UNK 0.0654 38 H18 0.1753 -0.7607 -2.2275 H 1 UNK 0.0654 39 H19 2.4644 -1.8471 1.9125 H 1 UNK 0.0621 40 H20 2.5696 -0.3996 -2.0325 H 1 UNK 0.0621 41 H21 4.0690 0.6680 1.5546 H 1 UNK 0.0563 42 H22 5.5829 0.6083 0.6830 H 1 UNK 0.0563 43 H23 3.9657 3.5298 -0.5700 H 1 UNK 0.0523 44 H24 5.4036 2.9281 0.2197 H 1 UNK 0.0523 45 H25 3.8888 2.9856 1.0886 H 1 UNK 0.0523 @BOND 1 1 8 1 2 1 11 1 3 2 5 1 4 3 18 1 5 3 19 1 6 4 6 1 7 4 7 1 8 5 6 1 9 5 8 1 10 7 9 1 11 7 10 1 12 11 14 ar 13 11 15 ar 14 12 13 1 15 12 16 ar 16 12 17 ar 17 13 18 1 18 14 16 ar 19 15 17 ar 20 2 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 13 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 19 45 1 @MOLECULE FDBD00153 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6024 -1.3080 -0.4353 O.2 1 UNK -0.2703 2 N -0.2919 -1.1041 -0.0554 N.am 1 UNK -0.2680 3 C 0.8354 -0.2010 0.1004 C.ar 1 UNK 0.0394 4 C1 0.0080 -2.5446 -0.1137 C.3 1 UNK 0.0173 5 C2 1.5057 0.2166 -1.0157 C.ar 1 UNK -0.0290 6 C3 1.1585 0.1791 1.3751 C.ar 1 UNK -0.0400 7 C4 -1.6037 -0.6186 -0.2271 C.2 1 UNK 0.2433 8 C5 2.5851 1.0835 -0.8452 C.ar 1 UNK -0.0571 9 C6 -0.0982 -3.1892 1.2529 C.3 1 UNK -0.0489 10 C7 1.1361 -0.2108 -2.3991 C.3 1 UNK -0.0379 11 C8 2.2379 1.0460 1.5454 C.ar 1 UNK -0.0600 12 C9 2.9512 1.4982 0.4354 C.ar 1 UNK -0.0614 13 C10 -1.7544 0.8655 -0.1581 C.2 1 UNK -0.0035 14 C11 -2.9145 1.4072 0.2369 C.2 1 UNK -0.0822 15 C12 -3.1529 2.8802 0.3035 C.3 1 UNK -0.0464 16 H 1.0027 -2.6780 -0.4847 H 1 UNK 0.0466 17 H1 -0.7055 -3.0102 -0.7610 H 1 UNK 0.0466 18 H2 0.6200 -0.1652 2.1853 H 1 UNK 0.0636 19 H3 3.1129 1.4181 -1.6665 H 1 UNK 0.0621 20 H4 0.6087 -2.7367 1.9166 H 1 UNK 0.0245 21 H5 0.1090 -4.2357 1.1707 H 1 UNK 0.0245 22 H6 -1.0873 -3.0505 1.6368 H 1 UNK 0.0245 23 H7 0.2941 -0.8697 -2.3559 H 1 UNK 0.0278 24 H8 1.9637 -0.7187 -2.8486 H 1 UNK 0.0278 25 H9 0.8858 0.6499 -2.9834 H 1 UNK 0.0278 26 H10 2.5088 1.3528 2.4928 H 1 UNK 0.0618 27 H11 3.7498 2.1396 0.5615 H 1 UNK 0.0618 28 H12 -0.9628 1.4756 -0.4154 H 1 UNK 0.0666 29 H13 -3.6828 0.7742 0.5091 H 1 UNK 0.0571 30 H14 -2.2700 3.3988 -0.0071 H 1 UNK 0.0272 31 H15 -3.3945 3.1573 1.3084 H 1 UNK 0.0272 32 H16 -3.9650 3.1397 -0.3431 H 1 UNK 0.0272 @BOND 1 1 7 2 2 2 3 1 3 2 4 1 4 2 7 am 5 3 5 ar 6 3 6 ar 7 4 9 1 8 5 8 ar 9 5 10 1 10 6 11 ar 11 7 13 1 12 8 12 ar 13 11 12 ar 14 13 14 2 15 14 15 1 16 4 16 1 17 4 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 12 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBD00154 37 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4050 -1.8146 0.3757 O.2 1 UNK -0.5606 2 O1 -2.4069 1.8164 0.3708 O.2 1 UNK -0.5606 3 O2 2.2154 1.9620 -1.4175 O.2 1 UNK -0.2864 4 O3 -2.2113 -1.9684 -1.4044 O.2 1 UNK -0.2864 5 O4 0.4363 -2.4066 -0.5979 O.3 1 UNK -0.7556 6 O5 -0.4350 2.4040 -0.5991 O.3 1 UNK -0.7556 7 C 0.0113 -0.0057 -1.9012 C.3 1 UNK 0.0188 8 C1 1.2230 -0.2094 -1.0683 C.ar 1 UNK 0.0797 9 C2 -1.2201 0.2046 -1.0620 C.ar 1 UNK 0.0797 10 C3 -2.1942 -0.7029 -0.8580 C.ar 1 UNK 0.2051 11 C4 2.1964 0.6990 -0.8653 C.ar 1 UNK 0.2051 12 C5 -3.3466 -0.3916 -0.0092 C.ar 1 UNK 0.1174 13 C6 3.3460 0.3918 -0.0112 C.ar 1 UNK 0.1174 14 C7 -3.4183 0.8644 0.5829 C.ar 1 UNK 0.2745 15 C8 3.4155 -0.8616 0.5868 C.ar 1 UNK 0.2745 16 C9 -1.3026 1.5530 -0.4282 C.ar 1 UNK 0.1809 17 C10 1.3034 -1.5548 -0.4281 C.ar 1 UNK 0.1809 18 C11 -4.3888 -1.2945 0.2424 C.ar 1 UNK -0.0422 19 C12 4.3874 1.2957 0.2397 C.ar 1 UNK -0.0422 20 C13 4.4756 -1.2342 1.4146 C.ar 1 UNK 0.0347 21 C14 -4.4811 1.2408 1.4053 C.ar 1 UNK 0.0347 22 C15 5.4574 0.9388 1.0674 C.ar 1 UNK -0.0605 23 C16 -5.4617 -0.9338 1.0647 C.ar 1 UNK -0.0605 24 C17 5.5010 -0.3250 1.6543 C.ar 1 UNK -0.0531 25 C18 -5.5073 0.3327 1.6457 C.ar 1 UNK -0.0531 26 H 2.4769 -2.6517 0.7904 H 1 UNK 0.5623 27 H1 -2.4801 2.6554 0.7815 H 1 UNK 0.5623 28 H2 -0.1336 -0.8685 -2.5173 H 1 UNK 0.0369 29 H3 0.1613 0.8722 -2.4942 H 1 UNK 0.0369 30 H4 -4.3645 -2.2344 -0.1830 H 1 UNK 0.0628 31 H5 4.3647 2.2336 -0.1903 H 1 UNK 0.0628 32 H6 4.4986 -2.1725 1.8436 H 1 UNK 0.0709 33 H7 -4.5055 2.1811 1.8299 H 1 UNK 0.0709 34 H8 6.2176 1.6139 1.2442 H 1 UNK 0.0618 35 H9 -6.2226 -1.6081 1.2419 H 1 UNK 0.0618 36 H10 6.2914 -0.5853 2.2646 H 1 UNK 0.0620 37 H11 -6.2998 0.5958 2.2522 H 1 UNK 0.0620 @BOND 1 1 15 ar 2 1 17 ar 3 2 14 ar 4 2 16 ar 5 3 11 2 6 4 10 2 7 5 17 0 8 6 16 0 9 7 8 1 10 7 9 1 11 8 11 ar 12 8 17 ar 13 9 10 ar 14 9 16 ar 15 10 12 ar 16 11 13 ar 17 12 14 ar 18 12 18 ar 19 13 15 ar 20 13 19 ar 21 14 21 ar 22 15 20 ar 23 18 23 ar 24 19 22 ar 25 20 24 ar 26 21 25 ar 27 22 24 ar 28 23 25 ar 29 1 26 1 30 2 27 1 31 7 28 1 32 7 29 1 33 18 30 1 34 19 31 1 35 20 32 1 36 21 33 1 37 22 34 1 38 23 35 1 39 24 36 1 40 25 37 1 @MOLECULE FDBD00155 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0416 1.1398 -2.2052 S.3 1 UNK -0.1311 2 S1 -3.9906 -0.8113 -0.4686 S.3 1 UNK -0.0287 3 S2 3.0903 -3.5874 1.3712 S.2 1 UNK -0.0604 4 O 0.9932 2.0506 2.2533 O.2 1 UNK -0.2731 5 O1 -2.1155 2.6804 2.3663 O.co2 1 UNK -0.5433 6 O2 -2.5458 0.4388 2.2233 O.co2 1 UNK -0.5433 7 O3 4.0223 1.5348 1.3465 O.2 1 UNK -0.2683 8 O4 5.6180 1.3341 -1.3116 O.2 1 UNK -0.3964 9 N -0.3003 2.0029 0.2822 N.am 1 UNK -0.2533 10 N1 2.5790 1.2678 -0.4853 N.am 1 UNK -0.2963 11 N2 5.4496 -0.0209 -0.9941 N.2 1 UNK -0.0779 12 N3 -6.4195 -2.1289 -0.3311 N.ar 1 UNK -0.0403 13 N4 4.9012 -2.6344 -0.2082 N.ar 1 UNK -0.2233 14 N5 -6.6350 0.0150 -0.5763 N.ar 1 UNK -0.1918 15 N6 -7.7413 -1.9087 -0.3620 N.ar 1 UNK 0.1373 16 N7 -7.8669 -0.5957 -0.5116 N.ar 1 UNK -0.0027 17 N8 4.9381 -4.9828 0.0636 N.pl3 1 UNK -0.3375 18 C 0.3153 2.4239 -0.9631 C.3 1 UNK 0.1041 19 C1 1.6597 2.3702 -0.2050 C.3 1 UNK 0.1286 20 C2 0.7906 2.1471 1.0655 C.2 1 UNK 0.2438 21 C3 -1.5986 1.6203 0.3909 C.2 1 UNK 0.0607 22 C4 -2.3417 1.3216 -0.7013 C.2 1 UNK -0.0262 23 C5 -1.7753 1.2876 -2.1191 C.3 1 UNK 0.0195 24 C6 -3.8094 0.9687 -0.6692 C.3 1 UNK 0.0293 25 C7 -2.1417 1.4820 1.7504 C.2 1 UNK 0.0860 26 C8 3.6615 0.9726 0.3251 C.2 1 UNK 0.2684 27 C9 4.4634 -0.2037 -0.1687 C.2 1 UNK 0.1897 28 C10 -5.7539 -0.9520 -0.4621 C.ar 1 UNK 0.3637 29 C11 4.1520 -1.5718 0.2579 C.ar 1 UNK 0.1067 30 C12 3.1270 -1.8907 1.1236 C.ar 1 UNK 0.0067 31 C13 -5.9077 -3.4671 -0.1774 C.3 1 UNK 0.1707 32 C14 4.4315 -3.7462 0.3126 C.ar 1 UNK 0.1562 33 C15 6.7092 1.4433 -2.2124 C.3 1 UNK 0.1072 34 H 2.4214 0.7129 -1.2831 H 1 UNK 0.1499 35 H1 -6.4525 0.9763 -0.6854 H 1 UNK 0.1972 36 H2 4.5359 -5.7743 0.4890 H 1 UNK 0.1442 37 H3 5.7072 -5.0869 -0.5421 H 1 UNK 0.1442 38 H4 0.0655 3.3006 -1.5233 H 1 UNK 0.0644 39 H5 2.3830 3.1493 -0.3263 H 1 UNK 0.0622 40 H6 -2.2032 0.4504 -2.6299 H 1 UNK 0.0423 41 H7 -2.0259 2.2254 -2.5693 H 1 UNK 0.0423 42 H8 -4.2795 1.4703 0.1507 H 1 UNK 0.0428 43 H9 -4.2712 1.2746 -1.5847 H 1 UNK 0.0428 44 H10 2.4809 -1.2122 1.5563 H 1 UNK 0.0716 45 H11 -6.7240 -4.1548 -0.1025 H 1 UNK 0.1018 46 H12 -5.3128 -3.5217 0.7103 H 1 UNK 0.1018 47 H13 -5.3063 -3.7186 -1.0259 H 1 UNK 0.1018 48 H14 6.8576 2.4712 -2.4700 H 1 UNK 0.0687 49 H15 6.4985 0.8806 -3.0977 H 1 UNK 0.0687 50 H16 7.5942 1.0605 -1.7486 H 1 UNK 0.0687 @BOND 1 1 18 1 2 1 23 1 3 2 24 1 4 2 28 1 5 3 30 ar 6 3 32 ar 7 4 20 2 8 5 25 ar 9 6 25 ar 10 7 26 2 11 8 11 1 12 8 33 1 13 9 18 1 14 9 20 am 15 9 21 1 16 10 19 1 17 10 26 am 18 11 27 2 19 12 15 ar 20 12 28 ar 21 12 31 1 22 13 29 ar 23 13 32 ar 24 14 16 ar 25 14 28 ar 26 15 16 ar 27 17 32 1 28 18 19 1 29 19 20 1 30 21 22 2 31 21 25 1 32 22 23 1 33 22 24 1 34 26 27 1 35 27 29 1 36 29 30 ar 37 10 34 1 38 14 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 30 44 1 48 31 45 1 49 31 46 1 50 31 47 1 51 33 48 1 52 33 49 1 53 33 50 1 @MOLECULE FDBD00156 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5619 2.7899 -1.4850 O.2 1 UNK -0.2751 2 N 2.6471 -0.1268 0.2962 N.4 1 UNK 0.2354 3 N1 -3.9976 0.6057 -0.7320 N.am 1 UNK -0.2850 4 C 1.2922 -0.5733 -0.0092 C.3 1 UNK -0.0278 5 C1 0.3149 -0.2398 1.1285 C.3 1 UNK 0.0130 6 C2 -1.0661 -0.7145 0.8410 C.ar 1 UNK -0.0370 7 C3 2.6776 1.3221 0.5008 C.3 1 UNK -0.0321 8 C4 3.5684 -0.5084 -0.7753 C.3 1 UNK -0.0321 9 C5 -1.9838 0.0853 0.1884 C.ar 1 UNK -0.0141 10 C6 -1.8383 1.4775 -0.3384 C.3 1 UNK 0.0514 11 C7 -3.2714 -0.3778 -0.0699 C.ar 1 UNK 0.0373 12 C8 4.0978 1.7824 0.8199 C.3 1 UNK -0.0153 13 C9 3.5854 -2.0255 -0.9443 C.3 1 UNK -0.0153 14 C10 -1.4723 -1.9950 1.2301 C.ar 1 UNK -0.0580 15 C11 -3.2225 1.7526 -0.9367 C.2 1 UNK 0.2216 16 C12 -3.6979 -1.6362 0.3030 C.ar 1 UNK -0.0402 17 C13 -2.7768 -2.4517 0.9632 C.ar 1 UNK -0.0597 18 C14 4.1530 3.2835 1.0584 C.3 1 UNK -0.0605 19 C15 4.5523 -2.4501 -2.0387 C.3 1 UNK -0.0605 20 H 2.9466 -0.5820 1.1584 H 1 UNK 0.2033 21 H1 -4.9342 0.5080 -1.0191 H 1 UNK 0.1548 22 H2 1.3016 -1.6327 -0.1591 H 1 UNK 0.0818 23 H3 0.9638 -0.0645 -0.8914 H 1 UNK 0.0818 24 H4 0.2932 0.8214 1.2641 H 1 UNK 0.0365 25 H5 0.6564 -0.7385 2.0115 H 1 UNK 0.0365 26 H6 2.0325 1.5772 1.3154 H 1 UNK 0.0814 27 H7 2.3474 1.8070 -0.3940 H 1 UNK 0.0814 28 H8 4.5535 -0.1694 -0.5312 H 1 UNK 0.0814 29 H9 3.2426 -0.0599 -1.6905 H 1 UNK 0.0814 30 H10 -1.0760 1.5297 -1.0875 H 1 UNK 0.0408 31 H11 -1.5474 2.1874 0.4075 H 1 UNK 0.0408 32 H12 4.7367 1.5366 -0.0025 H 1 UNK 0.0314 33 H13 4.4204 1.2871 1.7118 H 1 UNK 0.0314 34 H14 2.6013 -2.3585 -1.2005 H 1 UNK 0.0314 35 H15 3.9060 -2.4639 -0.0224 H 1 UNK 0.0314 36 H16 -0.8067 -2.6134 1.7195 H 1 UNK 0.0620 37 H17 -4.6568 -1.9606 0.1024 H 1 UNK 0.0636 38 H18 -3.0556 -3.4003 1.2590 H 1 UNK 0.0618 39 H19 3.8333 3.7969 0.1757 H 1 UNK 0.0232 40 H20 5.1564 3.5705 1.2942 H 1 UNK 0.0232 41 H21 3.5081 3.5392 1.8730 H 1 UNK 0.0232 42 H22 4.2476 -2.0207 -2.9702 H 1 UNK 0.0232 43 H23 4.5520 -3.5170 -2.1207 H 1 UNK 0.0232 44 H24 5.5376 -2.1114 -1.7952 H 1 UNK 0.0232 @BOND 1 1 15 2 2 2 4 1 3 2 7 1 4 2 8 1 5 3 11 1 6 3 15 am 7 4 5 1 8 5 6 1 9 6 9 ar 10 6 14 ar 11 7 12 1 12 8 13 1 13 9 10 1 14 9 11 ar 15 10 15 1 16 11 16 ar 17 12 18 1 18 13 19 1 19 14 17 ar 20 16 17 ar 21 2 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 10 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 19 44 1 @MOLECULE FDBD00157 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6726 0.6347 -0.0227 O.3 1 UNK -0.4586 2 O1 -3.2526 -0.8355 0.5286 O.3 1 UNK -0.4646 3 O2 2.3398 2.2589 1.5929 O.2 1 UNK -0.2452 4 O3 -0.1394 -1.8581 -2.8014 O.2 1 UNK -0.2416 5 O4 -3.4538 0.8381 2.1155 O.2 1 UNK -0.2452 6 N -1.0744 2.4888 -1.2918 N.pl3 1 UNK -0.3207 7 N1 -0.3127 -0.8225 -1.8992 N.ar 1 UNK -0.0486 8 N2 0.2104 -3.0392 -2.1698 N.ar 1 UNK -0.0489 9 C -0.4405 0.7015 0.8132 C.3 1 UNK 0.0528 10 C1 0.5968 1.5991 0.1287 C.2 1 UNK 0.0652 11 C2 -1.8738 0.9895 0.3553 C.2 1 UNK 0.0652 12 C3 -0.1063 -0.7427 0.5719 C.ar 1 UNK -0.0043 13 C4 0.2484 2.4270 -0.8826 C.2 1 UNK 0.0157 14 C5 -2.1249 1.8304 -0.6733 C.2 1 UNK 0.0157 15 C6 -0.0727 -1.3457 -0.6904 C.ar 1 UNK 0.1382 16 C7 1.9643 1.5576 0.6717 C.2 1 UNK 0.3378 17 C8 0.2005 -1.5862 1.6463 C.ar 1 UNK -0.0554 18 C9 1.1913 3.3182 -1.6450 C.3 1 UNK -0.0260 19 C10 -2.9526 0.3450 1.1219 C.2 1 UNK 0.3373 20 C11 -3.4867 2.1413 -1.2334 C.3 1 UNK -0.0260 21 C12 0.2597 -2.7549 -0.8623 C.ar 1 UNK 0.1345 22 C13 0.5245 -2.9583 1.4789 C.ar 1 UNK -0.0592 23 C14 0.5668 -3.5939 0.2245 C.ar 1 UNK -0.0308 24 C15 4.0333 0.4762 0.3918 C.3 1 UNK 0.0978 25 C16 4.0664 0.0785 1.8596 C.3 1 UNK -0.0280 26 C17 4.7085 -0.5615 -0.4920 C.3 1 UNK -0.0280 27 C18 -4.2931 -1.5863 1.1629 C.3 1 UNK 0.0820 28 H -1.2828 3.0410 -2.0797 H 1 UNK 0.1516 29 H1 -0.3984 0.9188 1.8600 H 1 UNK 0.0452 30 H2 0.1907 -1.1939 2.6008 H 1 UNK 0.0621 31 H3 0.6459 3.8621 -2.3877 H 1 UNK 0.0290 32 H4 1.9415 2.7208 -2.1195 H 1 UNK 0.0290 33 H5 1.6569 4.0054 -0.9698 H 1 UNK 0.0290 34 H6 -3.3900 2.8367 -2.0409 H 1 UNK 0.0290 35 H7 -4.0988 2.5681 -0.4665 H 1 UNK 0.0290 36 H8 -3.9395 1.2402 -1.5910 H 1 UNK 0.0290 37 H9 0.7397 -3.5173 2.3193 H 1 UNK 0.0618 38 H10 0.8033 -4.5920 0.1110 H 1 UNK 0.0640 39 H11 4.5692 1.3964 0.2876 H 1 UNK 0.0728 40 H12 3.5360 -0.8413 1.9920 H 1 UNK 0.0265 41 H13 3.6046 0.8443 2.4471 H 1 UNK 0.0265 42 H14 5.0819 -0.0473 2.1722 H 1 UNK 0.0265 43 H15 4.1909 -1.4941 -0.4063 H 1 UNK 0.0265 44 H16 5.7246 -0.6877 -0.1814 H 1 UNK 0.0265 45 H17 4.6849 -0.2327 -1.5100 H 1 UNK 0.0265 46 H18 -4.4557 -2.4962 0.6239 H 1 UNK 0.0661 47 H19 -5.1948 -1.0102 1.1705 H 1 UNK 0.0661 48 H20 -4.0066 -1.8137 2.1684 H 1 UNK 0.0661 @BOND 1 1 16 1 2 1 24 1 3 2 19 1 4 2 27 1 5 3 16 2 6 4 7 ar 7 4 8 ar 8 5 19 2 9 6 13 1 10 6 14 1 11 7 15 ar 12 8 21 ar 13 9 10 1 14 9 11 1 15 9 12 1 16 10 13 2 17 10 16 1 18 11 14 2 19 11 19 1 20 12 15 ar 21 12 17 ar 22 13 18 1 23 14 20 1 24 15 21 ar 25 17 22 ar 26 21 23 ar 27 22 23 ar 28 24 25 1 29 24 26 1 30 6 28 1 31 9 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @MOLECULE FDBD00158 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.0023 3.1550 0.9583 I 1 UNK -0.0399 2 I1 3.0537 -2.0605 0.0814 I 1 UNK -0.0412 3 I2 -3.0553 -2.0567 0.0805 I 1 UNK -0.0412 4 O -0.0015 -3.4351 -1.4269 O.co2 1 UNK -0.5446 5 O1 -0.0031 -4.0056 0.7733 O.co2 1 UNK -0.5446 6 O2 -2.8996 1.7071 -1.6115 O.2 1 UNK -0.2758 7 O3 2.8978 1.7096 -1.6112 O.2 1 UNK -0.2758 8 N -2.4213 1.0595 0.6027 N.am 1 UNK -0.2840 9 N1 2.4230 1.0568 0.6021 N.am 1 UNK -0.2840 10 C -1.2074 0.3667 0.4875 C.ar 1 UNK 0.0624 11 C1 1.2085 0.3653 0.4876 C.ar 1 UNK 0.0624 12 C2 0.0010 1.0538 0.6025 C.ar 1 UNK 0.0578 13 C3 -0.0008 -1.6977 0.1427 C.ar 1 UNK 0.0272 14 C4 1.2077 -1.0105 0.2576 C.ar 1 UNK 0.0455 15 C5 -1.2083 -1.0092 0.2577 C.ar 1 UNK 0.0455 16 C6 -0.0015 -3.1410 -0.1014 C.2 1 UNK 0.0738 17 C7 -3.1633 1.6651 -0.4141 C.2 1 UNK 0.2141 18 C8 3.1652 1.6618 -0.4150 C.2 1 UNK 0.2141 19 C9 -4.4160 2.3099 0.1237 C.3 1 UNK 0.0125 20 C10 4.4188 2.3054 0.1224 C.3 1 UNK 0.0125 21 H -2.7960 1.1273 1.5106 H 1 UNK 0.1549 22 H1 2.7983 1.1241 1.5098 H 1 UNK 0.1549 23 H2 -4.9577 2.7624 -0.6805 H 1 UNK 0.0323 24 H3 -4.1520 3.0582 0.8415 H 1 UNK 0.0323 25 H4 -5.0271 1.5666 0.5917 H 1 UNK 0.0323 26 H5 4.9606 2.7574 -0.6820 H 1 UNK 0.0323 27 H6 5.0293 1.5615 0.5901 H 1 UNK 0.0323 28 H7 4.1558 3.0539 0.8404 H 1 UNK 0.0323 @BOND 1 1 12 1 2 2 14 1 3 3 15 1 4 4 16 ar 5 5 16 ar 6 6 17 2 7 7 18 2 8 8 10 1 9 8 17 am 10 9 11 1 11 9 18 am 12 10 12 ar 13 10 15 ar 14 11 12 ar 15 11 14 ar 16 13 14 ar 17 13 15 ar 18 13 16 1 19 17 19 1 20 18 20 1 21 8 21 1 22 9 22 1 23 19 23 1 24 19 24 1 25 19 25 1 26 20 26 1 27 20 27 1 28 20 28 1 @MOLECULE FDBD00159 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9785 1.0204 -0.1396 N.4 1 UNK -0.1285 2 N1 -3.5216 0.0561 0.1403 N.4 1 UNK 0.2189 3 N2 2.2529 0.7724 0.2078 N.4 1 UNK -0.1722 4 C -1.1987 -0.0463 -0.6801 C.3 1 UNK 0.0745 5 C1 0.2499 -0.1046 -0.2939 C.3 1 UNK 0.2124 6 C2 -2.1191 0.0236 0.5410 C.3 1 UNK -0.0256 7 C3 1.0610 -1.1602 -0.0417 C.3 1 UNK 0.0286 8 C4 2.2972 -0.5613 0.2662 C.3 1 UNK 0.0662 9 H 0.6153 1.9264 -0.2678 H 1 UNK 0.4868 10 H1 -4.1116 0.1025 0.9711 H 1 UNK 0.1994 11 H2 -3.7439 -0.7877 -0.3879 H 1 UNK 0.1994 12 H3 -3.6898 0.8762 -0.4424 H 1 UNK 0.1994 13 H4 2.9774 1.4169 0.3778 H 1 UNK 0.2358 14 H5 -1.4406 -0.9226 -1.2445 H 1 UNK 0.0426 15 H6 -1.3498 0.8420 -1.2572 H 1 UNK 0.0426 16 H7 -1.9509 -0.8364 1.1551 H 1 UNK 0.0818 17 H8 -1.8992 0.9205 1.0815 H 1 UNK 0.0818 18 H9 0.8278 -2.1651 -0.0689 H 1 UNK 0.0697 19 H10 3.1460 -1.0950 0.5106 H 1 UNK 0.0864 @BOND 1 1 3 1 2 1 5 1 3 2 6 1 4 3 8 1 5 4 5 1 6 4 6 1 7 5 7 1 8 7 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 8 19 1 @MOLECULE FDBD00160 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.4330 1.8092 0.0030 S.O2 1 UNK 0.1486 2 O -1.0010 -2.5125 -0.3744 O.3 1 UNK -0.3378 3 O1 0.1457 -0.5604 1.4706 O.3 1 UNK -0.3418 4 O2 1.2538 -1.9764 -0.0271 O.3 1 UNK -0.3130 5 O3 -2.0232 0.9332 -1.0691 O.3 1 UNK -0.3406 6 O4 -3.0448 1.1766 1.0298 O.3 1 UNK -0.3410 7 O5 2.3733 0.6140 0.3641 O.3 1 UNK -0.2196 8 O6 2.6946 3.0503 -0.1430 O.2 1 UNK -0.1300 9 O7 4.5261 1.7223 0.9543 O.2 1 UNK -0.1300 10 N 4.0475 1.3696 -1.5362 N.3 1 UNK -0.1833 11 C -0.7815 -1.1380 -0.7259 C.3 1 UNK 0.1466 12 C1 -2.0283 -0.3362 -0.4116 C.3 1 UNK 0.1215 13 C2 0.4553 -0.7839 0.0910 C.3 1 UNK 0.2280 14 C3 -2.1724 0.0423 1.0467 C.3 1 UNK 0.1140 15 C4 -0.8495 0.4276 1.6965 C.3 1 UNK 0.0799 16 C5 0.3124 -3.0506 -0.1686 C.3 1 UNK 0.1686 17 C6 -2.9270 1.7346 -0.2910 C.3 1 UNK 0.1656 18 C7 1.2637 0.3742 -0.4826 C.3 1 UNK 0.1345 19 C8 0.3035 -3.8913 1.1015 C.3 1 UNK -0.0107 20 C9 0.7116 -3.8875 -1.3783 C.3 1 UNK -0.0107 21 C10 -4.3079 1.7271 -0.9433 C.3 1 UNK -0.0108 22 C11 -2.3848 3.1555 -0.2064 C.3 1 UNK -0.0108 23 H 3.2999 1.4212 -2.2282 H 1 UNK 0.1462 24 H1 4.4103 0.4171 -1.4981 H 1 UNK 0.1462 25 H2 -0.6095 -0.9326 -1.7618 H 1 UNK 0.0679 26 H3 -2.8134 -0.9900 -0.7296 H 1 UNK 0.0652 27 H4 -2.5404 -0.7847 1.6173 H 1 UNK 0.0647 28 H5 -0.5169 1.3574 1.2844 H 1 UNK 0.0588 29 H6 -1.0050 0.5140 2.7516 H 1 UNK 0.0588 30 H7 1.6071 0.1227 -1.4643 H 1 UNK 0.0639 31 H8 0.6537 1.2512 -0.5428 H 1 UNK 0.0639 32 H9 0.0205 -3.2793 1.9323 H 1 UNK 0.0281 33 H10 1.2810 -4.2924 1.2706 H 1 UNK 0.0281 34 H11 -0.3972 -4.6928 0.9938 H 1 UNK 0.0281 35 H12 0.7093 -3.2725 -2.2539 H 1 UNK 0.0281 36 H13 0.0138 -4.6889 -1.5035 H 1 UNK 0.0281 37 H14 1.6919 -4.2886 -1.2267 H 1 UNK 0.0281 38 H15 -4.6728 0.7225 -0.9944 H 1 UNK 0.0281 39 H16 -4.2378 2.1318 -1.9313 H 1 UNK 0.0281 40 H17 -4.9806 2.3217 -0.3612 H 1 UNK 0.0281 41 H18 -1.4183 3.1417 0.2525 H 1 UNK 0.0281 42 H19 -3.0490 3.7564 0.3790 H 1 UNK 0.0281 43 H20 -2.3063 3.5665 -1.1912 H 1 UNK 0.0281 @BOND 1 1 7 1 2 1 8 2 3 1 9 2 4 1 10 1 5 2 11 1 6 2 16 1 7 3 13 1 8 3 15 1 9 4 13 1 10 4 16 1 11 5 12 1 12 5 17 1 13 6 14 1 14 6 17 1 15 7 18 1 16 11 12 1 17 11 13 1 18 12 14 1 19 13 18 1 20 14 15 1 21 16 19 1 22 16 20 1 23 17 21 1 24 17 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @MOLECULE FDBD00161 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0454 0.9389 -2.2849 S.3 1 UNK -0.1285 2 S1 -3.2064 -0.3680 -0.4707 S.3 1 UNK -0.0287 3 S2 4.1588 -3.3473 -0.0421 S.3 1 UNK -0.1365 4 O 4.0492 2.4601 -0.1103 O.3 1 UNK -0.3492 5 O1 2.4423 0.9230 2.1499 O.2 1 UNK -0.2701 6 O2 -0.4361 2.1645 2.6375 O.co2 1 UNK -0.5433 7 O3 -1.3605 0.1140 2.2239 O.co2 1 UNK -0.5433 8 O4 4.7618 -0.4605 0.9525 O.2 1 UNK -0.2748 9 N 1.0544 1.4549 0.3195 N.am 1 UNK -0.2484 10 N1 3.4984 0.2143 -0.8733 N.am 1 UNK -0.2773 11 N2 -5.8544 -1.1506 -0.2940 N.ar 1 UNK -0.0403 12 N3 -5.6036 1.0020 -0.2165 N.ar 1 UNK -0.1918 13 N4 -7.0938 -0.6555 -0.1712 N.ar 1 UNK 0.1373 14 N5 -6.9341 0.6614 -0.1239 N.ar 1 UNK -0.0027 15 N6 1.0740 -5.2864 0.6331 N.1 1 UNK -0.1957 16 C 1.6716 1.9265 -0.9068 C.3 1 UNK 0.1320 17 C1 3.0140 1.4735 -0.2919 C.3 1 UNK 0.2424 18 C2 2.1956 1.2423 1.0104 C.2 1 UNK 0.2745 19 C3 -0.2874 1.3416 0.4942 C.2 1 UNK 0.0608 20 C4 -1.1429 1.3804 -0.5552 C.2 1 UNK -0.0262 21 C5 -0.6848 1.4501 -2.0103 C.3 1 UNK 0.0196 22 C6 -2.6476 1.3431 -0.4368 C.3 1 UNK 0.0293 23 C7 -0.7645 1.1098 1.8655 C.2 1 UNK 0.0860 24 C8 4.3414 -0.6518 -0.1875 C.2 1 UNK 0.2254 25 C9 4.5421 3.0538 -1.3019 C.3 1 UNK 0.0396 26 C10 4.6944 -1.8921 -0.9728 C.3 1 UNK 0.0712 27 C11 -4.9535 -0.1342 -0.3206 C.ar 1 UNK 0.3637 28 C12 2.4047 -3.3174 -0.4812 C.3 1 UNK 0.0811 29 C13 -5.6436 -2.5737 -0.3767 C.3 1 UNK 0.1707 30 C14 1.6650 -4.4168 0.1420 C.1 1 UNK 0.0732 31 H 3.2145 -0.0255 -1.7850 H 1 UNK 0.1520 32 H1 -5.2195 1.9084 -0.2067 H 1 UNK 0.1972 33 H2 1.5890 2.9127 -1.3136 H 1 UNK 0.0672 34 H3 -1.3179 0.8120 -2.5908 H 1 UNK 0.0423 35 H4 -0.7478 2.4782 -2.3000 H 1 UNK 0.0423 36 H5 -2.9447 1.7977 0.4851 H 1 UNK 0.0428 37 H6 -3.0843 1.8785 -1.2538 H 1 UNK 0.0428 38 H7 5.3015 3.7668 -1.0574 H 1 UNK 0.0524 39 H8 3.7413 3.5466 -1.8125 H 1 UNK 0.0524 40 H9 4.9550 2.2955 -1.9339 H 1 UNK 0.0524 41 H10 4.1991 -1.8699 -1.9210 H 1 UNK 0.0471 42 H11 5.7519 -1.9321 -1.1311 H 1 UNK 0.0471 43 H12 2.3132 -3.3981 -1.5442 H 1 UNK 0.0531 44 H13 1.9905 -2.3969 -0.1261 H 1 UNK 0.0531 45 H14 -6.5860 -3.0776 -0.3231 H 1 UNK 0.1018 46 H15 -5.0233 -2.8902 0.4357 H 1 UNK 0.1018 47 H16 -5.1650 -2.8101 -1.3040 H 1 UNK 0.1018 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 27 1 5 3 26 1 6 3 28 1 7 4 17 1 8 4 25 1 9 5 18 2 10 6 23 ar 11 7 23 ar 12 8 24 2 13 9 16 1 14 9 18 am 15 9 19 1 16 10 17 1 17 10 24 am 18 11 13 ar 19 11 27 ar 20 11 29 1 21 12 14 ar 22 12 27 ar 23 13 14 ar 24 15 30 3 25 16 17 1 26 17 18 1 27 19 20 2 28 19 23 1 29 20 21 1 30 20 22 1 31 24 26 1 32 28 30 1 33 10 31 1 34 12 32 1 35 16 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 28 43 1 46 28 44 1 47 29 45 1 48 29 46 1 49 29 47 1 @MOLECULE FDBD00162 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0424 2.1696 -1.1918 O.3 1 UNK -0.3828 2 O1 2.7462 1.9294 -2.3318 O.co2 1 UNK -0.5396 3 O2 2.4606 -0.1178 -3.2548 O.co2 1 UNK -0.5396 4 N 2.3600 -1.0379 -0.3632 N.4 1 UNK -0.1728 5 N1 3.5710 -0.1456 1.2431 N.4 1 UNK -0.3015 6 N2 -2.9367 2.4592 0.3668 N.3 1 UNK -0.5633 7 N3 -3.0477 1.1850 2.2355 N.3 1 UNK -0.1550 8 N4 -2.1443 2.8801 1.3627 N.3 1 UNK -0.3597 9 N5 -2.1781 2.1552 2.4896 N.3 1 UNK -0.0878 10 C 4.4425 1.8601 0.1019 C.3 1 UNK 0.1066 11 C1 3.6375 0.6277 0.1110 C.3 1 UNK 0.1256 12 C2 2.7861 -1.1486 0.9178 C.3 1 UNK 0.2592 13 C3 2.8863 0.0856 -0.9051 C.3 1 UNK 0.2542 14 C4 1.4729 -1.9805 -1.0530 C.3 1 UNK 0.1782 15 C5 2.3958 -2.2668 1.8009 C.3 1 UNK 0.0500 16 C6 3.6361 3.1429 0.4618 C.3 1 UNK -0.0305 17 C7 5.6667 1.7849 1.0569 C.3 1 UNK -0.0305 18 C8 0.0364 -1.6160 -0.8863 C.3 1 UNK 0.0173 19 C9 3.5893 -2.8439 2.5879 C.3 1 UNK -0.0448 20 C10 2.6809 0.5617 -2.2359 C.2 1 UNK 0.1398 21 C11 -0.5796 -0.7678 -1.8064 C.3 1 UNK -0.0520 22 C12 -0.6911 -2.1234 0.1904 C.3 1 UNK -0.0520 23 C13 4.6641 -3.4169 1.6777 C.3 1 UNK -0.0647 24 C14 -2.6505 -0.9339 -0.5734 C.3 1 UNK -0.0173 25 C15 -1.9231 -0.4266 -1.6499 C.3 1 UNK -0.0536 26 C16 -2.0346 -1.7823 0.3468 C.3 1 UNK -0.0536 27 C17 -4.0443 -0.5809 -0.4113 C.3 1 UNK -0.0104 28 C18 -4.4403 0.5381 0.3261 C.3 1 UNK -0.0111 29 C19 -5.0111 -1.3897 -1.0138 C.3 1 UNK -0.0535 30 C20 -5.7943 0.8460 0.4595 C.3 1 UNK -0.0537 31 C21 -6.3651 -1.0817 -0.8800 C.3 1 UNK -0.0611 32 C22 -3.4775 1.3990 0.9637 C.3 1 UNK 0.0027 33 C23 -6.7566 0.0360 -0.1434 C.3 1 UNK -0.0612 34 H 4.3457 2.2376 -1.8633 H 1 UNK 0.2107 35 H1 4.0134 0.0154 2.1077 H 1 UNK 0.1711 36 H2 -1.5710 3.6752 1.2717 H 1 UNK 0.1651 37 H3 1.6300 -2.9600 -0.6521 H 1 UNK 0.1086 38 H4 1.7038 -1.9495 -2.0973 H 1 UNK 0.1086 39 H5 1.9718 -3.0452 1.2015 H 1 UNK 0.0389 40 H6 1.6911 -1.8883 2.5115 H 1 UNK 0.0389 41 H7 2.7847 3.2212 -0.1815 H 1 UNK 0.0261 42 H8 4.2594 4.0033 0.3349 H 1 UNK 0.0261 43 H9 3.3102 3.0856 1.4793 H 1 UNK 0.0261 44 H10 6.2412 0.9106 0.8322 H 1 UNK 0.0261 45 H11 5.3262 1.7373 2.0702 H 1 UNK 0.0261 46 H12 6.2754 2.6551 0.9257 H 1 UNK 0.0261 47 H13 3.2329 -3.6219 3.2302 H 1 UNK 0.0268 48 H14 4.0285 -2.0436 3.1460 H 1 UNK 0.0268 49 H15 -0.0414 -0.3926 -2.6030 H 1 UNK 0.0623 50 H16 -0.2354 -2.7511 0.8711 H 1 UNK 0.0623 51 H17 4.2541 -4.2221 1.1046 H 1 UNK 0.0230 52 H18 5.4776 -3.7794 2.2707 H 1 UNK 0.0230 53 H19 5.0169 -2.6525 1.0173 H 1 UNK 0.0230 54 H20 -2.3788 0.2011 -2.3306 H 1 UNK 0.0624 55 H21 -2.5729 -2.1576 1.1433 H 1 UNK 0.0624 56 H22 -4.7229 -2.2170 -1.5592 H 1 UNK 0.0624 57 H23 -6.0841 1.6732 1.0043 H 1 UNK 0.0624 58 H24 -7.0771 -1.6809 -1.3261 H 1 UNK 0.0618 59 H25 -7.7583 0.2638 -0.0444 H 1 UNK 0.0618 @BOND 1 1 10 1 2 2 20 ar 3 3 20 ar 4 4 12 1 5 4 13 1 6 4 14 1 7 5 11 1 8 5 12 1 9 6 8 1 10 6 32 1 11 7 9 1 12 7 32 1 13 8 9 1 14 10 11 1 15 10 16 1 16 10 17 1 17 11 13 1 18 12 15 1 19 13 20 1 20 14 18 1 21 15 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 21 25 1 26 22 26 1 27 24 25 1 28 24 26 1 29 24 27 1 30 27 28 1 31 27 29 1 32 28 30 1 33 28 32 1 34 29 31 1 35 30 33 1 36 31 33 1 37 1 34 1 38 5 35 1 39 8 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 17 46 1 50 19 47 1 51 19 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 25 54 1 58 26 55 1 59 29 56 1 60 30 57 1 61 31 58 1 62 33 59 1 @MOLECULE FDBD00163 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.7574 0.2383 -0.7903 S.O2 1 UNK 0.0403 2 O -1.6149 -0.6971 2.7578 O.3 1 UNK -0.4932 3 O1 -7.0615 -0.2725 -1.1697 O.2 1 UNK -0.1555 4 O2 -5.5665 0.8946 0.4878 O.2 1 UNK -0.1555 5 N 0.5819 -0.2542 1.0559 N.pl3 1 UNK -0.3106 6 N1 4.2694 0.4379 -0.8128 N.ar 1 UNK -0.2466 7 N2 -4.5952 -1.0119 -1.0200 N.pl3 1 UNK -0.2208 8 C 1.8325 -0.0195 0.4222 C.ar 1 UNK 0.0500 9 C1 2.6388 -1.1024 0.0573 C.ar 1 UNK 0.0221 10 C2 2.2458 1.2923 0.1688 C.ar 1 UNK 0.0221 11 C3 3.8665 -0.8238 -0.5666 C.ar 1 UNK 0.0735 12 C4 3.4889 1.4773 -0.4595 C.ar 1 UNK 0.0735 13 C5 -0.7107 -0.4434 0.5499 C.ar 1 UNK 0.0737 14 C6 2.2483 -2.4310 0.2997 C.ar 1 UNK -0.0508 15 C7 1.4556 2.3992 0.5246 C.ar 1 UNK -0.0508 16 C8 -1.7962 -0.6625 1.4072 C.ar 1 UNK 0.1429 17 C9 -3.2837 -0.8194 -0.4901 C.ar 1 UNK 0.0512 18 C10 -0.9267 -0.4145 -0.8334 C.ar 1 UNK -0.0352 19 C11 4.6738 -1.8976 -0.9322 C.ar 1 UNK -0.0357 20 C12 3.9059 2.7810 -0.7144 C.ar 1 UNK -0.0357 21 C13 -3.0776 -0.8497 0.8891 C.ar 1 UNK 0.0043 22 C14 -2.2081 -0.6018 -1.3513 C.ar 1 UNK -0.0374 23 C15 3.0736 -3.4868 -0.0757 C.ar 1 UNK -0.0610 24 C16 1.8954 3.6925 0.2586 C.ar 1 UNK -0.0610 25 C17 4.2889 -3.2191 -0.6929 C.ar 1 UNK -0.0597 26 C18 3.1232 3.8834 -0.3622 C.ar 1 UNK -0.0597 27 C19 -5.2559 1.3717 -2.0664 C.3 1 UNK 0.0736 28 C20 -1.7344 0.5388 3.4587 C.3 1 UNK 0.0789 29 H 0.6341 -0.2908 2.0383 H 1 UNK 0.1523 30 H1 -4.8290 -1.8369 -1.5036 H 1 UNK 0.1733 31 H2 1.3444 -2.6245 0.7587 H 1 UNK 0.0625 32 H3 0.5442 2.2519 0.9857 H 1 UNK 0.0625 33 H4 -0.1332 -0.2537 -1.4733 H 1 UNK 0.0638 34 H5 5.5793 -1.7127 -1.3915 H 1 UNK 0.0639 35 H6 4.8161 2.9370 -1.1751 H 1 UNK 0.0639 36 H7 -3.8733 -1.0106 1.5263 H 1 UNK 0.0674 37 H8 -2.3605 -0.5794 -2.3717 H 1 UNK 0.0637 38 H9 2.7849 -4.4613 0.1031 H 1 UNK 0.0618 39 H10 1.3137 4.5036 0.5206 H 1 UNK 0.0618 40 H11 4.9071 -3.9960 -0.9745 H 1 UNK 0.0618 41 H12 3.4571 4.8390 -0.5632 H 1 UNK 0.0618 42 H13 -5.8980 2.2276 -2.0557 H 1 UNK 0.0482 43 H14 -5.3216 0.8883 -3.0187 H 1 UNK 0.0482 44 H15 -4.2465 1.6809 -1.8923 H 1 UNK 0.0482 45 H16 -1.5706 0.3738 4.5031 H 1 UNK 0.0660 46 H17 -2.7154 0.9395 3.3104 H 1 UNK 0.0660 47 H18 -1.0068 1.2306 3.0885 H 1 UNK 0.0660 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 27 1 5 2 16 1 6 2 28 1 7 5 8 1 8 5 13 1 9 6 11 ar 10 6 12 ar 11 7 17 1 12 8 9 ar 13 8 10 ar 14 9 11 ar 15 9 14 ar 16 10 12 ar 17 10 15 ar 18 11 19 ar 19 12 20 ar 20 13 16 ar 21 13 18 ar 22 14 23 ar 23 15 24 ar 24 16 21 ar 25 17 21 ar 26 17 22 ar 27 18 22 ar 28 19 25 ar 29 20 26 ar 30 23 25 ar 31 24 26 ar 32 5 29 1 33 7 30 1 34 14 31 1 35 15 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 26 41 1 45 27 42 1 46 27 43 1 47 27 44 1 48 28 45 1 49 28 46 1 50 28 47 1 @MOLECULE FDBD00164 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4586 2.7181 0.0003 O.2 1 UNK -0.2092 2 O1 -2.4695 -1.5249 -0.0002 O.2 1 UNK -0.1526 3 N -0.1456 -1.4090 0.0001 N.am 1 UNK -0.0346 4 N1 -1.4928 0.6039 -0.0001 N.am 1 UNK -0.0351 5 N2 2.1381 1.2470 -0.0001 N.4 1 UNK -0.2297 6 N3 2.2775 -0.9780 0.0003 N.4 1 UNK -0.1883 7 C 0.9676 -0.5796 -0.0003 C.3 1 UNK 0.4269 8 C1 0.8536 0.7838 -0.0007 C.3 1 UNK 0.3567 9 C2 -0.3850 1.4926 -0.0005 C.2 1 UNK 0.4730 10 C3 -1.4424 -0.8370 -0.0004 C.2 1 UNK 0.6691 11 C4 0.0267 -2.8565 0.0002 C.3 1 UNK 0.1478 12 C5 -2.8288 1.1905 0.0009 C.3 1 UNK 0.1474 13 C6 2.9591 0.1491 0.0005 C.3 1 UNK 0.2480 14 H 2.4209 2.1900 -0.0001 H 1 UNK 0.3113 15 H1 2.6297 -1.8974 0.0005 H 1 UNK 0.3166 16 H2 1.0706 -3.0914 0.0006 H 1 UNK 0.0991 17 H3 -0.4317 -3.2703 -0.8736 H 1 UNK 0.0991 18 H4 -0.4323 -3.2703 0.8737 H 1 UNK 0.0991 19 H5 -2.7498 2.2576 0.0010 H 1 UNK 0.0991 20 H6 -3.3576 0.8719 0.8748 H 1 UNK 0.0991 21 H7 -3.3587 0.8722 -0.8725 H 1 UNK 0.0991 22 H8 3.9899 0.1997 0.0010 H 1 UNK 0.1583 @BOND 1 1 9 2 2 2 10 2 3 3 7 1 4 3 10 am 5 3 11 1 6 4 9 am 7 4 10 am 8 4 12 1 9 5 8 1 10 5 13 1 11 6 7 1 12 6 13 1 13 7 8 1 14 8 9 1 15 5 14 1 16 6 15 1 17 11 16 1 18 11 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBD00165 70 72 0 0 0 SMALL USER_CHARGES @ATOM 1 S 7.5968 1.1680 2.3487 S.O2 1 UNK 0.0608 2 O 7.9225 -2.4141 0.8626 O.2 1 UNK -0.2738 3 O1 5.4990 -4.2002 -2.2096 O.co2 1 UNK -0.5479 4 O2 7.2293 -5.2454 -1.2810 O.co2 1 UNK -0.5479 5 O3 6.4717 0.5448 3.0203 O.2 1 UNK -0.1530 6 O4 8.7639 1.5609 3.1139 O.2 1 UNK -0.1530 7 N 5.8095 -2.5088 0.0835 N.am 1 UNK -0.2919 8 N1 8.0839 0.2131 1.1212 N.3 1 UNK -0.1780 9 N2 9.0926 2.7060 0.2944 N.pl3 1 UNK -0.3418 10 N3 3.7454 2.1214 -1.1929 N.pl3 1 UNK -0.1138 11 N4 1.7633 2.4342 -2.1853 N.pl3 1 UNK -0.2893 12 N5 2.3285 0.3807 -1.4744 N.pl3 1 UNK -0.2893 13 C 3.5799 -3.4537 1.1851 C.3 1 UNK -0.0404 14 C1 4.4726 -4.5522 0.5750 C.3 1 UNK -0.0264 15 C2 5.8269 -3.9625 0.1292 C.3 1 UNK 0.0657 16 C3 3.3241 -2.3582 0.1310 C.3 1 UNK -0.0345 17 C4 4.6514 -1.7634 -0.3847 C.3 1 UNK 0.0156 18 C5 6.9215 -0.3365 0.4055 C.3 1 UNK 0.1051 19 C6 6.9208 -1.8408 0.4662 C.2 1 UNK 0.2347 20 C7 2.2372 -4.0675 1.6220 C.3 1 UNK -0.0623 21 C8 6.2098 -4.5091 -1.2156 C.2 1 UNK 0.0622 22 C9 6.9272 0.1287 -1.0645 C.3 1 UNK -0.0245 23 C10 9.7380 4.7886 -0.8762 C.3 1 UNK -0.0243 24 C11 8.2588 4.9827 -1.2551 C.3 1 UNK -0.0219 25 C12 7.8476 3.1935 0.5033 C.ar 1 UNK 0.0570 26 C13 7.3761 4.2981 -0.2152 C.ar 1 UNK -0.0243 27 C14 10.0040 3.2839 -0.6804 C.3 1 UNK 0.0120 28 C15 7.0210 2.5816 1.4507 C.ar 1 UNK 0.1262 29 C16 6.0940 1.4138 -1.2407 C.3 1 UNK -0.0167 30 C17 10.6369 5.3300 -2.0026 C.3 1 UNK -0.0607 31 C18 6.0875 4.7855 0.0156 C.ar 1 UNK -0.0567 32 C19 5.7441 3.0896 1.7041 C.ar 1 UNK -0.0335 33 C20 4.7253 1.2678 -0.5491 C.3 1 UNK 0.1047 34 C21 5.2724 4.1860 0.9787 C.ar 1 UNK -0.0595 35 C22 2.6198 1.6411 -1.6136 C.cat 1 UNK 0.3765 36 H 8.6426 -0.5545 1.4940 H 1 UNK 0.1489 37 H1 9.3926 1.9310 0.8222 H 1 UNK 0.1461 38 H2 1.9743 3.3895 -2.2953 H 1 UNK 0.2546 39 H3 0.9035 2.0796 -2.5083 H 1 UNK 0.2546 40 H4 2.9705 -0.2282 -1.0427 H 1 UNK 0.2546 41 H5 1.4661 0.0358 -1.8007 H 1 UNK 0.2546 42 H6 4.0698 -3.0259 2.0347 H 1 UNK 0.0299 43 H7 3.9776 -4.9776 -0.2729 H 1 UNK 0.0289 44 H8 4.6496 -5.3047 1.3148 H 1 UNK 0.0289 45 H9 6.5532 -4.2522 0.8596 H 1 UNK 0.0562 46 H10 2.7396 -1.5781 0.5723 H 1 UNK 0.0283 47 H11 2.8039 -2.7961 -0.6952 H 1 UNK 0.0283 48 H12 4.6423 -1.7781 -1.4546 H 1 UNK 0.0465 49 H13 4.7308 -0.7650 -0.0081 H 1 UNK 0.0465 50 H14 6.0348 0.0257 0.8825 H 1 UNK 0.0573 51 H15 1.7473 -4.4953 0.7724 H 1 UNK 0.0232 52 H16 1.6171 -3.3048 2.0446 H 1 UNK 0.0232 53 H17 2.4140 -4.8289 2.3526 H 1 UNK 0.0232 54 H18 6.5125 -0.6440 -1.6776 H 1 UNK 0.0286 55 H19 7.9368 0.3349 -1.3528 H 1 UNK 0.0286 56 H20 9.9552 5.3187 0.0276 H 1 UNK 0.0316 57 H21 8.0771 4.5515 -2.2174 H 1 UNK 0.0317 58 H22 8.0313 6.0278 -1.2853 H 1 UNK 0.0317 59 H23 9.8752 2.7829 -1.6171 H 1 UNK 0.0464 60 H24 11.0039 3.1631 -0.3193 H 1 UNK 0.0464 61 H25 5.9436 1.5958 -2.2843 H 1 UNK 0.0297 62 H26 6.6211 2.2319 -0.7961 H 1 UNK 0.0297 63 H27 10.4260 4.8049 -2.9107 H 1 UNK 0.0233 64 H28 11.6641 5.1878 -1.7387 H 1 UNK 0.0233 65 H29 10.4454 6.3736 -2.1413 H 1 UNK 0.0233 66 H30 5.7368 5.5904 -0.5267 H 1 UNK 0.0621 67 H31 5.1498 2.6547 2.4271 H 1 UNK 0.0638 68 H32 4.4036 0.2493 -0.6135 H 1 UNK 0.0693 69 H33 4.8198 1.5568 0.4768 H 1 UNK 0.0693 70 H34 4.3237 4.5524 1.1539 H 1 UNK 0.0618 @BOND 1 1 5 2 2 1 6 2 3 8 1 1 4 1 28 1 5 19 2 2 6 21 3 ar 7 21 4 ar 8 7 15 1 9 7 17 1 10 19 7 am 11 25 9 1 12 9 27 1 13 33 10 1 14 10 35 2 15 35 11 1 16 35 12 1 17 14 13 1 18 16 13 1 19 13 20 1 20 15 14 1 21 15 21 1 22 17 16 1 23 18 8 1 24 18 19 1 25 22 18 1 26 29 22 1 27 24 23 1 28 27 23 1 29 23 30 1 30 26 24 1 31 25 26 ar 32 28 25 ar 33 26 31 ar 34 28 32 ar 35 29 33 1 36 31 34 ar 37 32 34 ar 38 8 36 1 39 9 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 20 51 1 54 20 52 1 55 20 53 1 56 22 54 1 57 22 55 1 58 23 56 1 59 24 57 1 60 24 58 1 61 27 59 1 62 27 60 1 63 29 61 1 64 29 62 1 65 30 63 1 66 30 64 1 67 30 65 1 68 31 66 1 69 32 67 1 70 33 68 1 71 33 69 1 72 34 70 1 @MOLECULE FDBD00166 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.3791 -0.6950 -3.2651 I 1 UNK -0.0400 2 I1 0.9319 -2.5718 2.5158 I 1 UNK -0.0400 3 I2 2.2185 3.2966 1.0804 I 1 UNK -0.0399 4 O 1.7007 -1.8219 -0.5358 O.3 1 UNK -0.4539 5 O1 -2.9055 2.1893 -0.5510 O.co2 1 UNK -0.5442 6 O2 -5.1091 1.8808 -0.9922 O.co2 1 UNK -0.5442 7 O3 5.2573 2.2728 0.4569 O.3 1 UNK -0.5057 8 N -5.3843 0.6531 1.4466 N.4 1 UNK 0.2251 9 C -3.7935 -0.8290 0.3119 C.3 1 UNK 0.0209 10 C1 -4.0739 0.5999 0.8024 C.3 1 UNK 0.0200 11 C2 -2.3229 -1.0942 0.0852 C.ar 1 UNK -0.0395 12 C3 -1.5544 -1.5848 1.1278 C.ar 1 UNK -0.0416 13 C4 -1.7732 -0.8416 -1.1606 C.ar 1 UNK -0.0416 14 C5 0.3719 -1.5809 -0.3305 C.ar 1 UNK 0.1545 15 C6 -0.4161 -1.0869 -1.3700 C.ar 1 UNK 0.0569 16 C7 -0.1974 -1.8299 0.9183 C.ar 1 UNK 0.0569 17 C8 -4.1111 1.5995 -0.3408 C.2 1 UNK 0.0897 18 C9 2.5836 -0.7883 -0.2841 C.ar 1 UNK 0.1297 19 C10 2.0930 0.4281 0.1587 C.ar 1 UNK -0.0027 20 C11 3.9384 -0.9944 -0.4804 C.ar 1 UNK -0.0158 21 C12 2.9844 1.4703 0.4128 C.ar 1 UNK 0.0582 22 C13 4.8297 0.0479 -0.2264 C.ar 1 UNK -0.0157 23 C14 4.3528 1.2803 0.2202 C.ar 1 UNK 0.1301 24 H 4.9653 3.1109 0.7575 H 1 UNK 0.2922 25 H1 -5.4073 -0.0053 2.2253 H 1 UNK 0.2001 26 H2 -6.1061 0.4049 0.7700 H 1 UNK 0.2001 27 H3 -5.5542 1.5969 1.7942 H 1 UNK 0.2001 28 H4 -4.3143 -0.9819 -0.6102 H 1 UNK 0.0372 29 H5 -4.1277 -1.5018 1.0738 H 1 UNK 0.0372 30 H6 -3.2831 0.8520 1.4777 H 1 UNK 0.0918 31 H7 -1.9812 -1.7670 2.0496 H 1 UNK 0.0632 32 H8 -2.3613 -0.4758 -1.9257 H 1 UNK 0.0632 33 H9 1.0794 0.5622 0.2992 H 1 UNK 0.0666 34 H10 4.2848 -1.9086 -0.8108 H 1 UNK 0.0655 35 H11 5.8421 -0.0927 -0.3689 H 1 UNK 0.0655 @BOND 1 1 15 1 2 2 16 1 3 3 21 1 4 4 14 1 5 4 18 1 6 5 17 ar 7 6 17 ar 8 7 23 1 9 8 10 1 10 9 10 1 11 9 11 1 12 10 17 1 13 11 12 ar 14 11 13 ar 15 12 16 ar 16 13 15 ar 17 14 15 ar 18 14 16 ar 19 18 19 ar 20 18 20 ar 21 19 21 ar 22 20 22 ar 23 21 23 ar 24 22 23 ar 25 7 24 1 26 8 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 19 33 1 35 20 34 1 36 22 35 1 @MOLECULE FDBD00167 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0194 0.9165 2.6221 O.2 1 UNK -0.2746 2 N -2.2177 0.5965 -0.3915 N.4 1 UNK 0.2388 3 N1 2.6156 0.8873 -1.2239 N.ar 1 UNK -0.2585 4 N2 1.1760 2.6073 1.6198 N.am 1 UNK -0.3283 5 C 0.7627 0.5447 0.2973 C.3 1 UNK 0.1181 6 C1 0.0474 1.4753 -0.7636 C.3 1 UNK 0.0110 7 C2 -1.4211 1.8195 -0.4537 C.3 1 UNK -0.0298 8 C3 -3.6037 0.9050 -0.0392 C.3 1 UNK -0.0264 9 C4 -2.1625 -0.1168 -1.6675 C.3 1 UNK -0.0264 10 C5 0.1203 -0.8673 0.4069 C.ar 1 UNK -0.0265 11 C6 2.2598 0.3295 -0.0773 C.ar 1 UNK 0.0607 12 C7 0.6273 1.3392 1.6383 C.2 1 UNK 0.2271 13 C8 -4.4261 -0.3798 -0.0407 C.3 1 UNK -0.0218 14 C9 -3.6633 1.5924 1.3220 C.3 1 UNK -0.0218 15 C10 -2.7694 0.7543 -2.7630 C.3 1 UNK -0.0218 16 C11 -0.7218 -0.4931 -2.0015 C.3 1 UNK -0.0218 17 C12 0.6342 -1.8597 -0.3754 C.ar 1 UNK -0.0572 18 C13 -0.9174 -1.0259 1.2780 C.ar 1 UNK -0.0572 19 C14 3.0121 -0.3878 0.7914 C.ar 1 UNK -0.0390 20 C15 0.0581 -3.1262 -0.2774 C.ar 1 UNK -0.0615 21 C16 -1.4936 -2.2924 1.3761 C.ar 1 UNK -0.0615 22 C17 4.3430 -0.5616 0.4282 C.ar 1 UNK -0.0586 23 C18 -1.0058 -3.3426 0.5984 C.ar 1 UNK -0.0617 24 C19 3.9153 0.6973 -1.5438 C.ar 1 UNK 0.0279 25 C20 4.8111 -0.0119 -0.7601 C.ar 1 UNK -0.0436 26 H -1.8262 -0.0057 0.3327 H 1 UNK 0.2038 27 H1 1.1334 3.1739 2.4238 H 1 UNK 0.1450 28 H2 1.6095 2.9442 0.8026 H 1 UNK 0.1450 29 H3 0.0777 0.9798 -1.7115 H 1 UNK 0.0334 30 H4 0.5784 2.4041 -0.7478 H 1 UNK 0.0334 31 H5 -1.4755 2.3262 0.4871 H 1 UNK 0.0815 32 H6 -1.8053 2.4503 -1.2279 H 1 UNK 0.0815 33 H7 -4.0151 1.5765 -0.7636 H 1 UNK 0.0846 34 H8 -2.7291 -1.0216 -1.5954 H 1 UNK 0.0846 35 H9 -4.0248 -1.0610 0.6803 H 1 UNK 0.0284 36 H10 -4.3887 -0.8261 -1.0125 H 1 UNK 0.0284 37 H11 -5.4417 -0.1535 0.2090 H 1 UNK 0.0284 38 H12 -3.2571 0.9419 2.0682 H 1 UNK 0.0284 39 H13 -4.6808 1.8197 1.5626 H 1 UNK 0.0284 40 H14 -3.0937 2.4976 1.2897 H 1 UNK 0.0284 41 H15 -2.2115 1.6636 -2.8457 H 1 UNK 0.0284 42 H16 -3.7858 0.9806 -2.5167 H 1 UNK 0.0284 43 H17 -2.7366 0.2297 -3.6950 H 1 UNK 0.0284 44 H18 -0.1302 0.3950 -2.0800 H 1 UNK 0.0284 45 H19 -0.6976 -1.0211 -2.9318 H 1 UNK 0.0284 46 H20 -0.3274 -1.1171 -1.2269 H 1 UNK 0.0284 47 H21 1.4219 -1.6797 -1.0174 H 1 UNK 0.0621 48 H22 -1.2641 -0.2362 1.8448 H 1 UNK 0.0621 49 H23 2.6236 -0.7789 1.6639 H 1 UNK 0.0636 50 H24 0.4190 -3.9032 -0.8528 H 1 UNK 0.0618 51 H25 -2.2808 -2.4524 2.0240 H 1 UNK 0.0618 52 H26 4.9808 -1.0965 1.0382 H 1 UNK 0.0619 53 H27 -1.4320 -4.2797 0.6710 H 1 UNK 0.0618 54 H28 4.2615 1.1057 -2.4261 H 1 UNK 0.0829 55 H29 5.7949 -0.1285 -1.0492 H 1 UNK 0.0633 @BOND 1 1 12 2 2 2 7 1 3 2 8 1 4 2 9 1 5 3 11 ar 6 3 24 ar 7 4 12 am 8 5 6 1 9 5 10 1 10 5 11 1 11 5 12 1 12 6 7 1 13 8 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 10 17 ar 18 10 18 ar 19 11 19 ar 20 17 20 ar 21 18 21 ar 22 19 22 ar 23 20 23 ar 24 21 23 ar 25 22 25 ar 26 24 25 ar 27 2 26 1 28 4 27 1 29 4 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 13 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 16 45 1 47 16 46 1 48 17 47 1 49 18 48 1 50 19 49 1 51 20 50 1 52 21 51 1 53 22 52 1 54 23 53 1 55 24 54 1 56 25 55 1 @MOLECULE FDBD00168 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6658 -0.1341 1.4612 O.2 1 UNK -0.2696 2 N 3.0943 -0.0513 0.1541 N.4 1 UNK 0.2414 3 N1 -0.3988 -0.3956 -0.6150 N.am 1 UNK -0.2807 4 C 1.9647 -0.7259 -0.4841 C.3 1 UNK 0.0463 5 C1 2.9035 1.3985 0.1306 C.3 1 UNK -0.0343 6 C2 4.3466 -0.4130 -0.5090 C.3 1 UNK -0.0343 7 C3 -1.7556 -0.1301 -0.3123 C.ar 1 UNK 0.0394 8 C4 0.6855 -0.3834 0.2600 C.2 1 UNK 0.2624 9 C5 -2.5858 -1.1738 0.0688 C.ar 1 UNK -0.0290 10 C6 -2.2323 1.1693 -0.4028 C.ar 1 UNK -0.0290 11 C7 4.0688 2.1164 0.7901 C.3 1 UNK -0.0245 12 C8 4.5916 -1.9108 -0.4404 C.3 1 UNK -0.0245 13 C9 -3.9233 -0.9124 0.3660 C.ar 1 UNK -0.0571 14 C10 -3.5698 1.4306 -0.1054 C.ar 1 UNK -0.0571 15 C11 -2.0884 -2.5795 0.1705 C.3 1 UNK -0.0379 16 C12 -1.3515 2.3053 -0.8116 C.3 1 UNK -0.0379 17 C13 -4.4152 0.3898 0.2790 C.ar 1 UNK -0.0611 18 H 3.1444 -0.3548 1.1266 H 1 UNK 0.2038 19 H1 -0.1976 -0.6145 -1.5535 H 1 UNK 0.1550 20 H2 2.1201 -1.7842 -0.4582 H 1 UNK 0.0913 21 H3 1.8838 -0.4025 -1.5009 H 1 UNK 0.0913 22 H4 2.0026 1.6406 0.6547 H 1 UNK 0.0812 23 H5 2.8433 1.7160 -0.8894 H 1 UNK 0.0812 24 H6 5.1559 0.0955 -0.0279 H 1 UNK 0.0812 25 H7 4.2801 -0.1272 -1.5380 H 1 UNK 0.0812 26 H8 4.1438 1.8101 1.8126 H 1 UNK 0.0281 27 H9 3.9081 3.1733 0.7452 H 1 UNK 0.0281 28 H10 4.9752 1.8713 0.2770 H 1 UNK 0.0281 29 H11 4.6609 -2.2144 0.5833 H 1 UNK 0.0281 30 H12 5.5054 -2.1462 -0.9449 H 1 UNK 0.0281 31 H13 3.7811 -2.4267 -0.9113 H 1 UNK 0.0281 32 H14 -4.5488 -1.6824 0.6502 H 1 UNK 0.0621 33 H15 -3.9339 2.3941 -0.1698 H 1 UNK 0.0621 34 H16 -1.0506 -2.6102 -0.0880 H 1 UNK 0.0278 35 H17 -2.6417 -3.2030 -0.5003 H 1 UNK 0.0278 36 H18 -2.2169 -2.9317 1.1727 H 1 UNK 0.0278 37 H19 -0.3642 1.9401 -1.0031 H 1 UNK 0.0278 38 H20 -1.3173 3.0307 -0.0258 H 1 UNK 0.0278 39 H21 -1.7424 2.7584 -1.6986 H 1 UNK 0.0278 40 H22 -5.4047 0.5833 0.4990 H 1 UNK 0.0618 @BOND 1 1 8 2 2 2 4 1 3 2 5 1 4 2 6 1 5 3 7 1 6 3 8 am 7 4 8 1 8 5 11 1 9 6 12 1 10 7 9 ar 11 7 10 ar 12 9 13 ar 13 9 15 1 14 10 14 ar 15 10 16 1 16 13 17 ar 17 14 17 ar 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1 39 16 39 1 40 17 40 1 @MOLECULE FDBD00169 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.8485 1.4894 0.2780 P.3 1 UNK 0.3712 2 P1 -0.4416 -1.6451 0.2688 P.3 1 UNK 0.3712 3 O -0.7693 -0.0608 -1.7228 O.3 1 UNK -0.3670 4 O1 -0.7658 2.5884 -0.9036 O.3 1 UNK -0.3217 5 O2 -2.4228 1.1387 0.3687 O.3 1 UNK -0.3217 6 O3 -2.0541 -1.6463 0.3978 O.3 1 UNK -0.3217 7 O4 -0.1644 -2.6878 -0.9348 O.3 1 UNK -0.3217 8 O5 -0.2174 1.9205 1.5697 O.2 1 UNK -0.2551 9 O6 0.2852 -1.9326 1.5484 O.2 1 UNK -0.2551 10 N 3.7235 0.4153 -0.0221 N.4 1 UNK 0.2186 11 C -0.0809 -0.0008 -0.4645 C.3 1 UNK 0.2719 12 C1 1.4170 0.1674 -0.7981 C.3 1 UNK 0.0393 13 C2 2.3390 0.2536 0.4144 C.3 1 UNK -0.0315 14 H -1.7207 -0.1670 -1.5661 H 1 UNK 0.2117 15 H1 -1.1545 3.4226 -0.5971 H 1 UNK 0.2198 16 H2 -2.8995 1.8893 0.7563 H 1 UNK 0.2198 17 H3 -2.3471 -2.4876 0.7816 H 1 UNK 0.2198 18 H4 -0.3342 -3.5913 -0.6254 H 1 UNK 0.2198 19 H5 4.3328 0.4721 0.7939 H 1 UNK 0.1994 20 H6 3.8093 1.2709 -0.5707 H 1 UNK 0.1994 21 H7 3.9952 -0.3842 -0.5943 H 1 UNK 0.1994 22 H8 1.5319 1.0659 -1.3677 H 1 UNK 0.0357 23 H9 1.7061 -0.7129 -1.3332 H 1 UNK 0.0357 24 H10 2.0566 1.0925 1.0155 H 1 UNK 0.0814 25 H11 2.2535 -0.6470 0.9858 H 1 UNK 0.0814 @BOND 1 1 4 1 2 1 5 1 3 1 8 2 4 1 11 1 5 2 6 1 6 2 7 1 7 2 9 2 8 2 11 1 9 3 11 1 10 10 13 1 11 11 12 1 12 12 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 6 17 1 17 7 18 1 18 10 19 1 19 10 20 1 20 10 21 1 21 12 22 1 22 12 23 1 23 13 24 1 24 13 25 1 @MOLECULE FDBD00170 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4858 -5.2796 0.7140 Cl 1 UNK -0.0835 2 O -0.0065 1.0869 0.0987 O.3 1 UNK -0.3642 3 N 4.8531 0.8963 0.7161 N.4 1 UNK 0.2353 4 C 3.6632 0.2873 0.1057 C.3 1 UNK -0.0188 5 C1 3.9651 0.3876 -1.3910 C.3 1 UNK -0.0048 6 C2 5.4856 0.4410 -1.4922 C.3 1 UNK -0.0074 7 C3 5.9828 0.3752 -0.0576 C.3 1 UNK -0.0317 8 C4 2.3656 0.9978 0.4694 C.3 1 UNK 0.0138 9 C5 1.1877 0.4172 -0.2839 C.3 1 UNK 0.0543 10 C6 4.9929 0.5939 2.1354 C.3 1 UNK -0.0428 11 C7 -1.1375 0.5693 -0.5883 C.3 1 UNK 0.1165 12 C8 -1.2269 -0.9237 -0.2557 C.ar 1 UNK -0.0116 13 C9 -2.4062 1.3132 -0.1522 C.ar 1 UNK -0.0117 14 C10 -0.8479 0.8918 -2.0679 C.3 1 UNK -0.0274 15 C11 -1.7608 -1.7749 -1.1942 C.ar 1 UNK -0.0541 16 C12 -0.7691 -1.3526 0.9678 C.ar 1 UNK -0.0541 17 C13 -3.6092 0.9303 -0.6950 C.ar 1 UNK -0.0555 18 C14 -2.2868 2.3315 0.7627 C.ar 1 UNK -0.0555 19 C15 -1.8416 -3.1341 -0.8918 C.ar 1 UNK -0.0430 20 C16 -0.8499 -2.7118 1.2705 C.ar 1 UNK -0.0430 21 C17 -4.7629 1.6067 -0.2985 C.ar 1 UNK -0.0614 22 C18 -3.4405 3.0079 1.1589 C.ar 1 UNK -0.0614 23 C19 -1.3862 -3.6026 0.3407 C.ar 1 UNK 0.0410 24 C20 -4.6785 2.6455 0.6285 C.ar 1 UNK -0.0617 25 H 4.7935 1.9141 0.6848 H 1 UNK 0.2033 26 H1 3.4991 -0.7130 0.4482 H 1 UNK 0.0852 27 H2 3.5307 1.2748 -1.8023 H 1 UNK 0.0322 28 H3 3.5578 -0.4381 -1.9363 H 1 UNK 0.0322 29 H4 5.7990 1.3526 -1.9565 H 1 UNK 0.0319 30 H5 5.8752 -0.3582 -2.0876 H 1 UNK 0.0319 31 H6 6.2078 -0.6322 0.2240 H 1 UNK 0.0814 32 H7 6.8862 0.9272 0.0977 H 1 UNK 0.0814 33 H8 2.4570 2.0357 0.2260 H 1 UNK 0.0342 34 H9 2.1925 0.8672 1.5172 H 1 UNK 0.0342 35 H10 1.3428 0.5406 -1.3354 H 1 UNK 0.0562 36 H11 1.0986 -0.6236 -0.0521 H 1 UNK 0.0562 37 H12 5.0637 -0.4654 2.2691 H 1 UNK 0.0778 38 H13 4.1398 0.9640 2.6646 H 1 UNK 0.0778 39 H14 5.8779 1.0611 2.5141 H 1 UNK 0.0778 40 H15 0.0364 0.3758 -2.3789 H 1 UNK 0.0264 41 H16 -0.7044 1.9460 -2.1817 H 1 UNK 0.0264 42 H17 -1.6747 0.5774 -2.6699 H 1 UNK 0.0264 43 H18 -2.0944 -1.4160 -2.1024 H 1 UNK 0.0622 44 H19 -0.3744 -0.6836 1.6472 H 1 UNK 0.0622 45 H20 -3.6580 0.1601 -1.3802 H 1 UNK 0.0621 46 H21 -1.3648 2.5898 1.1478 H 1 UNK 0.0621 47 H22 -2.2383 -3.7931 -1.5798 H 1 UNK 0.0632 48 H23 -0.5129 -3.0583 2.1823 H 1 UNK 0.0632 49 H24 -5.6789 1.3385 -0.6910 H 1 UNK 0.0618 50 H25 -3.3781 3.7766 1.8446 H 1 UNK 0.0618 51 H26 -5.5320 3.1459 0.9219 H 1 UNK 0.0618 @BOND 1 1 23 1 2 2 9 1 3 2 11 1 4 3 4 1 5 3 7 1 6 3 10 1 7 4 5 1 8 4 8 1 9 5 6 1 10 6 7 1 11 8 9 1 12 11 12 1 13 11 13 1 14 11 14 1 15 12 15 ar 16 12 16 ar 17 13 17 ar 18 13 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 23 ar 25 21 24 ar 26 22 24 ar 27 3 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 10 39 1 42 14 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 24 51 1 @MOLECULE FDBD00171 88 91 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2652 -1.1437 -0.9900 O.3 1 UNK -0.3401 2 O1 -1.3934 -1.1093 0.6637 O.3 1 UNK -0.3401 3 O2 2.9981 -0.3600 1.3563 O.3 1 UNK -0.3405 4 O3 4.6829 -0.3175 -0.3112 O.3 1 UNK -0.3401 5 O4 -3.4533 -3.2637 -1.3430 O.3 1 UNK -0.3834 6 O5 -2.0402 0.0436 -1.9031 O.3 1 UNK -0.3840 7 O6 1.7705 -3.5890 -0.9058 O.3 1 UNK -0.3864 8 O7 6.9194 2.5799 -0.1843 O.3 1 UNK -0.3407 9 O8 4.5933 -3.1175 -0.4762 O.3 1 UNK -0.3841 10 O9 -5.1346 2.6282 -0.1463 O.3 1 UNK -0.3832 11 O10 -7.6476 0.9927 -2.2405 O.3 1 UNK -0.3861 12 O11 6.9404 -1.2810 1.2156 O.3 1 UNK -0.3864 13 O12 -9.3827 1.8465 -0.3537 O.3 1 UNK -0.3848 14 O13 1.5226 1.9058 1.7326 O.3 1 UNK -0.3924 15 O14 9.4349 -0.0310 0.2692 O.3 1 UNK -0.3841 16 O15 9.2208 2.7878 0.1392 O.3 1 UNK -0.3649 17 O16 4.7528 3.7761 -1.3804 O.3 1 UNK -0.3924 18 O17 -8.7829 1.4372 2.8322 O.3 1 UNK -0.3906 19 N -4.1615 0.0290 0.1513 N.4 1 UNK 0.2399 20 C -3.7950 -1.3937 0.1681 C.3 1 UNK 0.0337 21 C1 -3.4206 -1.8392 -1.2587 C.3 1 UNK 0.1304 22 C2 1.2774 -1.4133 -0.0230 C.3 1 UNK 0.1184 23 C3 -2.0251 -1.3649 -1.6724 C.3 1 UNK 0.1370 24 C4 -2.6417 -1.5918 1.1760 C.3 1 UNK 0.1039 25 C5 -0.9954 -1.6744 -0.5839 C.3 1 UNK 0.1886 26 C6 2.3388 -2.2966 -0.6817 C.3 1 UNK 0.1144 27 C7 1.8873 -0.1017 0.4899 C.3 1 UNK 0.1134 28 C8 -5.5236 0.2054 -0.3568 C.3 1 UNK 0.0261 29 C9 3.5588 -2.4382 0.2265 C.3 1 UNK 0.1341 30 C10 4.0566 -1.0788 0.7198 C.3 1 UNK 0.1884 31 C11 -5.6755 1.6091 -0.9870 C.3 1 UNK 0.1297 32 C12 5.7156 0.5137 0.2119 C.3 1 UNK 0.1184 33 C13 -7.1474 1.9211 -1.2770 C.3 1 UNK 0.1163 34 C14 7.0333 -0.2614 0.2196 C.3 1 UNK 0.1144 35 C15 -2.5085 -3.0324 1.6741 C.3 1 UNK -0.0332 36 C16 5.8327 1.7756 -0.6461 C.3 1 UNK 0.1134 37 C17 -6.5691 -0.0872 0.6926 C.2 1 UNK -0.0300 38 C18 -8.0015 1.8418 0.0024 C.3 1 UNK 0.1070 39 C19 0.8821 0.7239 1.2884 C.3 1 UNK 0.0730 40 C20 8.2134 0.6564 0.5391 C.3 1 UNK 0.1339 41 C21 -7.6875 0.6410 0.8692 C.2 1 UNK -0.0124 42 C22 8.1787 1.9242 -0.3142 C.3 1 UNK 0.1854 43 C23 4.5684 2.6261 -0.5750 C.3 1 UNK 0.0730 44 C24 -8.6567 0.3212 1.9723 C.3 1 UNK 0.0679 45 H -4.3319 -3.5828 -1.0839 H 1 UNK 0.2102 46 H1 -2.6904 0.2514 -2.5923 H 1 UNK 0.2101 47 H2 0.9948 -3.5056 -1.4823 H 1 UNK 0.2100 48 H3 4.2651 -3.9771 -0.7833 H 1 UNK 0.2101 49 H4 -4.2026 2.4335 0.0392 H 1 UNK 0.2102 50 H5 -7.1102 1.0421 -3.0465 H 1 UNK 0.2100 51 H6 6.1917 -1.8635 1.0131 H 1 UNK 0.2100 52 H7 -9.5710 2.6197 -0.9083 H 1 UNK 0.2103 53 H8 0.8950 2.4416 2.2425 H 1 UNK 0.2095 54 H9 9.4753 -0.8401 0.8027 H 1 UNK 0.2101 55 H10 9.2190 3.6016 -0.3887 H 1 UNK 0.2126 56 H11 3.9553 4.3271 -1.3446 H 1 UNK 0.2095 57 H12 -9.4088 1.2284 3.5432 H 1 UNK 0.2098 58 H13 -3.5114 0.5354 -0.4499 H 1 UNK 0.2025 59 H14 -4.1168 0.3909 1.1039 H 1 UNK 0.2025 60 H15 -4.6152 -2.0041 0.4836 H 1 UNK 0.0903 61 H16 -4.1362 -1.3969 -1.9199 H 1 UNK 0.0679 62 H17 0.8618 -1.9219 0.8217 H 1 UNK 0.0651 63 H18 -1.7530 -1.8833 -2.5680 H 1 UNK 0.0672 64 H19 -2.9046 -0.9992 2.0273 H 1 UNK 0.0652 65 H20 -0.9206 -2.7335 -0.4515 H 1 UNK 0.0938 66 H21 2.6495 -1.8513 -1.6037 H 1 UNK 0.0648 67 H22 2.1946 0.4398 -0.3803 H 1 UNK 0.0647 68 H23 -5.6932 -0.5165 -1.1282 H 1 UNK 0.0924 69 H24 3.2735 -3.0053 1.0878 H 1 UNK 0.0671 70 H25 4.8188 -1.2585 1.4489 H 1 UNK 0.0938 71 H26 -5.1258 1.5982 -1.9049 H 1 UNK 0.0681 72 H27 5.4830 0.8027 1.2155 H 1 UNK 0.0651 73 H28 -7.2091 2.9191 -1.6578 H 1 UNK 0.0651 74 H29 7.1999 -0.6844 -0.7490 H 1 UNK 0.0648 75 H30 -2.2450 -3.6697 0.8560 H 1 UNK 0.0257 76 H31 -3.4404 -3.3534 2.0905 H 1 UNK 0.0257 77 H32 -1.7470 -3.0815 2.4241 H 1 UNK 0.0257 78 H33 5.9896 1.4547 -1.6547 H 1 UNK 0.0647 79 H34 -6.4166 -0.8969 1.3140 H 1 UNK 0.0630 80 H35 -7.7613 2.7010 0.5931 H 1 UNK 0.0668 81 H36 0.0485 0.9769 0.6671 H 1 UNK 0.0584 82 H37 0.5297 0.1608 2.1272 H 1 UNK 0.0584 83 H38 8.1474 0.9291 1.5717 H 1 UNK 0.0671 84 H39 8.3178 1.6731 -1.3450 H 1 UNK 0.0935 85 H40 3.7338 2.0625 -0.9367 H 1 UNK 0.0584 86 H41 4.3782 2.9151 0.4375 H 1 UNK 0.0584 87 H42 -9.6117 0.0871 1.5503 H 1 UNK 0.0605 88 H43 -8.2958 -0.5177 2.5299 H 1 UNK 0.0605 @BOND 1 1 22 1 2 1 25 1 3 2 24 1 4 2 25 1 5 3 27 1 6 3 30 1 7 4 30 1 8 4 32 1 9 5 21 1 10 6 23 1 11 7 26 1 12 8 36 1 13 8 42 1 14 9 29 1 15 10 31 1 16 11 33 1 17 12 34 1 18 13 38 1 19 14 39 1 20 15 40 1 21 16 42 1 22 17 43 1 23 18 44 1 24 19 20 1 25 19 28 1 26 20 21 1 27 20 24 1 28 21 23 1 29 22 26 1 30 22 27 1 31 23 25 1 32 24 35 1 33 26 29 1 34 27 39 1 35 28 31 1 36 28 37 1 37 29 30 1 38 31 33 1 39 32 34 1 40 32 36 1 41 33 38 1 42 34 40 1 43 36 43 1 44 37 41 2 45 38 41 1 46 40 42 1 47 41 44 1 48 5 45 1 49 6 46 1 50 7 47 1 51 9 48 1 52 10 49 1 53 11 50 1 54 12 51 1 55 13 52 1 56 14 53 1 57 15 54 1 58 16 55 1 59 17 56 1 60 18 57 1 61 19 58 1 62 19 59 1 63 20 60 1 64 21 61 1 65 22 62 1 66 23 63 1 67 24 64 1 68 25 65 1 69 26 66 1 70 27 67 1 71 28 68 1 72 29 69 1 73 30 70 1 74 31 71 1 75 32 72 1 76 33 73 1 77 34 74 1 78 35 75 1 79 35 76 1 80 35 77 1 81 36 78 1 82 37 79 1 83 38 80 1 84 39 81 1 85 39 82 1 86 40 83 1 87 42 84 1 88 43 85 1 89 43 86 1 90 44 87 1 91 44 88 1 @MOLECULE FDBD00172 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3927 0.8058 -1.4661 O.3 1 UNK -0.3878 2 O1 4.4969 1.3236 0.2106 O.3 1 UNK -0.4951 3 N 0.0477 -3.0183 -0.0507 N.4 1 UNK 0.2314 4 C -1.7711 0.3789 -0.1540 C.3 1 UNK 0.0777 5 C1 -0.7728 -0.6898 0.2947 C.3 1 UNK 0.0529 6 C2 -1.7062 1.5986 0.7781 C.3 1 UNK -0.0232 7 C3 -3.1962 -0.1955 -0.2056 C.3 1 UNK -0.0232 8 C4 -2.7527 2.6566 0.4237 C.3 1 UNK -0.0504 9 C5 -4.2368 0.8680 -0.5593 C.3 1 UNK -0.0504 10 C6 -4.1581 2.0656 0.3820 C.3 1 UNK -0.0529 11 C7 -0.8659 -1.9878 -0.5357 C.3 1 UNK -0.0228 12 C8 0.6500 -0.1464 0.2719 C.ar 1 UNK -0.0363 13 C9 1.3498 -0.0639 1.4573 C.ar 1 UNK -0.0546 14 C10 1.1931 0.2459 -0.9336 C.ar 1 UNK -0.0546 15 C11 -0.0169 -4.2049 -0.9044 C.3 1 UNK -0.0433 16 C12 -0.2642 -3.3703 1.3350 C.3 1 UNK -0.0433 17 C13 2.6525 0.4340 1.4364 C.ar 1 UNK -0.0197 18 C14 2.4960 0.7437 -0.9546 C.ar 1 UNK -0.0197 19 C15 3.2259 0.8377 0.2305 C.ar 1 UNK 0.1201 20 C16 5.0217 1.7183 -1.0561 C.3 1 UNK 0.0788 21 H -0.4939 1.1696 -1.4411 H 1 UNK 0.2102 22 H1 0.9970 -2.6466 -0.0844 H 1 UNK 0.2028 23 H2 -1.0356 -0.9447 1.3001 H 1 UNK 0.0429 24 H3 -0.7335 2.0380 0.7026 H 1 UNK 0.0293 25 H4 -1.9063 1.2609 1.7735 H 1 UNK 0.0293 26 H5 -3.4364 -0.6071 0.7524 H 1 UNK 0.0293 27 H6 -3.2203 -0.9446 -0.9693 H 1 UNK 0.0293 28 H7 -2.5201 3.0668 -0.5368 H 1 UNK 0.0266 29 H8 -2.7310 3.4144 1.1788 H 1 UNK 0.0266 30 H9 -5.2129 0.4353 -0.4898 H 1 UNK 0.0266 31 H10 -4.0405 1.2106 -1.5538 H 1 UNK 0.0266 32 H11 -4.8409 2.8174 0.0451 H 1 UNK 0.0265 33 H12 -4.4105 1.7335 1.3673 H 1 UNK 0.0265 34 H13 -1.8672 -2.3611 -0.4808 H 1 UNK 0.0821 35 H14 -0.5928 -1.7539 -1.5435 H 1 UNK 0.0821 36 H15 0.9172 -0.3653 2.3444 H 1 UNK 0.0622 37 H16 0.6451 0.1724 -1.8050 H 1 UNK 0.0622 38 H17 -1.0078 -4.6080 -0.8804 H 1 UNK 0.0777 39 H18 0.6754 -4.9388 -0.5480 H 1 UNK 0.0777 40 H19 0.2344 -3.9356 -1.9090 H 1 UNK 0.0777 41 H20 -1.2583 -3.7625 1.3883 H 1 UNK 0.0777 42 H21 -0.1917 -2.4975 1.9497 H 1 UNK 0.0777 43 H22 0.4294 -4.1083 1.6803 H 1 UNK 0.0777 44 H23 3.1923 0.5038 2.3132 H 1 UNK 0.0654 45 H24 2.9199 1.0424 -1.8468 H 1 UNK 0.0654 46 H25 6.0214 2.0788 -0.9313 H 1 UNK 0.0660 47 H26 4.4116 2.4944 -1.4688 H 1 UNK 0.0660 48 H27 5.0257 0.8777 -1.7181 H 1 UNK 0.0660 @BOND 1 1 4 1 2 2 19 1 3 2 20 1 4 3 11 1 5 3 15 1 6 3 16 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 11 1 11 5 12 1 12 6 8 1 13 7 9 1 14 8 10 1 15 9 10 1 16 12 13 ar 17 12 14 ar 18 13 17 ar 19 14 18 ar 20 17 19 ar 21 18 19 ar 22 1 21 1 23 3 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 20 46 1 48 20 47 1 49 20 48 1 @MOLECULE FDBD00173 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.0658 -17.0123 -0.2292 C.ar 1 UNK 0.0000 2 C1 12.1219 -18.3507 0.1723 C.ar 1 UNK 0.0000 3 C2 13.3671 -18.9709 0.2989 C.ar 1 UNK 0.0000 4 C3 14.5484 -18.2740 0.0322 C.ar 1 UNK 0.0000 5 C4 14.4854 -16.9368 -0.3789 C.ar 1 UNK 0.0000 6 C5 13.2417 -16.3110 -0.5035 C.ar 1 UNK 0.0000 7 C6 15.8739 -19.0213 0.2091 C.3 1 UNK 0.0000 8 C7 17.1223 -18.1984 -0.1781 C.3 1 UNK 0.0000 9 C8 16.9285 -16.7080 0.1658 C.3 1 UNK 0.0000 10 C9 15.7621 -16.1555 -0.6936 C.3 1 UNK 0.0000 11 C10 18.1980 -15.8910 -0.1662 C.3 1 UNK 0.0000 12 C11 17.9696 -14.4052 0.1726 C.3 1 UNK 0.0000 13 C12 16.8637 -13.8348 -0.7358 C.3 1 UNK 0.0000 14 C13 15.5671 -14.6350 -0.4611 C.3 1 UNK 0.0000 15 O 10.9618 -19.0795 0.4492 O.3 1 UNK 0.0000 16 S 9.5352 -18.2968 0.2881 S.3 1 UNK 0.0000 17 O1 9.3675 -17.8346 -1.0942 O.3 1 UNK -0.3300 18 O2 9.4839 -17.1637 1.1920 O.2 1 UNK -0.3300 19 O3 8.4555 -19.2077 0.6139 O.2 1 UNK -0.3300 20 C14 17.5968 -14.1916 1.6554 C.3 1 UNK 0.0000 21 C15 19.4863 -16.2513 0.6056 C.3 1 UNK 0.0000 22 C16 20.3688 -14.9804 0.5046 C.3 1 UNK 0.0000 23 C17 19.3865 -13.9579 0.0053 C.2 1 UNK 0.0000 24 O4 19.7115 -12.9071 -0.5222 O.2 1 UNK 0.0000 25 Na 6.9930 -16.9017 -0.0019 Na 1 UNK 0.0000 26 H 11.1523 -16.5414 -0.3231 H 1 UNK 0.0000 27 H1 13.4153 -19.9587 0.5938 H 1 UNK 0.0000 28 H2 13.1922 -15.3238 -0.8003 H 1 UNK 0.0000 29 H3 15.8481 -19.8992 -0.4020 H 1 UNK 0.0000 30 H4 15.9641 -19.2439 1.2518 H 1 UNK 0.0000 31 H5 17.2934 -18.2957 -1.2298 H 1 UNK 0.0000 32 H6 17.9606 -18.5699 0.3734 H 1 UNK 0.0000 33 H7 16.7231 -16.6217 1.2123 H 1 UNK 0.0000 34 H8 15.9991 -16.2847 -1.7290 H 1 UNK 0.0000 35 H9 18.3480 -16.1153 -1.2016 H 1 UNK 0.0000 36 H10 17.1457 -13.9398 -1.7626 H 1 UNK 0.0000 37 H11 16.7119 -12.7953 -0.5326 H 1 UNK 0.0000 38 H12 15.2719 -14.4761 0.5550 H 1 UNK 0.0000 39 H13 14.8161 -14.2905 -1.1410 H 1 UNK 0.0000 40 H14 16.5854 -14.5012 1.8170 H 1 UNK 0.0000 41 H15 17.6964 -13.1553 1.9025 H 1 UNK 0.0000 42 H16 18.2502 -14.7703 2.2744 H 1 UNK 0.0000 43 H17 19.9760 -17.0885 0.1538 H 1 UNK 0.0000 44 H18 19.2883 -16.5292 1.6197 H 1 UNK 0.0000 45 H19 21.1722 -15.1188 -0.1884 H 1 UNK 0.0000 46 H20 20.8434 -14.7100 1.4247 H 1 UNK 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 15 1 5 3 4 ar 6 4 5 ar 7 4 7 1 8 5 6 ar 9 5 10 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 11 1 14 10 14 1 15 11 12 1 16 11 21 1 17 12 13 1 18 12 20 1 19 12 23 1 20 13 14 1 21 15 16 1 22 16 17 1 23 16 18 2 24 16 19 2 25 21 22 1 26 22 23 1 27 23 24 2 28 1 26 1 29 3 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 @MOLECULE FDBD00174 70 71 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.9088 -0.9301 3.4849 F 1 UNK -0.1659 2 F1 -2.1088 0.1940 3.0375 F 1 UNK -0.1659 3 F2 -3.8419 0.3584 1.7345 F 1 UNK -0.1659 4 O 5.0953 1.0098 2.2479 O.3 1 UNK -0.3914 5 O1 6.2640 -0.5140 -0.7665 O.3 1 UNK -0.3911 6 O2 2.4118 -3.6217 -2.9998 O.3 1 UNK -0.3844 7 O3 -0.4824 -2.2295 -1.3186 O.3 1 UNK -0.4891 8 O4 -2.7902 2.0557 -2.3196 O.3 1 UNK -0.4619 9 O5 -2.9552 3.2523 -0.3540 O.2 1 UNK -0.2508 10 C 3.3138 1.0119 0.5545 C.3 1 UNK -0.0029 11 C1 3.9225 -0.1686 -0.2195 C.3 1 UNK 0.0087 12 C2 4.5554 1.7016 1.1283 C.3 1 UNK 0.0613 13 C3 5.1962 0.4217 -0.8505 C.3 1 UNK 0.0641 14 C4 5.5455 1.6776 -0.0359 C.3 1 UNK 0.0001 15 C5 2.3095 0.5877 1.6148 C.3 1 UNK -0.0290 16 C6 3.0015 -0.7494 -1.2466 C.2 1 UNK -0.0795 17 C7 1.7929 1.7707 2.3777 C.2 1 UNK -0.0876 18 C8 2.6145 -2.0334 -1.2618 C.2 1 UNK -0.0562 19 C9 1.6905 -2.6145 -2.2952 C.3 1 UNK 0.1073 20 C10 0.7301 2.4964 1.9999 C.2 1 UNK -0.0879 21 C11 -0.0734 2.2120 0.7643 C.3 1 UNK -0.0343 22 C12 0.4547 -3.2419 -1.6553 C.3 1 UNK 0.1189 23 C13 -0.0809 3.3795 -0.2313 C.3 1 UNK -0.0395 24 C14 -0.8402 3.1025 -1.5306 C.3 1 UNK 0.0452 25 C15 -1.3025 -2.4759 -0.2477 C.ar 1 UNK 0.1212 26 C16 -2.3076 2.8241 -1.3003 C.2 1 UNK 0.3073 27 C17 -1.7704 -1.4174 0.5308 C.ar 1 UNK -0.0083 28 C18 -1.6683 -3.7855 0.0635 C.ar 1 UNK -0.0199 29 C19 -4.1839 1.7391 -2.2465 C.3 1 UNK 0.0975 30 C20 -2.6039 -1.6684 1.6207 C.ar 1 UNK 0.0583 31 C21 -2.5020 -4.0366 1.1533 C.ar 1 UNK -0.0578 32 C22 -2.9697 -2.9780 1.9319 C.ar 1 UNK -0.0499 33 C23 -4.4215 0.3755 -2.8776 C.3 1 UNK -0.0280 34 C24 -4.9827 2.8317 -2.9406 C.3 1 UNK -0.0280 35 C25 -3.1040 -0.5371 2.4534 C.3 1 UNK 0.4175 36 H 4.4586 1.0319 2.9794 H 1 UNK 0.2098 37 H1 6.0415 -1.3056 -1.2811 H 1 UNK 0.2098 38 H2 3.1988 -3.2293 -3.4091 H 1 UNK 0.2104 39 H3 2.7227 1.6577 -0.0606 H 1 UNK 0.0335 40 H4 4.1223 -0.9989 0.4251 H 1 UNK 0.0372 41 H5 4.3318 2.6840 1.4886 H 1 UNK 0.0597 42 H6 5.0406 0.6537 -1.8834 H 1 UNK 0.0600 43 H7 6.5496 1.6187 0.3290 H 1 UNK 0.0315 44 H8 5.4798 2.5653 -0.6296 H 1 UNK 0.0315 45 H9 2.7853 -0.0862 2.2963 H 1 UNK 0.0311 46 H10 1.4839 0.1121 1.1280 H 1 UNK 0.0311 47 H11 2.6433 -0.1253 -1.9863 H 1 UNK 0.0573 48 H12 2.2837 2.0423 3.2439 H 1 UNK 0.0569 49 H13 2.9714 -2.6580 -0.5219 H 1 UNK 0.0596 50 H14 1.3585 -1.8347 -2.9483 H 1 UNK 0.0672 51 H15 0.4493 3.2942 2.5912 H 1 UNK 0.0569 52 H16 -1.0824 2.0055 1.0544 H 1 UNK 0.0307 53 H17 0.3814 1.3772 0.2733 H 1 UNK 0.0307 54 H18 0.0060 -3.9252 -2.3457 H 1 UNK 0.0726 55 H19 0.7444 -3.7631 -0.7669 H 1 UNK 0.0726 56 H20 0.9333 3.6125 -0.4804 H 1 UNK 0.0273 57 H21 -0.5901 4.1872 0.2517 H 1 UNK 0.0273 58 H22 -0.4013 2.2519 -2.0089 H 1 UNK 0.0378 59 H23 -0.7692 3.9793 -2.1397 H 1 UNK 0.0378 60 H24 -1.4999 -0.4485 0.3004 H 1 UNK 0.0660 61 H25 -1.3221 -4.5687 -0.5126 H 1 UNK 0.0654 62 H26 -4.5071 1.6914 -1.2276 H 1 UNK 0.0728 63 H27 -2.7727 -5.0055 1.3835 H 1 UNK 0.0619 64 H28 -3.5864 -3.1637 2.7383 H 1 UNK 0.0623 65 H29 -4.1059 0.3957 -3.8998 H 1 UNK 0.0265 66 H30 -5.4636 0.1375 -2.8307 H 1 UNK 0.0265 67 H31 -3.8620 -0.3658 -2.3462 H 1 UNK 0.0265 68 H32 -4.6783 2.9006 -3.9641 H 1 UNK 0.0265 69 H33 -4.8064 3.7673 -2.4523 H 1 UNK 0.0265 70 H34 -6.0253 2.5958 -2.8937 H 1 UNK 0.0265 @BOND 1 1 35 1 2 2 35 1 3 3 35 1 4 4 12 1 5 5 13 1 6 6 19 1 7 7 22 1 8 7 25 1 9 8 26 1 10 8 29 1 11 9 26 2 12 10 11 1 13 10 12 1 14 10 15 1 15 11 13 1 16 11 16 1 17 12 14 1 18 13 14 1 19 15 17 1 20 16 18 2 21 17 20 2 22 18 19 1 23 19 22 1 24 20 21 1 25 21 23 1 26 23 24 1 27 24 26 1 28 25 27 ar 29 25 28 ar 30 27 30 ar 31 28 31 ar 32 29 33 1 33 29 34 1 34 30 32 ar 35 30 35 1 36 31 32 ar 37 4 36 1 38 5 37 1 39 6 38 1 40 10 39 1 41 11 40 1 42 12 41 1 43 13 42 1 44 14 43 1 45 14 44 1 46 15 45 1 47 15 46 1 48 16 47 1 49 17 48 1 50 18 49 1 51 19 50 1 52 20 51 1 53 21 52 1 54 21 53 1 55 22 54 1 56 22 55 1 57 23 56 1 58 23 57 1 59 24 58 1 60 24 59 1 61 27 60 1 62 28 61 1 63 29 62 1 64 31 63 1 65 32 64 1 66 33 65 1 67 33 66 1 68 33 67 1 69 34 68 1 70 34 69 1 71 34 70 1 @MOLECULE FDBD00175 71 76 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.1834 -0.2652 1.0408 F 1 UNK -0.2377 2 O -2.1228 -0.9275 0.5409 O.3 1 UNK -0.3314 3 O1 -2.4051 -2.6623 -1.0183 O.3 1 UNK -0.3420 4 O2 1.4131 2.7413 -0.7708 O.3 1 UNK -0.3886 5 O3 -4.0419 0.2063 -1.8275 O.2 1 UNK -0.2906 6 O4 -4.7467 1.9447 0.1927 O.3 1 UNK -0.4570 7 O5 6.8975 -0.3191 2.2888 O.2 1 UNK -0.2879 8 O6 -4.1943 3.7239 1.5590 O.2 1 UNK -0.2512 9 C -0.6496 0.4119 -0.9254 C.3 1 UNK 0.0123 10 C1 0.3195 -0.7891 -1.0233 C.3 1 UNK -0.0241 11 C2 -1.9876 -0.3505 -0.7550 C.3 1 UNK 0.1651 12 C3 1.7761 -0.3761 -1.2780 C.3 1 UNK 0.0004 13 C4 -1.8770 -1.5385 -1.7138 C.3 1 UNK 0.0988 14 C5 2.2618 0.5290 -0.0931 C.3 1 UNK 0.1526 15 C6 -0.3740 -1.7309 -2.0101 C.3 1 UNK -0.0195 16 C7 -0.2019 1.2640 0.2767 C.3 1 UNK -0.0150 17 C8 1.2779 1.7050 0.1894 C.3 1 UNK 0.0910 18 C9 3.7864 0.9176 -0.2329 C.3 1 UNK 0.0443 19 C10 2.6678 -1.6222 -1.4277 C.3 1 UNK -0.0432 20 C11 -0.7040 1.2670 -2.2205 C.3 1 UNK -0.0561 21 C12 -2.5530 -2.2756 0.3451 C.3 1 UNK 0.1718 22 C13 -3.2179 0.4836 -0.9574 C.2 1 UNK 0.2051 23 C14 4.1426 -1.2628 -1.5636 C.3 1 UNK -0.0301 24 C15 4.5764 -0.3838 -0.4184 C.2 1 UNK -0.0532 25 C16 -4.0209 -2.4160 0.7807 C.3 1 UNK 0.0015 26 C17 -1.7493 -3.2144 1.2503 C.3 1 UNK 0.0015 27 C18 4.0949 1.8380 -1.4361 C.3 1 UNK -0.0493 28 C19 4.2517 1.6709 1.0051 C.2 1 UNK -0.0674 29 C20 -4.0316 -3.5240 1.8291 C.3 1 UNK -0.0480 30 C21 -2.6504 -3.4456 2.4539 C.3 1 UNK -0.0480 31 C22 -3.3800 1.6738 -0.0360 C.3 1 UNK 0.1531 32 C23 5.5701 -0.7755 0.3946 C.2 1 UNK -0.0148 33 C24 5.2392 1.2853 1.8191 C.2 1 UNK -0.0180 34 C25 5.9783 0.0366 1.5590 C.2 1 UNK 0.1787 35 C26 -5.0235 3.0062 1.0165 C.2 1 UNK 0.3043 36 C27 -6.5052 3.1741 1.1663 C.3 1 UNK 0.0332 37 H 2.3423 3.0150 -0.8225 H 1 UNK 0.2099 38 H1 0.4804 -1.3168 -0.1065 H 1 UNK 0.0312 39 H2 1.8423 0.1788 -2.1905 H 1 UNK 0.0336 40 H3 -2.4054 -1.4009 -2.6340 H 1 UNK 0.0631 41 H4 -0.0792 -2.7452 -1.8395 H 1 UNK 0.0294 42 H5 -0.1238 -1.5184 -3.0285 H 1 UNK 0.0294 43 H6 -0.3340 0.6894 1.1696 H 1 UNK 0.0297 44 H7 -0.7999 2.1513 0.2795 H 1 UNK 0.0297 45 H8 1.5552 2.0771 1.1535 H 1 UNK 0.0626 46 H9 2.3628 -2.1612 -2.3003 H 1 UNK 0.0272 47 H10 2.5546 -2.2148 -0.5440 H 1 UNK 0.0272 48 H11 -1.0169 0.6540 -3.0398 H 1 UNK 0.0236 49 H12 0.2672 1.6670 -2.4249 H 1 UNK 0.0236 50 H13 -1.3997 2.0693 -2.0892 H 1 UNK 0.0236 51 H14 4.2951 -0.7416 -2.4856 H 1 UNK 0.0310 52 H15 4.7220 -2.1623 -1.5498 H 1 UNK 0.0310 53 H16 -4.6343 -2.6850 -0.0537 H 1 UNK 0.0317 54 H17 -4.4087 -1.4979 1.1700 H 1 UNK 0.0317 55 H18 -0.8294 -2.7565 1.5488 H 1 UNK 0.0317 56 H19 -1.4851 -4.1270 0.7582 H 1 UNK 0.0317 57 H20 3.7870 1.3573 -2.3411 H 1 UNK 0.0242 58 H21 5.1462 2.0329 -1.4757 H 1 UNK 0.0242 59 H22 3.5650 2.7608 -1.3243 H 1 UNK 0.0242 60 H23 3.7649 2.5514 1.2348 H 1 UNK 0.0583 61 H24 -4.1898 -4.4788 1.3728 H 1 UNK 0.0267 62 H25 -4.8171 -3.4072 2.5462 H 1 UNK 0.0267 63 H26 -2.5859 -2.6319 3.1457 H 1 UNK 0.0267 64 H27 -2.3899 -4.3173 3.0172 H 1 UNK 0.0267 65 H28 -2.9026 1.4626 0.8980 H 1 UNK 0.0779 66 H29 -2.9319 2.5293 -0.4966 H 1 UNK 0.0779 67 H30 6.0596 -1.6634 0.2019 H 1 UNK 0.0656 68 H31 5.4861 1.8660 2.6357 H 1 UNK 0.0653 69 H32 -7.0089 2.4234 0.5939 H 1 UNK 0.0342 70 H33 -6.7917 4.1431 0.8144 H 1 UNK 0.0342 71 H34 -6.7728 3.0757 2.1976 H 1 UNK 0.0342 @BOND 1 1 14 1 2 2 11 1 3 2 21 1 4 3 13 1 5 3 21 1 6 4 17 1 7 5 22 2 8 6 31 1 9 6 35 1 10 7 34 2 11 8 35 2 12 9 10 1 13 9 11 1 14 9 16 1 15 9 20 1 16 10 12 1 17 10 15 1 18 11 13 1 19 11 22 1 20 12 14 1 21 12 19 1 22 13 15 1 23 14 17 1 24 14 18 1 25 16 17 1 26 18 24 1 27 18 27 1 28 18 28 1 29 19 23 1 30 21 25 1 31 21 26 1 32 22 31 1 33 23 24 1 34 24 32 2 35 25 29 1 36 26 30 1 37 28 33 2 38 29 30 1 39 32 34 1 40 33 34 1 41 35 36 1 42 4 37 1 43 10 38 1 44 12 39 1 45 13 40 1 46 15 41 1 47 15 42 1 48 16 43 1 49 16 44 1 50 17 45 1 51 19 46 1 52 19 47 1 53 20 48 1 54 20 49 1 55 20 50 1 56 23 51 1 57 23 52 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 29 61 1 67 29 62 1 68 30 63 1 69 30 64 1 70 31 65 1 71 31 66 1 72 32 67 1 73 33 68 1 74 36 69 1 75 36 70 1 76 36 71 1 @MOLECULE FDBD00176 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7732 -0.0006 -0.8342 O.3 1 UNK -0.4838 2 N 2.6557 3.3471 0.0161 N.4 1 UNK 0.2249 3 C 0.3337 0.2985 0.0188 C.3 1 UNK 0.1300 4 C1 0.9347 1.6516 -0.3951 C.3 1 UNK 0.0287 5 C2 1.3075 -0.8540 -0.0603 C.ar 1 UNK -0.0072 6 C3 2.1439 2.0518 0.4507 C.3 1 UNK -0.0302 7 C4 -1.9952 -0.1129 -0.2317 C.ar 1 UNK 0.1243 8 C5 1.4124 -1.5731 -1.2397 C.ar 1 UNK -0.0551 9 C6 2.0769 -1.1691 1.0478 C.ar 1 UNK -0.0551 10 C7 -3.0444 0.7281 -0.5941 C.ar 1 UNK -0.0088 11 C8 2.3115 -2.6370 -1.3131 C.ar 1 UNK -0.0614 12 C9 2.9761 -2.2329 0.9743 C.ar 1 UNK -0.0614 13 C10 -2.1785 -1.0819 0.7518 C.ar 1 UNK -0.0196 14 C11 3.0933 -2.9669 -0.2061 C.ar 1 UNK -0.0617 15 C12 3.7833 3.7615 0.8384 C.3 1 UNK -0.0449 16 C13 -4.2847 0.5993 0.0308 C.ar 1 UNK -0.0554 17 C14 -2.8622 1.7713 -1.6468 C.3 1 UNK -0.0362 18 C15 -3.4188 -1.2107 1.3765 C.ar 1 UNK -0.0583 19 C16 -4.4719 -0.3702 1.0162 C.ar 1 UNK -0.0613 20 H 1.9133 4.0424 0.0923 H 1 UNK 0.2011 21 H1 2.9695 3.2661 -0.9511 H 1 UNK 0.2011 22 H2 0.0427 0.4010 1.0433 H 1 UNK 0.0786 23 H3 0.1819 2.4050 -0.2918 H 1 UNK 0.0356 24 H4 1.2690 1.5572 -1.4071 H 1 UNK 0.0356 25 H5 1.8517 2.1138 1.4782 H 1 UNK 0.0815 26 H6 2.9115 1.3156 0.3332 H 1 UNK 0.0815 27 H7 0.8314 -1.3243 -2.0555 H 1 UNK 0.0621 28 H8 1.9857 -0.6226 1.9184 H 1 UNK 0.0621 29 H9 2.3983 -3.1800 -2.1864 H 1 UNK 0.0618 30 H10 3.5547 -2.4769 1.7933 H 1 UNK 0.0618 31 H11 -1.3985 -1.7031 1.0177 H 1 UNK 0.0654 32 H12 3.7585 -3.7541 -0.2603 H 1 UNK 0.0618 33 H13 3.4682 3.8506 1.8571 H 1 UNK 0.0777 34 H14 4.1477 4.7067 0.4938 H 1 UNK 0.0777 35 H15 4.5628 3.0318 0.7687 H 1 UNK 0.0777 36 H16 -5.0639 1.2212 -0.2358 H 1 UNK 0.0621 37 H17 -1.8593 1.7323 -2.0178 H 1 UNK 0.0279 38 H18 -3.0501 2.7377 -1.2276 H 1 UNK 0.0279 39 H19 -3.5466 1.5915 -2.4494 H 1 UNK 0.0279 40 H20 -3.5574 -1.9280 2.1054 H 1 UNK 0.0619 41 H21 -5.3896 -0.4655 1.4786 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 7 1 3 2 6 1 4 2 15 1 5 3 4 1 6 3 5 1 7 4 6 1 8 5 8 ar 9 5 9 ar 10 7 10 ar 11 7 13 ar 12 8 11 ar 13 9 12 ar 14 10 16 ar 15 10 17 1 16 11 14 ar 17 12 14 ar 18 13 18 ar 19 16 19 ar 20 18 19 ar 21 2 20 1 22 2 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 6 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 19 41 1 @MOLECULE FDBD00177 182 187 0 0 0 SMALL USER_CHARGES @ATOM 1 S 5.2836 5.2631 -0.0981 S.2 1 UNK -0.0798 2 S1 0.6022 5.2399 -1.4754 S.2 1 UNK -0.0734 3 S2 -5.2773 -0.7405 -0.0537 S.3 1 UNK -0.2145 4 O 20.7044 0.0300 -0.2676 O.3 1 UNK -0.3377 5 O1 18.9011 -1.3686 -1.9091 O.3 1 UNK -0.3405 6 O2 23.0317 -0.2764 -0.0482 O.3 1 UNK -0.3404 7 O3 17.9442 -0.8263 0.1884 O.3 1 UNK -0.3369 8 O4 21.3465 -3.4847 0.4511 O.3 1 UNK -0.3864 9 O5 22.0797 -3.2024 -2.5713 O.3 1 UNK -0.3865 10 O6 23.5558 3.8307 0.5198 O.3 1 UNK -0.4417 11 O7 20.9428 2.6907 0.5523 O.3 1 UNK -0.3830 12 O8 25.7170 1.9396 1.1813 O.3 1 UNK -0.3854 13 O9 21.0770 -1.8329 -4.7964 O.3 1 UNK -0.3924 14 O10 26.4352 -0.7698 1.1556 O.3 1 UNK -0.3924 15 O11 16.7915 1.5854 -0.5948 O.2 1 UNK -0.2737 16 O12 24.7042 4.0180 2.4619 O.2 1 UNK -0.2267 17 O13 15.0507 5.2944 -1.0407 O.3 1 UNK -0.3892 18 O14 13.9430 -2.1279 1.4192 O.2 1 UNK -0.2685 19 O15 12.5123 5.1868 -0.1796 O.2 1 UNK -0.2754 20 O16 8.8485 4.3535 -2.3551 O.3 1 UNK -0.3897 21 O17 9.0971 1.9119 -0.1213 O.2 1 UNK -0.2737 22 O18 8.7945 -6.6421 2.8224 O.2 1 UNK -0.2758 23 O19 7.3334 -8.5049 0.7532 O.2 1 UNK -0.2696 24 O20 -1.6374 2.2127 1.5998 O.2 1 UNK -0.2685 25 N 14.2648 -0.4666 -0.0674 N.am 1 UNK -0.2963 26 N1 16.4924 -3.2411 1.0672 N.ar 1 UNK -0.3461 27 N2 15.1531 2.1067 0.8756 N.am 1 UNK -0.3086 28 N3 15.6269 -4.6309 -0.3256 N.ar 1 UNK -0.2439 29 N4 24.5677 5.7487 1.0090 N.am 1 UNK -0.2950 30 N5 11.2067 3.4233 -0.7203 N.am 1 UNK -0.3016 31 N6 11.4963 -2.8245 0.4062 N.ar 1 UNK -0.2217 32 N7 9.6059 -2.3104 -0.8743 N.ar 1 UNK -0.2119 33 N8 8.3708 -4.6835 -0.3637 N.4 1 UNK 0.2394 34 N9 9.4523 -0.2987 -2.0419 N.pl3 1 UNK -0.3428 35 N10 7.9267 3.5660 0.8889 N.am 1 UNK -0.3133 36 N11 10.7988 -6.7612 1.8018 N.am 1 UNK -0.3291 37 N12 6.5636 -5.3383 1.5336 N.4 1 UNK 0.2312 38 N13 5.2804 -7.9505 1.4919 N.am 1 UNK -0.3245 39 N14 3.5293 3.8392 1.0207 N.ar 1 UNK -0.2419 40 N15 0.5352 3.6305 0.4795 N.ar 1 UNK -0.2329 41 N16 -3.0990 3.0065 0.0766 N.am 1 UNK -0.3101 42 C 20.3294 -1.3014 0.1120 C.3 1 UNK 0.1406 43 C1 21.3134 -2.3613 -0.4321 C.3 1 UNK 0.1144 44 C2 20.9037 -2.8366 -1.8439 C.3 1 UNK 0.1119 45 C3 18.9414 -1.5984 -0.4882 C.3 1 UNK 0.1891 46 C4 21.8892 0.4545 0.4167 C.3 1 UNK 0.1896 47 C5 20.1445 -1.6951 -2.5561 C.3 1 UNK 0.1130 48 C6 22.0932 1.9547 0.1284 C.3 1 UNK 0.1452 49 C7 23.3388 2.4576 0.8802 C.3 1 UNK 0.1632 50 C8 24.5392 1.5847 0.4513 C.3 1 UNK 0.1230 51 C9 24.2062 0.0946 0.6851 C.3 1 UNK 0.1141 52 C10 19.8794 -2.0236 -4.0379 C.3 1 UNK 0.0730 53 C11 16.6365 -1.1196 -0.3201 C.3 1 UNK 0.1296 54 C12 25.3722 -0.7870 0.1990 C.3 1 UNK 0.0731 55 C13 15.6155 -0.2171 0.4052 C.3 1 UNK 0.1317 56 C14 16.2971 -2.5897 -0.0913 C.ar 1 UNK 0.0669 57 C15 15.9134 1.2395 0.1804 C.2 1 UNK 0.2366 58 C16 24.3066 4.4912 1.4085 C.2 1 UNK 0.3981 59 C17 15.7450 -3.4775 -1.0123 C.ar 1 UNK 0.0510 60 C18 15.3355 3.5308 0.6599 C.3 1 UNK 0.0470 61 C19 14.9512 3.8885 -0.7929 C.3 1 UNK 0.0840 62 C20 13.5211 -1.4311 0.5099 C.2 1 UNK 0.2635 63 C21 16.0718 -4.5131 0.9425 C.ar 1 UNK 0.0936 64 C22 13.5727 3.3140 -1.1891 C.3 1 UNK 0.0603 65 C23 14.4828 4.3089 1.6797 C.3 1 UNK -0.0442 66 C24 12.1114 -1.6857 0.0271 C.ar 1 UNK 0.1337 67 C25 13.4641 3.2144 -2.7219 C.3 1 UNK -0.0516 68 C26 12.3877 4.0669 -0.6495 C.2 1 UNK 0.2190 69 C27 11.4277 -0.7848 -0.7982 C.ar 1 UNK 0.0195 70 C28 10.0156 4.0889 -0.2249 C.3 1 UNK 0.1251 71 C29 10.2844 -3.1621 -0.0787 C.ar 1 UNK 0.1803 72 C30 10.1504 -1.1335 -1.2428 C.ar 1 UNK 0.1235 73 C31 9.4854 5.0681 -1.2919 C.3 1 UNK 0.0792 74 C32 12.0353 0.5528 -1.2118 C.3 1 UNK -0.0343 75 C33 9.6868 -4.5206 0.2722 C.3 1 UNK 0.0469 76 C34 8.9702 3.0872 0.1841 C.2 1 UNK 0.2359 77 C35 9.5775 -4.6603 1.8033 C.3 1 UNK 0.0738 78 C36 8.5008 6.0701 -0.6610 C.3 1 UNK -0.0367 79 C37 7.9761 -6.0995 -0.3442 C.3 1 UNK 0.0198 80 C38 6.8888 2.6458 1.3170 C.3 1 UNK 0.0175 81 C39 9.6884 -6.1073 2.1876 C.2 1 UNK 0.2163 82 C40 6.6328 -6.2652 0.3951 C.3 1 UNK 0.0933 83 C41 5.7962 3.4147 2.0827 C.3 1 UNK 0.0116 84 C42 6.4522 -7.6722 0.8930 C.2 1 UNK 0.2639 85 C43 4.8554 4.0898 1.0901 C.ar 1 UNK 0.0805 86 C44 2.8695 4.5305 0.0609 C.ar 1 UNK 0.1033 87 C45 3.7171 5.3808 -0.6509 C.ar 1 UNK 0.0054 88 C46 1.4188 4.3951 -0.1987 C.ar 1 UNK 0.1278 89 C47 -0.7350 3.6946 0.0147 C.ar 1 UNK 0.1332 90 C48 -0.8635 4.5531 -1.0785 C.ar 1 UNK 0.0082 91 C49 -1.8724 2.9107 0.6266 C.2 1 UNK 0.2629 92 C50 -4.1916 2.2491 0.6581 C.3 1 UNK 0.0127 93 C51 -5.2469 1.9652 -0.4266 C.3 1 UNK -0.0291 94 C52 -6.1807 0.8344 0.0449 C.3 1 UNK -0.0140 95 C53 -5.2697 -0.9327 -1.8615 C.3 1 UNK -0.0270 96 C54 -6.6645 -1.8514 0.3221 C.3 1 UNK -0.0270 97 H 21.6034 -3.1905 1.3390 H 1 UNK 0.2100 98 H1 22.5382 -3.9191 -2.1055 H 1 UNK 0.2100 99 H2 20.1607 2.3706 0.0762 H 1 UNK 0.2102 100 H3 25.9209 2.8759 1.0306 H 1 UNK 0.2101 101 H4 20.9060 -2.0406 -5.7283 H 1 UNK 0.2095 102 H5 27.1634 -1.3275 0.8399 H 1 UNK 0.2095 103 H6 15.9301 5.6077 -0.7772 H 1 UNK 0.2099 104 H7 9.4771 3.7259 -2.7449 H 1 UNK 0.2099 105 H8 13.8938 0.0670 -0.8069 H 1 UNK 0.1499 106 H9 16.8828 -2.8486 1.8813 H 1 UNK 0.1666 107 H10 14.4842 1.7802 1.5199 H 1 UNK 0.1491 108 H11 24.2190 6.0740 0.1477 H 1 UNK 0.1482 109 H12 25.1075 6.3439 1.5779 H 1 UNK 0.1482 110 H13 11.1522 2.5172 -1.1014 H 1 UNK 0.1495 111 H14 7.6791 -4.1328 0.1450 H 1 UNK 0.2023 112 H15 8.4238 -4.3635 -1.3307 H 1 UNK 0.2023 113 H16 8.5525 -0.5513 -2.3513 H 1 UNK 0.1437 114 H17 9.8431 0.5626 -2.3152 H 1 UNK 0.1437 115 H18 7.8690 4.5236 1.1099 H 1 UNK 0.1487 116 H19 10.9152 -7.7115 2.0312 H 1 UNK 0.1449 117 H20 11.4951 -6.2895 1.2900 H 1 UNK 0.1449 118 H21 6.6856 -4.3817 1.2012 H 1 UNK 0.2004 119 H22 7.3019 -5.5632 2.2005 H 1 UNK 0.2004 120 H23 5.6553 -5.4267 1.9892 H 1 UNK 0.2004 121 H24 5.1070 -8.8559 1.8375 H 1 UNK 0.1451 122 H25 4.5961 -7.2488 1.5847 H 1 UNK 0.1451 123 H26 -3.2514 3.5816 -0.7078 H 1 UNK 0.1490 124 H27 20.3320 -1.3541 1.1807 H 1 UNK 0.0675 125 H28 22.2824 -1.9118 -0.4941 H 1 UNK 0.0648 126 H29 20.2608 -3.6898 -1.7837 H 1 UNK 0.0647 127 H30 18.7362 -2.6384 -0.3429 H 1 UNK 0.0938 128 H31 21.7808 0.2770 1.4663 H 1 UNK 0.0938 129 H32 20.7860 -0.8408 -2.4958 H 1 UNK 0.0647 130 H33 22.2313 2.0975 -0.9230 H 1 UNK 0.0682 131 H34 23.2148 2.3904 1.9409 H 1 UNK 0.0790 132 H35 24.7265 1.7525 -0.5887 H 1 UNK 0.0658 133 H36 24.0422 -0.0484 1.7327 H 1 UNK 0.0647 134 H37 19.5616 -3.0416 -4.1251 H 1 UNK 0.0584 135 H38 19.1156 -1.3750 -4.4132 H 1 UNK 0.0584 136 H39 16.6057 -0.9315 -1.3730 H 1 UNK 0.0686 137 H40 25.0268 -1.7918 0.0722 H 1 UNK 0.0584 138 H41 25.7342 -0.4053 -0.7328 H 1 UNK 0.0584 139 H42 15.6930 -0.4511 1.4464 H 1 UNK 0.0625 140 H43 15.4861 -3.2940 -1.9943 H 1 UNK 0.0848 141 H44 16.3609 3.8006 0.8034 H 1 UNK 0.0521 142 H45 15.6679 3.4151 -1.4309 H 1 UNK 0.0619 143 H46 16.0865 -5.2473 1.6676 H 1 UNK 0.1027 144 H47 13.5322 2.3466 -0.7337 H 1 UNK 0.0417 145 H48 13.4519 4.0523 1.5522 H 1 UNK 0.0248 146 H49 14.6108 5.3597 1.5237 H 1 UNK 0.0248 147 H50 14.7934 4.0552 2.6717 H 1 UNK 0.0248 148 H51 13.5076 4.1954 -3.1470 H 1 UNK 0.0238 149 H52 12.5352 2.7528 -2.9844 H 1 UNK 0.0238 150 H53 14.2741 2.6259 -3.0994 H 1 UNK 0.0238 151 H54 10.2663 4.6514 0.6501 H 1 UNK 0.0621 152 H55 10.3157 5.6104 -1.6936 H 1 UNK 0.0614 153 H56 13.0104 0.6497 -0.7821 H 1 UNK 0.0279 154 H57 11.4118 1.3502 -0.8650 H 1 UNK 0.0279 155 H58 12.1096 0.5962 -2.2783 H 1 UNK 0.0279 156 H59 10.3291 -5.2921 -0.0981 H 1 UNK 0.0939 157 H60 8.6331 -4.2770 2.1291 H 1 UNK 0.0419 158 H61 10.3682 -4.1084 2.2672 H 1 UNK 0.0419 159 H62 7.6644 5.5406 -0.2548 H 1 UNK 0.0255 160 H63 8.1602 6.7548 -1.4094 H 1 UNK 0.0255 161 H64 8.9937 6.6111 0.1196 H 1 UNK 0.0255 162 H65 8.7292 -6.6699 0.1581 H 1 UNK 0.0875 163 H66 7.8671 -6.4465 -1.3505 H 1 UNK 0.0875 164 H67 7.3151 1.9019 1.9572 H 1 UNK 0.0466 165 H68 6.4558 2.1762 0.4586 H 1 UNK 0.0466 166 H69 5.8506 -6.0454 -0.3011 H 1 UNK 0.1003 167 H70 6.2520 4.1577 2.7033 H 1 UNK 0.0349 168 H71 5.2408 2.7318 2.6910 H 1 UNK 0.0349 169 H72 3.4133 6.0004 -1.4182 H 1 UNK 0.0716 170 H73 -1.7490 4.7380 -1.5752 H 1 UNK 0.0717 171 H74 -4.6364 2.8141 1.4505 H 1 UNK 0.0462 172 H75 -3.8198 1.3245 1.0476 H 1 UNK 0.0462 173 H76 -4.7575 1.6692 -1.3309 H 1 UNK 0.0288 174 H77 -5.8216 2.8502 -0.6038 H 1 UNK 0.0288 175 H78 -6.4832 1.0141 1.0554 H 1 UNK 0.0369 176 H79 -7.0518 0.7963 -0.5753 H 1 UNK 0.0369 177 H80 -4.4903 -0.3314 -2.2808 H 1 UNK 0.0333 178 H81 -6.2134 -0.6202 -2.2574 H 1 UNK 0.0333 179 H82 -5.1010 -1.9596 -2.1103 H 1 UNK 0.0333 180 H83 -6.8288 -1.8718 1.3792 H 1 UNK 0.0333 181 H84 -6.4347 -2.8381 -0.0222 H 1 UNK 0.0333 182 H85 -7.5471 -1.4987 -0.1693 H 1 UNK 0.0333 @BOND 1 1 85 ar 2 87 1 ar 3 2 88 ar 4 90 2 ar 5 94 3 1 6 3 95 1 7 3 96 1 8 42 4 1 9 4 46 1 10 45 5 1 11 5 47 1 12 46 6 1 13 6 51 1 14 7 45 1 15 43 8 1 16 44 9 1 17 49 10 1 18 10 58 1 19 48 11 1 20 50 12 1 21 52 13 1 22 54 14 1 23 57 15 2 24 58 16 2 25 62 18 2 26 68 19 2 27 76 21 2 28 81 22 2 29 84 23 2 30 91 24 2 31 25 62 am 32 56 26 ar 33 26 63 ar 34 27 57 am 35 59 28 ar 36 28 63 ar 37 58 29 am 38 30 68 am 39 66 31 ar 40 31 71 ar 41 71 32 ar 42 72 32 ar 43 33 79 1 44 72 34 1 45 35 76 am 46 80 35 1 47 81 36 am 48 84 38 am 49 39 85 ar 50 86 39 ar 51 40 88 ar 52 89 40 ar 53 41 91 am 54 92 41 1 55 42 43 1 56 45 42 1 57 43 44 1 58 47 44 1 59 46 48 1 60 47 52 1 61 48 49 1 62 49 50 1 63 51 50 1 64 51 54 1 65 53 7 1 66 55 53 1 67 53 56 1 68 55 25 1 69 57 55 1 70 56 59 ar 71 60 27 1 72 61 60 1 73 60 65 1 74 61 17 1 75 64 61 1 76 62 66 1 77 64 67 1 78 68 64 1 79 66 69 ar 80 69 72 ar 81 69 74 1 82 70 30 1 83 70 73 1 84 76 70 1 85 73 20 1 86 73 78 1 87 75 33 1 88 71 75 1 89 75 77 1 90 77 81 1 91 83 80 1 92 82 37 1 93 79 82 1 94 82 84 1 95 85 83 1 96 86 87 ar 97 88 86 1 98 89 90 ar 99 91 89 1 100 93 92 1 101 93 94 1 102 8 97 1 103 9 98 1 104 11 99 1 105 12 100 1 106 13 101 1 107 14 102 1 108 17 103 1 109 20 104 1 110 25 105 1 111 26 106 1 112 27 107 1 113 29 108 1 114 29 109 1 115 30 110 1 116 33 111 1 117 33 112 1 118 34 113 1 119 34 114 1 120 35 115 1 121 36 116 1 122 36 117 1 123 37 118 1 124 37 119 1 125 37 120 1 126 38 121 1 127 38 122 1 128 41 123 1 129 42 124 1 130 43 125 1 131 44 126 1 132 45 127 1 133 46 128 1 134 47 129 1 135 48 130 1 136 49 131 1 137 50 132 1 138 51 133 1 139 52 134 1 140 52 135 1 141 53 136 1 142 54 137 1 143 54 138 1 144 55 139 1 145 59 140 1 146 60 141 1 147 61 142 1 148 63 143 1 149 64 144 1 150 65 145 1 151 65 146 1 152 65 147 1 153 67 148 1 154 67 149 1 155 67 150 1 156 70 151 1 157 73 152 1 158 74 153 1 159 74 154 1 160 74 155 1 161 75 156 1 162 77 157 1 163 77 158 1 164 78 159 1 165 78 160 1 166 78 161 1 167 79 162 1 168 79 163 1 169 80 164 1 170 80 165 1 171 82 166 1 172 83 167 1 173 83 168 1 174 87 169 1 175 90 170 1 176 92 171 1 177 92 172 1 178 93 173 1 179 93 174 1 180 94 175 1 181 94 176 1 182 95 177 1 183 95 178 1 184 95 179 1 185 96 180 1 186 96 181 1 187 96 182 1 @MOLECULE FDBD00178 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4010 -3.5942 -0.6984 Cl 1 UNK -0.1238 2 Cl1 4.1196 3.7283 -0.9656 Cl 1 UNK -0.1238 3 O -5.0294 -0.8883 -2.2243 O.co2 1 UNK -0.5498 4 O1 -5.6028 0.9388 -1.0080 O.co2 1 UNK -0.5498 5 N 2.7022 0.0312 -0.1702 N.pl3 1 UNK -0.3276 6 C 1.3976 0.0007 0.3653 C.ar 1 UNK 0.0298 7 C1 -2.5626 -0.0909 1.9888 C.3 1 UNK -0.0273 8 C2 -1.1691 -0.0585 1.4174 C.ar 1 UNK -0.0472 9 C3 -3.6589 0.3765 1.0206 C.3 1 UNK -0.0440 10 C4 3.2408 -1.1258 -0.8570 C.3 1 UNK 0.0257 11 C5 3.5157 1.2250 -0.0527 C.3 1 UNK 0.0257 12 C6 0.8878 1.1196 1.0238 C.ar 1 UNK -0.0404 13 C7 0.6170 -1.1481 0.2357 C.ar 1 UNK -0.0404 14 C8 -0.4025 1.0899 1.5528 C.ar 1 UNK -0.0568 15 C9 -0.6734 -1.1778 0.7646 C.ar 1 UNK -0.0568 16 C10 -3.7770 -0.4787 -0.2445 C.3 1 UNK -0.0129 17 C11 3.7459 -2.1624 0.1344 C.3 1 UNK 0.0383 18 C12 3.1328 2.2518 -1.1069 C.3 1 UNK 0.0383 19 C13 -4.8846 -0.0371 -1.1757 C.2 1 UNK 0.0418 20 H -2.5853 0.5430 2.8505 H 1 UNK 0.0313 21 H1 -2.7743 -1.1147 2.2168 H 1 UNK 0.0313 22 H2 -3.4429 1.3827 0.7278 H 1 UNK 0.0272 23 H3 -4.5897 0.2903 1.5412 H 1 UNK 0.0272 24 H4 4.0518 -0.8154 -1.4822 H 1 UNK 0.0475 25 H5 2.4622 -1.5666 -1.4439 H 1 UNK 0.0475 26 H6 4.5448 0.9609 -0.1792 H 1 UNK 0.0475 27 H7 3.3545 1.6533 0.9145 H 1 UNK 0.0475 28 H8 1.4653 1.9695 1.1196 H 1 UNK 0.0636 29 H9 0.9942 -1.9760 -0.2515 H 1 UNK 0.0636 30 H10 -0.7838 1.9154 2.0409 H 1 UNK 0.0621 31 H11 -1.2546 -2.0254 0.6711 H 1 UNK 0.0621 32 H12 -3.9650 -1.4906 0.0481 H 1 UNK 0.0325 33 H13 -2.8570 -0.3730 -0.7805 H 1 UNK 0.0325 34 H14 4.5173 -1.7246 0.7329 H 1 UNK 0.0445 35 H15 2.9233 -2.4744 0.7434 H 1 UNK 0.0445 36 H16 3.2805 1.8260 -2.0773 H 1 UNK 0.0445 37 H17 2.1067 2.5175 -0.9608 H 1 UNK 0.0445 @BOND 1 1 17 1 2 2 18 1 3 3 19 ar 4 4 19 ar 5 5 6 1 6 5 10 1 7 5 11 1 8 6 12 ar 9 6 13 ar 10 7 8 1 11 7 9 1 12 8 14 ar 13 8 15 ar 14 9 16 1 15 10 17 1 16 11 18 1 17 12 14 ar 18 13 15 ar 19 16 19 1 20 7 20 1 21 7 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 @MOLECULE FDBD00179 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1649 0.5864 0.2701 O.3 1 UNK -0.4573 2 O1 -1.9981 0.4831 -1.7115 O.2 1 UNK -0.2382 3 N -0.0591 -1.1531 -0.0773 N.4 1 UNK -0.1689 4 N1 -0.6403 -2.5448 1.4997 N.4 1 UNK -0.3088 5 C 0.8134 -0.4693 -1.0659 C.3 1 UNK 0.1851 6 C1 1.9284 0.2633 -0.3990 C.3 1 UNK 0.0200 7 C2 1.1958 -1.4411 -2.2074 C.3 1 UNK 0.0025 8 C3 -1.3567 -0.8841 0.1336 C.3 1 UNK 0.3100 9 C4 0.3514 -2.1385 0.7383 C.3 1 UNK 0.2465 10 C5 1.7060 1.5302 0.1407 C.3 1 UNK -0.0523 11 C6 3.1933 -0.3186 -0.3145 C.3 1 UNK -0.0523 12 C7 -1.7081 -1.7672 1.1274 C.3 1 UNK 0.0857 13 C8 -2.1581 0.0919 -0.5310 C.2 1 UNK 0.4058 14 C9 2.7485 2.2154 0.7646 C.3 1 UNK -0.0613 15 C10 4.2358 0.3666 0.3096 C.3 1 UNK -0.0613 16 C11 4.0134 1.6336 0.8491 C.3 1 UNK -0.0617 17 C12 -4.0398 1.5741 -0.2855 C.3 1 UNK 0.0902 18 C13 -5.0608 1.9720 0.7590 C.3 1 UNK -0.0306 19 H -0.6212 -3.2509 2.1855 H 1 UNK 0.1705 20 H1 0.2783 0.3155 -1.5585 H 1 UNK 0.1120 21 H2 1.7414 -2.2683 -1.8038 H 1 UNK 0.0297 22 H3 1.8034 -0.9285 -2.9236 H 1 UNK 0.0297 23 H4 0.3071 -1.7985 -2.6842 H 1 UNK 0.0297 24 H5 1.3091 -2.5220 0.7636 H 1 UNK 0.1599 25 H6 0.7701 1.9606 0.0784 H 1 UNK 0.0622 26 H7 3.3578 -1.2559 -0.7137 H 1 UNK 0.0622 27 H8 -2.6517 -1.8362 1.5395 H 1 UNK 0.0878 28 H9 2.5840 3.1528 1.1637 H 1 UNK 0.0618 29 H10 5.1717 -0.0639 0.3722 H 1 UNK 0.0618 30 H11 4.7847 2.1405 1.3108 H 1 UNK 0.0618 31 H12 -4.5402 1.1698 -1.1405 H 1 UNK 0.0695 32 H13 -3.4738 2.4321 -0.5829 H 1 UNK 0.0695 33 H14 -5.6242 1.1112 1.0532 H 1 UNK 0.0262 34 H15 -5.7213 2.7078 0.3500 H 1 UNK 0.0262 35 H16 -4.5586 2.3782 1.6121 H 1 UNK 0.0262 @BOND 1 1 13 1 2 1 17 1 3 2 13 2 4 3 5 1 5 3 8 1 6 3 9 1 7 4 9 1 8 4 12 1 9 5 6 1 10 5 7 1 11 6 10 1 12 6 11 1 13 8 12 1 14 8 13 1 15 10 14 1 16 11 15 1 17 14 16 1 18 15 16 1 19 17 18 1 20 4 19 1 21 5 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 @MOLECULE FDBD00180 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4256 -1.7161 1.2153 S.2 1 UNK -0.0691 2 O 5.6132 3.5513 0.4650 O.co2 1 UNK -0.5479 3 O1 2.7695 -0.1454 2.2233 O.2 1 UNK -0.2696 4 O2 4.1039 2.9314 -1.1124 O.co2 1 UNK -0.5479 5 O3 -3.4769 2.2393 -1.5298 O.2 1 UNK -0.2669 6 O4 8.1917 -1.1188 -1.5634 O.co2 1 UNK -0.5498 7 O5 8.2527 -1.0059 0.7018 O.co2 1 UNK -0.5498 8 N -1.5794 -2.9537 -0.1237 N.pl3 1 UNK -0.3233 9 N1 3.4747 0.6671 0.1938 N.am 1 UNK -0.3029 10 N2 -6.4885 0.9689 0.7910 N.2 1 UNK -0.1932 11 N3 -5.3670 2.7448 -0.3360 N.am 1 UNK -0.2727 12 C -2.6803 -2.8300 -1.0540 C.3 1 UNK 0.0374 13 C1 4.5832 1.4197 0.7360 C.3 1 UNK 0.0632 14 C2 -3.6814 -1.8367 -0.5669 C.ar 1 UNK -0.0291 15 C3 5.8712 0.5926 0.8294 C.3 1 UNK -0.0241 16 C4 -0.4624 -2.1310 -0.1889 C.ar 1 UNK 0.0687 17 C5 -4.5023 0.4286 -0.4608 C.ar 1 UNK 0.1107 18 C6 -3.5587 -0.4934 -0.9217 C.ar 1 UNK -0.0384 19 C7 -5.5672 0.0160 0.3520 C.ar 1 UNK 0.2199 20 C8 6.4370 0.0841 -0.5027 C.3 1 UNK -0.0112 21 C9 -4.7385 -2.2554 0.2420 C.ar 1 UNK -0.0508 22 C10 1.5244 -0.7684 0.3061 C.ar 1 UNK 0.0756 23 C11 -5.6796 -1.3323 0.7007 C.ar 1 UNK 0.0108 24 C12 2.5917 -0.1036 0.9809 C.2 1 UNK 0.2512 25 C13 -1.6894 -3.9876 0.9075 C.3 1 UNK 0.0015 26 C14 0.0685 -1.5587 -1.3240 C.ar 1 UNK -0.0326 27 C15 1.2194 -0.7694 -1.0371 C.ar 1 UNK -0.0407 28 C16 4.7263 2.6830 -0.0879 C.2 1 UNK 0.0620 29 C17 -4.4066 1.8724 -0.8178 C.2 1 UNK 0.2666 30 C18 -6.3234 2.2814 0.4151 C.2 1 UNK 0.2563 31 C19 7.7003 -0.7363 -0.3555 C.2 1 UNK 0.0418 32 C20 -7.3517 3.2620 0.9228 C.3 1 UNK 0.0387 33 H 3.3271 0.6934 -0.7792 H 1 UNK 0.1497 34 H1 -7.2459 0.7048 1.3618 H 1 UNK 0.4547 35 H2 -5.3272 3.7030 -0.5585 H 1 UNK 0.1742 36 H3 -3.1560 -3.7823 -1.1621 H 1 UNK 0.0513 37 H4 -2.2963 -2.4945 -1.9947 H 1 UNK 0.0513 38 H5 4.3848 1.6877 1.7527 H 1 UNK 0.0560 39 H6 5.6709 -0.2580 1.4469 H 1 UNK 0.0290 40 H7 6.6128 1.2540 1.2262 H 1 UNK 0.0290 41 H8 -2.7772 -0.1828 -1.5199 H 1 UNK 0.0630 42 H9 6.6537 0.9294 -1.1219 H 1 UNK 0.0325 43 H10 5.6962 -0.5580 -0.9315 H 1 UNK 0.0325 44 H11 -4.8247 -3.2504 0.5018 H 1 UNK 0.0623 45 H12 -6.4600 -1.6463 1.2986 H 1 UNK 0.0684 46 H13 -2.6154 -4.5108 0.7907 H 1 UNK 0.0428 47 H14 -1.6570 -3.5314 1.8748 H 1 UNK 0.0428 48 H15 -0.8761 -4.6761 0.8105 H 1 UNK 0.0428 49 H16 -0.3216 -1.6867 -2.2708 H 1 UNK 0.0642 50 H17 1.7609 -0.2584 -1.7517 H 1 UNK 0.0631 51 H18 -8.0718 2.7453 1.5223 H 1 UNK 0.0353 52 H19 -7.8442 3.7240 0.0928 H 1 UNK 0.0353 53 H20 -6.8683 4.0120 1.5133 H 1 UNK 0.0353 @BOND 1 1 16 ar 2 1 22 ar 3 2 28 ar 4 3 24 2 5 4 28 ar 6 5 29 2 7 6 31 ar 8 7 31 ar 9 8 12 1 10 8 16 1 11 8 25 1 12 9 13 1 13 9 24 am 14 10 19 1 15 10 30 2 16 11 29 am 17 11 30 1 18 12 14 1 19 13 15 1 20 13 28 1 21 14 18 ar 22 14 21 ar 23 15 20 1 24 16 26 ar 25 17 18 ar 26 17 19 ar 27 17 29 1 28 19 23 ar 29 20 31 1 30 21 23 ar 31 22 24 1 32 22 27 ar 33 26 27 ar 34 30 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 15 39 1 42 15 40 1 43 18 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 23 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 27 50 1 53 32 51 1 54 32 52 1 55 32 53 1 @MOLECULE FDBD00181 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6911 -0.5280 -0.0388 O.3 1 UNK -0.3760 2 O1 -6.1973 0.2051 0.9360 O.2 1 UNK -0.2927 3 C 2.2352 -0.2636 -0.2176 C.3 1 UNK 0.0173 4 C1 1.3651 1.0102 -0.0818 C.3 1 UNK -0.0280 5 C2 -0.0459 0.8458 -0.6753 C.3 1 UNK -0.0302 6 C3 -0.7676 -0.3278 0.0690 C.3 1 UNK -0.0105 7 C4 3.5782 0.2487 0.3825 C.3 1 UNK 0.1322 8 C5 2.2721 2.1174 -0.6110 C.3 1 UNK -0.0458 9 C6 1.5226 -1.4151 0.5244 C.3 1 UNK -0.0222 10 C7 3.6957 1.6815 -0.2023 C.3 1 UNK -0.0118 11 C8 -2.2716 -0.4772 -0.3446 C.3 1 UNK -0.0123 12 C9 0.1132 -1.5872 -0.0325 C.2 1 UNK -0.0720 13 C10 -0.8469 2.1465 -0.5577 C.3 1 UNK -0.0457 14 C11 2.4649 -0.7007 -1.6977 C.3 1 UNK -0.0461 15 C12 -2.2375 1.9722 -1.1468 C.3 1 UNK -0.0308 16 C13 -2.9893 0.8637 -0.4607 C.2 1 UNK -0.0626 17 C14 -3.0041 -1.3871 0.6723 C.3 1 UNK -0.0390 18 C15 3.2902 -1.9579 -1.7462 C.3 1 UNK -0.0646 19 C16 3.5858 0.3060 1.8574 C.1 1 UNK -0.0704 20 C17 -0.2323 -2.7500 -0.6092 C.2 1 UNK -0.0991 21 C18 -4.5052 -1.4169 0.4410 C.3 1 UNK 0.0104 22 C19 -4.2427 1.0835 -0.0301 C.2 1 UNK -0.0197 23 C20 -5.0659 -0.0214 0.5127 C.2 1 UNK 0.1561 24 C21 3.5923 0.3522 3.0569 C.1 1 UNK -0.1163 25 H 4.7030 -0.5771 -1.0075 H 1 UNK 0.2114 26 H1 1.0730 1.2585 0.9172 H 1 UNK 0.0310 27 H2 0.0288 0.6164 -1.7177 H 1 UNK 0.0310 28 H3 -0.8622 -0.1156 1.1135 H 1 UNK 0.0354 29 H4 2.0217 3.0569 -0.1644 H 1 UNK 0.0269 30 H5 2.1759 2.2508 -1.6683 H 1 UNK 0.0269 31 H6 1.4677 -1.1861 1.5682 H 1 UNK 0.0317 32 H7 2.0730 -2.3221 0.3854 H 1 UNK 0.0317 33 H8 4.3392 1.6783 -1.0572 H 1 UNK 0.0303 34 H9 4.1109 2.3559 0.5172 H 1 UNK 0.0303 35 H10 -2.2904 -0.9228 -1.3172 H 1 UNK 0.0352 36 H11 -0.3356 2.9236 -1.0865 H 1 UNK 0.0271 37 H12 -0.9397 2.4027 0.4770 H 1 UNK 0.0271 38 H13 2.9777 0.0791 -2.2210 H 1 UNK 0.0269 39 H14 1.5170 -0.8874 -2.1577 H 1 UNK 0.0269 40 H15 -2.1482 1.7401 -2.1875 H 1 UNK 0.0310 41 H16 -2.7795 2.8840 -1.0064 H 1 UNK 0.0310 42 H17 -2.8152 -1.0214 1.6599 H 1 UNK 0.0275 43 H18 -2.6334 -2.3830 0.5473 H 1 UNK 0.0275 44 H19 4.2402 -1.7788 -1.2877 H 1 UNK 0.0230 45 H20 3.4354 -2.2501 -2.7652 H 1 UNK 0.0230 46 H21 2.7818 -2.7388 -1.2202 H 1 UNK 0.0230 47 H22 -1.1838 -2.8751 -0.9887 H 1 UNK 0.0534 48 H23 0.4537 -3.5183 -0.6728 H 1 UNK 0.0534 49 H24 -4.9673 -2.0233 1.1918 H 1 UNK 0.0345 50 H25 -4.7029 -1.8251 -0.5281 H 1 UNK 0.0345 51 H26 -4.6375 2.0358 -0.0783 H 1 UNK 0.0652 52 H27 3.5977 0.3905 4.0501 H 1 UNK 0.1229 @BOND 1 1 7 1 2 2 23 2 3 3 4 1 4 3 7 1 5 3 9 1 6 3 14 1 7 4 5 1 8 4 8 1 9 5 6 1 10 5 13 1 11 6 11 1 12 6 12 1 13 7 10 1 14 7 19 1 15 8 10 1 16 9 12 1 17 11 16 1 18 11 17 1 19 12 20 2 20 13 15 1 21 14 18 1 22 15 16 1 23 16 22 2 24 17 21 1 25 19 24 3 26 21 23 1 27 22 23 1 28 1 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 24 52 1 @MOLECULE FDBD00182 41 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9930 -0.4740 1.2005 O.3 1 UNK -0.4811 2 O1 -2.7826 -2.5168 -0.2218 O.3 1 UNK -0.3841 3 O2 -3.6220 1.8421 0.5579 O.3 1 UNK -0.5033 4 N 3.1777 -0.0101 0.4474 N.4 1 UNK 0.2359 5 C 0.3699 -0.7149 0.6616 C.3 1 UNK 0.0553 6 C1 1.2913 -1.3046 -0.4170 C.3 1 UNK 0.0339 7 C2 2.3441 -0.2023 -0.7640 C.3 1 UNK -0.0097 8 C3 -0.9377 -1.4750 0.9848 C.3 1 UNK 0.1402 9 C4 1.1988 -0.3907 1.9201 C.3 1 UNK 0.0015 10 C5 -0.2516 0.5302 0.1205 C.ar 1 UNK 0.0120 11 C6 1.6887 1.1052 -1.3279 C.3 1 UNK 0.0165 12 C7 2.4315 0.4754 1.6126 C.3 1 UNK -0.0309 13 C8 0.3384 1.4306 -0.7480 C.ar 1 UNK -0.0345 14 C9 -1.3631 -2.5067 -0.0924 C.3 1 UNK 0.1110 15 C10 0.5066 -1.8183 -1.5971 C.2 1 UNK -0.0761 16 C11 -1.5672 0.6306 0.5136 C.ar 1 UNK 0.1663 17 C12 -0.7155 -2.3492 -1.4425 C.2 1 UNK -0.0558 18 C13 4.3733 0.7916 0.2084 C.3 1 UNK -0.0428 19 C14 -0.4184 2.5415 -1.1246 C.ar 1 UNK -0.0544 20 C15 -2.3310 1.7217 0.1620 C.ar 1 UNK 0.1588 21 C16 -1.7382 2.6936 -0.6541 C.ar 1 UNK -0.0162 22 H -3.1864 -2.6187 0.6542 H 1 UNK 0.2104 23 H1 -4.0078 1.1855 1.1039 H 1 UNK 0.2923 24 H2 3.4932 -0.9516 0.6806 H 1 UNK 0.2034 25 H3 1.8096 -2.1724 -0.0659 H 1 UNK 0.0408 26 H4 2.9742 -0.5101 -1.5722 H 1 UNK 0.0860 27 H5 -0.7678 -2.0630 1.8624 H 1 UNK 0.0772 28 H6 1.5271 -1.3093 2.3597 H 1 UNK 0.0327 29 H7 0.5716 0.1649 2.5856 H 1 UNK 0.0327 30 H8 1.5791 0.9937 -2.3864 H 1 UNK 0.0368 31 H9 2.3376 1.9111 -1.0553 H 1 UNK 0.0368 32 H10 2.1086 1.4774 1.4211 H 1 UNK 0.0815 33 H11 3.0829 0.4293 2.4602 H 1 UNK 0.0815 34 H12 -1.0036 -3.4475 0.2690 H 1 UNK 0.0675 35 H13 0.9175 -1.7604 -2.5420 H 1 UNK 0.0575 36 H14 -1.2311 -2.6613 -2.2802 H 1 UNK 0.0596 37 H15 4.0878 1.7922 -0.0409 H 1 UNK 0.0778 38 H16 4.9311 0.3679 -0.6005 H 1 UNK 0.0778 39 H17 4.9777 0.8026 1.0913 H 1 UNK 0.0778 40 H18 -0.0101 3.2539 -1.7497 H 1 UNK 0.0622 41 H19 -2.2765 3.5345 -0.9150 H 1 UNK 0.0655 @BOND 1 1 8 1 2 1 16 1 3 2 14 1 4 3 20 1 5 4 7 1 6 4 12 1 7 4 18 1 8 5 6 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 7 1 13 6 15 1 14 7 11 1 15 8 14 1 16 9 12 1 17 10 13 ar 18 10 16 ar 19 11 13 1 20 13 19 ar 21 14 17 1 22 15 17 2 23 16 20 ar 24 19 21 ar 25 20 21 ar 26 2 22 1 27 3 23 1 28 4 24 1 29 6 25 1 30 7 26 1 31 8 27 1 32 9 28 1 33 9 29 1 34 11 30 1 35 11 31 1 36 12 32 1 37 12 33 1 38 14 34 1 39 15 35 1 40 17 36 1 41 18 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 21 41 1 @MOLECULE FDBD00183 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2190 0.1350 -1.4439 O.2 1 UNK -0.2693 2 N -2.5966 0.0441 -0.1878 N.4 1 UNK 0.2439 3 N1 0.8841 -0.4060 0.5629 N.am 1 UNK -0.2804 4 C -1.4714 -0.7189 0.3834 C.3 1 UNK 0.0570 5 C1 -1.6133 -2.2265 0.1328 C.3 1 UNK -0.0008 6 C2 -3.8856 -0.4452 0.3337 C.3 1 UNK -0.0312 7 C3 -2.9478 -2.7570 0.6375 C.3 1 UNK -0.0427 8 C4 -4.0884 -1.9339 0.0564 C.3 1 UNK -0.0123 9 C5 -2.4845 1.4812 0.0922 C.3 1 UNK -0.0314 10 C6 -0.2063 -0.2750 -0.2878 C.2 1 UNK 0.2655 11 C7 -3.6036 2.2466 -0.6092 C.3 1 UNK -0.0153 12 C8 -3.4974 3.7419 -0.3523 C.3 1 UNK -0.0605 13 C9 2.2353 -0.0899 0.2857 C.ar 1 UNK 0.0394 14 C10 3.0661 -1.0615 -0.2527 C.ar 1 UNK -0.0290 15 C11 2.7066 1.1860 0.5579 C.ar 1 UNK -0.0290 16 C12 4.3983 -0.7503 -0.5250 C.ar 1 UNK -0.0571 17 C13 4.0389 1.4971 0.2856 C.ar 1 UNK -0.0571 18 C14 2.5748 -2.4410 -0.5513 C.3 1 UNK -0.0379 19 C15 1.8252 2.2445 1.1378 C.3 1 UNK -0.0379 20 C16 4.8846 0.5289 -0.2559 C.ar 1 UNK -0.0611 21 H -2.5586 -0.0960 -1.1974 H 1 UNK 0.2041 22 H1 0.6951 -0.7594 1.4621 H 1 UNK 0.1550 23 H2 -1.4590 -0.5406 1.4384 H 1 UNK 0.0950 24 H3 -0.8223 -2.7384 0.6399 H 1 UNK 0.0325 25 H4 -1.5643 -2.3957 -0.9226 H 1 UNK 0.0325 26 H5 -4.6772 0.1037 -0.1320 H 1 UNK 0.0815 27 H6 -3.8876 -0.3037 1.3943 H 1 UNK 0.0815 28 H7 -2.9733 -2.6937 1.7053 H 1 UNK 0.0269 29 H8 -3.0589 -3.7763 0.3317 H 1 UNK 0.0269 30 H9 -4.1294 -2.0904 -1.0013 H 1 UNK 0.0317 31 H10 -5.0027 -2.2451 0.5170 H 1 UNK 0.0317 32 H11 -1.5389 1.8368 -0.2604 H 1 UNK 0.0814 33 H12 -2.5645 1.6374 1.1477 H 1 UNK 0.0814 34 H13 -4.5467 1.8966 -0.2445 H 1 UNK 0.0314 35 H14 -3.5184 2.0785 -1.6625 H 1 UNK 0.0314 36 H15 -3.5806 3.9302 0.6977 H 1 UNK 0.0232 37 H16 -4.2849 4.2494 -0.8691 H 1 UNK 0.0232 38 H17 -2.5520 4.0981 -0.7047 H 1 UNK 0.0232 39 H18 5.0241 -1.4665 -0.9256 H 1 UNK 0.0621 40 H19 4.3989 2.4436 0.4848 H 1 UNK 0.0621 41 H20 1.5406 -2.5162 -0.2874 H 1 UNK 0.0278 42 H21 3.1400 -3.1513 0.0152 H 1 UNK 0.0278 43 H22 2.6921 -2.6432 -1.5955 H 1 UNK 0.0278 44 H23 0.8423 1.8484 1.2860 H 1 UNK 0.0278 45 H24 1.7771 3.0760 0.4661 H 1 UNK 0.0278 46 H25 2.2251 2.5669 2.0764 H 1 UNK 0.0278 47 H26 5.8702 0.7592 -0.4574 H 1 UNK 0.0618 @BOND 1 1 10 2 2 2 4 1 3 2 6 1 4 2 9 1 5 3 10 am 6 3 13 1 7 4 5 1 8 4 10 1 9 5 7 1 10 6 8 1 11 7 8 1 12 9 11 1 13 11 12 1 14 13 14 ar 15 13 15 ar 16 14 16 ar 17 14 18 1 18 15 17 ar 19 15 19 1 20 16 20 ar 21 17 20 ar 22 2 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 12 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 19 46 1 48 20 47 1 @MOLECULE FDBD00184 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0084 0.0139 1.4094 O.2 1 UNK -0.2693 2 N -2.3135 0.5416 0.1259 N.4 1 UNK 0.2439 3 N1 1.2097 0.4589 -0.5539 N.am 1 UNK -0.2804 4 C -1.0687 1.1382 -0.3928 C.3 1 UNK 0.0570 5 C1 -0.9730 2.6364 -0.0733 C.3 1 UNK -0.0008 6 C2 -3.4961 1.2544 -0.3898 C.3 1 UNK -0.0312 7 C3 -2.1942 3.3965 -0.5710 C.3 1 UNK -0.0427 8 C4 -3.4640 2.7426 -0.0454 C.3 1 UNK -0.0123 9 C5 -2.4267 -0.8810 -0.2200 C.3 1 UNK -0.0312 10 C6 0.0944 0.4673 0.2742 C.2 1 UNK 0.2655 11 C7 -3.7059 -1.4707 0.3714 C.3 1 UNK -0.0127 12 C8 -3.8545 -2.9478 0.0046 C.3 1 UNK -0.0511 13 C9 2.4866 -0.0823 -0.2732 C.ar 1 UNK 0.0394 14 C10 -5.1073 -3.5514 0.6191 C.3 1 UNK -0.0651 15 C11 3.4503 0.7182 0.3220 C.ar 1 UNK -0.0290 16 C12 2.7533 -1.4039 -0.5985 C.ar 1 UNK -0.0290 17 C13 4.7093 0.1851 0.5982 C.ar 1 UNK -0.0571 18 C14 4.0123 -1.9372 -0.3223 C.ar 1 UNK -0.0571 19 C15 3.1796 2.1440 0.6791 C.3 1 UNK -0.0379 20 C16 1.7266 -2.2802 -1.2398 C.3 1 UNK -0.0379 21 C17 4.9903 -1.1427 0.2761 C.ar 1 UNK -0.0611 22 H -2.2753 0.6290 1.1414 H 1 UNK 0.2041 23 H1 1.0989 0.8778 -1.4379 H 1 UNK 0.1550 24 H2 -1.0623 1.0071 -1.4547 H 1 UNK 0.0950 25 H3 -0.0996 3.0365 -0.5445 H 1 UNK 0.0325 26 H4 -0.9203 2.7484 0.9895 H 1 UNK 0.0325 27 H5 -4.3751 0.8198 0.0384 H 1 UNK 0.0815 28 H6 -3.4981 1.1623 -1.4558 H 1 UNK 0.0815 29 H7 -2.2067 3.3855 -1.6409 H 1 UNK 0.0269 30 H8 -2.1473 4.4059 -0.2190 H 1 UNK 0.0269 31 H9 -3.5021 2.8567 1.0178 H 1 UNK 0.0317 32 H10 -4.3066 3.2169 -0.5036 H 1 UNK 0.0317 33 H11 -1.5815 -1.4077 0.1714 H 1 UNK 0.0815 34 H12 -2.4586 -0.9786 -1.2851 H 1 UNK 0.0815 35 H13 -4.5476 -0.9303 -0.0086 H 1 UNK 0.0317 36 H14 -3.6555 -1.3895 1.4371 H 1 UNK 0.0317 37 H15 -2.9995 -3.4825 0.3623 H 1 UNK 0.0264 38 H16 -3.9331 -3.0230 -1.0599 H 1 UNK 0.0264 39 H17 -5.0486 -3.4860 1.6855 H 1 UNK 0.0230 40 H18 -5.1880 -4.5781 0.3286 H 1 UNK 0.0230 41 H19 -5.9671 -3.0150 0.2757 H 1 UNK 0.0230 42 H20 5.4328 0.7730 1.0408 H 1 UNK 0.0621 43 H21 4.2202 -2.9195 -0.5607 H 1 UNK 0.0621 44 H22 2.1767 2.3963 0.4043 H 1 UNK 0.0278 45 H23 3.8633 2.7789 0.1553 H 1 UNK 0.0278 46 H24 3.3049 2.2776 1.7333 H 1 UNK 0.0278 47 H25 0.8232 -1.7250 -1.3832 H 1 UNK 0.0278 48 H26 1.5316 -3.1219 -0.6086 H 1 UNK 0.0278 49 H27 2.0899 -2.6211 -2.1867 H 1 UNK 0.0278 50 H28 5.9217 -1.5373 0.4805 H 1 UNK 0.0618 @BOND 1 1 10 2 2 2 4 1 3 2 6 1 4 2 9 1 5 3 10 am 6 3 13 1 7 4 5 1 8 4 10 1 9 5 7 1 10 6 8 1 11 7 8 1 12 9 11 1 13 11 12 1 14 12 14 1 15 13 15 ar 16 13 16 ar 17 15 17 ar 18 15 19 1 19 16 18 ar 20 16 20 1 21 17 21 ar 22 18 21 ar 23 2 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 14 39 1 41 14 40 1 42 14 41 1 43 17 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 21 50 1 @MOLECULE FDBD00185 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2158 1.1103 -0.2362 N.4 1 UNK 0.2379 2 N1 -2.9416 0.2846 -0.0188 N.pl3 1 UNK -0.3196 3 N2 4.2253 -0.1384 0.2326 N.ar 1 UNK -0.1649 4 N3 4.3343 2.0083 -0.1166 N.ar 1 UNK -0.2209 5 N4 5.5829 1.4646 -0.3612 N.ar 1 UNK -0.1080 6 C -0.5989 0.0518 0.7060 C.3 1 UNK -0.0157 7 C1 -1.0708 1.0512 -1.4282 C.3 1 UNK -0.0157 8 C2 1.1926 0.9810 -0.6082 C.3 1 UNK -0.0204 9 C3 -2.0563 0.2088 1.1473 C.3 1 UNK 0.0525 10 C4 -2.5433 1.2426 -1.0578 C.3 1 UNK 0.0525 11 C5 2.1001 1.1352 0.6139 C.3 1 UNK 0.0916 12 C6 3.7599 -1.4561 0.6024 C.3 1 UNK 0.1540 13 C7 3.5339 1.0276 0.2404 C.ar 1 UNK 0.2808 14 C8 4.7195 -2.5541 0.1391 C.3 1 UNK 0.0076 15 C9 6.1740 -2.1674 0.4260 C.3 1 UNK -0.0361 16 C10 6.5535 -0.8705 -0.2972 C.3 1 UNK 0.0539 17 C11 5.5032 0.1683 -0.1434 C.ar 1 UNK 0.2978 18 C12 -4.3040 -0.0013 0.1244 C.ar 1 UNK 0.0330 19 C13 -4.9241 -1.0468 -0.5911 C.ar 1 UNK -0.0294 20 C14 -5.1020 0.7615 1.0013 C.ar 1 UNK -0.0404 21 C15 -6.2836 -1.3173 -0.4357 C.ar 1 UNK -0.0571 22 C16 -4.1250 -1.8865 -1.5340 C.3 1 UNK -0.0380 23 C17 -6.4615 0.4908 1.1568 C.ar 1 UNK -0.0600 24 C18 -7.0523 -0.5484 0.4382 C.ar 1 UNK -0.0614 25 H -0.3433 2.0156 0.2160 H 1 UNK 0.2035 26 H1 4.0891 2.9585 -0.1956 H 1 UNK 0.1946 27 H2 0.0346 0.1039 1.5668 H 1 UNK 0.0830 28 H3 -0.4915 -0.8939 0.2172 H 1 UNK 0.0830 29 H4 -0.9495 0.0979 -1.8987 H 1 UNK 0.0830 30 H5 -0.7820 1.8376 -2.0938 H 1 UNK 0.0830 31 H6 1.4366 1.7391 -1.3228 H 1 UNK 0.0820 32 H7 1.3464 0.0079 -1.0258 H 1 UNK 0.0820 33 H8 -2.3351 -0.6325 1.7467 H 1 UNK 0.0516 34 H9 -2.1509 1.1125 1.7124 H 1 UNK 0.0516 35 H10 -2.6880 2.2380 -0.6929 H 1 UNK 0.0516 36 H11 -3.1431 1.0777 -1.9284 H 1 UNK 0.0516 37 H12 1.8658 0.3670 1.3209 H 1 UNK 0.0442 38 H13 1.9338 2.1037 1.0372 H 1 UNK 0.0442 39 H14 2.8025 -1.6226 0.1546 H 1 UNK 0.1032 40 H15 3.7005 -1.4980 1.6699 H 1 UNK 0.1032 41 H16 4.5981 -2.7040 -0.9134 H 1 UNK 0.0327 42 H17 4.4934 -3.4530 0.6737 H 1 UNK 0.0327 43 H18 6.8172 -2.9547 0.0922 H 1 UNK 0.0273 44 H19 6.2831 -2.0134 1.4792 H 1 UNK 0.0273 45 H20 6.6857 -1.0793 -1.3383 H 1 UNK 0.0390 46 H21 7.4585 -0.4983 0.1356 H 1 UNK 0.0390 47 H22 -4.6734 1.5326 1.5368 H 1 UNK 0.0636 48 H23 -6.7208 -2.0863 -0.9673 H 1 UNK 0.0621 49 H24 -3.1089 -1.5512 -1.5367 H 1 UNK 0.0278 50 H25 -4.5315 -1.8007 -2.5201 H 1 UNK 0.0278 51 H26 -4.1624 -2.9089 -1.2205 H 1 UNK 0.0278 52 H27 -7.0302 1.0594 1.8035 H 1 UNK 0.0618 53 H28 -8.0582 -0.7485 0.5530 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 2 9 1 5 2 10 1 6 2 18 1 7 3 12 1 8 3 13 ar 9 3 17 ar 10 4 5 ar 11 4 13 ar 12 5 17 ar 13 6 9 1 14 7 10 1 15 8 11 1 16 11 13 1 17 12 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 18 19 ar 22 18 20 ar 23 19 21 ar 24 19 22 1 25 20 23 ar 26 21 24 ar 27 23 24 ar 28 1 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 20 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 24 53 1 @MOLECULE FDBD00186 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0298 1.5832 1.0057 O.3 1 UNK -0.3947 2 O1 4.4367 -1.4351 -1.7837 O.3 1 UNK -0.3947 3 O2 -4.5678 -1.0452 -0.4437 O.2 1 UNK -0.2650 4 N -0.2100 -0.8482 0.6788 N.2 1 UNK -0.1244 5 N1 -1.2712 1.2598 0.1065 N.2 1 UNK -0.1177 6 N2 -1.9778 -2.1762 0.3969 N.2 1 UNK -0.2933 7 N3 -3.5917 1.0567 -0.4774 N.am 1 UNK -0.2536 8 N4 -2.4863 3.1384 -0.4736 N.pl3 1 UNK -0.2897 9 C 3.5754 -0.1212 0.0756 C.3 1 UNK 0.0111 10 C1 2.0959 -0.4598 -0.2284 C.3 1 UNK 0.0142 11 C2 1.1579 -0.4454 0.9847 C.3 1 UNK 0.1587 12 C3 3.6688 1.2593 0.7491 C.3 1 UNK 0.0493 13 C4 4.4660 -0.1519 -1.1745 C.3 1 UNK 0.0493 14 C5 -1.2301 -0.0608 0.3010 C.2 1 UNK 0.4801 15 C6 -2.3093 -0.8778 0.1297 C.2 1 UNK 0.2529 16 C7 -0.6981 -2.1244 0.7266 C.2 1 UNK 0.2513 17 C8 -3.5861 -0.3302 -0.2831 C.2 1 UNK 0.2913 18 C9 -2.5021 1.7789 -0.2902 C.2 1 UNK 0.3555 19 H 5.0805 2.4540 1.4299 H 1 UNK 0.2094 20 H1 5.0048 -1.4328 -2.5700 H 1 UNK 0.2094 21 H2 -0.4803 1.8316 0.2355 H 1 UNK 0.4627 22 H3 -2.5592 -2.9695 0.3538 H 1 UNK 0.1714 23 H4 -4.4236 1.5016 -0.7588 H 1 UNK 0.1760 24 H5 -1.6557 3.6455 -0.3249 H 1 UNK 0.1493 25 H6 -3.3056 3.6068 -0.7539 H 1 UNK 0.1493 26 H7 3.9386 -0.8804 0.7364 H 1 UNK 0.0347 27 H8 2.0627 -1.4382 -0.6604 H 1 UNK 0.0331 28 H9 1.7446 0.3100 -0.8833 H 1 UNK 0.0331 29 H10 1.5496 -1.1153 1.7214 H 1 UNK 0.1033 30 H11 1.1137 0.5660 1.3312 H 1 UNK 0.1033 31 H12 3.2442 1.9986 0.1026 H 1 UNK 0.0560 32 H13 3.1323 1.2361 1.6746 H 1 UNK 0.0560 33 H14 4.1135 0.5767 -1.8743 H 1 UNK 0.0560 34 H15 5.4723 0.0669 -0.8840 H 1 UNK 0.0560 35 H16 -0.1352 -2.9487 0.9886 H 1 UNK 0.1600 @BOND 1 1 12 1 2 2 13 1 3 3 17 2 4 4 11 1 5 4 14 1 6 4 16 2 7 5 14 2 8 5 18 1 9 6 15 2 10 6 16 1 11 7 17 am 12 7 18 2 13 8 18 1 14 9 10 1 15 9 12 1 16 9 13 1 17 10 11 1 18 14 15 1 19 15 17 1 20 1 19 1 21 2 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 16 35 1 @MOLECULE FDBD00187 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 P -3.1873 1.3724 -0.4069 P.3 1 UNK 0.1339 2 O -1.7499 -0.6774 0.0611 O.3 1 UNK -0.3632 3 O1 -3.4595 1.5438 1.1770 O.3 1 UNK -0.3560 4 O2 -4.6391 1.6409 -1.0646 O.3 1 UNK -0.3560 5 O3 -2.0748 2.2129 -0.9590 O.2 1 UNK -0.4584 6 N 1.0220 -1.5863 0.1039 N.ar 1 UNK -0.1617 7 N1 2.7443 -1.1397 -1.2085 N.ar 1 UNK -0.2990 8 N2 0.9269 0.4501 1.4180 N.ar 1 UNK -0.1731 9 N3 2.6830 2.0034 0.7402 N.ar 1 UNK -0.2186 10 N4 4.2440 1.4973 -1.0017 N.pl3 1 UNK -0.3412 11 C -1.4221 -2.0565 -0.0336 C.3 1 UNK 0.1156 12 C1 -0.0967 -2.3287 0.6838 C.3 1 UNK 0.1797 13 C2 1.4357 -0.3496 0.4687 C.ar 1 UNK 0.3348 14 C3 -2.5580 -2.8388 0.6107 C.3 1 UNK -0.0327 15 C4 2.5130 -0.0848 -0.3617 C.ar 1 UNK 0.1768 16 C5 1.8244 -2.0292 -0.8986 C.ar 1 UNK 0.2477 17 C6 -2.9686 -0.3832 -0.6082 C.3 1 UNK 0.1014 18 C7 3.1438 1.1448 -0.2009 C.ar 1 UNK 0.1499 19 C8 1.6189 1.6086 1.4803 C.ar 1 UNK 0.1247 20 H 3.4444 -1.2148 -1.8966 H 1 UNK 0.1712 21 H1 4.6826 2.3702 -0.8790 H 1 UNK 0.1438 22 H2 4.5760 0.8713 -1.6852 H 1 UNK 0.1438 23 H3 -1.3033 -2.3538 -1.0546 H 1 UNK 0.0657 24 H4 -0.1991 -2.0464 1.7108 H 1 UNK 0.1058 25 H5 0.1189 -3.3716 0.5796 H 1 UNK 0.1058 26 H6 -2.6677 -2.5337 1.6304 H 1 UNK 0.0257 27 H7 -2.3367 -3.8850 0.5733 H 1 UNK 0.0257 28 H8 -3.4680 -2.6476 0.0813 H 1 UNK 0.0257 29 H9 1.7254 -2.9473 -1.3593 H 1 UNK 0.1599 30 H10 -2.8999 -0.6378 -1.6452 H 1 UNK 0.0639 31 H11 -3.7915 -0.9404 -0.2115 H 1 UNK 0.0639 32 H12 1.2926 2.2851 2.1880 H 1 UNK 0.1050 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 17 1 5 2 11 1 6 2 17 1 7 6 12 1 8 6 13 ar 9 6 16 ar 10 7 15 ar 11 7 16 ar 12 8 13 ar 13 8 19 ar 14 9 18 ar 15 9 19 ar 16 10 18 1 17 11 12 1 18 11 14 1 19 13 15 ar 20 15 18 ar 21 7 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 14 26 1 28 14 27 1 29 14 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 19 32 1 @MOLECULE FDBD00188 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.3995 -1.2986 2.7486 Cl 1 UNK -0.0828 2 S -1.3227 0.8798 -1.6011 S.3 1 UNK -0.1275 3 F 1.7465 -1.4785 -2.3245 F 1 UNK -0.2048 4 O -1.7511 0.3290 2.7492 O.2 1 UNK -0.2734 5 O1 -5.3699 -1.0317 -0.0297 O.co2 1 UNK -0.5478 6 O2 -5.1745 0.9172 1.1363 O.co2 1 UNK -0.5478 7 O3 1.4980 2.8665 -0.5440 O.2 1 UNK -0.2700 8 O4 4.9816 0.4941 -0.4023 O.2 1 UNK -0.3586 9 N -2.5674 1.0796 0.6658 N.am 1 UNK -0.2761 10 N1 0.6071 1.1921 0.7664 N.am 1 UNK -0.2976 11 N2 4.3139 -0.7181 -0.2768 N.ar 1 UNK -0.0771 12 C -1.6820 1.9239 -0.1417 C.3 1 UNK 0.1003 13 C1 -2.9986 0.0752 -1.4863 C.3 1 UNK 0.0366 14 C2 -3.2481 -0.0321 0.0335 C.3 1 UNK 0.0807 15 C3 -0.6759 1.8640 1.0158 C.3 1 UNK 0.1279 16 C4 -1.7179 0.9799 1.7296 C.2 1 UNK 0.2401 17 C5 -4.0012 0.9638 -2.2351 C.3 1 UNK -0.0486 18 C6 -2.9328 -1.3064 -2.1398 C.3 1 UNK -0.0486 19 C7 -4.6823 0.0323 0.4521 C.2 1 UNK 0.0635 20 C8 1.6198 1.7621 -0.0149 C.2 1 UNK 0.2502 21 C9 2.8570 0.9810 -0.1469 C.ar 1 UNK 0.1061 22 C10 3.0279 -0.3901 -0.1233 C.ar 1 UNK 0.1298 23 C11 4.0849 1.5101 -0.3213 C.ar 1 UNK 0.1469 24 C12 2.0310 -1.4162 0.0376 C.ar 1 UNK 0.0578 25 C13 4.6309 2.8694 -0.4363 C.3 1 UNK -0.0029 26 C14 1.6737 -1.8980 1.2972 C.ar 1 UNK 0.0530 27 C15 1.4167 -1.9292 -1.1049 C.ar 1 UNK 0.1341 28 C16 0.7023 -2.8924 1.4138 C.ar 1 UNK -0.0426 29 C17 0.4455 -2.9237 -0.9881 C.ar 1 UNK -0.0257 30 C18 0.0884 -3.4053 0.2712 C.ar 1 UNK -0.0576 31 H 0.7609 0.3051 1.1649 H 1 UNK 0.1499 32 H1 -1.8840 2.8899 -0.5553 H 1 UNK 0.0640 33 H2 -2.8891 -0.9963 0.3272 H 1 UNK 0.0576 34 H3 -0.2623 2.7589 1.4317 H 1 UNK 0.0622 35 H4 -4.0401 1.9271 -1.7709 H 1 UNK 0.0244 36 H5 -4.9710 0.5129 -2.2027 H 1 UNK 0.0244 37 H6 -3.6915 1.0709 -3.2537 H 1 UNK 0.0244 38 H7 -2.2318 -1.9180 -1.6111 H 1 UNK 0.0244 39 H8 -2.6205 -1.2048 -3.1582 H 1 UNK 0.0244 40 H9 -3.9000 -1.7628 -2.1072 H 1 UNK 0.0244 41 H10 5.6913 2.8177 -0.5700 H 1 UNK 0.0309 42 H11 4.4101 3.4190 0.4548 H 1 UNK 0.0309 43 H12 4.1889 3.3613 -1.2775 H 1 UNK 0.0309 44 H13 0.4379 -3.2486 2.3456 H 1 UNK 0.0632 45 H14 -0.0088 -3.3031 -1.8335 H 1 UNK 0.0646 46 H15 -0.6300 -4.1411 0.3576 H 1 UNK 0.0619 @BOND 1 1 26 1 2 2 12 1 3 2 13 1 4 3 27 1 5 4 16 2 6 5 19 ar 7 6 19 ar 8 7 20 2 9 8 11 ar 10 8 23 ar 11 9 12 1 12 9 14 1 13 9 16 am 14 10 15 1 15 10 20 am 16 11 22 ar 17 12 15 1 18 13 14 1 19 13 17 1 20 13 18 1 21 14 19 1 22 15 16 1 23 20 21 1 24 21 22 ar 25 21 23 ar 26 22 24 1 27 23 25 1 28 24 26 ar 29 24 27 ar 30 26 28 ar 31 27 29 ar 32 28 30 ar 33 29 30 ar 34 10 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 25 41 1 45 25 42 1 46 25 43 1 47 28 44 1 48 29 45 1 49 30 46 1 @MOLECULE FDBD00189 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9364 0.3758 0.7442 C.3 1 UNK -0.0447 2 C1 -0.9330 -1.0486 0.1549 C.3 1 UNK -0.0448 3 C2 1.2219 -0.5479 -1.0560 C.3 1 UNK -0.0448 4 C3 1.2230 0.8779 -0.4701 C.3 1 UNK -0.0447 5 C4 -0.2273 1.3422 -0.2263 C.3 1 UNK -0.0014 6 C5 0.5193 -1.5116 -0.0790 C.3 1 UNK -0.0009 7 O 0.3455 2.9389 1.4377 O.co2 1 UNK -0.5495 8 C6 -0.2347 2.7341 0.3373 C.2 1 UNK 0.0448 9 O1 -0.8234 3.6309 -0.3232 O.co2 1 UNK -0.5495 10 C7 0.5216 -2.9326 -0.6726 C.3 1 UNK -0.0325 11 N 0.0222 -3.8883 0.3266 N.4 1 UNK 0.2187 12 H -0.4224 0.3736 1.6826 H 1 UNK 0.0272 13 H1 -1.9468 0.6969 0.8884 H 1 UNK 0.0272 14 H2 -1.4608 -1.0496 -0.7759 H 1 UNK 0.0270 15 H3 -1.4115 -1.7165 0.8403 H 1 UNK 0.0270 16 H4 2.2307 -0.8700 -1.2093 H 1 UNK 0.0270 17 H5 0.6989 -0.5466 -1.9895 H 1 UNK 0.0270 18 H6 1.6987 1.5447 -1.1585 H 1 UNK 0.0272 19 H7 1.7555 0.8786 0.4580 H 1 UNK 0.0272 20 H8 -0.7515 1.3431 -1.1591 H 1 UNK 0.0360 21 H9 1.0411 -1.5144 0.8552 H 1 UNK 0.0352 22 H10 1.5193 -3.1995 -0.9524 H 1 UNK 0.0816 23 H11 -0.1123 -2.9575 -1.5343 H 1 UNK 0.0816 24 H12 0.6250 -3.8664 1.1491 H 1 UNK 0.1994 25 H13 0.0235 -4.8276 -0.0709 H 1 UNK 0.1994 26 H14 -0.9285 -3.6340 0.5949 H 1 UNK 0.1994 @BOND 1 1 2 1 2 2 6 1 3 4 3 1 4 5 1 1 5 5 4 1 6 5 8 1 7 6 3 1 8 6 10 1 9 8 7 ar 10 8 9 ar 11 10 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBD00190 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.7875 0.4253 2.0136 S.3 1 UNK -0.1184 2 O 6.5164 1.9121 -0.6682 O.2 1 UNK -0.2748 3 O1 6.7291 -1.1486 -2.6241 O.3 1 UNK -0.3912 4 O2 3.4423 2.8146 -1.3990 O.co2 1 UNK -0.5433 5 O3 2.8030 3.1755 0.7670 O.co2 1 UNK -0.5433 6 O4 -2.4732 0.9804 1.1144 O.2 1 UNK -0.2693 7 O5 -9.6239 0.0052 -1.3628 O.co2 1 UNK -0.5446 8 O6 -8.6346 -2.0371 -1.2341 O.co2 1 UNK -0.5446 9 N 4.6220 0.5074 -0.6671 N.am 1 UNK -0.2642 10 N1 -0.9975 -1.4519 -0.1270 N.4 1 UNK 0.2366 11 N2 -3.9362 -0.7403 0.4542 N.am 1 UNK -0.2809 12 C 4.8013 -0.9219 -0.3398 C.3 1 UNK 0.0517 13 C1 6.3316 -0.6130 -0.3201 C.3 1 UNK 0.0811 14 C2 3.8527 -1.1508 0.8559 C.3 1 UNK 0.0089 15 C3 5.9377 0.8505 -0.6139 C.2 1 UNK 0.2275 16 C4 3.0989 0.1655 0.9345 C.2 1 UNK 0.0136 17 C5 3.6110 1.0516 0.0695 C.2 1 UNK 0.0687 18 C6 7.2943 -1.2122 -1.3139 C.3 1 UNK 0.0653 19 C7 4.5543 -1.5483 2.1441 C.3 1 UNK -0.0561 20 C8 0.6385 -0.8487 1.4310 C.3 1 UNK 0.0551 21 C9 7.6030 -2.6677 -0.9783 C.3 1 UNK -0.0382 22 C10 -0.6856 -0.8571 2.1886 C.3 1 UNK 0.0160 23 C11 0.2205 -0.6357 -0.0122 C.3 1 UNK -0.0203 24 C12 3.2367 2.4500 -0.1141 C.2 1 UNK 0.0867 25 C13 -1.7188 -1.2679 1.1408 C.3 1 UNK 0.0565 26 C14 -2.7394 -0.1989 0.9062 C.2 1 UNK 0.2654 27 C15 -5.1255 -0.0470 0.1263 C.ar 1 UNK 0.0342 28 C16 -6.2289 -0.7616 -0.3096 C.ar 1 UNK -0.0316 29 C17 -5.1610 1.3321 0.2493 C.ar 1 UNK -0.0404 30 C18 -7.4011 -0.0775 -0.6319 C.ar 1 UNK -0.0009 31 C19 -6.3330 2.0161 -0.0731 C.ar 1 UNK -0.0594 32 C20 -7.4532 1.3113 -0.5137 C.ar 1 UNK -0.0528 33 C21 -8.5689 -0.8115 -1.0926 C.2 1 UNK 0.0717 34 H 6.5296 -0.2256 -2.8457 H 1 UNK 0.2098 35 H1 -0.7565 -2.4341 -0.2601 H 1 UNK 0.2022 36 H2 -1.5646 -1.1725 -0.9274 H 1 UNK 0.2022 37 H3 -3.9597 -1.7190 0.3500 H 1 UNK 0.1550 38 H4 4.5816 -1.8370 -0.8489 H 1 UNK 0.0519 39 H5 6.9089 -0.9542 0.5137 H 1 UNK 0.0438 40 H6 3.2055 -1.9915 0.7168 H 1 UNK 0.0370 41 H7 8.2047 -0.6515 -1.2721 H 1 UNK 0.0598 42 H8 5.2526 -0.7859 2.4198 H 1 UNK 0.0236 43 H9 5.0743 -2.4718 1.9967 H 1 UNK 0.0236 44 H10 3.8300 -1.6671 2.9227 H 1 UNK 0.0236 45 H11 1.1891 -1.7548 1.5746 H 1 UNK 0.0470 46 H12 6.7007 -3.2416 -1.0162 H 1 UNK 0.0255 47 H13 8.0218 -2.7260 0.0046 H 1 UNK 0.0255 48 H14 8.3031 -3.0566 -1.6879 H 1 UNK 0.0255 49 H15 -0.9060 0.1152 2.5771 H 1 UNK 0.0338 50 H16 -0.6710 -1.5191 3.0291 H 1 UNK 0.0338 51 H17 0.0117 0.3961 -0.2039 H 1 UNK 0.0825 52 H18 0.9791 -0.9084 -0.7158 H 1 UNK 0.0825 53 H19 -2.2175 -2.1504 1.4836 H 1 UNK 0.0950 54 H20 -6.1844 -1.7891 -0.3950 H 1 UNK 0.0642 55 H21 -4.3291 1.8481 0.5760 H 1 UNK 0.0636 56 H22 -6.3714 3.0437 0.0143 H 1 UNK 0.0618 57 H23 -8.3204 1.8174 -0.7522 H 1 UNK 0.0624 @BOND 1 1 16 1 2 1 20 1 3 2 15 2 4 3 18 1 5 4 24 ar 6 5 24 ar 7 6 26 2 8 7 33 ar 9 8 33 ar 10 9 12 1 11 9 15 am 12 9 17 1 13 10 23 1 14 10 25 1 15 11 26 am 16 11 27 1 17 12 13 1 18 12 14 1 19 13 15 1 20 13 18 1 21 14 16 1 22 14 19 1 23 16 17 2 24 17 24 1 25 18 21 1 26 20 22 1 27 20 23 1 28 22 25 1 29 25 26 1 30 27 28 ar 31 27 29 ar 32 28 30 ar 33 29 31 ar 34 30 32 ar 35 30 33 1 36 31 32 ar 37 3 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 25 53 1 57 28 54 1 58 29 55 1 59 31 56 1 60 32 57 1 @MOLECULE FDBD00191 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4153 0.5444 0.1100 O.3 1 UNK -0.3760 2 C 1.9573 0.2701 0.2396 C.3 1 UNK 0.0173 3 C1 1.0957 -1.0080 0.0885 C.3 1 UNK -0.0280 4 C2 -0.3294 -0.8490 0.6501 C.3 1 UNK -0.0302 5 C3 -1.0384 0.3204 -0.1163 C.3 1 UNK -0.0105 6 C4 3.3142 -0.2373 -0.3329 C.3 1 UNK 0.1322 7 C5 1.9964 -2.1097 0.6389 C.3 1 UNK -0.0458 8 C6 1.2549 1.4182 -0.5177 C.3 1 UNK -0.0222 9 C7 3.4258 -1.6693 0.2553 C.3 1 UNK -0.0118 10 C8 -2.5533 0.4575 0.2548 C.3 1 UNK -0.0131 11 C9 -1.1182 -2.1578 0.5264 C.3 1 UNK -0.0457 12 C10 -0.1661 1.5826 0.0115 C.2 1 UNK -0.0720 13 C11 2.1561 0.7097 1.7236 C.3 1 UNK -0.0461 14 C12 -2.5322 -1.9877 1.0603 C.3 1 UNK -0.0312 15 C13 -3.2538 -0.8957 0.3215 C.2 1 UNK -0.0698 16 C14 -3.2688 1.4028 -0.7474 C.3 1 UNK -0.0457 17 C15 2.9752 1.9702 1.7871 C.3 1 UNK -0.0646 18 C16 3.3515 -0.2951 -1.8073 C.1 1 UNK -0.0704 19 C17 -4.7858 1.3356 -0.6136 C.3 1 UNK -0.0491 20 C18 -4.4640 -1.1228 -0.2206 C.2 1 UNK -0.0845 21 C19 -0.5258 2.7382 0.5936 C.2 1 UNK -0.0991 22 C20 -5.2884 -0.0744 -0.8991 C.3 1 UNK -0.0345 23 C21 3.3817 -0.3427 -3.0063 C.1 1 UNK -0.1163 24 H 4.4077 0.5940 1.0787 H 1 UNK 0.2114 25 H1 0.8257 -1.2599 -0.9158 H 1 UNK 0.0310 26 H2 -0.2832 -0.6135 1.6928 H 1 UNK 0.0310 27 H3 -1.1048 0.1114 -1.1636 H 1 UNK 0.0354 28 H4 1.7581 -3.0518 0.1911 H 1 UNK 0.0269 29 H5 1.8807 -2.2399 1.6946 H 1 UNK 0.0269 30 H6 1.2220 1.1887 -1.5623 H 1 UNK 0.0317 31 H7 1.7981 2.3280 -0.3690 H 1 UNK 0.0317 32 H8 4.0538 -1.6633 1.1216 H 1 UNK 0.0303 33 H9 3.8560 -2.3429 -0.4561 H 1 UNK 0.0303 34 H10 -2.6086 0.8847 1.2343 H 1 UNK 0.0351 35 H11 -0.6209 -2.9216 1.0870 H 1 UNK 0.0271 36 H12 -1.1718 -2.4300 -0.5070 H 1 UNK 0.0271 37 H13 2.6616 -0.0675 2.2577 H 1 UNK 0.0269 38 H14 1.1986 0.8931 2.1646 H 1 UNK 0.0269 39 H15 -2.4870 -1.7375 2.0997 H 1 UNK 0.0310 40 H16 -3.0642 -2.9056 0.9210 H 1 UNK 0.0310 41 H17 -2.9971 1.1200 -1.7430 H 1 UNK 0.0271 42 H18 -2.9625 2.4051 -0.5321 H 1 UNK 0.0271 43 H19 3.9348 1.7945 1.3476 H 1 UNK 0.0230 44 H20 3.0990 2.2640 2.8085 H 1 UNK 0.0230 45 H21 2.4742 2.7485 1.2503 H 1 UNK 0.0230 46 H22 -5.2305 2.0151 -1.3103 H 1 UNK 0.0268 47 H23 -5.0556 1.6015 0.3871 H 1 UNK 0.0268 48 H24 -4.8475 -2.0793 -0.1651 H 1 UNK 0.0572 49 H25 -1.4853 2.8575 0.9543 H 1 UNK 0.0534 50 H26 0.1573 3.5069 0.6802 H 1 UNK 0.0534 51 H27 -5.2570 -0.2430 -1.9553 H 1 UNK 0.0307 52 H28 -6.2861 -0.1480 -0.5195 H 1 UNK 0.0307 53 H29 3.4067 -0.3821 -3.9992 H 1 UNK 0.1229 @BOND 1 1 6 1 2 2 3 1 3 2 6 1 4 2 8 1 5 2 13 1 6 3 4 1 7 3 7 1 8 4 5 1 9 4 11 1 10 5 10 1 11 5 12 1 12 6 9 1 13 6 18 1 14 7 9 1 15 8 12 1 16 10 15 1 17 10 16 1 18 11 14 1 19 12 21 2 20 13 17 1 21 14 15 1 22 15 20 2 23 16 19 1 24 18 23 3 25 19 22 1 26 20 22 1 27 1 24 1 28 3 25 1 29 4 26 1 30 5 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 17 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 @MOLECULE FDBD00192 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1403 -1.6348 -2.0164 O.3 1 UNK -0.3531 2 O1 2.8845 1.0514 -0.1102 O.3 1 UNK -0.4498 3 O2 -3.1830 -1.9766 0.5398 O.2 1 UNK -0.2856 4 O3 -1.1450 2.7847 -0.7947 O.2 1 UNK -0.2856 5 O4 3.4997 2.4464 1.6148 O.2 1 UNK -0.2267 6 N 1.8081 -1.6752 1.6897 N.4 1 UNK 0.2439 7 N1 -0.3807 -1.6931 -0.1926 N.pl3 1 UNK -0.2880 8 N2 -3.7482 2.7597 -0.0441 N.pl3 1 UNK -0.3547 9 N3 5.0748 1.4958 0.2355 N.am 1 UNK -0.2950 10 C 1.9273 -1.7408 0.2352 C.3 1 UNK 0.0705 11 C1 0.9053 -1.1554 -0.6920 C.3 1 UNK 0.1948 12 C2 1.2531 -2.8313 1.0077 C.3 1 UNK 0.0421 13 C3 -0.2115 -2.8522 0.6742 C.3 1 UNK 0.0634 14 C4 0.6745 0.3904 -0.7317 C.3 1 UNK 0.0755 15 C5 -1.3213 -0.6944 -0.1140 C.2 1 UNK 0.0872 16 C6 -0.8074 0.4936 -0.4294 C.2 1 UNK 0.0368 17 C7 1.5205 1.2122 0.2351 C.3 1 UNK 0.1054 18 C8 -2.7235 -0.8722 0.2707 C.2 1 UNK 0.2050 19 C9 -1.6237 1.7088 -0.4499 C.2 1 UNK 0.2054 20 C10 2.2835 -1.0216 -2.5908 C.3 1 UNK 0.0393 21 C11 -3.5664 0.3694 0.3028 C.2 1 UNK 0.0224 22 C12 -3.0617 1.5763 -0.0345 C.2 1 UNK 0.0789 23 C13 -4.9904 0.1308 0.7304 C.3 1 UNK -0.0341 24 C14 3.7914 1.7281 0.6644 C.2 1 UNK 0.3977 25 H 1.1825 -0.9910 2.1150 H 1 UNK 0.2026 26 H1 2.4734 -1.5514 2.4529 H 1 UNK 0.2026 27 H2 -3.2915 3.5916 -0.3062 H 1 UNK 0.1424 28 H3 -4.6989 2.7794 0.2111 H 1 UNK 0.1424 29 H4 5.2368 0.9065 -0.5363 H 1 UNK 0.1482 30 H5 5.8331 1.9185 0.6998 H 1 UNK 0.1482 31 H6 2.7733 -1.5365 -0.3873 H 1 UNK 0.0954 32 H7 1.3520 -3.8803 1.1942 H 1 UNK 0.0925 33 H8 -0.4741 -3.7542 0.1620 H 1 UNK 0.0523 34 H9 -0.8366 -2.8179 1.5419 H 1 UNK 0.0523 35 H10 0.9752 0.8076 -1.6700 H 1 UNK 0.0431 36 H11 1.2496 2.2448 0.1632 H 1 UNK 0.0706 37 H12 1.3556 0.8801 1.2388 H 1 UNK 0.0706 38 H13 2.4324 -1.4008 -3.5802 H 1 UNK 0.0524 39 H14 3.1434 -1.2390 -1.9924 H 1 UNK 0.0524 40 H15 2.1369 0.0375 -2.6330 H 1 UNK 0.0524 41 H16 -5.1302 -0.9090 0.9406 H 1 UNK 0.0279 42 H17 -5.6533 0.4282 -0.0551 H 1 UNK 0.0279 43 H18 -5.1996 0.7037 1.6096 H 1 UNK 0.0279 @BOND 1 1 11 1 2 1 20 1 3 2 17 1 4 2 24 1 5 3 18 2 6 4 19 2 7 5 24 2 8 6 10 1 9 6 12 1 10 7 11 1 11 7 13 1 12 7 15 1 13 8 22 1 14 9 24 am 15 10 11 1 16 10 12 1 17 11 14 1 18 12 13 1 19 14 16 1 20 14 17 1 21 15 16 2 22 15 18 1 23 16 19 1 24 18 21 1 25 19 22 1 26 21 22 2 27 21 23 1 28 6 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 17 36 1 40 17 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 23 41 1 45 23 42 1 46 23 43 1 @MOLECULE FDBD00193 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6239 -1.5081 1.8054 O.2 1 UNK -0.2742 2 O1 -0.2823 0.4715 -2.3552 O.2 1 UNK -0.2742 3 O2 3.2426 1.9052 0.2092 O.2 1 UNK -0.2520 4 N 1.8710 0.2631 1.0503 N.am 1 UNK -0.2390 5 N1 1.4180 1.2525 -1.0277 N.am 1 UNK -0.2390 6 C -0.2838 -0.2036 -0.0262 C.3 1 UNK 0.1293 7 C1 -1.2601 0.7743 0.6520 C.3 1 UNK -0.0214 8 C2 -1.0471 -1.4637 -0.4595 C.3 1 UNK -0.0123 9 C3 -2.3262 1.2249 -0.3591 C.3 1 UNK -0.0519 10 C4 0.7682 -0.5771 1.0134 C.2 1 UNK 0.2360 11 C5 0.2734 0.5036 -1.2575 C.2 1 UNK 0.2360 12 C6 -1.8664 0.1157 1.8898 C.3 1 UNK -0.0610 13 C7 -3.3032 2.2455 0.2071 C.3 1 UNK -0.0650 14 C8 -0.1078 -2.4959 -0.9885 C.2 1 UNK -0.0897 15 C9 2.2376 1.2019 0.0934 C.2 1 UNK 0.3122 16 C10 0.0422 -3.7098 -0.4468 C.2 1 UNK -0.1026 17 H 2.4564 0.1863 1.8381 H 1 UNK 0.1591 18 H1 1.6774 1.8875 -1.7339 H 1 UNK 0.1591 19 H2 -0.7423 1.6517 0.9790 H 1 UNK 0.0313 20 H3 -1.7490 -1.2033 -1.2239 H 1 UNK 0.0322 21 H4 -1.5558 -1.8664 0.3913 H 1 UNK 0.0322 22 H5 -2.8791 0.3650 -0.6749 H 1 UNK 0.0266 23 H6 -1.8125 1.6960 -1.1710 H 1 UNK 0.0266 24 H7 -2.3944 -0.7689 1.6007 H 1 UNK 0.0233 25 H8 -2.5435 0.7972 2.3610 H 1 UNK 0.0233 26 H9 -1.0860 -0.1426 2.5748 H 1 UNK 0.0233 27 H10 -3.8390 1.8108 1.0250 H 1 UNK 0.0230 28 H11 -3.9937 2.5395 -0.5556 H 1 UNK 0.0230 29 H12 -2.7638 3.1036 0.5500 H 1 UNK 0.0230 30 H13 0.4577 -2.2599 -1.8188 H 1 UNK 0.0567 31 H14 -0.5091 -3.9758 0.3841 H 1 UNK 0.0532 32 H15 0.7092 -4.3803 -0.8598 H 1 UNK 0.0532 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 5 11 am 7 5 15 am 8 6 7 1 9 6 8 1 10 6 10 1 11 6 11 1 12 7 9 1 13 7 12 1 14 8 14 1 15 9 13 1 16 14 16 2 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 16 31 1 32 16 32 1 @MOLECULE FDBD00194 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1672 -1.9222 -1.0330 O.co2 1 UNK -0.5446 2 O1 6.6076 0.2152 -1.6689 O.co2 1 UNK -0.5446 3 C -3.1314 -1.8872 0.3159 C.3 1 UNK -0.0095 4 C1 -4.2164 0.6104 -1.0813 C.3 1 UNK -0.0095 5 C2 -4.6109 -1.6924 -0.0837 C.3 1 UNK -0.0431 6 C3 -4.7569 -0.8175 -1.3173 C.3 1 UNK -0.0431 7 C4 -2.3563 -0.5638 0.2792 C.ar 1 UNK -0.0374 8 C5 -2.8550 0.5901 -0.3746 C.ar 1 UNK -0.0377 9 C6 -3.1403 -2.5110 1.7320 C.3 1 UNK -0.0558 10 C7 -2.4536 -2.8848 -0.6495 C.3 1 UNK -0.0558 11 C8 -4.1336 1.2814 -2.4732 C.3 1 UNK -0.0558 12 C9 -5.2123 1.4127 -0.2146 C.3 1 UNK -0.0558 13 C10 -1.0814 -0.4971 0.8849 C.ar 1 UNK -0.0498 14 C11 -2.0820 1.7723 -0.3381 C.ar 1 UNK -0.0543 15 C12 -0.3308 0.6770 0.8887 C.ar 1 UNK -0.0147 16 C13 -0.8356 1.8159 0.2836 C.ar 1 UNK -0.0425 17 C14 0.9765 0.6739 1.5319 C.2 1 UNK -0.0176 18 C15 -0.0765 3.1034 0.2793 C.3 1 UNK -0.0391 19 C16 2.2654 0.3400 0.8395 C.ar 1 UNK -0.0178 20 C17 1.0669 0.9909 2.8514 C.2 1 UNK -0.0904 21 C18 2.9708 1.3584 0.2487 C.ar 1 UNK -0.0534 22 C19 2.6792 -0.9684 0.8298 C.ar 1 UNK -0.0534 23 C20 4.1688 1.0477 -0.3948 C.ar 1 UNK -0.0523 24 C21 3.8773 -1.2792 0.1865 C.ar 1 UNK -0.0523 25 C22 4.6221 -0.2711 -0.4259 C.ar 1 UNK -0.0027 26 C23 5.8712 -0.5949 -1.0965 C.2 1 UNK 0.0717 27 H -5.1307 -1.2316 0.7301 H 1 UNK 0.0274 28 H1 -5.0214 -2.6542 -0.3102 H 1 UNK 0.0274 29 H2 -4.2133 -1.2638 -2.1236 H 1 UNK 0.0274 30 H3 -5.7991 -0.7425 -1.5479 H 1 UNK 0.0274 31 H4 -3.6066 -1.8341 2.4170 H 1 UNK 0.0238 32 H5 -2.1346 -2.6990 2.0453 H 1 UNK 0.0238 33 H6 -3.6858 -3.4313 1.7129 H 1 UNK 0.0238 34 H7 -2.4374 -2.4713 -1.6362 H 1 UNK 0.0238 35 H8 -3.0026 -3.8032 -0.6566 H 1 UNK 0.0238 36 H9 -1.4513 -3.0709 -0.3243 H 1 UNK 0.0238 37 H10 -3.4474 0.7396 -3.0901 H 1 UNK 0.0238 38 H11 -3.7944 2.2902 -2.3632 H 1 UNK 0.0238 39 H12 -5.1018 1.2783 -2.9288 H 1 UNK 0.0238 40 H13 -5.2840 0.9640 0.7541 H 1 UNK 0.0238 41 H14 -6.1750 1.4090 -0.6816 H 1 UNK 0.0238 42 H15 -4.8676 2.4209 -0.1160 H 1 UNK 0.0238 43 H16 -0.6956 -1.3409 1.3368 H 1 UNK 0.0627 44 H17 -2.4506 2.6269 -0.7841 H 1 UNK 0.0623 45 H18 -0.6429 3.8497 -0.2376 H 1 UNK 0.0278 46 H19 0.8622 2.9624 -0.2145 H 1 UNK 0.0278 47 H20 0.0946 3.4199 1.2870 H 1 UNK 0.0278 48 H21 0.2160 1.2301 3.3841 H 1 UNK 0.0541 49 H22 1.9864 0.9922 3.3200 H 1 UNK 0.0541 50 H23 2.6236 2.3297 0.2798 H 1 UNK 0.0624 51 H24 2.1181 -1.7040 1.2870 H 1 UNK 0.0624 52 H25 4.7197 1.7935 -0.8479 H 1 UNK 0.0624 53 H26 4.2127 -2.2549 0.1636 H 1 UNK 0.0624 @BOND 1 1 26 ar 2 2 26 ar 3 3 5 1 4 3 7 1 5 3 9 1 6 3 10 1 7 4 6 1 8 4 8 1 9 4 11 1 10 4 12 1 11 5 6 1 12 7 8 ar 13 7 13 ar 14 8 14 ar 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 2 22 19 21 ar 23 19 22 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 25 ar 28 25 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 9 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 18 45 1 48 18 46 1 49 18 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 @MOLECULE FDBD00195 63 63 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.4856 -0.2029 -1.3796 S.O2 1 UNK 0.0403 2 O -0.6542 -0.4981 3.2808 O.3 1 UNK -0.3872 3 O1 -7.9255 -0.3199 -1.5153 O.2 1 UNK -0.1555 4 O2 -5.8519 1.1003 -1.3482 O.2 1 UNK -0.1555 5 N 2.2669 2.0223 -0.2108 N.4 1 UNK 0.2350 6 N1 -5.9851 -1.1633 -0.0404 N.pl3 1 UNK -0.2209 7 C 3.1406 1.1278 -0.9609 C.3 1 UNK -0.0319 8 C1 0.8957 1.9491 -0.7186 C.3 1 UNK -0.0318 9 C2 4.3758 0.7745 -0.1325 C.3 1 UNK -0.0125 10 C3 0.1931 0.6846 -0.2233 C.3 1 UNK -0.0099 11 C4 5.3014 -0.1722 -0.9011 C.3 1 UNK -0.0483 12 C5 0.1105 0.6635 1.3058 C.3 1 UNK -0.0179 13 C6 6.5758 -0.5353 -0.1332 C.3 1 UNK -0.0529 14 C7 2.7596 3.3992 -0.2769 C.3 1 UNK -0.0348 15 C8 -0.6112 -0.5769 1.8548 C.3 1 UNK 0.0804 16 C9 7.4653 -1.5391 -0.8700 C.3 1 UNK -0.0533 17 C10 -2.0284 -0.7313 1.3539 C.ar 1 UNK -0.0190 18 C11 8.7267 -1.8554 -0.0652 C.3 1 UNK -0.0559 19 C12 1.8581 4.3429 0.5009 C.3 1 UNK -0.0245 20 C13 -2.9548 0.2918 1.5561 C.ar 1 UNK -0.0543 21 C14 -2.4109 -1.8973 0.6906 C.ar 1 UNK -0.0543 22 C15 9.6309 -2.8277 -0.8062 C.3 1 UNK -0.0653 23 C16 -4.2634 0.1489 1.0950 C.ar 1 UNK -0.0390 24 C17 -3.7194 -2.0402 0.2295 C.ar 1 UNK -0.0390 25 C18 -4.6458 -1.0170 0.4316 C.ar 1 UNK 0.0477 26 C19 -5.7643 -1.1284 -2.7167 C.3 1 UNK 0.0736 27 H 0.2466 -0.3984 3.6264 H 1 UNK 0.2102 28 H1 2.2678 1.7241 0.7646 H 1 UNK 0.2033 29 H2 -6.6058 -1.7961 0.3880 H 1 UNK 0.1733 30 H3 3.4482 1.6108 -1.8648 H 1 UNK 0.0814 31 H4 2.6059 0.2295 -1.1889 H 1 UNK 0.0814 32 H5 0.9190 1.9399 -1.7883 H 1 UNK 0.0814 33 H6 0.3549 2.8007 -0.3620 H 1 UNK 0.0814 34 H7 4.0645 0.2993 0.7742 H 1 UNK 0.0317 35 H8 4.9118 1.6757 0.0806 H 1 UNK 0.0317 36 H9 0.7406 -0.1725 -0.5557 H 1 UNK 0.0318 37 H10 -0.8014 0.6714 -0.6178 H 1 UNK 0.0318 38 H11 5.5819 0.2997 -1.8195 H 1 UNK 0.0267 39 H12 4.7601 -1.0811 -1.0615 H 1 UNK 0.0267 40 H13 -0.4176 1.5358 1.6301 H 1 UNK 0.0295 41 H14 1.1132 0.6396 1.6786 H 1 UNK 0.0295 42 H15 6.2951 -0.9585 0.8086 H 1 UNK 0.0265 43 H16 7.1430 0.3649 -0.0197 H 1 UNK 0.0265 44 H17 2.7905 3.7102 -1.3003 H 1 UNK 0.0812 45 H18 3.7374 3.4305 0.1564 H 1 UNK 0.0812 46 H19 -0.0559 -1.4241 1.5102 H 1 UNK 0.0643 47 H20 7.7490 -1.1259 -1.8153 H 1 UNK 0.0265 48 H21 6.9133 -2.4457 -1.0048 H 1 UNK 0.0265 49 H22 8.4424 -2.2892 0.8707 H 1 UNK 0.0263 50 H23 9.2661 -0.9437 0.0859 H 1 UNK 0.0263 51 H24 0.8744 4.3241 0.0803 H 1 UNK 0.0281 52 H25 2.2504 5.3369 0.4463 H 1 UNK 0.0281 53 H26 1.8146 4.0324 1.5239 H 1 UNK 0.0281 54 H27 -2.6719 1.1545 2.0469 H 1 UNK 0.0622 55 H28 -1.7256 -2.6543 0.5410 H 1 UNK 0.0622 56 H29 9.1091 -3.7478 -0.9675 H 1 UNK 0.0230 57 H30 10.5089 -3.0131 -0.2234 H 1 UNK 0.0230 58 H31 9.9110 -2.4064 -1.7491 H 1 UNK 0.0230 59 H32 -4.9487 0.9058 1.2447 H 1 UNK 0.0637 60 H33 -4.0023 -2.9029 -0.2612 H 1 UNK 0.0637 61 H34 -5.9909 -0.6483 -3.6457 H 1 UNK 0.0482 62 H35 -6.1652 -2.1205 -2.7208 H 1 UNK 0.0482 63 H36 -4.7030 -1.1731 -2.5878 H 1 UNK 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 26 1 5 2 15 1 6 5 7 1 7 5 8 1 8 5 14 1 9 6 25 1 10 7 9 1 11 8 10 1 12 9 11 1 13 10 12 1 14 11 13 1 15 12 15 1 16 13 16 1 17 14 19 1 18 15 17 1 19 16 18 1 20 17 20 ar 21 17 21 ar 22 18 22 1 23 20 23 ar 24 21 24 ar 25 23 25 ar 26 24 25 ar 27 2 27 1 28 5 28 1 29 6 29 1 30 7 30 1 31 7 31 1 32 8 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 10 36 1 37 10 37 1 38 11 38 1 39 11 39 1 40 12 40 1 41 12 41 1 42 13 42 1 43 13 43 1 44 14 44 1 45 14 45 1 46 15 46 1 47 16 47 1 48 16 48 1 49 18 49 1 50 18 50 1 51 19 51 1 52 19 52 1 53 19 53 1 54 20 54 1 55 21 55 1 56 22 56 1 57 22 57 1 58 22 58 1 59 23 59 1 60 24 60 1 61 26 61 1 62 26 62 1 63 26 63 1 @MOLECULE FDBD00196 112 120 0 0 0 SMALL USER_CHARGES @ATOM 1 O 4.5232 -5.8612 -2.2231 O.3 1 UNK -0.3754 2 O1 6.3096 -5.4922 0.9778 O.3 1 UNK -0.3873 3 O2 7.2877 -7.1965 -1.0273 O.2 1 UNK -0.2727 4 O3 8.6608 0.7962 0.7603 O.3 1 UNK -0.4947 5 O4 7.0625 1.9658 2.6517 O.3 1 UNK -0.4670 6 O5 4.8234 1.7025 2.6343 O.2 1 UNK -0.2494 7 O6 7.1310 6.6516 1.9833 O.3 1 UNK -0.3833 8 N 2.8196 -2.8074 0.3274 N.4 1 UNK 0.2416 9 N1 7.1830 -3.5248 -0.9342 N.3 1 UNK -0.3252 10 N2 7.1987 -6.2484 -3.0623 N.am 1 UNK -0.3268 11 N3 4.9210 5.8575 -0.1928 N.4 1 UNK 0.2377 12 N4 4.0254 1.4988 -1.1188 N.4 1 UNK -0.3565 13 C 4.8600 -3.0813 -0.8968 C.3 1 UNK 0.0674 14 C1 4.1111 -3.5442 0.3879 C.3 1 UNK 0.0031 15 C2 5.9412 -4.0338 -1.5114 C.3 1 UNK 0.0780 16 C3 3.9407 -5.0864 0.5336 C.3 1 UNK 0.0614 17 C4 5.6166 -5.5367 -1.3581 C.3 1 UNK 0.1874 18 C5 3.7636 -2.6743 -1.8886 C.3 1 UNK 0.0042 19 C6 5.2257 -5.8293 0.1042 C.3 1 UNK 0.1084 20 C7 5.7193 -1.8771 -0.5087 C.3 1 UNK -0.0122 21 C8 2.7030 -2.0812 -0.9506 C.3 1 UNK -0.0302 22 C9 3.7251 -5.5191 2.0068 C.3 1 UNK -0.0391 23 C10 7.0458 -2.2648 -0.4876 C.3 1 UNK 0.0373 24 C11 2.7615 -5.5800 -0.2573 C.2 1 UNK -0.0690 25 C12 1.5710 -3.5777 0.4734 C.3 1 UNK -0.0127 26 C13 1.6368 -4.8642 -0.2962 C.2 1 UNK -0.0426 27 C14 6.7725 -6.4001 -1.7952 C.2 1 UNK 0.2467 28 C15 5.3523 -0.5725 -0.1873 C.3 1 UNK -0.0479 29 C16 8.4193 -4.2782 -0.8326 C.3 1 UNK 0.0011 30 C17 8.0517 -1.4015 -0.0564 C.3 1 UNK 0.0017 31 C18 2.6526 -4.7156 2.7670 C.3 1 UNK -0.0642 32 C19 6.3508 0.3292 0.2014 C.3 1 UNK 0.0172 33 C20 7.6883 -0.0948 0.2993 C.3 1 UNK 0.1265 34 C21 5.9474 1.7767 0.5297 C.3 1 UNK 0.1362 35 C22 7.0251 2.7587 -0.0143 C.3 1 UNK -0.0197 36 C23 4.5696 2.1405 -0.0634 C.3 1 UNK 0.0420 37 C24 6.6626 4.2271 0.2806 C.3 1 UNK 0.0037 38 C25 5.8839 1.8105 2.0368 C.2 1 UNK 0.3235 39 C26 7.7907 5.2553 0.1069 C.3 1 UNK -0.0113 40 C27 5.5894 4.6674 -0.7261 C.3 1 UNK -0.0288 41 C28 3.6730 3.1387 0.3453 C.3 1 UNK -0.0127 42 C29 7.2484 6.6376 0.5577 C.3 1 UNK 0.1057 43 C30 5.8616 6.9886 -0.0487 C.3 1 UNK -0.0024 44 C31 3.8480 4.1775 1.4558 C.3 1 UNK 0.0150 45 C32 3.9845 5.6342 0.9323 C.3 1 UNK -0.0276 46 C33 2.5570 3.0288 -0.4802 C.3 1 UNK 0.0033 47 C34 9.9874 0.2649 0.8672 C.3 1 UNK 0.0788 48 C35 2.8058 2.0008 -1.3806 C.3 1 UNK 0.0470 49 C36 8.2627 7.7284 0.1597 C.3 1 UNK -0.0218 50 C37 1.3648 3.7530 -0.5003 C.3 1 UNK -0.0523 51 C38 1.8722 1.6374 -2.3514 C.3 1 UNK -0.0378 52 C39 8.4379 7.7834 -1.3708 C.3 1 UNK -0.0625 53 C40 6.9313 1.9941 4.0790 C.3 1 UNK 0.0817 54 C41 0.4231 3.3950 -1.4716 C.3 1 UNK -0.0611 55 C42 0.6717 2.3565 -2.3792 C.3 1 UNK -0.0598 56 H 3.7499 -5.3282 -1.9806 H 1 UNK 0.2110 57 H1 6.0557 -5.6791 1.8951 H 1 UNK 0.2100 58 H2 6.4968 5.9727 2.2622 H 1 UNK 0.2104 59 H3 2.8855 -2.2114 1.1526 H 1 UNK 0.2040 60 H4 7.9506 -6.7888 -3.3968 H 1 UNK 0.1450 61 H5 6.7586 -5.5970 -3.6550 H 1 UNK 0.1450 62 H6 4.2535 6.1444 -0.9087 H 1 UNK 0.2035 63 H7 4.4573 0.7712 -1.6222 H 1 UNK 0.1656 64 H8 4.6768 -3.3194 1.2678 H 1 UNK 0.0870 65 H9 6.0017 -4.0143 -2.5795 H 1 UNK 0.0545 66 H10 3.3843 -3.5217 -2.4206 H 1 UNK 0.0328 67 H11 4.0950 -2.0013 -2.6516 H 1 UNK 0.0328 68 H12 5.0191 -6.8768 0.1744 H 1 UNK 0.0638 69 H13 2.8848 -1.0375 -0.8004 H 1 UNK 0.0815 70 H14 1.7214 -2.1821 -1.3643 H 1 UNK 0.0815 71 H15 4.6542 -5.4076 2.5256 H 1 UNK 0.0274 72 H16 3.3771 -6.5304 1.9753 H 1 UNK 0.0274 73 H17 2.8222 -6.4733 -0.7705 H 1 UNK 0.0579 74 H18 0.7542 -2.9922 0.1061 H 1 UNK 0.0861 75 H19 1.4329 -3.8080 1.5092 H 1 UNK 0.0861 76 H20 0.8261 -5.1894 -0.8459 H 1 UNK 0.0622 77 H21 4.3648 -0.2764 -0.2346 H 1 UNK 0.0625 78 H22 8.2799 -5.2510 -1.2558 H 1 UNK 0.0428 79 H23 8.6955 -4.3732 0.1968 H 1 UNK 0.0428 80 H24 9.1939 -3.7658 -1.3639 H 1 UNK 0.0428 81 H25 9.0335 -1.7144 -0.0007 H 1 UNK 0.0673 82 H26 2.9518 -3.6901 2.8281 H 1 UNK 0.0230 83 H27 2.5412 -5.1140 3.7538 H 1 UNK 0.0230 84 H28 1.7200 -4.7846 2.2471 H 1 UNK 0.0230 85 H29 7.1092 2.6287 -1.0730 H 1 UNK 0.0287 86 H30 7.9513 2.5402 0.4749 H 1 UNK 0.0287 87 H31 6.3720 4.2238 1.3104 H 1 UNK 0.0354 88 H32 8.0884 5.2987 -0.9199 H 1 UNK 0.0299 89 H33 8.6413 4.9787 0.6941 H 1 UNK 0.0299 90 H34 6.0471 4.8994 -1.6650 H 1 UNK 0.0817 91 H35 4.8793 3.8812 -0.8764 H 1 UNK 0.0817 92 H36 5.4021 7.7200 0.5828 H 1 UNK 0.0843 93 H37 6.0565 7.3347 -1.0423 H 1 UNK 0.0843 94 H38 4.7300 3.9338 2.0105 H 1 UNK 0.0366 95 H39 2.9644 4.1432 2.0583 H 1 UNK 0.0366 96 H40 3.0147 5.9554 0.6141 H 1 UNK 0.0818 97 H41 4.3956 6.1871 1.7509 H 1 UNK 0.0818 98 H42 10.6484 1.0256 1.2269 H 1 UNK 0.0660 99 H43 10.3168 -0.0681 -0.0948 H 1 UNK 0.0660 100 H44 9.9876 -0.5595 1.5494 H 1 UNK 0.0660 101 H45 9.2072 7.5109 0.6130 H 1 UNK 0.0292 102 H46 7.8963 8.6756 0.4964 H 1 UNK 0.0292 103 H47 1.1857 4.5171 0.1699 H 1 UNK 0.0624 104 H48 2.0583 0.8728 -3.0190 H 1 UNK 0.0638 105 H49 8.8043 6.8414 -1.7219 H 1 UNK 0.0231 106 H50 9.1363 8.5540 -1.6224 H 1 UNK 0.0231 107 H51 7.4947 7.9930 -1.8305 H 1 UNK 0.0231 108 H52 7.8965 2.1195 4.5235 H 1 UNK 0.0661 109 H53 6.5002 1.0745 4.4159 H 1 UNK 0.0661 110 H54 6.2992 2.8094 4.3630 H 1 UNK 0.0661 111 H55 -0.4722 3.9059 -1.5205 H 1 UNK 0.0618 112 H56 -0.0449 2.1171 -3.0822 H 1 UNK 0.0618 @BOND 1 27 3 2 2 33 4 1 3 4 47 1 4 38 5 1 5 5 53 1 6 38 6 2 7 14 8 1 8 21 8 1 9 8 25 1 10 9 15 1 11 23 9 1 12 9 29 1 13 27 10 am 14 40 11 1 15 11 43 1 16 11 45 1 17 36 12 1 18 12 48 1 19 13 14 1 20 13 15 1 21 13 18 1 22 20 13 1 23 14 16 1 24 15 17 1 25 16 19 1 26 16 22 1 27 16 24 1 28 17 1 1 29 17 19 1 30 17 27 1 31 18 21 1 32 19 2 1 33 20 23 1 34 28 20 1 35 22 31 1 36 30 23 1 37 24 26 2 38 25 26 1 39 32 28 1 40 33 30 1 41 32 33 1 42 34 32 1 43 35 34 1 44 34 36 1 45 34 38 1 46 37 35 1 47 36 41 1 48 37 39 1 49 37 40 1 50 39 42 1 51 41 44 1 52 41 46 1 53 42 7 1 54 42 43 1 55 42 49 1 56 44 45 1 57 46 48 1 58 46 50 1 59 48 51 1 60 49 52 1 61 50 54 1 62 51 55 1 63 54 55 1 64 1 56 1 65 2 57 1 66 7 58 1 67 8 59 1 68 10 60 1 69 10 61 1 70 11 62 1 71 12 63 1 72 14 64 1 73 15 65 1 74 18 66 1 75 18 67 1 76 19 68 1 77 21 69 1 78 21 70 1 79 22 71 1 80 22 72 1 81 24 73 1 82 25 74 1 83 25 75 1 84 26 76 1 85 28 77 1 86 29 78 1 87 29 79 1 88 29 80 1 89 30 81 1 90 31 82 1 91 31 83 1 92 31 84 1 93 35 85 1 94 35 86 1 95 37 87 1 96 39 88 1 97 39 89 1 98 40 90 1 99 40 91 1 100 43 92 1 101 43 93 1 102 44 94 1 103 44 95 1 104 45 96 1 105 45 97 1 106 47 98 1 107 47 99 1 108 47 100 1 109 49 101 1 110 49 102 1 111 50 103 1 112 51 104 1 113 52 105 1 114 52 106 1 115 52 107 1 116 53 108 1 117 53 109 1 118 53 110 1 119 54 111 1 120 55 112 1 @MOLECULE FDBD00197 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.7187 -1.0015 0.6077 Cl 1 UNK -0.0815 2 S -3.1006 1.6618 -0.2592 S.O2 1 UNK 0.0574 3 O 1.7196 -2.5910 -0.3098 O.3 1 UNK -0.3639 4 O1 3.0446 0.8709 -2.6267 O.2 1 UNK -0.2701 5 O2 -2.3002 2.4665 -1.1681 O.2 1 UNK -0.1532 6 O3 -4.5087 1.4301 -0.5389 O.2 1 UNK -0.1532 7 N 1.6044 -0.7674 -1.7471 N.am 1 UNK -0.2761 8 N1 -2.9475 2.2905 1.3209 N.3 1 UNK -0.2035 9 C 1.2245 -1.2617 -0.4270 C.3 1 UNK 0.1867 10 C1 2.0393 -0.3736 0.4742 C.ar 1 UNK 0.0189 11 C2 -0.2700 -1.1824 -0.1698 C.ar 1 UNK 0.0088 12 C3 2.8035 0.5160 -0.2860 C.ar 1 UNK 0.0446 13 C4 2.5328 0.2649 -1.7043 C.2 1 UNK 0.2470 14 C5 -0.9419 0.0345 -0.3069 C.ar 1 UNK -0.0261 15 C6 2.1225 -0.3512 1.8561 C.ar 1 UNK -0.0532 16 C7 -0.9781 -2.3264 0.2047 C.ar 1 UNK -0.0524 17 C8 -2.3146 0.1068 -0.0705 C.ar 1 UNK 0.1236 18 C9 3.6525 1.4472 0.2797 C.ar 1 UNK -0.0492 19 C10 2.9749 0.5829 2.4540 C.ar 1 UNK -0.0613 20 C11 -2.3510 -2.2540 0.4411 C.ar 1 UNK -0.0411 21 C12 -3.0192 -1.0374 0.3034 C.ar 1 UNK 0.0673 22 C13 3.7320 1.4746 1.6725 C.ar 1 UNK -0.0610 23 H 2.6743 -2.5967 -0.4811 H 1 UNK 0.2127 24 H1 1.2383 -1.1303 -2.5858 H 1 UNK 0.1524 25 H2 -3.3724 3.2169 1.3609 H 1 UNK 0.1442 26 H3 -1.9596 2.3587 1.5654 H 1 UNK 0.1442 27 H4 -0.4216 0.8817 -0.5836 H 1 UNK 0.0642 28 H5 1.5698 -1.0069 2.4303 H 1 UNK 0.0622 29 H6 -0.4847 -3.2271 0.3067 H 1 UNK 0.0622 30 H7 4.2048 2.0954 -0.3033 H 1 UNK 0.0625 31 H8 3.0494 0.6184 3.4827 H 1 UNK 0.0618 32 H9 -2.8723 -3.1006 0.7179 H 1 UNK 0.0633 33 H10 4.3533 2.1568 2.1346 H 1 UNK 0.0618 @BOND 1 1 21 1 2 2 5 2 3 2 6 2 4 2 8 1 5 2 17 1 6 3 9 1 7 4 13 2 8 7 9 1 9 7 13 am 10 9 10 1 11 9 11 1 12 10 12 ar 13 10 15 ar 14 11 14 ar 15 11 16 ar 16 12 13 1 17 12 18 ar 18 14 17 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 22 ar 24 20 21 ar 25 3 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 19 31 1 34 20 32 1 35 22 33 1 @MOLECULE FDBD00198 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5139 -1.9596 1.2705 O.2 1 UNK -0.2742 2 O1 -0.1703 0.6418 -2.2575 O.2 1 UNK -0.2742 3 O2 2.9772 2.3402 0.6175 O.2 1 UNK -0.2520 4 N 2.1707 0.2218 1.0015 N.am 1 UNK -0.2390 5 N1 1.3290 1.5216 -0.7605 N.am 1 UNK -0.2390 6 C 0.1648 -0.5577 -0.1768 C.3 1 UNK 0.1257 7 C1 -0.9983 -0.0959 0.7193 C.3 1 UNK -0.0215 8 C2 -2.2662 0.2412 -0.0871 C.3 1 UNK -0.0493 9 C3 -0.2460 -1.8355 -0.9229 C.3 1 UNK -0.0332 10 C4 1.3437 -0.8610 0.7426 C.2 1 UNK 0.2357 11 C5 0.4242 0.5591 -1.1829 C.2 1 UNK 0.2357 12 C6 -1.3172 -1.1806 1.7512 C.3 1 UNK -0.0610 13 C7 -3.4163 0.7658 0.7760 C.3 1 UNK -0.0556 14 C8 0.9071 -2.3830 -1.7335 C.3 1 UNK -0.0639 15 C9 2.2008 1.4315 0.3179 C.2 1 UNK 0.3122 16 C10 -4.6171 1.1504 -0.0753 C.3 1 UNK -0.0653 17 H 2.8037 0.1230 1.7490 H 1 UNK 0.1591 18 H1 1.3566 2.3575 -1.2799 H 1 UNK 0.1591 19 H2 -0.6846 0.8017 1.2100 H 1 UNK 0.0313 20 H3 -2.5952 -0.6455 -0.5875 H 1 UNK 0.0268 21 H4 -2.0058 1.0205 -0.7725 H 1 UNK 0.0268 22 H5 -1.0602 -1.6109 -1.5798 H 1 UNK 0.0277 23 H6 -0.5375 -2.5720 -0.2035 H 1 UNK 0.0277 24 H7 -1.6292 -2.0715 1.2474 H 1 UNK 0.0233 25 H8 -2.1020 -0.8412 2.3945 H 1 UNK 0.0233 26 H9 -0.4434 -1.3873 2.3331 H 1 UNK 0.0233 27 H10 -3.0819 1.6270 1.3159 H 1 UNK 0.0263 28 H11 -3.7147 -0.0111 1.4485 H 1 UNK 0.0263 29 H12 1.2102 -1.6566 -2.4583 H 1 UNK 0.0230 30 H13 0.5990 -3.2779 -2.2327 H 1 UNK 0.0230 31 H14 1.7281 -2.6020 -1.0831 H 1 UNK 0.0230 32 H15 -4.3378 1.9277 -0.7556 H 1 UNK 0.0230 33 H16 -5.4068 1.4974 0.5579 H 1 UNK 0.0230 34 H17 -4.9513 0.2967 -0.6270 H 1 UNK 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 15 2 4 4 10 am 5 4 15 am 6 5 11 am 7 5 15 am 8 6 7 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 8 1 13 7 12 1 14 8 13 1 15 9 14 1 16 13 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE FDBD00199 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0361 -2.0835 0.9381 O.co2 1 UNK -0.5495 2 O1 -0.0363 -1.6209 -1.2811 O.co2 1 UNK -0.5495 3 C 0.0033 0.2266 0.3127 C.3 1 UNK -0.0014 4 C1 -1.2719 0.9645 -0.1373 C.3 1 UNK -0.0454 5 C2 1.2906 0.9120 -0.1867 C.3 1 UNK -0.0454 6 C3 -2.5822 0.3510 0.3741 C.3 1 UNK -0.0553 7 C4 2.5926 0.3283 0.3715 C.3 1 UNK -0.0553 8 C5 -0.0073 -1.2331 -0.1204 C.2 1 UNK 0.0448 9 C6 -3.8289 1.0594 -0.1333 C.3 1 UNK -0.0653 10 C7 3.8041 1.0956 -0.1376 C.3 1 UNK -0.0653 11 H 0.0029 0.2682 1.3819 H 1 UNK 0.0360 12 H1 -1.2982 0.9625 -1.2070 H 1 UNK 0.0271 13 H2 -1.2154 1.9479 0.2807 H 1 UNK 0.0271 14 H3 1.2450 1.9450 0.0885 H 1 UNK 0.0271 15 H4 1.3219 0.7555 -1.2447 H 1 UNK 0.0271 16 H5 -2.5807 0.3944 1.4432 H 1 UNK 0.0263 17 H6 -2.6217 -0.6529 0.0059 H 1 UNK 0.0263 18 H7 2.6747 -0.6944 0.0679 H 1 UNK 0.0263 19 H8 2.5676 0.4050 1.4385 H 1 UNK 0.0263 20 H9 -3.8299 2.0717 0.2134 H 1 UNK 0.0230 21 H10 -4.6992 0.5560 0.2330 H 1 UNK 0.0230 22 H11 -3.8346 1.0488 -1.2032 H 1 UNK 0.0230 23 H12 3.8453 1.0298 -1.2048 H 1 UNK 0.0230 24 H13 4.6945 0.6744 0.2804 H 1 UNK 0.0230 25 H14 3.7243 2.1221 0.1536 H 1 UNK 0.0230 @BOND 1 1 8 ar 2 2 8 ar 3 3 4 1 4 3 5 1 5 3 8 1 6 4 6 1 7 5 7 1 8 6 9 1 9 7 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBD00200 187 189 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.1250 -8.1094 1.0842 O.2 1 UNK -0.2737 2 O1 3.7364 15.9889 0.3237 O.2 1 UNK -0.2737 3 O2 6.6443 -6.4516 0.4280 O.2 1 UNK -0.2688 4 O3 6.1298 17.8450 -1.0811 O.2 1 UNK -0.2688 5 O4 1.3776 -5.4019 -1.3114 O.2 1 UNK -0.2695 6 O5 -0.7781 19.3657 -2.0598 O.2 1 UNK -0.2695 7 O6 6.0487 -2.4426 -2.7785 O.2 1 UNK -0.2734 8 O7 6.0330 22.7935 -2.5537 O.2 1 UNK -0.2734 9 O8 1.4021 -1.4113 -3.4753 O.2 1 UNK -0.2737 10 O9 -1.7206 -4.0761 -4.0757 O.3 1 UNK -0.3927 11 O10 2.8914 22.1008 -3.3251 O.2 1 UNK -0.2738 12 O11 2.9836 1.2060 0.1795 O.2 1 UNK -0.2756 13 O12 2.8252 27.1848 0.0475 O.2 1 UNK -0.2756 14 O13 10.4858 -5.7814 -1.3833 O.2 1 UNK -0.2527 15 O14 9.4517 17.7650 -2.1422 O.2 1 UNK -0.2527 16 N 5.8561 -6.1622 2.9924 N.pl3 1 UNK -0.2335 17 N1 5.2928 19.0755 3.3748 N.pl3 1 UNK -0.2335 18 N2 4.4794 -5.8020 0.4629 N.am 1 UNK -0.2962 19 N3 5.1469 19.0690 0.5412 N.am 1 UNK -0.2962 20 N4 5.9598 -6.8807 5.1437 N.2 1 UNK -0.1174 21 N5 4.7281 18.3162 5.4395 N.2 1 UNK -0.1174 22 N6 1.8372 -5.8864 1.3748 N.am 1 UNK -0.3078 23 N7 2.6332 17.9597 0.1481 N.am 1 UNK -0.3078 24 N8 7.8030 -6.2870 4.0796 N.pl3 1 UNK -0.2518 25 N9 6.4654 19.6563 5.1857 N.pl3 1 UNK -0.2518 26 N10 5.0532 -3.8096 -1.2548 N.am 1 UNK -0.2788 27 N11 -0.0921 -3.7387 -1.7582 N.am 1 UNK -0.2974 28 N12 5.2498 21.1977 -1.1365 N.am 1 UNK -0.2788 29 N13 1.1075 20.2662 -1.1943 N.am 1 UNK -0.2996 30 N14 -1.6031 -4.9005 0.3094 N.4 1 UNK 0.2285 31 N15 2.6904 -2.9643 -2.4517 N.am 1 UNK -0.3010 32 N16 -0.9169 17.2854 -0.4098 N.4 1 UNK 0.2285 33 N17 2.8841 22.6487 -1.1237 N.am 1 UNK -0.3011 34 N18 4.4429 -0.0620 -0.9966 N.am 1 UNK -0.3129 35 N19 3.1152 25.5463 -1.4562 N.am 1 UNK -0.3129 36 N20 4.4697 3.2393 1.7609 N.4 1 UNK 0.2211 37 N21 6.7506 27.1784 1.4009 N.4 1 UNK 0.2211 38 N22 8.3370 -5.2385 -1.1454 N.am 1 UNK -0.2743 39 N23 7.9711 19.3582 -2.6279 N.am 1 UNK -0.2743 40 N24 5.1879 8.3765 0.6992 N.4 1 UNK 0.2185 41 N25 6.2054 32.3942 0.9103 N.4 1 UNK 0.2185 42 N26 9.7379 -4.0393 -2.5554 N.am 1 UNK -0.3131 43 N27 8.5748 18.8848 -0.4300 N.am 1 UNK -0.3131 44 C 4.4179 -6.3391 2.8636 C.3 1 UNK 0.0988 45 C1 4.2332 18.3590 2.6812 C.3 1 UNK 0.0988 46 C2 4.0793 -6.8141 1.4302 C.3 1 UNK 0.1315 47 C3 4.7569 17.8931 1.3033 C.3 1 UNK 0.1315 48 C4 3.9073 -7.3782 3.8813 C.3 1 UNK 0.0154 49 C5 3.7766 17.1354 3.5007 C.3 1 UNK 0.0154 50 C6 4.5348 -7.0817 5.2543 C.3 1 UNK 0.1074 51 C7 3.5917 17.5618 4.9672 C.3 1 UNK 0.1074 52 C8 2.5916 -6.9985 1.2825 C.2 1 UNK 0.2368 53 C9 3.6625 17.1871 0.5463 C.2 1 UNK 0.2368 54 C10 6.5136 -6.4510 4.0803 C.cat 1 UNK 0.3625 55 C11 5.4736 18.9981 4.6638 C.cat 1 UNK 0.3625 56 C12 0.4007 -6.0024 1.2053 C.3 1 UNK 0.0631 57 C13 1.5330 17.3526 -0.5752 C.3 1 UNK 0.0631 58 C14 5.7596 -5.7016 0.0464 C.2 1 UNK 0.2601 59 C15 5.7919 18.9305 -0.6354 C.2 1 UNK 0.2601 60 C16 -0.1404 -4.7955 0.4129 C.3 1 UNK 0.0689 61 C17 0.2550 18.1679 -0.3064 C.3 1 UNK 0.0689 62 C18 6.0714 -4.6294 -0.9172 C.2 1 UNK 0.1100 63 C19 6.0648 20.1563 -1.4054 C.2 1 UNK 0.1100 64 C20 3.7863 -2.0271 -2.2898 C.3 1 UNK 0.1152 65 C21 0.4573 -4.6783 -0.9638 C.2 1 UNK 0.2633 66 C22 4.1597 23.3436 -1.2090 C.3 1 UNK 0.1152 67 C23 0.1496 19.3201 -1.2671 C.2 1 UNK 0.2633 68 C24 0.4361 -3.5447 -3.0964 C.3 1 UNK 0.1227 69 C25 1.0202 21.4125 -2.0822 C.3 1 UNK 0.0968 70 C26 3.5233 -1.1837 -1.0287 C.3 1 UNK 0.0385 71 C27 4.0335 24.6104 -2.0797 C.3 1 UNK 0.0385 72 C28 5.0734 -2.7810 -2.1278 C.2 1 UNK 0.2392 73 C29 5.2442 22.4232 -1.6988 C.2 1 UNK 0.2392 74 C30 4.5295 3.4589 0.3081 C.3 1 UNK -0.0158 75 C31 5.4389 27.4764 0.8077 C.3 1 UNK -0.0158 76 C32 1.5508 -2.5381 -3.0290 C.2 1 UNK 0.2362 77 C33 2.3539 22.0857 -2.2294 C.2 1 UNK 0.2337 78 C34 5.4653 4.6425 -0.0009 C.3 1 UNK -0.0045 79 C35 5.0672 2.1902 -0.3832 C.3 1 UNK 0.0667 80 C36 5.5329 28.7659 -0.0300 C.3 1 UNK -0.0045 81 C37 5.0174 26.3069 -0.1035 C.3 1 UNK 0.0667 82 C38 7.2871 -4.4512 -1.4470 C.2 1 UNK 0.0240 83 C39 7.0233 20.2729 -2.3338 C.2 1 UNK 0.0240 84 C40 -0.7055 -3.0704 -4.0167 C.3 1 UNK 0.0711 85 C41 -0.0244 22.4174 -1.5600 C.3 1 UNK -0.0381 86 C42 4.8513 5.9471 0.5404 C.3 1 UNK -0.0076 87 C43 4.0653 1.0690 -0.3705 C.2 1 UNK 0.2185 88 C44 5.8207 29.9671 0.8892 C.3 1 UNK -0.0076 89 C45 3.5645 26.3808 -0.4970 C.2 1 UNK 0.2185 90 C46 5.7859 7.1254 0.2115 C.3 1 UNK -0.0352 91 C47 5.9192 31.2464 0.0381 C.3 1 UNK -0.0352 92 C48 9.5576 -5.0489 -1.6830 C.2 1 UNK 0.3009 93 C49 8.6907 18.6324 -1.7470 C.2 1 UNK 0.3009 94 H -2.4388 -3.7770 -4.6550 H 1 UNK 0.2095 95 H1 6.3562 -5.8078 2.2220 H 1 UNK 0.2447 96 H2 5.8999 19.6437 2.8477 H 1 UNK 0.2447 97 H3 3.8046 -5.1801 0.1064 H 1 UNK 0.1499 98 H4 4.9397 19.9680 0.8849 H 1 UNK 0.1499 99 H5 2.2524 -5.0118 1.5538 H 1 UNK 0.1490 100 H6 2.6281 18.9242 0.3457 H 1 UNK 0.1490 101 H7 8.2567 -5.9561 3.2710 H 1 UNK 0.2412 102 H8 8.3259 -6.4937 4.8877 H 1 UNK 0.2412 103 H9 7.0580 20.1918 4.6101 H 1 UNK 0.2412 104 H10 6.6241 19.6194 6.1566 H 1 UNK 0.2412 105 H11 4.1921 -3.9833 -0.8104 H 1 UNK 0.1550 106 H12 -0.8430 -3.1902 -1.4348 H 1 UNK 0.1497 107 H13 4.5717 21.0426 -0.4398 H 1 UNK 0.1550 108 H14 1.8500 20.1819 -0.5533 H 1 UNK 0.1496 109 H15 -2.0052 -4.9798 1.2434 H 1 UNK 0.2002 110 H16 -1.8469 -5.7266 -0.2369 H 1 UNK 0.2002 111 H17 -1.9721 -4.0680 -0.1501 H 1 UNK 0.2002 112 H18 2.7784 -3.8956 -2.1448 H 1 UNK 0.1496 113 H19 -0.8209 16.5139 0.2505 H 1 UNK 0.2002 114 H20 -0.9812 16.9153 -1.3581 H 1 UNK 0.2002 115 H21 -1.7614 17.8149 -0.1935 H 1 UNK 0.2002 116 H22 2.4099 22.5896 -0.2629 H 1 UNK 0.1496 117 H23 5.3271 -0.1265 -1.4248 H 1 UNK 0.1488 118 H24 2.1704 25.5715 -1.7320 H 1 UNK 0.1488 119 H25 4.1139 4.0792 2.2174 H 1 UNK 0.1997 120 H26 5.4045 3.0316 2.1121 H 1 UNK 0.1997 121 H27 3.8492 2.4548 1.9609 H 1 UNK 0.1997 122 H28 7.0337 27.9500 2.0050 H 1 UNK 0.1997 123 H29 7.4397 27.0571 0.6588 H 1 UNK 0.1997 124 H30 6.6884 26.3214 1.9505 H 1 UNK 0.1997 125 H31 8.2081 -5.9789 -0.5095 H 1 UNK 0.1559 126 H32 8.1563 19.2049 -3.5826 H 1 UNK 0.1559 127 H33 5.8073 9.1570 0.4812 H 1 UNK 0.1994 128 H34 5.0557 8.3192 1.7090 H 1 UNK 0.1994 129 H35 4.2857 8.5215 0.2459 H 1 UNK 0.1994 130 H36 6.2707 33.2417 0.3465 H 1 UNK 0.1994 131 H37 7.0890 32.2401 1.3961 H 1 UNK 0.1994 132 H38 5.4552 32.4974 1.5936 H 1 UNK 0.1994 133 H39 10.6240 -3.8879 -2.9568 H 1 UNK 0.1465 134 H40 8.9836 -3.4525 -2.7919 H 1 UNK 0.1465 135 H41 9.0962 18.3600 0.2195 H 1 UNK 0.1465 136 H42 7.9686 19.5943 -0.1162 H 1 UNK 0.1465 137 H43 3.9396 -5.4018 3.0572 H 1 UNK 0.0694 138 H44 3.3961 19.0133 2.5543 H 1 UNK 0.0694 139 H45 4.5965 -7.7350 1.2587 H 1 UNK 0.0628 140 H46 5.5835 17.2283 1.4435 H 1 UNK 0.0628 141 H47 4.1877 -8.3605 3.5629 H 1 UNK 0.0329 142 H48 2.8410 -7.3236 3.9509 H 1 UNK 0.0329 143 H49 4.5174 16.3656 3.4407 H 1 UNK 0.0329 144 H50 2.8527 16.7615 3.1116 H 1 UNK 0.0329 145 H51 4.0879 -6.1977 5.6589 H 1 UNK 0.0694 146 H52 4.3593 -7.9201 5.8955 H 1 UNK 0.0694 147 H53 2.7134 18.1678 5.0462 H 1 UNK 0.0694 148 H54 3.4977 16.6805 5.5667 H 1 UNK 0.0694 149 H55 -0.0675 -6.0326 2.1670 H 1 UNK 0.0523 150 H56 0.1839 -6.9004 0.6655 H 1 UNK 0.0523 151 H57 1.3945 16.3456 -0.2409 H 1 UNK 0.0523 152 H58 1.7464 17.3449 -1.6237 H 1 UNK 0.0523 153 H59 0.1404 -3.9128 0.9484 H 1 UNK 0.0964 154 H60 0.2962 18.5746 0.6824 H 1 UNK 0.0964 155 H61 3.8582 -1.3940 -3.1494 H 1 UNK 0.0610 156 H62 4.4405 23.6604 -0.2263 H 1 UNK 0.0610 157 H63 0.8286 -4.4565 -3.4957 H 1 UNK 0.0618 158 H64 0.7145 21.0604 -3.0453 H 1 UNK 0.0592 159 H65 2.5173 -0.8197 -1.0464 H 1 UNK 0.0485 160 H66 3.6684 -1.7888 -0.1583 H 1 UNK 0.0485 161 H67 4.9947 25.0695 -2.1803 H 1 UNK 0.0485 162 H68 3.6605 24.3396 -3.0453 H 1 UNK 0.0485 163 H69 3.5472 3.6775 -0.0554 H 1 UNK 0.0854 164 H70 4.7161 27.6087 1.5854 H 1 UNK 0.0854 165 H71 5.5971 4.7243 -1.0596 H 1 UNK 0.0322 166 H72 6.4125 4.4762 0.4682 H 1 UNK 0.0322 167 H73 5.9512 1.8683 0.1265 H 1 UNK 0.0414 168 H74 5.2739 2.4347 -1.4042 H 1 UNK 0.0414 169 H75 4.6070 28.9247 -0.5422 H 1 UNK 0.0322 170 H76 6.3267 28.6676 -0.7407 H 1 UNK 0.0322 171 H77 5.1862 25.3874 0.4171 H 1 UNK 0.0414 172 H78 5.6013 26.3633 -0.9984 H 1 UNK 0.0414 173 H79 7.4260 -3.6772 -2.1154 H 1 UNK 0.0803 174 H80 7.0385 21.1494 -2.8784 H 1 UNK 0.0803 175 H81 -1.1231 -2.1647 -3.6290 H 1 UNK 0.0580 176 H82 -0.3209 -2.8943 -4.9996 H 1 UNK 0.0580 177 H83 0.2745 22.7743 -0.5966 H 1 UNK 0.0252 178 H84 -0.9760 21.9345 -1.4820 H 1 UNK 0.0252 179 H85 -0.0971 23.2413 -2.2388 H 1 UNK 0.0252 180 H86 4.7307 5.8720 1.6009 H 1 UNK 0.0319 181 H87 3.8967 6.1094 0.0850 H 1 UNK 0.0319 182 H88 6.7446 29.8090 1.4053 H 1 UNK 0.0319 183 H89 5.0296 30.0707 1.6022 H 1 UNK 0.0319 184 H90 6.7323 6.9734 0.6870 H 1 UNK 0.0813 185 H91 5.9244 7.1857 -0.8478 H 1 UNK 0.0813 186 H92 6.7062 31.1382 -0.6787 H 1 UNK 0.0813 187 H93 4.9923 31.4080 -0.4715 H 1 UNK 0.0813 @BOND 1 52 1 2 2 53 2 2 3 58 3 2 4 59 4 2 5 65 5 2 6 67 6 2 7 72 7 2 8 73 8 2 9 76 9 2 10 84 10 1 11 77 11 2 12 87 12 2 13 89 13 2 14 92 14 2 15 93 15 2 16 44 16 1 17 16 54 1 18 45 17 1 19 17 55 1 20 18 46 1 21 58 18 am 22 19 47 1 23 59 19 am 24 50 20 1 25 54 20 2 26 51 21 1 27 55 21 2 28 52 22 am 29 56 22 1 30 53 23 am 31 57 23 1 32 54 24 1 33 55 25 1 34 26 62 1 35 72 26 am 36 27 65 am 37 68 27 1 38 28 63 1 39 73 28 am 40 29 67 am 41 69 29 1 42 64 31 1 43 31 76 am 44 66 33 1 45 33 77 am 46 34 70 1 47 87 34 am 48 35 71 1 49 89 35 am 50 82 38 1 51 38 92 am 52 83 39 1 53 39 93 am 54 90 40 1 55 91 41 1 56 92 42 am 57 93 43 am 58 46 44 1 59 44 48 1 60 47 45 1 61 45 49 1 62 46 52 1 63 47 53 1 64 48 50 1 65 49 51 1 66 60 56 1 67 61 57 1 68 62 58 1 69 63 59 1 70 60 30 1 71 65 60 1 72 61 32 1 73 67 61 1 74 62 82 2 75 63 83 2 76 70 64 1 77 64 72 1 78 71 66 1 79 66 73 1 80 76 68 1 81 68 84 1 82 77 69 1 83 69 85 1 84 74 36 1 85 78 74 1 86 74 79 1 87 75 37 1 88 80 75 1 89 75 81 1 90 86 78 1 91 79 87 1 92 88 80 1 93 81 89 1 94 86 90 1 95 88 91 1 96 10 94 1 97 16 95 1 98 17 96 1 99 18 97 1 100 19 98 1 101 22 99 1 102 23 100 1 103 24 101 1 104 24 102 1 105 25 103 1 106 25 104 1 107 26 105 1 108 27 106 1 109 28 107 1 110 29 108 1 111 30 109 1 112 30 110 1 113 30 111 1 114 31 112 1 115 32 113 1 116 32 114 1 117 32 115 1 118 33 116 1 119 34 117 1 120 35 118 1 121 36 119 1 122 36 120 1 123 36 121 1 124 37 122 1 125 37 123 1 126 37 124 1 127 38 125 1 128 39 126 1 129 40 127 1 130 40 128 1 131 40 129 1 132 41 130 1 133 41 131 1 134 41 132 1 135 42 133 1 136 42 134 1 137 43 135 1 138 43 136 1 139 44 137 1 140 45 138 1 141 46 139 1 142 47 140 1 143 48 141 1 144 48 142 1 145 49 143 1 146 49 144 1 147 50 145 1 148 50 146 1 149 51 147 1 150 51 148 1 151 56 149 1 152 56 150 1 153 57 151 1 154 57 152 1 155 60 153 1 156 61 154 1 157 64 155 1 158 66 156 1 159 68 157 1 160 69 158 1 161 70 159 1 162 70 160 1 163 71 161 1 164 71 162 1 165 74 163 1 166 75 164 1 167 78 165 1 168 78 166 1 169 79 167 1 170 79 168 1 171 80 169 1 172 80 170 1 173 81 171 1 174 81 172 1 175 82 173 1 176 83 174 1 177 84 175 1 178 84 176 1 179 85 177 1 180 85 178 1 181 85 179 1 182 86 180 1 183 86 181 1 184 88 182 1 185 88 183 1 186 90 184 1 187 90 185 1 188 91 186 1 189 91 187 1 @MOLECULE FDBD00201 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1307 1.1877 -0.0377 O.3 1 UNK -0.4485 2 O1 -4.1463 2.6925 -1.4593 O.2 1 UNK -0.2265 3 N -2.9432 0.9613 -0.4744 N.am 1 UNK -0.2750 4 N1 2.3437 -2.9448 -0.7814 N.4 1 UNK 0.2296 5 N2 4.0668 2.5596 0.2212 N.4 1 UNK 0.2309 6 C -3.2721 -0.1974 0.2944 C.3 1 UNK 0.0607 7 C1 -2.2437 -0.5222 1.3597 C.3 1 UNK -0.0284 8 C2 -1.0522 -1.2270 0.8010 C.3 1 UNK -0.0386 9 C3 1.1614 -1.1509 -0.1802 C.3 1 UNK 0.0101 10 C4 2.4090 -0.7269 -0.7173 C.3 1 UNK 0.0119 11 C5 -4.6300 0.1753 0.8528 C.3 1 UNK 0.1124 12 C6 1.1459 -2.5464 -0.2319 C.3 1 UNK -0.0193 13 C7 0.0402 -0.4794 0.3464 C.3 1 UNK -0.0418 14 C8 2.8736 0.6668 -0.8675 C.3 1 UNK -0.0044 15 C9 -1.0399 -2.6190 0.7371 C.3 1 UNK -0.0450 16 C10 3.6391 1.1728 0.3702 C.3 1 UNK -0.0320 17 C11 3.1138 -1.8523 -1.0778 C.3 1 UNK -0.0299 18 C12 0.0610 -3.3069 0.2186 C.3 1 UNK -0.0092 19 C13 -4.0683 1.7147 -0.7290 C.2 1 UNK 0.4006 20 C14 4.7497 3.0203 1.4311 C.3 1 UNK -0.0433 21 C15 2.9221 3.4221 -0.0760 C.3 1 UNK -0.0433 22 H -2.0359 1.1902 -0.7806 H 1 UNK 0.1524 23 H1 2.1638 -3.4721 -1.6358 H 1 UNK 0.2016 24 H2 2.8402 -3.5299 -0.1095 H 1 UNK 0.2016 25 H3 4.7215 2.6097 -0.5594 H 1 UNK 0.2028 26 H4 -3.2851 -1.1015 -0.2778 H 1 UNK 0.0533 27 H5 -2.6991 -1.1486 2.0980 H 1 UNK 0.0287 28 H6 -1.9087 0.4014 1.7836 H 1 UNK 0.0287 29 H7 -0.2684 -1.8816 0.4814 H 1 UNK 0.0302 30 H8 0.8481 -0.1442 0.0023 H 1 UNK 0.0360 31 H9 2.7063 0.2977 -0.7991 H 1 UNK 0.0359 32 H10 -5.2802 -0.6745 0.8604 H 1 UNK 0.0717 33 H11 -4.5689 0.5219 1.8633 H 1 UNK 0.0717 34 H12 0.5832 -3.4310 -0.0183 H 1 UNK 0.0853 35 H13 0.3856 0.1043 1.1740 H 1 UNK 0.0273 36 H14 -0.3509 0.0587 -0.4917 H 1 UNK 0.0273 37 H15 2.0230 1.2964 -1.0254 H 1 UNK 0.0321 38 H16 3.5463 0.6963 -1.6991 H 1 UNK 0.0321 39 H17 -1.8834 -2.9036 0.1434 H 1 UNK 0.0270 40 H18 -1.0287 -2.9015 1.7691 H 1 UNK 0.0270 41 H19 3.0002 1.0987 1.2253 H 1 UNK 0.0814 42 H20 4.5144 0.5685 0.4864 H 1 UNK 0.0814 43 H21 3.3235 -1.8293 -2.1268 H 1 UNK 0.0817 44 H22 4.0422 -1.8961 -0.5476 H 1 UNK 0.0817 45 H23 0.4231 -3.9575 0.9871 H 1 UNK 0.0320 46 H24 -0.3114 -3.7952 -0.6576 H 1 UNK 0.0320 47 H25 4.0756 2.9739 2.2607 H 1 UNK 0.0777 48 H26 5.0770 4.0297 1.2935 H 1 UNK 0.0777 49 H27 5.5957 2.3941 1.6235 H 1 UNK 0.0777 50 H28 2.2246 3.3809 0.7343 H 1 UNK 0.0777 51 H29 2.4462 3.0865 -0.9737 H 1 UNK 0.0777 52 H30 3.2587 4.4294 -0.2059 H 1 UNK 0.0777 @BOND 1 1 11 1 2 1 19 1 3 2 19 2 4 3 6 1 5 3 19 am 6 4 12 1 7 4 17 1 8 5 16 1 9 5 20 1 10 5 21 1 11 6 7 1 12 6 11 1 13 7 8 1 14 8 13 1 15 8 15 1 16 9 10 1 17 9 12 1 18 9 13 1 19 10 14 1 20 10 17 1 21 12 18 1 22 14 16 1 23 15 18 1 24 3 22 1 25 4 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 20 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 21 51 1 54 21 52 1 @MOLECULE FDBD00202 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8509 0.4516 0.0012 O.3 1 UNK -0.5068 2 O1 -2.5999 1.4041 -0.0018 O.2 1 UNK -0.2758 3 N -1.5705 -0.7171 0.0001 N.am 1 UNK -0.2857 4 C -0.2066 -0.4231 -0.0002 C.ar 1 UNK 0.0336 5 C1 0.2205 0.9047 0.0004 C.ar 1 UNK -0.0370 6 C2 0.7298 -1.4570 -0.0007 C.ar 1 UNK -0.0370 7 C3 1.5841 1.1986 0.0002 C.ar 1 UNK -0.0184 8 C4 2.0933 -1.1629 -0.0007 C.ar 1 UNK -0.0184 9 C5 2.5204 0.1648 -0.0003 C.ar 1 UNK 0.1170 10 C6 -2.6485 0.1782 0.0009 C.2 1 UNK 0.2141 11 C7 -3.9735 -0.5420 0.0010 C.3 1 UNK 0.0125 12 H 4.1379 1.3436 0.0015 H 1 UNK 0.2921 13 H1 -1.8049 -1.6733 -0.0003 H 1 UNK 0.1548 14 H2 -0.4723 1.6696 0.0010 H 1 UNK 0.0637 15 H3 0.4138 -2.4394 -0.0011 H 1 UNK 0.0637 16 H4 1.9002 2.1810 0.0004 H 1 UNK 0.0655 17 H5 2.7861 -1.9278 -0.0010 H 1 UNK 0.0655 18 H6 -4.7686 0.1740 0.0016 H 1 UNK 0.0323 19 H7 -4.0457 -1.1559 0.8744 H 1 UNK 0.0323 20 H8 -4.0463 -1.1551 -0.8729 H 1 UNK 0.0323 @BOND 1 1 9 1 2 2 10 2 3 3 4 1 4 3 10 am 5 4 5 ar 6 4 6 ar 7 5 7 ar 8 6 8 ar 9 7 9 ar 10 8 9 ar 11 10 11 1 12 1 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBD00203 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.7668 0.3787 2.1969 Cl 1 UNK -0.0805 2 F -6.5134 -0.4026 -0.5639 F 1 UNK -0.2040 3 O -1.5666 3.9138 -1.2756 O.3 1 UNK -0.3693 4 O1 3.4187 0.9841 0.7617 O.3 1 UNK -0.4881 5 O2 5.1811 -0.9472 -0.1795 O.3 1 UNK -0.4914 6 N 0.8065 3.1706 0.1093 N.4 1 UNK 0.2386 7 N1 -1.1577 -1.2093 0.6057 N.pl3 1 UNK -0.2988 8 N2 1.5715 -3.9953 -0.7797 N.ar 1 UNK -0.2352 9 N3 -0.6872 -3.3559 -0.2350 N.ar 1 UNK -0.2200 10 C 1.8687 3.4141 1.0830 C.3 1 UNK -0.0286 11 C1 -0.5076 3.1433 0.7665 C.3 1 UNK -0.0078 12 C2 0.8208 4.1940 -0.9454 C.3 1 UNK -0.0078 13 C3 3.2337 3.3454 0.4057 C.3 1 UNK 0.0217 14 C4 -1.6000 2.8996 -0.2708 C.3 1 UNK 0.0878 15 C5 -0.3035 3.9266 -1.9420 C.3 1 UNK 0.0878 16 C6 3.4679 1.9878 -0.2429 C.3 1 UNK 0.0946 17 C7 2.9636 -0.2513 0.3800 C.ar 1 UNK 0.1627 18 C8 1.1345 -1.7975 0.0753 C.ar 1 UNK 0.0441 19 C9 1.6085 -0.5330 0.4663 C.ar 1 UNK -0.0038 20 C10 3.8472 -1.2100 -0.0890 C.ar 1 UNK 0.1636 21 C11 2.0139 -2.7828 -0.4028 C.ar 1 UNK 0.0797 22 C12 3.3680 -2.4651 -0.4760 C.ar 1 UNK 0.0098 23 C13 -0.2104 -2.1519 0.1338 C.ar 1 UNK 0.1340 24 C14 -2.5153 -1.0034 0.3137 C.ar 1 UNK 0.0339 25 C15 0.2453 -4.2162 -0.6749 C.ar 1 UNK 0.1187 26 C16 5.9801 -1.2502 0.9623 C.3 1 UNK 0.0790 27 C17 -3.3725 -0.4761 1.2841 C.ar 1 UNK -0.0194 28 C18 -3.0195 -1.3245 -0.9503 C.ar 1 UNK -0.0377 29 C19 -4.7214 -0.2715 0.9935 C.ar 1 UNK 0.0778 30 C20 -4.3685 -1.1204 -1.2408 C.ar 1 UNK -0.0232 31 C21 -5.2195 -0.5937 -0.2691 C.ar 1 UNK 0.1417 32 H 0.9765 2.2600 -0.3176 H 1 UNK 0.2035 33 H1 -0.7932 -0.5765 1.2660 H 1 UNK 0.1536 34 H2 1.8188 2.6724 1.8526 H 1 UNK 0.0815 35 H3 1.7379 4.3889 1.5043 H 1 UNK 0.0815 36 H4 -0.6815 4.0809 1.2518 H 1 UNK 0.0837 37 H5 -0.5246 2.3544 1.4892 H 1 UNK 0.0837 38 H6 1.7612 4.1655 -1.4550 H 1 UNK 0.0837 39 H7 0.6787 5.1581 -0.5035 H 1 UNK 0.0837 40 H8 3.9943 3.5163 1.1386 H 1 UNK 0.0350 41 H9 3.2666 4.0928 -0.3593 H 1 UNK 0.0350 42 H10 -1.4453 1.9447 -0.7282 H 1 UNK 0.0613 43 H11 -2.5527 2.9239 0.2157 H 1 UNK 0.0613 44 H12 -0.3052 4.6954 -2.6862 H 1 UNK 0.0613 45 H13 -0.1425 2.9727 -2.3993 H 1 UNK 0.0613 46 H14 2.7082 1.8027 -0.9733 H 1 UNK 0.0698 47 H15 4.4244 1.9748 -0.7223 H 1 UNK 0.0698 48 H16 0.9514 0.1819 0.8157 H 1 UNK 0.0663 49 H17 4.0334 -3.1729 -0.8242 H 1 UNK 0.0677 50 H18 -0.0896 -5.1484 -0.9645 H 1 UNK 0.1048 51 H19 7.0003 -0.9983 0.7607 H 1 UNK 0.0660 52 H20 5.9073 -2.2950 1.1815 H 1 UNK 0.0660 53 H21 5.6321 -0.6847 1.8014 H 1 UNK 0.0660 54 H22 -3.0060 -0.2374 2.2188 H 1 UNK 0.0652 55 H23 -2.3915 -1.7138 -1.6708 H 1 UNK 0.0637 56 H24 -4.7370 -1.3591 -2.1748 H 1 UNK 0.0647 @BOND 1 1 29 1 2 2 31 1 3 3 14 1 4 3 15 1 5 4 16 1 6 4 17 1 7 5 20 1 8 5 26 1 9 6 10 1 10 6 11 1 11 6 12 1 12 7 23 1 13 7 24 1 14 8 21 ar 15 8 25 ar 16 9 23 ar 17 9 25 ar 18 10 13 1 19 11 14 1 20 12 15 1 21 13 16 1 22 17 19 ar 23 17 20 ar 24 18 19 ar 25 18 21 ar 26 18 23 ar 27 20 22 ar 28 21 22 ar 29 24 27 ar 30 24 28 ar 31 27 29 ar 32 28 30 ar 33 29 31 ar 34 30 31 ar 35 6 32 1 36 7 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 19 48 1 52 22 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 30 56 1 @MOLECULE FDBD00204 44 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5926 -1.0371 1.1890 O.3 1 UNK -0.4811 2 O1 -1.8298 -3.2224 -0.2208 O.3 1 UNK -0.3841 3 O2 -3.7490 0.7880 0.5181 O.3 1 UNK -0.4914 4 N 3.2987 0.7132 0.4612 N.4 1 UNK 0.2359 5 C 0.7585 -0.6767 0.6654 C.3 1 UNK 0.0553 6 C1 1.8071 -1.0215 -0.4031 C.3 1 UNK 0.0339 7 C2 2.5499 0.3087 -0.7532 C.3 1 UNK -0.0097 8 C3 -0.3170 -1.7404 0.9876 C.3 1 UNK 0.1402 9 C4 1.4691 -0.1453 1.9259 C.3 1 UNK 0.0015 10 C5 -0.1533 0.3674 0.1106 C.ar 1 UNK 0.0120 11 C6 1.5897 1.4045 -1.3316 C.3 1 UNK 0.0165 12 C7 2.4454 1.0021 1.6181 C.3 1 UNK -0.0309 13 C8 0.1967 1.3820 -0.7621 C.ar 1 UNK -0.0345 14 C9 -0.4599 -2.8532 -0.0835 C.3 1 UNK 0.1110 15 C10 1.1865 -1.7246 -1.5833 C.2 1 UNK -0.0761 16 C11 -1.4545 0.1347 0.4954 C.ar 1 UNK 0.1666 17 C12 0.1370 -2.5460 -1.4311 C.2 1 UNK -0.0558 18 C13 4.2548 1.7894 0.2223 C.3 1 UNK -0.0428 19 C14 -0.8133 2.2630 -1.1520 C.ar 1 UNK -0.0544 20 C15 -2.4665 0.9951 0.1305 C.ar 1 UNK 0.1618 21 C16 -2.1323 2.0799 -0.6902 C.ar 1 UNK -0.0160 22 C17 -4.7250 1.7390 0.0868 C.3 1 UNK 0.0790 23 H -2.2013 -3.4173 0.6538 H 1 UNK 0.2104 24 H1 3.8400 -0.1165 0.7040 H 1 UNK 0.2034 25 H2 2.5252 -1.7278 -0.0420 H 1 UNK 0.0408 26 H3 3.2434 0.1648 -1.5552 H 1 UNK 0.0860 27 H4 -0.0107 -2.2606 1.8710 H 1 UNK 0.0772 28 H5 2.0154 -0.9483 2.3750 H 1 UNK 0.0327 29 H6 0.7169 0.2382 2.5832 H 1 UNK 0.0327 30 H7 1.5198 1.2619 -2.3898 H 1 UNK 0.0368 31 H8 2.0119 2.3500 -1.0620 H 1 UNK 0.0368 32 H9 1.8814 1.8887 1.4165 H 1 UNK 0.0815 33 H10 3.0810 1.1277 2.4697 H 1 UNK 0.0815 34 H11 0.1228 -3.6703 0.2876 H 1 UNK 0.0675 35 H12 1.5765 -1.5711 -2.5264 H 1 UNK 0.0575 36 H13 -0.2768 -2.9837 -2.2691 H 1 UNK 0.0596 37 H14 3.7277 2.6838 -0.0368 H 1 UNK 0.0778 38 H15 4.9076 1.5150 -0.5799 H 1 UNK 0.0778 39 H16 4.8302 1.9585 1.1084 H 1 UNK 0.0778 40 H17 -0.5935 3.0513 -1.7807 H 1 UNK 0.0622 41 H18 -2.8635 2.7559 -0.9611 H 1 UNK 0.0655 42 H19 -5.6872 1.4571 0.4605 H 1 UNK 0.0660 43 H20 -4.7509 1.7635 -0.9826 H 1 UNK 0.0660 44 H21 -4.4676 2.7083 0.4596 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 16 1 3 2 14 1 4 3 20 1 5 3 22 1 6 4 7 1 7 4 12 1 8 4 18 1 9 5 6 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 15 1 15 7 11 1 16 8 14 1 17 9 12 1 18 10 13 ar 19 10 16 ar 20 11 13 1 21 13 19 ar 22 14 17 1 23 15 17 2 24 16 20 ar 25 19 21 ar 26 20 21 ar 27 2 23 1 28 4 24 1 29 6 25 1 30 7 26 1 31 8 27 1 32 9 28 1 33 9 29 1 34 11 30 1 35 11 31 1 36 12 32 1 37 12 33 1 38 14 34 1 39 15 35 1 40 17 36 1 41 18 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 22 43 1 48 22 44 1 @MOLECULE FDBD00205 62 65 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.4365 -0.4241 -1.2130 S.3 1 UNK -0.1275 2 O -3.9227 2.3296 2.1918 O.2 1 UNK -0.2734 3 O1 -7.7231 0.5873 0.9740 O.co2 1 UNK -0.5478 4 O2 -7.1242 2.2062 -0.5147 O.co2 1 UNK -0.5478 5 O3 -0.0858 1.0010 -1.2188 O.2 1 UNK -0.2734 6 O4 2.8090 -0.6899 2.3564 O.2 1 UNK -0.2522 7 O5 3.7074 0.7396 -1.5127 O.2 1 UNK -0.2645 8 O6 6.2015 0.5452 -2.2873 O.2 1 UNK -0.2649 9 N -4.5112 1.5817 0.0320 N.am 1 UNK -0.2761 10 N1 -1.4387 0.9922 0.6641 N.am 1 UNK -0.2999 11 N2 1.9311 -0.1236 0.3070 N.am 1 UNK -0.2836 12 N3 4.2728 -0.0111 0.6545 N.am 1 UNK -0.2167 13 N4 6.9155 0.7194 -0.0726 N.am 1 UNK -0.2925 14 C -3.4256 1.3843 -0.9333 C.3 1 UNK 0.1003 15 C1 -5.2761 -0.4957 -0.9301 C.3 1 UNK 0.0366 16 C2 -5.5147 0.5475 0.1827 C.3 1 UNK 0.0807 17 C3 -2.4631 1.9122 0.1394 C.3 1 UNK 0.1277 18 C4 -3.7117 2.0542 1.0324 C.2 1 UNK 0.2401 19 C5 -5.6533 -1.9035 -0.4650 C.3 1 UNK -0.0486 20 C6 -5.9711 -0.1777 -2.2609 C.3 1 UNK -0.0486 21 C7 -6.8499 1.2202 0.1529 C.2 1 UNK 0.0635 22 C8 -0.3246 0.6144 -0.0762 C.2 1 UNK 0.2386 23 C9 0.5559 -0.3816 0.6674 C.3 1 UNK 0.1261 24 C10 0.1558 -1.8096 0.3789 C.ar 1 UNK -0.0184 25 C11 2.9843 -0.3003 1.1981 C.2 1 UNK 0.3098 26 C12 -0.7921 -2.4441 1.1818 C.ar 1 UNK -0.0563 27 C13 0.7339 -2.4936 -0.6907 C.ar 1 UNK -0.0563 28 C14 5.4186 -0.3283 1.5043 C.3 1 UNK 0.0401 29 C15 6.5119 0.7006 1.3194 C.3 1 UNK 0.0314 30 C16 4.5336 0.4358 -0.6583 C.2 1 UNK 0.3091 31 C17 -1.1619 -3.7624 0.9155 C.ar 1 UNK -0.0614 32 C18 0.3640 -3.8119 -0.9570 C.ar 1 UNK -0.0614 33 C19 5.9789 0.5656 -1.0819 C.2 1 UNK 0.3022 34 C20 8.3119 0.9894 -0.3717 C.3 1 UNK 0.0123 35 C21 -0.5839 -4.4462 -0.1539 C.ar 1 UNK -0.0617 36 C22 8.5839 2.4772 -0.4546 C.3 1 UNK -0.0493 37 H -1.5475 0.6314 1.5736 H 1 UNK 0.1496 38 H1 2.1304 0.1895 -0.6049 H 1 UNK 0.1513 39 H2 -3.3284 1.7995 -1.9146 H 1 UNK 0.0640 40 H3 -5.4646 0.0129 1.1082 H 1 UNK 0.0576 41 H4 -1.7859 2.7121 -0.0765 H 1 UNK 0.0622 42 H5 -5.1642 -2.1156 0.4627 H 1 UNK 0.0244 43 H6 -5.3463 -2.6166 -1.2013 H 1 UNK 0.0244 44 H7 -6.7132 -1.9629 -0.3312 H 1 UNK 0.0244 45 H8 -5.7012 0.8081 -2.5776 H 1 UNK 0.0244 46 H9 -7.0318 -0.2329 -2.1314 H 1 UNK 0.0244 47 H10 -5.6648 -0.8866 -3.0015 H 1 UNK 0.0244 48 H11 0.4322 -0.2535 1.7225 H 1 UNK 0.0646 49 H12 -1.2199 -1.9381 1.9730 H 1 UNK 0.0621 50 H13 1.4352 -2.0243 -1.2849 H 1 UNK 0.0621 51 H14 5.7956 -1.2947 1.2418 H 1 UNK 0.0485 52 H15 5.1049 -0.3219 2.5272 H 1 UNK 0.0485 53 H16 6.1460 1.6663 1.5994 H 1 UNK 0.0480 54 H17 7.3507 0.4495 1.9344 H 1 UNK 0.0480 55 H18 -1.8631 -4.2318 1.5097 H 1 UNK 0.0618 56 H19 0.7916 -4.3180 -1.7482 H 1 UNK 0.0618 57 H20 8.5603 0.5377 -1.3093 H 1 UNK 0.0462 58 H21 8.9092 0.5822 0.4172 H 1 UNK 0.0462 59 H22 -0.8575 -5.4215 -0.3510 H 1 UNK 0.0618 60 H23 7.9950 2.9043 -1.2393 H 1 UNK 0.0245 61 H24 9.6216 2.6392 -0.6589 H 1 UNK 0.0245 62 H25 8.3272 2.9391 0.4758 H 1 UNK 0.0245 @BOND 1 1 14 1 2 1 15 1 3 2 18 2 4 3 21 ar 5 4 21 ar 6 5 22 2 7 6 25 2 8 7 30 2 9 8 33 2 10 9 14 1 11 9 16 1 12 9 18 am 13 10 17 1 14 10 22 am 15 11 23 1 16 11 25 am 17 12 25 am 18 12 28 1 19 12 30 am 20 13 29 1 21 13 33 am 22 13 34 1 23 14 17 1 24 15 16 1 25 15 19 1 26 15 20 1 27 16 21 1 28 17 18 1 29 22 23 1 30 23 24 1 31 24 26 ar 32 24 27 ar 33 26 31 ar 34 27 32 ar 35 28 29 1 36 30 33 1 37 31 35 ar 38 32 35 ar 39 34 36 1 40 10 37 1 41 11 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 23 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 32 56 1 60 34 57 1 61 34 58 1 62 35 59 1 63 36 60 1 64 36 61 1 65 36 62 1 @MOLECULE FDBD00206 96 103 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4666 2.4629 0.7693 O.3 1 UNK -0.2988 2 O1 -1.4410 0.2012 1.4117 O.3 1 UNK -0.3481 3 O2 -5.6586 -1.0090 1.2232 O.2 1 UNK -0.2735 4 O3 -2.6889 1.6077 -2.4173 O.2 1 UNK -0.2704 5 O4 1.3613 3.4968 0.0203 O.2 1 UNK -0.2752 6 N -2.9409 1.0014 -0.1663 N.am 1 UNK -0.2335 7 N1 -4.3076 0.5805 2.1914 N.am 1 UNK -0.2900 8 N2 4.7181 1.7916 -1.8733 N.4 1 UNK 0.2360 9 N3 -0.0350 1.9557 -1.0260 N.am 1 UNK -0.2799 10 N4 7.5228 -2.7014 0.9928 N.4 1 UNK 0.2296 11 C -3.3211 1.6464 2.0946 C.3 1 UNK 0.0987 12 C1 -2.2606 1.3082 1.0624 C.3 1 UNK 0.2691 13 C2 3.9114 -0.2187 -0.5916 C.3 1 UNK 0.0062 14 C3 5.1200 0.7811 -0.8633 C.3 1 UNK -0.0175 15 C4 -2.8811 1.8696 3.5410 C.3 1 UNK -0.0261 16 C5 -4.0511 0.0555 -0.2227 C.3 1 UNK 0.1076 17 C6 -1.2916 2.5433 -0.6518 C.3 1 UNK 0.2150 18 C7 2.3396 1.6631 -1.1571 C.3 1 UNK 0.0759 19 C8 2.6677 0.5639 -0.1510 C.3 1 UNK -0.0288 20 C9 -4.7890 0.4275 3.5556 C.3 1 UNK 0.0154 21 C10 -4.1738 1.5997 4.3113 C.3 1 UNK -0.0352 22 C11 -4.7519 -0.1781 1.1270 C.2 1 UNK 0.2367 23 C12 -2.3973 1.6921 -1.2343 C.2 1 UNK 0.2707 24 C13 3.5496 2.5612 -1.4121 C.3 1 UNK -0.0205 25 C14 6.4420 0.0219 -1.2683 C.3 1 UNK -0.0013 26 C15 4.3118 -1.3094 0.3879 C.3 1 UNK -0.0247 27 C16 -3.5853 -1.2828 -0.7955 C.3 1 UNK -0.0227 28 C17 1.1891 2.4858 -0.6558 C.2 1 UNK 0.2236 29 C18 5.6673 -1.6597 0.4224 C.3 1 UNK 0.0131 30 C19 6.7232 -1.0895 -0.3158 C.3 1 UNK 0.0124 31 C20 -1.3874 3.9921 -1.0923 C.3 1 UNK -0.0096 32 C21 5.7987 2.7239 -2.2082 C.3 1 UNK -0.0428 33 C22 6.1665 -2.6611 1.2334 C.3 1 UNK -0.0190 34 C23 3.4619 -2.0609 1.2100 C.3 1 UNK -0.0491 35 C24 7.8699 -1.7534 0.0519 C.3 1 UNK -0.0299 36 C25 -4.7285 -2.0581 -1.3891 C.3 1 UNK -0.0389 37 C26 5.3327 -3.3991 2.0721 C.3 1 UNK -0.0094 38 C27 3.9666 -3.0770 2.0378 C.3 1 UNK -0.0477 39 C28 -5.4480 -2.9377 -0.5904 C.3 1 UNK -0.0501 40 C29 -5.0519 -1.8852 -2.7287 C.3 1 UNK -0.0501 41 C30 -6.5088 -3.6570 -1.1408 C.3 1 UNK -0.0528 42 C31 -6.1129 -2.6045 -3.2791 C.3 1 UNK -0.0528 43 C32 -6.8413 -3.4904 -2.4850 C.3 1 UNK -0.0530 44 H -0.7909 0.0457 0.7088 H 1 UNK 0.2145 45 H1 4.4818 1.2663 -2.7151 H 1 UNK 0.2034 46 H2 -0.0450 1.1366 -1.5720 H 1 UNK 0.1519 47 H3 7.7760 -3.6271 0.6473 H 1 UNK 0.2016 48 H4 8.0202 -2.5049 1.8614 H 1 UNK 0.2016 49 H5 -3.6772 2.5795 1.7105 H 1 UNK 0.0572 50 H6 3.6580 -0.7214 -1.5015 H 1 UNK 0.0358 51 H7 5.3484 1.2911 0.0492 H 1 UNK 0.0854 52 H8 -2.5398 2.8722 3.6933 H 1 UNK 0.0286 53 H9 -2.0616 1.2514 3.8431 H 1 UNK 0.0286 54 H10 -4.7768 0.5069 -0.8665 H 1 UNK 0.0598 55 H11 2.0708 1.1980 -2.0825 H 1 UNK 0.0447 56 H12 2.8515 1.0065 0.8057 H 1 UNK 0.0279 57 H13 1.8386 -0.1101 -0.0943 H 1 UNK 0.0279 58 H14 -4.4618 -0.5032 3.9700 H 1 UNK 0.0465 59 H15 -5.8575 0.4230 3.6118 H 1 UNK 0.0465 60 H16 -4.8195 2.4526 4.2886 H 1 UNK 0.0281 61 H17 -4.0098 1.3919 5.3480 H 1 UNK 0.0281 62 H18 3.2935 3.2825 -2.1598 H 1 UNK 0.0822 63 H19 3.8093 3.0371 -0.4896 H 1 UNK 0.0822 64 H20 7.2606 0.7108 -1.2560 H 1 UNK 0.0324 65 H21 6.3170 -0.3881 -2.2487 H 1 UNK 0.0324 66 H22 3.4684 -0.7162 0.6737 H 1 UNK 0.0310 67 H23 -3.1434 -1.8613 -0.0113 H 1 UNK 0.0291 68 H24 -2.8754 -1.0860 -1.5715 H 1 UNK 0.0291 69 H25 4.7327 -1.2029 0.1719 H 1 UNK 0.0363 70 H26 7.2023 -0.4374 -1.0159 H 1 UNK 0.0359 71 H27 -0.5865 4.5513 -0.6557 H 1 UNK 0.0279 72 H28 -2.3233 4.4008 -0.7730 H 1 UNK 0.0279 73 H29 -1.3200 4.0458 -2.1588 H 1 UNK 0.0279 74 H30 6.0651 3.2882 -1.3390 H 1 UNK 0.0778 75 H31 5.4695 3.3896 -2.9785 H 1 UNK 0.0778 76 H32 6.6502 2.1744 -2.5515 H 1 UNK 0.0778 77 H33 6.0518 -3.4275 1.9712 H 1 UNK 0.0853 78 H34 2.7449 -2.5231 0.5641 H 1 UNK 0.0268 79 H35 3.1148 -1.3346 1.9150 H 1 UNK 0.0268 80 H36 8.3049 -2.2296 -0.8019 H 1 UNK 0.0817 81 H37 8.5859 -1.0688 0.4563 H 1 UNK 0.0817 82 H38 -5.5179 -2.6297 -1.8307 H 1 UNK 0.0301 83 H39 5.6748 -3.2587 3.0762 H 1 UNK 0.0320 84 H40 5.3952 -4.4070 1.7184 H 1 UNK 0.0320 85 H41 3.4545 -3.9737 1.7575 H 1 UNK 0.0267 86 H42 3.8071 -2.6707 3.0147 H 1 UNK 0.0267 87 H43 -5.8480 -2.3652 0.2203 H 1 UNK 0.0268 88 H44 -4.7330 -3.6948 -0.3445 H 1 UNK 0.0268 89 H45 -4.1791 -2.1369 -3.2942 H 1 UNK 0.0268 90 H46 -5.3859 -0.8698 -2.7768 H 1 UNK 0.0268 91 H47 -7.3803 -3.4048 -0.5735 H 1 UNK 0.0265 92 H48 -6.1685 -4.6704 -1.0954 H 1 UNK 0.0265 93 H49 -5.7113 -3.1753 -4.0901 H 1 UNK 0.0265 94 H50 -6.8272 -1.8447 -3.5186 H 1 UNK 0.0265 95 H51 -7.8600 -3.1643 -2.5131 H 1 UNK 0.0265 96 H52 -6.6184 -4.4451 -2.9136 H 1 UNK 0.0265 @BOND 1 1 12 1 2 1 17 1 3 2 12 1 4 3 22 2 5 4 23 2 6 5 28 2 7 6 12 1 8 6 16 1 9 6 23 am 10 7 11 1 11 7 20 1 12 7 22 am 13 8 14 1 14 8 24 1 15 8 32 1 16 9 17 1 17 9 28 am 18 10 33 1 19 10 35 1 20 11 12 1 21 11 15 1 22 13 14 1 23 13 19 1 24 13 26 1 25 14 25 1 26 15 21 1 27 16 22 1 28 16 27 1 29 17 23 1 30 17 31 1 31 18 19 1 32 18 24 1 33 18 28 1 34 20 21 1 35 25 30 1 36 26 29 1 37 26 34 1 38 27 36 1 39 29 30 1 40 29 33 1 41 30 35 1 42 33 37 1 43 34 38 1 44 36 39 1 45 36 40 1 46 37 38 1 47 39 41 1 48 40 42 1 49 41 43 1 50 42 43 1 51 2 44 1 52 8 45 1 53 9 46 1 54 10 47 1 55 10 48 1 56 11 49 1 57 13 50 1 58 14 51 1 59 15 52 1 60 15 53 1 61 16 54 1 62 18 55 1 63 19 56 1 64 19 57 1 65 20 58 1 66 20 59 1 67 21 60 1 68 21 61 1 69 24 62 1 70 24 63 1 71 25 64 1 72 25 65 1 73 26 66 1 74 27 67 1 75 27 68 1 76 29 69 1 77 30 70 1 78 31 71 1 79 31 72 1 80 31 73 1 81 32 74 1 82 32 75 1 83 32 76 1 84 33 77 1 85 34 78 1 86 34 79 1 87 35 80 1 88 35 81 1 89 36 82 1 90 37 83 1 91 37 84 1 92 38 85 1 93 38 86 1 94 39 87 1 95 39 88 1 96 40 89 1 97 40 90 1 98 41 91 1 99 41 92 1 100 42 93 1 101 42 94 1 102 43 95 1 103 43 96 1 @MOLECULE FDBD00207 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9255 -2.2076 -0.6183 N.4 1 UNK 0.2311 2 C -1.8781 0.8302 -1.7939 C.3 1 UNK -0.0231 3 C1 -0.3777 1.0834 -1.9473 C.3 1 UNK -0.0231 4 C2 -0.2112 -0.2046 0.6322 C.2 1 UNK -0.0140 5 C3 -2.3555 -0.1607 -0.7469 C.ar 1 UNK -0.0393 6 C4 0.1917 1.8189 -0.7614 C.ar 1 UNK -0.0393 7 C5 -1.6077 -0.6335 0.3543 C.ar 1 UNK -0.0144 8 C6 0.2660 1.1871 0.4911 C.ar 1 UNK -0.0144 9 C7 0.7175 -1.1310 0.9399 C.2 1 UNK -0.0707 10 C8 2.1469 -0.8064 1.2359 C.3 1 UNK 0.0065 11 C9 -3.6907 -0.5987 -0.8950 C.ar 1 UNK -0.0580 12 C10 0.6453 3.1390 -0.8944 C.ar 1 UNK -0.0580 13 C11 -2.2287 -1.5144 1.2674 C.ar 1 UNK -0.0538 14 C12 0.7849 1.8854 1.5923 C.ar 1 UNK -0.0538 15 C13 3.0670 -1.9499 0.8104 C.3 1 UNK -0.0289 16 C14 -4.2775 -1.4823 0.0085 C.ar 1 UNK -0.0615 17 C15 1.1637 3.8236 0.2047 C.ar 1 UNK -0.0615 18 C16 -3.5454 -1.9393 1.0930 C.ar 1 UNK -0.0612 19 C17 1.2324 3.1981 1.4466 C.ar 1 UNK -0.0612 20 C18 3.7758 -3.3271 -1.0263 C.3 1 UNK -0.0433 21 C19 3.2559 -1.0103 -1.3928 C.3 1 UNK -0.0433 22 H 1.9533 -2.4549 -0.8030 H 1 UNK 0.2028 23 H1 -2.2355 0.4823 -2.7405 H 1 UNK 0.0316 24 H2 -2.2625 1.7686 -1.4524 H 1 UNK 0.0316 25 H3 -0.2137 1.6680 -2.8284 H 1 UNK 0.0316 26 H4 0.1134 0.1353 -2.0168 H 1 UNK 0.0316 27 H5 0.4259 -2.1204 0.9732 H 1 UNK 0.0580 28 H6 2.2577 -0.6407 2.2872 H 1 UNK 0.0359 29 H7 2.4179 0.0716 0.6876 H 1 UNK 0.0359 30 H8 -4.2462 -0.2549 -1.6939 H 1 UNK 0.0620 31 H9 0.5952 3.6076 -1.8125 H 1 UNK 0.0620 32 H10 -1.6949 -1.8518 2.0836 H 1 UNK 0.0624 33 H11 0.8356 1.4251 2.5146 H 1 UNK 0.0624 34 H12 4.0816 -1.6844 1.0225 H 1 UNK 0.0817 35 H13 2.7987 -2.8329 1.3519 H 1 UNK 0.0817 36 H14 -5.2514 -1.7946 -0.1290 H 1 UNK 0.0618 37 H15 1.4966 4.7945 0.0973 H 1 UNK 0.0618 38 H16 -3.9730 -2.5915 1.7688 H 1 UNK 0.0618 39 H17 1.6146 3.7060 2.2596 H 1 UNK 0.0618 40 H18 4.8007 -3.0833 -0.8389 H 1 UNK 0.0777 41 H19 3.6394 -3.5165 -2.0705 H 1 UNK 0.0777 42 H20 3.5088 -4.1998 -0.4677 H 1 UNK 0.0777 43 H21 4.2742 -0.7371 -1.2101 H 1 UNK 0.0777 44 H22 2.6129 -0.2070 -1.0993 H 1 UNK 0.0777 45 H23 3.1222 -1.2116 -2.4351 H 1 UNK 0.0777 @BOND 1 1 15 1 2 1 20 1 3 1 21 1 4 2 3 1 5 2 5 1 6 3 6 1 7 4 7 1 8 4 8 1 9 4 9 2 10 5 7 ar 11 5 11 ar 12 6 8 ar 13 6 12 ar 14 7 13 ar 15 8 14 ar 16 9 10 1 17 10 15 1 18 11 16 ar 19 12 17 ar 20 13 18 ar 21 14 19 ar 22 16 18 ar 23 17 19 ar 24 1 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @MOLECULE FDBD00208 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.4203 -2.4243 0.3137 F 1 UNK -0.1884 2 O 1.6036 -0.1778 -0.9945 O.3 1 UNK -0.3117 3 O1 3.8013 1.6395 0.1191 O.3 1 UNK -0.3888 4 O2 2.3458 -2.8499 -0.5906 O.3 1 UNK -0.3924 5 O3 -1.1944 2.7961 -0.3858 O.2 1 UNK -0.1526 6 O4 -4.3515 -0.5123 0.2368 O.2 1 UNK -0.2110 7 N -0.4545 0.5874 -0.1861 N.ar 1 UNK -0.0467 8 N1 -2.7653 1.1490 -0.0768 N.ar 1 UNK -0.0464 9 C 3.0303 0.6066 0.7290 C.3 1 UNK 0.0922 10 C1 0.9367 0.9034 -0.3279 C.3 1 UNK 0.2711 11 C2 1.6331 1.1110 1.0072 C.3 1 UNK 0.0654 12 C3 2.7976 -0.5222 -0.2655 C.3 1 UNK 0.1143 13 C4 2.5626 -1.8674 0.4093 C.3 1 UNK 0.0731 14 C5 -1.4442 1.5989 -0.2287 C.ar 1 UNK 0.6666 15 C6 -0.8167 -0.7412 -0.0040 C.ar 1 UNK 0.2215 16 C7 -2.0807 -1.1346 0.1374 C.ar 1 UNK 0.2992 17 C8 -3.1836 -0.1620 0.1073 C.ar 1 UNK 0.4555 18 H 3.9458 2.3551 0.7578 H 1 UNK 0.2099 19 H1 2.1950 -3.7111 -0.1704 H 1 UNK 0.2095 20 H2 -3.4699 1.8360 -0.1037 H 1 UNK 0.4575 21 H3 3.5561 0.2964 1.6078 H 1 UNK 0.0623 22 H4 0.9883 1.8150 -0.8858 H 1 UNK 0.1411 23 H5 1.6428 2.1452 1.2816 H 1 UNK 0.0382 24 H6 1.1528 0.6097 1.8214 H 1 UNK 0.0382 25 H7 3.6657 -0.6241 -0.8828 H 1 UNK 0.0647 26 H8 3.4198 -2.1314 0.9928 H 1 UNK 0.0584 27 H9 1.7083 -1.8075 1.0508 H 1 UNK 0.0584 28 H10 -0.0724 -1.4556 0.0229 H 1 UNK 0.1408 @BOND 1 1 16 1 2 2 10 1 3 2 12 1 4 3 9 1 5 4 13 1 6 5 14 2 7 6 17 2 8 7 10 1 9 7 14 ar 10 7 15 ar 11 8 14 ar 12 8 17 ar 13 9 11 1 14 9 12 1 15 10 11 1 16 12 13 1 17 15 16 ar 18 16 17 ar 19 3 18 1 20 4 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 15 28 1 @MOLECULE FDBD00209 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9774 0.7272 2.5337 O.2 1 UNK -0.2867 2 O1 -2.6151 2.8978 -0.9622 O.3 1 UNK -0.5032 3 O2 -4.1665 0.6166 -1.0593 O.3 1 UNK -0.5018 4 O3 -2.7562 -2.8526 0.5331 O.2 1 UNK -0.3960 5 O4 -4.3612 -1.7694 -0.5012 O.2 1 UNK -0.1299 6 N -3.2267 -1.8045 0.0313 N.4 1 UNK 0.0097 7 C -0.4428 0.5106 0.6879 C.ar 1 UNK 0.0281 8 C1 2.1154 0.1659 0.5689 C.ar 1 UNK 0.0223 9 C2 0.9102 0.4770 1.3211 C.2 1 UNK 0.1933 10 C3 -1.1849 -0.6470 0.6595 C.ar 1 UNK -0.0169 11 C4 -0.8914 1.6983 0.1587 C.ar 1 UNK -0.0056 12 C5 -2.4478 -0.6151 0.0681 C.ar 1 UNK 0.1671 13 C6 -2.1544 1.7301 -0.4327 C.ar 1 UNK 0.1612 14 C7 4.4275 -0.4301 -0.8739 C.ar 1 UNK -0.0504 15 C8 2.0333 -0.1152 -0.7948 C.ar 1 UNK -0.0507 16 C9 3.3534 0.1490 1.2113 C.ar 1 UNK -0.0507 17 C10 -2.9326 0.5733 -0.4780 C.ar 1 UNK 0.1889 18 C11 3.1894 -0.4133 -1.5161 C.ar 1 UNK -0.0582 19 C12 4.5095 -0.1490 0.4899 C.ar 1 UNK -0.0582 20 C13 5.6635 -0.7497 -1.6453 C.3 1 UNK -0.0397 21 H -2.0849 3.6696 -0.9269 H 1 UNK 0.2923 22 H1 -4.6955 -0.1560 -1.0938 H 1 UNK 0.2924 23 H2 -3.2561 -3.6449 0.5173 H 1 UNK 0.3292 24 H3 -0.8154 -1.5202 1.0669 H 1 UNK 0.0649 25 H4 -0.3063 2.5475 0.1983 H 1 UNK 0.0662 26 H5 1.1173 -0.1026 -1.2701 H 1 UNK 0.0625 27 H6 3.4140 0.3570 2.2203 H 1 UNK 0.0625 28 H7 3.1287 -0.6215 -2.5251 H 1 UNK 0.0620 29 H8 5.4255 -0.1615 0.9652 H 1 UNK 0.0620 30 H9 5.4078 -0.9361 -2.6674 H 1 UNK 0.0278 31 H10 6.1285 -1.6192 -1.2297 H 1 UNK 0.0278 32 H11 6.3409 0.0769 -1.5921 H 1 UNK 0.0278 @BOND 1 1 9 2 2 2 13 1 3 3 17 1 4 4 6 1 5 5 6 2 6 6 12 1 7 7 9 1 8 7 10 ar 9 7 11 ar 10 8 9 1 11 8 15 ar 12 8 16 ar 13 10 12 ar 14 11 13 ar 15 12 17 ar 16 13 17 ar 17 14 18 ar 18 14 19 ar 19 14 20 1 20 15 18 ar 21 16 19 ar 22 2 21 1 23 3 22 1 24 4 23 1 25 10 24 1 26 11 25 1 27 15 26 1 28 16 27 1 29 18 28 1 30 19 29 1 31 20 30 1 32 20 31 1 33 20 32 1 @MOLECULE FDBD00210 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.8876 0.4320 1.2836 F 1 UNK -0.2377 2 O -3.4117 0.0954 2.0067 O.3 1 UNK -0.3805 3 O1 -0.2900 1.9839 -1.7377 O.3 1 UNK -0.3886 4 O2 -5.5434 -0.0474 -0.6657 O.2 1 UNK -0.2946 5 O3 5.7184 0.7061 1.5535 O.2 1 UNK -0.2879 6 C -2.2918 0.1712 -0.1814 C.3 1 UNK 0.0092 7 C1 -1.3352 -0.9691 0.2324 C.3 1 UNK -0.0266 8 C2 0.0341 -0.8991 -0.4612 C.3 1 UNK 0.0005 9 C3 0.7255 0.4552 -0.0930 C.3 1 UNK 0.1526 10 C4 -3.5493 -0.2447 0.6300 C.3 1 UNK 0.1289 11 C5 -1.6288 1.5007 0.2284 C.3 1 UNK -0.0151 12 C6 -0.2077 1.6765 -0.3546 C.3 1 UNK 0.0910 13 C7 -2.1874 -2.2241 0.0602 C.3 1 UNK -0.0462 14 C8 2.1842 0.5555 -0.6895 C.3 1 UNK 0.0445 15 C9 -3.6034 -1.7825 0.4845 C.3 1 UNK -0.0163 16 C10 0.9046 -2.1000 -0.0495 C.3 1 UNK -0.0406 17 C11 2.3213 -2.0274 -0.6361 C.3 1 UNK -0.0210 18 C12 -2.6280 0.1714 -1.6987 C.3 1 UNK -0.0562 19 C13 2.9600 -0.6994 -0.2369 C.2 1 UNK -0.0504 20 C14 -4.8189 0.4302 0.2060 C.2 1 UNK 0.1621 21 C15 2.2312 0.6237 -2.2343 C.3 1 UNK -0.0493 22 C16 2.8520 1.8337 -0.2010 C.2 1 UNK -0.0674 23 C17 3.0922 -3.2975 -0.2495 C.3 1 UNK -0.0587 24 C18 4.0929 -0.6256 0.4839 C.2 1 UNK -0.0145 25 C19 3.9764 1.8974 0.5165 C.2 1 UNK -0.0180 26 C20 -5.1646 1.7194 0.9007 C.3 1 UNK -0.0031 27 C21 4.6798 0.6644 0.9025 C.2 1 UNK 0.1787 28 H -2.6036 -0.3082 2.3602 H 1 UNK 0.2108 29 H1 0.6038 2.0931 -2.0984 H 1 UNK 0.2099 30 H2 -0.9874 -0.9225 1.2432 H 1 UNK 0.0311 31 H3 -0.0952 -0.9435 -1.5224 H 1 UNK 0.0336 32 H4 -1.5652 1.5343 1.2960 H 1 UNK 0.0297 33 H5 -2.2336 2.2920 -0.1628 H 1 UNK 0.0297 34 H6 0.2478 2.4951 0.1623 H 1 UNK 0.0626 35 H7 -1.8318 -3.0133 0.6892 H 1 UNK 0.0269 36 H8 -2.1594 -2.6040 -0.9397 H 1 UNK 0.0269 37 H9 -4.3178 -2.0596 -0.2623 H 1 UNK 0.0297 38 H10 -3.9003 -2.2508 1.3996 H 1 UNK 0.0297 39 H11 0.4359 -2.9979 -0.3945 H 1 UNK 0.0275 40 H12 0.9931 -2.0872 1.0168 H 1 UNK 0.0275 41 H13 2.3242 -2.0217 -1.7061 H 1 UNK 0.0343 42 H14 -3.0867 -0.7586 -1.9625 H 1 UNK 0.0236 43 H15 -1.7280 0.2980 -2.2634 H 1 UNK 0.0236 44 H16 -3.3007 0.9749 -1.9148 H 1 UNK 0.0236 45 H17 1.7739 -0.2526 -2.6441 H 1 UNK 0.0242 46 H18 3.2495 0.6792 -2.5580 H 1 UNK 0.0242 47 H19 1.7027 1.4917 -2.5692 H 1 UNK 0.0242 48 H20 2.3968 2.7271 -0.4453 H 1 UNK 0.0583 49 H21 3.1350 -3.3781 0.8166 H 1 UNK 0.0235 50 H22 4.0857 -3.2455 -0.6434 H 1 UNK 0.0235 51 H23 2.5932 -4.1541 -0.6522 H 1 UNK 0.0235 52 H24 4.5691 -1.5004 0.7542 H 1 UNK 0.0656 53 H25 4.3533 2.8149 0.8013 H 1 UNK 0.0653 54 H26 -6.0864 2.0983 0.5114 H 1 UNK 0.0307 55 H27 -4.3862 2.4344 0.7338 H 1 UNK 0.0307 56 H28 -5.2670 1.5423 1.9510 H 1 UNK 0.0307 @BOND 1 1 9 1 2 2 10 1 3 3 12 1 4 4 20 2 5 5 27 2 6 6 7 1 7 6 10 1 8 6 11 1 9 6 18 1 10 7 8 1 11 7 13 1 12 8 9 1 13 8 16 1 14 9 12 1 15 9 14 1 16 10 15 1 17 10 20 1 18 11 12 1 19 13 15 1 20 14 19 1 21 14 21 1 22 14 22 1 23 16 17 1 24 17 19 1 25 17 23 1 26 19 24 2 27 20 26 1 28 22 25 2 29 24 27 1 30 25 27 1 31 2 28 1 32 3 29 1 33 7 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 26 56 1 @MOLECULE FDBD00211 13 12 0 0 0 SMALL USER_CHARGES @ATOM 1 N 0.0014 -2.4609 2.0943 N.1 1 UNK 0.0000 2 C 1.4728 0.9713 1.0044 C.1 1 UNK 0.0000 3 C1 0.0010 -1.5964 1.3240 C.1 1 UNK 0.0000 4 C2 -1.4720 0.9704 1.0059 C.1 1 UNK 0.0000 5 N1 2.2921 1.5360 1.5964 N.1 1 UNK 0.0000 6 N2 -2.2910 1.5345 1.5988 N.1 1 UNK 0.0000 7 Fe 0.0002 -0.0431 -0.0600 Fe 1 UNK 0.0000 8 C3 1.4720 -0.9838 -1.1913 C.1 1 UNK 0.0000 9 N3 2.2909 -1.5072 -1.8206 N.1 1 UNK 0.0000 10 C4 -1.4722 -0.9839 -1.1905 C.1 1 UNK 0.0000 11 N4 -2.2913 -1.5073 -1.8194 N.1 1 UNK 0.0000 12 N5 -0.0004 1.4527 -1.4485 N.2 1 UNK 0.0000 13 O -0.0032 2.6166 -1.0924 O.2 1 UNK 0.0000 @BOND 1 3 1 3 2 2 5 3 3 7 2 1 4 4 6 3 5 7 3 1 6 7 4 1 7 7 8 1 8 7 10 1 9 7 12 1 10 8 9 3 11 10 11 3 12 12 13 2 @MOLECULE FDBD00212 57 54 0 0 0 SMALL USER_CHARGES @ATOM 1 Ca 8.5023 2.9835 0.0187 Ca 1 UNK 0.0000 2 O 3.1561 -1.5948 0.9875 O.3 1 UNK 0.0000 3 O1 1.5186 1.2153 -0.7406 O.3 1 UNK 0.0000 4 O2 13.8800 -1.5873 -0.9848 O.3 1 UNK 0.0000 5 O3 15.5357 1.2166 0.7359 O.3 1 UNK 0.0000 6 O4 4.2728 0.9975 1.3550 O.3 1 UNK 0.0000 7 O5 12.7810 1.0124 -1.3581 O.3 1 UNK 0.0000 8 O6 0.3589 -1.3406 -1.1063 O.3 1 UNK 0.0000 9 O7 16.6799 -1.3451 1.1078 O.3 1 UNK 0.0000 10 O8 5.4182 -0.9640 -1.5469 O.3 1 UNK 0.0000 11 O9 11.6223 -0.9386 1.5456 O.3 1 UNK 0.0000 12 O10 -1.8921 -0.9634 0.6603 O.3 1 UNK 0.0000 13 O11 18.9327 -0.9853 -0.6593 O.3 1 UNK 0.0000 14 O12 7.3441 0.6568 0.8345 O.co2 1 UNK -0.5000 15 O13 6.8890 1.3119 -1.2424 O.co2 1 UNK -0.5000 16 O14 9.7174 0.7071 -0.8420 O.co2 1 UNK -0.5000 17 O15 10.1570 1.3360 1.2463 O.co2 1 UNK -0.5000 18 C 2.9960 -0.5708 0.0012 C.3 1 UNK 0.0000 19 C1 1.6806 0.1944 0.2495 C.3 1 UNK 0.0000 20 C2 14.0470 -0.5619 -0.0010 C.3 1 UNK 0.0000 21 C3 15.3670 0.1944 -0.2516 C.3 1 UNK 0.0000 22 C4 4.1911 0.4021 0.0562 C.3 1 UNK 0.0000 23 C5 12.8583 0.4187 -0.0583 C.3 1 UNK 0.0000 24 C6 0.4855 -0.7784 0.2031 C.3 1 UNK 0.0000 25 C7 16.5562 -0.7856 -0.2032 C.3 1 UNK 0.0000 26 C8 5.5014 -0.3467 -0.2585 C.3 1 UNK 0.0000 27 C9 11.5429 -0.3209 0.2570 C.3 1 UNK 0.0000 28 C10 -0.8091 -0.0330 0.5785 C.3 1 UNK 0.0000 29 C11 17.8551 -0.0489 -0.5809 C.3 1 UNK 0.0000 30 C12 6.6570 0.6120 -0.2201 C.2 1 UNK 0.0000 31 C13 10.3942 0.6461 0.2185 C.2 1 UNK 0.0000 32 H 2.4015 -2.2030 0.9476 H 1 UNK 0.0000 33 H1 2.2739 1.8229 -0.7051 H 1 UNK 0.0000 34 H2 14.6306 -2.2003 -0.9435 H 1 UNK 0.0000 35 H3 14.7842 1.8288 0.6992 H 1 UNK 0.0000 36 H4 3.4463 1.4671 1.5480 H 1 UNK 0.0000 37 H5 13.6106 1.4763 -1.5515 H 1 UNK 0.0000 38 H6 1.1764 -1.8086 -1.3377 H 1 UNK 0.0000 39 H7 15.8597 -1.8077 1.3407 H 1 UNK 0.0000 40 H8 4.6697 -1.5808 -1.5622 H 1 UNK 0.0000 41 H9 12.3664 -1.5607 1.5606 H 1 UNK 0.0000 42 H10 -2.7062 -0.4920 0.8968 H 1 UNK 0.0000 43 H11 19.7494 -0.5192 -0.8972 H 1 UNK 0.0000 44 H12 2.9590 -1.0212 -0.9687 H 1 UNK 0.0000 45 H13 1.7193 0.6484 1.2176 H 1 UNK 0.0000 46 H14 14.0814 -1.0103 0.9699 H 1 UNK 0.0000 47 H15 15.3307 0.6462 -1.2209 H 1 UNK 0.0000 48 H16 4.0465 1.1695 -0.6753 H 1 UNK 0.0000 49 H17 13.0077 1.1864 0.6719 H 1 UNK 0.0000 50 H18 0.6538 -1.5683 0.9050 H 1 UNK 0.0000 51 H19 16.3829 -1.5763 -0.9029 H 1 UNK 0.0000 52 H20 5.6538 -1.1076 0.4782 H 1 UNK 0.0000 53 H21 11.3848 -1.0810 -0.4793 H 1 UNK 0.0000 54 H22 -0.6810 0.4484 1.5255 H 1 UNK 0.0000 55 H23 -1.0265 0.7003 -0.1697 H 1 UNK 0.0000 56 H24 17.7298 0.4300 -1.5295 H 1 UNK 0.0000 57 H25 18.0765 0.6857 0.1649 H 1 UNK 0.0000 @BOND 1 26 10 1 2 27 11 1 3 28 12 1 4 29 13 1 5 30 14 ar 6 30 15 ar 7 31 16 ar 8 31 17 ar 9 18 2 1 10 18 19 1 11 22 18 1 12 19 3 1 13 19 24 1 14 20 4 1 15 20 21 1 16 23 20 1 17 21 5 1 18 21 25 1 19 22 6 1 20 26 22 1 21 23 7 1 22 27 23 1 23 24 8 1 24 24 28 1 25 25 9 1 26 25 29 1 27 26 30 1 28 27 31 1 29 2 32 1 30 3 33 1 31 4 34 1 32 5 35 1 33 6 36 1 34 7 37 1 35 8 38 1 36 9 39 1 37 10 40 1 38 11 41 1 39 12 42 1 40 13 43 1 41 18 44 1 42 19 45 1 43 20 46 1 44 21 47 1 45 22 48 1 46 23 49 1 47 24 50 1 48 25 51 1 49 26 52 1 50 27 53 1 51 28 54 1 52 28 55 1 53 29 56 1 54 29 57 1 @MOLECULE FDBD00213 41 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9776 -0.4511 1.2518 O.3 1 UNK -0.4765 2 O1 -2.6189 -2.5568 -0.3366 O.2 1 UNK -0.2934 3 O2 -3.6587 1.8272 0.5391 O.3 1 UNK -0.5033 4 N 3.1415 0.1445 0.4790 N.4 1 UNK 0.2357 5 C 0.3589 -0.6703 0.6638 C.3 1 UNK 0.0561 6 C1 1.3411 -1.2844 -0.3401 C.3 1 UNK 0.0165 7 C2 2.3486 -0.1614 -0.7366 C.3 1 UNK -0.0132 8 C3 -0.9329 -1.4379 0.9850 C.3 1 UNK 0.1680 9 C4 1.1445 -0.2635 1.9289 C.3 1 UNK 0.0015 10 C5 -0.2871 0.5300 0.0681 C.ar 1 UNK 0.0121 11 C6 0.6319 -1.9473 -1.5276 C.3 1 UNK -0.0373 12 C7 1.6452 1.0773 -1.3957 C.3 1 UNK 0.0162 13 C8 2.3477 0.6415 1.6077 C.3 1 UNK -0.0309 14 C9 0.2860 1.4036 -0.8356 C.ar 1 UNK -0.0345 15 C10 -0.3701 -2.9819 -1.0280 C.3 1 UNK 0.0101 16 C11 -1.4219 -2.3260 -0.1620 C.2 1 UNK 0.1744 17 C12 -1.5951 0.6323 0.4959 C.ar 1 UNK 0.1668 18 C13 4.2962 0.9982 0.2213 C.3 1 UNK -0.0428 19 C14 -0.4937 2.4862 -1.2430 C.ar 1 UNK -0.0544 20 C15 -2.3770 1.6994 0.1178 C.ar 1 UNK 0.1588 21 C16 -1.8089 2.6402 -0.7533 C.ar 1 UNK -0.0162 22 H -4.0261 1.1915 1.1212 H 1 UNK 0.2923 23 H1 3.5020 -0.7654 0.7663 H 1 UNK 0.2033 24 H2 1.8806 -2.0966 0.1006 H 1 UNK 0.0366 25 H3 3.0111 -0.4877 -1.5109 H 1 UNK 0.0857 26 H4 -0.7251 -2.0764 1.8181 H 1 UNK 0.0823 27 H5 1.5004 -1.1495 2.4120 H 1 UNK 0.0327 28 H6 0.4809 0.2886 2.5611 H 1 UNK 0.0327 29 H7 1.3575 -2.4288 -2.1493 H 1 UNK 0.0274 30 H8 0.1122 -1.1983 -2.0878 H 1 UNK 0.0274 31 H9 1.5357 0.8803 -2.4417 H 1 UNK 0.0368 32 H10 2.2674 1.9227 -1.1882 H 1 UNK 0.0368 33 H11 1.9865 1.6198 1.3682 H 1 UNK 0.0815 34 H12 2.9822 0.6552 2.4692 H 1 UNK 0.0815 35 H13 0.1458 -3.7234 -0.4545 H 1 UNK 0.0343 36 H14 -0.8492 -3.4346 -1.8709 H 1 UNK 0.0343 37 H15 3.9619 1.9676 -0.0844 H 1 UNK 0.0778 38 H16 4.8934 0.5659 -0.5542 H 1 UNK 0.0778 39 H17 4.8802 1.0872 1.1135 H 1 UNK 0.0778 40 H18 -0.1076 3.1773 -1.9050 H 1 UNK 0.0622 41 H19 -2.3632 3.4614 -1.0421 H 1 UNK 0.0655 @BOND 1 1 8 1 2 1 17 1 3 2 16 2 4 3 20 1 5 4 7 1 6 4 13 1 7 4 18 1 8 5 6 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 7 1 13 6 11 1 14 7 12 1 15 8 16 1 16 9 13 1 17 10 14 ar 18 10 17 ar 19 11 15 1 20 12 14 1 21 14 19 ar 22 15 16 1 23 17 20 ar 24 19 21 ar 25 20 21 ar 26 3 22 1 27 4 23 1 28 6 24 1 29 7 25 1 30 8 26 1 31 9 27 1 32 9 28 1 33 11 29 1 34 11 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 15 35 1 40 15 36 1 41 18 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 21 41 1 @MOLECULE FDBD00214 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.4605 -0.6873 -0.4755 Cl 1 UNK -0.0835 2 O 1.6618 -4.1996 0.1599 O.3 1 UNK -0.4951 3 O1 -1.0271 3.0552 0.2227 O.2 1 UNK -0.2136 4 O2 5.5709 1.9022 -0.5637 O.co2 1 UNK -0.5495 5 O3 4.1880 0.4661 -1.6527 O.co2 1 UNK -0.5495 6 N 0.1423 1.1175 0.2595 N.ar 1 UNK -0.0963 7 C 2.3397 0.7090 0.5059 C.ar 1 UNK 0.0378 8 C1 1.6822 -0.5348 0.3599 C.ar 1 UNK 0.0589 9 C2 0.3136 -0.2703 0.2111 C.ar 1 UNK 0.2175 10 C3 1.3848 1.6927 0.4484 C.ar 1 UNK 0.1876 11 C4 3.7922 0.9126 0.6921 C.3 1 UNK 0.0187 12 C5 2.1383 -1.8696 0.3439 C.ar 1 UNK -0.0061 13 C6 -0.6059 -1.3224 0.0358 C.ar 1 UNK 0.0137 14 C7 1.6076 3.1540 0.5610 C.3 1 UNK 0.0210 15 C8 -1.0735 1.8304 0.1729 C.2 1 UNK 0.4210 16 C9 1.2229 -2.9103 0.1758 C.ar 1 UNK 0.1211 17 C10 -0.1304 -2.6377 0.0228 C.ar 1 UNK -0.0137 18 C11 -2.4023 1.2091 0.0123 C.ar 1 UNK 0.0897 19 C12 4.5066 1.0638 -0.6325 C.2 1 UNK 0.0463 20 C13 -3.1443 0.8612 1.1381 C.ar 1 UNK -0.0434 21 C14 -2.9085 0.9746 -1.2636 C.ar 1 UNK -0.0434 22 C15 -4.4008 0.2748 0.9871 C.ar 1 UNK -0.0425 23 C16 -4.1650 0.3881 -1.4146 C.ar 1 UNK -0.0425 24 C17 -4.9111 0.0381 -0.2893 C.ar 1 UNK 0.0410 25 C18 0.6783 -5.2172 -0.0175 C.3 1 UNK 0.0788 26 H 4.1975 0.0692 1.2111 H 1 UNK 0.0375 27 H1 3.9352 1.8116 1.2544 H 1 UNK 0.0375 28 H2 3.1433 -2.0758 0.4559 H 1 UNK 0.0662 29 H3 -1.6124 -1.1265 -0.0810 H 1 UNK 0.0684 30 H4 0.6712 3.6650 0.4780 H 1 UNK 0.0336 31 H5 2.2607 3.4767 -0.2228 H 1 UNK 0.0336 32 H6 2.0518 3.3751 1.5090 H 1 UNK 0.0336 33 H7 -0.7950 -3.4173 -0.1023 H 1 UNK 0.0656 34 H8 -2.7655 1.0368 2.0819 H 1 UNK 0.0627 35 H9 -2.3554 1.2341 -2.0953 H 1 UNK 0.0627 36 H10 -4.9529 0.0161 1.8197 H 1 UNK 0.0632 37 H11 -4.5426 0.2131 -2.3590 H 1 UNK 0.0632 38 H12 1.1524 -6.1764 -0.0110 H 1 UNK 0.0660 39 H13 0.1797 -5.0721 -0.9530 H 1 UNK 0.0660 40 H14 -0.0350 -5.1665 0.7785 H 1 UNK 0.0660 @BOND 1 1 24 1 2 2 16 1 3 2 25 1 4 3 15 2 5 4 19 ar 6 5 19 ar 7 6 9 ar 8 6 10 ar 9 6 15 am 10 7 8 ar 11 7 10 ar 12 7 11 1 13 8 9 ar 14 8 12 ar 15 9 13 ar 16 10 14 1 17 11 19 1 18 12 16 ar 19 13 17 ar 20 15 18 1 21 16 17 ar 22 18 20 ar 23 18 21 ar 24 20 22 ar 25 21 23 ar 26 22 24 ar 27 23 24 ar 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 17 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 @MOLECULE FDBD00215 40 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.4428 0.6296 -0.1501 O.3 1 UNK -0.3895 2 O1 -5.4415 0.6286 0.1585 O.3 1 UNK -0.3895 3 N 1.7805 0.5226 -0.5436 N.4 1 UNK 0.2345 4 N1 -1.7844 0.5225 0.5384 N.4 1 UNK 0.2345 5 C 3.0502 0.5160 0.1832 C.3 1 UNK 0.0009 6 C1 -3.0498 0.5165 -0.1814 C.3 1 UNK 0.0009 7 C2 0.6581 0.5290 0.3813 C.3 1 UNK 0.0077 8 C3 -0.6586 0.5341 -0.3894 C.3 1 UNK 0.0077 9 C4 3.1645 -0.7227 1.0916 C.3 1 UNK -0.0104 10 C5 -3.1660 -0.7210 -1.0914 C.3 1 UNK -0.0104 11 C6 4.1963 0.5669 -0.8326 C.3 1 UNK 0.0868 12 C7 -4.1932 0.5653 0.8375 C.3 1 UNK 0.0868 13 C8 3.1040 -2.0440 0.3348 C.3 1 UNK -0.0601 14 C9 -3.1029 -2.0434 -0.3367 C.3 1 UNK -0.0601 15 H 6.1646 0.6616 -0.7974 H 1 UNK 0.2097 16 H1 -6.1615 0.6593 0.8077 H 1 UNK 0.2097 17 H2 1.7262 -0.3102 -1.1301 H 1 UNK 0.2019 18 H3 1.7363 1.3641 -1.1184 H 1 UNK 0.2019 19 H4 -1.7279 -0.3123 1.1218 H 1 UNK 0.2019 20 H5 -1.7409 1.3630 1.1146 H 1 UNK 0.2019 21 H6 3.1013 1.3736 0.8210 H 1 UNK 0.0873 22 H7 -3.1030 1.3751 -0.8177 H 1 UNK 0.0873 23 H8 0.7114 1.4032 0.9960 H 1 UNK 0.0867 24 H9 0.7027 -0.3491 0.9911 H 1 UNK 0.0867 25 H10 -0.7097 1.4138 -0.9964 H 1 UNK 0.0867 26 H11 -0.7056 -0.3385 -1.0069 H 1 UNK 0.0867 27 H12 2.3601 -0.7000 1.7968 H 1 UNK 0.0318 28 H13 4.1231 -0.6765 1.5647 H 1 UNK 0.0318 29 H14 -2.3635 -0.6969 -1.7987 H 1 UNK 0.0318 30 H15 -4.1259 -0.6746 -1.5619 H 1 UNK 0.0318 31 H16 4.1693 -0.3116 -1.4429 H 1 UNK 0.0614 32 H17 4.0857 1.4361 -1.4467 H 1 UNK 0.0614 33 H18 -4.1642 -0.3141 1.4463 H 1 UNK 0.0614 34 H19 -4.0813 1.4336 1.4527 H 1 UNK 0.0614 35 H20 2.1570 -2.1311 -0.1555 H 1 UNK 0.0232 36 H21 3.2256 -2.8548 1.0224 H 1 UNK 0.0232 37 H22 3.8870 -2.0739 -0.3938 H 1 UNK 0.0232 38 H23 -2.1545 -2.1308 0.1510 H 1 UNK 0.0232 39 H24 -3.2259 -2.8532 -1.0252 H 1 UNK 0.0232 40 H25 -3.8839 -2.0747 0.3940 H 1 UNK 0.0232 @BOND 1 1 11 1 2 2 12 1 3 3 5 1 4 3 7 1 5 4 6 1 6 4 8 1 7 5 9 1 8 5 11 1 9 6 10 1 10 6 12 1 11 7 8 1 12 9 13 1 13 10 14 1 14 1 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 13 37 1 37 14 38 1 38 14 39 1 39 14 40 1 @MOLECULE FDBD00216 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5155 -0.3600 -0.0790 N.pl3 1 UNK -0.2648 2 N1 0.7170 0.2154 -0.8185 N.pl3 1 UNK -0.0036 3 N2 -0.6602 1.8744 -0.1620 N.pl3 1 UNK -0.1263 4 N3 2.9005 -0.4475 -0.3361 N.pl3 1 UNK -0.2888 5 N4 1.5201 -0.0296 1.4348 N.pl3 1 UNK -0.2888 6 C -1.2978 -1.7839 -0.3082 C.3 1 UNK 0.0559 7 C1 -2.7800 0.0051 0.5511 C.3 1 UNK 0.0559 8 C2 -0.5260 0.5926 -0.3455 C.cat 1 UNK 0.4265 9 C3 1.6419 -0.0664 0.0634 C.cat 1 UNK 0.3873 10 H -1.5118 2.2372 0.1732 H 1 UNK 0.3063 11 H1 3.1141 -0.5121 -1.2950 H 1 UNK 0.2547 12 H2 3.5885 -0.6559 0.3366 H 1 UNK 0.2547 13 H3 0.6640 0.2296 1.8462 H 1 UNK 0.2547 14 H4 2.2891 -0.2625 2.0037 H 1 UNK 0.2547 15 H5 -2.1793 -2.3274 -0.0389 H 1 UNK 0.0620 16 H6 -0.4756 -2.1196 0.2886 H 1 UNK 0.0620 17 H7 -1.0788 -1.9493 -1.3424 H 1 UNK 0.0620 18 H8 -3.3883 -0.8681 0.6623 H 1 UNK 0.0620 19 H9 -3.2901 0.7196 -0.0606 H 1 UNK 0.0620 20 H10 -2.5888 0.4316 1.5136 H 1 UNK 0.0620 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 2 8 1 5 2 9 2 6 3 8 2 7 4 9 1 8 5 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBD00217 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.6033 -0.0180 -1.8270 O.3 1 UNK -0.4605 2 C 0.3608 0.8064 -1.3904 C.2 1 UNK 0.3171 3 C1 0.9492 0.5977 -0.0158 C.3 1 UNK 0.1044 4 O1 0.7492 1.7141 -2.1076 O.2 1 UNK -0.2501 5 C2 2.3462 2.6977 0.2817 C.ar 1 UNK -0.0577 6 C3 3.5787 3.3352 0.4446 C.ar 1 UNK -0.0615 7 C4 2.2893 1.3061 0.1630 C.ar 1 UNK -0.0315 8 C5 4.7543 2.5813 0.4899 C.ar 1 UNK -0.0617 9 C6 -0.0500 1.0240 1.0772 C.3 1 UNK 0.0612 10 O2 0.3997 0.5480 2.3482 O.3 1 UNK -0.3939 11 C7 -0.5451 -4.4005 -1.3967 C.3 1 UNK -0.0044 12 C8 -2.0499 -4.1798 -1.6323 C.3 1 UNK -0.0044 13 C9 -2.2579 -1.7362 -1.2733 C.3 1 UNK 0.0278 14 C10 0.2445 -2.1142 -0.8510 C.3 1 UNK 0.0278 15 C11 -0.9063 -1.0837 -0.9147 C.3 1 UNK 0.1133 16 C12 -2.4379 -3.1122 -0.5905 C.3 1 UNK -0.0152 17 C13 -0.2063 -3.4550 -0.2274 C.3 1 UNK -0.0152 18 C14 -0.3814 -2.4321 2.5985 C.3 1 UNK -0.0218 19 C15 -1.4683 -2.2346 1.5227 C.3 1 UNK -0.0246 20 C16 -2.8396 -2.0370 2.1991 C.3 1 UNK -0.0218 21 N -1.4789 -3.3234 0.5191 N.4 1 UNK 0.2473 22 C17 -1.7899 -4.5902 1.2131 C.3 1 UNK -0.0405 23 C18 3.4648 0.5526 0.2094 C.ar 1 UNK -0.0577 24 C19 4.6974 1.1900 0.3726 C.ar 1 UNK -0.0615 25 Br 0.4288 -7.0799 0.4864 Br 1 UNK -0.1126 26 H 1.1401 -0.4503 0.0845 H 1 UNK 0.0485 27 H1 1.4778 3.2543 0.2490 H 1 UNK 0.0621 28 H2 3.6208 4.3627 0.5315 H 1 UNK 0.0618 29 H3 5.6648 3.0521 0.6100 H 1 UNK 0.0618 30 H4 -1.0125 0.6092 0.8615 H 1 UNK 0.0568 31 H5 -0.1179 2.0916 1.1006 H 1 UNK 0.0568 32 H6 0.4615 -0.4198 2.3276 H 1 UNK 0.2094 33 H7 0.0180 -4.1428 -2.2693 H 1 UNK 0.0322 34 H8 -0.3080 -5.4215 -1.1818 H 1 UNK 0.0322 35 H9 -2.5969 -5.0851 -1.4709 H 1 UNK 0.0322 36 H10 -2.2696 -3.8762 -2.6345 H 1 UNK 0.0322 37 H11 -3.0486 -1.0881 -0.9576 H 1 UNK 0.0356 38 H12 -2.2803 -1.8879 -2.3322 H 1 UNK 0.0356 39 H13 0.5982 -2.2977 -1.8441 H 1 UNK 0.0356 40 H14 1.0163 -1.7069 -0.2318 H 1 UNK 0.0356 41 H15 -1.0009 -0.6714 0.0681 H 1 UNK 0.0738 42 H16 -3.4424 -3.1661 -0.2259 H 1 UNK 0.0853 43 H17 0.5724 -3.7940 0.4234 H 1 UNK 0.0853 44 H18 -0.4176 -1.6209 3.2953 H 1 UNK 0.0284 45 H19 0.5813 -2.4590 2.1322 H 1 UNK 0.0284 46 H20 -0.5536 -3.3535 3.1146 H 1 UNK 0.0284 47 H21 -1.2371 -1.3482 0.9697 H 1 UNK 0.0846 48 H22 -3.0909 -2.9137 2.7588 H 1 UNK 0.0284 49 H23 -3.5850 -1.8657 1.4508 H 1 UNK 0.0284 50 H24 -2.7946 -1.1945 2.8572 H 1 UNK 0.0284 51 H25 -1.8025 -5.3915 0.5041 H 1 UNK 0.0778 52 H26 -2.7486 -4.5139 1.6821 H 1 UNK 0.0778 53 H27 -1.0439 -4.7826 1.9556 H 1 UNK 0.0778 54 H28 3.4227 -0.4749 0.1231 H 1 UNK 0.0621 55 H29 5.5657 0.6333 0.4065 H 1 UNK 0.0618 56 H30 1.9388 -7.0799 0.4864 H 1 UNK 0.1126 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 7 1 5 3 9 1 6 7 5 ar 7 5 6 ar 8 6 8 ar 9 7 23 ar 10 9 10 1 11 11 12 1 12 16 12 1 13 16 13 1 14 17 14 1 15 15 1 1 16 13 15 1 17 14 15 1 18 21 16 1 19 17 11 1 20 19 18 1 21 19 20 1 22 21 17 1 23 21 19 1 24 21 22 1 25 23 24 ar 26 24 8 ar 27 3 26 1 28 5 27 1 29 6 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 22 51 1 53 22 52 1 54 22 53 1 55 23 54 1 56 24 55 1 57 25 56 1 @MOLECULE FDBD00218 51 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6461 0.7684 -2.4420 O.2 1 UNK -0.2961 2 N 2.7800 0.5835 0.5632 N.4 1 UNK 0.2329 3 C -0.3242 0.3056 -0.0451 C.3 1 UNK 0.0837 4 C1 0.4024 1.1113 1.0980 C.3 1 UNK 0.0105 5 C2 1.8198 1.6634 0.7976 C.3 1 UNK -0.0227 6 C3 -1.7767 -0.1133 0.3500 C.ar 1 UNK -0.0296 7 C4 0.5293 -0.9616 -0.3341 C.ar 1 UNK -0.0296 8 C5 -0.5306 1.2304 -1.3034 C.2 1 UNK 0.1480 9 C6 2.3222 2.5073 1.9726 C.3 1 UNK -0.0215 10 C7 -0.7159 2.7298 -1.0694 C.3 1 UNK 0.0042 11 C8 -2.4936 -0.8250 -0.5619 C.ar 1 UNK -0.0573 12 C9 0.2146 -2.1053 0.3400 C.ar 1 UNK -0.0573 13 C10 -2.2250 0.2627 1.5786 C.ar 1 UNK -0.0573 14 C11 1.5401 -0.8514 -1.2436 C.ar 1 UNK -0.0573 15 C12 2.9024 -0.2568 1.7532 C.3 1 UNK -0.0431 16 C13 4.0820 1.1317 0.1870 C.3 1 UNK -0.0431 17 C14 -1.5765 3.3841 -2.1381 C.3 1 UNK -0.0585 18 C15 -3.7905 -1.1986 -0.2094 C.ar 1 UNK -0.0615 19 C16 0.9806 -3.2420 0.0811 C.ar 1 UNK -0.0615 20 C17 -3.5218 -0.1109 1.9311 C.ar 1 UNK -0.0615 21 C18 2.3059 -1.9881 -1.5026 C.ar 1 UNK -0.0615 22 C19 -4.3045 -0.8416 1.0372 C.ar 1 UNK -0.0617 23 C20 2.0262 -3.1834 -0.8402 C.ar 1 UNK -0.0617 24 H 2.4385 0.0066 -0.2056 H 1 UNK 0.2030 25 H1 0.4845 0.4622 1.9447 H 1 UNK 0.0336 26 H2 -0.2028 1.9815 1.2440 H 1 UNK 0.0336 27 H3 1.7428 2.2621 -0.0859 H 1 UNK 0.0849 28 H4 2.3935 1.8947 2.8470 H 1 UNK 0.0284 29 H5 1.6377 3.3095 2.1540 H 1 UNK 0.0284 30 H6 3.2864 2.9074 1.7378 H 1 UNK 0.0284 31 H7 0.2460 3.1984 -1.0691 H 1 UNK 0.0339 32 H8 -1.2141 2.8531 -0.1305 H 1 UNK 0.0339 33 H9 -2.0933 -1.0785 -1.4787 H 1 UNK 0.0621 34 H10 -0.5632 -2.1286 1.0179 H 1 UNK 0.0621 35 H11 -1.6286 0.8033 2.2245 H 1 UNK 0.0621 36 H12 1.7315 0.0420 -1.7234 H 1 UNK 0.0621 37 H13 3.2602 0.3331 2.5711 H 1 UNK 0.0777 38 H14 3.5913 -1.0521 1.5589 H 1 UNK 0.0777 39 H15 1.9453 -0.6664 2.0006 H 1 UNK 0.0777 40 H16 4.4561 1.7407 0.9833 H 1 UNK 0.0777 41 H17 3.9771 1.7253 -0.6970 H 1 UNK 0.0777 42 H18 4.7657 0.3303 -0.0006 H 1 UNK 0.0777 43 H19 -1.1034 3.2772 -3.0919 H 1 UNK 0.0234 44 H20 -1.6953 4.4235 -1.9134 H 1 UNK 0.0234 45 H21 -2.5365 2.9122 -2.1613 H 1 UNK 0.0234 46 H22 -4.3696 -1.7391 -0.8708 H 1 UNK 0.0618 47 H23 0.7737 -4.1263 0.5712 H 1 UNK 0.0618 48 H24 -3.9022 0.1533 2.8533 H 1 UNK 0.0618 49 H25 3.0795 -1.9448 -2.1843 H 1 UNK 0.0618 50 H26 -5.2639 -1.1181 1.2981 H 1 UNK 0.0618 51 H27 2.5929 -4.0244 -1.0318 H 1 UNK 0.0618 @BOND 1 1 8 2 2 2 5 1 3 2 15 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 8 1 9 4 5 1 10 5 9 1 11 6 11 ar 12 6 13 ar 13 7 12 ar 14 7 14 ar 15 8 10 1 16 10 17 1 17 11 18 ar 18 12 19 ar 19 13 20 ar 20 14 21 ar 21 18 22 ar 22 19 23 ar 23 20 22 ar 24 21 23 ar 25 2 24 1 26 4 25 1 27 4 26 1 28 5 27 1 29 9 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 17 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 21 49 1 51 22 50 1 52 23 51 1 @MOLECULE FDBD00219 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 N 0.5490 -0.1491 0.4366 N.2 1 UNK -0.0395 2 C 1.8120 -0.3357 0.4577 C.2 1 UNK 0.3239 3 C1 2.4165 -1.7003 0.2015 C.ar 1 UNK 0.0942 4 C2 -0.3738 -2.1050 -0.6974 C.ar 1 UNK 0.0831 5 C3 -0.4261 -1.0651 0.2421 C.ar 1 UNK 0.1974 6 C4 -1.5798 -0.9253 1.0193 C.ar 1 UNK -0.0090 7 C5 -2.7012 -1.7309 0.8108 C.ar 1 UNK -0.0575 8 C6 -1.5161 -2.8690 -0.9524 C.ar 1 UNK -0.0363 9 C7 -2.6823 -2.6859 -0.2069 C.ar 1 UNK -0.0597 10 N1 0.7498 -2.4149 -1.3751 N.pl3 1 UNK -0.3050 11 C8 1.8950 -2.6270 -0.6996 C.ar 1 UNK 0.0850 12 C9 3.5805 -2.1918 0.8135 C.ar 1 UNK -0.0350 13 S 2.8424 -4.0227 -0.8427 S.2 1 UNK -0.0779 14 C10 3.9157 -3.4537 0.3120 C.ar 1 UNK -0.0107 15 N2 2.6194 0.6628 0.7037 N.pl3 1 UNK -0.2097 16 C11 5.1405 -4.2363 0.7722 C.3 1 UNK -0.0333 17 C12 2.0681 1.9867 0.9466 C.3 1 UNK 0.1204 18 C13 4.0657 0.5064 0.6967 C.3 1 UNK 0.1204 19 C14 2.8053 3.0440 0.0985 C.3 1 UNK 0.0049 20 C15 4.7256 1.5979 -0.1713 C.3 1 UNK 0.0049 21 N3 3.7024 2.3929 -0.8704 N.4 1 UNK 0.2384 22 C16 4.3582 3.4172 -1.6954 C.3 1 UNK -0.0428 23 H -1.6032 -0.2109 1.7636 H 1 UNK 0.0661 24 H1 -3.5379 -1.6209 1.4049 H 1 UNK 0.0619 25 H2 -1.4973 -3.5781 -1.7019 H 1 UNK 0.0637 26 H3 -3.5223 -3.2513 -0.4064 H 1 UNK 0.0618 27 H4 0.7330 -2.4856 -2.3569 H 1 UNK 0.1528 28 H5 4.1174 -1.6888 1.5372 H 1 UNK 0.0635 29 H6 5.6683 -3.6705 1.5113 H 1 UNK 0.0283 30 H7 5.7829 -4.4176 -0.0641 H 1 UNK 0.0283 31 H8 4.8300 -5.1700 1.1924 H 1 UNK 0.0283 32 H9 2.1771 2.2286 1.9832 H 1 UNK 0.0780 33 H10 1.0333 1.9855 0.6745 H 1 UNK 0.0780 34 H11 4.3134 -0.4560 0.3000 H 1 UNK 0.0780 35 H12 4.4274 0.5976 1.6996 H 1 UNK 0.0780 36 H13 3.3813 3.6739 0.7437 H 1 UNK 0.0852 37 H14 2.0826 3.6253 -0.4351 H 1 UNK 0.0852 38 H15 5.3648 1.1343 -0.8934 H 1 UNK 0.0852 39 H16 5.2929 2.2467 0.4627 H 1 UNK 0.0852 40 H17 3.1512 1.7719 -1.4628 H 1 UNK 0.2033 41 H18 4.9344 4.0650 -1.0684 H 1 UNK 0.0778 42 H19 3.6154 3.9886 -2.2118 H 1 UNK 0.0778 43 H20 5.0022 2.9437 -2.4067 H 1 UNK 0.0778 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 15 1 5 3 11 ar 6 5 4 ar 7 5 6 ar 8 6 7 ar 9 7 9 ar 10 4 8 ar 11 9 8 ar 12 4 10 1 13 11 10 1 14 11 13 ar 15 3 12 ar 16 12 14 ar 17 13 14 ar 18 14 16 1 19 15 17 1 20 15 18 1 21 17 19 1 22 18 20 1 23 19 21 1 24 20 21 1 25 21 22 1 26 6 23 1 27 7 24 1 28 8 25 1 29 9 26 1 30 10 27 1 31 12 28 1 32 16 29 1 33 16 30 1 34 16 31 1 35 17 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 @MOLECULE FDBD00220 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0828 -1.5377 -0.3658 O.3 1 UNK -0.4892 2 O1 -3.5748 -2.7555 -0.5623 O.3 1 UNK -0.3831 3 O2 4.9775 -0.8556 -0.5231 O.2 1 UNK -0.2757 4 N -3.5767 0.7576 0.6077 N.4 1 UNK 0.2307 5 N1 6.2519 0.9135 0.2042 N.am 1 UNK -0.3291 6 C -3.7964 -0.3845 -0.2692 C.3 1 UNK -0.0035 7 C1 -3.3596 -1.7002 0.3793 C.3 1 UNK 0.1285 8 C2 -3.9474 2.0011 -0.0539 C.3 1 UNK -0.0283 9 C3 -1.8901 -1.7113 0.7946 C.3 1 UNK 0.1204 10 C4 -3.7518 3.1671 0.9099 C.3 1 UNK -0.0219 11 C5 -3.1198 2.1930 -1.3217 C.3 1 UNK -0.0219 12 C6 0.1138 -0.8953 -0.1923 C.ar 1 UNK 0.1206 13 C7 2.5456 0.4089 0.1578 C.ar 1 UNK -0.0384 14 C8 0.6505 -0.1462 -1.2340 C.ar 1 UNK -0.0197 15 C9 0.7823 -0.9980 1.0229 C.ar 1 UNK -0.0197 16 C10 1.8700 0.5077 -1.0585 C.ar 1 UNK -0.0547 17 C11 2.0018 -0.3440 1.1985 C.ar 1 UNK -0.0547 18 C12 3.8489 1.1086 0.3460 C.3 1 UNK 0.0489 19 C13 5.0568 0.2706 -0.0401 C.2 1 UNK 0.2148 20 H -4.5056 -2.7604 -0.8353 H 1 UNK 0.2102 21 H1 -2.5901 0.7970 0.8637 H 1 UNK 0.2017 22 H2 -4.1568 0.6458 1.4392 H 1 UNK 0.2017 23 H3 7.1034 0.4666 -0.0068 H 1 UNK 0.1449 24 H4 6.2537 1.8194 0.5896 H 1 UNK 0.1449 25 H5 -3.2364 -0.2410 -1.1696 H 1 UNK 0.0841 26 H6 -4.8453 -0.4485 -0.4706 H 1 UNK 0.0841 27 H7 -3.9387 -1.8264 1.2702 H 1 UNK 0.0681 28 H8 -4.9781 1.9605 -0.3384 H 1 UNK 0.0845 29 H9 -1.7053 -0.9138 1.4836 H 1 UNK 0.0725 30 H10 -1.6530 -2.6422 1.2659 H 1 UNK 0.0725 31 H11 -2.7240 3.2192 1.2028 H 1 UNK 0.0284 32 H12 -4.3625 3.0201 1.7761 H 1 UNK 0.0284 33 H13 -4.0317 4.0799 0.4269 H 1 UNK 0.0284 34 H14 -2.0816 2.2372 -1.0666 H 1 UNK 0.0284 35 H15 -3.4084 3.1049 -1.8014 H 1 UNK 0.0284 36 H16 -3.2892 1.3715 -1.9860 H 1 UNK 0.0284 37 H17 0.1486 -0.0745 -2.1329 H 1 UNK 0.0654 38 H18 0.3779 -1.5556 1.7914 H 1 UNK 0.0654 39 H19 2.2724 1.0646 -1.8285 H 1 UNK 0.0622 40 H20 2.5017 -0.4172 2.0984 H 1 UNK 0.0622 41 H21 3.9412 1.3782 1.3774 H 1 UNK 0.0407 42 H22 3.8413 1.9607 -0.3011 H 1 UNK 0.0407 @BOND 1 1 9 1 2 1 12 1 3 2 7 1 4 3 19 2 5 4 6 1 6 4 8 1 7 5 19 am 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 1 12 12 14 ar 13 12 15 ar 14 13 16 ar 15 13 17 ar 16 13 18 1 17 14 16 ar 18 15 17 ar 19 18 19 1 20 2 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 7 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 11 34 1 35 11 35 1 36 11 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 17 40 1 41 18 41 1 42 18 42 1 @MOLECULE FDBD00221 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5244 -0.6432 0.0001 O.2 1 UNK -0.4331 2 O1 4.8863 0.3196 -0.0009 O.2 1 UNK -0.3937 3 O2 3.9355 -1.6591 0.0004 O.2 1 UNK -0.1269 4 O3 -4.5258 1.1551 0.0000 O.2 1 UNK -0.2513 5 N 3.8414 -0.3960 -0.0001 N.4 1 UNK 0.0427 6 N1 -1.9713 0.1294 0.0000 N.2 1 UNK -0.1834 7 N2 -3.0726 -0.6547 -0.0003 N.am 1 UNK -0.1909 8 N3 -5.3430 -0.9912 0.0002 N.am 1 UNK -0.3120 9 C 0.4320 0.1416 0.0001 C.ar 1 UNK 0.1501 10 C1 0.7377 1.4623 0.0001 C.ar 1 UNK -0.0125 11 C2 2.5830 0.2086 0.0004 C.ar 1 UNK 0.2756 12 C3 2.1520 1.5149 0.0004 C.ar 1 UNK 0.0084 13 C4 -0.8571 -0.5293 -0.0001 C.2 1 UNK 0.0880 14 C5 -4.3225 -0.0582 -0.0003 C.2 1 UNK 0.3165 15 H 5.7314 -0.0852 -0.0012 H 1 UNK 0.3293 16 H1 -2.9873 -1.6355 -0.0005 H 1 UNK 0.1788 17 H2 -6.2816 -0.6941 0.0003 H 1 UNK 0.1465 18 H3 -5.1310 -1.9526 0.0005 H 1 UNK 0.1465 19 H4 0.0806 2.2581 -0.0001 H 1 UNK 0.0656 20 H5 2.7411 2.3623 0.0006 H 1 UNK 0.0673 21 H6 -0.8850 -1.5609 -0.0003 H 1 UNK 0.0883 @BOND 1 1 9 ar 2 1 11 ar 3 2 5 1 4 3 5 2 5 4 14 2 6 5 11 1 7 6 7 1 8 6 13 2 9 7 14 am 10 8 14 am 11 9 10 ar 12 9 13 1 13 10 12 ar 14 11 12 ar 15 2 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 10 19 1 20 12 20 1 21 13 21 1 @MOLECULE FDBD00222 124 127 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 11.7116 -1.1661 2.5460 Cl 1 UNK -0.1191 2 O 6.2140 -1.7586 -0.7631 O.3 1 UNK -0.3336 3 O1 5.7342 -5.3662 -0.5365 O.3 1 UNK -0.3771 4 O2 4.5183 -2.3062 1.4658 O.3 1 UNK -0.3771 5 O3 6.8776 -1.8289 -3.0060 O.3 1 UNK -0.3583 6 O4 5.5674 1.1005 -0.6345 O.3 1 UNK -0.4553 7 O5 8.4994 -0.5107 -0.1914 O.2 1 UNK -0.2814 8 O6 10.4878 1.5805 2.0510 O.3 1 UNK -0.3783 9 O7 9.5241 -0.5358 -3.2644 O.2 1 UNK -0.2666 10 O8 5.0541 4.1851 -1.2060 O.3 1 UNK -0.3910 11 O9 6.0030 1.1182 -2.7865 O.2 1 UNK -0.2487 12 O10 2.1659 3.7099 2.4326 O.2 1 UNK -0.2967 13 N 8.6651 1.3819 -2.4458 N.am 1 UNK -0.2815 14 C 5.3670 -2.9171 -0.7174 C.3 1 UNK 0.1144 15 C1 8.0220 -3.2997 -1.4712 C.3 1 UNK 0.0206 16 C2 6.1166 -4.0836 -0.0238 C.3 1 UNK 0.0874 17 C3 7.6480 -3.9129 -0.1102 C.3 1 UNK -0.0162 18 C4 7.3339 -1.9250 -1.6529 C.3 1 UNK 0.2402 19 C5 4.1162 -2.5722 0.1157 C.3 1 UNK 0.0872 20 C6 3.4059 -1.3501 -0.5077 C.3 1 UNK -0.0212 21 C7 1.9584 -1.2363 0.0062 C.3 1 UNK -0.0378 22 C8 9.5532 -3.2387 -1.6403 C.3 1 UNK -0.0570 23 C9 8.2579 -0.7788 -1.3552 C.2 1 UNK 0.2760 24 C10 7.2525 -0.2216 2.8566 C.3 1 UNK -0.0201 25 C11 7.7594 2.0103 -1.4856 C.3 1 UNK 0.1233 26 C12 8.1676 0.8884 2.3032 C.3 1 UNK -0.0189 27 C13 7.6517 -1.5937 2.2814 C.3 1 UNK -0.0453 28 C14 9.6424 0.5881 2.6446 C.3 1 UNK 0.0750 29 C15 1.3214 0.0694 -0.5056 C.3 1 UNK -0.0293 30 C16 8.8594 0.0419 -2.4193 C.2 1 UNK 0.2883 31 C17 9.1134 -1.8953 2.6638 C.3 1 UNK -0.0337 32 C18 10.0416 -0.8002 2.1007 C.3 1 UNK 0.0601 33 C19 7.6883 3.5192 -1.7984 C.3 1 UNK -0.0238 34 C20 9.3379 2.1500 -3.4809 C.3 1 UNK 0.0159 35 C21 5.9864 1.5524 0.6618 C.3 1 UNK 0.1288 36 C22 5.6136 3.0316 0.9035 C.3 1 UNK 0.0236 37 C23 7.3348 3.7452 -3.2833 C.3 1 UNK -0.0494 38 C24 8.3307 3.0440 -4.2340 C.3 1 UNK -0.0370 39 C25 1.1313 -2.4397 -0.4838 C.3 1 UNK -0.0620 40 C26 5.7829 0.0138 2.6406 C.2 1 UNK -0.0784 41 C27 5.2194 0.7715 1.6941 C.2 1 UNK -0.0360 42 C28 4.5128 3.5407 -0.0511 C.3 1 UNK 0.0681 43 C29 6.3841 1.3925 -1.6603 C.2 1 UNK 0.3284 44 C30 0.4915 0.7049 0.5756 C.2 1 UNK -0.0756 45 C31 4.3578 -5.6284 -0.2435 C.3 1 UNK 0.0369 46 C32 3.3797 -2.2463 2.3301 C.3 1 UNK 0.0369 47 C33 3.5693 4.5018 0.6927 C.3 1 UNK 0.0328 48 C34 1.6269 2.8912 0.2530 C.3 1 UNK 0.0356 49 C35 6.8390 3.9613 0.9858 C.3 1 UNK -0.0564 50 C36 0.6313 1.9869 0.9233 C.2 1 UNK -0.0749 51 C37 3.7228 0.8750 1.6328 C.3 1 UNK -0.0403 52 C38 2.4235 3.7007 1.2398 C.2 1 UNK 0.1425 53 C39 -0.5205 -0.1708 1.2568 C.3 1 UNK -0.0438 54 C40 0.9111 3.8206 -0.7445 C.3 1 UNK -0.0429 55 C41 10.2272 2.8638 2.6288 C.3 1 UNK 0.0369 56 C42 0.6294 3.0524 -2.0491 C.3 1 UNK -0.0644 57 H 6.2808 -2.5687 -3.1993 H 1 UNK 0.2132 58 H1 5.6474 3.5734 -1.6693 H 1 UNK 0.2098 59 H2 5.0945 -3.2062 -1.7109 H 1 UNK 0.0649 60 H3 7.6576 -3.9306 -2.2549 H 1 UNK 0.0355 61 H4 5.8273 -4.0455 1.0056 H 1 UNK 0.0623 62 H5 7.9793 -3.2660 0.6751 H 1 UNK 0.0295 63 H6 8.1188 -4.8684 -0.0091 H 1 UNK 0.0295 64 H7 3.4283 -3.3918 0.1180 H 1 UNK 0.0623 65 H8 3.3926 -1.4577 -1.5722 H 1 UNK 0.0294 66 H9 3.9389 -0.4652 -0.2288 H 1 UNK 0.0294 67 H10 1.9701 -1.2281 1.0761 H 1 UNK 0.0302 68 H11 9.9718 -2.6165 -0.8771 H 1 UNK 0.0234 69 H12 9.7900 -2.8324 -2.6014 H 1 UNK 0.0234 70 H13 9.9605 -4.2249 -1.5598 H 1 UNK 0.0234 71 H14 7.4028 -0.2046 3.9159 H 1 UNK 0.0344 72 H15 8.1018 1.8649 -0.4824 H 1 UNK 0.0616 73 H16 7.8885 1.8253 2.7383 H 1 UNK 0.0296 74 H17 8.0587 0.9306 1.2396 H 1 UNK 0.0296 75 H18 7.5564 -1.5769 1.2158 H 1 UNK 0.0271 76 H19 7.0110 -2.3520 2.6807 H 1 UNK 0.0271 77 H20 9.7574 0.6011 3.7083 H 1 UNK 0.0610 78 H21 0.6975 -0.1486 -1.3471 H 1 UNK 0.0312 79 H22 2.0988 0.7470 -0.7909 H 1 UNK 0.0312 80 H23 9.3975 -2.8438 2.2582 H 1 UNK 0.0280 81 H24 9.2008 -1.9162 3.7300 H 1 UNK 0.0280 82 H25 9.9485 -0.7806 1.0349 H 1 UNK 0.0491 83 H26 8.6372 3.9675 -1.5898 H 1 UNK 0.0288 84 H27 6.9293 3.9643 -1.1895 H 1 UNK 0.0288 85 H28 9.7987 1.4779 -4.1743 H 1 UNK 0.0465 86 H29 10.0774 2.7731 -3.0228 H 1 UNK 0.0465 87 H30 7.0472 1.4264 0.7234 H 1 UNK 0.0785 88 H31 5.1759 3.0645 1.8793 H 1 UNK 0.0362 89 H32 7.3481 4.7960 -3.4845 H 1 UNK 0.0266 90 H33 6.3652 3.3274 -3.4572 H 1 UNK 0.0266 91 H34 7.7794 2.4364 -4.9208 H 1 UNK 0.0280 92 H35 8.8870 3.8049 -4.7404 H 1 UNK 0.0280 93 H36 1.1174 -2.4510 -1.5536 H 1 UNK 0.0233 94 H37 0.1302 -2.3583 -0.1150 H 1 UNK 0.0233 95 H38 1.5717 -3.3457 -0.1232 H 1 UNK 0.0233 96 H39 5.1399 -0.4608 3.2935 H 1 UNK 0.0575 97 H40 3.9641 2.6860 -0.3877 H 1 UNK 0.0601 98 H41 4.0870 -6.5880 -0.6318 H 1 UNK 0.0524 99 H42 3.7471 -4.8753 -0.6960 H 1 UNK 0.0524 100 H43 4.2105 -5.6179 0.8163 H 1 UNK 0.0524 101 H44 3.7017 -2.0472 3.3309 H 1 UNK 0.0524 102 H45 2.8608 -3.1816 2.3018 H 1 UNK 0.0524 103 H46 2.7251 -1.4652 2.0040 H 1 UNK 0.0524 104 H47 3.2018 5.2450 0.0163 H 1 UNK 0.0367 105 H48 4.0913 4.9924 1.4875 H 1 UNK 0.0367 106 H49 2.3187 2.2666 -0.2725 H 1 UNK 0.0420 107 H50 7.3355 3.9818 0.0382 H 1 UNK 0.0234 108 H51 7.5126 3.5981 1.7336 H 1 UNK 0.0234 109 H52 6.5201 4.9498 1.2428 H 1 UNK 0.0234 110 H53 0.0370 2.3684 1.6758 H 1 UNK 0.0578 111 H54 3.4425 1.5157 0.8230 H 1 UNK 0.0276 112 H55 3.3554 1.2806 2.5522 H 1 UNK 0.0276 113 H56 3.3040 -0.0976 1.4795 H 1 UNK 0.0276 114 H57 -0.4784 -1.1554 0.8399 H 1 UNK 0.0274 115 H58 -1.4994 0.2362 1.1120 H 1 UNK 0.0274 116 H59 -0.3048 -0.2173 2.3038 H 1 UNK 0.0274 117 H60 1.5334 4.6652 -0.9550 H 1 UNK 0.0272 118 H61 -0.0126 4.1555 -0.3208 H 1 UNK 0.0272 119 H62 10.8648 3.5946 2.1768 H 1 UNK 0.0524 120 H63 10.4175 2.8265 3.6811 H 1 UNK 0.0524 121 H64 9.2045 3.1297 2.4605 H 1 UNK 0.0524 122 H65 1.5533 2.7177 -2.4725 H 1 UNK 0.0230 123 H66 0.1323 3.6978 -2.7428 H 1 UNK 0.0230 124 H67 0.0069 2.2080 -1.8385 H 1 UNK 0.0230 @BOND 1 2 14 1 2 18 2 1 3 3 45 1 4 4 46 1 5 35 6 1 6 6 43 1 7 23 7 2 8 8 55 1 9 30 9 2 10 43 11 2 11 52 12 2 12 25 13 1 13 13 30 am 14 13 34 1 15 14 16 1 16 14 19 1 17 15 17 1 18 18 15 1 19 15 22 1 20 16 3 1 21 17 16 1 22 18 5 1 23 23 18 1 24 19 4 1 25 19 20 1 26 20 21 1 27 21 29 1 28 21 39 1 29 30 23 1 30 24 26 1 31 24 27 1 32 40 24 1 33 25 33 1 34 43 25 1 35 26 28 1 36 27 31 1 37 28 8 1 38 28 32 1 39 29 44 1 40 31 32 1 41 32 1 1 42 33 37 1 43 34 38 1 44 36 35 1 45 35 41 1 46 42 36 1 47 36 49 1 48 37 38 1 49 41 40 2 50 41 51 1 51 42 10 1 52 47 42 1 53 44 50 2 54 44 53 1 55 47 52 1 56 50 48 1 57 48 52 1 58 48 54 1 59 54 56 1 60 5 57 1 61 10 58 1 62 14 59 1 63 15 60 1 64 16 61 1 65 17 62 1 66 17 63 1 67 19 64 1 68 20 65 1 69 20 66 1 70 21 67 1 71 22 68 1 72 22 69 1 73 22 70 1 74 24 71 1 75 25 72 1 76 26 73 1 77 26 74 1 78 27 75 1 79 27 76 1 80 28 77 1 81 29 78 1 82 29 79 1 83 31 80 1 84 31 81 1 85 32 82 1 86 33 83 1 87 33 84 1 88 34 85 1 89 34 86 1 90 35 87 1 91 36 88 1 92 37 89 1 93 37 90 1 94 38 91 1 95 38 92 1 96 39 93 1 97 39 94 1 98 39 95 1 99 40 96 1 100 42 97 1 101 45 98 1 102 45 99 1 103 45 100 1 104 46 101 1 105 46 102 1 106 46 103 1 107 47 104 1 108 47 105 1 109 48 106 1 110 49 107 1 111 49 108 1 112 49 109 1 113 50 110 1 114 51 111 1 115 51 112 1 116 51 113 1 117 53 114 1 118 53 115 1 119 53 116 1 120 54 117 1 121 54 118 1 122 55 119 1 123 55 120 1 124 55 121 1 125 56 122 1 126 56 123 1 127 56 124 1 @MOLECULE FDBD00223 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2799 0.7535 -0.8523 S.O 1 UNK 0.1407 2 O 5.6802 -1.1956 -0.9111 O.3 1 UNK -0.4945 3 O1 0.4072 2.2559 -0.6946 O.2 1 UNK -0.2447 4 O2 -7.1752 -0.0818 0.1901 O.3 1 UNK -0.4950 5 N -2.5022 1.0085 -0.7856 N.4 1 UNK -0.2290 6 N1 -1.7125 -0.8269 0.1880 N.4 1 UNK -0.2291 7 N2 3.0758 1.3692 1.0722 N.3 1 UNK -0.2582 8 C 1.1692 -0.0049 0.5379 C.3 1 UNK 0.0775 9 C1 2.6466 0.2489 0.4560 C.3 1 UNK 0.0604 10 C2 3.4644 -0.6385 -0.2174 C.3 1 UNK 0.0136 11 C3 -1.3970 0.2739 -0.4568 C.3 1 UNK 0.3479 12 C4 -3.6042 0.3371 -0.3218 C.3 1 UNK 0.1770 13 C5 4.8250 -0.3553 -0.2618 C.3 1 UNK 0.1290 14 C6 -3.0850 -0.8048 0.2820 C.3 1 UNK 0.1738 15 C7 5.3120 0.7890 0.3602 C.3 1 UNK 0.0095 16 C8 2.9174 -1.8598 -0.8757 C.3 1 UNK -0.0345 17 C9 -4.9691 0.6219 -0.3770 C.3 1 UNK 0.0307 18 C10 4.4043 1.6113 1.0079 C.3 1 UNK 0.0343 19 C11 -3.9650 -1.7284 0.8713 C.3 1 UNK -0.0075 20 C12 -5.8306 -0.3083 0.2142 C.3 1 UNK 0.1243 21 C13 -5.3395 -1.4631 0.8279 C.3 1 UNK -0.0157 22 C14 6.7599 1.1362 0.3412 C.3 1 UNK -0.0348 23 C15 6.2567 -2.2506 -0.1449 C.3 1 UNK 0.0788 24 C16 -7.6184 1.1125 -0.4496 C.3 1 UNK 0.0788 25 H -2.5061 1.8662 -1.2689 H 1 UNK 0.3120 26 H1 -1.0997 -1.5175 0.5297 H 1 UNK 0.3120 27 H2 0.9974 -1.0609 0.5248 H 1 UNK 0.0471 28 H3 0.8054 0.4313 1.4447 H 1 UNK 0.0471 29 H4 1.8580 -1.8991 -0.7305 H 1 UNK 0.0279 30 H5 3.3689 -2.7294 -0.4456 H 1 UNK 0.0279 31 H6 3.1329 -1.8272 -1.9233 H 1 UNK 0.0279 32 H7 -5.3256 1.4770 -0.8317 H 1 UNK 0.0698 33 H8 4.7645 2.4610 1.4697 H 1 UNK 0.0833 34 H9 -3.6066 -2.5828 1.3258 H 1 UNK 0.0662 35 H10 -5.9996 -2.1310 1.2559 H 1 UNK 0.0655 36 H11 7.2989 0.3884 -0.2021 H 1 UNK 0.0279 37 H12 7.1286 1.1833 1.3446 H 1 UNK 0.0279 38 H13 6.8926 2.0864 -0.1326 H 1 UNK 0.0279 39 H14 6.9033 -2.8321 -0.7684 H 1 UNK 0.0660 40 H15 5.4795 -2.8751 0.2437 H 1 UNK 0.0660 41 H16 6.8200 -1.8365 0.6651 H 1 UNK 0.0660 42 H17 -8.6857 1.1691 -0.3992 H 1 UNK 0.0660 43 H18 -7.3096 1.1041 -1.4740 H 1 UNK 0.0660 44 H19 -7.1925 1.9608 0.0443 H 1 UNK 0.0660 @BOND 1 1 3 2 2 1 8 1 3 1 11 1 4 2 13 1 5 2 23 1 6 4 20 1 7 4 24 1 8 5 11 1 9 5 12 1 10 6 11 1 11 6 14 1 12 7 9 1 13 7 18 1 14 8 9 1 15 9 10 1 16 10 13 1 17 10 16 1 18 12 14 1 19 12 17 1 20 13 15 1 21 14 19 1 22 15 18 1 23 15 22 1 24 17 20 1 25 19 21 1 26 20 21 1 27 5 25 1 28 6 26 1 29 8 27 1 30 8 28 1 31 16 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE FDBD00224 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3259 1.1655 -0.0083 O.2 1 UNK -0.2687 2 N 0.3019 -1.1915 -0.0013 N.ar 1 UNK -0.2473 3 N1 1.8445 1.1509 0.0019 N.ar 1 UNK -0.2595 4 N2 -2.4031 -1.1264 0.0027 N.am 1 UNK -0.3240 5 C -0.2605 0.0334 0.0020 C.ar 1 UNK 0.1431 6 C1 0.4971 1.1839 0.0036 C.ar 1 UNK 0.0580 7 C2 -1.7102 0.0827 0.0045 C.2 1 UNK 0.2614 8 C3 1.6492 -1.2245 -0.0033 C.ar 1 UNK 0.0465 9 C4 2.4070 -0.0741 -0.0016 C.ar 1 UNK 0.0457 10 H -3.3876 -1.1296 0.0043 H 1 UNK 0.1453 11 H1 -1.9081 -1.9774 -0.0002 H 1 UNK 0.1453 12 H2 0.0187 2.0983 0.0062 H 1 UNK 0.0853 13 H3 2.1275 -2.1390 -0.0062 H 1 UNK 0.0845 14 H4 3.4360 -0.1525 -0.0030 H 1 UNK 0.0845 @BOND 1 1 7 2 2 2 5 ar 3 2 8 ar 4 3 6 ar 5 3 9 ar 6 4 7 am 7 5 6 ar 8 5 7 1 9 8 9 ar 10 4 10 1 11 4 11 1 12 6 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBD00225 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5136 -1.0552 -1.6055 S.3 1 UNK -0.0889 2 N -4.2146 0.6988 -0.8378 N.4 1 UNK 0.2333 3 C -1.8406 0.5240 -0.1324 C.3 1 UNK 0.0003 4 C1 -0.4194 0.9972 -0.4320 C.3 1 UNK -0.0344 5 C2 -2.2354 0.8744 1.3065 C.3 1 UNK -0.0406 6 C3 -2.8402 1.1321 -1.1308 C.3 1 UNK -0.0292 7 C4 0.5956 0.3276 0.5031 C.3 1 UNK 0.0118 8 C5 -3.6888 0.4946 1.5690 C.3 1 UNK -0.0121 9 C6 -4.6198 1.0971 0.5168 C.3 1 UNK -0.0321 10 C7 0.5330 -1.1836 0.3610 C.ar 1 UNK -0.0262 11 C8 1.9793 0.9195 0.2975 C.ar 1 UNK -0.0262 12 C9 -5.1443 1.2400 -1.8294 C.3 1 UNK -0.0431 13 C10 1.3296 -1.8831 -0.5606 C.ar 1 UNK 0.0165 14 C11 2.8912 0.3882 -0.6294 C.ar 1 UNK 0.0165 15 C12 -0.3849 -1.9019 1.1481 C.ar 1 UNK -0.0569 16 C13 2.3434 2.0645 1.0284 C.ar 1 UNK -0.0569 17 C14 1.1999 -3.2744 -0.6797 C.ar 1 UNK -0.0477 18 C15 4.1397 1.0013 -0.8096 C.ar 1 UNK -0.0477 19 C16 -0.5028 -3.2860 1.0276 C.ar 1 UNK -0.0614 20 C17 3.5893 2.6640 0.8477 C.ar 1 UNK -0.0614 21 C18 0.2894 -3.9718 0.1134 C.ar 1 UNK -0.0607 22 C19 4.4868 2.1327 -0.0719 C.ar 1 UNK -0.0607 23 H -4.2400 -0.3197 -0.8870 H 1 UNK 0.2031 24 H1 -1.8667 -0.5403 -0.2391 H 1 UNK 0.0353 25 H2 -0.3693 2.0578 -0.2998 H 1 UNK 0.0279 26 H3 -0.1787 0.7315 -1.4402 H 1 UNK 0.0279 27 H4 -2.1133 1.9264 1.4589 H 1 UNK 0.0272 28 H5 -1.6081 0.3289 1.9801 H 1 UNK 0.0272 29 H6 -2.7900 2.1991 -1.0689 H 1 UNK 0.0817 30 H7 -2.5822 0.7987 -2.1142 H 1 UNK 0.0817 31 H8 0.3427 0.5325 1.5224 H 1 UNK 0.0398 32 H9 -3.9744 0.8560 2.5348 H 1 UNK 0.0317 33 H10 -3.7726 -0.5711 1.5232 H 1 UNK 0.0317 34 H11 -5.6180 0.7566 0.6973 H 1 UNK 0.0814 35 H12 -4.5677 2.1635 0.5875 H 1 UNK 0.0814 36 H13 -5.1273 2.3091 -1.7881 H 1 UNK 0.0777 37 H14 -6.1335 0.8907 -1.6188 H 1 UNK 0.0777 38 H15 -4.8521 0.9161 -2.8064 H 1 UNK 0.0777 39 H16 -0.9794 -1.3975 1.8242 H 1 UNK 0.0621 40 H17 1.6791 2.4667 1.7081 H 1 UNK 0.0621 41 H18 1.7832 -3.7863 -1.3600 H 1 UNK 0.0629 42 H19 4.8070 0.6119 -1.4938 H 1 UNK 0.0629 43 H20 -1.1768 -3.8005 1.6158 H 1 UNK 0.0618 44 H21 3.8448 3.5005 1.3955 H 1 UNK 0.0618 45 H22 0.2035 -4.9961 0.0220 H 1 UNK 0.0618 46 H23 5.4090 2.5753 -0.2084 H 1 UNK 0.0618 @BOND 1 1 13 1 2 1 14 1 3 2 6 1 4 2 9 1 5 2 12 1 6 3 4 1 7 3 5 1 8 3 6 1 9 4 7 1 10 5 8 1 11 7 10 1 12 7 11 1 13 8 9 1 14 10 13 ar 15 10 15 ar 16 11 14 ar 17 11 16 ar 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 20 ar 22 17 21 ar 23 18 22 ar 24 19 21 ar 25 20 22 ar 26 2 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 5 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 12 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 22 46 1 @MOLECULE FDBD00226 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.1023 3.8582 0.7111 Cl 1 UNK -0.0835 2 O 5.7020 0.5466 0.1381 O.3 1 UNK -0.3688 3 O1 9.0535 -0.6711 -0.2041 O.co2 1 UNK -0.5474 4 O2 8.2259 1.0655 1.0153 O.co2 1 UNK -0.5474 5 N -0.7164 -0.0114 -0.1012 N.4 1 UNK 0.2514 6 N1 2.0573 0.7615 -0.3614 N.4 1 UNK 0.2443 7 C -0.3377 1.3632 -0.4505 C.3 1 UNK 0.0104 8 C1 0.2971 -0.9592 -0.5805 C.3 1 UNK 0.0104 9 C2 1.0433 1.7092 0.1171 C.3 1 UNK 0.0096 10 C3 1.6785 -0.6137 -0.0141 C.3 1 UNK 0.0096 11 C4 -2.0329 -0.3409 -0.6435 C.3 1 UNK 0.0313 12 C5 3.3732 1.0908 0.1829 C.3 1 UNK -0.0075 13 C6 -3.0639 0.7240 -0.2996 C.ar 1 UNK 0.0049 14 C7 -2.5004 -1.7336 -0.2471 C.ar 1 UNK 0.0048 15 C8 4.4401 0.1806 -0.4046 C.3 1 UNK 0.0880 16 C9 -3.7880 0.5994 0.8685 C.ar 1 UNK -0.0515 17 C10 -3.2448 1.7824 -1.1667 C.ar 1 UNK -0.0515 18 C11 -3.3313 -2.4274 -1.1032 C.ar 1 UNK -0.0529 19 C12 -2.0792 -2.2617 0.9564 C.ar 1 UNK -0.0529 20 C13 -4.7338 1.5751 1.1832 C.ar 1 UNK -0.0429 21 C14 -4.1906 2.7583 -0.8520 C.ar 1 UNK -0.0429 22 C15 -3.7597 -3.7043 -0.7401 C.ar 1 UNK -0.0613 23 C16 -2.5077 -3.5386 1.3194 C.ar 1 UNK -0.0613 24 C17 -4.9351 2.6546 0.3231 C.ar 1 UNK 0.0410 25 C18 -3.3479 -4.2598 0.4711 C.ar 1 UNK -0.0617 26 C19 6.7433 -0.2839 -0.3575 C.3 1 UNK 0.0871 27 C20 8.0575 0.1362 0.2400 C.2 1 UNK 0.0673 28 H -0.7680 -0.0824 0.9150 H 1 UNK 0.2048 29 H1 2.1099 0.8331 -1.3775 H 1 UNK 0.2038 30 H2 -1.0621 2.0397 -0.0473 H 1 UNK 0.0868 31 H3 -0.3010 1.4481 -1.5165 H 1 UNK 0.0868 32 H4 0.3365 -0.9197 -1.6490 H 1 UNK 0.0868 33 H5 0.0288 -1.9419 -0.2531 H 1 UNK 0.0868 34 H6 1.3125 2.6971 -0.1935 H 1 UNK 0.0868 35 H7 0.9987 1.6529 1.1847 H 1 UNK 0.0868 36 H8 1.6552 -0.7124 1.0511 H 1 UNK 0.0868 37 H9 2.3985 -1.2837 -0.4355 H 1 UNK 0.0868 38 H10 -1.9286 -0.3534 -1.7083 H 1 UNK 0.0958 39 H11 3.3542 0.9694 1.2458 H 1 UNK 0.0837 40 H12 3.6070 2.1037 -0.0706 H 1 UNK 0.0837 41 H13 4.2224 -0.8369 -0.1550 H 1 UNK 0.0613 42 H14 4.4586 0.2814 -1.4697 H 1 UNK 0.0613 43 H15 -3.6323 -0.2026 1.4990 H 1 UNK 0.0623 44 H16 -2.6894 1.8507 -2.0338 H 1 UNK 0.0623 45 H17 -3.6308 -2.0083 -1.9975 H 1 UNK 0.0622 46 H18 -1.4574 -1.7208 1.5776 H 1 UNK 0.0622 47 H19 -5.2847 1.4983 2.0525 H 1 UNK 0.0632 48 H20 -4.3395 3.5569 -1.4885 H 1 UNK 0.0632 49 H21 -4.3813 -4.2379 -1.3677 H 1 UNK 0.0618 50 H22 -2.2031 -3.9497 2.2156 H 1 UNK 0.0618 51 H23 -3.6648 -5.2045 0.7397 H 1 UNK 0.0618 52 H24 6.7925 -0.1945 -1.4226 H 1 UNK 0.0622 53 H25 6.5423 -1.3002 -0.0900 H 1 UNK 0.0622 @BOND 1 1 24 1 2 2 15 1 3 2 26 1 4 3 27 ar 5 4 27 ar 6 5 7 1 7 5 8 1 8 5 11 1 9 6 9 1 10 6 10 1 11 6 12 1 12 7 9 1 13 8 10 1 14 11 13 1 15 11 14 1 16 12 15 1 17 13 16 ar 18 13 17 ar 19 14 18 ar 20 14 19 ar 21 16 20 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 24 ar 27 22 25 ar 28 23 25 ar 29 26 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 25 51 1 54 26 52 1 55 26 53 1 @MOLECULE FDBD00227 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0843 0.8725 -2.0766 S.3 1 UNK -0.1111 2 O -1.2423 1.3982 1.7564 O.3 1 UNK -0.4506 3 O1 -0.0620 -0.9584 1.6291 O.2 1 UNK -0.2711 4 O2 -5.9447 -1.3799 -0.9650 O.3 1 UNK -0.4951 5 O3 0.4519 1.3760 3.3269 O.2 1 UNK -0.2511 6 N 1.7616 -0.1508 0.4361 N.am 1 UNK -0.2622 7 N1 3.9701 -3.1589 0.1749 N.4 1 UNK 0.2320 8 C -0.9826 1.3472 -0.6617 C.3 1 UNK 0.0805 9 C1 -0.2912 1.2407 0.7067 C.3 1 UNK 0.1947 10 C2 0.4551 -0.0697 0.9451 C.2 1 UNK 0.2623 11 C3 2.6071 -1.2569 0.8853 C.3 1 UNK 0.0600 12 C4 2.3644 0.8365 -0.4148 C.ar 1 UNK 0.0500 13 C5 -2.3160 0.6143 -0.7436 C.ar 1 UNK -0.0299 14 C6 1.6821 1.4295 -1.4980 C.ar 1 UNK 0.0300 15 C7 3.1078 -2.0810 -0.2918 C.3 1 UNK -0.0158 16 C8 3.7002 1.2148 -0.1793 C.ar 1 UNK -0.0392 17 C9 2.3287 2.3981 -2.2849 C.ar 1 UNK -0.0465 18 C10 -2.3564 -0.7697 -0.5931 C.ar 1 UNK -0.0539 19 C11 -3.4887 1.3314 -0.9677 C.ar 1 UNK -0.0539 20 C12 4.3276 2.1847 -0.9629 C.ar 1 UNK -0.0599 21 C13 3.6393 2.7820 -2.0106 C.ar 1 UNK -0.0606 22 C14 -3.5770 -1.4408 -0.6673 C.ar 1 UNK -0.0197 23 C15 -4.7094 0.6602 -1.0417 C.ar 1 UNK -0.0197 24 C16 3.2482 -4.0338 1.1010 C.3 1 UNK -0.0433 25 C17 4.4864 -3.9333 -0.9556 C.3 1 UNK -0.0433 26 C18 -4.7534 -0.7258 -0.8915 C.ar 1 UNK 0.1201 27 C19 -0.7319 1.4515 3.0266 C.2 1 UNK 0.3047 28 C20 -1.8409 1.6185 4.0206 C.3 1 UNK 0.0333 29 C21 -5.9185 -2.7973 -0.8026 C.3 1 UNK 0.0788 30 H 4.7586 -2.7426 0.6702 H 1 UNK 0.2028 31 H1 -1.1850 2.3945 -0.7463 H 1 UNK 0.0506 32 H2 0.4359 2.0257 0.7041 H 1 UNK 0.0848 33 H3 2.0392 -1.8880 1.5365 H 1 UNK 0.0521 34 H4 3.4535 -0.8495 1.3977 H 1 UNK 0.0521 35 H5 2.2709 -2.4986 -0.8116 H 1 UNK 0.0830 36 H6 3.6676 -1.4469 -0.9471 H 1 UNK 0.0830 37 H7 4.2255 0.7663 0.5875 H 1 UNK 0.0636 38 H8 1.8261 2.8303 -3.0759 H 1 UNK 0.0629 39 H9 -1.4853 -1.2975 -0.4271 H 1 UNK 0.0622 40 H10 -3.4547 2.3568 -1.0787 H 1 UNK 0.0622 41 H11 5.3027 2.4578 -0.7637 H 1 UNK 0.0618 42 H12 4.0971 3.5077 -2.5840 H 1 UNK 0.0618 43 H13 -3.6096 -2.4663 -0.5563 H 1 UNK 0.0654 44 H14 -5.5799 1.1891 -1.2076 H 1 UNK 0.0654 45 H15 2.4166 -4.4791 0.5960 H 1 UNK 0.0777 46 H16 2.8951 -3.4597 1.9320 H 1 UNK 0.0777 47 H17 3.9054 -4.8019 1.4516 H 1 UNK 0.0777 48 H18 3.6702 -4.3772 -1.4863 H 1 UNK 0.0777 49 H19 5.1369 -4.7020 -0.5939 H 1 UNK 0.0777 50 H20 5.0294 -3.2865 -1.6127 H 1 UNK 0.0777 51 H21 -2.7782 1.6574 3.5060 H 1 UNK 0.0342 52 H22 -1.6961 2.5269 4.5672 H 1 UNK 0.0342 53 H23 -1.8401 0.7905 4.6983 H 1 UNK 0.0342 54 H24 -6.9131 -3.1838 -0.8819 H 1 UNK 0.0660 55 H25 -5.5177 -3.0387 0.1597 H 1 UNK 0.0660 56 H26 -5.3051 -3.2322 -1.5638 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 14 1 3 2 9 1 4 2 27 1 5 3 10 2 6 4 26 1 7 4 29 1 8 5 27 2 9 6 10 am 10 6 11 1 11 6 12 1 12 7 15 1 13 7 24 1 14 7 25 1 15 8 9 1 16 8 13 1 17 9 10 1 18 11 15 1 19 12 14 ar 20 12 16 ar 21 13 18 ar 22 13 19 ar 23 14 17 ar 24 16 20 ar 25 17 21 ar 26 18 22 ar 27 19 23 ar 28 20 21 ar 29 22 26 ar 30 23 26 ar 31 27 28 1 32 7 30 1 33 8 31 1 34 9 32 1 35 11 33 1 36 11 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 29 56 1 @MOLECULE FDBD00228 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.6930 -1.5511 0.0999 N.4 1 UNK 0.2248 2 C -0.1033 -0.3919 0.7081 C.3 1 UNK 0.0105 3 C1 0.9083 -1.2778 -0.0324 C.3 1 UNK -0.0373 4 C2 0.1512 1.0911 0.4848 C.ar 1 UNK -0.0328 5 C3 -1.5424 -0.8081 0.4439 C.ar 1 UNK -0.0328 6 C4 2.3332 -0.9641 0.4070 C.3 1 UNK -0.0117 7 C5 -0.1203 1.7450 -0.7330 C.ar 1 UNK -0.0213 8 C6 -2.1969 -0.5834 -0.7831 C.ar 1 UNK -0.0213 9 C7 3.3310 -1.8715 -0.3106 C.3 1 UNK -0.0339 10 C8 0.7070 1.8360 1.5446 C.ar 1 UNK -0.0574 11 C9 -2.2415 -1.4700 1.4733 C.ar 1 UNK -0.0574 12 C10 -0.6748 1.0724 -1.9160 C.2 1 UNK -0.0537 13 C11 -1.5668 0.0720 -1.9377 C.2 1 UNK -0.0537 14 C12 0.1907 3.1108 -0.8644 C.ar 1 UNK -0.0543 15 C13 -3.5155 -1.0438 -0.9538 C.ar 1 UNK -0.0543 16 C14 0.9950 3.1927 1.4032 C.ar 1 UNK -0.0614 17 C15 -3.5534 -1.9064 1.2934 C.ar 1 UNK -0.0614 18 C16 0.7386 3.8302 0.1967 C.ar 1 UNK -0.0612 19 C17 -4.1900 -1.6953 0.0779 C.ar 1 UNK -0.0612 20 C18 5.6570 -2.3869 -0.6018 C.3 1 UNK -0.0449 21 H 4.7846 -1.7064 1.1038 H 1 UNK 0.2011 22 H1 4.8811 -0.5748 -0.1280 H 1 UNK 0.2011 23 H2 0.0527 -0.5537 1.7542 H 1 UNK 0.0398 24 H3 0.8205 -1.1048 -1.0847 H 1 UNK 0.0276 25 H4 0.6980 -2.3013 0.1980 H 1 UNK 0.0276 26 H5 2.4167 -1.1158 1.4629 H 1 UNK 0.0317 27 H6 2.5536 0.0534 0.1598 H 1 UNK 0.0317 28 H7 3.1195 -2.8915 -0.0662 H 1 UNK 0.0814 29 H8 3.2413 -1.7211 -1.3662 H 1 UNK 0.0814 30 H9 0.9046 1.3679 2.4428 H 1 UNK 0.0621 31 H10 -1.7731 -1.6349 2.3780 H 1 UNK 0.0621 32 H11 -0.3400 1.4078 -2.8328 H 1 UNK 0.0624 33 H12 -1.8417 -0.2769 -2.8692 H 1 UNK 0.0624 34 H13 0.0102 3.5882 -1.7614 H 1 UNK 0.0624 35 H14 -3.9913 -0.8968 -1.8577 H 1 UNK 0.0624 36 H15 1.3975 3.7215 2.1928 H 1 UNK 0.0618 37 H16 -4.0497 -2.3848 2.0614 H 1 UNK 0.0618 38 H17 0.9530 4.8336 0.0857 H 1 UNK 0.0618 39 H18 -5.1597 -2.0197 -0.0616 H 1 UNK 0.0618 40 H19 5.4715 -3.4153 -0.3718 H 1 UNK 0.0777 41 H20 6.6475 -2.1253 -0.2928 H 1 UNK 0.0777 42 H21 5.5604 -2.2342 -1.6564 H 1 UNK 0.0777 @BOND 1 1 9 1 2 1 20 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 4 7 ar 8 4 10 ar 9 5 8 ar 10 5 11 ar 11 6 9 1 12 7 12 1 13 7 14 ar 14 8 13 1 15 8 15 ar 16 10 16 ar 17 11 17 ar 18 12 13 2 19 14 18 ar 20 15 19 ar 21 16 18 ar 22 17 19 ar 23 1 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 3 25 1 28 6 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @MOLECULE FDBD00229 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0148 1.6696 0.8112 O.2 1 UNK -0.2702 2 O1 -2.9484 -0.2200 -1.5425 O.co2 1 UNK -0.5482 3 O2 -4.9230 -0.1561 -0.4268 O.co2 1 UNK -0.5482 4 N -1.4812 -0.5907 0.5870 N.am 1 UNK -0.3061 5 N1 4.8299 -0.4894 -0.5444 N.pl3 1 UNK -0.3580 6 C 0.7829 0.2540 0.2982 C.ar 1 UNK 0.0368 7 C1 -0.6184 0.5115 0.5909 C.2 1 UNK 0.2444 8 C2 1.5741 1.2569 -0.2618 C.ar 1 UNK -0.0479 9 C3 1.3355 -0.9957 0.5784 C.ar 1 UNK -0.0479 10 C4 3.4709 -0.2396 -0.2617 C.ar 1 UNK 0.0246 11 C5 2.9181 1.0101 -0.5418 C.ar 1 UNK -0.0403 12 C6 2.6796 -1.2425 0.2984 C.ar 1 UNK -0.0403 13 C7 -2.9016 -0.4942 0.8357 C.3 1 UNK 0.0515 14 C8 -3.7037 -0.2738 -0.4209 C.2 1 UNK 0.0588 15 H -1.0998 -1.4799 0.4050 H 1 UNK 0.1494 16 H1 5.3886 0.2183 -0.9397 H 1 UNK 0.1423 17 H2 5.2198 -1.3714 -0.3464 H 1 UNK 0.1423 18 H3 1.1652 2.1815 -0.4690 H 1 UNK 0.0626 19 H4 0.7500 -1.7377 0.9928 H 1 UNK 0.0626 20 H5 3.5035 1.7521 -0.9562 H 1 UNK 0.0636 21 H6 3.0885 -2.1671 0.5056 H 1 UNK 0.0636 22 H7 -3.0768 0.3256 1.5007 H 1 UNK 0.0523 23 H8 -3.2173 -1.4249 1.2589 H 1 UNK 0.0523 @BOND 1 1 7 2 2 2 14 ar 3 3 14 ar 4 4 7 am 5 4 13 1 6 5 10 1 7 6 7 1 8 6 8 ar 9 6 9 ar 10 8 11 ar 11 9 12 ar 12 10 11 ar 13 10 12 ar 14 13 14 1 15 4 15 1 16 5 16 1 17 5 17 1 18 8 18 1 19 9 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBD00230 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5200 2.2865 -1.1269 O.3 1 UNK -0.3674 2 O1 4.6676 -0.2061 -0.5176 O.2 1 UNK -0.2730 3 O2 -5.1607 1.6441 -0.1105 O.3 1 UNK -0.4914 4 O3 -2.8481 3.0592 0.4984 O.3 1 UNK -0.4914 5 N 3.6848 0.0602 1.5770 N.am 1 UNK -0.3131 6 N1 1.0142 -2.8661 -0.2105 N.pl3 1 UNK -0.3026 7 N2 -0.2563 -0.9076 0.0240 N.ar 1 UNK -0.2141 8 N3 -1.2994 -3.0016 -0.5535 N.ar 1 UNK -0.1992 9 N4 -3.6236 -3.1311 -0.8962 N.pl3 1 UNK -0.3425 10 C 3.9668 1.9723 0.1541 C.3 1 UNK 0.1343 11 C1 2.5026 2.3678 0.1265 C.3 1 UNK -0.0159 12 C2 2.1698 2.2883 -1.3442 C.3 1 UNK -0.0266 13 C3 3.4633 2.7397 -1.9837 C.3 1 UNK 0.0487 14 C4 4.1593 0.5009 0.3485 C.2 1 UNK 0.2419 15 C5 3.7311 -1.3133 1.9973 C.3 1 UNK 0.0131 16 C6 2.4782 -2.0913 1.5996 C.3 1 UNK -0.0215 17 C7 2.2102 -2.1080 0.0951 C.3 1 UNK 0.0160 18 C8 -0.2449 -2.2281 -0.2490 C.ar 1 UNK 0.2198 19 C9 1.1260 -4.2831 -0.4899 C.3 1 UNK 0.0034 20 C10 -2.6287 -0.9967 -0.3164 C.ar 1 UNK 0.0437 21 C11 -1.4520 -0.2935 -0.0103 C.ar 1 UNK 0.0816 22 C12 -2.4804 -2.3556 -0.5794 C.ar 1 UNK 0.1291 23 C13 -3.8734 -0.3441 -0.3495 C.ar 1 UNK -0.0038 24 C14 -1.5603 1.0688 0.2586 C.ar 1 UNK 0.0099 25 C15 -3.9523 1.0180 -0.0766 C.ar 1 UNK 0.1623 26 C16 -2.7944 1.7249 0.2277 C.ar 1 UNK 0.1635 27 C17 -5.9043 1.6861 1.1064 C.3 1 UNK 0.0790 28 C18 -1.6152 3.7091 0.8010 C.3 1 UNK 0.0790 29 H 3.2964 0.7234 2.1922 H 1 UNK 0.1488 30 H1 -3.5294 -4.0930 -1.0838 H 1 UNK 0.1437 31 H2 -4.5119 -2.7079 -0.9286 H 1 UNK 0.1437 32 H3 4.4322 2.4924 0.9651 H 1 UNK 0.0693 33 H4 2.3631 3.3602 0.5014 H 1 UNK 0.0296 34 H5 1.8817 1.7472 0.7383 H 1 UNK 0.0296 35 H6 1.3622 2.9434 -1.5961 H 1 UNK 0.0288 36 H7 1.8467 1.3189 -1.6617 H 1 UNK 0.0288 37 H8 3.5652 2.3072 -2.9571 H 1 UNK 0.0560 38 H9 3.4877 3.8032 -2.0994 H 1 UNK 0.0560 39 H10 3.8292 -1.3427 3.0624 H 1 UNK 0.0462 40 H11 4.5662 -1.7731 1.5115 H 1 UNK 0.0462 41 H12 1.6362 -1.6455 2.0867 H 1 UNK 0.0295 42 H13 2.6358 -3.1067 1.8979 H 1 UNK 0.0295 43 H14 2.0848 -1.1027 -0.2492 H 1 UNK 0.0465 44 H15 3.0416 -2.5708 -0.3943 H 1 UNK 0.0465 45 H16 2.1505 -4.5821 -0.4128 H 1 UNK 0.0429 46 H17 0.7703 -4.4807 -1.4795 H 1 UNK 0.0429 47 H18 0.5398 -4.8332 0.2163 H 1 UNK 0.0429 48 H19 -4.7286 -0.8753 -0.5762 H 1 UNK 0.0663 49 H20 -0.7094 1.6066 0.4860 H 1 UNK 0.0677 50 H21 -6.8271 2.2024 0.9428 H 1 UNK 0.0660 51 H22 -5.3362 2.1992 1.8540 H 1 UNK 0.0660 52 H23 -6.1073 0.6882 1.4350 H 1 UNK 0.0660 53 H24 -1.7963 4.7461 0.9925 H 1 UNK 0.0660 54 H25 -0.9472 3.6110 -0.0291 H 1 UNK 0.0660 55 H26 -1.1771 3.2577 1.6666 H 1 UNK 0.0660 @BOND 1 1 10 1 2 1 13 1 3 2 14 2 4 3 25 1 5 3 27 1 6 4 26 1 7 4 28 1 8 5 14 am 9 5 15 1 10 6 17 1 11 6 18 1 12 6 19 1 13 7 18 ar 14 7 21 ar 15 8 18 ar 16 8 22 ar 17 9 22 1 18 10 11 1 19 10 14 1 20 11 12 1 21 12 13 1 22 15 16 1 23 16 17 1 24 20 21 ar 25 20 22 ar 26 20 23 ar 27 21 24 ar 28 23 25 ar 29 24 26 ar 30 25 26 ar 31 5 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 19 45 1 48 19 46 1 49 19 47 1 50 23 48 1 51 24 49 1 52 27 50 1 53 27 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 28 55 1 @MOLECULE FDBD00231 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1474 1.3792 0.0046 O.3 1 UNK -0.4345 2 O1 -0.7756 -2.0562 0.0134 O.2 1 UNK -0.2707 3 O2 2.1297 1.4912 0.0095 O.2 1 UNK -0.2258 4 N 0.9918 -0.5320 -0.0061 N.am 1 UNK -0.2073 5 C -1.1440 0.3423 -0.0026 C.3 1 UNK 0.1851 6 C1 -0.3199 -0.9221 0.0035 C.2 1 UNK 0.2675 7 C2 -1.9722 0.4549 -1.2734 C.3 1 UNK -0.0163 8 C3 -1.9896 0.4544 1.2568 C.3 1 UNK -0.0163 9 C4 1.1032 0.8253 0.0034 C.2 1 UNK 0.4101 10 C5 2.1242 -1.4370 -0.0092 C.3 1 UNK 0.0142 11 H -1.3310 0.3698 -2.1257 H 1 UNK 0.0273 12 H1 -2.4679 1.4030 -1.2932 H 1 UNK 0.0273 13 H2 -2.7004 -0.3288 -1.2952 H 1 UNK 0.0273 14 H3 -1.3601 0.3689 2.1178 H 1 UNK 0.0273 15 H4 -2.7180 -0.3293 1.2683 H 1 UNK 0.0273 16 H5 -2.4855 1.4024 1.2702 H 1 UNK 0.0273 17 H6 1.7730 -2.4477 -0.0170 H 1 UNK 0.0434 18 H7 2.7154 -1.2716 0.8672 H 1 UNK 0.0434 19 H8 2.7201 -1.2597 -0.8801 H 1 UNK 0.0434 @BOND 1 1 5 1 2 1 9 1 3 2 6 2 4 3 9 2 5 4 6 am 6 4 9 am 7 4 10 1 8 5 6 1 9 5 7 1 10 5 8 1 11 7 11 1 12 7 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBD00232 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.6377 1.9596 -0.3568 F 1 UNK -0.1659 2 F1 -5.1007 -0.1348 -0.6784 F 1 UNK -0.1659 3 F2 -4.6711 0.5853 1.3281 F 1 UNK -0.1659 4 O 1.2311 1.7292 1.5860 O.2 1 UNK -0.2962 5 O1 4.0262 -1.6753 0.1240 O.2 1 UNK -0.2962 6 O2 1.7087 -0.8457 -1.7852 O.2 1 UNK -0.2908 7 O3 -1.2598 -3.2483 0.8333 O.2 1 UNK -0.3961 8 O4 0.7553 -2.6444 0.2057 O.2 1 UNK -0.1300 9 N -0.4636 -2.4002 0.3663 N.4 1 UNK 0.0067 10 C 2.2617 -0.0746 0.3905 C.3 1 UNK 0.1381 11 C1 4.5019 1.8394 0.2096 C.3 1 UNK -0.0396 12 C2 3.0808 2.3785 0.2188 C.3 1 UNK 0.0074 13 C3 4.5861 0.5408 -0.5753 C.3 1 UNK 0.0074 14 C4 2.1417 1.3698 0.8378 C.2 1 UNK 0.1510 15 C5 3.6738 -0.4981 0.0340 C.2 1 UNK 0.1510 16 C6 1.3074 -0.3865 -0.7184 C.2 1 UNK 0.1827 17 C7 -0.1471 -0.1335 -0.5153 C.ar 1 UNK 0.0486 18 C8 -0.9605 -1.1168 0.0057 C.ar 1 UNK 0.1326 19 C9 -0.6271 1.1114 -0.8669 C.ar 1 UNK -0.0485 20 C10 -2.8284 0.4062 -0.1638 C.ar 1 UNK 0.0570 21 C11 -2.3170 -0.8442 0.1835 C.ar 1 UNK -0.0193 22 C12 -1.9834 1.3840 -0.6890 C.ar 1 UNK -0.0493 23 C13 -4.2783 0.6983 0.0257 C.3 1 UNK 0.4175 24 H -0.9495 -4.0985 1.0760 H 1 UNK 0.3292 25 H1 1.9930 -0.6580 1.2463 H 1 UNK 0.0537 26 H2 4.8149 1.6604 1.2170 H 1 UNK 0.0273 27 H3 5.1379 2.5621 -0.2574 H 1 UNK 0.0273 28 H4 2.7723 2.5778 -0.7862 H 1 UNK 0.0342 29 H5 3.0538 3.2792 0.7958 H 1 UNK 0.0342 30 H6 5.5936 0.1811 -0.5562 H 1 UNK 0.0342 31 H7 4.2820 0.7231 -1.5849 H 1 UNK 0.0342 32 H8 0.0062 1.8281 -1.2546 H 1 UNK 0.0625 33 H9 -2.9421 -1.5676 0.5720 H 1 UNK 0.0646 34 H10 -2.3618 2.3091 -0.9459 H 1 UNK 0.0623 @BOND 1 1 23 1 2 2 23 1 3 3 23 1 4 4 14 2 5 5 15 2 6 6 16 2 7 7 9 1 8 8 9 2 9 9 18 1 10 10 14 1 11 10 15 1 12 10 16 1 13 11 12 1 14 11 13 1 15 12 14 1 16 13 15 1 17 16 17 1 18 17 18 ar 19 17 19 ar 20 18 21 ar 21 19 22 ar 22 20 21 ar 23 20 22 ar 24 20 23 1 25 7 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 19 32 1 34 21 33 1 35 22 34 1 @MOLECULE FDBD00233 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0754 -4.4844 0.9755 Cl 1 UNK -0.0835 2 O -0.6431 2.9072 0.7473 O.2 1 UNK -0.2744 3 O1 2.9585 2.9475 -0.2587 O.2 1 UNK -0.2747 4 N -0.4181 0.6075 0.3481 N.am 1 UNK -0.2381 5 N1 2.4836 0.6940 -0.6072 N.am 1 UNK -0.2724 6 C 0.4496 -0.5457 0.2487 C.ar 1 UNK 0.0640 7 C1 1.7872 -0.5066 -0.2250 C.ar 1 UNK 0.0579 8 C2 1.4412 1.9205 1.2398 C.3 1 UNK 0.1017 9 C3 0.0192 1.8674 0.7700 C.2 1 UNK 0.2330 10 C4 2.3595 1.9162 0.0544 C.2 1 UNK 0.2284 11 C5 -1.8015 0.4293 -0.0317 C.ar 1 UNK 0.0414 12 C6 -0.0883 -1.8016 0.6307 C.ar 1 UNK -0.0198 13 C7 2.4806 -1.7328 -0.3669 C.ar 1 UNK -0.0371 14 C8 3.4738 0.6070 -1.6815 C.3 1 UNK 0.0084 15 C9 0.6299 -2.9882 0.5037 C.ar 1 UNK 0.0429 16 C10 1.9133 -2.9547 -0.0083 C.ar 1 UNK -0.0415 17 C11 -2.1327 -0.5080 -1.0031 C.ar 1 UNK -0.0399 18 C12 -2.7862 1.1965 0.5794 C.ar 1 UNK -0.0399 19 C13 -3.4678 -0.6804 -1.3688 C.ar 1 UNK -0.0600 20 C14 -4.1212 1.0240 0.2140 C.ar 1 UNK -0.0600 21 C15 -4.4620 0.0855 -0.7602 C.ar 1 UNK -0.0616 22 H 1.6463 1.0680 1.8530 H 1 UNK 0.0454 23 H1 1.5961 2.8139 1.8079 H 1 UNK 0.0454 24 H2 -1.0450 -1.8373 1.0161 H 1 UNK 0.0651 25 H3 3.4392 -1.7217 -0.7490 H 1 UNK 0.0637 26 H4 3.4623 -0.3785 -2.0982 H 1 UNK 0.0433 27 H5 4.4465 0.8165 -1.2879 H 1 UNK 0.0433 28 H6 3.2365 1.3194 -2.4438 H 1 UNK 0.0433 29 H7 2.4486 -3.8293 -0.1245 H 1 UNK 0.0633 30 H8 -1.3949 -1.0734 -1.4514 H 1 UNK 0.0636 31 H9 -2.5310 1.8901 1.2997 H 1 UNK 0.0636 32 H10 -3.7199 -1.3746 -2.0896 H 1 UNK 0.0618 33 H11 -4.8568 1.5907 0.6643 H 1 UNK 0.0618 34 H12 -5.4497 -0.0421 -1.0306 H 1 UNK 0.0618 @BOND 1 1 15 1 2 2 9 2 3 3 10 2 4 4 6 1 5 4 9 am 6 4 11 1 7 5 7 1 8 5 10 am 9 5 14 1 10 6 7 ar 11 6 12 ar 12 7 13 ar 13 8 9 1 14 8 10 1 15 11 17 ar 16 11 18 ar 17 12 15 ar 18 13 16 ar 19 15 16 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 8 22 1 25 8 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 21 34 1 @MOLECULE FDBD00234 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C 15.5526 -10.1903 -0.2979 C.3 1 UNK 0.0192 2 N 16.7650 -9.4951 0.1656 N.4 1 UNK 0.2711 3 C1 15.5424 -11.6441 0.2151 C.3 1 UNK 0.1280 4 N1 14.3504 -9.5026 0.2002 N.4 1 UNK 0.3354 5 C2 17.9680 -10.1440 -0.3838 C.3 1 UNK -0.0265 6 C3 16.7275 -8.0814 -0.2464 C.3 1 UNK -0.0265 7 C4 14.2385 -12.3263 -0.2417 C.3 1 UNK 0.1031 8 C5 13.1367 -10.1668 -0.3009 C.3 1 UNK 0.1099 9 C6 19.2307 -9.4894 0.2108 C.3 1 UNK -0.0121 10 C7 17.9330 -7.3314 0.3545 C.3 1 UNK -0.0121 11 N2 13.0704 -11.5485 0.2066 N.4 1 UNK 0.5528 12 N3 14.1848 -13.6849 0.3180 N.4 1 UNK 0.2597 13 N4 11.9605 -9.4083 0.1500 N.4 1 UNK 0.2956 14 C8 19.2396 -7.9870 -0.1347 C.3 1 UNK -0.0434 15 O 12.0016 -12.1105 -0.2194 O.3 1 UNK -0.2645 16 H 15.5526 -10.1864 -1.3679 H 1 UNK 0.1480 17 H1 16.7989 -9.5447 1.1838 H 1 UNK 0.2094 18 H2 15.5944 -11.6481 1.2838 H 1 UNK 0.0501 19 H3 16.3851 -12.1730 -0.1786 H 1 UNK 0.0501 20 H4 14.3602 -8.5341 -0.1195 H 1 UNK 0.2209 21 H5 14.3488 -9.5344 1.2197 H 1 UNK 0.2209 22 H6 17.9774 -10.0325 -1.4479 H 1 UNK 0.0816 23 H7 17.9559 -11.1836 -0.1308 H 1 UNK 0.0816 24 H8 15.8205 -7.6335 0.1023 H 1 UNK 0.0816 25 H9 16.7707 -8.0228 -1.3139 H 1 UNK 0.0816 26 H10 14.2202 -12.3772 -1.3103 H 1 UNK 0.1535 27 H11 13.1584 -10.1986 -1.3702 H 1 UNK 0.2227 28 H12 20.1017 -9.9554 -0.2003 H 1 UNK 0.0317 29 H13 19.2299 -9.6117 1.2738 H 1 UNK 0.0317 30 H14 17.8874 -7.3799 1.4224 H 1 UNK 0.0317 31 H15 17.9084 -6.3079 0.0434 H 1 UNK 0.0317 32 H16 14.2024 -13.6339 1.3366 H 1 UNK 0.2053 33 H17 14.9893 -14.2196 -0.0096 H 1 UNK 0.2053 34 H18 13.3255 -14.1436 0.0153 H 1 UNK 0.2053 35 H19 11.9441 -9.3807 1.1695 H 1 UNK 0.2119 36 H20 11.1126 -9.8609 -0.1916 H 1 UNK 0.2119 37 H21 12.0089 -8.4571 -0.2151 H 1 UNK 0.2119 38 H22 19.3223 -7.8667 -1.1947 H 1 UNK 0.0269 39 H23 20.0722 -7.5184 0.3472 H 1 UNK 0.0269 40 H24 11.9590 -13.0199 0.1153 H 1 UNK 0.2763 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 11 1 13 8 13 1 14 9 14 1 15 10 14 1 16 11 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 15 40 1 @MOLECULE FDBD00235 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0429 0.4312 -1.1653 O.3 1 UNK -0.4500 2 O1 -4.9996 -0.8734 1.1126 O.2 1 UNK -0.2934 3 O2 6.7520 0.4726 -1.1939 O.2 1 UNK -0.2927 4 O3 -5.1842 1.2118 -0.7883 O.2 1 UNK -0.2511 5 C -1.5662 -0.6271 0.4820 C.3 1 UNK 0.0182 6 C1 -0.7674 0.6916 0.6551 C.3 1 UNK -0.0249 7 C2 0.6938 0.4441 1.0546 C.3 1 UNK -0.0155 8 C3 1.3694 -0.3792 -0.0898 C.3 1 UNK -0.0251 9 C4 -2.9682 -0.0395 0.1769 C.3 1 UNK 0.1759 10 C5 -0.9029 -1.4399 -0.6440 C.3 1 UNK -0.0430 11 C6 -1.6599 1.5215 1.5754 C.3 1 UNK -0.0450 12 C7 0.5941 -1.6892 -0.3727 C.3 1 UNK -0.0482 13 C8 2.9132 -0.5472 0.1501 C.3 1 UNK -0.0032 14 C9 -3.0965 1.1564 1.1468 C.3 1 UNK -0.0049 15 C10 -1.6193 -1.4929 1.7727 C.3 1 UNK -0.0552 16 C11 1.4654 1.7090 1.3204 C.2 1 UNK -0.0801 17 C12 3.5412 0.8464 0.3069 C.2 1 UNK -0.0382 18 C13 3.5551 -1.2532 -1.0742 C.3 1 UNK -0.0363 19 C14 -4.0857 -1.0315 0.3045 C.2 1 UNK 0.1741 20 C15 3.2053 -1.3738 1.4247 C.3 1 UNK -0.0553 21 C16 2.7470 1.8744 0.9653 C.2 1 UNK -0.0616 22 C17 5.0784 -1.2299 -1.0563 C.3 1 UNK 0.0107 23 C18 4.7642 1.1610 -0.1525 C.2 1 UNK -0.0155 24 C19 -4.0358 -2.2282 -0.6064 C.3 1 UNK -0.0020 25 C20 5.6140 0.1630 -0.8440 C.2 1 UNK 0.1564 26 C21 -4.2148 1.0403 -1.5149 C.2 1 UNK 0.3049 27 C22 -4.1498 1.4816 -2.9456 C.3 1 UNK 0.0333 28 H -0.5917 1.2495 -0.2409 H 1 UNK 0.0313 29 H1 0.7020 -0.0942 1.9793 H 1 UNK 0.0349 30 H2 1.3049 0.1752 -1.0027 H 1 UNK 0.0315 31 H3 -1.0022 -0.9013 -1.5632 H 1 UNK 0.0272 32 H4 -1.3916 -2.3903 -0.6970 H 1 UNK 0.0272 33 H5 -1.4777 2.5669 1.4379 H 1 UNK 0.0270 34 H6 -1.4789 1.3194 2.6104 H 1 UNK 0.0270 35 H7 0.6867 -2.3334 0.4766 H 1 UNK 0.0269 36 H8 1.0148 -2.1340 -1.2502 H 1 UNK 0.0269 37 H9 -3.6791 0.8802 2.0007 H 1 UNK 0.0308 38 H10 -3.5859 1.9855 0.6798 H 1 UNK 0.0308 39 H11 -2.0798 -0.9325 2.5594 H 1 UNK 0.0237 40 H12 -0.6253 -1.7632 2.0620 H 1 UNK 0.0237 41 H13 -2.1894 -2.3787 1.5848 H 1 UNK 0.0237 42 H14 0.9842 2.4863 1.7992 H 1 UNK 0.0575 43 H15 3.2188 -0.7624 -1.9635 H 1 UNK 0.0278 44 H16 3.2545 -2.2796 -1.0403 H 1 UNK 0.0278 45 H17 2.7646 -0.8909 2.2718 H 1 UNK 0.0238 46 H18 4.2632 -1.4482 1.5669 H 1 UNK 0.0238 47 H19 2.7901 -2.3541 1.3170 H 1 UNK 0.0238 48 H20 3.1962 2.7807 1.1698 H 1 UNK 0.0617 49 H21 5.4416 -1.6019 -1.9915 H 1 UNK 0.0345 50 H22 5.4111 -1.8418 -0.2440 H 1 UNK 0.0345 51 H23 5.1202 2.1206 -0.0206 H 1 UNK 0.0655 52 H24 -4.8825 -2.8549 -0.4186 H 1 UNK 0.0307 53 H25 -3.1368 -2.7788 -0.4230 H 1 UNK 0.0307 54 H26 -4.0526 -1.9018 -1.6253 H 1 UNK 0.0307 55 H27 -3.1992 1.2152 -3.3582 H 1 UNK 0.0342 56 H28 -4.2764 2.5428 -2.9976 H 1 UNK 0.0342 57 H29 -4.9274 1.0019 -3.5025 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 26 1 3 2 19 2 4 3 25 2 5 4 26 2 6 5 6 1 7 5 9 1 8 5 10 1 9 5 15 1 10 6 7 1 11 6 11 1 12 7 8 1 13 7 16 1 14 8 12 1 15 8 13 1 16 9 14 1 17 9 19 1 18 10 12 1 19 11 14 1 20 13 17 1 21 13 18 1 22 13 20 1 23 16 21 2 24 17 21 1 25 17 23 2 26 18 22 1 27 19 24 1 28 22 25 1 29 23 25 1 30 26 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 24 54 1 58 27 55 1 59 27 56 1 60 27 57 1 @MOLECULE FDBD00236 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.1376 3.0286 -0.0004 S.2 1 UNK -0.0279 2 N -0.6932 -1.4514 -0.0011 N.2 1 UNK -0.1376 3 N1 2.0508 0.6347 0.0006 N.2 1 UNK -0.2360 4 N2 1.7267 -1.5747 0.0000 N.2 1 UNK -0.1882 5 N3 -1.6595 0.7670 0.0004 N.am 1 UNK -0.2788 6 N4 -2.9771 -1.1717 0.0009 N.pl3 1 UNK -0.2898 7 C 0.6927 0.4572 -0.0003 C.2 1 UNK 0.2733 8 C1 0.5377 -0.9093 -0.0005 C.2 1 UNK 0.4189 9 C2 -0.4126 1.3780 -0.0001 C.2 1 UNK 0.1478 10 C3 -1.7532 -0.5469 -0.0001 C.2 1 UNK 0.3519 11 C4 2.6254 -0.6115 0.0006 C.2 1 UNK 0.2479 12 H -0.8362 -2.4255 -0.0022 H 1 UNK 0.4603 13 H1 2.5266 1.4966 0.0011 H 1 UNK 0.3110 14 H2 1.8786 -2.5474 -0.0001 H 1 UNK 0.3167 15 H3 -2.4758 1.3173 0.0011 H 1 UNK 0.1735 16 H4 -3.0279 -2.1549 0.0005 H 1 UNK 0.1493 17 H5 -3.8032 -0.6361 0.0020 H 1 UNK 0.1493 18 H6 3.6443 -0.7753 0.0010 H 1 UNK 0.1583 @BOND 1 1 9 2 2 2 8 2 3 2 10 1 4 3 7 2 5 3 11 1 6 4 8 1 7 4 11 2 8 5 9 1 9 5 10 2 10 6 10 1 11 7 8 1 12 7 9 1 13 2 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 11 18 1 @MOLECULE FDBD00237 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4860 0.4702 -1.4665 O.2 1 UNK -0.2750 2 O1 -6.0892 -0.2907 1.8259 O.3 1 UNK -0.3932 3 N 0.2253 -2.4600 -0.0025 N.4 1 UNK 0.2390 4 N1 5.6035 0.1905 0.2103 N.4 1 UNK 0.2296 5 N2 -3.5821 0.2779 0.5782 N.am 1 UNK -0.3096 6 C 1.3419 -1.5309 -0.3351 C.3 1 UNK 0.0014 7 C1 1.0214 -0.0448 0.0074 C.2 1 UNK -0.0216 8 C2 2.6667 -2.0468 0.3403 C.3 1 UNK 0.0025 9 C3 -1.3726 -0.6147 0.3447 C.3 1 UNK 0.0939 10 C4 -1.0672 -1.9016 -0.4257 C.3 1 UNK -0.0167 11 C5 3.7412 -1.0220 0.2594 C.3 1 UNK 0.0130 12 C6 2.1389 0.9249 -0.0326 C.3 1 UNK -0.0063 13 C7 3.4030 0.3365 0.0909 C.3 1 UNK 0.0165 14 C8 -0.2200 0.3415 0.3497 C.2 1 UNK -0.0625 15 C9 4.5669 1.0868 0.0650 C.3 1 UNK -0.0188 16 C10 0.4039 -3.7830 -0.6097 C.3 1 UNK -0.0425 17 C11 -2.5260 0.0946 -0.2977 C.2 1 UNK 0.2253 18 C12 5.1126 -1.0917 0.3315 C.3 1 UNK -0.0298 19 C13 2.0928 2.3160 -0.1850 C.3 1 UNK -0.0457 20 C14 4.5386 2.4740 -0.0850 C.3 1 UNK -0.0094 21 C15 3.2742 3.0711 -0.2093 C.3 1 UNK -0.0474 22 C16 -4.8047 0.9553 0.2115 C.3 1 UNK 0.0460 23 C17 -5.4960 0.2479 -0.9617 C.3 1 UNK -0.0352 24 C18 -5.7341 1.0274 1.4234 C.3 1 UNK 0.0625 25 C19 -6.7531 0.9716 -1.4274 C.3 1 UNK -0.0635 26 H -6.6789 -0.2462 2.5948 H 1 UNK 0.2095 27 H1 0.2341 -2.5709 1.0114 H 1 UNK 0.2037 28 H2 6.1381 0.4267 1.0462 H 1 UNK 0.2016 29 H3 6.2034 0.2401 -0.6132 H 1 UNK 0.2016 30 H4 -3.4961 -0.0700 1.4952 H 1 UNK 0.1491 31 H5 1.4797 -1.5338 -1.3962 H 1 UNK 0.0901 32 H6 2.9918 -2.9347 -0.1605 H 1 UNK 0.0328 33 H7 2.4665 -2.2496 1.3717 H 1 UNK 0.0328 34 H8 -1.5888 -0.9083 1.3507 H 1 UNK 0.0490 35 H9 -1.8394 -2.6175 -0.2357 H 1 UNK 0.0825 36 H10 -1.0219 -1.6770 -1.4709 H 1 UNK 0.0825 37 H11 3.5764 -2.0775 0.3192 H 1 UNK 0.0359 38 H12 1.2682 1.5450 -0.0811 H 1 UNK 0.0352 39 H13 2.3357 0.3447 0.0152 H 1 UNK 0.0366 40 H14 -0.3830 1.3232 0.6232 H 1 UNK 0.0583 41 H15 5.0791 2.0230 -0.0137 H 1 UNK 0.0853 42 H16 0.3977 -3.6900 -1.6756 H 1 UNK 0.0778 43 H17 -0.3940 -4.4267 -0.3032 H 1 UNK 0.0778 44 H18 1.3382 -4.1975 -0.2932 H 1 UNK 0.0778 45 H19 5.4076 -1.5076 1.2722 H 1 UNK 0.0817 46 H20 5.4979 -1.7161 -0.4473 H 1 UNK 0.0817 47 H21 1.5050 2.6934 0.6255 H 1 UNK 0.0271 48 H22 1.7116 2.4357 -1.1776 H 1 UNK 0.0271 49 H23 5.0988 2.7161 -0.9639 H 1 UNK 0.0320 50 H24 4.9437 2.8626 0.8259 H 1 UNK 0.0320 51 H25 3.1957 3.7769 0.5911 H 1 UNK 0.0267 52 H26 3.2921 3.4301 -1.2171 H 1 UNK 0.0267 53 H27 -4.5657 1.9488 -0.1058 H 1 UNK 0.0521 54 H28 -5.7646 -0.7413 -0.6546 H 1 UNK 0.0281 55 H29 -4.8084 0.2352 -1.7814 H 1 UNK 0.0281 56 H30 -5.2333 1.5237 2.2283 H 1 UNK 0.0575 57 H31 -6.6178 1.5722 1.1642 H 1 UNK 0.0575 58 H32 -7.4639 1.0020 -0.6282 H 1 UNK 0.0230 59 H33 -7.1760 0.4513 -2.2613 H 1 UNK 0.0230 60 H34 -6.5023 1.9699 -1.7198 H 1 UNK 0.0230 @BOND 1 1 17 2 2 2 24 1 3 3 6 1 4 3 10 1 5 3 16 1 6 4 15 1 7 4 18 1 8 5 17 am 9 5 22 1 10 6 7 1 11 6 8 1 12 7 12 1 13 7 14 2 14 8 11 1 15 9 10 1 16 9 14 1 17 9 17 1 18 11 13 1 19 11 18 1 20 12 13 1 21 12 19 1 22 13 15 1 23 15 20 1 24 19 21 1 25 20 21 1 26 22 23 1 27 22 24 1 28 23 25 1 29 2 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 16 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 25 59 1 63 25 60 1 @MOLECULE FDBD00238 66 69 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -7.6330 2.9311 -0.0800 Cl 1 UNK -0.0835 2 N -1.5107 0.2166 -0.1389 N.4 1 UNK 0.2514 3 N1 1.0726 1.5112 -0.2361 N.4 1 UNK 0.2460 4 C -1.3592 1.6404 0.1851 C.3 1 UNK 0.0104 5 C1 -0.2789 -0.5152 0.1807 C.3 1 UNK 0.0104 6 C2 -0.1595 2.2435 -0.5537 C.3 1 UNK 0.0098 7 C3 0.9206 0.0872 -0.5592 C.3 1 UNK 0.0098 8 C4 -2.6538 -0.3578 0.5676 C.3 1 UNK 0.0313 9 C5 2.2150 2.0851 -0.9445 C.3 1 UNK -0.0055 10 C6 -3.9156 0.4766 0.4030 C.ar 1 UNK 0.0049 11 C7 -2.8879 -1.8164 0.2031 C.ar 1 UNK 0.0048 12 C8 3.5038 1.3971 -0.5808 C.ar 1 UNK -0.0029 13 C9 7.1577 -0.5504 0.4500 C.3 1 UNK -0.0127 14 C10 5.8805 0.1304 0.0899 C.ar 1 UNK -0.0420 15 C11 3.7792 1.1226 0.7513 C.ar 1 UNK -0.0533 16 C12 4.3983 1.0481 -1.5828 C.ar 1 UNK -0.0533 17 C13 -4.1787 1.4762 1.3173 C.ar 1 UNK -0.0515 18 C14 -4.7598 0.2083 -0.6554 C.ar 1 UNK -0.0515 19 C15 -3.4455 -2.6581 1.1441 C.ar 1 UNK -0.0529 20 C16 -2.5359 -2.2542 -1.0575 C.ar 1 UNK -0.0529 21 C17 4.9736 0.4861 1.0884 C.ar 1 UNK -0.0576 22 C18 5.5928 0.4115 -1.2458 C.ar 1 UNK -0.0576 23 C19 8.0951 -0.8992 -0.7535 C.3 1 UNK -0.0560 24 C20 8.0198 0.3322 1.4050 C.3 1 UNK -0.0560 25 C21 6.8913 -1.9060 1.1750 C.3 1 UNK -0.0560 26 C22 -5.3360 2.2404 1.1670 C.ar 1 UNK -0.0429 27 C23 -5.9170 0.9725 -0.8059 C.ar 1 UNK -0.0429 28 C24 -3.6602 -3.9953 0.8102 C.ar 1 UNK -0.0613 29 C25 -2.7508 -3.5914 -1.3914 C.ar 1 UNK -0.0613 30 C26 -6.2051 1.9886 0.1053 C.ar 1 UNK 0.0410 31 C27 -3.3130 -4.4619 -0.4576 C.ar 1 UNK -0.0617 32 H -1.6846 0.1315 -1.1404 H 1 UNK 0.2048 33 H1 1.2478 1.5965 0.7651 H 1 UNK 0.2041 34 H2 -1.2108 1.7461 1.2395 H 1 UNK 0.0868 35 H3 -2.2448 2.1572 -0.1208 H 1 UNK 0.0868 36 H4 -0.3931 -1.5383 -0.1111 H 1 UNK 0.0868 37 H5 -0.1023 -0.4453 1.2337 H 1 UNK 0.0868 38 H6 -0.3355 2.1927 -1.6079 H 1 UNK 0.0868 39 H7 -0.0426 3.2608 -0.2432 H 1 UNK 0.0868 40 H8 1.8089 -0.4346 -0.2701 H 1 UNK 0.0868 41 H9 0.7571 -0.0094 -1.6122 H 1 UNK 0.0868 42 H10 -2.4025 -0.3362 1.6074 H 1 UNK 0.0958 43 H11 2.2932 3.1220 -0.6923 H 1 UNK 0.0867 44 H12 2.0540 1.9548 -1.9943 H 1 UNK 0.0867 45 H13 3.1055 1.3874 1.4868 H 1 UNK 0.0622 46 H14 4.1814 1.2580 -2.5697 H 1 UNK 0.0622 47 H15 -3.5298 1.6555 2.0995 H 1 UNK 0.0623 48 H16 -4.5385 -0.5455 -1.3246 H 1 UNK 0.0623 49 H17 -3.6995 -2.3039 2.0796 H 1 UNK 0.0622 50 H18 -2.1205 -1.6030 -1.7419 H 1 UNK 0.0622 51 H19 5.1865 0.2783 2.0766 H 1 UNK 0.0621 52 H20 6.2637 0.1485 -1.9846 H 1 UNK 0.0621 53 H21 8.3207 -0.0074 -1.3000 H 1 UNK 0.0238 54 H22 7.6033 -1.5976 -1.3979 H 1 UNK 0.0238 55 H23 9.0023 -1.3311 -0.3855 H 1 UNK 0.0238 56 H24 8.2213 1.2728 0.9365 H 1 UNK 0.0238 57 H25 8.9428 -0.1665 1.6153 H 1 UNK 0.0238 58 H26 7.4865 0.4956 2.3181 H 1 UNK 0.0238 59 H27 6.3002 -2.5373 0.5449 H 1 UNK 0.0238 60 H28 6.3673 -1.7242 2.0900 H 1 UNK 0.0238 61 H29 7.8236 -2.3862 1.3872 H 1 UNK 0.0238 62 H30 -5.5492 2.9920 1.8412 H 1 UNK 0.0632 63 H31 -6.5599 0.7861 -1.5913 H 1 UNK 0.0632 64 H32 -4.0759 -4.6394 1.5011 H 1 UNK 0.0618 65 H33 -2.4938 -3.9367 -2.3294 H 1 UNK 0.0618 66 H34 -3.4720 -5.4512 -0.7048 H 1 UNK 0.0618 @BOND 1 1 30 1 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 5 7 1 10 8 10 1 11 8 11 1 12 9 12 1 13 10 17 ar 14 10 18 ar 15 11 19 ar 16 11 20 ar 17 12 15 ar 18 12 16 ar 19 13 14 1 20 13 23 1 21 13 24 1 22 13 25 1 23 14 21 ar 24 14 22 ar 25 15 21 ar 26 16 22 ar 27 17 26 ar 28 18 27 ar 29 19 28 ar 30 20 29 ar 31 26 30 ar 32 27 30 ar 33 28 31 ar 34 29 31 ar 35 2 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 15 45 1 49 16 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 29 65 1 69 31 66 1 @MOLECULE FDBD00239 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.0594 -0.8394 -0.6526 S.3 1 UNK 0.0025 2 S1 2.1614 4.6427 -1.1058 S.2 1 UNK -0.0604 3 O -2.4629 -2.7723 -0.4907 O.2 1 UNK -0.2719 4 O1 -5.7209 -1.9419 0.3609 O.3 1 UNK -0.7075 5 O2 -5.0377 -1.4446 -1.9807 O.2 1 UNK -0.1657 6 O3 -5.7831 0.4121 -0.4518 O.2 1 UNK -0.1657 7 O4 0.7310 0.3439 2.2747 O.2 1 UNK -0.2683 8 O5 2.4981 -1.0909 0.1689 O.2 1 UNK -0.3812 9 O6 4.4397 -4.0660 -0.2458 O.co2 1 UNK -0.5457 10 O7 2.4753 -3.6379 0.7917 O.co2 1 UNK -0.5457 11 N -3.4776 -0.6595 -0.1015 N.am 1 UNK -0.1786 12 N1 -0.5016 -0.1311 0.3360 N.am 1 UNK -0.2969 13 N2 2.6050 0.2414 -0.2540 N.2 1 UNK -0.0767 14 N3 0.5836 3.1752 0.3224 N.ar 1 UNK -0.2233 15 N4 -0.0405 5.4491 0.1485 N.pl3 1 UNK -0.3375 16 C -2.9434 0.0792 1.0628 C.3 1 UNK 0.0718 17 C1 -1.6589 -0.7719 0.9683 C.3 1 UNK 0.1214 18 C2 -2.4889 -1.6636 -0.0091 C.2 1 UNK 0.2561 19 C3 -2.8545 1.5635 0.7511 C.3 1 UNK -0.0425 20 C4 0.5630 0.3541 1.0659 C.2 1 UNK 0.2684 21 C5 1.6293 0.9704 0.1977 C.2 1 UNK 0.1898 22 C6 3.5968 -1.8125 -0.3662 C.3 1 UNK 0.1718 23 C7 1.5997 2.3945 -0.1510 C.ar 1 UNK 0.1067 24 C8 4.8799 -1.1915 0.1779 C.3 1 UNK -0.0172 25 C9 3.5156 -1.7374 -1.8880 C.3 1 UNK -0.0172 26 C10 2.5485 2.9810 -0.9332 C.ar 1 UNK 0.0067 27 C11 3.4253 -3.2437 0.1257 C.2 1 UNK 0.0871 28 C12 0.7768 4.3971 -0.1222 C.ar 1 UNK 0.1562 29 H -0.4840 -0.0441 -0.6445 H 1 UNK 0.1499 30 H1 0.1650 6.3393 -0.2184 H 1 UNK 0.1442 31 H2 -0.8379 5.3208 0.7115 H 1 UNK 0.1442 32 H3 -3.4227 0.1461 2.0171 H 1 UNK 0.0539 33 H4 -1.1565 -1.1371 1.8396 H 1 UNK 0.0614 34 H5 -2.3855 1.7006 -0.2008 H 1 UNK 0.0249 35 H6 -2.2766 2.0527 1.5072 H 1 UNK 0.0249 36 H7 -3.8387 1.9826 0.7274 H 1 UNK 0.0249 37 H8 4.9723 -0.1888 -0.1841 H 1 UNK 0.0273 38 H9 5.7209 -1.7673 -0.1480 H 1 UNK 0.0273 39 H10 4.8464 -1.1829 1.2473 H 1 UNK 0.0273 40 H11 3.6394 -0.7221 -2.2021 H 1 UNK 0.0273 41 H12 2.5616 -2.0974 -2.2125 H 1 UNK 0.0273 42 H13 4.2889 -2.3401 -2.3166 H 1 UNK 0.0273 43 H14 3.3632 2.5053 -1.3515 H 1 UNK 0.0716 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 11 1 5 2 26 ar 6 2 28 ar 7 3 18 2 8 7 20 2 9 8 13 1 10 8 22 1 11 9 27 ar 12 10 27 ar 13 11 16 1 14 11 18 am 15 12 17 1 16 12 20 am 17 13 21 2 18 14 23 ar 19 14 28 ar 20 15 28 1 21 16 17 1 22 16 19 1 23 17 18 1 24 20 21 1 25 21 23 1 26 22 24 1 27 22 25 1 28 22 27 1 29 23 26 ar 30 12 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 24 37 1 39 24 38 1 40 24 39 1 41 25 40 1 42 25 41 1 43 25 42 1 44 26 43 1 @MOLECULE FDBD00240 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.7901 0.8156 0.0006 Cl 1 UNK -0.0833 2 O -1.7579 -1.0498 0.0001 O.2 1 UNK -0.3663 3 O1 -3.5653 0.3933 0.0004 O.2 1 UNK -0.1773 4 N -1.3857 1.2181 0.0000 N.ar 1 UNK -0.1060 5 C -0.1613 0.6046 -0.0005 C.ar 1 UNK 0.2493 6 C1 -0.4040 -0.7522 -0.0003 C.ar 1 UNK 0.2081 7 C2 1.1072 1.1386 -0.0004 C.ar 1 UNK 0.0313 8 C3 0.6280 -1.6655 -0.0002 C.ar 1 UNK -0.0111 9 C4 2.1692 0.2311 -0.0002 C.ar 1 UNK 0.0474 10 C5 -2.3522 0.2252 0.0002 C.ar 1 UNK 0.5974 11 C6 1.9319 -1.1590 0.0002 C.ar 1 UNK -0.0395 12 H -1.5495 2.1889 0.0002 H 1 UNK 0.4511 13 H1 1.2658 2.1583 -0.0005 H 1 UNK 0.0699 14 H2 0.4463 -2.6814 -0.0004 H 1 UNK 0.0657 15 H3 2.7313 -1.8117 0.0008 H 1 UNK 0.0633 @BOND 1 1 9 1 2 2 6 ar 3 2 10 ar 4 3 10 2 5 4 5 ar 6 4 10 ar 7 5 6 ar 8 5 7 ar 9 6 8 ar 10 7 9 ar 11 8 11 ar 12 9 11 ar 13 4 12 1 14 7 13 1 15 8 14 1 16 11 15 1 @MOLECULE FDBD00241 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6753 0.9487 2.0600 O.2 1 UNK -0.2744 2 O1 2.7440 -2.8786 -0.2494 O.2 1 UNK -0.2754 3 N 2.1927 -0.9355 0.8576 N.am 1 UNK -0.2557 4 N1 -4.7598 -0.7400 0.1873 N.pl3 1 UNK -0.3580 5 C 0.7478 0.8005 -0.1836 C.3 1 UNK 0.0724 6 C1 1.4167 0.2690 -1.4713 C.3 1 UNK -0.0267 7 C2 0.8264 2.3450 -0.1936 C.3 1 UNK -0.0378 8 C3 -0.7311 0.3866 -0.0838 C.ar 1 UNK -0.0323 9 C4 1.4908 -1.2501 -1.4720 C.3 1 UNK 0.0256 10 C5 1.5850 0.3104 1.0093 C.2 1 UNK 0.2297 11 C6 2.2130 -1.7683 -0.2549 C.2 1 UNK 0.2193 12 C7 2.2586 2.8191 -0.3235 C.3 1 UNK -0.0640 13 C8 -1.1681 -0.3530 1.0100 C.ar 1 UNK -0.0558 14 C9 -1.6190 0.7555 -1.0887 C.ar 1 UNK -0.0558 15 C10 -2.5085 -0.7282 1.0999 C.ar 1 UNK -0.0408 16 C11 -2.9595 0.3804 -0.9987 C.ar 1 UNK -0.0408 17 C12 -3.4042 -0.3615 0.0955 C.ar 1 UNK 0.0246 18 H 2.6740 -1.2717 1.6479 H 1 UNK 0.1575 19 H1 -5.0734 -1.2637 0.9597 H 1 UNK 0.1423 20 H2 -5.3924 -0.4805 -0.5211 H 1 UNK 0.1423 21 H3 2.4081 0.6659 -1.5379 H 1 UNK 0.0283 22 H4 0.8270 0.5777 -2.3091 H 1 UNK 0.0283 23 H5 0.4156 2.7214 0.7199 H 1 UNK 0.0276 24 H6 0.2718 2.7072 -1.0339 H 1 UNK 0.0276 25 H7 2.0121 -1.5724 -2.3491 H 1 UNK 0.0359 26 H8 0.4925 -1.6350 -1.4593 H 1 UNK 0.0359 27 H9 2.8285 2.4652 0.5101 H 1 UNK 0.0230 28 H10 2.2800 3.8887 -0.3418 H 1 UNK 0.0230 29 H11 2.6794 2.4384 -1.2306 H 1 UNK 0.0230 30 H12 -0.5035 -0.6230 1.7519 H 1 UNK 0.0621 31 H13 -1.2876 1.3043 -1.8974 H 1 UNK 0.0621 32 H14 -2.8375 -1.2771 1.9095 H 1 UNK 0.0636 33 H15 -3.6223 0.6518 -1.7417 H 1 UNK 0.0636 @BOND 1 1 10 2 2 2 11 2 3 3 10 am 4 3 11 am 5 4 17 1 6 5 6 1 7 5 7 1 8 5 8 1 9 5 10 1 10 6 9 1 11 7 12 1 12 8 13 ar 13 8 14 ar 14 9 11 1 15 13 15 ar 16 14 16 ar 17 15 17 ar 18 16 17 ar 19 3 18 1 20 4 19 1 21 4 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 9 25 1 27 9 26 1 28 12 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 @MOLECULE FDBD00242 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.0541 3.9101 0.3361 F 1 UNK -0.1644 2 F1 2.0185 3.5624 0.8721 F 1 UNK -0.1644 3 F2 1.3961 3.4129 -1.2061 F 1 UNK -0.1644 4 F3 4.7880 -1.9670 -0.7526 F 1 UNK -0.1658 5 F4 3.8730 -0.2518 -1.7142 F 1 UNK -0.1658 6 F5 4.4743 -0.1325 0.3721 F 1 UNK -0.1658 7 O -2.6806 0.4453 2.0924 O.3 1 UNK -0.3815 8 N -4.3651 -1.2131 0.5253 N.4 1 UNK 0.2312 9 N1 1.7458 0.7981 -0.0101 N.ar 1 UNK -0.2421 10 C -3.0599 -0.7530 0.0346 C.3 1 UNK 0.0081 11 C1 -3.2082 0.5442 -0.7724 C.3 1 UNK -0.0068 12 C2 -2.1260 -0.5397 1.2245 C.3 1 UNK 0.1232 13 C3 -4.2016 0.3722 -1.9183 C.3 1 UNK -0.0431 14 C4 -5.5227 -0.1879 -1.4022 C.3 1 UNK -0.0124 15 C5 -5.3017 -1.4508 -0.5733 C.3 1 UNK -0.0333 16 C6 -0.7485 -0.1035 0.7889 C.ar 1 UNK -0.0026 17 C7 0.2690 -1.0248 0.5408 C.ar 1 UNK 0.0068 18 C8 -0.5335 1.2534 0.6426 C.ar 1 UNK -0.0252 19 C9 1.5232 -0.5218 0.1359 C.ar 1 UNK 0.0836 20 C10 0.7264 1.6505 0.2429 C.ar 1 UNK 0.1446 21 C11 0.0717 -2.4088 0.6827 C.ar 1 UNK -0.0522 22 C12 2.5448 -1.4340 -0.1144 C.ar 1 UNK 0.0807 23 C13 1.1109 -3.2984 0.4257 C.ar 1 UNK -0.0605 24 C14 2.3489 -2.8100 0.0267 C.ar 1 UNK -0.0480 25 C15 1.0150 3.1041 0.0673 C.3 1 UNK 0.4342 26 C16 3.8963 -0.9561 -0.5469 C.3 1 UNK 0.4194 27 H -3.5662 0.1667 2.3736 H 1 UNK 0.2105 28 H1 -4.7550 -0.5024 1.1444 H 1 UNK 0.2017 29 H2 -4.2265 -2.0933 1.0217 H 1 UNK 0.2017 30 H3 -2.6460 -1.4957 -0.6151 H 1 UNK 0.0880 31 H4 -2.2547 0.8154 -1.1751 H 1 UNK 0.0321 32 H5 -3.5739 1.3089 -0.1195 H 1 UNK 0.0321 33 H6 -2.0284 -1.4751 1.7348 H 1 UNK 0.0701 34 H7 -3.7919 -0.3022 -2.6410 H 1 UNK 0.0269 35 H8 -4.3824 1.3275 -2.3651 H 1 UNK 0.0269 36 H9 -6.1512 -0.4231 -2.2356 H 1 UNK 0.0317 37 H10 -5.9827 0.5500 -0.7787 H 1 UNK 0.0317 38 H11 -6.2394 -1.7695 -0.1682 H 1 UNK 0.0814 39 H12 -4.8874 -2.2033 -1.2113 H 1 UNK 0.0814 40 H13 -1.2822 1.9400 0.8242 H 1 UNK 0.0642 41 H14 -0.8493 -2.7678 0.9793 H 1 UNK 0.0624 42 H15 0.9628 -4.3143 0.5309 H 1 UNK 0.0618 43 H16 3.1239 -3.4638 -0.1655 H 1 UNK 0.0624 @BOND 1 1 25 1 2 2 25 1 3 3 25 1 4 4 26 1 5 5 26 1 6 6 26 1 7 7 12 1 8 8 10 1 9 8 15 1 10 9 19 ar 11 9 20 ar 12 10 11 1 13 10 12 1 14 11 13 1 15 12 16 1 16 13 14 1 17 14 15 1 18 16 17 ar 19 16 18 ar 20 17 19 ar 21 17 21 ar 22 18 20 ar 23 19 22 ar 24 20 25 1 25 21 23 ar 26 22 24 ar 27 22 26 1 28 23 24 ar 29 7 27 1 30 8 28 1 31 8 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 18 40 1 43 21 41 1 44 23 42 1 45 24 43 1 @MOLECULE FDBD00243 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1398 2.1322 -0.1283 S.O2 1 UNK 0.0746 2 O -0.4247 3.2677 0.5914 O.2 1 UNK -0.1499 3 O1 0.6069 2.3289 -1.4952 O.2 1 UNK -0.1499 4 N 1.4133 1.4731 0.8269 N.pl3 1 UNK -0.1836 5 N1 -3.9120 -2.2199 -0.1088 N.pl3 1 UNK -0.3580 6 N2 1.6710 -0.8093 1.3641 N.ar 1 UNK -0.2217 7 N3 2.5685 0.0813 -0.6873 N.ar 1 UNK -0.2217 8 C -1.0497 0.8542 -0.1226 C.ar 1 UNK 0.1087 9 C1 -2.0260 0.8146 0.8730 C.ar 1 UNK -0.0333 10 C2 -1.0239 -0.1274 -1.1134 C.ar 1 UNK -0.0333 11 C3 -2.9505 -1.1878 -0.1128 C.ar 1 UNK 0.0247 12 C4 -2.9763 -0.2065 0.8778 C.ar 1 UNK -0.0392 13 C5 -1.9743 -1.1484 -1.1085 C.ar 1 UNK -0.0392 14 C6 1.9145 0.1704 0.4806 C.ar 1 UNK 0.2347 15 C7 2.1542 -2.0175 1.0076 C.ar 1 UNK 0.0327 16 C8 3.0241 -1.1541 -0.9808 C.ar 1 UNK 0.0327 17 C9 2.8452 -2.2516 -0.1636 C.ar 1 UNK -0.0253 18 H 1.7870 1.9738 1.5877 H 1 UNK 0.1767 19 H1 -4.6011 -2.2480 0.5938 H 1 UNK 0.1423 20 H2 -3.8940 -2.9122 -0.8086 H 1 UNK 0.1423 21 H3 -2.0452 1.5408 1.6060 H 1 UNK 0.0638 22 H4 -0.3017 -0.0982 -1.8500 H 1 UNK 0.0638 23 H5 -3.6985 -0.2358 1.6144 H 1 UNK 0.0636 24 H6 -1.9553 -1.8746 -1.8415 H 1 UNK 0.0636 25 H7 1.9981 -2.8120 1.6475 H 1 UNK 0.0831 26 H8 3.5357 -1.2860 -1.8673 H 1 UNK 0.0831 27 H9 3.2048 -3.1864 -0.4122 H 1 UNK 0.0648 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 8 1 5 4 14 1 6 5 11 1 7 6 14 ar 8 6 15 ar 9 7 14 ar 10 7 16 ar 11 8 9 ar 12 8 10 ar 13 9 12 ar 14 10 13 ar 15 11 12 ar 16 11 13 ar 17 15 17 ar 18 16 17 ar 19 4 18 1 20 5 19 1 21 5 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 16 26 1 28 17 27 1 @MOLECULE FDBD00244 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5286 -0.9544 1.4558 O.3 1 UNK -0.3874 2 O1 -4.0384 0.7211 -1.4404 O.3 1 UNK -0.3894 3 O2 1.8772 -2.5680 -0.3290 O.2 1 UNK -0.2654 4 N -0.2797 -0.8332 -0.2015 N.pl3 1 UNK -0.3265 5 N1 0.2477 1.8230 0.1871 N.pl3 1 UNK -0.2881 6 N2 2.6259 1.3108 0.1298 N.2 1 UNK -0.1617 7 N3 3.4358 -0.8930 -0.1225 N.am 1 UNK -0.2540 8 N4 4.8952 0.9374 0.1058 N.pl3 1 UNK -0.2898 9 C -1.4017 0.0849 -0.3765 C.3 1 UNK 0.0649 10 C1 -2.6906 -0.5765 0.0915 C.3 1 UNK 0.1004 11 C2 -1.1276 1.3914 0.3952 C.3 1 UNK 0.0351 12 C3 -3.9127 0.3351 -0.0732 C.3 1 UNK 0.0801 13 C4 1.0176 -0.3778 -0.0954 C.2 1 UNK 0.1814 14 C5 1.3052 0.9326 0.0743 C.2 1 UNK 0.2987 15 C6 -5.2045 -0.3477 0.3610 C.3 1 UNK -0.0364 16 C7 2.1383 -1.3753 -0.1918 C.2 1 UNK 0.2833 17 C8 3.6410 0.3896 0.0297 C.2 1 UNK 0.3518 18 H -1.7525 -1.5298 1.5420 H 1 UNK 0.2100 19 H1 -3.2218 1.1575 -1.7296 H 1 UNK 0.2099 20 H2 -0.4537 -1.8012 -0.1582 H 1 UNK 0.1469 21 H3 0.4347 2.7875 0.1238 H 1 UNK 0.1516 22 H4 2.8495 2.2628 0.2438 H 1 UNK 0.4578 23 H5 4.1984 -1.5122 -0.1875 H 1 UNK 0.1760 24 H6 5.0017 1.9094 0.2207 H 1 UNK 0.1493 25 H7 5.6895 0.3589 0.0456 H 1 UNK 0.1493 26 H8 -1.5129 0.3261 -1.4130 H 1 UNK 0.0539 27 H9 -2.8744 -1.4358 -0.5191 H 1 UNK 0.0638 28 H10 -1.7931 2.1533 0.0467 H 1 UNK 0.0482 29 H11 -1.2834 1.2178 1.4395 H 1 UNK 0.0482 30 H12 -3.7593 1.1888 0.5533 H 1 UNK 0.0617 31 H13 -5.3781 -1.2062 -0.2536 H 1 UNK 0.0255 32 H14 -6.0213 0.3358 0.2579 H 1 UNK 0.0255 33 H15 -5.1209 -0.6520 1.3834 H 1 UNK 0.0255 @BOND 1 1 10 1 2 2 12 1 3 3 16 2 4 4 9 1 5 4 13 1 6 5 11 1 7 5 14 1 8 6 14 1 9 6 17 2 10 7 16 am 11 7 17 1 12 8 17 1 13 9 10 1 14 9 11 1 15 10 12 1 16 12 15 1 17 13 14 2 18 13 16 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 15 31 1 33 15 32 1 34 15 33 1 @MOLECULE FDBD00245 113 121 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.5862 -27.6561 -0.5349 C.3 1 UNK -0.0611 2 C1 5.8252 -28.2770 0.6985 C.3 1 UNK -0.0598 3 C2 7.0678 -28.1780 1.3344 C.3 1 UNK -0.0378 4 C3 6.5819 -26.9142 -1.1803 C.3 1 UNK -0.0521 5 C4 7.8153 -26.8198 -0.5360 C.3 1 UNK 0.0082 6 C5 8.0541 -27.4323 0.6881 C.3 1 UNK 0.0471 7 N 9.3195 -27.1628 1.0557 N.4 1 UNK -0.3564 8 C6 9.9077 -26.3947 0.1156 C.3 1 UNK 0.0469 9 C7 8.9849 -26.1635 -0.9096 C.3 1 UNK 0.0267 10 N1 8.8567 -23.9276 -2.0562 N.4 1 UNK 0.2420 11 C8 10.0549 -23.0974 -1.8515 C.3 1 UNK -0.0248 12 C9 10.7230 -23.4321 -0.5028 C.3 1 UNK 0.0194 13 C10 9.6864 -23.5398 0.5867 C.2 1 UNK -0.0717 14 C11 8.3751 -23.6223 0.3402 C.2 1 UNK -0.0289 15 C12 7.8172 -23.6183 -1.0578 C.3 1 UNK -0.0097 16 C13 11.5997 -24.6899 -0.7187 C.3 1 UNK -0.0164 17 C14 11.3525 -25.8932 0.2214 C.3 1 UNK 0.1366 18 C15 11.6285 -25.5168 1.6590 C.2 1 UNK 0.3235 19 C16 12.3673 -26.9745 -0.1853 C.3 1 UNK 0.0173 20 C17 12.0623 -28.0049 -1.0936 C.3 1 UNK 0.1265 21 C18 13.0006 -29.0079 -1.3718 C.3 1 UNK 0.0017 22 C19 13.6427 -26.8962 0.3886 C.3 1 UNK -0.0479 23 C20 14.5852 -27.8688 0.0611 C.3 1 UNK -0.0122 24 C21 14.2558 -28.9195 -0.7729 C.3 1 UNK 0.0373 25 N2 15.2763 -29.7833 -0.8992 N.3 1 UNK -0.3251 26 C22 16.0485 -28.0029 0.4763 C.3 1 UNK 0.0676 27 C23 16.4355 -29.4147 -0.0887 C.3 1 UNK 0.0810 28 C24 17.7774 -29.3772 -0.8591 C.3 1 UNK 0.2198 29 C25 18.7629 -28.5055 -0.0494 C.3 1 UNK 0.1580 30 C26 18.3868 -27.0055 -0.1266 C.3 1 UNK 0.0726 31 C27 19.1350 -26.2460 0.9391 C.2 1 UNK -0.0680 32 C28 18.6785 -25.0967 1.4394 C.2 1 UNK -0.0425 33 C29 17.3506 -24.5817 0.9708 C.3 1 UNK -0.0127 34 C30 16.8368 -26.7901 -0.0755 C.3 1 UNK 0.0041 35 N3 16.4332 -25.7283 0.8737 N.4 1 UNK 0.2416 36 C31 16.2105 -26.3363 2.2016 C.3 1 UNK -0.0302 37 C32 16.1735 -27.8630 2.0010 C.3 1 UNK 0.0042 38 C33 18.3701 -30.7541 -1.0366 C.2 1 UNK 0.3446 39 C34 18.9697 -26.4981 -1.4682 C.3 1 UNK -0.0380 40 C35 18.7045 -24.9972 -1.7022 C.3 1 UNK -0.0642 41 O 18.8349 -28.9800 1.3057 O.3 1 UNK -0.4569 42 C36 20.0559 -28.8779 1.8469 C.2 1 UNK 0.3043 43 O1 20.2341 -29.1826 3.0143 O.2 1 UNK -0.2512 44 C37 21.2073 -28.3957 1.0032 C.3 1 UNK 0.0332 45 C38 15.1997 -30.9757 -1.7225 C.3 1 UNK 0.0011 46 O2 10.8201 -28.0281 -1.7293 O.3 1 UNK -0.4947 47 O3 12.0241 -24.4035 1.9711 O.2 1 UNK -0.2494 48 C39 10.5232 -29.2211 -2.4651 C.3 1 UNK 0.0788 49 O4 11.4206 -26.4972 2.5464 O.3 1 UNK -0.4670 50 C40 11.7036 -26.0849 3.8898 C.3 1 UNK 0.0817 51 C41 7.3807 -23.7302 1.4580 C.3 1 UNK -0.0296 52 C42 6.6673 -22.3779 1.6387 C.3 1 UNK -0.0614 53 O5 17.5646 -28.8098 -2.1558 O.3 1 UNK -0.3733 54 O6 19.3076 -31.1398 -0.3541 O.2 1 UNK -0.2474 55 O7 17.8094 -31.4993 -1.9953 O.3 1 UNK -0.4658 56 C43 18.4158 -32.7941 -2.1055 C.3 1 UNK 0.0818 57 C44 9.1800 -25.3609 -2.1951 C.3 1 UNK -0.0033 58 H 4.6577 -27.7478 -0.9759 H 1 UNK 0.0618 59 H1 5.0695 -28.8182 1.1469 H 1 UNK 0.0618 60 H2 7.2468 -28.6364 2.2415 H 1 UNK 0.0638 61 H3 6.4115 -26.4583 -2.0903 H 1 UNK 0.0624 62 H4 9.7501 -27.4776 1.8832 H 1 UNK 0.1656 63 H5 8.4475 -23.6813 -2.9575 H 1 UNK 0.2040 64 H6 9.7728 -22.0653 -1.8577 H 1 UNK 0.0820 65 H7 10.7507 -23.2956 -2.6398 H 1 UNK 0.0820 66 H8 11.3716 -22.6524 -0.1619 H 1 UNK 0.0396 67 H9 10.0040 -23.5503 1.5686 H 1 UNK 0.0578 68 H10 7.0418 -24.3525 -1.1246 H 1 UNK 0.0864 69 H11 7.4351 -22.6403 -1.2635 H 1 UNK 0.0864 70 H12 12.6213 -24.3943 -0.6015 H 1 UNK 0.0290 71 H13 11.3392 -25.0438 -1.6943 H 1 UNK 0.0290 72 H14 12.7684 -29.7907 -2.0030 H 1 UNK 0.0673 73 H15 13.8797 -26.1329 1.0414 H 1 UNK 0.0625 74 H16 16.6241 -30.1482 0.6671 H 1 UNK 0.0546 75 H17 19.7377 -28.5929 -0.4820 H 1 UNK 0.0780 76 H18 20.0270 -26.6265 1.2922 H 1 UNK 0.0579 77 H19 19.2294 -24.5715 2.1364 H 1 UNK 0.0622 78 H20 17.4574 -24.1186 0.0122 H 1 UNK 0.0861 79 H21 16.9686 -23.8540 1.6559 H 1 UNK 0.0861 80 H22 16.6159 -26.5739 -1.0999 H 1 UNK 0.0870 81 H23 15.5738 -25.3251 0.5006 H 1 UNK 0.2040 82 H24 15.2811 -25.9972 2.6092 H 1 UNK 0.0815 83 H25 16.9891 -26.0606 2.8818 H 1 UNK 0.0815 84 H26 17.0726 -28.3205 2.3576 H 1 UNK 0.0328 85 H27 15.3805 -28.3416 2.5368 H 1 UNK 0.0328 86 H28 18.5238 -27.0532 -2.2670 H 1 UNK 0.0274 87 H29 20.0300 -26.6375 -1.4333 H 1 UNK 0.0274 88 H30 17.6495 -24.8234 -1.7423 H 1 UNK 0.0230 89 H31 19.1509 -24.6960 -2.6268 H 1 UNK 0.0230 90 H32 19.1291 -24.4307 -0.8999 H 1 UNK 0.0230 91 H33 20.8589 -28.1782 0.0151 H 1 UNK 0.0342 92 H34 21.9587 -29.1561 0.9572 H 1 UNK 0.0342 93 H35 21.6219 -27.5104 1.4381 H 1 UNK 0.0342 94 H36 14.2486 -31.0110 -2.2115 H 1 UNK 0.0428 95 H37 15.3164 -31.8427 -1.1063 H 1 UNK 0.0428 96 H38 15.9776 -30.9527 -2.4568 H 1 UNK 0.0428 97 H39 9.5538 -29.1341 -2.9095 H 1 UNK 0.0660 98 H40 10.5379 -30.0615 -1.8030 H 1 UNK 0.0660 99 H41 11.2562 -29.3587 -3.2323 H 1 UNK 0.0660 100 H42 11.5228 -26.9003 4.5587 H 1 UNK 0.0661 101 H43 11.0712 -25.2623 4.1511 H 1 UNK 0.0661 102 H44 12.7280 -25.7844 3.9624 H 1 UNK 0.0661 103 H45 7.8880 -23.9902 2.3635 H 1 UNK 0.0309 104 H46 6.6605 -24.4863 1.2245 H 1 UNK 0.0309 105 H47 7.3884 -21.6226 1.8721 H 1 UNK 0.0233 106 H48 5.9581 -22.4526 2.4364 H 1 UNK 0.0233 107 H49 6.1597 -22.1186 0.7332 H 1 UNK 0.0233 108 H50 17.1833 -27.9228 -2.0620 H 1 UNK 0.2111 109 H51 17.9335 -33.3488 -2.8830 H 1 UNK 0.0661 110 H52 18.3121 -33.3167 -1.1776 H 1 UNK 0.0661 111 H53 19.4543 -32.6830 -2.3381 H 1 UNK 0.0661 112 H54 8.5489 -25.7774 -2.9521 H 1 UNK 0.0868 113 H55 10.2179 -25.4236 -2.4477 H 1 UNK 0.0868 @BOND 1 1 2 1 2 3 2 1 3 6 3 1 4 4 1 1 5 5 4 1 6 5 6 1 7 7 6 1 8 8 7 1 9 8 9 1 10 9 5 1 11 9 57 1 12 11 10 1 13 10 15 1 14 12 11 1 15 12 13 1 16 16 12 1 17 13 14 2 18 14 15 1 19 14 51 1 20 17 16 1 21 17 8 1 22 17 18 1 23 17 19 1 24 18 47 2 25 18 49 1 26 19 20 1 27 20 21 1 28 20 46 1 29 21 24 1 30 19 22 1 31 22 23 1 32 23 24 1 33 24 25 1 34 25 27 1 35 25 45 1 36 23 26 1 37 26 27 1 38 26 34 1 39 26 37 1 40 27 28 1 41 28 29 1 42 28 38 1 43 28 53 1 44 29 30 1 45 29 41 1 46 30 31 1 47 30 39 1 48 31 32 2 49 32 33 1 50 33 35 1 51 34 30 1 52 34 35 1 53 35 36 1 54 37 36 1 55 38 54 2 56 38 55 1 57 39 40 1 58 41 42 1 59 42 43 2 60 42 44 1 61 46 48 1 62 49 50 1 63 51 52 1 64 55 56 1 65 57 10 1 66 1 58 1 67 2 59 1 68 3 60 1 69 4 61 1 70 7 62 1 71 10 63 1 72 11 64 1 73 11 65 1 74 12 66 1 75 13 67 1 76 15 68 1 77 15 69 1 78 16 70 1 79 16 71 1 80 21 72 1 81 22 73 1 82 27 74 1 83 29 75 1 84 31 76 1 85 32 77 1 86 33 78 1 87 33 79 1 88 34 80 1 89 35 81 1 90 36 82 1 91 36 83 1 92 37 84 1 93 37 85 1 94 39 86 1 95 39 87 1 96 40 88 1 97 40 89 1 98 40 90 1 99 44 91 1 100 44 92 1 101 44 93 1 102 45 94 1 103 45 95 1 104 45 96 1 105 48 97 1 106 48 98 1 107 48 99 1 108 50 100 1 109 50 101 1 110 50 102 1 111 51 103 1 112 51 104 1 113 52 105 1 114 52 106 1 115 52 107 1 116 53 108 1 117 56 109 1 118 56 110 1 119 56 111 1 120 57 112 1 121 57 113 1 @MOLECULE FDBD00246 155 161 0 0 0 SMALL USER_CHARGES @ATOM 1 O 8.0806 5.0245 -4.1491 O.3 1 UNK -0.3891 2 O1 6.1467 1.3789 -1.4437 O.2 1 UNK -0.2734 3 O2 8.6714 3.2520 -0.2120 O.2 1 UNK -0.2736 4 O3 3.4919 -4.8364 -4.3574 O.3 1 UNK -0.3902 5 O4 5.1138 4.5717 0.7226 O.3 1 UNK -0.3897 6 O5 11.2973 0.3768 -1.1719 O.3 1 UNK -0.3718 7 O6 8.7697 -1.0271 -1.0137 O.3 1 UNK -0.3875 8 O7 2.1488 0.2331 -3.0102 O.2 1 UNK -0.2738 9 O8 5.0660 -0.9581 -1.1994 O.2 1 UNK -0.2734 10 O9 1.3237 -1.5958 1.4706 O.3 1 UNK -0.3865 11 O10 1.6403 2.4803 -0.3637 O.2 1 UNK -0.2737 12 O11 3.1542 -3.9257 0.5823 O.3 1 UNK -0.3897 13 O12 1.7779 0.3009 3.5681 O.3 1 UNK -0.3845 14 O13 5.1689 -0.6739 1.5717 O.2 1 UNK -0.2738 15 O14 7.8628 1.8261 4.5455 O.2 1 UNK -0.2702 16 O15 -4.1880 1.6349 1.8625 O.3 1 UNK -0.5068 17 O16 21.1939 0.5372 -2.0542 O.3 1 UNK -0.4920 18 N 6.4508 3.5623 -1.8650 N.am 1 UNK -0.2855 19 N1 3.9321 -2.6934 -2.0512 N.am 1 UNK -0.2858 20 N2 9.3755 1.6594 -1.6559 N.am 1 UNK -0.2866 21 N3 3.6470 1.4795 -0.6873 N.am 1 UNK -0.3003 22 N4 2.3002 -0.9071 -1.0491 N.am 1 UNK -0.3003 23 N5 6.4854 -2.2355 0.5720 N.am 1 UNK -0.3003 24 N6 7.1845 0.3674 2.9976 N.am 1 UNK -0.2999 25 C 7.2556 5.7184 -1.9987 C.3 1 UNK 0.0002 26 C1 8.2269 4.7797 -2.7465 C.3 1 UNK 0.0862 27 C2 7.7820 3.3417 -2.3970 C.3 1 UNK 0.1283 28 C3 5.9499 4.9198 -1.8205 C.3 1 UNK 0.0206 29 C4 7.8291 6.0458 -0.6072 C.3 1 UNK -0.0586 30 C5 5.7234 2.5221 -1.3910 C.2 1 UNK 0.2391 31 C6 8.6566 2.7499 -1.3247 C.2 1 UNK 0.2380 32 C7 4.3624 2.7468 -0.7758 C.3 1 UNK 0.1254 33 C8 3.2727 -1.8561 -3.0394 C.3 1 UNK 0.1047 34 C9 2.2852 -2.8472 -3.6843 C.3 1 UNK 0.0018 35 C10 2.7396 -4.2670 -3.2833 C.3 1 UNK 0.0731 36 C11 3.6552 -4.1152 -2.0537 C.3 1 UNK 0.0416 37 C12 4.4919 3.2852 0.6682 C.3 1 UNK 0.0792 38 C13 10.1193 0.9693 -0.6180 C.3 1 UNK 0.1476 39 C14 1.6701 0.1229 -0.2422 C.3 1 UNK 0.1282 40 C15 2.5131 -0.7405 -2.3705 C.2 1 UNK 0.2343 41 C16 4.7711 -2.1404 -1.1417 C.2 1 UNK 0.2391 42 C17 9.2290 -0.1285 -0.0001 C.3 1 UNK 0.0998 43 C18 2.3196 1.4684 -0.4402 C.2 1 UNK 0.2367 44 C19 5.3627 -2.9575 -0.0163 C.3 1 UNK 0.1254 45 C20 1.9162 -0.3180 1.2175 C.3 1 UNK 0.1119 46 C21 8.0187 0.5099 0.7064 C.3 1 UNK 0.0042 47 C22 5.2766 2.2966 1.5520 C.3 1 UNK -0.0367 48 C23 7.4997 -0.4220 1.8186 C.3 1 UNK 0.1021 49 C24 4.2996 -3.2278 1.0766 C.3 1 UNK 0.0792 50 C25 1.4355 0.7276 2.2465 C.3 1 UNK 0.1082 51 C26 6.2738 -1.1232 1.3096 C.2 1 UNK 0.2341 52 C27 4.9099 -4.0070 2.2579 C.3 1 UNK -0.0367 53 C28 -0.0688 0.9612 2.1423 C.ar 1 UNK -0.0164 54 C29 8.1514 1.0502 3.6492 C.2 1 UNK 0.2447 55 C30 -0.5456 2.1838 1.6632 C.ar 1 UNK -0.0526 56 C31 -0.9681 -0.0384 2.5237 C.ar 1 UNK -0.0526 57 C32 9.6133 0.8945 3.2905 C.ar 1 UNK 0.0367 58 C33 -1.9209 2.4065 1.5630 C.ar 1 UNK -0.0198 59 C34 -2.3436 0.1845 2.4250 C.ar 1 UNK -0.0198 60 C35 -2.8195 1.4089 1.9497 C.ar 1 UNK 0.1169 61 C36 10.4867 1.9713 3.4684 C.ar 1 UNK -0.0491 62 C37 10.1097 -0.3090 2.7821 C.ar 1 UNK -0.0491 63 C38 11.7954 1.8993 2.9840 C.ar 1 UNK -0.0533 64 C39 11.4209 -0.3865 2.3076 C.ar 1 UNK -0.0533 65 C40 12.2512 0.7364 2.3559 C.ar 1 UNK -0.0178 66 C41 13.5993 0.6921 1.7411 C.ar 1 UNK -0.0178 67 C42 14.4429 1.8050 1.8019 C.ar 1 UNK -0.0535 68 C43 14.0356 -0.4646 1.0887 C.ar 1 UNK -0.0535 69 C44 15.6981 1.7708 1.1897 C.ar 1 UNK -0.0535 70 C45 15.2925 -0.5005 0.4797 C.ar 1 UNK -0.0535 71 C46 16.1266 0.6205 0.5209 C.ar 1 UNK -0.0178 72 C47 17.4534 0.5901 -0.1395 C.ar 1 UNK -0.0177 73 C48 17.9407 -0.5993 -0.6889 C.ar 1 UNK -0.0506 74 C49 18.2271 1.7516 -0.2183 C.ar 1 UNK -0.0506 75 C50 19.1888 -0.6258 -1.3155 C.ar 1 UNK -0.0194 76 C51 19.4706 1.7276 -0.8547 C.ar 1 UNK -0.0194 77 C52 19.9551 0.5403 -1.4096 C.ar 1 UNK 0.1205 78 C53 22.2587 -1.3547 -0.9433 C.3 1 UNK -0.0186 79 C54 21.7707 -0.7566 -2.2766 C.3 1 UNK 0.0896 80 C55 23.0832 -2.6235 -1.2271 C.3 1 UNK -0.0502 81 C56 23.6722 -3.1603 0.0902 C.3 1 UNK -0.0558 82 C57 24.5435 -4.3956 -0.2032 C.3 1 UNK -0.0653 83 H 8.3639 5.9301 -4.3505 H 1 UNK 0.2099 84 H1 2.9210 -4.9348 -5.1354 H 1 UNK 0.2098 85 H2 4.6194 5.1936 0.1661 H 1 UNK 0.2099 86 H3 11.8555 1.0688 -1.5598 H 1 UNK 0.2119 87 H4 9.5319 -1.4293 -1.4588 H 1 UNK 0.2100 88 H5 1.6400 -2.2348 0.8129 H 1 UNK 0.2100 89 H6 2.7717 -3.4337 -0.1610 H 1 UNK 0.2099 90 H7 2.7354 0.1555 3.6230 H 1 UNK 0.2103 91 H8 -4.5079 2.4559 1.5438 H 1 UNK 0.2921 92 H9 9.3959 1.3364 -2.5857 H 1 UNK 0.1513 93 H10 4.1321 0.6313 -0.8078 H 1 UNK 0.1496 94 H11 2.5791 -1.7485 -0.6206 H 1 UNK 0.1496 95 H12 7.4038 -2.5609 0.4307 H 1 UNK 0.1496 96 H13 6.2567 0.4050 3.3249 H 1 UNK 0.1498 97 H14 7.1015 6.6322 -2.5335 H 1 UNK 0.0339 98 H15 9.2508 4.9320 -2.4758 H 1 UNK 0.0620 99 H16 7.8295 2.6698 -3.2284 H 1 UNK 0.0623 100 H17 5.4816 5.1357 -0.8830 H 1 UNK 0.0468 101 H18 5.1962 5.1369 -2.5483 H 1 UNK 0.0468 102 H19 7.9870 5.1377 -0.0638 H 1 UNK 0.0234 103 H20 7.1388 6.6653 -0.0737 H 1 UNK 0.0234 104 H21 8.7599 6.5619 -0.7175 H 1 UNK 0.0234 105 H22 3.8433 3.4505 -1.3925 H 1 UNK 0.0621 106 H23 3.9468 -1.3894 -3.7269 H 1 UNK 0.0597 107 H24 2.3035 -2.7431 -4.7491 H 1 UNK 0.0313 108 H25 1.2856 -2.6593 -3.3519 H 1 UNK 0.0313 109 H26 1.9014 -4.8960 -3.0673 H 1 UNK 0.0610 110 H27 3.1534 -4.4142 -1.1572 H 1 UNK 0.0490 111 H28 4.5344 -4.7237 -2.0954 H 1 UNK 0.0490 112 H29 3.4946 3.3896 1.0415 H 1 UNK 0.0614 113 H30 10.4058 1.6701 0.1381 H 1 UNK 0.0832 114 H31 0.6373 0.2257 -0.5024 H 1 UNK 0.0622 115 H32 9.8102 -0.6746 0.7133 H 1 UNK 0.0637 116 H33 5.6978 -3.8933 -0.4124 H 1 UNK 0.0621 117 H34 2.9760 -0.4017 1.3392 H 1 UNK 0.0646 118 H35 7.2395 0.6759 -0.0079 H 1 UNK 0.0314 119 H36 8.3191 1.4400 1.1419 H 1 UNK 0.0314 120 H37 6.2730 2.1950 1.1755 H 1 UNK 0.0255 121 H38 4.7912 1.3431 1.5383 H 1 UNK 0.0255 122 H39 5.3105 2.6651 2.5560 H 1 UNK 0.0255 123 H40 8.2411 -1.1464 2.0842 H 1 UNK 0.0595 124 H41 3.9696 -2.2665 1.4111 H 1 UNK 0.0614 125 H42 1.9258 1.6545 2.0334 H 1 UNK 0.0670 126 H43 5.2387 -4.9674 1.9198 H 1 UNK 0.0255 127 H44 4.1717 -4.1315 3.0224 H 1 UNK 0.0255 128 H45 5.7430 -3.4630 2.6516 H 1 UNK 0.0255 129 H46 0.1184 2.9226 1.3833 H 1 UNK 0.0622 130 H47 -0.6159 -0.9413 2.8783 H 1 UNK 0.0622 131 H48 -2.2731 3.3075 1.2035 H 1 UNK 0.0654 132 H49 -3.0078 -0.5548 2.7030 H 1 UNK 0.0654 133 H50 10.1645 2.8206 3.9582 H 1 UNK 0.0625 134 H51 9.5044 -1.1445 2.7572 H 1 UNK 0.0625 135 H52 12.4280 2.7077 3.0903 H 1 UNK 0.0624 136 H53 11.7772 -1.2744 1.9207 H 1 UNK 0.0624 137 H54 14.1373 2.6551 2.3009 H 1 UNK 0.0624 138 H55 13.4259 -1.2966 1.0567 H 1 UNK 0.0624 139 H56 16.3123 2.5991 1.2314 H 1 UNK 0.0624 140 H57 15.6062 -1.3575 -0.0022 H 1 UNK 0.0624 141 H58 17.3761 -1.4612 -0.6313 H 1 UNK 0.0625 142 H59 17.8784 2.6304 0.1953 H 1 UNK 0.0625 143 H60 19.5469 -1.5094 -1.7106 H 1 UNK 0.0654 144 H61 20.0336 2.5904 -0.9152 H 1 UNK 0.0654 145 H62 21.4156 -1.6050 -0.3339 H 1 UNK 0.0298 146 H63 22.8667 -0.6391 -0.4303 H 1 UNK 0.0298 147 H64 22.5992 -0.6642 -2.9474 H 1 UNK 0.0696 148 H65 21.0299 -1.4023 -2.6999 H 1 UNK 0.0696 149 H66 23.8784 -2.3879 -1.9032 H 1 UNK 0.0266 150 H67 22.4513 -3.3683 -1.6641 H 1 UNK 0.0266 151 H68 22.8766 -3.4338 0.7514 H 1 UNK 0.0263 152 H69 24.2716 -2.4016 0.5484 H 1 UNK 0.0263 153 H70 23.9440 -5.1543 -0.6614 H 1 UNK 0.0230 154 H71 24.9529 -4.7689 0.7122 H 1 UNK 0.0230 155 H72 25.3391 -4.1220 -0.8643 H 1 UNK 0.0230 @BOND 1 30 2 2 2 31 3 2 3 40 8 2 4 41 9 2 5 43 11 2 6 51 14 2 7 54 15 2 8 60 16 1 9 77 17 1 10 17 79 1 11 27 18 1 12 18 28 1 13 18 30 am 14 19 33 1 15 19 36 1 16 41 19 am 17 20 31 am 18 38 20 1 19 32 21 1 20 43 21 am 21 22 39 1 22 40 22 am 23 23 44 1 24 51 23 am 25 54 24 am 26 26 25 1 27 25 28 1 28 25 29 1 29 26 1 1 30 27 26 1 31 31 27 1 32 30 32 1 33 32 37 1 34 33 34 1 35 33 40 1 36 35 34 1 37 35 4 1 38 36 35 1 39 37 5 1 40 37 47 1 41 38 6 1 42 42 38 1 43 39 43 1 44 39 45 1 45 44 41 1 46 42 7 1 47 46 42 1 48 44 49 1 49 45 10 1 50 45 50 1 51 48 46 1 52 24 48 1 53 48 51 1 54 49 12 1 55 49 52 1 56 50 13 1 57 50 53 1 58 53 55 ar 59 53 56 ar 60 57 54 1 61 55 58 ar 62 56 59 ar 63 61 57 ar 64 62 57 ar 65 58 60 ar 66 59 60 ar 67 63 61 ar 68 64 62 ar 69 65 63 ar 70 65 64 ar 71 66 65 1 72 67 66 ar 73 68 66 ar 74 69 67 ar 75 70 68 ar 76 71 69 ar 77 71 70 ar 78 72 71 1 79 73 72 ar 80 72 74 ar 81 75 73 ar 82 74 76 ar 83 75 77 ar 84 76 77 ar 85 79 78 1 86 78 80 1 87 80 81 1 88 81 82 1 89 1 83 1 90 4 84 1 91 5 85 1 92 6 86 1 93 7 87 1 94 10 88 1 95 12 89 1 96 13 90 1 97 16 91 1 98 20 92 1 99 21 93 1 100 22 94 1 101 23 95 1 102 24 96 1 103 25 97 1 104 26 98 1 105 27 99 1 106 28 100 1 107 28 101 1 108 29 102 1 109 29 103 1 110 29 104 1 111 32 105 1 112 33 106 1 113 34 107 1 114 34 108 1 115 35 109 1 116 36 110 1 117 36 111 1 118 37 112 1 119 38 113 1 120 39 114 1 121 42 115 1 122 44 116 1 123 45 117 1 124 46 118 1 125 46 119 1 126 47 120 1 127 47 121 1 128 47 122 1 129 48 123 1 130 49 124 1 131 50 125 1 132 52 126 1 133 52 127 1 134 52 128 1 135 55 129 1 136 56 130 1 137 58 131 1 138 59 132 1 139 61 133 1 140 62 134 1 141 63 135 1 142 64 136 1 143 67 137 1 144 68 138 1 145 69 139 1 146 70 140 1 147 73 141 1 148 74 142 1 149 75 143 1 150 76 144 1 151 78 145 1 152 78 146 1 153 79 147 1 154 79 148 1 155 80 149 1 156 80 150 1 157 81 151 1 158 81 152 1 159 82 153 1 160 82 154 1 161 82 155 1 @MOLECULE FDBD00247 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C 13.4774 -8.4765 -0.1989 C.2 1 UNK 0.3234 2 C1 12.6903 -7.1805 -0.2250 C.ar 1 UNK 0.0867 3 C2 12.9986 -6.1151 0.6257 C.ar 1 UNK 0.0464 4 N 14.1150 -6.1417 1.3797 N.pl3 1 UNK -0.3104 5 N1 14.7508 -8.4860 -0.1078 N.2 1 UNK -0.0395 6 C3 15.3084 -6.3024 0.7740 C.ar 1 UNK 0.0829 7 C4 15.5755 -7.4204 -0.0246 C.ar 1 UNK 0.1988 8 C5 12.1562 -5.0029 0.7014 C.ar 1 UNK -0.0397 9 C6 11.0500 -4.8986 -0.1446 C.ar 1 UNK -0.0600 10 C7 10.7980 -5.9080 -1.0760 C.ar 1 UNK -0.0608 11 C8 11.6146 -7.0408 -1.1080 C.ar 1 UNK -0.0451 12 C9 16.7702 -7.4649 -0.7485 C.ar 1 UNK 0.0093 13 C10 17.7269 -6.4562 -0.6146 C.ar 1 UNK 0.0452 14 C11 17.4949 -5.3895 0.2559 C.ar 1 UNK -0.0414 15 C12 16.2855 -5.3191 0.9505 C.ar 1 UNK -0.0349 16 N2 12.8177 -9.6030 -0.2754 N.pl3 1 UNK -0.2097 17 C13 11.3662 -9.6496 -0.3367 C.3 1 UNK 0.1204 18 C14 10.8409 -10.5643 0.7884 C.3 1 UNK 0.0049 19 N3 11.5112 -11.8761 0.7525 N.4 1 UNK 0.2384 20 C15 12.9758 -11.7569 0.8645 C.3 1 UNK 0.0049 21 C16 13.5421 -10.8624 -0.2572 C.3 1 UNK 0.1204 22 Cl 19.2133 -6.5307 -1.5338 Cl 1 UNK -0.0834 23 C17 11.1273 -12.6397 -0.4451 C.3 1 UNK -0.0428 24 H 14.0599 -6.0453 2.3579 H 1 UNK 0.1523 25 H1 12.3523 -4.2554 1.3854 H 1 UNK 0.0636 26 H2 10.4231 -4.0812 -0.0819 H 1 UNK 0.0618 27 H3 10.0116 -5.8174 -1.7381 H 1 UNK 0.0618 28 H4 11.4211 -7.7868 -1.7943 H 1 UNK 0.0627 29 H5 16.9478 -8.2533 -1.3903 H 1 UNK 0.0676 30 H6 18.2119 -4.6585 0.3850 H 1 UNK 0.0633 31 H7 16.1121 -4.5352 1.5989 H 1 UNK 0.0638 32 H8 11.0602 -10.0377 -1.2858 H 1 UNK 0.0780 33 H9 10.9691 -8.6637 -0.2137 H 1 UNK 0.0780 34 H10 9.7876 -10.7051 0.6630 H 1 UNK 0.0852 35 H11 11.0452 -10.1006 1.7308 H 1 UNK 0.0852 36 H12 11.1923 -12.3946 1.5710 H 1 UNK 0.2033 37 H13 13.4133 -12.7306 0.7907 H 1 UNK 0.0852 38 H14 13.2116 -11.3121 1.8086 H 1 UNK 0.0852 39 H15 14.5801 -10.6757 -0.0764 H 1 UNK 0.0780 40 H16 13.4307 -11.3549 -1.2006 H 1 UNK 0.0780 41 H17 11.4508 -12.1165 -1.3206 H 1 UNK 0.0778 42 H18 10.0636 -12.7531 -0.4700 H 1 UNK 0.0778 43 H19 11.5883 -13.6049 -0.4157 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 5 2 3 1 16 1 4 2 3 ar 5 2 11 ar 6 3 4 1 7 3 8 ar 8 4 6 1 9 5 7 1 10 6 7 ar 11 6 15 ar 12 7 12 ar 13 8 9 ar 14 9 10 ar 15 10 11 ar 16 12 13 ar 17 13 14 ar 18 13 22 1 19 14 15 ar 20 16 17 1 21 16 21 1 22 17 18 1 23 18 19 1 24 19 20 1 25 19 23 1 26 20 21 1 27 4 24 1 28 8 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 12 29 1 33 14 30 1 34 15 31 1 35 17 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 23 41 1 45 23 42 1 46 23 43 1 @MOLECULE FDBD00248 106 107 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.1281 4.0590 -1.8354 O.3 1 UNK -0.4711 2 Al 3.8455 5.2371 -1.4733 Al 1 UNK 0.9372 3 O1 4.2381 6.7656 -0.6482 O.3 1 UNK -0.4711 4 O2 2.1765 4.8607 -1.9500 O.3 1 UNK -0.2883 5 S 1.2343 5.5812 -1.0331 S.O2 1 UNK 0.1860 6 O3 1.1207 6.9578 -1.4755 O.2 1 UNK -0.1203 7 O4 1.6109 5.2885 0.3370 O.2 1 UNK -0.1203 8 O5 -0.0377 4.8527 -1.3580 O.3 1 UNK -0.2150 9 C -1.1049 5.3464 -0.5448 C.3 1 UNK 0.1076 10 C1 -2.3733 4.5043 -0.7687 C.3 1 UNK 0.1183 11 O6 -2.1159 3.1629 -0.3325 O.3 1 UNK -0.3401 12 C2 -3.2690 2.3365 -0.5380 C.3 1 UNK 0.1940 13 O7 -2.9907 0.9745 -0.1979 O.3 1 UNK -0.3121 14 C3 -2.1807 0.3324 -1.1953 C.3 1 UNK 0.2325 15 C4 -0.7523 0.9018 -1.2570 C.3 1 UNK 0.1354 16 O8 -0.1833 0.8810 0.0553 O.3 1 UNK -0.2122 17 S1 1.2697 1.2474 -0.0033 S.O2 1 UNK 0.1861 18 O9 1.4025 2.5701 -0.5789 O.2 1 UNK -0.1203 19 O10 2.0138 0.1358 -0.5633 O.2 1 UNK -0.1203 20 O11 1.5701 1.3350 1.4624 O.3 1 UNK -0.2883 21 Al1 3.2416 1.9242 1.6725 Al 1 UNK 0.9372 22 O12 3.7894 3.3776 0.8023 O.3 1 UNK -0.4711 23 O13 4.3634 1.0589 2.7536 O.3 1 UNK -0.4711 24 O14 -2.8122 0.3348 -2.4807 O.3 1 UNK -0.3099 25 C5 -3.9523 -0.5311 -2.3977 C.3 1 UNK 0.2224 26 O15 -5.0547 0.2468 -1.9092 O.3 1 UNK -0.1828 27 S2 -6.3342 -0.5149 -1.6920 S.O2 1 UNK 0.1884 28 O16 -6.4730 -1.5375 -2.7118 O.2 1 UNK -0.1203 29 O17 -7.4034 0.4435 -1.4926 O.2 1 UNK -0.1203 30 O18 -6.0413 -1.1738 -0.3764 O.3 1 UNK -0.2883 31 Al2 -7.4870 -2.0804 0.1827 Al 1 UNK 0.9372 32 O19 -7.3331 -3.7478 0.7897 O.3 1 UNK -0.4711 33 O20 -9.0908 -1.3107 0.1363 O.3 1 UNK -0.4711 34 C6 -3.5418 -1.5973 -1.3588 C.3 1 UNK 0.1758 35 O21 -3.5133 -2.9147 -1.9095 O.3 1 UNK -0.2063 36 S3 -4.3036 -3.8619 -1.0495 S.O2 1 UNK 0.1864 37 O22 -4.0515 -3.5958 0.3556 O.2 1 UNK -0.1203 38 O23 -5.6665 -3.9114 -1.5398 O.2 1 UNK -0.1203 39 O24 -3.6218 -5.1459 -1.4136 O.3 1 UNK -0.2883 40 Al3 -4.1979 -6.4249 -0.3211 Al 1 UNK 0.9372 41 O25 -5.8722 -6.4173 0.2768 O.3 1 UNK -0.4711 42 O26 -3.0795 -7.7194 0.1706 O.3 1 UNK -0.4711 43 C7 -2.1414 -1.1700 -0.8927 C.3 1 UNK 0.1787 44 O27 -1.9795 -1.4220 0.5051 O.3 1 UNK -0.2059 45 S4 -0.9943 -2.5327 0.7283 S.O2 1 UNK 0.1864 46 O28 -1.3522 -3.6823 -0.0816 O.2 1 UNK -0.1203 47 O29 0.3469 -1.9866 0.6544 O.2 1 UNK -0.1203 48 O30 -1.3051 -2.8473 2.1602 O.3 1 UNK -0.2883 49 Al4 -0.5415 -4.4118 2.5833 Al 1 UNK 0.9372 50 O31 -1.2342 -5.9289 1.9425 O.3 1 UNK -0.4711 51 O32 0.8971 -4.4654 3.6282 O.3 1 UNK -0.4711 52 C8 -4.4321 2.8228 0.3479 C.3 1 UNK 0.1711 53 O33 -5.5186 1.8987 0.1876 O.3 1 UNK -0.2064 54 S5 -6.6155 1.9541 1.2176 S.O2 1 UNK 0.1864 55 O34 -7.1091 0.6083 1.4307 O.2 1 UNK -0.1203 56 O35 -6.2036 2.7485 2.3607 O.2 1 UNK -0.1203 57 O36 -7.6551 2.7094 0.4478 O.3 1 UNK -0.2883 58 Al5 -9.1777 2.6847 1.3569 Al 1 UNK 0.9372 59 C9 -4.7946 4.2502 -0.1095 C.3 1 UNK 0.1536 60 O37 -5.8622 4.7828 0.6806 O.3 1 UNK -0.2087 61 S6 -6.8459 5.5668 -0.1425 S.O2 1 UNK 0.1863 62 O38 -7.2171 4.7994 -1.3169 O.2 1 UNK -0.1203 63 O39 -6.3947 6.9362 -0.2854 O.2 1 UNK -0.1203 64 O40 -7.9974 5.5489 0.8161 O.3 1 UNK -0.2883 65 Al6 -9.4578 6.1045 -0.0234 Al 1 UNK 0.9372 66 O41 -10.9905 5.2426 0.2466 O.3 1 UNK -0.4711 67 O42 -9.3920 7.5046 -1.1200 O.3 1 UNK -0.4711 68 C10 -3.5316 5.1209 0.0420 C.3 1 UNK 0.1490 69 O43 -3.7786 6.4604 -0.3922 O.3 1 UNK -0.2089 70 S7 -3.5972 7.4173 0.7513 S.O2 1 UNK 0.1863 71 O44 -4.5361 7.0891 1.8076 O.2 1 UNK -0.1203 72 O45 -2.1836 7.5381 1.0516 O.2 1 UNK -0.1203 73 O46 -4.0522 8.6814 0.0870 O.3 1 UNK -0.2883 74 Al7 -4.0121 10.0042 1.2779 Al 1 UNK 0.9372 75 O47 -5.4981 10.9291 1.6105 O.3 1 UNK -0.4711 76 O48 -2.5027 10.4012 2.1314 O.3 1 UNK -0.4711 77 O49 -9.4542 3.8877 2.6373 O.3 1 UNK -0.4711 78 O50 -10.4149 1.4600 0.9917 O.3 1 UNK -0.4711 79 H 5.9791 4.3999 -1.5184 H 1 UNK 0.1687 80 H1 5.1902 6.7993 -0.4659 H 1 UNK 0.1687 81 H2 -1.3058 6.3648 -0.8045 H 1 UNK 0.0611 82 H3 -0.8193 5.2827 0.4844 H 1 UNK 0.0611 83 H4 -2.6418 4.4921 -1.8044 H 1 UNK 0.0648 84 H5 -3.5332 2.4010 -1.5729 H 1 UNK 0.0939 85 H6 -0.7831 1.9085 -1.6183 H 1 UNK 0.0640 86 H7 -0.1558 0.3084 -1.9181 H 1 UNK 0.0640 87 H8 3.0624 3.7239 0.2615 H 1 UNK 0.1687 88 H9 3.9105 0.2961 3.1460 H 1 UNK 0.1687 89 H10 -4.2374 -0.9749 -3.3286 H 1 UNK 0.0962 90 H11 -6.4033 -4.0213 0.7513 H 1 UNK 0.1687 91 H12 -9.0076 -0.4110 -0.2166 H 1 UNK 0.1687 92 H13 -4.2486 -1.6462 -0.5570 H 1 UNK 0.0702 93 H14 -6.3413 -5.6492 -0.0850 H 1 UNK 0.1687 94 H15 -2.2140 -7.5731 -0.2423 H 1 UNK 0.1687 95 H16 -1.3308 -1.6872 -1.3621 H 1 UNK 0.0705 96 H17 -2.0088 -5.7249 1.3955 H 1 UNK 0.1687 97 H18 1.1422 -3.5634 3.8875 H 1 UNK 0.1687 98 H19 -4.1813 2.8586 1.3875 H 1 UNK 0.0700 99 H20 -5.1258 4.2379 -1.1269 H 1 UNK 0.0677 100 H21 -10.8454 4.5118 0.8677 H 1 UNK 0.1687 101 H22 -8.4861 7.8502 -1.1492 H 1 UNK 0.1687 102 H23 -3.2625 5.1517 1.0771 H 1 UNK 0.0676 103 H24 -6.2221 10.5851 1.0642 H 1 UNK 0.1687 104 H25 -1.7970 9.8058 1.8342 H 1 UNK 0.1687 105 H26 -8.6840 4.4738 2.7020 H 1 UNK 0.1687 106 H27 -10.1025 0.8893 0.2723 H 1 UNK 0.1687 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 6 5 7 2 7 5 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 68 1 12 11 12 1 13 12 13 1 14 12 52 1 15 13 14 1 16 14 15 1 17 14 24 1 18 14 43 1 19 15 16 1 20 16 17 1 21 17 18 2 22 17 19 2 23 17 20 1 24 20 21 1 25 21 22 1 26 21 23 1 27 24 25 1 28 25 26 1 29 25 34 1 30 26 27 1 31 27 28 2 32 27 29 2 33 27 30 1 34 30 31 1 35 31 32 1 36 31 33 1 37 34 35 1 38 34 43 1 39 35 36 1 40 36 37 2 41 36 38 2 42 36 39 1 43 39 40 1 44 40 41 1 45 40 42 1 46 43 44 1 47 44 45 1 48 45 46 2 49 45 47 2 50 45 48 1 51 48 49 1 52 49 50 1 53 49 51 1 54 52 53 1 55 52 59 1 56 53 54 1 57 54 55 2 58 54 56 2 59 54 57 1 60 57 58 1 61 58 77 1 62 58 78 1 63 59 60 1 64 59 68 1 65 60 61 1 66 61 62 2 67 61 63 2 68 61 64 1 69 64 65 1 70 65 66 1 71 65 67 1 72 68 69 1 73 69 70 1 74 70 71 2 75 70 72 2 76 70 73 1 77 73 74 1 78 74 75 1 79 74 76 1 80 1 79 1 81 3 80 1 82 9 81 1 83 9 82 1 84 10 83 1 85 12 84 1 86 15 85 1 87 15 86 1 88 22 87 1 89 23 88 1 90 25 89 1 91 32 90 1 92 33 91 1 93 34 92 1 94 41 93 1 95 42 94 1 96 43 95 1 97 50 96 1 98 51 97 1 99 52 98 1 100 59 99 1 101 66 100 1 102 67 101 1 103 68 102 1 104 75 103 1 105 76 104 1 106 77 105 1 107 78 106 1 @MOLECULE FDBD00249 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5131 -1.1100 0.0602 O.3 1 UNK -0.3576 2 N 4.1935 -1.2932 0.1429 N.4 1 UNK 0.2325 3 N1 0.0896 2.0443 1.1274 N.ar 1 UNK -0.2566 4 C -0.4700 -0.2597 0.6346 C.3 1 UNK 0.1333 5 C1 -1.8725 -0.7085 0.2049 C.ar 1 UNK -0.0103 6 C2 -0.1724 1.1656 0.1576 C.ar 1 UNK 0.0771 7 C3 -0.3111 -0.4867 2.1514 C.3 1 UNK -0.0259 8 C4 1.8263 -0.7199 0.4399 C.3 1 UNK 0.0891 9 C5 2.8237 -1.6678 -0.2068 C.3 1 UNK -0.0084 10 C6 -2.9550 0.0147 0.6448 C.ar 1 UNK -0.0555 11 C7 -1.9877 -1.8146 -0.6024 C.ar 1 UNK -0.0555 12 C8 -0.2004 1.4084 -1.1870 C.ar 1 UNK -0.0372 13 C9 -4.2303 -0.3932 0.2539 C.ar 1 UNK -0.0614 14 C10 -3.2631 -2.2224 -0.9932 C.ar 1 UNK -0.0614 15 C11 0.0741 2.7114 -1.5870 C.ar 1 UNK -0.0585 16 C12 -4.3845 -1.5116 -0.5651 C.ar 1 UNK -0.0617 17 C13 4.4711 0.0796 -0.2781 C.3 1 UNK -0.0433 18 C14 5.1479 -2.2180 -0.4675 C.3 1 UNK -0.0433 19 C15 0.3514 3.3001 0.7007 C.ar 1 UNK 0.0280 20 C16 0.3562 3.6814 -0.6314 C.ar 1 UNK -0.0436 21 H 4.2946 -1.3470 1.1564 H 1 UNK 0.2028 22 H1 -0.5392 -1.5056 2.3854 H 1 UNK 0.0265 23 H2 -0.9801 0.1592 2.6807 H 1 UNK 0.0265 24 H3 0.6963 -0.2712 2.4407 H 1 UNK 0.0265 25 H4 1.9223 -0.7680 1.5045 H 1 UNK 0.0614 26 H5 2.0156 0.2829 0.1182 H 1 UNK 0.0614 27 H6 2.6339 -2.6640 0.1345 H 1 UNK 0.0837 28 H7 2.7122 -1.6122 -1.2695 H 1 UNK 0.0837 29 H8 -2.8274 0.8405 1.2504 H 1 UNK 0.0621 30 H9 -1.1500 -2.3316 -0.9123 H 1 UNK 0.0621 31 H10 -0.4140 0.6641 -1.8692 H 1 UNK 0.0636 32 H11 -5.0599 0.1326 0.5707 H 1 UNK 0.0618 33 H12 -3.3771 -3.0500 -1.5991 H 1 UNK 0.0618 34 H13 0.0685 2.9577 -2.5892 H 1 UNK 0.0619 35 H14 -5.3281 -1.8133 -0.8544 H 1 UNK 0.0618 36 H15 4.3694 0.1543 -1.3406 H 1 UNK 0.0777 37 H16 5.4686 0.3444 0.0043 H 1 UNK 0.0777 38 H17 3.7783 0.7445 0.1941 H 1 UNK 0.0777 39 H18 5.0555 -2.1744 -1.5326 H 1 UNK 0.0777 40 H19 4.9442 -3.2135 -0.1323 H 1 UNK 0.0777 41 H20 6.1423 -1.9427 -0.1842 H 1 UNK 0.0777 42 H21 0.5606 4.0191 1.4109 H 1 UNK 0.0829 43 H22 0.5626 4.6546 -0.9057 H 1 UNK 0.0633 @BOND 1 1 4 1 2 1 8 1 3 2 9 1 4 2 17 1 5 2 18 1 6 3 6 ar 7 3 19 ar 8 4 5 1 9 4 6 1 10 4 7 1 11 5 10 ar 12 5 11 ar 13 6 12 ar 14 8 9 1 15 10 13 ar 16 11 14 ar 17 12 15 ar 18 13 16 ar 19 14 16 ar 20 15 20 ar 21 19 20 ar 22 2 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 20 43 1 @MOLECULE FDBD00250 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6433 -0.7052 -0.2619 O.3 1 UNK -0.3760 2 O1 -6.1753 -0.1240 0.9199 O.2 1 UNK -0.2927 3 C 2.1903 -0.3568 -0.2743 C.3 1 UNK 0.0136 4 C1 1.3715 0.9190 0.0245 C.3 1 UNK -0.0286 5 C2 -0.0561 0.8519 -0.5263 C.3 1 UNK -0.0339 6 C3 -0.7917 -0.3604 0.1165 C.3 1 UNK -0.0314 7 C4 3.5818 0.0623 0.2895 C.3 1 UNK 0.1319 8 C5 1.4872 -1.5446 0.4071 C.3 1 UNK -0.0433 9 C6 2.2850 2.0484 -0.4456 C.3 1 UNK -0.0458 10 C7 0.0173 -1.6738 -0.0326 C.3 1 UNK -0.0488 11 C8 -2.2456 -0.4903 -0.4332 C.3 1 UNK -0.0160 12 C9 3.7146 1.5361 -0.1737 C.3 1 UNK -0.0118 13 C10 -0.8375 2.1422 -0.2472 C.3 1 UNK -0.0460 14 C11 2.3218 -0.6718 -1.7938 C.3 1 UNK -0.0464 15 C12 -2.2466 2.0549 -0.8225 C.3 1 UNK -0.0308 16 C13 -2.9899 0.8352 -0.3370 C.2 1 UNK -0.0629 17 C14 -2.9981 -1.6234 0.2948 C.3 1 UNK -0.0392 18 C15 3.1034 -1.9423 -1.9986 C.3 1 UNK -0.0646 19 C16 3.6751 -0.0093 1.7611 C.1 1 UNK -0.0704 20 C17 -4.4947 -1.5890 0.0401 C.3 1 UNK 0.0104 21 C18 -4.2513 0.9552 0.1070 C.2 1 UNK -0.0197 22 C19 -5.0556 -0.2461 0.4286 C.2 1 UNK 0.1561 23 C20 3.7508 -0.0680 2.9576 C.1 1 UNK -0.1163 24 H 4.5985 -0.6701 -1.2302 H 1 UNK 0.2114 25 H1 1.1363 1.0746 1.0567 H 1 UNK 0.0310 26 H2 -0.0007 0.7337 -1.5883 H 1 UNK 0.0307 27 H3 -0.8678 -0.1748 1.1675 H 1 UNK 0.0309 28 H4 1.5196 -1.4034 1.4672 H 1 UNK 0.0272 29 H5 1.9980 -2.4400 0.1203 H 1 UNK 0.0272 30 H6 2.0935 2.9437 0.1082 H 1 UNK 0.0269 31 H7 2.1313 2.2903 -1.4765 H 1 UNK 0.0269 32 H8 -0.0037 -1.9693 -1.0608 H 1 UNK 0.0268 33 H9 -0.4397 -2.3987 0.6081 H 1 UNK 0.0268 34 H10 -2.1938 -0.7464 -1.4708 H 1 UNK 0.0349 35 H11 4.3013 1.5901 -1.0669 H 1 UNK 0.0303 36 H12 4.2002 2.1306 0.5718 H 1 UNK 0.0303 37 H13 -0.3252 2.9671 -0.6967 H 1 UNK 0.0271 38 H14 -0.9065 2.2800 0.8116 H 1 UNK 0.0271 39 H15 2.8282 0.1362 -2.2792 H 1 UNK 0.0269 40 H16 1.3436 -0.7942 -2.2097 H 1 UNK 0.0269 41 H17 -2.1805 2.0151 -1.8897 H 1 UNK 0.0310 42 H18 -2.7871 2.9186 -0.4958 H 1 UNK 0.0310 43 H19 -2.8273 -1.5274 1.3467 H 1 UNK 0.0275 44 H20 -2.6267 -2.5533 -0.0824 H 1 UNK 0.0275 45 H21 4.0838 -1.8285 -1.5853 H 1 UNK 0.0230 46 H22 3.1796 -2.1493 -3.0456 H 1 UNK 0.0230 47 H23 2.6023 -2.7519 -1.5105 H 1 UNK 0.0230 48 H24 -4.9700 -2.3522 0.6202 H 1 UNK 0.0345 49 H25 -4.6765 -1.7564 -1.0010 H 1 UNK 0.0345 50 H26 -4.6644 1.8935 0.2253 H 1 UNK 0.0652 51 H27 3.8135 -0.1166 3.9484 H 1 UNK 0.1229 @BOND 1 1 7 1 2 2 22 2 3 3 4 1 4 3 7 1 5 3 8 1 6 3 14 1 7 4 5 1 8 4 9 1 9 5 6 1 10 5 13 1 11 6 10 1 12 6 11 1 13 7 12 1 14 7 19 1 15 8 10 1 16 9 12 1 17 11 16 1 18 11 17 1 19 13 15 1 20 14 18 1 21 15 16 1 22 16 21 2 23 17 20 1 24 19 23 3 25 20 22 1 26 21 22 1 27 1 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 18 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 23 51 1 @MOLECULE FDBD00251 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3618 0.0602 -1.5274 O.3 1 UNK -0.3819 2 O1 -2.1939 2.0747 -0.0553 O.3 1 UNK -0.5033 3 O2 -3.6370 -0.2830 0.2306 O.3 1 UNK -0.5033 4 N 4.1403 0.3312 0.7225 N.4 1 UNK 0.2206 5 C 1.9844 -0.4416 -0.2384 C.3 1 UNK 0.1197 6 C1 0.4990 -0.3964 -0.1147 C.ar 1 UNK -0.0104 7 C2 2.6864 0.3826 0.8592 C.3 1 UNK -0.0045 8 C3 -0.1660 0.8295 -0.1423 C.ar 1 UNK -0.0107 9 C4 -0.2253 -1.5798 0.0291 C.ar 1 UNK -0.0523 10 C5 -1.5555 0.8718 -0.0261 C.ar 1 UNK 0.1586 11 C6 -1.6146 -1.5375 0.1452 C.ar 1 UNK -0.0162 12 C7 -2.2797 -0.3117 0.1176 C.ar 1 UNK 0.1582 13 H 1.9202 -0.4582 -2.2182 H 1 UNK 0.2105 14 H1 -1.6999 2.8650 -0.1521 H 1 UNK 0.2923 15 H2 -4.0914 0.5363 0.2130 H 1 UNK 0.2923 16 H3 4.5712 0.8854 1.4625 H 1 UNK 0.1995 17 H4 4.4099 0.7087 -0.1859 H 1 UNK 0.1995 18 H5 4.4547 -0.6364 0.7955 H 1 UNK 0.1995 19 H6 2.2932 -1.4595 -0.1226 H 1 UNK 0.0698 20 H7 2.3665 1.4011 0.7869 H 1 UNK 0.0842 21 H8 2.4244 -0.0333 1.8096 H 1 UNK 0.0842 22 H9 0.3699 1.7050 -0.2487 H 1 UNK 0.0659 23 H10 0.2668 -2.4867 0.0496 H 1 UNK 0.0622 24 H11 -2.1504 -2.4131 0.2515 H 1 UNK 0.0655 @BOND 1 1 5 1 2 2 10 1 3 3 12 1 4 4 7 1 5 5 6 1 6 5 7 1 7 6 8 ar 8 6 9 ar 9 8 10 ar 10 9 11 ar 11 10 12 ar 12 11 12 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 11 24 1 @MOLECULE FDBD00252 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.9703 -1.5983 -0.2593 P.3 1 UNK 0.1339 2 O 1.3178 0.3086 0.0336 O.3 1 UNK -0.3607 3 O1 1.4169 3.9351 -0.2312 O.3 1 UNK -0.3922 4 O2 3.3694 -1.4919 1.3033 O.3 1 UNK -0.3560 5 O3 4.3964 -1.7917 -0.9946 O.3 1 UNK -0.3560 6 O4 1.9408 -2.6384 -0.5867 O.2 1 UNK -0.4584 7 O5 -0.8148 -0.6258 1.9020 O.2 1 UNK -0.1731 8 N -1.5085 0.8428 0.2651 N.ar 1 UNK -0.0956 9 N1 -2.6007 -1.2517 0.6489 N.ar 1 UNK 0.0924 10 N2 -4.4291 -1.8878 -0.6399 N.pl3 1 UNK -0.2478 11 C 0.8049 1.6147 -0.2322 C.3 1 UNK 0.1406 12 C1 -0.4793 1.8321 0.5658 C.3 1 UNK 0.1792 13 C2 1.8933 2.6326 0.0930 C.3 1 UNK 0.0764 14 C3 2.5134 0.0676 -0.6907 C.3 1 UNK 0.1015 15 C4 -2.3912 1.1221 -0.7526 C.ar 1 UNK 0.1787 16 C5 -1.5984 -0.3593 0.9888 C.ar 1 UNK 0.6184 17 C6 -3.3611 0.2766 -1.0955 C.ar 1 UNK 0.0900 18 C7 -3.4402 -0.9873 -0.3178 C.ar 1 UNK 0.3160 19 H 2.1027 4.5902 -0.0277 H 1 UNK 0.2095 20 H1 -4.5059 -2.7336 -0.1419 H 1 UNK 0.2883 21 H2 -5.0600 -1.6864 -1.3684 H 1 UNK 0.2883 22 H3 0.5453 1.7320 -1.2636 H 1 UNK 0.0683 23 H4 -0.2468 1.7767 1.6088 H 1 UNK 0.1054 24 H5 -0.8673 2.7918 0.2949 H 1 UNK 0.1054 25 H6 2.1295 2.5855 1.1355 H 1 UNK 0.0585 26 H7 2.7740 2.4164 -0.4749 H 1 UNK 0.0585 27 H8 2.3410 0.1516 -1.7434 H 1 UNK 0.0639 28 H9 3.2814 0.7738 -0.4534 H 1 UNK 0.0639 29 H10 -2.2989 2.0130 -1.2653 H 1 UNK 0.1374 30 H11 -4.0218 0.4875 -1.8597 H 1 UNK 0.0757 @BOND 1 1 4 1 2 1 5 1 3 1 6 2 4 1 14 1 5 2 11 1 6 2 14 1 7 3 13 1 8 7 16 2 9 8 12 1 10 8 15 ar 11 8 16 ar 12 9 16 ar 13 9 18 ar 14 10 18 1 15 11 12 1 16 11 13 1 17 15 17 ar 18 17 18 ar 19 3 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 17 30 1 @MOLECULE FDBD00253 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4551 -1.1860 -0.0216 N.pl3 1 UNK -0.2977 2 N1 -3.3039 -1.0722 -0.0796 N.4 1 UNK 0.2357 3 N2 1.4696 -2.3480 -0.8576 N.ar 1 UNK -0.2400 4 C -1.1147 0.0547 -0.4904 C.3 1 UNK 0.0903 5 C1 -2.5096 0.1385 0.1804 C.3 1 UNK -0.0088 6 C2 -1.2379 -2.4122 -0.2160 C.3 1 UNK 0.0544 7 C3 -2.6119 -2.2585 0.4357 C.3 1 UNK -0.0159 8 C4 -0.4050 1.3970 -0.3056 C.ar 1 UNK -0.0185 9 C5 0.9342 -1.3489 -0.1031 C.ar 1 UNK 0.1255 10 C6 0.5940 1.6610 0.6502 C.ar 1 UNK -0.0378 11 C7 1.1563 0.5693 1.5176 C.3 1 UNK 0.0012 12 C8 1.7599 -0.5127 0.6637 C.ar 1 UNK -0.0031 13 C9 -4.6331 -0.9537 0.5193 C.3 1 UNK -0.0430 14 C10 -0.8255 2.4596 -1.1348 C.ar 1 UNK -0.0563 15 C11 1.1285 2.9577 0.7655 C.ar 1 UNK -0.0579 16 C12 3.1473 -0.6898 0.6102 C.ar 1 UNK -0.0536 17 C13 -0.2857 3.7401 -1.0146 C.ar 1 UNK -0.0614 18 C14 0.6896 3.9903 -0.0596 C.ar 1 UNK -0.0615 19 C15 3.6893 -1.6942 -0.1765 C.ar 1 UNK -0.0432 20 C16 2.8138 -2.4920 -0.8832 C.ar 1 UNK 0.0297 21 H -3.4147 -1.1747 -1.0884 H 1 UNK 0.2032 22 H1 -1.1262 -0.0603 -1.5541 H 1 UNK 0.0604 23 H2 -2.3817 0.2507 1.2368 H 1 UNK 0.0836 24 H3 -3.0309 0.9779 -0.2303 H 1 UNK 0.0836 25 H4 -0.7231 -3.2368 0.2310 H 1 UNK 0.0517 26 H5 -1.3619 -2.5896 -1.2639 H 1 UNK 0.0517 27 H6 -3.1997 -3.1271 0.2237 H 1 UNK 0.0830 28 H7 -2.4797 -2.1464 1.4916 H 1 UNK 0.0830 29 H8 0.3720 0.1526 2.1144 H 1 UNK 0.0363 30 H9 1.9159 0.9808 2.1489 H 1 UNK 0.0363 31 H10 -4.5382 -0.8451 1.5795 H 1 UNK 0.0778 32 H11 -5.2026 -1.8327 0.3004 H 1 UNK 0.0778 33 H12 -5.1308 -0.0966 0.1161 H 1 UNK 0.0778 34 H13 -1.5506 2.2844 -1.8479 H 1 UNK 0.0621 35 H14 1.8566 3.1463 1.4721 H 1 UNK 0.0620 36 H15 3.7673 -0.0720 1.1570 H 1 UNK 0.0622 37 H16 -0.6106 4.4990 -1.6339 H 1 UNK 0.0618 38 H17 1.0879 4.9373 0.0388 H 1 UNK 0.0618 39 H18 4.7095 -1.8396 -0.2314 H 1 UNK 0.0633 40 H19 3.2090 -3.2453 -1.4675 H 1 UNK 0.0830 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 2 5 1 5 2 7 1 6 2 13 1 7 3 9 ar 8 3 20 ar 9 4 5 1 10 4 8 1 11 6 7 1 12 8 10 ar 13 8 14 ar 14 9 12 ar 15 10 11 1 16 10 15 ar 17 11 12 1 18 12 16 ar 19 14 17 ar 20 15 18 ar 21 16 19 ar 22 17 18 ar 23 19 20 ar 24 2 21 1 25 4 22 1 26 5 23 1 27 5 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 11 29 1 33 11 30 1 34 13 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 @MOLECULE FDBD00254 33 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0003 1.2350 -0.3078 O.3 1 UNK -0.4499 2 O1 2.0989 -0.2695 0.3427 O.3 1 UNK -0.4499 3 O2 -1.5552 2.9734 1.0957 O.2 1 UNK -0.2267 4 O3 3.5661 -0.5360 -1.4112 O.2 1 UNK -0.2267 5 N -1.6610 3.2052 -1.1895 N.am 1 UNK -0.2950 6 N1 4.2155 0.4889 0.5420 N.am 1 UNK -0.2950 7 C -0.2541 -1.0016 0.3862 C.3 1 UNK 0.0363 8 C1 -1.3178 -1.7091 -0.5051 C.3 1 UNK -0.0416 9 C2 -0.7147 0.4124 0.8149 C.3 1 UNK 0.1025 10 C3 1.0764 -0.9098 -0.4081 C.3 1 UNK 0.1025 11 C4 0.0251 -1.8256 1.6590 C.3 1 UNK -0.0533 12 C5 -2.7008 -1.8903 0.1319 C.3 1 UNK -0.0552 13 C6 -3.6739 -2.5406 -0.8419 C.3 1 UNK -0.0653 14 C7 -1.4168 2.5096 -0.0312 C.2 1 UNK 0.3977 15 C8 3.3127 -0.1421 -0.2776 C.2 1 UNK 0.3977 16 H -1.5287 2.7697 -2.0624 H 1 UNK 0.1482 17 H1 -1.9684 4.1395 -1.1471 H 1 UNK 0.1482 18 H2 3.9436 0.7793 1.4425 H 1 UNK 0.1482 19 H3 5.1348 0.6510 0.2292 H 1 UNK 0.1482 20 H4 -0.9426 -2.6785 -0.7588 H 1 UNK 0.0273 21 H5 -1.4658 -1.0682 -1.3490 H 1 UNK 0.0273 22 H6 -1.5975 0.3231 1.4128 H 1 UNK 0.0704 23 H7 0.0792 0.8681 1.3689 H 1 UNK 0.0704 24 H8 1.3988 -1.8989 -0.6583 H 1 UNK 0.0704 25 H9 0.8976 -0.3281 -1.2882 H 1 UNK 0.0704 26 H10 -0.8736 -1.9099 2.2336 H 1 UNK 0.0237 27 H11 0.7770 -1.3367 2.2426 H 1 UNK 0.0237 28 H12 0.3657 -2.8020 1.3842 H 1 UNK 0.0237 29 H13 -3.0815 -0.9322 0.4184 H 1 UNK 0.0263 30 H14 -2.5999 -2.5266 0.9862 H 1 UNK 0.0263 31 H15 -3.7867 -1.9164 -1.7036 H 1 UNK 0.0230 32 H16 -4.6239 -2.6667 -0.3660 H 1 UNK 0.0230 33 H17 -3.2949 -3.4957 -1.1404 H 1 UNK 0.0230 @BOND 1 1 9 1 2 1 14 1 3 2 10 1 4 2 15 1 5 3 14 2 6 4 15 2 7 5 14 am 8 6 15 am 9 7 8 1 10 7 9 1 11 7 10 1 12 7 11 1 13 8 12 1 14 12 13 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 @MOLECULE FDBD00255 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3968 -3.2134 1.1062 S.2 1 UNK 0.1206 2 O 2.8696 3.1675 -0.2779 O.3 1 UNK -0.3767 3 O1 0.1281 -0.9516 -0.7046 O.3 1 UNK -0.4708 4 O2 -1.3188 -0.3672 -3.0059 O.3 1 UNK -0.3831 5 N -3.2498 -0.4206 0.1491 N.4 1 UNK 0.2327 6 N1 2.4798 0.4523 0.3509 N.pl3 1 UNK -0.3060 7 N2 3.1177 -1.7007 1.1925 N.ar 1 UNK -0.1717 8 N3 1.0183 -2.8404 0.2253 N.ar 1 UNK -0.1530 9 C -3.8556 0.6584 0.9363 C.3 1 UNK -0.0203 10 C1 -2.6027 0.1139 -1.0369 C.3 1 UNK -0.0033 11 C2 -1.9613 -0.9853 -1.8873 C.3 1 UNK 0.1285 12 C3 1.4365 1.4395 0.6520 C.3 1 UNK 0.0372 13 C4 3.8344 1.0161 0.2727 C.3 1 UNK 0.0372 14 C5 -4.9060 1.3814 0.0851 C.3 1 UNK -0.0193 15 C6 -2.7523 1.6364 1.3541 C.3 1 UNK -0.0193 16 C7 -4.5139 0.0470 2.1778 C.3 1 UNK -0.0193 17 C8 1.5536 2.6148 -0.3138 C.3 1 UNK 0.0634 18 C9 3.8374 2.1996 -0.6864 C.3 1 UNK 0.0634 19 C10 -0.9259 -1.8112 -1.1272 C.3 1 UNK 0.1221 20 C11 2.2804 -0.8985 0.5312 C.ar 1 UNK 0.1942 21 C12 1.1337 -1.5381 0.0067 C.ar 1 UNK 0.2652 22 H -1.9657 0.1616 -3.4987 H 1 UNK 0.2102 23 H1 -3.9764 -1.0785 -0.1330 H 1 UNK 0.2020 24 H2 -2.5498 -0.8926 0.7215 H 1 UNK 0.2020 25 H3 -1.8428 0.8036 -0.7342 H 1 UNK 0.0841 26 H4 -3.3503 0.5964 -1.6312 H 1 UNK 0.0841 27 H5 -2.7402 -1.6555 -2.1857 H 1 UNK 0.0681 28 H6 1.5561 1.7897 1.6560 H 1 UNK 0.0487 29 H7 0.4739 0.9847 0.5449 H 1 UNK 0.0487 30 H8 4.5122 0.2679 -0.0819 H 1 UNK 0.0487 31 H9 4.1410 1.3436 1.2441 H 1 UNK 0.0487 32 H10 -4.4360 1.8041 -0.7782 H 1 UNK 0.0287 33 H11 -5.3582 2.1605 0.6625 H 1 UNK 0.0287 34 H12 -5.6569 0.6841 -0.2230 H 1 UNK 0.0287 35 H13 -2.2994 2.0574 0.4809 H 1 UNK 0.0287 36 H14 -2.0115 1.1159 1.9244 H 1 UNK 0.0287 37 H15 -3.1756 2.4188 1.9488 H 1 UNK 0.0287 38 H16 -5.2821 -0.6337 1.8755 H 1 UNK 0.0287 39 H17 -4.9417 0.8253 2.7745 H 1 UNK 0.0287 40 H18 -3.7776 -0.4775 2.7502 H 1 UNK 0.0287 41 H19 1.3416 2.2763 -1.3065 H 1 UNK 0.0575 42 H20 0.8546 3.3708 -0.0225 H 1 UNK 0.0575 43 H21 4.8081 2.6497 -0.6894 H 1 UNK 0.0575 44 H22 3.5923 1.8537 -1.6688 H 1 UNK 0.0575 45 H23 -1.3843 -2.2645 -0.2732 H 1 UNK 0.0725 46 H24 -0.5359 -2.5785 -1.7628 H 1 UNK 0.0725 @BOND 1 1 7 ar 2 1 8 ar 3 2 17 1 4 2 18 1 5 3 19 1 6 3 21 1 7 4 11 1 8 5 9 1 9 5 10 1 10 6 12 1 11 6 13 1 12 6 20 1 13 7 20 ar 14 8 21 ar 15 9 14 1 16 9 15 1 17 9 16 1 18 10 11 1 19 11 19 1 20 12 17 1 21 13 18 1 22 20 21 ar 23 4 22 1 24 5 23 1 25 5 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 @MOLECULE FDBD00256 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6802 -0.8343 1.5323 O.3 1 UNK -0.3915 2 O1 -4.3185 -0.8357 -0.4832 O.3 1 UNK -0.4859 3 O2 3.1216 2.3183 -1.4629 O.3 1 UNK -0.3918 4 O3 -4.2119 -4.4161 -0.2967 O.co2 1 UNK -0.5463 5 O4 -4.9497 -2.8749 1.2094 O.co2 1 UNK -0.5463 6 C -0.5866 2.0601 1.5321 C.3 1 UNK -0.0287 7 C1 -1.4901 0.9291 2.0986 C.3 1 UNK -0.0311 8 C2 0.7284 1.3603 1.1180 C.3 1 UNK -0.0115 9 C3 0.7871 0.1409 2.0348 C.3 1 UNK 0.0586 10 C4 -0.6498 -0.3537 2.0048 C.3 1 UNK -0.0232 11 C5 -1.2164 2.8697 0.3894 C.3 1 UNK -0.0239 12 C6 -2.8588 0.7848 1.4230 C.3 1 UNK -0.0208 13 C7 1.9569 2.2525 1.2515 C.3 1 UNK -0.0453 14 C8 -1.9617 1.9904 -0.5799 C.ar 1 UNK -0.0404 15 C9 -2.7713 0.9610 -0.0697 C.ar 1 UNK -0.0022 16 C10 3.2572 1.5599 0.8316 C.3 1 UNK -0.0265 17 C11 -3.5105 0.1596 -0.9450 C.ar 1 UNK 0.1245 18 C12 3.3145 1.1600 -0.6496 C.3 1 UNK 0.0553 19 C13 -1.8997 2.2070 -1.9598 C.ar 1 UNK -0.0581 20 C14 4.6487 0.5171 -1.0532 C.3 1 UNK -0.0269 21 C15 -3.4331 0.3734 -2.3212 C.ar 1 UNK -0.0196 22 C16 -2.6297 1.3946 -2.8274 C.ar 1 UNK -0.0580 23 C17 4.9333 -0.8058 -0.3409 C.3 1 UNK -0.0507 24 C18 6.2338 -1.4369 -0.8440 C.3 1 UNK -0.0532 25 C19 -4.0299 -2.1611 -0.9233 C.3 1 UNK 0.1287 26 C20 6.5016 -2.7780 -0.1612 C.3 1 UNK -0.0559 27 C21 -4.4549 -3.1499 0.1266 C.2 1 UNK 0.0789 28 C22 7.8095 -3.3924 -0.6342 C.3 1 UNK -0.0653 29 H 2.5864 -0.4899 1.5644 H 1 UNK 0.2098 30 H1 2.2825 2.7435 -1.2262 H 1 UNK 0.2098 31 H2 -0.4246 2.8111 2.2769 H 1 UNK 0.0310 32 H3 -1.7639 1.1635 3.1061 H 1 UNK 0.0308 33 H4 0.7350 1.1005 0.0800 H 1 UNK 0.0328 34 H5 1.1431 0.3591 3.0200 H 1 UNK 0.0596 35 H6 -0.8530 -0.8750 1.0927 H 1 UNK 0.0293 36 H7 -0.8633 -1.0430 2.7949 H 1 UNK 0.0293 37 H8 -0.4406 3.3849 -0.1375 H 1 UNK 0.0316 38 H9 -1.9157 3.5573 0.8174 H 1 UNK 0.0316 39 H10 -3.5202 1.5261 1.8203 H 1 UNK 0.0317 40 H11 -3.2221 -0.2024 1.6189 H 1 UNK 0.0317 41 H12 2.0478 2.5545 2.2740 H 1 UNK 0.0270 42 H13 1.8159 3.0863 0.5959 H 1 UNK 0.0270 43 H14 3.3701 0.6745 1.4217 H 1 UNK 0.0290 44 H15 4.0438 2.2684 0.9867 H 1 UNK 0.0290 45 H16 2.5409 0.4355 -0.7966 H 1 UNK 0.0593 46 H17 -1.3136 2.9683 -2.3366 H 1 UNK 0.0620 47 H18 5.4375 1.2020 -0.8218 H 1 UNK 0.0290 48 H19 4.5887 0.3024 -2.0997 H 1 UNK 0.0290 49 H20 -3.9717 -0.2256 -2.9663 H 1 UNK 0.0654 50 H21 -2.5751 1.5496 -3.8462 H 1 UNK 0.0619 51 H22 4.1240 -1.4816 -0.5234 H 1 UNK 0.0266 52 H23 5.0340 -0.6117 0.7065 H 1 UNK 0.0266 53 H24 7.0464 -0.7722 -0.6372 H 1 UNK 0.0265 54 H25 6.1415 -1.6066 -1.8964 H 1 UNK 0.0265 55 H26 -2.9784 -2.2568 -1.0966 H 1 UNK 0.0760 56 H27 -4.5638 -2.3566 -1.8297 H 1 UNK 0.0760 57 H28 5.7000 -3.4496 -0.3875 H 1 UNK 0.0263 58 H29 6.5714 -2.6100 0.8932 H 1 UNK 0.0263 59 H30 7.7601 -3.5686 -1.6884 H 1 UNK 0.0230 60 H31 7.9729 -4.3192 -0.1250 H 1 UNK 0.0230 61 H32 8.6159 -2.7218 -0.4220 H 1 UNK 0.0230 @BOND 1 1 9 1 2 2 17 1 3 2 25 1 4 3 18 1 5 4 27 ar 6 5 27 ar 7 6 7 1 8 6 8 1 9 6 11 1 10 7 10 1 11 7 12 1 12 8 9 1 13 8 13 1 14 9 10 1 15 11 14 1 16 12 15 1 17 13 16 1 18 14 15 ar 19 14 19 ar 20 15 17 ar 21 16 18 1 22 17 21 ar 23 18 20 1 24 19 22 ar 25 20 23 1 26 21 22 ar 27 23 24 1 28 24 26 1 29 25 27 1 30 26 28 1 31 1 29 1 32 3 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 16 43 1 46 16 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 60 26 58 1 61 28 59 1 62 28 60 1 63 28 61 1 @MOLECULE FDBD00257 51 50 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 3.4808 2.2363 -1.7187 Cl 1 UNK -0.1227 2 O 5.7345 0.4369 0.7623 O.3 1 UNK -0.3705 3 N 4.4137 5.0536 -0.4497 N.4 1 UNK 0.2345 4 N1 7.7692 3.9545 0.7666 N.4 1 UNK 0.2345 5 N2 0.6994 4.7640 -0.2787 N.4 1 UNK 0.2345 6 N3 9.7362 1.3790 -1.1188 N.4 1 UNK 0.2223 7 N4 1.0030 1.1636 0.7012 N.4 1 UNK 0.2223 8 C 5.4600 1.5806 -0.0020 C.3 1 UNK 0.0954 9 C1 5.8946 1.6029 1.5243 C.3 1 UNK 0.0754 10 C2 3.9418 1.8249 -0.0641 C.3 1 UNK 0.0510 11 C3 5.4642 4.7695 0.5375 C.3 1 UNK 0.0076 12 C4 3.1012 5.0132 0.2096 C.3 1 UNK 0.0076 13 C5 6.7819 4.4626 -0.1966 C.3 1 UNK 0.0076 14 C6 1.9952 5.1558 -0.8525 C.3 1 UNK 0.0076 15 C7 8.9167 3.3822 0.0476 C.3 1 UNK 0.0075 16 C8 0.5189 3.3092 -0.3935 C.3 1 UNK 0.0075 17 C9 8.6038 1.9305 -0.3614 C.3 1 UNK 0.0057 18 C10 1.0231 2.6213 0.8887 C.3 1 UNK 0.0057 19 H 4.4442 4.3530 -1.1904 H 1 UNK 0.2018 20 H1 4.5649 5.9788 -0.8517 H 1 UNK 0.2018 21 H2 7.3381 3.2334 1.3451 H 1 UNK 0.2018 22 H3 8.0901 4.7220 1.3569 H 1 UNK 0.2018 23 H4 -0.0503 5.2383 -0.7820 H 1 UNK 0.2018 24 H5 0.6753 5.0281 0.7062 H 1 UNK 0.2018 25 H6 9.5284 0.4177 -1.3893 H 1 UNK 0.1996 26 H7 10.5741 1.3950 -0.5374 H 1 UNK 0.1996 27 H8 9.8920 1.9415 -1.9553 H 1 UNK 0.1996 28 H9 1.3368 0.7070 1.5500 H 1 UNK 0.1996 29 H10 1.6086 0.9129 -0.0804 H 1 UNK 0.1996 30 H11 0.0497 0.8593 0.5039 H 1 UNK 0.1996 31 H12 5.7888 1.9893 -0.9346 H 1 UNK 0.0631 32 H13 6.8692 1.9395 1.8102 H 1 UNK 0.0586 33 H14 5.5074 1.9962 2.4410 H 1 UNK 0.0586 34 H15 3.4249 0.9390 0.2407 H 1 UNK 0.0456 35 H16 3.6825 2.6310 0.5900 H 1 UNK 0.0456 36 H17 5.1796 3.9248 1.1294 H 1 UNK 0.0867 37 H18 5.5977 5.6193 1.1738 H 1 UNK 0.0867 38 H19 3.0287 5.8174 0.9117 H 1 UNK 0.0867 39 H20 2.9866 4.0823 0.7246 H 1 UNK 0.0867 40 H21 6.6068 3.7247 -0.9514 H 1 UNK 0.0867 41 H22 7.1539 5.3561 -0.6528 H 1 UNK 0.0867 42 H23 1.9457 6.1735 -1.1793 H 1 UNK 0.0867 43 H24 2.2199 4.5205 -1.6837 H 1 UNK 0.0867 44 H25 9.7769 3.3946 0.6839 H 1 UNK 0.0867 45 H26 9.1096 3.9631 -0.8300 H 1 UNK 0.0867 46 H27 1.0741 2.9470 -1.2334 H 1 UNK 0.0867 47 H28 -0.5198 3.0904 -0.5283 H 1 UNK 0.0867 48 H29 8.4405 1.3402 0.5160 H 1 UNK 0.0866 49 H30 7.7251 1.9138 -0.9717 H 1 UNK 0.0866 50 H31 2.0231 2.9408 1.0956 H 1 UNK 0.0866 51 H32 0.3884 2.8848 1.7088 H 1 UNK 0.0866 @BOND 1 10 1 1 2 8 2 1 3 9 2 1 4 3 11 1 5 12 3 1 6 13 4 1 7 4 15 1 8 5 14 1 9 16 5 1 10 17 6 1 11 18 7 1 12 8 9 1 13 8 10 1 14 11 13 1 15 14 12 1 16 15 17 1 17 16 18 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 6 27 1 27 7 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 9 32 1 32 9 33 1 33 10 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 15 44 1 44 15 45 1 45 16 46 1 46 16 47 1 47 17 48 1 48 17 49 1 49 18 50 1 50 18 51 1 @MOLECULE FDBD00258 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5834 -0.2763 2.0401 O.3 1 UNK -0.3835 2 N -2.7911 0.4138 0.0479 N.4 1 UNK 0.2353 3 C 1.3908 -1.2327 -0.1198 C.3 1 UNK -0.0078 4 C1 0.9871 -0.0413 0.7469 C.3 1 UNK 0.0985 5 C2 2.9188 -1.3502 -0.2018 C.3 1 UNK -0.0473 6 C3 0.7712 -2.5293 0.4187 C.3 1 UNK -0.0473 7 C4 -0.5525 0.0009 0.9629 C.3 1 UNK 0.0208 8 C5 3.3475 -2.5662 -1.0198 C.3 1 UNK -0.0527 9 C6 1.2037 -3.7434 -0.4002 C.3 1 UNK -0.0527 10 C7 2.7229 -3.8519 -0.4869 C.3 1 UNK -0.0530 11 C8 -1.3631 0.4141 -0.2687 C.3 1 UNK -0.0289 12 C9 1.5175 1.3166 0.2789 C.ar 1 UNK -0.0157 13 C10 -3.2301 -0.9324 0.4415 C.3 1 UNK -0.0319 14 C11 -3.5706 0.9145 -1.0929 C.3 1 UNK -0.0319 15 C12 -4.7112 -0.9402 0.8237 C.3 1 UNK -0.0123 16 C13 -5.0626 0.9670 -0.7611 C.3 1 UNK -0.0123 17 C14 -5.5778 -0.3935 -0.3050 C.3 1 UNK -0.0434 18 C15 1.7268 1.5129 -1.0664 C.ar 1 UNK -0.0558 19 C16 1.7635 2.2874 1.2219 C.ar 1 UNK -0.0558 20 C17 2.2098 2.7499 -1.4929 C.ar 1 UNK -0.0614 21 C18 2.2465 3.5245 0.7953 C.ar 1 UNK -0.0614 22 C19 2.4695 3.7558 -0.5622 C.ar 1 UNK -0.0617 23 H 1.2793 -1.1300 2.3860 H 1 UNK 0.2106 24 H1 -2.9513 1.0399 0.8371 H 1 UNK 0.2033 25 H2 1.0161 -1.0708 -1.1089 H 1 UNK 0.0332 26 H3 3.3134 -1.4416 0.7886 H 1 UNK 0.0269 27 H4 3.2958 -0.4730 -0.6847 H 1 UNK 0.0269 28 H5 -0.2949 -2.4466 0.3799 H 1 UNK 0.0269 29 H6 1.1082 -2.6678 1.4247 H 1 UNK 0.0269 30 H7 -0.7595 0.6989 1.7470 H 1 UNK 0.0348 31 H8 -0.8510 -0.9994 1.1980 H 1 UNK 0.0348 32 H9 4.4130 -2.6546 -0.9776 H 1 UNK 0.0265 33 H10 3.0146 -2.4256 -2.0269 H 1 UNK 0.0265 34 H11 0.8052 -3.6547 -1.3892 H 1 UNK 0.0265 35 H12 0.8331 -4.6224 0.0844 H 1 UNK 0.0265 36 H13 3.1134 -4.0490 0.4896 H 1 UNK 0.0265 37 H14 2.9640 -4.6463 -1.1620 H 1 UNK 0.0265 38 H15 -1.0681 1.3964 -0.5736 H 1 UNK 0.0815 39 H16 -1.1790 -0.2825 -1.0597 H 1 UNK 0.0815 40 H17 -2.6511 -1.2571 1.2807 H 1 UNK 0.0814 41 H18 -3.0907 -1.5914 -0.3899 H 1 UNK 0.0814 42 H19 -3.4216 0.2647 -1.9298 H 1 UNK 0.0814 43 H20 -3.2388 1.9056 -1.3218 H 1 UNK 0.0814 44 H21 -4.8496 -0.3338 1.6943 H 1 UNK 0.0317 45 H22 -5.0050 -1.9510 1.0155 H 1 UNK 0.0317 46 H23 -5.6031 1.2696 -1.6336 H 1 UNK 0.0317 47 H24 -5.2066 1.6666 0.0356 H 1 UNK 0.0317 48 H25 -6.5847 -0.2907 0.0420 H 1 UNK 0.0269 49 H26 -5.5404 -1.0729 -1.1308 H 1 UNK 0.0269 50 H27 1.5307 0.7610 -1.7456 H 1 UNK 0.0621 51 H28 1.5944 2.1044 2.2234 H 1 UNK 0.0621 52 H29 2.3750 2.9209 -2.4971 H 1 UNK 0.0618 53 H30 2.4389 4.2687 1.4839 H 1 UNK 0.0618 54 H31 2.8266 4.6712 -0.8778 H 1 UNK 0.0618 @BOND 1 1 4 1 2 2 11 1 3 2 13 1 4 2 14 1 5 3 4 1 6 3 5 1 7 3 6 1 8 4 7 1 9 4 12 1 10 5 8 1 11 6 9 1 12 7 11 1 13 8 10 1 14 9 10 1 15 12 18 ar 16 12 19 ar 17 13 15 1 18 14 16 1 19 15 17 1 20 16 17 1 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 22 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 22 54 1 @MOLECULE FDBD00259 47 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1548 2.6341 0.6608 O.2 1 UNK -0.2700 2 N -3.9567 -1.1170 0.5054 N.4 1 UNK 0.2366 3 N1 -0.6589 0.3835 0.3465 N.am 1 UNK -0.2885 4 C -2.8278 0.8493 -0.7712 C.3 1 UNK -0.0078 5 C1 -2.0902 0.5455 0.5481 C.3 1 UNK 0.0693 6 C2 -2.7218 -0.6970 1.2080 C.3 1 UNK -0.0126 7 C3 -2.8671 -0.4253 -1.6329 C.3 1 UNK -0.0076 8 C4 -4.2818 1.1903 -0.4036 C.3 1 UNK -0.0076 9 C5 -3.5930 -1.5412 -0.8642 C.3 1 UNK -0.0315 10 C6 -4.8806 0.0355 0.4175 C.3 1 UNK -0.0315 11 C7 1.1924 -1.2321 0.4505 C.3 1 UNK 0.0009 12 C8 -0.1918 -0.9226 -0.1102 C.3 1 UNK 0.0223 13 C9 2.1281 -0.0960 0.1124 C.ar 1 UNK -0.0275 14 C10 1.7032 -2.5856 -0.0538 C.3 1 UNK -0.0444 15 C11 0.1983 1.4862 0.4002 C.2 1 UNK 0.2473 16 C12 1.6360 1.2207 0.1190 C.ar 1 UNK 0.0407 17 C13 3.1477 -2.7897 0.3890 C.3 1 UNK -0.0485 18 C14 3.4915 -0.3289 -0.1491 C.ar 1 UNK -0.0431 19 C15 4.0553 -1.7263 -0.2265 C.3 1 UNK -0.0274 20 C16 2.4944 2.2962 -0.1325 C.ar 1 UNK -0.0493 21 C17 4.3362 0.7586 -0.4138 C.ar 1 UNK -0.0583 22 C18 3.8415 2.0618 -0.3994 C.ar 1 UNK -0.0608 23 H -4.4054 -1.8819 1.0094 H 1 UNK 0.2034 24 H1 -2.3415 1.6427 -1.2993 H 1 UNK 0.0324 25 H2 -2.2018 1.3819 1.2061 H 1 UNK 0.0556 26 H3 -2.0163 -1.5010 1.1816 H 1 UNK 0.0833 27 H4 -2.9779 -0.4476 2.2165 H 1 UNK 0.0833 28 H5 -1.8678 -0.7368 -1.8547 H 1 UNK 0.0320 29 H6 -3.3885 -0.2232 -2.5452 H 1 UNK 0.0320 30 H7 -4.8539 1.3281 -1.2973 H 1 UNK 0.0320 31 H8 -4.3047 2.0911 0.1734 H 1 UNK 0.0320 32 H9 -4.4849 -1.8033 -1.3941 H 1 UNK 0.0814 33 H10 -2.9309 -2.3784 -0.7886 H 1 UNK 0.0814 34 H11 -5.0904 0.3867 1.4062 H 1 UNK 0.0814 35 H12 -5.7731 -0.2921 -0.0734 H 1 UNK 0.0814 36 H13 1.1398 -1.3152 1.5160 H 1 UNK 0.0364 37 H14 -0.1451 -0.9238 -1.1792 H 1 UNK 0.0471 38 H15 -0.8754 -1.6700 0.2348 H 1 UNK 0.0471 39 H16 1.6525 -2.6087 -1.1223 H 1 UNK 0.0272 40 H17 1.0952 -3.3666 0.3528 H 1 UNK 0.0272 41 H18 3.4780 -3.7579 0.0754 H 1 UNK 0.0269 42 H19 3.1960 -2.7088 1.4548 H 1 UNK 0.0269 43 H20 4.2119 -1.9708 -1.2564 H 1 UNK 0.0313 44 H21 4.9652 -1.7279 0.3365 H 1 UNK 0.0313 45 H22 2.1304 3.2618 -0.1204 H 1 UNK 0.0625 46 H23 5.3334 0.5926 -0.6212 H 1 UNK 0.0620 47 H24 4.4747 2.8549 -0.5869 H 1 UNK 0.0618 @BOND 1 1 15 2 2 2 6 1 3 2 9 1 4 2 10 1 5 3 5 1 6 3 12 1 7 3 15 am 8 4 5 1 9 4 7 1 10 4 8 1 11 5 6 1 12 7 9 1 13 8 10 1 14 11 12 1 15 11 13 1 16 11 14 1 17 13 16 ar 18 13 18 ar 19 14 17 1 20 15 16 1 21 16 20 ar 22 17 19 1 23 18 19 1 24 18 21 ar 25 20 22 ar 26 21 22 ar 27 2 23 1 28 4 24 1 29 5 25 1 30 6 26 1 31 6 27 1 32 7 28 1 33 7 29 1 34 8 30 1 35 8 31 1 36 9 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 14 39 1 44 14 40 1 45 17 41 1 46 17 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 22 47 1 @MOLECULE FDBD00260 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5103 -0.1339 0.2279 O.2 1 UNK -0.2974 2 O1 6.1355 -0.3409 -0.4366 O.2 1 UNK -0.2927 3 C -2.2403 -0.1907 0.3050 C.3 1 UNK -0.0192 4 C1 -1.2843 0.9325 -0.1412 C.3 1 UNK -0.0284 5 C2 -0.0685 1.0921 0.7778 C.3 1 UNK -0.0156 6 C3 0.7242 -0.2481 0.9648 C.3 1 UNK -0.0251 7 C4 -3.3441 -0.0264 -0.7638 C.3 1 UNK 0.0229 8 C5 -1.4664 -1.5089 0.2239 C.3 1 UNK -0.0464 9 C6 -2.2199 2.1260 -0.3369 C.3 1 UNK -0.0485 10 C7 -0.2087 -1.4884 1.1056 C.3 1 UNK -0.0484 11 C8 1.9522 -0.4415 -0.0202 C.3 1 UNK -0.0032 12 C9 -3.5002 1.5001 -0.9175 C.3 1 UNK -0.0427 13 C10 -2.8159 0.0005 1.7325 C.3 1 UNK -0.0586 14 C11 0.8074 2.2322 0.3401 C.2 1 UNK -0.0801 15 C12 2.7907 0.8422 -0.0857 C.2 1 UNK -0.0382 16 C13 2.8595 -1.5872 0.5257 C.3 1 UNK -0.0363 17 C14 -4.6371 -0.7019 -0.4263 C.2 1 UNK 0.1339 18 C15 1.5124 -0.7998 -1.4558 C.3 1 UNK -0.0553 19 C16 2.0883 2.1094 -0.0216 C.2 1 UNK -0.0616 20 C17 4.1947 -1.7157 -0.1976 C.3 1 UNK 0.0107 21 C18 4.1301 0.8545 -0.1983 C.2 1 UNK -0.0155 22 C19 4.9177 -0.3973 -0.2727 C.2 1 UNK 0.1564 23 C20 -4.8170 -2.1089 -0.9289 C.3 1 UNK -0.0058 24 H -0.7581 0.7457 -1.0540 H 1 UNK 0.0312 25 H1 -0.4397 1.3440 1.7492 H 1 UNK 0.0349 26 H2 1.2067 -0.1556 1.9154 H 1 UNK 0.0315 27 H3 -3.0644 -0.5093 -1.6767 H 1 UNK 0.0383 28 H4 -1.1745 -1.6770 -0.7917 H 1 UNK 0.0271 29 H5 -2.1057 -2.2916 0.5754 H 1 UNK 0.0271 30 H6 -1.7977 2.8328 -1.0204 H 1 UNK 0.0268 31 H7 -2.3981 2.6642 0.5705 H 1 UNK 0.0268 32 H8 -0.5270 -1.5406 2.1258 H 1 UNK 0.0269 33 H9 0.3784 -2.3207 0.7776 H 1 UNK 0.0269 34 H10 -4.3577 1.8412 -0.3760 H 1 UNK 0.0272 35 H11 -3.6376 1.7757 -1.9422 H 1 UNK 0.0272 36 H12 -3.3546 0.9238 1.7791 H 1 UNK 0.0235 37 H13 -2.0141 0.0192 2.4408 H 1 UNK 0.0235 38 H14 -3.4760 -0.8096 1.9624 H 1 UNK 0.0235 39 H15 0.3907 3.1761 0.3172 H 1 UNK 0.0575 40 H16 2.3313 -2.5123 0.4247 H 1 UNK 0.0278 41 H17 3.0804 -1.3492 1.5453 H 1 UNK 0.0278 42 H18 0.8887 -0.0212 -1.8426 H 1 UNK 0.0238 43 H19 0.9669 -1.7202 -1.4425 H 1 UNK 0.0238 44 H20 2.3767 -0.9064 -2.0775 H 1 UNK 0.0238 45 H21 2.6076 2.9660 -0.2696 H 1 UNK 0.0617 46 H22 4.0178 -2.0710 -1.1913 H 1 UNK 0.0345 47 H23 4.8066 -2.4003 0.3518 H 1 UNK 0.0345 48 H24 4.6228 1.7606 -0.2339 H 1 UNK 0.0655 49 H25 -5.7742 -2.4770 -0.6238 H 1 UNK 0.0306 50 H26 -4.0488 -2.7335 -0.5232 H 1 UNK 0.0306 51 H27 -4.7558 -2.1166 -1.9971 H 1 UNK 0.0306 @BOND 1 1 17 2 2 2 22 2 3 3 4 1 4 3 7 1 5 3 8 1 6 3 13 1 7 4 5 1 8 4 9 1 9 5 6 1 10 5 14 1 11 6 10 1 12 6 11 1 13 7 12 1 14 7 17 1 15 8 10 1 16 9 12 1 17 11 15 1 18 11 16 1 19 11 18 1 20 14 19 2 21 15 19 1 22 15 21 2 23 16 20 1 24 17 23 1 25 20 22 1 26 21 22 1 27 4 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 23 50 1 54 23 51 1 @MOLECULE FDBD00261 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7219 -0.1308 0.5860 O.3 1 UNK -0.4859 2 N -3.9941 -0.5398 -1.0632 N.4 1 UNK 0.2230 3 C -3.0664 -0.3320 0.0475 C.3 1 UNK 0.0076 4 C1 -1.6363 -0.2880 -0.4921 C.3 1 UNK 0.1316 5 C2 0.6051 -0.0319 0.2602 C.ar 1 UNK 0.1266 6 C3 1.3845 -1.1821 0.1777 C.ar 1 UNK -0.0085 7 C4 1.1652 1.2184 0.0147 C.ar 1 UNK -0.0085 8 C5 -3.4287 0.9476 0.8017 C.3 1 UNK -0.0185 9 C6 2.7358 -1.0810 -0.1532 C.ar 1 UNK -0.0554 10 C7 2.5164 1.3194 -0.3166 C.ar 1 UNK -0.0554 11 C8 3.3018 0.1697 -0.4005 C.ar 1 UNK -0.0610 12 C9 0.7973 -2.5303 0.4380 C.3 1 UNK -0.0362 13 C10 0.3413 2.4609 0.0999 C.3 1 UNK -0.0362 14 H -3.7441 -1.3951 -1.5595 H 1 UNK 0.1998 15 H1 -3.9411 0.2526 -1.7033 H 1 UNK 0.1998 16 H2 -4.9444 -0.6218 -0.7017 H 1 UNK 0.1998 17 H3 -3.1378 -1.1431 0.7417 H 1 UNK 0.0881 18 H4 -1.4230 -1.2001 -1.0093 H 1 UNK 0.0754 19 H5 -1.5366 0.5381 -1.1647 H 1 UNK 0.0754 20 H6 -3.3679 1.7832 0.1362 H 1 UNK 0.0285 21 H7 -2.7465 1.0881 1.6140 H 1 UNK 0.0285 22 H8 -4.4253 0.8670 1.1828 H 1 UNK 0.0285 23 H9 3.3169 -1.9316 -0.2151 H 1 UNK 0.0621 24 H10 2.9350 2.2448 -0.4996 H 1 UNK 0.0621 25 H11 4.3015 0.2444 -0.6455 H 1 UNK 0.0618 26 H12 -0.2408 -2.4273 0.6761 H 1 UNK 0.0279 27 H13 1.3077 -2.9892 1.2589 H 1 UNK 0.0279 28 H14 0.9043 -3.1404 -0.4345 H 1 UNK 0.0279 29 H15 -0.6639 2.2050 0.3626 H 1 UNK 0.0279 30 H16 0.3468 2.9582 -0.8475 H 1 UNK 0.0279 31 H17 0.7506 3.1098 0.8457 H 1 UNK 0.0279 @BOND 1 1 4 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 8 1 6 5 6 ar 7 5 7 ar 8 6 9 ar 9 6 12 1 10 7 10 ar 11 7 13 1 12 9 11 ar 13 10 11 ar 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 @MOLECULE FDBD00262 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0997 -1.5364 0.6984 O.2 1 UNK -0.2695 2 O1 3.7534 2.5339 -0.9718 O.2 1 UNK -0.2695 3 O2 -3.9489 -1.9124 -1.6378 O.2 1 UNK -0.2695 4 O3 -5.0150 1.5087 1.2481 O.2 1 UNK -0.2695 5 N 1.8610 -0.1733 0.2942 N.4 1 UNK 0.2540 6 N1 -1.8737 0.1609 0.3389 N.4 1 UNK 0.2522 7 N2 4.4278 0.5122 -0.1051 N.am 1 UNK -0.2476 8 N3 -4.4836 -0.2243 -0.1688 N.am 1 UNK -0.2476 9 C 0.4784 -0.6506 0.2456 C.3 1 UNK 0.0182 10 C1 -0.4648 0.5527 0.3950 C.3 1 UNK 0.0129 11 C2 2.7874 -1.2931 0.1250 C.3 1 UNK 0.0473 12 C3 2.0846 0.8313 -0.7459 C.3 1 UNK 0.0473 13 C4 0.2865 -1.7004 1.3400 C.3 1 UNK -0.0166 14 C5 -2.1740 -0.4583 -0.9524 C.3 1 UNK 0.0471 15 C6 -2.7304 1.3275 0.5531 C.3 1 UNK 0.0471 16 C7 4.2038 -0.7971 0.2916 C.2 1 UNK 0.2645 17 C8 3.4800 1.3910 -0.6060 C.2 1 UNK 0.2645 18 C9 -3.5996 -0.9558 -0.9466 C.2 1 UNK 0.2645 19 C10 -4.1727 0.8833 0.6045 C.2 1 UNK 0.2645 20 H 2.0291 0.2554 1.2044 H 1 UNK 0.2049 21 H1 -2.0558 -0.5186 1.0775 H 1 UNK 0.2046 22 H2 5.3487 0.8505 -0.0232 H 1 UNK 0.1578 23 H3 -5.4227 -0.5199 -0.1653 H 1 UNK 0.1578 24 H4 0.2516 -1.1178 -0.6899 H 1 UNK 0.0902 25 H5 -0.2755 1.0241 1.3367 H 1 UNK 0.0871 26 H6 -0.2768 1.2206 -0.4196 H 1 UNK 0.0871 27 H7 2.6677 -1.7117 -0.8524 H 1 UNK 0.0913 28 H8 2.5812 -2.0436 0.8593 H 1 UNK 0.0913 29 H9 1.3703 1.6209 -0.6399 H 1 UNK 0.0913 30 H10 1.9738 0.3805 -1.7100 H 1 UNK 0.0913 31 H11 0.5056 -1.2662 2.2931 H 1 UNK 0.0286 32 H12 0.9458 -2.5244 1.1634 H 1 UNK 0.0286 33 H13 -0.7263 -2.0454 1.3296 H 1 UNK 0.0286 34 H14 -1.5091 -1.2801 -1.1182 H 1 UNK 0.0913 35 H15 -2.0485 0.2620 -1.7336 H 1 UNK 0.0913 36 H16 -2.5982 2.0208 -0.2511 H 1 UNK 0.0913 37 H17 -2.4676 1.8012 1.4758 H 1 UNK 0.0913 @BOND 1 1 16 2 2 2 17 2 3 3 18 2 4 4 19 2 5 5 9 1 6 5 11 1 7 5 12 1 8 6 10 1 9 6 14 1 10 6 15 1 11 7 16 am 12 7 17 am 13 8 18 am 14 8 19 am 15 9 10 1 16 9 13 1 17 11 16 1 18 12 17 1 19 14 18 1 20 15 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 @MOLECULE FDBD00263 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.9012 -2.3251 1.3735 Cl 1 UNK -0.0832 2 O 3.2092 1.1360 -0.2764 O.3 1 UNK -0.3687 3 O1 1.9542 -1.3638 0.8823 O.3 1 UNK -0.4616 4 O2 -3.8016 1.1916 1.1105 O.3 1 UNK -0.4646 5 O3 0.4980 -1.3126 2.6812 O.2 1 UNK -0.2452 6 O4 -3.8266 1.6957 -1.1488 O.2 1 UNK -0.2452 7 N 0.3522 2.4185 -0.0052 N.pl3 1 UNK -0.3187 8 N1 6.7751 0.9953 -1.1802 N.4 1 UNK 0.2202 9 C -1.1864 0.1049 0.5493 C.3 1 UNK 0.0521 10 C1 0.3030 0.2284 0.8910 C.2 1 UNK 0.0677 11 C2 -1.7901 1.4139 0.0306 C.2 1 UNK 0.0652 12 C3 0.9993 1.3492 0.5938 C.2 1 UNK 0.0448 13 C4 -1.0107 2.4836 -0.2460 C.2 1 UNK 0.0157 14 C5 -1.3910 -0.9886 -0.4597 C.ar 1 UNK -0.0168 15 C6 2.4674 1.5578 0.8507 C.3 1 UNK 0.0863 16 C7 0.9096 -0.9028 1.6115 C.2 1 UNK 0.3376 17 C8 -1.4940 3.7940 -0.8061 C.3 1 UNK -0.0260 18 C9 -3.2555 1.4569 -0.1008 C.2 1 UNK 0.3373 19 C10 -2.1521 -2.1207 -0.1679 C.ar 1 UNK 0.0450 20 C11 -0.7979 -0.8515 -1.7146 C.ar 1 UNK -0.0563 21 C12 -2.3199 -3.1154 -1.1314 C.ar 1 UNK -0.0431 22 C13 -0.9657 -1.8463 -2.6780 C.ar 1 UNK -0.0614 23 C14 -1.7266 -2.9782 -2.3863 C.ar 1 UNK -0.0604 24 C15 4.6091 1.3126 -0.0850 C.3 1 UNK 0.0878 25 C16 2.6521 -2.4738 1.4563 C.3 1 UNK 0.0900 26 C17 5.3379 0.8180 -1.3242 C.3 1 UNK -0.0114 27 C18 -5.2324 1.1965 1.1453 C.3 1 UNK 0.0820 28 C19 3.7844 -2.8743 0.5348 C.3 1 UNK -0.0306 29 H 0.9012 3.1882 -0.2797 H 1 UNK 0.1516 30 H1 7.2451 0.6581 -2.0203 H 1 UNK 0.1995 31 H2 7.1035 0.4672 -0.3717 H 1 UNK 0.1995 32 H3 6.9840 1.9848 -1.0477 H 1 UNK 0.1995 33 H4 -1.6962 -0.1342 1.4592 H 1 UNK 0.0452 34 H5 2.6535 2.5958 1.0317 H 1 UNK 0.0623 35 H6 2.7638 0.9870 1.7059 H 1 UNK 0.0623 36 H7 -0.6641 4.4589 -0.9249 H 1 UNK 0.0290 37 H8 -2.2055 4.2280 -0.1351 H 1 UNK 0.0290 38 H9 -1.9560 3.6269 -1.7566 H 1 UNK 0.0290 39 H10 -0.2348 -0.0140 -1.9304 H 1 UNK 0.0621 40 H11 -2.8831 -3.9529 -0.9157 H 1 UNK 0.0632 41 H12 -0.5269 -1.7447 -3.6065 H 1 UNK 0.0618 42 H13 -1.8507 -3.7142 -3.0989 H 1 UNK 0.0618 43 H14 4.9291 0.7521 0.7684 H 1 UNK 0.0613 44 H15 4.8268 2.3477 0.0766 H 1 UNK 0.0613 45 H16 1.9793 -3.2971 1.5767 H 1 UNK 0.0695 46 H17 3.0448 -2.1983 2.4127 H 1 UNK 0.0695 47 H18 5.1245 -0.2209 -1.4661 H 1 UNK 0.0836 48 H19 5.0042 1.3840 -2.1687 H 1 UNK 0.0836 49 H20 -5.5658 0.9780 2.1383 H 1 UNK 0.0661 50 H21 -5.6081 0.4549 0.4717 H 1 UNK 0.0661 51 H22 -5.5930 2.1603 0.8520 H 1 UNK 0.0661 52 H23 3.3871 -3.1489 -0.4200 H 1 UNK 0.0262 53 H24 4.3092 -3.7065 0.9554 H 1 UNK 0.0262 54 H25 4.4572 -2.0506 0.4177 H 1 UNK 0.0262 @BOND 1 1 19 1 2 2 15 1 3 2 24 1 4 3 16 1 5 3 25 1 6 4 18 1 7 4 27 1 8 5 16 2 9 6 18 2 10 7 12 1 11 7 13 1 12 8 26 1 13 9 10 1 14 9 11 1 15 9 14 1 16 10 12 2 17 10 16 1 18 11 13 2 19 11 18 1 20 12 15 1 21 13 17 1 22 14 19 ar 23 14 20 ar 24 19 21 ar 25 20 22 ar 26 21 23 ar 27 22 23 ar 28 24 26 1 29 25 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 15 34 1 36 15 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 20 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 27 49 1 51 27 50 1 52 27 51 1 53 28 52 1 54 28 53 1 55 28 54 1 @MOLECULE FDBD00264 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7616 0.1546 1.6429 O.3 1 UNK -0.3730 2 O1 0.7244 -0.0298 0.8090 O.3 1 UNK -0.4500 3 O2 -0.4095 -0.3332 2.7923 O.2 1 UNK -0.2472 4 N 3.5081 -1.2682 -0.1868 N.pl3 1 UNK -0.2243 5 N1 3.5269 1.0904 0.2815 N.2 1 UNK -0.0841 6 C -1.8553 -1.0465 -0.1961 C.3 1 UNK 0.0026 7 C1 -3.1617 -0.8904 -0.9860 C.3 1 UNK -0.0467 8 C2 -1.8453 -2.3654 0.5885 C.3 1 UNK -0.0467 9 C3 -1.6471 0.1409 0.7422 C.3 1 UNK 0.1902 10 C4 -3.4192 -2.0918 -1.8927 C.3 1 UNK -0.0527 11 C5 -2.1047 -3.5643 -0.3210 C.3 1 UNK -0.0527 12 C6 -3.3997 -3.4016 -1.1109 C.3 1 UNK -0.0530 13 C7 -1.5951 1.5208 0.0926 C.ar 1 UNK -0.0051 14 C8 -0.3958 -0.1069 1.5884 C.2 1 UNK 0.3446 15 C9 -2.1295 2.5940 0.7719 C.ar 1 UNK -0.0553 16 C10 -1.0157 1.6465 -1.1513 C.ar 1 UNK -0.0553 17 C11 1.9660 -0.2359 1.4897 C.3 1 UNK 0.1941 18 C12 -2.0823 3.8551 0.1778 C.ar 1 UNK -0.0614 19 C13 -0.9683 2.9076 -1.7453 C.ar 1 UNK -0.0614 20 C14 3.0740 -0.1109 0.4606 C.2 1 UNK 0.3205 21 C15 4.5921 -1.1909 -1.1615 C.3 1 UNK 0.0838 22 C16 5.4571 0.0208 -0.8480 C.3 1 UNK 0.0252 23 C17 -1.5016 4.0120 -1.0808 C.ar 1 UNK -0.0617 24 C18 4.5793 1.2580 -0.7270 C.3 1 UNK 0.1353 25 C19 2.8646 -2.5647 -0.0302 C.3 1 UNK 0.0694 26 H -3.5788 0.3097 1.1438 H 1 UNK 0.2113 27 H1 -1.0450 -1.0689 -0.8946 H 1 UNK 0.0337 28 H2 -3.0997 -0.0082 -1.5883 H 1 UNK 0.0269 29 H3 -3.9686 -0.8207 -0.2867 H 1 UNK 0.0269 30 H4 -2.6068 -2.3283 1.3393 H 1 UNK 0.0269 31 H5 -0.8779 -2.4841 1.0299 H 1 UNK 0.0269 32 H6 -2.6607 -2.1264 -2.6466 H 1 UNK 0.0265 33 H7 -4.3890 -1.9783 -2.3302 H 1 UNK 0.0265 34 H8 -2.1732 -4.4472 0.2796 H 1 UNK 0.0265 35 H9 -1.2954 -3.6369 -1.0172 H 1 UNK 0.0265 36 H10 -3.4927 -4.2172 -1.7972 H 1 UNK 0.0265 37 H11 -4.2153 -3.3904 -0.4183 H 1 UNK 0.0265 38 H12 -2.5566 2.4671 1.7027 H 1 UNK 0.0621 39 H13 -0.6241 0.8229 -1.6344 H 1 UNK 0.0621 40 H14 1.9842 -1.2109 1.9301 H 1 UNK 0.0826 41 H15 2.0928 0.4845 2.2707 H 1 UNK 0.0826 42 H16 -2.4770 4.6721 0.6694 H 1 UNK 0.0618 43 H17 -0.5387 3.0236 -2.6764 H 1 UNK 0.0618 44 H18 4.1831 -1.0944 -2.1455 H 1 UNK 0.0727 45 H19 5.1853 -2.0800 -1.1125 H 1 UNK 0.0727 46 H20 6.1677 0.1641 -1.6350 H 1 UNK 0.0341 47 H21 5.9727 -0.1404 0.0756 H 1 UNK 0.0341 48 H22 -1.4666 4.9451 -1.5203 H 1 UNK 0.0618 49 H23 5.1923 2.0905 -0.4512 H 1 UNK 0.0792 50 H24 4.1067 1.4210 -1.6730 H 1 UNK 0.0792 51 H25 2.0924 -2.4929 0.7070 H 1 UNK 0.0689 52 H26 3.5895 -3.2873 0.2818 H 1 UNK 0.0689 53 H27 2.4390 -2.8668 -0.9643 H 1 UNK 0.0689 @BOND 1 1 9 1 2 2 14 1 3 2 17 1 4 3 14 2 5 4 20 1 6 4 21 1 7 4 25 1 8 5 20 2 9 5 24 1 10 6 7 1 11 6 8 1 12 6 9 1 13 7 10 1 14 8 11 1 15 9 13 1 16 9 14 1 17 10 12 1 18 11 12 1 19 13 15 ar 20 13 16 ar 21 15 18 ar 22 16 19 ar 23 17 20 1 24 18 23 ar 25 19 23 ar 26 21 22 1 27 22 24 1 28 1 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1 @MOLECULE FDBD00265 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0042 0.7200 0.0001 N.ar 1 UNK -0.2367 2 N1 -0.9418 -1.8805 -0.0005 N.ar 1 UNK -0.2091 3 N2 -3.1227 -1.1027 -0.0001 N.ar 1 UNK -0.1932 4 N3 -3.5935 1.2486 0.0000 N.ar 1 UNK -0.1978 5 N4 1.2882 -2.6905 -0.0001 N.pl3 1 UNK -0.3414 6 N5 -1.8087 2.7967 0.0001 N.pl3 1 UNK -0.3413 7 N6 -5.3343 -0.3172 0.0005 N.pl3 1 UNK -0.3274 8 C 0.8460 -0.3251 0.0001 C.ar 1 UNK 0.1113 9 C1 -1.3149 0.4480 -0.0001 C.ar 1 UNK 0.1482 10 C2 2.2472 0.0233 0.0004 C.ar 1 UNK 0.0037 11 C3 -1.8066 -0.8589 -0.0003 C.ar 1 UNK 0.1868 12 C4 0.3778 -1.6103 -0.0001 C.ar 1 UNK 0.1448 13 C5 -2.2638 1.4525 -0.0001 C.ar 1 UNK 0.1491 14 C6 2.9265 0.1923 -1.2077 C.ar 1 UNK -0.0525 15 C7 2.9273 0.1917 1.2082 C.ar 1 UNK -0.0525 16 C8 -3.9500 -0.0407 0.0001 C.ar 1 UNK 0.2163 17 C9 4.2803 0.5285 -1.2081 C.ar 1 UNK -0.0611 18 C10 4.2811 0.5278 1.2078 C.ar 1 UNK -0.0611 19 C11 4.9576 0.6962 -0.0003 C.ar 1 UNK -0.0617 20 H 0.9535 -3.6164 -0.0002 H 1 UNK 0.1438 21 H1 2.2574 -2.5174 0.0000 H 1 UNK 0.1438 22 H2 -2.4584 3.5364 0.0001 H 1 UNK 0.1438 23 H3 -0.8433 2.9895 0.0002 H 1 UNK 0.1438 24 H4 -5.6500 -1.2497 0.0006 H 1 UNK 0.1452 25 H5 -5.9840 0.4225 0.0007 H 1 UNK 0.1452 26 H6 2.4262 0.0683 -2.1018 H 1 UNK 0.0624 27 H7 2.4276 0.0673 2.1025 H 1 UNK 0.0624 28 H8 4.7808 0.6532 -2.1020 H 1 UNK 0.0618 29 H9 4.7822 0.6519 2.1014 H 1 UNK 0.0618 30 H10 5.9592 0.9449 -0.0006 H 1 UNK 0.0618 @BOND 1 1 8 ar 2 1 9 ar 3 2 11 ar 4 2 12 ar 5 3 11 ar 6 3 16 ar 7 4 13 ar 8 4 16 ar 9 5 12 1 10 6 13 1 11 7 16 1 12 8 10 1 13 8 12 ar 14 9 11 ar 15 9 13 ar 16 10 14 ar 17 10 15 ar 18 14 17 ar 19 15 18 ar 20 17 19 ar 21 18 19 ar 22 5 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 19 30 1 @MOLECULE FDBD00266 87 91 0 0 0 SMALL USER_CHARGES @ATOM 1 F 4.3431 7.8917 0.8056 F 1 UNK -0.1620 2 F1 5.6528 7.5954 2.5722 F 1 UNK -0.1620 3 F2 6.5177 7.5442 0.5300 F 1 UNK -0.1620 4 O 7.0565 0.7627 0.2977 O.3 1 UNK -0.3432 5 O1 5.6320 1.3130 -1.4852 O.3 1 UNK -0.3457 6 O2 5.6366 -3.2379 -0.1330 O.3 1 UNK -0.3805 7 O3 3.3168 4.1384 -2.0192 O.3 1 UNK -0.3874 8 O4 9.1855 0.1254 -1.2322 O.3 1 UNK -0.5057 9 O5 9.4991 -4.3344 2.0890 O.3 1 UNK -0.5057 10 O6 4.5932 -3.7758 2.9649 O.2 1 UNK -0.2907 11 O7 2.9206 -2.9424 0.1166 O.3 1 UNK -0.4568 12 O8 11.6678 -0.1826 -1.6929 O.2 1 UNK -0.2864 13 O9 11.9907 -4.4632 1.4843 O.2 1 UNK -0.2865 14 O10 5.0265 5.0871 2.2089 O.2 1 UNK -0.2660 15 O11 14.1481 -0.3158 -2.3025 O.3 1 UNK -0.4944 16 O12 2.7634 -5.0882 0.8090 O.2 1 UNK -0.2508 17 N 5.1324 5.2245 -0.0487 N.am 1 UNK -0.3024 18 C 6.8291 -0.6399 0.1119 C.3 1 UNK 0.0934 19 C1 5.6915 -2.6473 1.1696 C.3 1 UNK 0.1337 20 C2 5.7040 -1.1128 1.0569 C.3 1 UNK 0.0141 21 C3 6.9974 -3.0728 1.8665 C.3 1 UNK 0.0124 22 C4 8.1389 -1.4148 0.2938 C.ar 1 UNK 0.0302 23 C5 8.2192 -2.5429 1.1172 C.ar 1 UNK 0.0070 24 C6 5.8993 1.5111 -0.0897 C.3 1 UNK 0.1621 25 C7 4.8915 3.8020 -0.2078 C.3 1 UNK 0.0563 26 C8 6.1469 3.0052 0.1950 C.3 1 UNK 0.0194 27 C9 4.5497 3.4980 -1.6787 C.3 1 UNK 0.0995 28 C10 4.4169 1.9721 -1.8654 C.3 1 UNK 0.0864 29 C11 4.4906 -3.0790 1.9684 C.2 1 UNK 0.2020 30 C12 9.2776 -0.9789 -0.3906 C.ar 1 UNK 0.1345 31 C13 9.4350 -3.2142 1.2667 C.ar 1 UNK 0.1322 32 C14 10.5004 -1.6439 -0.2370 C.ar 1 UNK 0.0784 33 C15 10.5785 -2.7656 0.5961 C.ar 1 UNK 0.0782 34 C16 4.1186 1.6570 -3.3431 C.3 1 UNK -0.0361 35 C17 3.1388 -2.6155 1.4977 C.3 1 UNK 0.1530 36 C18 11.7368 -1.1595 -0.9649 C.2 1 UNK 0.2016 37 C19 11.9002 -3.4829 0.7629 C.2 1 UNK 0.1982 38 C20 13.0606 -1.8739 -0.7992 C.ar 1 UNK 0.0748 39 C21 13.1305 -2.9933 0.0360 C.ar 1 UNK 0.0367 40 C22 5.1769 5.7468 1.1927 C.2 1 UNK 0.3176 41 C23 14.2112 -1.4334 -1.4662 C.ar 1 UNK 0.1316 42 C24 14.3403 -3.6713 0.2075 C.ar 1 UNK -0.0500 43 C25 5.4294 7.2261 1.2816 C.3 1 UNK 0.4694 44 C26 15.4184 -2.1181 -1.2893 C.ar 1 UNK -0.0192 45 C27 15.4887 -3.2351 -0.4551 C.ar 1 UNK -0.0576 46 C28 2.7544 -4.2549 -0.0847 C.2 1 UNK 0.3075 47 C29 2.5518 -4.6375 -1.5246 C.3 1 UNK 0.0449 48 C30 2.3689 -6.1581 -1.6975 C.3 1 UNK -0.0432 49 C31 15.3816 0.0513 -2.9334 C.3 1 UNK 0.0788 50 C32 0.9347 -6.5541 -1.2999 C.3 1 UNK -0.0554 51 C33 0.7727 -8.0806 -1.4197 C.3 1 UNK -0.0653 52 H 6.4105 -2.9594 -0.6472 H 1 UNK 0.2108 53 H1 3.4066 5.0968 -1.8999 H 1 UNK 0.2100 54 H2 8.3669 0.5697 -1.3343 H 1 UNK 0.2922 55 H3 8.7314 -4.6317 2.5364 H 1 UNK 0.2922 56 H4 5.2615 5.7999 -0.8370 H 1 UNK 0.1493 57 H5 6.4989 -0.8336 -0.8873 H 1 UNK 0.0649 58 H6 4.7617 -0.7819 0.6730 H 1 UNK 0.0326 59 H7 5.8771 -0.6997 2.0286 H 1 UNK 0.0326 60 H8 7.0439 -4.1413 1.8992 H 1 UNK 0.0347 61 H9 7.0027 -2.6655 2.8559 H 1 UNK 0.0347 62 H10 5.0514 1.1767 0.4708 H 1 UNK 0.0910 63 H11 4.0742 3.5162 0.4209 H 1 UNK 0.0526 64 H12 6.9867 3.3454 -0.3741 H 1 UNK 0.0333 65 H13 6.3499 3.1482 1.2358 H 1 UNK 0.0333 66 H14 5.3264 3.8658 -2.3161 H 1 UNK 0.0638 67 H15 3.6178 1.6215 -1.2462 H 1 UNK 0.0620 68 H16 4.9233 2.0115 -3.9528 H 1 UNK 0.0255 69 H17 3.2101 2.1412 -3.6347 H 1 UNK 0.0255 70 H18 4.0152 0.5994 -3.4684 H 1 UNK 0.0255 71 H19 2.3836 -3.0883 2.0902 H 1 UNK 0.0779 72 H20 3.0945 -1.5515 1.6014 H 1 UNK 0.0779 73 H21 14.3848 -4.4965 0.8256 H 1 UNK 0.0625 74 H22 16.2659 -1.7939 -1.7808 H 1 UNK 0.0654 75 H23 16.3830 -3.7346 -0.3292 H 1 UNK 0.0619 76 H24 3.4062 -4.3260 -2.0884 H 1 UNK 0.0377 77 H25 1.6620 -4.1558 -1.8726 H 1 UNK 0.0377 78 H26 3.0672 -6.6742 -1.0722 H 1 UNK 0.0270 79 H27 2.5402 -6.4228 -2.7200 H 1 UNK 0.0270 80 H28 15.2253 0.9132 -3.5478 H 1 UNK 0.0660 81 H29 15.7279 -0.7602 -3.5388 H 1 UNK 0.0660 82 H30 16.1125 0.2749 -2.1846 H 1 UNK 0.0660 83 H31 0.2373 -6.0691 -1.9505 H 1 UNK 0.0263 84 H32 0.7483 -6.2535 -0.2901 H 1 UNK 0.0263 85 H33 0.9592 -8.3809 -2.4296 H 1 UNK 0.0230 86 H34 -0.2237 -8.3563 -1.1438 H 1 UNK 0.0230 87 H35 1.4701 -8.5654 -0.7689 H 1 UNK 0.0230 @BOND 1 43 1 1 2 43 2 1 3 43 3 1 4 24 4 1 5 24 5 1 6 28 5 1 7 27 7 1 8 30 8 1 9 31 9 1 10 29 10 2 11 35 11 1 12 11 46 1 13 36 12 2 14 37 13 2 15 40 14 2 16 41 15 1 17 15 49 1 18 46 16 2 19 17 25 1 20 40 17 am 21 4 18 1 22 18 20 1 23 18 22 1 24 19 6 1 25 20 19 1 26 19 21 1 27 19 29 1 28 23 21 1 29 22 23 ar 30 22 30 ar 31 23 31 ar 32 26 24 1 33 25 26 1 34 25 27 1 35 27 28 1 36 28 34 1 37 29 35 1 38 30 32 ar 39 31 33 ar 40 32 33 ar 41 32 36 1 42 33 37 1 43 36 38 1 44 37 39 1 45 38 39 ar 46 38 41 ar 47 39 42 ar 48 40 43 1 49 41 44 ar 50 42 45 ar 51 44 45 ar 52 46 47 1 53 47 48 1 54 48 50 1 55 50 51 1 56 6 52 1 57 7 53 1 58 8 54 1 59 9 55 1 60 17 56 1 61 18 57 1 62 20 58 1 63 20 59 1 64 21 60 1 65 21 61 1 66 24 62 1 67 25 63 1 68 26 64 1 69 26 65 1 70 27 66 1 71 28 67 1 72 34 68 1 73 34 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 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C15 1.5198 -2.2984 -1.1933 C.ar 1 UNK -0.0558 19 C16 1.9595 -2.7222 1.5288 C.ar 1 UNK -0.0614 20 C17 2.0088 -3.5268 -0.7487 C.ar 1 UNK -0.0614 21 C18 2.2287 -3.7386 0.6124 C.ar 1 UNK -0.0617 22 H 1.0196 1.0995 -2.4054 H 1 UNK 0.2106 23 H1 -3.1169 -1.0992 -0.8289 H 1 UNK 0.2033 24 H2 0.7451 1.0861 1.0892 H 1 UNK 0.0332 25 H3 3.0465 1.4444 -0.8056 H 1 UNK 0.0269 26 H4 3.0294 0.4956 0.6806 H 1 UNK 0.0269 27 H5 -0.5687 2.4342 -0.4224 H 1 UNK 0.0269 28 H6 0.8366 2.6493 -1.4655 H 1 UNK 0.0269 29 H7 -1.0111 -0.7321 -1.7480 H 1 UNK 0.0348 30 H8 -1.1141 0.9729 -1.2225 H 1 UNK 0.0348 31 H9 4.1334 2.6874 0.9475 H 1 UNK 0.0265 32 H10 2.7329 2.4646 1.9954 H 1 UNK 0.0265 33 H11 0.5186 3.6725 1.3339 H 1 UNK 0.0265 34 H12 0.5460 4.6204 -0.1527 H 1 UNK 0.0265 35 H13 2.8308 4.0541 -0.5428 H 1 UNK 0.0265 36 H14 2.6726 4.6730 1.1001 H 1 UNK 0.0265 37 H15 -1.3236 -1.3996 0.5809 H 1 UNK 0.0815 38 H16 -1.4456 0.2852 1.0436 H 1 UNK 0.0815 39 H17 -3.5644 -0.3354 1.9736 H 1 UNK 0.0814 40 H18 -3.7967 -1.8834 1.3033 H 1 UNK 0.0814 41 H19 -3.2434 1.1379 -1.4344 H 1 UNK 0.0814 42 H20 -3.1621 1.6739 0.1795 H 1 UNK 0.0814 43 H21 -5.8230 -0.0635 1.5026 H 1 UNK 0.0319 44 H22 -5.8215 -1.2196 0.2327 H 1 UNK 0.0319 45 H23 -5.4608 0.4627 -1.2962 H 1 UNK 0.0319 46 H24 -5.5332 1.6253 -0.0344 H 1 UNK 0.0319 47 H25 1.2674 -0.7342 1.7525 H 1 UNK 0.0621 48 H26 1.3532 -2.1297 -2.1977 H 1 UNK 0.0621 49 H27 2.1222 -2.8789 2.5358 H 1 UNK 0.0618 50 H28 2.2079 -4.2789 -1.4267 H 1 UNK 0.0618 51 H29 2.5906 -4.6474 0.9413 H 1 UNK 0.0618 @BOND 1 1 4 1 2 2 11 1 3 2 13 1 4 2 14 1 5 3 4 1 6 3 5 1 7 3 6 1 8 4 7 1 9 4 12 1 10 5 8 1 11 6 9 1 12 7 11 1 13 8 10 1 14 9 10 1 15 12 17 ar 16 12 18 ar 17 13 15 1 18 14 16 1 19 15 16 1 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 @MOLECULE FDBD00268 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2321 -1.9839 -1.4029 O.3 1 UNK -0.3819 2 O1 -2.6271 1.5025 -1.3985 O.3 1 UNK -0.5068 3 N 2.4382 0.8243 0.7285 N.4 1 UNK 0.2269 4 C 1.2976 -1.1635 -0.2287 C.3 1 UNK 0.1198 5 C1 2.3112 -0.0239 -0.4544 C.3 1 UNK -0.0030 6 C2 -0.0675 -0.6511 0.0834 C.ar 1 UNK -0.0106 7 C3 -0.7162 0.1969 -0.8143 C.ar 1 UNK -0.0144 8 C4 -0.6960 -1.0201 1.2728 C.ar 1 UNK -0.0557 9 C5 -1.9936 0.6757 -0.5226 C.ar 1 UNK 0.1172 10 C6 -1.9731 -0.5414 1.5644 C.ar 1 UNK -0.0580 11 C7 -2.6219 0.3065 0.6668 C.ar 1 UNK -0.0202 12 C8 3.4163 1.8781 0.5054 C.3 1 UNK -0.0448 13 H 2.1174 -2.3208 -1.6117 H 1 UNK 0.2105 14 H1 -2.2051 1.7506 -2.1975 H 1 UNK 0.2921 15 H2 2.7364 0.2531 1.5192 H 1 UNK 0.2012 16 H3 1.5333 1.2534 0.9220 H 1 UNK 0.2012 17 H4 1.6356 -1.7318 0.6126 H 1 UNK 0.0698 18 H5 3.2667 -0.4487 -0.6814 H 1 UNK 0.0843 19 H6 1.9602 0.5810 -1.2642 H 1 UNK 0.0843 20 H7 -0.2512 0.4701 -1.6942 H 1 UNK 0.0658 21 H8 -0.2160 -1.6473 1.9370 H 1 UNK 0.0621 22 H9 -2.4381 -0.8145 2.4443 H 1 UNK 0.0619 23 H10 -3.5669 0.6607 0.8827 H 1 UNK 0.0654 24 H11 4.3713 1.4409 0.3010 H 1 UNK 0.0777 25 H12 3.4847 2.4920 1.3791 H 1 UNK 0.0777 26 H13 3.1122 2.4764 -0.3280 H 1 UNK 0.0777 @BOND 1 1 4 1 2 2 9 1 3 3 5 1 4 3 12 1 5 4 5 1 6 4 6 1 7 6 7 ar 8 6 8 ar 9 7 9 ar 10 8 10 ar 11 9 11 ar 12 10 11 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBD00269 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4686 -2.2751 -0.0017 S.2 1 UNK 0.1038 2 O -1.8552 -0.2462 0.0002 O.3 1 UNK -0.4118 3 O1 -1.5116 2.0132 -0.0013 O.2 1 UNK -0.1771 4 N 2.4366 -0.3141 0.0008 N.ar 1 UNK -0.1068 5 N1 0.3171 0.5536 0.0002 N.ar 1 UNK 0.0044 6 C 1.0653 -0.7191 0.0002 C.ar 1 UNK 0.4950 7 C1 1.2663 1.5683 0.0003 C.ar 1 UNK 0.2459 8 C2 2.5002 1.0586 0.0005 C.ar 1 UNK 0.2340 9 C3 3.6298 -1.1399 0.0000 C.3 1 UNK 0.1407 10 C4 -1.0631 0.8675 -0.0006 C.2 1 UNK 0.6042 11 C5 -3.2690 -0.0167 0.0002 C.3 1 UNK 0.0959 12 C6 -3.9851 -1.3503 0.0011 C.3 1 UNK -0.0304 13 H 1.0476 2.5769 0.0002 H 1 UNK 0.1442 14 H1 3.3711 1.6124 0.0004 H 1 UNK 0.1435 15 H2 3.3490 -2.1724 0.0004 H 1 UNK 0.0989 16 H3 4.2108 -0.9280 0.8732 H 1 UNK 0.0989 17 H4 4.2094 -0.9283 -0.8741 H 1 UNK 0.0989 18 H5 -3.5425 0.5367 -0.8738 H 1 UNK 0.0697 19 H6 -3.5444 0.5419 0.8703 H 1 UNK 0.0697 20 H7 -3.7067 -1.9052 -0.8704 H 1 UNK 0.0262 21 H8 -5.0426 -1.1873 -0.0026 H 1 UNK 0.0262 22 H9 -3.7122 -1.9011 0.8769 H 1 UNK 0.0262 @BOND 1 1 6 2 2 2 10 1 3 2 11 1 4 3 10 2 5 4 6 ar 6 4 8 ar 7 4 9 1 8 5 6 ar 9 5 7 ar 10 5 10 am 11 7 8 ar 12 11 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 9 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBD00270 119 126 0 0 0 SMALL USER_CHARGES @ATOM 1 O 13.9273 -7.7392 0.0777 O.3 1 UNK -0.3480 2 C 15.0733 -6.8975 0.2667 C.3 1 UNK 0.0620 3 C1 16.3292 -7.7971 0.1895 C.3 1 UNK -0.0232 4 C2 16.9914 -7.9678 1.5727 C.3 1 UNK -0.0330 5 C3 17.4830 -6.5865 2.0785 C.3 1 UNK -0.0258 6 C4 16.3472 -5.5357 2.0133 C.3 1 UNK -0.0448 7 C5 14.9873 -6.1472 1.6176 C.3 1 UNK -0.0260 8 C6 18.1540 -8.9785 1.5019 C.3 1 UNK -0.0493 9 C7 19.2888 -8.4521 0.6035 C.3 1 UNK -0.0470 10 C8 19.8155 -7.0994 1.1286 C.3 1 UNK -0.0081 11 C9 18.6656 -6.0638 1.2184 C.3 1 UNK -0.0276 12 C10 20.9655 -6.5994 0.2105 C.3 1 UNK 0.0774 13 C11 21.2108 -5.0752 0.3550 C.3 1 UNK 0.0295 14 C12 20.7096 -4.5612 1.7207 C.3 1 UNK 0.0641 15 C13 19.1782 -4.7372 1.8344 C.3 1 UNK -0.0225 16 C14 20.6327 -6.8210 -1.2833 C.3 1 UNK -0.0226 17 C15 20.4999 -5.4394 -1.9526 C.3 1 UNK -0.0431 18 C16 20.3914 -4.4419 -0.7885 C.3 1 UNK -0.0057 19 C17 20.8386 -3.0592 -1.1725 C.2 1 UNK -0.0221 20 C18 21.7791 -2.7419 -2.0606 C.2 1 UNK 0.0252 21 C19 21.7418 -1.2818 -1.9749 C.2 1 UNK 0.3323 22 O1 20.8650 -0.7576 -1.1209 O.3 1 UNK -0.4571 23 C20 20.1865 -1.8735 -0.5169 C.3 1 UNK 0.1147 24 O2 22.4755 -0.5786 -2.6488 O.2 1 UNK -0.2456 25 C21 22.7106 -4.7544 0.1728 C.3 1 UNK -0.0540 26 O3 22.1491 -7.3480 0.5137 O.3 1 UNK -0.3876 27 C22 17.9251 -6.7252 3.5509 C.3 1 UNK -0.0590 28 C23 12.7373 -6.9750 -0.1619 C.3 1 UNK 0.1624 29 O4 12.3680 -6.2125 0.9969 O.3 1 UNK -0.3456 30 C24 11.2124 -5.4066 0.7338 C.3 1 UNK 0.0875 31 C25 9.9969 -6.3211 0.4805 C.3 1 UNK 0.1134 32 C26 10.2882 -7.2028 -0.7508 C.3 1 UNK 0.0884 33 C27 11.6094 -7.9628 -0.5270 C.3 1 UNK 0.0270 34 O5 8.8084 -5.5390 0.3030 O.3 1 UNK -0.3429 35 C28 7.6439 -6.3670 0.4033 C.3 1 UNK 0.1626 36 O6 7.5321 -7.2590 -0.7136 O.3 1 UNK -0.3456 37 O7 10.3865 -6.3906 -1.9246 O.3 1 UNK -0.3890 38 C29 6.3870 -5.4787 0.4823 C.3 1 UNK 0.0270 39 C30 5.1528 -6.3781 0.6843 C.3 1 UNK 0.0884 40 C31 5.1006 -7.4365 -0.4383 C.3 1 UNK 0.1134 41 C32 6.4515 -8.1797 -0.5144 C.3 1 UNK 0.0875 42 O8 5.2246 -7.0176 1.9625 O.3 1 UNK -0.3890 43 O9 2.4998 -7.1870 -1.4927 O.3 1 UNK -0.3456 44 C33 2.7757 -7.7328 -0.1949 C.3 1 UNK 0.1626 45 O10 4.0519 -8.3821 -0.1903 O.3 1 UNK -0.3429 46 C34 1.2698 -6.4499 -1.4800 C.3 1 UNK 0.0871 47 C35 0.0841 -7.3840 -1.1595 C.3 1 UNK 0.1070 48 C36 0.3212 -8.0547 0.2071 C.3 1 UNK 0.0881 49 C37 1.6919 -8.7566 0.1959 C.3 1 UNK 0.0270 50 O11 -1.1311 -6.6309 -1.1127 O.3 1 UNK -0.3867 51 O12 -0.7054 -9.0184 0.4568 O.3 1 UNK -0.3890 52 C38 10.9393 -4.5160 1.9602 C.3 1 UNK -0.0361 53 C39 6.4255 -9.1790 -1.6858 C.3 1 UNK -0.0361 54 C40 1.0587 -5.8051 -2.8626 C.3 1 UNK -0.0361 55 O13 21.0488 -3.1848 1.9106 O.3 1 UNK -0.3911 56 H 15.1201 -6.1458 -0.4933 H 1 UNK 0.0597 57 H1 17.0346 -7.3519 -0.4806 H 1 UNK 0.0293 58 H2 16.0282 -8.7629 -0.1590 H 1 UNK 0.0293 59 H3 16.2721 -8.3555 2.2635 H 1 UNK 0.0307 60 H4 16.6108 -4.7922 1.2904 H 1 UNK 0.0271 61 H5 16.2392 -5.1177 2.9923 H 1 UNK 0.0271 62 H6 14.6809 -6.8347 2.3781 H 1 UNK 0.0290 63 H7 14.2791 -5.3517 1.5149 H 1 UNK 0.0290 64 H8 17.7909 -9.9021 1.1019 H 1 UNK 0.0268 65 H9 18.5402 -9.1237 2.4892 H 1 UNK 0.0268 66 H10 18.9178 -8.3225 -0.3917 H 1 UNK 0.0269 67 H11 20.0908 -9.1604 0.6107 H 1 UNK 0.0269 68 H12 20.2040 -7.2280 2.1172 H 1 UNK 0.0331 69 H13 18.3181 -5.8976 0.2202 H 1 UNK 0.0310 70 H14 21.1905 -5.1392 2.4820 H 1 UNK 0.0600 71 H15 18.9102 -4.7179 2.8701 H 1 UNK 0.0293 72 H16 18.7259 -3.9377 1.2857 H 1 UNK 0.0293 73 H17 19.7119 -7.3583 -1.3742 H 1 UNK 0.0293 74 H18 21.4063 -7.3896 -1.7557 H 1 UNK 0.0293 75 H19 19.6227 -5.4006 -2.5641 H 1 UNK 0.0272 76 H20 21.3294 -5.2215 -2.5924 H 1 UNK 0.0272 77 H21 19.3783 -4.2846 -0.4824 H 1 UNK 0.0354 78 H22 22.3689 -3.3544 -2.6454 H 1 UNK 0.0689 79 H23 20.3375 -1.8882 0.5423 H 1 UNK 0.0746 80 H24 19.1255 -1.8464 -0.6529 H 1 UNK 0.0746 81 H25 23.2696 -5.1977 0.9702 H 1 UNK 0.0237 82 H26 22.8525 -3.6939 0.1843 H 1 UNK 0.0237 83 H27 23.0488 -5.1493 -0.7624 H 1 UNK 0.0237 84 H28 22.3791 -7.2249 1.4480 H 1 UNK 0.2102 85 H29 17.1056 -7.0856 4.1369 H 1 UNK 0.0235 86 H30 18.2360 -5.7707 3.9214 H 1 UNK 0.0235 87 H31 18.7402 -7.4154 3.6151 H 1 UNK 0.0235 88 H32 12.9086 -6.2818 -0.9588 H 1 UNK 0.0910 89 H33 11.3808 -4.7963 -0.1288 H 1 UNK 0.0621 90 H34 9.8314 -6.9542 1.3271 H 1 UNK 0.0649 91 H35 9.4897 -7.9024 -0.8843 H 1 UNK 0.0622 92 H36 11.4826 -8.6648 0.2705 H 1 UNK 0.0340 93 H37 11.8734 -8.4767 -1.4276 H 1 UNK 0.0340 94 H38 7.7335 -6.9588 1.2902 H 1 UNK 0.0910 95 H39 11.1079 -5.7513 -1.8160 H 1 UNK 0.2099 96 H40 6.2819 -4.9233 -0.4262 H 1 UNK 0.0340 97 H41 6.4762 -4.7960 1.3013 H 1 UNK 0.0340 98 H42 4.2649 -5.7823 0.6464 H 1 UNK 0.0622 99 H43 4.9071 -6.9399 -1.3661 H 1 UNK 0.0649 100 H44 6.6018 -8.6961 0.4106 H 1 UNK 0.0621 101 H45 6.0268 -7.5610 2.0076 H 1 UNK 0.2099 102 H46 2.7803 -6.9290 0.5114 H 1 UNK 0.0910 103 H47 1.3213 -5.6932 -0.7252 H 1 UNK 0.0621 104 H48 0.0062 -8.1302 -1.9224 H 1 UNK 0.0645 105 H49 0.3016 -7.3119 0.9770 H 1 UNK 0.0621 106 H50 1.9025 -9.1483 1.1691 H 1 UNK 0.0340 107 H51 1.6813 -9.5599 -0.5108 H 1 UNK 0.0340 108 H52 -1.0649 -5.9529 -0.4222 H 1 UNK 0.2100 109 H53 -0.6910 -9.6938 -0.2392 H 1 UNK 0.2099 110 H54 10.7719 -5.1325 2.8185 H 1 UNK 0.0255 111 H55 10.0731 -3.9147 1.7785 H 1 UNK 0.0255 112 H56 11.7832 -3.8820 2.1356 H 1 UNK 0.0255 113 H57 6.2747 -8.6493 -2.6032 H 1 UNK 0.0255 114 H58 5.6274 -9.8769 -1.5416 H 1 UNK 0.0255 115 H59 7.3564 -9.7051 -1.7266 H 1 UNK 0.0255 116 H60 1.0087 -6.5701 -3.6090 H 1 UNK 0.0255 117 H61 1.8758 -5.1489 -3.0786 H 1 UNK 0.0255 118 H62 0.1450 -5.2483 -2.8607 H 1 UNK 0.0255 119 H63 20.6189 -2.6485 1.2262 H 1 UNK 0.2098 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 4 8 1 7 6 5 1 8 5 11 1 9 5 27 1 10 7 6 1 11 8 9 1 12 9 10 1 13 11 10 1 14 10 12 1 15 11 15 1 16 12 13 1 17 12 16 1 18 12 26 1 19 14 13 1 20 13 18 1 21 13 25 1 22 15 14 1 23 14 55 1 24 16 17 1 25 18 17 1 26 18 19 1 27 19 20 2 28 19 23 1 29 20 21 1 30 22 21 1 31 21 24 2 32 23 22 1 33 28 1 1 34 29 28 1 35 33 28 1 36 30 29 1 37 31 30 1 38 30 52 1 39 31 32 1 40 34 31 1 41 32 33 1 42 32 37 1 43 35 34 1 44 36 35 1 45 38 35 1 46 41 36 1 47 39 38 1 48 40 39 1 49 39 42 1 50 40 41 1 51 45 40 1 52 41 53 1 53 44 43 1 54 43 46 1 55 44 45 1 56 44 49 1 57 46 47 1 58 46 54 1 59 47 48 1 60 47 50 1 61 48 49 1 62 48 51 1 63 2 56 1 64 3 57 1 65 3 58 1 66 4 59 1 67 6 60 1 68 6 61 1 69 7 62 1 70 7 63 1 71 8 64 1 72 8 65 1 73 9 66 1 74 9 67 1 75 10 68 1 76 11 69 1 77 14 70 1 78 15 71 1 79 15 72 1 80 16 73 1 81 16 74 1 82 17 75 1 83 17 76 1 84 18 77 1 85 20 78 1 86 23 79 1 87 23 80 1 88 25 81 1 89 25 82 1 90 25 83 1 91 26 84 1 92 27 85 1 93 27 86 1 94 27 87 1 95 28 88 1 96 30 89 1 97 31 90 1 98 32 91 1 99 33 92 1 100 33 93 1 101 35 94 1 102 37 95 1 103 38 96 1 104 38 97 1 105 39 98 1 106 40 99 1 107 41 100 1 108 42 101 1 109 44 102 1 110 46 103 1 111 47 104 1 112 48 105 1 113 49 106 1 114 49 107 1 115 50 108 1 116 51 109 1 117 52 110 1 118 52 111 1 119 52 112 1 120 53 113 1 121 53 114 1 122 53 115 1 123 54 116 1 124 54 117 1 125 54 118 1 126 55 119 1 @MOLECULE FDBD00271 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.9179 1.2515 -0.2893 S.O2 1 UNK 0.0560 2 O -0.4417 0.6935 1.8200 O.2 1 UNK -0.2701 3 O1 0.3585 -2.3795 0.6210 O.3 1 UNK -0.4944 4 O2 4.6183 2.5357 0.3281 O.2 1 UNK -0.1533 5 O3 6.1419 0.5466 0.0645 O.2 1 UNK -0.1533 6 N -4.6400 0.6756 -0.2668 N.4 1 UNK 0.2383 7 N1 -0.8727 0.6404 -0.4565 N.am 1 UNK -0.3059 8 N2 4.8585 1.4288 -1.9877 N.3 1 UNK -0.2035 9 C -3.2680 0.1513 -0.2187 C.3 1 UNK -0.0048 10 C1 -3.2482 -0.8487 -1.3767 C.3 1 UNK -0.0034 11 C2 -4.7017 -1.2645 -1.5748 C.3 1 UNK -0.0074 12 C3 -5.4824 -0.4954 -0.5220 C.3 1 UNK -0.0314 13 C4 -2.2029 1.2281 -0.3834 C.3 1 UNK 0.0548 14 C5 -5.0384 1.3635 0.9553 C.3 1 UNK -0.0345 15 C6 -6.4659 1.8742 0.8575 C.3 1 UNK -0.0245 16 C7 -0.1049 0.4250 0.6698 C.2 1 UNK 0.2478 17 C8 1.2396 -0.1574 0.4244 C.ar 1 UNK 0.0801 18 C9 2.2941 0.7089 0.2136 C.ar 1 UNK -0.0197 19 C10 1.4022 -1.5280 0.4125 C.ar 1 UNK 0.1323 20 C11 3.5643 0.1817 -0.0194 C.ar 1 UNK 0.1060 21 C12 2.6725 -2.0551 0.1792 C.ar 1 UNK -0.0173 22 C13 3.7536 -1.2003 -0.0367 C.ar 1 UNK -0.0319 23 C14 0.6452 -3.7758 0.5860 C.3 1 UNK 0.0788 24 H -4.7288 1.3876 -0.9918 H 1 UNK 0.2037 25 H1 -0.5099 0.3890 -1.3365 H 1 UNK 0.1492 26 H2 5.6124 2.0448 -2.2918 H 1 UNK 0.1442 27 H3 3.9608 1.8319 -2.2563 H 1 UNK 0.1442 28 H4 -3.0336 -0.2825 0.7309 H 1 UNK 0.0867 29 H5 -2.6461 -1.6977 -1.1284 H 1 UNK 0.0322 30 H6 -2.8309 -0.4221 -2.2648 H 1 UNK 0.0322 31 H7 -4.8137 -2.3187 -1.4295 H 1 UNK 0.0319 32 H8 -5.0476 -1.0513 -2.5647 H 1 UNK 0.0319 33 H9 -6.4423 -0.2034 -0.8938 H 1 UNK 0.0814 34 H10 -5.6773 -1.0711 0.3586 H 1 UNK 0.0814 35 H11 -2.3939 1.7743 -1.2835 H 1 UNK 0.0518 36 H12 -2.2418 1.8783 0.4655 H 1 UNK 0.0518 37 H13 -4.3817 2.1922 1.1194 H 1 UNK 0.0812 38 H14 -4.9814 0.6703 1.7684 H 1 UNK 0.0812 39 H15 -6.5412 2.5698 0.0480 H 1 UNK 0.0281 40 H16 -6.7341 2.3607 1.7720 H 1 UNK 0.0281 41 H17 -7.1278 1.0517 0.6837 H 1 UNK 0.0281 42 H18 2.1448 1.7299 0.2282 H 1 UNK 0.0646 43 H19 2.8125 -3.0775 0.1663 H 1 UNK 0.0655 44 H20 4.6934 -1.5903 -0.2092 H 1 UNK 0.0638 45 H21 -0.2534 -4.3290 0.7631 H 1 UNK 0.0660 46 H22 1.3640 -4.0114 1.3428 H 1 UNK 0.0660 47 H23 1.0402 -4.0349 -0.3741 H 1 UNK 0.0660 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 20 1 5 2 16 2 6 3 19 1 7 3 23 1 8 6 9 1 9 6 12 1 10 6 14 1 11 7 13 1 12 7 16 am 13 9 10 1 14 9 13 1 15 10 11 1 16 11 12 1 17 14 15 1 18 16 17 1 19 17 18 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 22 ar 25 6 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 15 41 1 43 18 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 23 46 1 48 23 47 1 @MOLECULE FDBD00272 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.0189 0.6105 -1.1740 S.3 1 UNK -0.0857 2 N -3.2584 -0.3276 0.1418 N.4 1 UNK 0.2379 3 N1 0.4603 -0.0774 0.4522 N.pl3 1 UNK -0.2929 4 C -1.9003 0.0524 -0.2519 C.3 1 UNK -0.0074 5 C1 -0.9181 -0.4203 0.8250 C.3 1 UNK 0.0600 6 C2 -1.5967 -0.5587 -1.6198 C.3 1 UNK -0.0201 7 C3 -3.3771 -1.7823 0.2231 C.3 1 UNK -0.0345 8 C4 -4.2333 0.2142 -0.8032 C.3 1 UNK -0.0345 9 C5 1.3682 -1.1480 0.2524 C.ar 1 UNK 0.0480 10 C6 0.7960 1.2986 0.3869 C.ar 1 UNK 0.0480 11 C7 2.5750 -0.9554 -0.4489 C.ar 1 UNK 0.0341 12 C8 1.9461 1.7337 -0.3009 C.ar 1 UNK 0.0341 13 C9 -4.7396 -2.1916 0.6803 C.3 1 UNK -0.0245 14 C10 -4.1275 1.7016 -0.9000 C.3 1 UNK -0.0245 15 C11 1.1283 -2.4388 0.7723 C.ar 1 UNK -0.0393 16 C12 0.0225 2.2884 1.0321 C.ar 1 UNK -0.0393 17 C13 3.4756 -2.0188 -0.6374 C.ar 1 UNK -0.0462 18 C14 2.2790 3.0989 -0.3554 C.ar 1 UNK -0.0462 19 C15 2.0292 -3.4909 0.5864 C.ar 1 UNK -0.0599 20 C16 0.3607 3.6435 0.9790 C.ar 1 UNK -0.0599 21 C17 3.2026 -3.2815 -0.1219 C.ar 1 UNK -0.0606 22 C18 1.4884 4.0495 0.2819 C.ar 1 UNK -0.0606 23 H -3.4509 0.0638 1.0638 H 1 UNK 0.2036 24 H1 -1.8038 1.1147 -0.3363 H 1 UNK 0.0864 25 H2 -1.1596 0.0531 1.7537 H 1 UNK 0.0524 26 H3 -0.9958 -1.4832 0.9208 H 1 UNK 0.0524 27 H4 -1.6865 -1.6234 -1.5627 H 1 UNK 0.0285 28 H5 -0.6007 -0.3000 -1.9129 H 1 UNK 0.0285 29 H6 -2.2904 -0.1805 -2.3413 H 1 UNK 0.0285 30 H7 -2.6510 -2.1530 0.9161 H 1 UNK 0.0812 31 H8 -3.2120 -2.1895 -0.7525 H 1 UNK 0.0812 32 H9 -5.2182 -0.0445 -0.4745 H 1 UNK 0.0812 33 H10 -4.0348 -0.2019 -1.7688 H 1 UNK 0.0812 34 H11 -4.9231 -1.7929 1.6561 H 1 UNK 0.0281 35 H12 -4.7985 -3.2594 0.7144 H 1 UNK 0.0281 36 H13 -5.4728 -1.8156 -0.0023 H 1 UNK 0.0281 37 H14 -4.3232 2.1362 0.0580 H 1 UNK 0.0281 38 H15 -4.8419 2.0646 -1.6090 H 1 UNK 0.0281 39 H16 -3.1416 1.9691 -1.2183 H 1 UNK 0.0281 40 H17 0.2616 -2.6104 1.3056 H 1 UNK 0.0636 41 H18 -0.8178 2.0026 1.5587 H 1 UNK 0.0636 42 H19 4.3489 -1.8606 -1.1641 H 1 UNK 0.0629 43 H20 3.1193 3.3989 -0.8740 H 1 UNK 0.0629 44 H21 1.8211 -4.4235 0.9762 H 1 UNK 0.0618 45 H22 -0.2288 4.3417 1.4585 H 1 UNK 0.0618 46 H23 3.8685 -4.0567 -0.2656 H 1 UNK 0.0618 47 H24 1.7393 5.0495 0.2362 H 1 UNK 0.0618 @BOND 1 1 11 1 2 1 12 1 3 2 4 1 4 2 7 1 5 2 8 1 6 3 5 1 7 3 9 1 8 3 10 1 9 4 5 1 10 4 6 1 11 7 13 1 12 8 14 1 13 9 11 ar 14 9 15 ar 15 10 12 ar 16 10 16 ar 17 11 17 ar 18 12 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 21 ar 24 20 22 ar 25 2 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 13 34 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-0.9527 C.2 1 UNK 0.3376 19 C9 0.1186 1.2095 -1.5882 C.ar 1 UNK -0.0575 20 C10 -3.1684 -0.9740 2.8987 C.3 1 UNK -0.0260 21 C11 0.6073 -3.7572 1.6985 C.3 1 UNK -0.0260 22 C12 1.4940 2.1007 0.6693 C.ar 1 UNK 0.1219 23 C13 0.9289 2.3421 -1.6673 C.ar 1 UNK -0.0593 24 C14 -4.5644 1.0642 -1.3926 C.3 1 UNK 0.0978 25 C15 1.6166 2.7877 -0.5385 C.ar 1 UNK -0.0316 26 C16 3.1809 -2.1137 -1.6133 C.3 1 UNK 0.1160 27 C17 -3.8975 2.1387 -2.2379 C.3 1 UNK -0.0280 28 C18 -5.5790 0.2620 -2.1931 C.3 1 UNK -0.0280 29 C19 4.4412 -1.3722 -1.2112 C.3 1 UNK 0.0815 30 C20 5.3425 0.7745 -0.8916 C.3 1 UNK 0.0366 31 H 3.3871 3.8873 2.4737 H 1 UNK 0.3292 32 H1 -1.2548 -2.6235 2.9759 H 1 UNK 0.1516 33 H2 -1.3237 -0.8934 -1.2481 H 1 UNK 0.0451 34 H3 0.5929 0.4600 1.6419 H 1 UNK 0.0643 35 H4 -0.3903 0.8798 -2.4233 H 1 UNK 0.0621 36 H5 -3.0063 -1.6714 3.6938 H 1 UNK 0.0290 37 H6 -4.1368 -1.1365 2.4737 H 1 UNK 0.0290 38 H7 -3.1097 0.0234 3.2816 H 1 UNK 0.0290 39 H8 0.2544 -4.0743 2.6576 H 1 UNK 0.0290 40 H9 1.6371 -3.4764 1.7724 H 1 UNK 0.0290 41 H10 0.5058 -4.5595 0.9979 H 1 UNK 0.0290 42 H11 1.0196 2.8503 -2.5609 H 1 UNK 0.0618 43 H12 -5.0847 1.5492 -0.5933 H 1 UNK 0.0728 44 H13 2.2161 3.6257 -0.5969 H 1 UNK 0.0640 45 H14 2.9010 -1.8324 -2.6070 H 1 UNK 0.0721 46 H15 3.3574 -3.1686 -1.5830 H 1 UNK 0.0721 47 H16 -3.3687 1.6792 -3.0467 H 1 UNK 0.0265 48 H17 -3.2114 2.6938 -1.6329 H 1 UNK 0.0265 49 H18 -4.6433 2.7990 -2.6288 H 1 UNK 0.0265 50 H19 -5.0836 -0.2346 -3.0011 H 1 UNK 0.0265 51 H20 -6.3263 0.9207 -2.5838 H 1 UNK 0.0265 52 H21 -6.0409 -0.4644 -1.5575 H 1 UNK 0.0265 53 H22 4.7112 -1.6402 -0.2111 H 1 UNK 0.0593 54 H23 5.2404 -1.6331 -1.8731 H 1 UNK 0.0593 55 H24 5.1246 1.8201 -0.9555 H 1 UNK 0.0524 56 H25 6.1593 0.5400 -1.5417 H 1 UNK 0.0524 57 H26 5.6054 0.5259 0.1154 H 1 UNK 0.0524 @BOND 1 1 16 1 2 1 24 1 3 2 18 1 4 2 26 1 5 3 16 2 6 4 18 2 7 5 29 1 8 5 30 1 9 6 9 1 10 7 9 2 11 8 14 1 12 8 15 1 13 9 22 1 14 10 11 1 15 10 12 1 16 10 13 1 17 11 14 2 18 11 16 1 19 12 15 2 20 12 18 1 21 13 17 ar 22 13 19 ar 23 14 20 1 24 15 21 1 25 17 22 ar 26 19 23 ar 27 22 25 ar 28 23 25 ar 29 24 27 1 30 24 28 1 31 26 29 1 32 6 31 1 33 8 32 1 34 10 33 1 35 17 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 43 23 42 1 44 24 43 1 45 25 44 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 50 27 49 1 51 28 50 1 52 28 51 1 53 28 52 1 54 29 53 1 55 29 54 1 56 30 55 1 57 30 56 1 58 30 57 1 @MOLECULE FDBD00274 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4727 -0.0273 -1.7756 Cl 1 UNK -0.1139 2 O -1.9418 1.0034 -1.0542 O.3 1 UNK -0.4494 3 O1 1.3884 -2.0654 1.5180 O.3 1 UNK -0.3900 4 O2 -3.7782 1.2519 1.5331 O.2 1 UNK -0.2895 5 O3 -4.6756 -1.1066 0.4230 O.3 1 UNK -0.4568 6 O4 -3.7867 2.3770 -0.8722 O.2 1 UNK -0.2508 7 O5 7.3084 -1.0260 -2.0210 O.2 1 UNK -0.2879 8 O6 -4.3033 -3.3324 -0.0581 O.2 1 UNK -0.2509 9 C -0.4300 0.3474 0.7893 C.3 1 UNK 0.0207 10 C1 0.6484 1.4000 0.4413 C.3 1 UNK -0.0266 11 C2 2.0731 0.9508 0.8084 C.3 1 UNK -0.0146 12 C3 2.4535 -0.3841 0.0511 C.3 1 UNK 0.0864 13 C4 -1.7120 1.1246 0.3553 C.3 1 UNK 0.1821 14 C5 0.0900 2.6768 1.0630 C.3 1 UNK -0.0426 15 C6 -0.1094 -0.9377 -0.0077 C.3 1 UNK -0.0154 16 C7 -1.4177 2.6200 0.7028 C.3 1 UNK 0.0042 17 C8 1.3299 -1.4661 0.2290 C.3 1 UNK 0.0762 18 C9 3.9302 -0.8460 0.4491 C.3 1 UNK 0.0294 19 C10 3.1026 2.0730 0.5723 C.3 1 UNK -0.0445 20 C11 -0.5085 0.0262 2.3090 C.3 1 UNK -0.0551 21 C12 4.5254 1.6292 0.9041 C.3 1 UNK -0.0301 22 C13 4.8823 0.3370 0.2112 C.2 1 UNK -0.0545 23 C14 -3.0016 0.5639 0.8723 C.2 1 UNK 0.2144 24 C15 -2.2583 3.2499 1.8097 C.3 1 UNK -0.0583 25 C16 4.0921 -1.2582 1.9350 C.3 1 UNK -0.0506 26 C17 4.3565 -2.0738 -0.3468 C.2 1 UNK -0.0688 27 C18 5.9615 0.2702 -0.5844 C.2 1 UNK -0.0148 28 C19 -3.2858 -0.8844 0.5354 C.3 1 UNK 0.1542 29 C20 5.4320 -2.1415 -1.1378 C.2 1 UNK -0.0180 30 C21 -3.0217 1.6880 -1.5330 C.2 1 UNK 0.3078 31 C22 6.3146 -0.9714 -1.3042 C.2 1 UNK 0.1787 32 C23 -3.1226 1.4580 -3.0227 C.3 1 UNK 0.0421 33 C24 -4.3152 2.1739 -3.6321 C.3 1 UNK -0.0552 34 C25 -5.0629 -2.3899 0.1186 C.2 1 UNK 0.3072 35 C26 -6.5698 -2.4585 0.0360 C.3 1 UNK 0.0421 36 C27 -7.0602 -3.8518 -0.3173 C.3 1 UNK -0.0552 37 H 2.2845 -2.4003 1.6785 H 1 UNK 0.2099 38 H1 0.8127 1.5630 -0.6034 H 1 UNK 0.0311 39 H2 2.0942 0.7389 1.8570 H 1 UNK 0.0322 40 H3 0.5528 3.5435 0.6393 H 1 UNK 0.0272 41 H4 0.2665 2.7412 2.1164 H 1 UNK 0.0272 42 H5 -0.2267 -0.7283 -1.0504 H 1 UNK 0.0297 43 H6 -0.7841 -1.6961 0.3308 H 1 UNK 0.0297 44 H7 -1.6876 3.2079 -0.1495 H 1 UNK 0.0341 45 H8 1.5332 -2.1899 -0.5324 H 1 UNK 0.0611 46 H9 2.8493 2.9088 1.1905 H 1 UNK 0.0272 47 H10 3.0730 2.3331 -0.4652 H 1 UNK 0.0272 48 H11 -0.7306 0.9212 2.8517 H 1 UNK 0.0237 49 H12 0.4300 -0.3675 2.6393 H 1 UNK 0.0237 50 H13 -1.2789 -0.6961 2.4816 H 1 UNK 0.0237 51 H14 4.6075 1.4898 1.9618 H 1 UNK 0.0310 52 H15 5.1994 2.3875 0.5641 H 1 UNK 0.0310 53 H16 -2.0738 2.7396 2.7319 H 1 UNK 0.0234 54 H17 -3.2955 3.1701 1.5592 H 1 UNK 0.0234 55 H18 -1.9950 4.2817 1.9142 H 1 UNK 0.0234 56 H19 3.8093 -0.4407 2.5648 H 1 UNK 0.0242 57 H20 5.1128 -1.5175 2.1240 H 1 UNK 0.0242 58 H21 3.4659 -2.1008 2.1417 H 1 UNK 0.0242 59 H22 3.7691 -2.9188 -0.2690 H 1 UNK 0.0582 60 H23 6.5582 1.1048 -0.6960 H 1 UNK 0.0656 61 H24 -2.8148 -1.1279 -0.3940 H 1 UNK 0.0780 62 H25 -2.9007 -1.5022 1.3195 H 1 UNK 0.0780 63 H26 5.6465 -3.0194 -1.6360 H 1 UNK 0.0653 64 H27 -3.2211 0.4080 -3.2037 H 1 UNK 0.0375 65 H28 -2.2363 1.8490 -3.4771 H 1 UNK 0.0375 66 H29 -5.2172 1.8007 -3.1940 H 1 UNK 0.0235 67 H30 -4.3335 2.0012 -4.6879 H 1 UNK 0.0235 68 H31 -4.2351 3.2242 -3.4438 H 1 UNK 0.0235 69 H32 -6.9056 -1.7740 -0.7147 H 1 UNK 0.0375 70 H33 -6.9642 -2.2046 0.9977 H 1 UNK 0.0375 71 H34 -6.6792 -4.1313 -1.2773 H 1 UNK 0.0235 72 H35 -8.1299 -3.8577 -0.3426 H 1 UNK 0.0235 73 H36 -6.7171 -4.5481 0.4191 H 1 UNK 0.0235 @BOND 1 1 12 1 2 2 13 1 3 2 30 1 4 3 17 1 5 4 23 2 6 5 28 1 7 5 34 1 8 6 30 2 9 7 31 2 10 8 34 2 11 9 10 1 12 9 13 1 13 9 15 1 14 9 20 1 15 10 11 1 16 10 14 1 17 11 12 1 18 11 19 1 19 12 17 1 20 12 18 1 21 13 16 1 22 13 23 1 23 14 16 1 24 15 17 1 25 16 24 1 26 18 22 1 27 18 25 1 28 18 26 1 29 19 21 1 30 21 22 1 31 22 27 2 32 23 28 1 33 26 29 2 34 27 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 34 35 1 39 35 36 1 40 3 37 1 41 10 38 1 42 11 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 24 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 27 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 71 33 68 1 72 35 69 1 73 35 70 1 74 36 71 1 75 36 72 1 76 36 73 1 @MOLECULE FDBD00275 42 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7138 -0.3398 0.0876 O.3 1 UNK -0.4497 2 O1 -2.3001 1.4456 0.2513 O.3 1 UNK -0.4499 3 O2 2.1598 0.0155 1.8362 O.2 1 UNK -0.2265 4 O3 -2.9298 2.6525 -1.6053 O.2 1 UNK -0.2267 5 N 2.8551 0.1975 -0.3696 N.am 1 UNK -0.2788 6 N1 -2.8412 3.6255 0.4762 N.am 1 UNK -0.2950 7 C -1.6628 -0.9350 0.2831 C.3 1 UNK 0.0363 8 C1 -1.5139 -2.1605 -0.6668 C.3 1 UNK -0.0416 9 C2 -0.3356 -0.6056 1.0078 C.3 1 UNK 0.1025 10 C3 -2.1267 0.2875 -0.5536 C.3 1 UNK 0.1025 11 C4 -2.7441 -1.2006 1.3494 C.3 1 UNK -0.0533 12 C5 -1.1611 -3.4877 0.0151 C.3 1 UNK -0.0552 13 C6 -1.0942 -4.6246 -0.9955 C.3 1 UNK -0.0653 14 C7 1.9357 -0.0362 0.6314 C.2 1 UNK 0.4005 15 C8 4.2365 0.5421 -0.1250 C.3 1 UNK 0.0206 16 C9 -2.7092 2.5777 -0.4011 C.2 1 UNK 0.3977 17 C10 4.3895 2.0514 0.0114 C.3 1 UNK -0.0468 18 C11 5.1283 -0.0053 -1.2326 C.3 1 UNK -0.0468 19 H 2.5529 0.1254 -1.3038 H 1 UNK 0.1523 20 H1 -2.6470 3.4944 1.4324 H 1 UNK 0.1482 21 H2 -3.1301 4.5080 0.1491 H 1 UNK 0.1482 22 H3 -0.7416 -1.9377 -1.3731 H 1 UNK 0.0273 23 H4 -2.4767 -2.3060 -1.1103 H 1 UNK 0.0273 24 H5 -0.4821 0.2561 1.6250 H 1 UNK 0.0704 25 H6 -0.0567 -1.4552 1.5954 H 1 UNK 0.0704 26 H7 -1.3906 0.4937 -1.3023 H 1 UNK 0.0704 27 H8 -3.0706 0.0472 -0.9965 H 1 UNK 0.0704 28 H9 -2.4568 -2.0401 1.9473 H 1 UNK 0.0237 29 H10 -3.6767 -1.4083 0.8677 H 1 UNK 0.0237 30 H11 -2.8494 -0.3377 1.9733 H 1 UNK 0.0237 31 H12 -1.9088 -3.7141 0.7463 H 1 UNK 0.0263 32 H13 -0.2009 -3.3872 0.4764 H 1 UNK 0.0263 33 H14 -2.0478 -4.7392 -1.4671 H 1 UNK 0.0230 34 H15 -0.8329 -5.5329 -0.4938 H 1 UNK 0.0230 35 H16 -0.3548 -4.4007 -1.7358 H 1 UNK 0.0230 36 H17 4.5453 0.0933 0.7959 H 1 UNK 0.0494 37 H18 4.0861 2.5244 -0.8992 H 1 UNK 0.0247 38 H19 5.4130 2.2894 0.2131 H 1 UNK 0.0247 39 H20 3.7768 2.4007 0.8161 H 1 UNK 0.0247 40 H21 4.8414 0.4275 -2.1682 H 1 UNK 0.0247 41 H22 5.0213 -1.0687 -1.2838 H 1 UNK 0.0247 42 H23 6.1484 0.2409 -1.0236 H 1 UNK 0.0247 @BOND 1 1 9 1 2 1 14 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 16 2 7 5 14 am 8 5 15 1 9 6 16 am 10 7 8 1 11 7 9 1 12 7 10 1 13 7 11 1 14 8 12 1 15 12 13 1 16 15 17 1 17 15 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1 35 15 36 1 36 17 37 1 37 17 38 1 38 17 39 1 39 18 40 1 40 18 41 1 41 18 42 1 @MOLECULE FDBD00276 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.5193 -0.1943 -0.6738 O.2 1 UNK -0.2974 2 O1 -6.0868 -0.2507 1.0003 O.2 1 UNK -0.2927 3 C 1.4339 0.9512 0.3837 C.3 1 UNK -0.0319 4 C1 2.3077 -0.2438 -0.0536 C.3 1 UNK -0.0195 5 C2 0.0467 0.9463 -0.2670 C.3 1 UNK -0.0338 6 C3 -0.6905 -0.3711 0.1300 C.3 1 UNK -0.0288 7 C4 -2.1518 -0.4560 -0.4583 C.3 1 UNK -0.0072 8 C5 3.6031 0.0988 0.7150 C.3 1 UNK 0.0229 9 C6 1.6068 -1.5287 0.4072 C.3 1 UNK -0.0464 10 C7 0.1769 -1.6282 -0.1541 C.3 1 UNK -0.0486 11 C8 2.3480 2.1533 0.1720 C.3 1 UNK -0.0488 12 C9 -0.7800 2.1632 0.1673 C.3 1 UNK -0.0459 13 C10 3.7406 1.6284 0.5654 C.3 1 UNK -0.0427 14 C11 -2.9014 0.8486 -0.1581 C.2 1 UNK -0.0601 15 C12 2.5671 -0.3066 -1.5816 C.3 1 UNK -0.0587 16 C13 -2.1694 2.1357 -0.4566 C.3 1 UNK -0.0305 17 C14 -2.8808 -1.6553 0.2149 C.3 1 UNK -0.0367 18 C15 -2.1473 -0.6683 -1.9890 C.3 1 UNK -0.0556 19 C16 4.8185 -0.6330 0.2370 C.2 1 UNK 0.1339 20 C17 -4.3900 -1.6330 0.0305 C.3 1 UNK 0.0107 21 C18 -4.1546 0.9011 0.3236 C.2 1 UNK -0.0194 22 C19 -4.9586 -0.3272 0.5179 C.2 1 UNK 0.1561 23 C20 5.1424 -1.9304 0.9272 C.3 1 UNK -0.0058 24 H 1.1197 0.9380 1.4064 H 1 UNK 0.0309 25 H1 0.1636 0.9987 -1.3293 H 1 UNK 0.0307 26 H2 -0.8271 -0.3461 1.1909 H 1 UNK 0.0312 27 H3 3.5334 -0.2147 1.7357 H 1 UNK 0.0383 28 H4 1.5612 -1.5348 1.4762 H 1 UNK 0.0271 29 H5 2.1675 -2.3642 0.0432 H 1 UNK 0.0271 30 H6 0.2379 -1.7649 -1.2136 H 1 UNK 0.0268 31 H7 -0.2962 -2.4536 0.3356 H 1 UNK 0.0268 32 H8 2.0566 2.9692 0.8000 H 1 UNK 0.0268 33 H9 2.3144 2.5277 -0.8298 H 1 UNK 0.0268 34 H10 -0.2764 3.0555 -0.1412 H 1 UNK 0.0271 35 H11 -0.8858 2.1388 1.2318 H 1 UNK 0.0271 36 H12 4.4536 1.8631 -0.1972 H 1 UNK 0.0272 37 H13 4.0822 2.0780 1.4743 H 1 UNK 0.0272 38 H14 3.0558 0.5913 -1.8976 H 1 UNK 0.0235 39 H15 1.6351 -0.4061 -2.0978 H 1 UNK 0.0235 40 H16 3.1893 -1.1483 -1.8034 H 1 UNK 0.0235 41 H17 -2.0734 2.2399 -1.5172 H 1 UNK 0.0310 42 H18 -2.7349 2.9412 -0.0367 H 1 UNK 0.0310 43 H19 -2.6680 -1.6349 1.2633 H 1 UNK 0.0278 44 H20 -2.5207 -2.5456 -0.2568 H 1 UNK 0.0278 45 H21 -1.6479 0.1517 -2.4613 H 1 UNK 0.0238 46 H22 -3.1550 -0.7246 -2.3442 H 1 UNK 0.0238 47 H23 -1.6359 -1.5790 -2.2213 H 1 UNK 0.0238 48 H24 -4.8252 -2.4367 0.5869 H 1 UNK 0.0345 49 H25 -4.6143 -1.7426 -1.0100 H 1 UNK 0.0345 50 H26 -4.5656 1.8169 0.5633 H 1 UNK 0.0652 51 H27 6.0268 -2.3521 0.4972 H 1 UNK 0.0306 52 H28 4.3268 -2.6123 0.8059 H 1 UNK 0.0306 53 H29 5.3039 -1.7494 1.9693 H 1 UNK 0.0306 @BOND 1 1 19 2 2 2 22 2 3 3 4 1 4 3 5 1 5 3 11 1 6 4 8 1 7 4 9 1 8 4 15 1 9 5 6 1 10 5 12 1 11 6 7 1 12 6 10 1 13 7 14 1 14 7 17 1 15 7 18 1 16 8 13 1 17 8 19 1 18 9 10 1 19 11 13 1 20 12 16 1 21 14 16 1 22 14 21 2 23 17 20 1 24 19 23 1 25 20 22 1 26 21 22 1 27 3 24 1 28 5 25 1 29 6 26 1 30 8 27 1 31 9 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 18 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 23 51 1 55 23 52 1 56 23 53 1 @MOLECULE FDBD00277 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4631 -0.7792 -1.4832 O.3 1 UNK -0.3816 2 N 3.4346 0.6147 0.1152 N.4 1 UNK 0.2226 3 C 1.1149 0.3433 -0.6681 C.3 1 UNK 0.1222 4 C1 2.0500 0.4124 0.5603 C.3 1 UNK 0.0035 5 C2 -0.3482 0.1874 -0.3121 C.ar 1 UNK -0.0138 6 C3 2.0069 -0.8631 1.4039 C.3 1 UNK -0.0190 7 C4 -0.8786 -1.0839 -0.1781 C.ar 1 UNK -0.0559 8 C5 -1.1228 1.3193 -0.1280 C.ar 1 UNK -0.0559 9 C6 -2.2266 -1.2278 0.1501 C.ar 1 UNK -0.0614 10 C7 -2.4708 1.1752 0.2004 C.ar 1 UNK -0.0614 11 C8 -3.0226 -0.0983 0.3395 C.ar 1 UNK -0.0617 12 H 2.3979 -0.7183 -1.7350 H 1 UNK 0.2105 13 H1 3.4895 1.4615 -0.4508 H 1 UNK 0.1998 14 H2 3.7333 -0.1862 -0.4413 H 1 UNK 0.1998 15 H3 4.0428 0.7094 0.9285 H 1 UNK 0.1998 16 H4 1.2453 1.2755 -1.1769 H 1 UNK 0.0701 17 H5 1.7088 1.2284 1.1625 H 1 UNK 0.0876 18 H6 2.3454 -1.6909 0.8164 H 1 UNK 0.0285 19 H7 1.0031 -1.0426 1.7280 H 1 UNK 0.0285 20 H8 2.6420 -0.7479 2.2573 H 1 UNK 0.0285 21 H9 -0.2839 -1.9154 -0.3193 H 1 UNK 0.0621 22 H10 -0.7082 2.2586 -0.2324 H 1 UNK 0.0621 23 H11 -2.6350 -2.1700 0.2528 H 1 UNK 0.0618 24 H12 -3.0599 2.0109 0.3405 H 1 UNK 0.0618 25 H13 -4.0199 -0.2048 0.5826 H 1 UNK 0.0618 @BOND 1 1 3 1 2 2 4 1 3 3 4 1 4 3 5 1 5 4 6 1 6 5 7 ar 7 5 8 ar 8 7 9 ar 9 8 10 ar 10 9 11 ar 11 10 11 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBD00278 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 7.7854 2.0528 1.6778 Cl 1 UNK -0.0830 2 F 7.6449 -0.6121 -1.8761 F 1 UNK -0.1658 3 F1 8.2926 1.3717 -1.2854 F 1 UNK -0.1658 4 F2 8.7282 -0.3356 -0.0110 F 1 UNK -0.1658 5 O -4.6181 -2.3969 0.0885 O.3 1 UNK -0.4559 6 O1 1.3131 -0.0372 1.1635 O.2 1 UNK -0.2522 7 O2 -5.1711 2.2897 -1.7172 O.2 1 UNK -0.2685 8 N 2.9721 -0.7178 -0.3445 N.am 1 UNK -0.2692 9 N1 0.8074 -1.4806 -0.6055 N.am 1 UNK -0.2692 10 N2 -7.0459 0.8760 0.9036 N.ar 1 UNK -0.2501 11 N3 -6.8717 3.1925 -0.4250 N.am 1 UNK -0.3132 12 C 4.1137 -0.0687 0.1262 C.ar 1 UNK 0.0354 13 C1 6.4730 0.4164 -0.0616 C.ar 1 UNK 0.0748 14 C2 5.3322 -0.2336 -0.5325 C.ar 1 UNK -0.0274 15 C3 -0.5769 -1.7139 -0.4287 C.ar 1 UNK 0.0350 16 C4 4.0361 0.7462 1.2556 C.ar 1 UNK -0.0390 17 C5 -3.2869 -2.1710 -0.0825 C.ar 1 UNK 0.1286 18 C6 6.3955 1.2312 1.0677 C.ar 1 UNK 0.0527 19 C7 -1.2425 -2.5451 -1.3144 C.ar 1 UNK -0.0370 20 C8 -1.2374 -1.1063 0.6264 C.ar 1 UNK -0.0370 21 C9 5.1770 1.3962 1.7263 C.ar 1 UNK -0.0411 22 C10 -2.6072 -2.7753 -1.1401 C.ar 1 UNK -0.0176 23 C11 -2.6020 -1.3366 0.8008 C.ar 1 UNK -0.0176 24 C12 1.6552 -0.6790 0.1756 C.2 1 UNK 0.3081 25 C13 7.7590 0.2148 -0.7966 C.3 1 UNK 0.4188 26 C14 -5.4264 -1.3058 0.3604 C.ar 1 UNK 0.1321 27 C15 -5.2683 -0.1501 -0.3740 C.ar 1 UNK 0.0112 28 C16 -6.1022 0.9122 -0.0637 C.ar 1 UNK 0.1288 29 C17 -6.3718 -1.4007 1.3590 C.ar 1 UNK -0.0012 30 C18 -7.1564 -0.2825 1.5917 C.ar 1 UNK 0.0319 31 C19 -5.9960 2.1637 -0.7938 C.2 1 UNK 0.2623 32 C20 -6.9045 4.4851 -1.0706 C.3 1 UNK 0.0004 33 H 3.0986 -1.2773 -1.1446 H 1 UNK 0.1564 34 H1 1.2278 -1.9364 -1.3702 H 1 UNK 0.1564 35 H2 -7.4996 3.0260 0.3148 H 1 UNK 0.1487 36 H3 5.3896 -0.8364 -1.3681 H 1 UNK 0.0642 37 H4 3.1346 0.8682 1.7429 H 1 UNK 0.0636 38 H5 -0.7342 -2.9894 -2.0950 H 1 UNK 0.0637 39 H6 -0.7253 -0.4898 1.2765 H 1 UNK 0.0637 40 H7 5.1196 1.9992 2.5618 H 1 UNK 0.0633 41 H8 -3.1140 -3.3927 -1.7936 H 1 UNK 0.0655 42 H9 -3.1049 -0.8896 1.5833 H 1 UNK 0.0655 43 H10 -4.5604 -0.0791 -1.1216 H 1 UNK 0.0677 44 H11 -6.4900 -2.2660 1.9088 H 1 UNK 0.0669 45 H12 -7.8690 -0.3374 2.3361 H 1 UNK 0.0831 46 H13 -6.1704 4.5140 -1.8485 H 1 UNK 0.0426 47 H14 -6.6924 5.2485 -0.3514 H 1 UNK 0.0426 48 H15 -7.8751 4.6499 -1.4899 H 1 UNK 0.0426 @BOND 1 1 18 1 2 2 25 1 3 3 25 1 4 4 25 1 5 5 17 1 6 5 26 1 7 6 24 2 8 7 31 2 9 8 12 1 10 8 24 am 11 9 15 1 12 9 24 am 13 10 28 ar 14 10 30 ar 15 11 31 am 16 11 32 1 17 12 14 ar 18 12 16 ar 19 13 14 ar 20 13 18 ar 21 13 25 1 22 15 19 ar 23 15 20 ar 24 16 21 ar 25 17 22 ar 26 17 23 ar 27 18 21 ar 28 19 22 ar 29 20 23 ar 30 26 27 ar 31 26 29 ar 32 27 28 ar 33 28 31 1 34 29 30 ar 35 8 33 1 36 9 34 1 37 11 35 1 38 14 36 1 39 16 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 23 42 1 45 27 43 1 46 29 44 1 47 30 45 1 48 32 46 1 49 32 47 1 50 32 48 1 @MOLECULE FDBD00279 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.3683 1.6247 0.1243 P.3 1 UNK 0.3775 2 P1 -2.4863 -0.7651 -0.0927 P.3 1 UNK 0.3775 3 O -0.5571 -0.4625 1.5393 O.3 1 UNK -0.3626 4 O1 -1.6400 2.3207 0.8410 O.3 1 UNK -0.3216 5 O2 -0.5597 2.0384 -1.4258 O.3 1 UNK -0.3216 6 O3 -2.3938 -2.3344 0.2806 O.3 1 UNK -0.3216 7 O4 -2.6566 -0.7877 -1.7006 O.3 1 UNK -0.3216 8 O5 0.9609 1.9763 0.7238 O.2 1 UNK -0.2549 9 O6 -3.5415 0.0091 0.6400 O.2 1 UNK -0.2549 10 N 1.6525 -0.7294 -0.3134 N.4 1 UNK -0.1836 11 N1 3.6558 0.1939 -0.4198 N.4 1 UNK -0.3096 12 C -0.7789 -0.1584 0.1524 C.3 1 UNK 0.3262 13 C1 0.2570 -0.9986 -0.6286 C.3 1 UNK 0.2035 14 C2 2.3856 -1.3510 0.6467 C.3 1 UNK 0.1887 15 C3 2.4443 0.1873 -0.9303 C.3 1 UNK 0.2455 16 C4 3.6260 -0.7632 0.5633 C.3 1 UNK 0.0703 17 H -1.1831 0.0394 2.0845 H 1 UNK 0.2119 18 H1 -1.5084 3.2812 0.8714 H 1 UNK 0.2198 19 H2 -0.3603 2.9813 -1.5358 H 1 UNK 0.2198 20 H3 -3.2673 -2.7433 0.1774 H 1 UNK 0.2198 21 H4 -3.5461 -1.1014 -1.9272 H 1 UNK 0.2198 22 H5 4.4164 0.7603 -0.6843 H 1 UNK 0.1705 23 H6 0.0663 -2.0310 -0.4221 H 1 UNK 0.1074 24 H7 0.1331 -0.7327 -1.6576 H 1 UNK 0.1074 25 H8 2.0806 -2.0959 1.2926 H 1 UNK 0.1392 26 H9 2.1341 0.7997 -1.7008 H 1 UNK 0.1598 27 H10 4.4297 -1.0097 1.1619 H 1 UNK 0.0869 @BOND 1 1 4 1 2 1 5 1 3 1 8 2 4 1 12 1 5 2 6 1 6 2 7 1 7 2 9 2 8 2 12 1 9 3 12 1 10 10 13 1 11 10 14 1 12 10 15 1 13 11 15 1 14 11 16 1 15 12 13 1 16 14 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 11 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 15 26 1 27 16 27 1 @MOLECULE FDBD00280 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4502 -2.9483 -0.5177 Cl 1 UNK -0.0759 2 O -0.1698 -1.3861 -0.3692 O.3 1 UNK -0.4674 3 O1 -1.6882 -1.4171 1.9466 O.2 1 UNK -0.4949 4 O2 -1.0924 1.9529 0.4115 O.2 1 UNK -0.2870 5 O3 -5.3769 0.1201 -0.5155 O.3 1 UNK -0.8322 6 O4 1.7229 2.7567 0.8454 O.3 1 UNK -0.4942 7 O5 4.6149 -0.9787 0.1798 O.3 1 UNK -0.4934 8 C -1.2526 -0.4149 -0.2717 C.3 1 UNK 0.2310 9 C1 -1.9518 -0.3264 -1.6485 C.3 1 UNK 0.0133 10 C2 -3.2528 0.4762 -1.5661 C.3 1 UNK -0.0396 11 C3 -0.5769 0.8817 0.1565 C.2 1 UNK 0.2213 12 C4 -2.2220 -0.8312 0.8113 C.2 1 UNK 0.1475 13 C5 -1.0583 0.2220 -2.7663 C.3 1 UNK -0.0577 14 C6 0.8373 0.6211 0.2231 C.ar 1 UNK 0.1068 15 C7 0.9936 -0.7114 -0.0976 C.ar 1 UNK 0.1585 16 C8 -4.1576 -0.0349 -0.4673 C.2 1 UNK -0.1606 17 C9 -3.5486 -0.6786 0.7210 C.2 1 UNK -0.0366 18 C10 1.8952 1.4502 0.5330 C.ar 1 UNK 0.1378 19 C11 2.2491 -1.2854 -0.1212 C.ar 1 UNK 0.1250 20 C12 3.1704 0.8838 0.5109 C.ar 1 UNK 0.0242 21 C13 3.3466 -0.4741 0.1860 C.ar 1 UNK 0.1454 22 C14 -2.0197 -0.6661 3.0962 C.3 1 UNK 0.0785 23 C15 1.7568 3.6984 -0.2301 C.3 1 UNK 0.0788 24 C16 5.3308 -0.9098 -1.0503 C.3 1 UNK 0.0789 25 H -2.1790 -1.3383 -1.9117 H 1 UNK 0.0348 26 H1 -3.7667 0.4004 -2.5016 H 1 UNK 0.0302 27 H2 -3.0035 1.4933 -1.3464 H 1 UNK 0.0302 28 H3 -0.8004 1.2378 -2.5508 H 1 UNK 0.0234 29 H4 -1.5838 0.1773 -3.6973 H 1 UNK 0.0234 30 H5 -0.1668 -0.3662 -2.8313 H 1 UNK 0.0234 31 H6 -4.1541 -1.0127 1.4870 H 1 UNK 0.0639 32 H7 3.9922 1.4664 0.7350 H 1 UNK 0.0692 33 H8 -1.5989 -1.1341 3.9615 H 1 UNK 0.0660 34 H9 -3.0839 -0.6201 3.1975 H 1 UNK 0.0660 35 H10 -1.6274 0.3248 3.0003 H 1 UNK 0.0660 36 H11 1.6085 4.6855 0.1553 H 1 UNK 0.0660 37 H12 0.9809 3.4685 -0.9301 H 1 UNK 0.0660 38 H13 2.7064 3.6459 -0.7203 H 1 UNK 0.0660 39 H14 6.3039 -1.3356 -0.9210 H 1 UNK 0.0660 40 H15 5.4260 0.1127 -1.3508 H 1 UNK 0.0660 41 H16 4.8001 -1.4548 -1.8028 H 1 UNK 0.0660 @BOND 1 1 19 1 2 2 8 1 3 2 15 1 4 3 12 2 5 3 22 1 6 4 11 2 7 5 16 0 8 6 18 1 9 6 23 1 10 7 21 1 11 7 24 1 12 8 9 1 13 8 11 1 14 8 12 1 15 9 10 1 16 9 13 1 17 10 16 1 18 11 14 1 19 12 17 0 20 14 15 ar 21 14 18 ar 22 15 19 ar 23 16 17 2 24 18 20 ar 25 19 21 ar 26 20 21 ar 27 9 25 1 28 10 26 1 29 10 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 17 31 1 34 20 32 1 35 22 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @MOLECULE FDBD00281 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1975 0.8553 0.1186 O.3 1 UNK -0.4611 2 O1 -3.9262 -0.3856 1.3106 O.3 1 UNK -0.4646 3 O2 1.4475 1.4611 2.2233 O.2 1 UNK -0.2452 4 O3 -3.6333 -1.4052 -0.7471 O.2 1 UNK -0.2452 5 O4 1.7280 -2.5995 1.9478 O.2 1 UNK -0.3961 6 O5 0.4359 -0.8420 2.1951 O.2 1 UNK -0.1300 7 N -1.6828 2.6716 -0.7372 N.pl3 1 UNK -0.3207 8 N1 0.9212 -1.7569 1.4885 N.4 1 UNK 0.0062 9 C -0.9434 0.1755 0.3810 C.3 1 UNK 0.0528 10 C1 -0.0180 1.3976 0.3618 C.2 1 UNK 0.0652 11 C2 -2.3579 0.4903 -0.1159 C.2 1 UNK 0.0652 12 C3 -0.3466 -0.9311 -0.4403 C.ar 1 UNK -0.0051 13 C4 -0.4110 2.5652 -0.1964 C.2 1 UNK 0.0157 14 C5 -2.6562 1.6881 -0.6679 C.2 1 UNK 0.0157 15 C6 1.2821 1.2501 1.0361 C.2 1 UNK 0.3375 16 C7 0.5439 -1.8417 0.1198 C.ar 1 UNK 0.1257 17 C8 -0.7040 -1.0269 -1.7818 C.ar 1 UNK -0.0555 18 C9 0.4303 3.8086 -0.3014 C.3 1 UNK -0.0260 19 C10 -3.3745 -0.5552 0.0848 C.2 1 UNK 0.3373 20 C11 -3.9952 2.0800 -1.2318 C.3 1 UNK -0.0260 21 C12 4.4555 0.2236 -0.5046 C.3 1 UNK -0.0123 22 C13 3.5226 0.6668 0.6258 C.3 1 UNK 0.0951 23 C14 1.0823 -2.8583 -0.6692 C.ar 1 UNK -0.0313 24 C15 -0.1653 -2.0435 -2.5708 C.ar 1 UNK -0.0613 25 C16 0.7278 -2.9590 -2.0145 C.ar 1 UNK -0.0596 26 C17 5.8508 -0.0718 0.0411 C.3 1 UNK -0.0596 27 C18 4.5297 1.2775 -1.6115 C.3 1 UNK -0.0596 28 C19 -4.9408 -1.3345 1.6560 C.3 1 UNK 0.0820 29 H 1.9872 -2.5581 2.8473 H 1 UNK 0.3292 30 H1 -1.9112 3.5073 -1.2048 H 1 UNK 0.1516 31 H2 -1.0332 -0.1316 1.4021 H 1 UNK 0.0452 32 H3 -1.3650 -0.3485 -2.1914 H 1 UNK 0.0621 33 H4 -0.1311 4.5791 -0.7871 H 1 UNK 0.0290 34 H5 1.3111 3.5963 -0.8706 H 1 UNK 0.0290 35 H6 0.7091 4.1344 0.6789 H 1 UNK 0.0290 36 H7 -3.9467 3.0828 -1.6018 H 1 UNK 0.0290 37 H8 -4.7375 2.0188 -0.4636 H 1 UNK 0.0290 38 H9 -4.2535 1.4170 -2.0309 H 1 UNK 0.0290 39 H10 4.0527 -0.6720 -0.9294 H 1 UNK 0.0328 40 H11 3.5072 -0.0840 1.3880 H 1 UNK 0.0700 41 H12 3.8779 1.5898 1.0342 H 1 UNK 0.0700 42 H13 1.7429 -3.5359 -0.2576 H 1 UNK 0.0640 43 H14 -0.4276 -2.1181 -3.5661 H 1 UNK 0.0618 44 H15 1.1264 -3.7109 -2.5982 H 1 UNK 0.0618 45 H16 6.2625 0.8186 0.4685 H 1 UNK 0.0233 46 H17 6.4809 -0.4097 -0.7549 H 1 UNK 0.0233 47 H18 5.7866 -0.8312 0.7921 H 1 UNK 0.0233 48 H19 4.9303 2.1860 -1.2127 H 1 UNK 0.0233 49 H20 3.5483 1.4594 -1.9971 H 1 UNK 0.0233 50 H21 5.1624 0.9240 -2.3987 H 1 UNK 0.0233 51 H22 -5.3125 -1.1185 2.6358 H 1 UNK 0.0661 52 H23 -4.5265 -2.3209 1.6411 H 1 UNK 0.0661 53 H24 -5.7418 -1.2734 0.9492 H 1 UNK 0.0661 @BOND 1 1 15 1 2 1 22 1 3 2 19 1 4 2 28 1 5 3 15 2 6 4 19 2 7 5 8 1 8 6 8 2 9 7 13 1 10 7 14 1 11 8 16 1 12 9 10 1 13 9 11 1 14 9 12 1 15 10 13 2 16 10 15 1 17 11 14 2 18 11 19 1 19 12 16 ar 20 12 17 ar 21 13 18 1 22 14 20 1 23 16 23 ar 24 17 24 ar 25 21 22 1 26 21 26 1 27 21 27 1 28 23 25 ar 29 24 25 ar 30 5 29 1 31 7 30 1 32 9 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 25 44 1 46 26 45 1 47 26 46 1 48 26 47 1 49 27 48 1 50 27 49 1 51 27 50 1 52 28 51 1 53 28 52 1 54 28 53 1 @MOLECULE FDBD00282 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.1906 -2.9773 -0.1657 Cl 1 UNK -0.0820 2 O 0.2421 -0.5864 0.6290 O.3 1 UNK -0.4218 3 O1 1.6031 -0.3115 2.4452 O.2 1 UNK -0.2262 4 O2 -2.2506 2.2608 -1.6812 O.2 1 UNK -0.2677 5 N 2.3878 -1.4186 0.5589 N.am 1 UNK -0.2573 6 N1 4.6167 -2.1170 -1.0905 N.4 1 UNK 0.2353 7 N2 -1.6669 0.7158 0.0320 N.am 1 UNK -0.2080 8 N3 1.4004 2.2055 1.2531 N.ar 1 UNK -0.2506 9 N4 0.1703 3.6541 -0.8777 N.ar 1 UNK -0.2469 10 N5 -3.7384 0.0721 -0.9110 N.ar 1 UNK -0.2384 11 C 2.1698 -1.9219 -0.7989 C.3 1 UNK 0.0581 12 C1 3.6616 -1.7993 1.1635 C.3 1 UNK 0.0581 13 C2 3.3713 -1.6220 -1.6963 C.3 1 UNK -0.0158 14 C3 4.8304 -1.4977 0.2262 C.3 1 UNK -0.0158 15 C4 -0.5266 0.5784 0.9511 C.3 1 UNK 0.2247 16 C5 1.4240 -0.7357 1.3050 C.2 1 UNK 0.4052 17 C6 5.7548 -1.8565 -1.9710 C.3 1 UNK -0.0430 18 C7 0.2725 1.8067 0.6556 C.ar 1 UNK 0.1311 19 C8 -0.3030 2.5153 -0.3685 C.ar 1 UNK 0.1525 20 C9 -1.5266 1.8497 -0.7927 C.2 1 UNK 0.2753 21 C10 -2.7452 -0.1611 -0.0169 C.ar 1 UNK 0.1309 22 C11 -2.7449 -1.2384 0.8612 C.ar 1 UNK -0.0198 23 C12 1.9106 3.3591 0.7585 C.ar 1 UNK 0.0462 24 C13 1.3114 4.0647 -0.2806 C.ar 1 UNK 0.0465 25 C14 -3.8181 -2.1216 0.8198 C.ar 1 UNK -0.0387 26 C15 -4.7648 -0.8078 -0.9222 C.ar 1 UNK 0.0480 27 C16 -4.8514 -1.9093 -0.0860 C.ar 1 UNK 0.0592 28 H 4.5339 -3.1256 -0.9625 H 1 UNK 0.2032 29 H1 1.3006 -1.4527 -1.2102 H 1 UNK 0.0518 30 H2 2.0374 -2.9826 -0.7512 H 1 UNK 0.0518 31 H3 3.6471 -2.8477 1.3771 H 1 UNK 0.0518 32 H4 3.7929 -1.2330 2.0618 H 1 UNK 0.0518 33 H5 3.2288 -2.0993 -2.6433 H 1 UNK 0.0830 34 H6 3.4493 -0.5620 -1.8194 H 1 UNK 0.0830 35 H7 4.9189 -0.4382 0.1054 H 1 UNK 0.0830 36 H8 5.7253 -1.8997 0.6533 H 1 UNK 0.0830 37 H9 -0.8164 0.4787 1.9763 H 1 UNK 0.1030 38 H10 5.8582 -0.8016 -2.1176 H 1 UNK 0.0778 39 H11 5.5920 -2.3335 -2.9149 H 1 UNK 0.0778 40 H12 6.6469 -2.2437 -1.5248 H 1 UNK 0.0778 41 H13 -1.9686 -1.3791 1.5265 H 1 UNK 0.0652 42 H14 2.7811 3.7305 1.1701 H 1 UNK 0.0845 43 H15 1.7561 4.9364 -0.6085 H 1 UNK 0.0845 44 H16 -3.8475 -2.9314 1.4588 H 1 UNK 0.0634 45 H17 -5.5311 -0.6493 -1.5951 H 1 UNK 0.0845 @BOND 1 1 27 1 2 2 15 1 3 2 16 1 4 3 16 2 5 4 20 2 6 5 11 1 7 5 12 1 8 5 16 am 9 6 13 1 10 6 14 1 11 6 17 1 12 7 15 1 13 7 20 am 14 7 21 1 15 8 18 ar 16 8 23 ar 17 9 19 ar 18 9 24 ar 19 10 21 ar 20 10 26 ar 21 11 13 1 22 12 14 1 23 15 18 1 24 18 19 ar 25 19 20 1 26 21 22 ar 27 22 25 ar 28 23 24 ar 29 25 27 ar 30 26 27 ar 31 6 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE FDBD00283 164 168 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.0623 -8.7517 0.0824 C.3 1 UNK 0.0998 2 C1 19.1957 -8.9344 1.1677 C.3 1 UNK 0.0013 3 C2 18.9851 -8.5642 -0.3178 C.3 1 UNK 0.1034 4 N 17.9499 -9.3831 -0.9284 N.am 1 UNK -0.3024 5 C3 16.7063 -9.3933 -0.4069 C.2 1 UNK 0.2308 6 C4 15.6947 -10.2307 -1.1311 C.3 1 UNK 0.0882 7 N1 14.5245 -9.4223 -1.4185 N.am 1 UNK -0.3051 8 C5 13.4596 -9.5030 -0.5963 C.2 1 UNK 0.2363 9 C6 12.2863 -8.6164 -0.9210 C.3 1 UNK 0.1252 10 N2 11.0929 -9.1448 -0.2775 N.am 1 UNK -0.3003 11 C7 9.8765 -8.6353 -0.5644 C.2 1 UNK 0.2343 12 C8 8.7067 -9.3133 0.0981 C.3 1 UNK 0.1034 13 C9 8.5322 -10.7498 -0.4403 C.3 1 UNK -0.0007 14 C10 9.8017 -11.5608 -0.2063 C.ar 1 UNK -0.0449 15 C11 10.5839 -11.9495 -1.2962 C.ar 1 UNK -0.0550 16 C12 11.7947 -12.6112 -1.0809 C.ar 1 UNK -0.0169 17 C13 12.2213 -12.9037 0.2189 C.ar 1 UNK 0.1547 18 C14 11.4009 -12.5694 1.3000 C.ar 1 UNK -0.0169 19 C15 10.1905 -11.9043 1.0908 C.ar 1 UNK -0.0550 20 O 13.4524 -13.5194 0.4587 O.3 1 UNK -0.3605 21 N3 7.4812 -8.5659 -0.1283 N.am 1 UNK -0.3022 22 C16 6.3635 -8.9163 0.5390 C.2 1 UNK 0.2343 23 C17 5.1312 -8.1128 0.2329 C.3 1 UNK 0.1045 24 N4 3.9537 -8.7265 0.8230 N.am 1 UNK -0.3021 25 C18 2.7732 -8.6279 0.1811 C.2 1 UNK 0.2340 26 C19 1.5958 -9.2708 0.8582 C.3 1 UNK 0.0999 27 N5 0.3511 -8.8564 0.2324 N.am 1 UNK -0.3025 28 C20 -0.8207 -9.1852 0.8109 C.2 1 UNK 0.2340 29 O1 -0.9070 -9.8026 1.8607 O.2 1 UNK -0.2738 30 C21 1.7475 -10.8054 0.8304 C.3 1 UNK -0.0177 31 C22 1.5167 -11.3377 -0.5974 C.3 1 UNK 0.0259 32 C23 0.4432 -12.3871 -0.5791 C.2 1 UNK 0.2106 33 N6 -0.7890 -12.0084 -0.1954 N.am 1 UNK -0.3293 34 O2 0.7105 -13.5313 -0.9074 O.2 1 UNK -0.2760 35 O3 2.6291 -8.0555 -0.8876 O.2 1 UNK -0.2738 36 C24 5.3106 -6.6778 0.7645 C.3 1 UNK 0.0138 37 C25 4.1979 -5.7995 0.2712 C.2 1 UNK 0.0440 38 O4 3.2057 -5.6231 1.0273 O.co2 1 UNK -0.5497 39 O5 4.3182 -5.2742 -0.8675 O.co2 1 UNK -0.5497 40 O6 6.3157 -9.8299 1.3476 O.2 1 UNK -0.2738 41 O7 9.6961 -7.6876 -1.3127 O.2 1 UNK -0.2738 42 C26 12.5705 -7.1771 -0.4382 C.3 1 UNK 0.0792 43 C27 12.7505 -7.1450 1.0920 C.3 1 UNK -0.0367 44 O8 13.7458 -6.6552 -1.0660 O.3 1 UNK -0.3897 45 O9 13.4153 -10.2432 0.3735 O.2 1 UNK -0.2737 46 O10 16.3737 -8.7723 0.5899 O.2 1 UNK -0.2741 47 C28 18.7294 -7.0947 -0.5308 C.2 1 UNK 0.2343 48 N7 19.5910 -6.2595 0.0799 N.am 1 UNK -0.3024 49 O11 17.7955 -6.7221 -1.2229 O.2 1 UNK -0.2738 50 C29 19.4468 -4.8233 -0.0498 C.3 1 UNK 0.1002 51 C30 18.3987 -4.3159 0.9624 C.3 1 UNK -0.0169 52 C31 16.9868 -4.3799 0.3505 C.3 1 UNK -0.0044 53 S 16.0745 -5.7319 1.1536 S.3 1 UNK -0.1641 54 C32 16.0060 -5.0519 2.8374 C.3 1 UNK -0.0181 55 C33 20.8021 -4.2359 0.2324 C.2 1 UNK 0.2340 56 N8 21.7927 -4.6278 -0.5938 N.am 1 UNK -0.3021 57 C34 23.1411 -4.1324 -0.3739 C.3 1 UNK 0.1045 58 C35 24.1221 -4.8883 -1.2918 C.3 1 UNK 0.0138 59 C36 25.5433 -4.5549 -0.9382 C.2 1 UNK 0.0440 60 O12 26.1871 -3.8098 -1.7242 O.co2 1 UNK -0.5497 61 O13 26.0227 -5.0399 0.1210 O.co2 1 UNK -0.5497 62 C37 23.2306 -2.6519 -0.6245 C.2 1 UNK 0.2343 63 O14 20.9670 -3.4622 1.1625 O.2 1 UNK -0.2738 64 O15 22.3331 -2.0708 -1.2139 O.2 1 UNK -0.2738 65 N9 24.3362 -2.0390 -0.1592 N.am 1 UNK -0.3022 66 C38 24.4890 -0.6115 -0.3671 C.3 1 UNK 0.1031 67 C39 23.5937 0.1514 0.6298 C.3 1 UNK -0.0007 68 C40 25.9400 -0.2425 -0.2287 C.2 1 UNK 0.2311 69 O16 26.3127 0.5343 0.6356 O.2 1 UNK -0.2740 70 N10 26.7870 -0.8129 -1.1040 N.am 1 UNK -0.3278 71 C41 23.3895 1.5807 0.1414 C.ar 1 UNK -0.0451 72 C42 22.5299 1.8362 -0.9301 C.ar 1 UNK -0.0585 73 C43 22.3455 3.1463 -1.3792 C.ar 1 UNK -0.0615 74 C44 23.0202 4.2003 -0.7574 C.ar 1 UNK -0.0617 75 C45 23.8789 3.9438 0.3148 C.ar 1 UNK -0.0615 76 C46 24.0617 2.6344 0.7663 C.ar 1 UNK -0.0585 77 N11 -3.2345 -9.3604 0.6797 N.am 1 UNK -0.3040 78 C47 -2.0391 -9.3334 -1.3487 C.3 1 UNK -0.0177 79 C48 -3.8443 -10.2609 -0.1056 C.2 1 UNK 0.2137 80 C49 -3.1514 -10.4004 -1.4265 C.3 1 UNK 0.0261 81 O17 -4.8415 -10.8986 0.1897 O.2 1 UNK -0.2758 82 C50 20.4023 -8.1923 1.7364 C.3 1 UNK -0.0201 83 C51 20.4469 -7.5075 2.9544 C.3 1 UNK 0.0060 84 N12 21.6774 -6.9592 3.0517 N.4 1 UNK -0.3604 85 C52 22.4210 -7.2707 1.9747 C.3 1 UNK 0.0467 86 C53 23.7345 -6.9280 1.6529 C.3 1 UNK -0.0378 87 C54 24.2442 -7.4271 0.4490 C.3 1 UNK -0.0598 88 C55 23.4608 -8.2150 -0.4050 C.3 1 UNK -0.0611 89 C56 21.6486 -8.0557 1.1302 C.3 1 UNK 0.0029 90 C57 22.1420 -8.5493 -0.0779 C.3 1 UNK -0.0523 91 S1 14.3170 -13.9962 -0.8571 S.3 1 UNK 0.0425 92 O18 13.5674 -15.0113 -1.6022 O.3 1 UNK -0.2589 93 O19 15.5725 -14.5669 -0.4102 O.2 1 UNK -0.3360 94 O20 14.5935 -12.8640 -1.7203 O.2 1 UNK -0.3360 95 H -2.0941 -7.6826 0.1116 H 1 UNK 0.0595 96 H1 18.3224 -8.6663 1.7249 H 1 UNK 0.0337 97 H2 19.3704 -9.9875 1.2410 H 1 UNK 0.0337 98 H3 19.9088 -8.7782 -0.8137 H 1 UNK 0.0598 99 H4 18.1567 -9.9291 -1.7211 H 1 UNK 0.1495 100 H5 15.4139 -11.0620 -0.5188 H 1 UNK 0.0558 101 H6 16.1157 -10.5921 -2.0460 H 1 UNK 0.0558 102 H7 14.5087 -8.8249 -2.2009 H 1 UNK 0.1492 103 H8 12.1304 -8.5947 -1.9794 H 1 UNK 0.0621 104 H9 11.1735 -9.8799 0.3724 H 1 UNK 0.1496 105 H10 8.9063 -9.3514 1.1486 H 1 UNK 0.0598 106 H11 8.3267 -10.7109 -1.4897 H 1 UNK 0.0336 107 H12 7.7201 -11.2183 0.0753 H 1 UNK 0.0336 108 H13 10.2680 -11.7483 -2.2578 H 1 UNK 0.0621 109 H14 12.3787 -12.8863 -1.8861 H 1 UNK 0.0655 110 H15 11.6913 -12.8156 2.2592 H 1 UNK 0.0655 111 H16 9.5851 -11.6673 1.8923 H 1 UNK 0.0621 112 H17 7.4674 -7.8123 -0.7617 H 1 UNK 0.1495 113 H18 4.9911 -8.0842 -0.8275 H 1 UNK 0.0598 114 H19 4.0176 -9.2075 1.6796 H 1 UNK 0.1495 115 H20 1.5668 -8.9507 1.8788 H 1 UNK 0.0595 116 H21 0.3640 -8.3405 -0.6060 H 1 UNK 0.1495 117 H22 1.0291 -11.2435 1.4913 H 1 UNK 0.0292 118 H23 2.7375 -11.0639 1.1434 H 1 UNK 0.0292 119 H24 2.4249 -11.7644 -0.9690 H 1 UNK 0.0359 120 H25 1.2128 -10.5311 -1.2314 H 1 UNK 0.0359 121 H26 -0.9590 -11.0733 0.0613 H 1 UNK 0.1449 122 H27 -1.5210 -12.6663 -0.1712 H 1 UNK 0.1449 123 H28 6.2466 -6.2884 0.4220 H 1 UNK 0.0348 124 H29 5.2923 -6.6969 1.8342 H 1 UNK 0.0348 125 H30 11.7318 -6.5694 -0.7069 H 1 UNK 0.0614 126 H31 13.5885 -7.7516 1.3654 H 1 UNK 0.0255 127 H32 11.8674 -7.5235 1.5630 H 1 UNK 0.0255 128 H33 12.9206 -6.1376 1.4101 H 1 UNK 0.0255 129 H34 14.5103 -7.2019 -0.8263 H 1 UNK 0.2099 130 H35 20.3267 -6.6283 0.6202 H 1 UNK 0.1495 131 H36 19.1108 -4.5395 -1.0252 H 1 UNK 0.0595 132 H37 18.6236 -3.3033 1.2251 H 1 UNK 0.0296 133 H38 18.4281 -4.9368 1.8333 H 1 UNK 0.0296 134 H39 17.0567 -4.5656 -0.7009 H 1 UNK 0.0377 135 H40 16.4775 -3.4513 0.5028 H 1 UNK 0.0377 136 H41 15.4863 -5.7345 3.4768 H 1 UNK 0.0340 137 H42 15.4907 -4.1143 2.8227 H 1 UNK 0.0340 138 H43 17.0006 -4.9066 3.2041 H 1 UNK 0.0340 139 H44 21.6045 -5.2434 -1.3387 H 1 UNK 0.1495 140 H45 23.4011 -4.3039 0.6498 H 1 UNK 0.0598 141 H46 23.9382 -4.6092 -2.3082 H 1 UNK 0.0348 142 H47 23.9730 -5.9400 -1.1631 H 1 UNK 0.0348 143 H48 25.0300 -2.5521 0.3148 H 1 UNK 0.1495 144 H49 24.1769 -0.3387 -1.3535 H 1 UNK 0.0598 145 H50 24.0636 0.1670 1.5910 H 1 UNK 0.0336 146 H51 22.6453 -0.3385 0.7033 H 1 UNK 0.0336 147 H52 26.4448 -1.4346 -1.7863 H 1 UNK 0.1450 148 H53 27.7492 -0.6087 -1.0624 H 1 UNK 0.1450 149 H54 22.0316 1.0579 -1.3894 H 1 UNK 0.0620 150 H55 21.7107 3.3357 -2.1705 H 1 UNK 0.0618 151 H56 22.8844 5.1678 -1.0899 H 1 UNK 0.0618 152 H57 24.3782 4.7219 0.7733 H 1 UNK 0.0618 153 H58 24.6927 2.4455 1.5608 H 1 UNK 0.0620 154 H59 -3.5549 -9.1329 1.5824 H 1 UNK 0.1494 155 H60 -1.0876 -9.7808 -1.5471 H 1 UNK 0.0292 156 H61 -2.2004 -8.5635 -2.0740 H 1 UNK 0.0292 157 H62 -2.7372 -11.3802 -1.5420 H 1 UNK 0.0359 158 H63 -3.8060 -10.2673 -2.2624 H 1 UNK 0.0359 159 H64 19.6852 -7.4348 3.6469 H 1 UNK 0.0810 160 H65 21.9872 -6.4079 3.8063 H 1 UNK 0.1653 161 H66 24.3045 -6.3333 2.2746 H 1 UNK 0.0638 162 H67 25.2179 -7.2103 0.1844 H 1 UNK 0.0618 163 H68 23.8642 -8.5551 -1.2919 H 1 UNK 0.0618 164 H69 21.5620 -9.1331 -0.7006 H 1 UNK 0.0624 @BOND 1 28 1 1 2 2 82 1 3 3 2 1 4 3 47 1 5 4 3 1 6 5 4 am 7 6 5 1 8 7 6 1 9 8 7 am 10 9 8 1 11 10 9 1 12 11 10 am 13 12 11 1 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 18 17 ar 20 14 19 ar 21 19 18 ar 22 17 20 1 23 20 91 1 24 21 12 1 25 22 21 am 26 23 22 1 27 23 36 1 28 24 23 1 29 25 24 am 30 26 25 1 31 26 30 1 32 27 26 1 33 28 27 am 34 28 29 2 35 30 31 1 36 31 32 1 37 32 33 am 38 32 34 2 39 25 35 2 40 36 37 1 41 37 38 ar 42 37 39 ar 43 22 40 2 44 11 41 2 45 9 42 1 46 42 43 1 47 42 44 1 48 8 45 2 49 5 46 2 50 47 48 am 51 47 49 2 52 48 50 1 53 50 51 1 54 51 52 1 55 52 53 1 56 53 54 1 57 50 55 1 58 55 56 am 59 56 57 1 60 57 62 1 61 57 58 1 62 58 59 1 63 59 60 ar 64 59 61 ar 65 55 63 2 66 62 64 2 67 62 65 am 68 65 66 1 69 66 67 1 70 66 68 1 71 68 69 2 72 68 70 am 73 67 71 1 74 71 72 ar 75 72 73 ar 76 73 74 ar 77 74 75 ar 78 71 76 ar 79 76 75 ar 80 1 77 1 81 1 78 1 82 77 79 am 83 79 81 2 84 78 80 1 85 80 79 1 86 82 83 1 87 83 84 1 88 84 85 1 89 85 86 1 90 86 87 1 91 87 88 1 92 82 89 1 93 89 85 1 94 88 90 1 95 90 89 1 96 91 92 1 97 91 93 2 98 91 94 2 99 1 95 1 100 2 96 1 101 2 97 1 102 3 98 1 103 4 99 1 104 6 100 1 105 6 101 1 106 7 102 1 107 9 103 1 108 10 104 1 109 12 105 1 110 13 106 1 111 13 107 1 112 15 108 1 113 16 109 1 114 18 110 1 115 19 111 1 116 21 112 1 117 23 113 1 118 24 114 1 119 26 115 1 120 27 116 1 121 30 117 1 122 30 118 1 123 31 119 1 124 31 120 1 125 33 121 1 126 33 122 1 127 36 123 1 128 36 124 1 129 42 125 1 130 43 126 1 131 43 127 1 132 43 128 1 133 44 129 1 134 48 130 1 135 50 131 1 136 51 132 1 137 51 133 1 138 52 134 1 139 52 135 1 140 54 136 1 141 54 137 1 142 54 138 1 143 56 139 1 144 57 140 1 145 58 141 1 146 58 142 1 147 65 143 1 148 66 144 1 149 67 145 1 150 67 146 1 151 70 147 1 152 70 148 1 153 72 149 1 154 73 150 1 155 74 151 1 156 75 152 1 157 76 153 1 158 77 154 1 159 78 155 1 160 78 156 1 161 80 157 1 162 80 158 1 163 83 159 1 164 84 160 1 165 86 161 1 166 87 162 1 167 88 163 1 168 90 164 1 @MOLECULE FDBD00284 36 39 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.0909 4.4620 0.7689 Cl 1 UNK -0.0835 2 N 2.1620 -0.4252 -0.0813 N.ar 1 UNK -0.1243 3 N1 -0.2989 -1.7860 1.1063 N.2 1 UNK -0.2700 4 N2 3.0015 -2.4389 0.2274 N.ar 1 UNK -0.2191 5 N3 3.7929 -1.7788 -0.6808 N.ar 1 UNK -0.1078 6 C 1.3321 0.7097 0.0534 C.ar 1 UNK 0.2256 7 C1 -0.0050 0.6054 0.4847 C.ar 1 UNK 0.0736 8 C2 2.0459 -1.6148 0.6017 C.ar 1 UNK 0.3032 9 C3 -0.7501 -0.6943 0.5880 C.2 1 UNK 0.0797 10 C4 1.0394 -1.8310 1.6634 C.3 1 UNK 0.1443 11 C5 3.2978 -0.5720 -0.8347 C.ar 1 UNK 0.3005 12 C6 1.8786 1.9745 -0.2185 C.ar 1 UNK 0.0123 13 C7 -0.7379 1.7819 0.7206 C.ar 1 UNK -0.0279 14 C8 -2.1293 -0.7614 0.0193 C.ar 1 UNK 0.0007 15 C9 1.1264 3.1295 -0.0026 C.ar 1 UNK -0.0371 16 C10 -0.1733 3.0345 0.4816 C.ar 1 UNK 0.0420 17 C11 3.8208 0.3867 -1.8304 C.3 1 UNK 0.0425 18 C12 -2.4604 0.0363 -1.0675 C.ar 1 UNK -0.0526 19 C13 -3.0611 -1.6211 0.5848 C.ar 1 UNK -0.0526 20 C14 -3.7485 -0.0266 -1.5989 C.ar 1 UNK -0.0611 21 C15 -4.3492 -1.6840 0.0532 C.ar 1 UNK -0.0611 22 C16 -4.6928 -0.8867 -1.0387 C.ar 1 UNK -0.0617 23 H 3.1267 -3.3633 0.5421 H 1 UNK 0.1947 24 H1 1.2019 -2.7877 2.1141 H 1 UNK 0.0637 25 H2 1.1367 -1.0583 2.3972 H 1 UNK 0.0637 26 H3 2.8422 2.0500 -0.5801 H 1 UNK 0.0684 27 H4 -1.7051 1.7177 1.0748 H 1 UNK 0.0641 28 H5 1.5354 4.0557 -0.2026 H 1 UNK 0.0634 29 H6 3.2647 1.2990 -1.7734 H 1 UNK 0.0354 30 H7 3.7238 -0.0294 -2.8114 H 1 UNK 0.0354 31 H8 4.8525 0.5846 -1.6273 H 1 UNK 0.0354 32 H9 -1.7587 0.6712 -1.4792 H 1 UNK 0.0624 33 H10 -2.8027 -2.2093 1.3925 H 1 UNK 0.0624 34 H11 -4.0028 0.5633 -2.4066 H 1 UNK 0.0618 35 H12 -5.0480 -2.3204 0.4677 H 1 UNK 0.0618 36 H13 -5.6458 -0.9333 -1.4320 H 1 UNK 0.0618 @BOND 1 1 16 1 2 2 6 1 3 2 8 ar 4 2 11 ar 5 3 9 2 6 3 10 1 7 4 5 ar 8 4 8 ar 9 5 11 ar 10 6 7 ar 11 6 12 ar 12 7 9 1 13 7 13 ar 14 8 10 1 15 9 14 1 16 11 17 1 17 12 15 ar 18 13 16 ar 19 14 18 ar 20 14 19 ar 21 15 16 ar 22 18 20 ar 23 19 21 ar 24 20 22 ar 25 21 22 ar 26 4 23 1 27 10 24 1 28 10 25 1 29 12 26 1 30 13 27 1 31 15 28 1 32 17 29 1 33 17 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 20 34 1 38 21 35 1 39 22 36 1 @MOLECULE FDBD00285 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.8682 0.2521 -0.1514 Br 1 UNK -0.0503 2 N -2.8348 1.9868 -0.2824 N.4 1 UNK 0.2309 3 N1 -0.6193 -1.6812 1.0494 N.ar 1 UNK -0.2593 4 C -0.2988 0.4473 -0.0603 C.3 1 UNK 0.0312 5 C1 -0.8619 1.3790 1.0449 C.3 1 UNK -0.0003 6 C2 -2.3916 1.4742 1.0098 C.3 1 UNK -0.0315 7 C3 1.2261 0.3991 -0.0840 C.ar 1 UNK -0.0382 8 C4 -0.8946 -0.9547 -0.0403 C.ar 1 UNK 0.0488 9 C5 1.8644 0.1728 -1.2839 C.ar 1 UNK -0.0569 10 C6 1.9122 0.5835 1.0966 C.ar 1 UNK -0.0569 11 C7 -1.6478 -1.3538 -1.1139 C.ar 1 UNK -0.0398 12 C8 -2.3141 3.3361 -0.5068 C.3 1 UNK -0.0433 13 C9 -4.2962 1.9861 -0.3626 C.3 1 UNK -0.0433 14 C10 3.2585 0.1288 -1.3041 C.ar 1 UNK -0.0475 15 C11 3.3063 0.5397 1.0762 C.ar 1 UNK -0.0475 16 C12 -2.1771 -2.6386 -1.0647 C.ar 1 UNK -0.0586 17 C13 3.9794 0.3123 -0.1242 C.ar 1 UNK 0.0179 18 C14 -1.1505 -2.9243 1.0616 C.ar 1 UNK 0.0279 19 C15 -1.9285 -3.4453 0.0402 C.ar 1 UNK -0.0436 20 H -2.4701 1.3735 -1.0113 H 1 UNK 0.2028 21 H1 -0.6153 0.9005 -0.9764 H 1 UNK 0.0414 22 H2 -0.4540 2.3587 0.9084 H 1 UNK 0.0326 23 H3 -0.5837 0.9652 1.9916 H 1 UNK 0.0326 24 H4 -2.8100 0.5020 1.1668 H 1 UNK 0.0814 25 H5 -2.7178 2.1409 1.7805 H 1 UNK 0.0814 26 H6 1.3215 0.0384 -2.1512 H 1 UNK 0.0621 27 H7 1.4043 0.7509 1.9792 H 1 UNK 0.0621 28 H8 -1.8139 -0.7308 -1.9197 H 1 UNK 0.0636 29 H9 -2.6878 3.9931 0.2505 H 1 UNK 0.0777 30 H10 -2.6288 3.6845 -1.4683 H 1 UNK 0.0777 31 H11 -1.2450 3.3171 -0.4667 H 1 UNK 0.0777 32 H12 -4.6954 2.6258 0.3966 H 1 UNK 0.0777 33 H13 -4.6609 0.9906 -0.2182 H 1 UNK 0.0777 34 H14 -4.6008 2.3414 -1.3248 H 1 UNK 0.0777 35 H15 3.7566 -0.0395 -2.1921 H 1 UNK 0.0629 36 H16 3.8397 0.6755 1.9492 H 1 UNK 0.0629 37 H17 -2.7523 -2.9921 -1.8452 H 1 UNK 0.0619 38 H18 -0.9651 -3.5220 1.8822 H 1 UNK 0.0829 39 H19 -2.3114 -4.4019 0.0977 H 1 UNK 0.0633 @BOND 1 1 17 1 2 2 6 1 3 2 12 1 4 2 13 1 5 3 8 ar 6 3 18 ar 7 4 5 1 8 4 7 1 9 4 8 1 10 5 6 1 11 7 9 ar 12 7 10 ar 13 8 11 ar 14 9 14 ar 15 10 15 ar 16 11 16 ar 17 14 17 ar 18 15 17 ar 19 16 19 ar 20 18 19 ar 21 2 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 18 38 1 40 19 39 1 @MOLECULE FDBD00286 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9861 2.6950 -0.0231 N.pl3 1 UNK -0.3360 2 N1 4.9744 2.7144 0.0243 N.pl3 1 UNK -0.3360 3 N2 0.0126 -5.4284 0.0005 N.2 1 UNK -0.3767 4 C -0.0006 0.0270 -0.0010 C.2 1 UNK -0.0036 5 C1 -1.3113 0.7286 -0.0070 C.ar 1 UNK -0.0166 6 C2 1.3071 0.7336 0.0058 C.ar 1 UNK -0.0166 7 C3 0.0027 -1.3164 -0.0011 C.2 1 UNK -0.0166 8 C4 -1.8919 1.0434 -1.2175 C.ar 1 UNK -0.0522 9 C5 1.8866 1.0493 1.2168 C.ar 1 UNK -0.0522 10 C6 -1.9035 1.0415 1.1984 C.ar 1 UNK -0.0522 11 C7 1.8983 1.0504 -1.1991 C.ar 1 UNK -0.0522 12 C8 -1.2533 -2.0511 -0.0066 C.2 1 UNK -0.0521 13 C9 1.2622 -2.0450 0.0046 C.2 1 UNK -0.0521 14 C10 -3.7425 2.0297 -0.0177 C.ar 1 UNK 0.0292 15 C11 3.7334 2.0443 0.0182 C.ar 1 UNK 0.0292 16 C12 0.0094 -4.1444 0.0004 C.2 1 UNK 0.0374 17 C13 -3.1217 1.7016 -1.2229 C.ar 1 UNK -0.0401 18 C14 3.1139 1.7122 1.2230 C.ar 1 UNK -0.0401 19 C15 -3.1334 1.6997 1.1930 C.ar 1 UNK -0.0401 20 C16 3.1256 1.7133 -1.1929 C.ar 1 UNK -0.0401 21 C17 -1.2724 -3.3910 -0.0056 C.2 1 UNK -0.0379 22 C18 1.2876 -3.3849 0.0055 C.2 1 UNK -0.0379 23 C19 -5.9388 2.4786 1.0477 C.3 1 UNK 0.0004 24 C20 -5.3333 3.5930 -1.1064 C.3 1 UNK 0.0004 25 C21 5.9279 2.5031 -1.0466 C.3 1 UNK 0.0004 26 C22 5.3181 3.6125 1.1088 C.3 1 UNK 0.0004 27 C23 1.2809 -6.2019 0.0054 C.3 1 UNK 0.0069 28 C24 -1.2519 -6.2081 -0.0046 C.3 1 UNK 0.0069 29 H -1.4247 0.7963 -2.1039 H 1 UNK 0.0624 30 H1 1.4204 0.7995 2.1029 H 1 UNK 0.0624 31 H2 -1.4448 0.7931 2.0889 H 1 UNK 0.0624 32 H3 1.4407 0.8014 -2.0899 H 1 UNK 0.0624 33 H4 -2.1448 -1.5313 -0.0114 H 1 UNK 0.0624 34 H5 2.1512 -1.5209 0.0080 H 1 UNK 0.0624 35 H6 -3.5723 1.9458 -2.1186 H 1 UNK 0.0636 36 H7 3.5636 1.9570 2.1190 H 1 UNK 0.0636 37 H8 -3.5926 1.9425 2.0847 H 1 UNK 0.0636 38 H9 3.5839 1.9589 -2.0843 H 1 UNK 0.0636 39 H10 -2.1718 -3.8971 -0.0090 H 1 UNK 0.0638 40 H11 2.1893 -3.8868 0.0097 H 1 UNK 0.0638 41 H12 -5.5265 1.7936 1.7589 H 1 UNK 0.0428 42 H13 -6.8428 2.0727 0.6441 H 1 UNK 0.0428 43 H14 -6.1503 3.4098 1.5305 H 1 UNK 0.0428 44 H15 -4.5246 3.6377 -1.8057 H 1 UNK 0.0428 45 H16 -5.5195 4.5707 -0.7135 H 1 UNK 0.0428 46 H17 -6.2121 3.2336 -1.5998 H 1 UNK 0.0428 47 H18 5.5184 1.8174 -1.7586 H 1 UNK 0.0428 48 H19 6.8335 2.1002 -0.6435 H 1 UNK 0.0428 49 H20 6.1357 3.4357 -1.5283 H 1 UNK 0.0428 50 H21 4.5093 3.6532 1.8081 H 1 UNK 0.0428 51 H22 5.5005 4.5914 0.7171 H 1 UNK 0.0428 52 H23 6.1983 3.2559 1.6018 H 1 UNK 0.0428 53 H24 2.1107 -5.5263 0.0088 H 1 UNK 0.0451 54 H25 1.3262 -6.8181 -0.8682 H 1 UNK 0.0451 55 H26 1.3193 -6.8184 0.8791 H 1 UNK 0.0451 56 H27 -2.0850 -5.5366 -0.0078 H 1 UNK 0.0451 57 H28 -1.2942 -6.8248 0.8688 H 1 UNK 0.0451 58 H29 -1.2873 -6.8245 -0.8785 H 1 UNK 0.0451 @BOND 1 1 14 1 2 1 23 1 3 1 24 1 4 2 15 1 5 2 25 1 6 2 26 1 7 3 16 2 8 3 27 1 9 3 28 1 10 4 5 1 11 4 6 1 12 4 7 2 13 5 8 ar 14 5 10 ar 15 6 9 ar 16 6 11 ar 17 7 12 1 18 7 13 1 19 8 17 ar 20 9 18 ar 21 10 19 ar 22 11 20 ar 23 12 21 2 24 13 22 2 25 14 17 ar 26 14 19 ar 27 15 18 ar 28 15 20 ar 29 16 21 1 30 16 22 1 31 8 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 28 57 1 60 28 58 1 @MOLECULE FDBD00287 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.7518 4.0271 1.4608 Cl 1 UNK -0.0835 2 O -2.1321 0.6145 -1.3360 O.3 1 UNK -0.4508 3 N 1.5240 -1.0168 -0.3990 N.pl3 1 UNK -0.2096 4 N1 4.3442 -1.3774 -0.2002 N.4 1 UNK 0.2384 5 N2 -0.6883 -1.5923 -0.1322 N.2 1 UNK -0.0376 6 C 2.4193 -0.2564 -1.2701 C.3 1 UNK 0.1204 7 C1 2.0640 -2.2869 0.0841 C.3 1 UNK 0.1204 8 C2 3.7819 -0.0787 -0.5975 C.3 1 UNK 0.0049 9 C3 3.4344 -2.0656 0.7271 C.3 1 UNK 0.0049 10 C4 0.2226 -0.6572 -0.2013 C.2 1 UNK 0.3252 11 C5 5.6623 -1.2025 0.4082 C.3 1 UNK -0.0428 12 C6 -0.0611 0.8035 -0.0841 C.ar 1 UNK 0.1091 13 C7 -1.1985 1.3677 -0.6675 C.ar 1 UNK 0.1436 14 C8 -2.0526 -1.3452 0.0798 C.ar 1 UNK 0.2183 15 C9 0.8503 1.6348 0.5795 C.ar 1 UNK -0.0249 16 C10 -2.7603 -0.3035 -0.5290 C.ar 1 UNK 0.1789 17 C11 -1.4088 2.7488 -0.6243 C.ar 1 UNK -0.0171 18 C12 0.6285 3.0122 0.6415 C.ar 1 UNK 0.0420 19 C13 -0.4962 3.5693 0.0356 C.ar 1 UNK -0.0399 20 C14 -2.7669 -2.2476 0.8793 C.ar 1 UNK -0.0071 21 C15 -4.1422 -0.1693 -0.3637 C.ar 1 UNK -0.0150 22 C16 -4.1442 -2.1079 1.0670 C.ar 1 UNK -0.0574 23 C17 -4.8321 -1.0707 0.4422 C.ar 1 UNK -0.0580 24 H 4.4517 -1.9529 -1.0355 H 1 UNK 0.2033 25 H1 1.9921 0.7053 -1.4637 H 1 UNK 0.0780 26 H2 2.5492 -0.7888 -2.1891 H 1 UNK 0.0780 27 H3 2.1642 -2.9643 -0.7381 H 1 UNK 0.0780 28 H4 1.3969 -2.6958 0.8139 H 1 UNK 0.0780 29 H5 4.4513 0.3980 -1.2828 H 1 UNK 0.0852 30 H6 3.6547 0.5213 0.2793 H 1 UNK 0.0852 31 H7 3.3159 -1.4701 1.6081 H 1 UNK 0.0852 32 H8 3.8542 -3.0185 0.9736 H 1 UNK 0.0852 33 H9 5.5719 -0.6003 1.2881 H 1 UNK 0.0778 34 H10 6.3156 -0.7202 -0.2886 H 1 UNK 0.0778 35 H11 6.0639 -2.1590 0.6703 H 1 UNK 0.0778 36 H12 1.6882 1.2282 1.0239 H 1 UNK 0.0642 37 H13 -2.2383 3.1600 -1.0802 H 1 UNK 0.0655 38 H14 -0.6529 4.5885 0.0757 H 1 UNK 0.0633 39 H15 -2.2681 -3.0270 1.3362 H 1 UNK 0.0662 40 H16 -4.6488 0.5950 -0.8373 H 1 UNK 0.0656 41 H17 -4.6525 -2.7741 1.6694 H 1 UNK 0.0619 42 H18 -5.8504 -0.9706 0.5762 H 1 UNK 0.0619 @BOND 1 1 18 1 2 2 13 1 3 2 16 1 4 3 6 1 5 3 7 1 6 3 10 1 7 4 8 1 8 4 9 1 9 4 11 1 10 5 10 2 11 5 14 1 12 6 8 1 13 7 9 1 14 10 12 1 15 12 13 ar 16 12 15 ar 17 13 17 ar 18 14 16 ar 19 14 20 ar 20 15 18 ar 21 16 21 ar 22 17 19 ar 23 18 19 ar 24 20 22 ar 25 21 23 ar 26 22 23 ar 27 4 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 15 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 @MOLECULE FDBD00288 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 Br 4.1332 3.1290 -0.1507 Br 1 UNK -0.0465 2 O 0.1470 -1.1393 -1.4015 O.2 1 UNK -0.2699 3 O1 1.3225 1.8985 -0.6221 O.3 1 UNK -0.4931 4 O2 2.3616 -2.6006 0.6318 O.3 1 UNK -0.4942 5 N -4.1234 -0.1277 0.2147 N.4 1 UNK 0.2383 6 N1 -0.4507 -0.6463 0.7856 N.am 1 UNK -0.3058 7 C -2.6848 0.1704 0.2461 C.3 1 UNK -0.0048 8 C1 -2.6011 1.3235 1.2487 C.3 1 UNK -0.0034 9 C2 -3.9777 1.9788 1.2248 C.3 1 UNK -0.0074 10 C3 -4.7799 1.1820 0.2097 C.3 1 UNK -0.0314 11 C4 -1.8306 -1.0156 0.6761 C.3 1 UNK 0.0548 12 C5 -4.5220 -0.9290 -0.9361 C.3 1 UNK -0.0345 13 C6 -6.0114 -1.2052 -0.9311 C.3 1 UNK -0.0245 14 C7 0.4427 -0.7390 -0.2787 C.2 1 UNK 0.2514 15 C8 1.8461 -0.3421 0.0042 C.ar 1 UNK 0.1208 16 C9 2.2253 0.9732 -0.1829 C.ar 1 UNK 0.1496 17 C10 2.7351 -1.3027 0.4473 C.ar 1 UNK 0.1358 18 C11 3.5438 1.3424 0.0836 C.ar 1 UNK 0.0604 19 C12 4.0536 -0.9338 0.7136 C.ar 1 UNK -0.0179 20 C13 4.4578 0.3888 0.5318 C.ar 1 UNK -0.0407 21 C14 1.2123 2.0735 -2.0319 C.3 1 UNK 0.0789 22 C15 2.5006 -3.4788 -0.4829 C.3 1 UNK 0.0788 23 H -4.3913 -0.6971 1.0175 H 1 UNK 0.2037 24 H1 -0.1197 -0.3126 1.6506 H 1 UNK 0.1492 25 H2 -2.3002 0.4114 -0.7229 H 1 UNK 0.0867 26 H3 -1.8478 2.0234 0.9528 H 1 UNK 0.0322 27 H4 -2.3390 0.9819 2.2283 H 1 UNK 0.0322 28 H5 -3.9010 3.0023 0.9225 H 1 UNK 0.0319 29 H6 -4.4389 1.9763 2.1903 H 1 UNK 0.0319 30 H7 -5.8035 1.0989 0.5101 H 1 UNK 0.0814 31 H8 -4.7996 1.6369 -0.7586 H 1 UNK 0.0814 32 H9 -2.1744 -1.3673 1.6264 H 1 UNK 0.0518 33 H10 -1.9187 -1.7832 -0.0641 H 1 UNK 0.0518 34 H11 -3.9956 -1.8602 -0.9105 H 1 UNK 0.0812 35 H12 -4.2850 -0.3818 -1.8245 H 1 UNK 0.0812 36 H13 -6.2696 -1.7528 -0.0489 H 1 UNK 0.0281 37 H14 -6.2706 -1.7794 -1.7960 H 1 UNK 0.0281 38 H15 -6.5461 -0.2785 -0.9450 H 1 UNK 0.0281 39 H16 4.7300 -1.6392 1.0451 H 1 UNK 0.0655 40 H17 5.4333 0.6619 0.7289 H 1 UNK 0.0631 41 H18 0.4762 2.8211 -2.2420 H 1 UNK 0.0660 42 H19 0.9207 1.1488 -2.4844 H 1 UNK 0.0660 43 H20 2.1572 2.3820 -2.4280 H 1 UNK 0.0660 44 H21 2.1751 -4.4599 -0.2067 H 1 UNK 0.0660 45 H22 3.5271 -3.5148 -0.7828 H 1 UNK 0.0660 46 H23 1.9040 -3.1206 -1.2957 H 1 UNK 0.0660 @BOND 1 1 18 1 2 2 14 2 3 3 16 1 4 3 21 1 5 4 17 1 6 4 22 1 7 5 7 1 8 5 10 1 9 5 12 1 10 6 11 1 11 6 14 am 12 7 8 1 13 7 11 1 14 8 9 1 15 9 10 1 16 12 13 1 17 14 15 1 18 15 16 ar 19 15 17 ar 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 19 20 ar 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 13 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @MOLECULE FDBD00289 78 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C 9.3712 -9.4294 0.8055 C.3 1 UNK 0.0885 2 C1 9.1280 -10.8774 0.3310 C.3 1 UNK 0.0134 3 C2 10.3577 -11.3606 -0.4642 C.3 1 UNK 0.0535 4 O 11.5420 -11.3060 0.3451 O.3 1 UNK -0.3732 5 C3 11.8394 -9.9577 0.7389 C.3 1 UNK 0.0906 6 C4 10.6941 -9.3767 1.5943 C.3 1 UNK 0.1077 7 C5 6.6019 -10.7751 0.2506 C.3 1 UNK 0.0860 8 C6 7.8867 -10.9526 -0.5797 C.3 1 UNK -0.0168 9 O1 8.3049 -8.9979 1.6555 O.3 1 UNK -0.3888 10 O2 10.9887 -8.0283 1.9696 O.3 1 UNK -0.3866 11 C7 12.1160 -9.0689 -0.4910 C.3 1 UNK -0.0026 12 C8 13.5014 -8.5006 -0.3972 C.2 1 UNK -0.0634 13 C9 14.4670 -8.9313 -1.2148 C.2 1 UNK 0.0216 14 C10 15.8652 -8.4688 -1.2397 C.2 1 UNK 0.3319 15 O3 16.2742 -7.5321 -0.3731 O.3 1 UNK -0.4616 16 C11 17.6641 -7.2025 -0.5174 C.3 1 UNK 0.0928 17 C12 18.5505 -8.3351 0.0363 C.3 1 UNK -0.0185 18 C13 20.0193 -8.0574 -0.3310 C.3 1 UNK -0.0500 19 C14 20.9073 -9.1875 0.2206 C.3 1 UNK -0.0530 20 C15 22.3744 -8.9099 -0.1542 C.3 1 UNK -0.0530 21 C16 23.2675 -10.0310 0.4075 C.3 1 UNK -0.0527 22 C17 24.7343 -9.7509 0.0331 C.3 1 UNK -0.0480 23 C18 25.6302 -10.8643 0.6062 C.3 1 UNK -0.0132 24 C19 27.0638 -10.5752 0.2692 C.2 1 UNK 0.0417 25 O4 27.5278 -11.0531 -0.8004 O.co2 1 UNK -0.5498 26 C20 13.7189 -7.4443 0.6487 C.3 1 UNK -0.0432 27 O5 16.6154 -8.9635 -2.0670 O.2 1 UNK -0.2456 28 O6 27.7339 -9.8824 1.0809 O.co2 1 UNK -0.5498 29 C21 5.5302 -11.8338 -0.2479 C.3 1 UNK 0.0901 30 C22 4.1240 -11.3384 0.1386 C.3 1 UNK 0.0107 31 C23 3.0997 -12.4729 -0.0666 C.3 1 UNK 0.0574 32 C24 1.7117 -12.0343 0.4377 C.3 1 UNK -0.0386 33 O7 6.3050 -11.9755 0.9124 O.3 1 UNK -0.3679 34 O8 3.0198 -12.8336 -1.4489 O.3 1 UNK -0.3917 35 C25 3.7505 -10.1082 -0.7122 C.3 1 UNK -0.0576 36 H 9.4190 -8.7856 -0.0478 H 1 UNK 0.0623 37 H1 8.9672 -11.4962 1.1890 H 1 UNK 0.0350 38 H2 10.4895 -10.7339 -1.3214 H 1 UNK 0.0563 39 H3 10.1946 -12.3743 -0.7653 H 1 UNK 0.0563 40 H4 12.7275 -9.9735 1.3355 H 1 UNK 0.0626 41 H5 10.5948 -9.9647 2.4827 H 1 UNK 0.0645 42 H6 6.6355 -9.7335 0.4931 H 1 UNK 0.0622 43 H7 7.8634 -11.9052 -1.0664 H 1 UNK 0.0295 44 H8 7.9414 -10.1699 -1.3073 H 1 UNK 0.0295 45 H9 8.2555 -9.5774 2.4318 H 1 UNK 0.2099 46 H10 11.0813 -7.4837 1.1723 H 1 UNK 0.2100 47 H11 11.4044 -8.2704 -0.5211 H 1 UNK 0.0336 48 H12 12.0314 -9.6563 -1.3813 H 1 UNK 0.0336 49 H13 14.2069 -9.6608 -1.8968 H 1 UNK 0.0688 50 H14 17.8693 -6.3005 0.0204 H 1 UNK 0.0697 51 H15 17.8814 -7.0713 -1.5569 H 1 UNK 0.0697 52 H16 18.2458 -9.2682 -0.3897 H 1 UNK 0.0298 53 H17 18.4498 -8.3814 1.1005 H 1 UNK 0.0298 54 H18 20.3235 -7.1242 0.0951 H 1 UNK 0.0266 55 H19 20.1189 -8.0121 -1.3954 H 1 UNK 0.0266 56 H20 20.6009 -10.1215 -0.2020 H 1 UNK 0.0265 57 H21 20.8113 -9.2318 1.2854 H 1 UNK 0.0265 58 H22 22.6771 -7.9711 0.2604 H 1 UNK 0.0265 59 H23 22.4706 -8.8766 -1.2193 H 1 UNK 0.0265 60 H24 22.9659 -10.9698 -0.0079 H 1 UNK 0.0265 61 H25 23.1705 -10.0660 1.4725 H 1 UNK 0.0265 62 H26 25.0327 -8.8075 0.4403 H 1 UNK 0.0269 63 H27 24.8327 -9.7259 -1.0321 H 1 UNK 0.0269 64 H28 25.3465 -11.8046 0.1815 H 1 UNK 0.0325 65 H29 25.5144 -10.9039 1.6692 H 1 UNK 0.0325 66 H30 12.8037 -7.2694 1.1747 H 1 UNK 0.0274 67 H31 14.0391 -6.5378 0.1789 H 1 UNK 0.0274 68 H32 14.4688 -7.7733 1.3373 H 1 UNK 0.0274 69 H33 5.3298 -12.3989 -1.1342 H 1 UNK 0.0625 70 H34 4.1168 -11.0527 1.1697 H 1 UNK 0.0349 71 H35 3.4241 -13.3246 0.4940 H 1 UNK 0.0594 72 H36 1.3824 -11.1825 -0.1199 H 1 UNK 0.0255 73 H37 1.7733 -11.7795 1.4751 H 1 UNK 0.0255 74 H38 1.0153 -12.8363 0.3082 H 1 UNK 0.0255 75 H39 2.7262 -12.0676 -1.9665 H 1 UNK 0.2098 76 H40 3.7530 -10.3768 -1.7479 H 1 UNK 0.0234 77 H41 4.4638 -9.3285 -0.5442 H 1 UNK 0.0234 78 H42 2.7755 -9.7655 -0.4349 H 1 UNK 0.0234 @BOND 1 1 2 1 2 1 6 1 3 1 9 1 4 2 3 1 5 2 8 1 6 3 4 1 7 4 5 1 8 5 6 1 9 5 11 1 10 6 10 1 11 8 7 1 12 7 29 1 13 7 33 1 14 11 12 1 15 12 13 2 16 12 26 1 17 13 14 1 18 14 15 1 19 14 27 2 20 15 16 1 21 16 17 1 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 ar 30 24 28 ar 31 29 30 1 32 29 33 1 33 30 31 1 34 30 35 1 35 31 32 1 36 31 34 1 37 1 36 1 38 2 37 1 39 3 38 1 40 3 39 1 41 5 40 1 42 6 41 1 43 7 42 1 44 8 43 1 45 8 44 1 46 9 45 1 47 10 46 1 48 11 47 1 49 11 48 1 50 13 49 1 51 16 50 1 52 16 51 1 53 17 52 1 54 17 53 1 55 18 54 1 56 18 55 1 57 19 56 1 58 19 57 1 59 20 58 1 60 20 59 1 61 21 60 1 62 21 61 1 63 22 62 1 64 22 63 1 65 23 64 1 66 23 65 1 67 26 66 1 68 26 67 1 69 26 68 1 70 29 69 1 71 30 70 1 72 31 71 1 73 32 72 1 74 32 73 1 75 32 74 1 76 34 75 1 77 35 76 1 78 35 77 1 79 35 78 1 @MOLECULE FDBD00290 27 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6658 0.3526 -0.3210 C.3 1 UNK 0.0043 2 N 0.0488 1.6563 -0.0236 N.4 1 UNK 0.2393 3 C1 0.0735 2.4748 -1.2442 C.3 1 UNK -0.0417 4 C2 -1.3496 1.4791 0.3966 C.3 1 UNK -0.0417 5 C3 0.7954 2.3593 1.0310 C.3 1 UNK -0.0417 6 C4 0.7056 -0.5663 0.9186 C.3 1 UNK 0.1336 7 O 0.7465 -1.9448 0.5211 O.3 1 UNK -0.4452 8 C5 -0.4272 -2.3763 0.0439 C.2 1 UNK 0.3978 9 N1 -0.3739 -3.6644 -0.3389 N.am 1 UNK -0.2950 10 O1 -1.4318 -1.6857 -0.0352 O.2 1 UNK -0.2267 11 Cl 3.4981 1.9141 -0.9498 Cl 1 UNK -0.1454 12 H 1.6667 0.5144 -0.6630 H 1 UNK 0.0849 13 H1 0.0732 -0.1296 -1.0701 H 1 UNK 0.0849 14 H2 -0.4668 1.9742 -2.0203 H 1 UNK 0.0778 15 H3 1.0870 2.6231 -1.5537 H 1 UNK 0.0778 16 H4 -0.3817 3.4229 -1.0471 H 1 UNK 0.0778 17 H5 -1.8908 0.9676 -0.3718 H 1 UNK 0.0778 18 H6 -1.7943 2.4369 0.5690 H 1 UNK 0.0778 19 H7 -1.3809 0.9038 1.2983 H 1 UNK 0.0778 20 H8 1.8122 2.4872 0.7234 H 1 UNK 0.0778 21 H9 0.7652 1.7845 1.9330 H 1 UNK 0.0778 22 H10 0.3518 3.3176 1.2037 H 1 UNK 0.0778 23 H11 -0.1690 -0.3964 1.5111 H 1 UNK 0.0752 24 H12 1.5847 -0.3436 1.4865 H 1 UNK 0.0752 25 H13 0.4663 -4.1699 -0.2504 H 1 UNK 0.1482 26 H14 -1.1751 -4.1019 -0.7076 H 1 UNK 0.1482 27 H15 4.8281 1.9141 -0.9498 H 1 UNK 0.1454 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 4 1 5 2 5 1 6 6 7 1 7 7 8 1 8 8 9 am 9 8 10 2 10 1 12 1 11 1 13 1 12 3 14 1 13 3 15 1 14 3 16 1 15 4 17 1 16 4 18 1 17 4 19 1 18 5 20 1 19 5 21 1 20 5 22 1 21 6 23 1 22 6 24 1 23 9 25 1 24 9 26 1 25 11 27 1 @MOLECULE FDBD00291 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.8833 -0.9367 -0.8924 S.3 1 UNK -0.0542 2 O -1.6127 -1.8494 0.7835 O.3 1 UNK -0.4904 3 O1 5.5901 2.0875 1.3988 O.2 1 UNK -0.2741 4 O2 7.3471 -0.7528 -1.7907 O.2 1 UNK -0.2625 5 N -4.2451 -1.2333 -0.1084 N.pl3 1 UNK -0.3150 6 N1 6.6501 0.7615 -0.1715 N.am 1 UNK -0.2463 7 N2 -5.0350 0.4335 -1.6163 N.ar 1 UNK -0.2403 8 C 4.3886 0.2426 0.4012 C.3 1 UNK 0.0945 9 C1 3.1676 1.0362 -0.0286 C.3 1 UNK -0.0069 10 C2 1.8905 0.2657 0.1881 C.ar 1 UNK -0.0456 11 C3 5.5841 1.1430 0.6166 C.2 1 UNK 0.2336 12 C4 -3.9722 -1.7030 1.2299 C.3 1 UNK 0.0474 13 C5 1.2222 0.3800 1.3983 C.ar 1 UNK -0.0551 14 C6 1.4036 -0.5461 -0.8258 C.ar 1 UNK -0.0551 15 C7 -2.5801 -1.2712 1.6586 C.3 1 UNK 0.1052 16 C8 -0.4603 -1.1524 0.5871 C.ar 1 UNK 0.1206 17 C9 0.0400 -0.3329 1.5988 C.ar 1 UNK -0.0197 18 C10 0.2215 -1.2591 -0.6252 C.ar 1 UNK -0.0197 19 C11 6.5067 -0.2970 -1.0300 C.2 1 UNK 0.2789 20 C12 -4.8083 0.0293 -0.3385 C.ar 1 UNK 0.1211 21 C13 -3.9073 -2.1018 -1.2369 C.3 1 UNK 0.0021 22 C14 -5.1113 0.8166 0.7695 C.ar 1 UNK -0.0217 23 C15 -5.6707 2.0718 0.5575 C.ar 1 UNK -0.0571 24 C16 -5.5798 1.6594 -1.7833 C.ar 1 UNK 0.0297 25 C17 -5.9126 2.5087 -0.7403 C.ar 1 UNK -0.0435 26 H 7.5059 1.2452 -0.1177 H 1 UNK 0.1583 27 H1 4.1139 -0.2569 1.3067 H 1 UNK 0.0515 28 H2 3.2569 1.2720 -1.0685 H 1 UNK 0.0329 29 H3 3.1236 1.9244 0.5664 H 1 UNK 0.0329 30 H4 -4.0338 -2.7710 1.2500 H 1 UNK 0.0497 31 H5 -4.6921 -1.2852 1.9023 H 1 UNK 0.0497 32 H6 1.5964 0.9873 2.1440 H 1 UNK 0.0621 33 H7 1.9115 -0.6220 -1.7209 H 1 UNK 0.0621 34 H8 -2.5082 -0.2045 1.6150 H 1 UNK 0.0712 35 H9 -2.3970 -1.6001 2.6602 H 1 UNK 0.0712 36 H10 -0.4644 -0.2539 2.4957 H 1 UNK 0.0654 37 H11 -0.1486 -1.8655 -1.3737 H 1 UNK 0.0654 38 H12 -3.4913 -3.0170 -0.8706 H 1 UNK 0.0428 39 H13 -3.1923 -1.6107 -1.8634 H 1 UNK 0.0428 40 H14 -4.7912 -2.3126 -1.8018 H 1 UNK 0.0428 41 H15 -4.9250 0.4763 1.7258 H 1 UNK 0.0652 42 H16 -5.9054 2.6767 1.3600 H 1 UNK 0.0619 43 H17 -5.7588 1.9826 -2.7469 H 1 UNK 0.0830 44 H18 -6.3270 3.4364 -0.9210 H 1 UNK 0.0633 @BOND 1 1 8 1 2 1 19 1 3 2 15 1 4 2 16 1 5 3 11 2 6 4 19 2 7 5 12 1 8 5 20 1 9 5 21 1 10 6 11 am 11 6 19 am 12 7 20 ar 13 7 24 ar 14 8 9 1 15 8 11 1 16 9 10 1 17 10 13 ar 18 10 14 ar 19 12 15 1 20 13 17 ar 21 14 18 ar 22 16 17 ar 23 16 18 ar 24 20 22 ar 25 22 23 ar 26 23 25 ar 27 24 25 ar 28 6 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 17 36 1 39 18 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 23 42 1 45 24 43 1 46 25 44 1 @MOLECULE FDBD00292 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.1475 -1.7905 0.2306 S.2 1 UNK -0.0571 2 N -2.4493 0.7892 0.2615 N.4 1 UNK 0.2294 3 N1 3.1645 0.5539 -0.2003 N.ar 1 UNK -0.2298 4 N2 4.7265 -1.2200 -0.0996 N.pl3 1 UNK -0.3375 5 C -1.0611 0.7445 -0.1934 C.3 1 UNK -0.0177 6 C1 -0.3052 2.0062 0.2822 C.3 1 UNK -0.0040 7 C2 -0.3897 -0.5500 0.3215 C.3 1 UNK 0.0235 8 C3 1.1463 2.0319 -0.2337 C.3 1 UNK -0.0045 9 C4 1.0890 -0.4612 0.1415 C.ar 1 UNK 0.0195 10 C5 1.7982 0.7015 -0.0856 C.ar 1 UNK 0.0541 11 C6 -3.1909 -0.3614 -0.2311 C.3 1 UNK -0.0337 12 C7 -4.6539 -0.2824 0.1923 C.3 1 UNK -0.0154 13 C8 3.4634 -0.7190 -0.0487 C.ar 1 UNK 0.1560 14 C9 -5.4852 -1.4428 -0.3372 C.3 1 UNK -0.0605 15 H -2.8874 1.6428 -0.0847 H 1 UNK 0.2016 16 H1 -2.4602 0.7734 1.2813 H 1 UNK 0.2016 17 H2 4.8786 -2.1850 0.0225 H 1 UNK 0.1442 18 H3 5.4889 -0.6177 -0.2586 H 1 UNK 0.1442 19 H4 -1.0311 0.7336 -1.2629 H 1 UNK 0.0854 20 H5 -0.2928 2.0199 1.3520 H 1 UNK 0.0323 21 H6 -0.8120 2.8642 -0.1075 H 1 UNK 0.0323 22 H7 -0.7645 -1.3873 -0.2292 H 1 UNK 0.0374 23 H8 -0.6114 -0.6724 1.3611 H 1 UNK 0.0374 24 H9 1.7017 2.7560 0.3249 H 1 UNK 0.0330 25 H10 1.1302 2.2856 -1.2731 H 1 UNK 0.0330 26 H11 -2.7578 -1.2550 0.1674 H 1 UNK 0.0814 27 H12 -3.1424 -0.3695 -1.3000 H 1 UNK 0.0814 28 H13 -5.0681 0.6319 -0.1783 H 1 UNK 0.0314 29 H14 -4.6827 -0.3270 1.2610 H 1 UNK 0.0314 30 H15 -5.4777 -1.4280 -1.4071 H 1 UNK 0.0232 31 H16 -6.4917 -1.3498 0.0137 H 1 UNK 0.0232 32 H17 -5.0704 -2.3662 0.0096 H 1 UNK 0.0232 @BOND 1 1 9 ar 2 1 13 ar 3 2 5 1 4 2 11 1 5 3 10 ar 6 3 13 ar 7 4 13 1 8 5 6 1 9 5 7 1 10 6 8 1 11 7 9 1 12 8 10 1 13 9 10 ar 14 11 12 1 15 12 14 1 16 2 15 1 17 2 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 14 30 1 32 14 31 1 33 14 32 1 @MOLECULE FDBD00293 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5402 0.6609 1.0826 S.3 1 UNK -0.1275 2 O -2.1304 -2.1944 -1.8722 O.2 1 UNK -0.2734 3 O1 -4.7937 1.6026 -0.7951 O.co2 1 UNK -0.5478 4 O2 -4.9959 -0.5119 0.0320 O.co2 1 UNK -0.5478 5 O3 1.8502 -2.0152 1.6262 O.2 1 UNK -0.2692 6 N -2.3674 -0.8786 0.0727 N.am 1 UNK -0.2761 7 N1 0.6507 -1.7828 -0.3445 N.am 1 UNK -0.2968 8 N2 4.1890 -2.1792 0.1652 N.4 1 UNK 0.2307 9 C -1.3242 -0.9926 1.0963 C.3 1 UNK 0.1003 10 C1 -2.1535 1.4644 0.6124 C.3 1 UNK 0.0366 11 C2 -2.8079 0.4391 -0.3384 C.3 1 UNK 0.0807 12 C3 -0.6744 -2.0731 0.2212 C.3 1 UNK 0.1278 13 C4 -1.8408 -1.8263 -0.7564 C.2 1 UNK 0.2401 14 C5 -2.9419 1.7308 1.9019 C.3 1 UNK -0.0486 15 C6 -1.8616 2.7834 -0.1053 C.3 1 UNK -0.0486 16 C7 -4.3033 0.4262 -0.3336 C.2 1 UNK 0.0635 17 C8 1.8202 -1.7785 0.4196 C.2 1 UNK 0.2665 18 C9 3.0615 -1.4271 -0.3931 C.3 1 UNK 0.0789 19 C10 3.3056 0.0677 -0.3871 C.ar 1 UNK 0.0091 20 C11 2.7331 0.8483 -1.3755 C.ar 1 UNK -0.0528 21 C12 4.0955 0.6182 0.6063 C.ar 1 UNK -0.0528 22 C13 2.9578 2.2249 -1.3702 C.ar 1 UNK -0.0613 23 C14 4.3202 1.9949 0.6116 C.ar 1 UNK -0.0613 24 C15 3.7513 2.7983 -0.3766 C.ar 1 UNK -0.0617 25 H 0.7172 -1.5822 -1.3060 H 1 UNK 0.1497 26 H1 3.9782 -3.1768 0.1397 H 1 UNK 0.2005 27 H2 4.3463 -1.8895 1.1305 H 1 UNK 0.2005 28 H3 5.0271 -1.9946 -0.3861 H 1 UNK 0.2005 29 H4 -1.4384 -1.2185 2.1359 H 1 UNK 0.0640 30 H5 -2.5098 0.7174 -1.3276 H 1 UNK 0.0576 31 H6 -0.4232 -3.0311 0.6262 H 1 UNK 0.0622 32 H7 -3.1411 0.8030 2.3963 H 1 UNK 0.0244 33 H8 -3.8666 2.2125 1.6615 H 1 UNK 0.0244 34 H9 -2.3677 2.3626 2.5469 H 1 UNK 0.0244 35 H10 -1.3121 2.5874 -1.0023 H 1 UNK 0.0244 36 H11 -1.2848 3.4177 0.5349 H 1 UNK 0.0244 37 H12 -2.7837 3.2677 -0.3505 H 1 UNK 0.0244 38 H13 2.9315 -1.6993 -1.4197 H 1 UNK 0.1002 39 H14 2.1471 0.4174 -2.1076 H 1 UNK 0.0622 40 H15 4.5133 0.0178 1.3343 H 1 UNK 0.0622 41 H16 2.5370 2.8192 -2.1014 H 1 UNK 0.0618 42 H17 4.9074 2.4190 1.3467 H 1 UNK 0.0618 43 H18 3.9175 3.8168 -0.3726 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 ar 5 4 16 ar 6 5 17 2 7 6 9 1 8 6 11 1 9 6 13 am 10 7 12 1 11 7 17 am 12 8 18 1 13 9 12 1 14 10 11 1 15 10 14 1 16 10 15 1 17 11 16 1 18 12 13 1 19 17 18 1 20 18 19 1 21 19 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 7 25 1 28 8 26 1 29 8 27 1 30 8 28 1 31 9 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 18 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 23 42 1 45 24 43 1 @MOLECULE FDBD00294 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.0256 -1.2930 -1.1701 S.3 1 UNK -0.1275 2 O -2.0238 1.9566 1.8051 O.2 1 UNK -0.2734 3 O1 -5.9785 -0.6601 1.3753 O.co2 1 UNK -0.5478 4 O2 -5.5629 1.3847 0.4576 O.co2 1 UNK -0.5478 5 O3 1.5182 1.3613 -1.8035 O.2 1 UNK -0.2721 6 O4 3.6405 -0.0589 -0.9402 O.3 1 UNK -0.4828 7 N -3.0144 0.7985 0.0029 N.am 1 UNK -0.2761 8 N1 0.1548 0.5800 -0.0913 N.am 1 UNK -0.2989 9 C -2.1766 0.5307 -1.1697 C.3 1 UNK 0.1003 10 C1 -3.7193 -1.4719 -0.4156 C.3 1 UNK 0.0366 11 C2 -3.8134 -0.2761 0.5564 C.3 1 UNK 0.0807 12 C3 -1.0592 1.3167 -0.4702 C.3 1 UNK 0.1278 13 C4 -2.0645 1.5037 0.6837 C.2 1 UNK 0.2401 14 C5 -4.7481 -1.4497 -1.5542 C.3 1 UNK -0.0486 15 C6 -3.7928 -2.8048 0.3313 C.3 1 UNK -0.0486 16 C7 -5.1907 0.2645 0.7736 C.2 1 UNK 0.0635 17 C8 1.3517 0.6699 -0.8023 C.2 1 UNK 0.2513 18 C9 2.4443 -0.1875 -0.2015 C.3 1 UNK 0.1652 19 C10 4.8218 -0.2097 -0.2529 C.ar 1 UNK 0.1212 20 C11 4.8659 -1.0432 0.8561 C.ar 1 UNK -0.0199 21 C12 5.9520 0.4744 -0.6785 C.ar 1 UNK -0.0199 22 C13 6.0642 -1.1954 1.5537 C.ar 1 UNK -0.0583 23 C14 7.1503 0.3220 0.0192 C.ar 1 UNK -0.0583 24 C15 7.2063 -0.5129 1.1352 C.ar 1 UNK -0.0615 25 H 0.1218 -0.0038 0.7007 H 1 UNK 0.1496 26 H1 -2.3713 0.7766 -2.1927 H 1 UNK 0.0640 27 H2 -3.4753 -0.6361 1.5056 H 1 UNK 0.0576 28 H3 -0.5592 2.1217 -0.9670 H 1 UNK 0.0622 29 H4 -4.6889 -0.5142 -2.0702 H 1 UNK 0.0244 30 H5 -5.7309 -1.5722 -1.1493 H 1 UNK 0.0244 31 H6 -4.5417 -2.2473 -2.2370 H 1 UNK 0.0244 32 H7 -3.0724 -2.8105 1.1225 H 1 UNK 0.0244 33 H8 -3.5841 -3.6057 -0.3469 H 1 UNK 0.0244 34 H9 -4.7733 -2.9306 0.7408 H 1 UNK 0.0244 35 H10 2.6193 0.1222 0.8076 H 1 UNK 0.0795 36 H11 2.1323 -1.2107 -0.2262 H 1 UNK 0.0795 37 H12 4.0186 -1.5465 1.1622 H 1 UNK 0.0654 38 H13 5.9062 1.0910 -1.5047 H 1 UNK 0.0654 39 H14 6.1057 -1.8130 2.3795 H 1 UNK 0.0619 40 H15 7.9954 0.8270 -0.2903 H 1 UNK 0.0619 41 H16 8.0929 -0.6256 1.6513 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 ar 5 4 16 ar 6 5 17 2 7 6 18 1 8 6 19 1 9 7 9 1 10 7 11 1 11 7 13 am 12 8 12 1 13 8 17 am 14 9 12 1 15 10 11 1 16 10 14 1 17 10 15 1 18 11 16 1 19 12 13 1 20 17 18 1 21 19 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 8 25 1 28 9 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 18 35 1 38 18 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 24 41 1 @MOLECULE FDBD00295 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6335 -1.1124 1.7393 O.2 1 UNK -0.2742 2 O1 -0.2748 0.2921 -2.3148 O.2 1 UNK -0.2742 3 O2 2.3594 3.1298 0.1480 O.2 1 UNK -0.2520 4 N 1.9141 1.0379 0.9912 N.am 1 UNK -0.2390 5 N1 0.9604 1.7398 -1.0336 N.am 1 UNK -0.2390 6 C 0.1452 -0.3358 -0.0106 C.3 1 UNK 0.1293 7 C1 -1.1297 0.0922 0.7380 C.3 1 UNK -0.0212 8 C2 -2.3889 0.0052 -0.1441 C.3 1 UNK -0.0493 9 C3 0.0067 -1.7999 -0.4526 C.3 1 UNK -0.0123 10 C4 -1.3128 -0.7772 1.9846 C.3 1 UNK -0.0610 11 C5 1.3046 -0.2077 0.9725 C.2 1 UNK 0.2360 12 C6 0.2628 0.5591 -1.2403 C.2 1 UNK 0.2360 13 C7 -3.6601 0.4883 0.5583 C.3 1 UNK -0.0556 14 C8 1.2807 -2.2946 -1.0526 C.2 1 UNK -0.0897 15 C9 1.7717 2.0512 0.0508 C.2 1 UNK 0.3122 16 C10 -4.8591 0.4493 -0.3773 C.3 1 UNK -0.0653 17 C11 1.9862 -3.3173 -0.5568 C.2 1 UNK -0.1026 18 H 2.5112 1.2241 1.7515 H 1 UNK 0.1591 19 H1 0.8714 2.4309 -1.7291 H 1 UNK 0.1591 20 H2 -1.0058 1.1179 1.0163 H 1 UNK 0.0313 21 H3 -2.5292 -1.0150 -0.4346 H 1 UNK 0.0268 22 H4 -2.2298 0.6479 -0.9846 H 1 UNK 0.0268 23 H5 -0.7755 -1.8747 -1.1789 H 1 UNK 0.0322 24 H6 -0.2234 -2.3970 0.4050 H 1 UNK 0.0322 25 H7 -1.4354 -1.7991 1.6919 H 1 UNK 0.0233 26 H8 -2.1801 -0.4533 2.5211 H 1 UNK 0.0233 27 H9 -0.4509 -0.6869 2.6122 H 1 UNK 0.0233 28 H10 -3.5123 1.4937 0.8933 H 1 UNK 0.0263 29 H11 -3.8563 -0.1619 1.3851 H 1 UNK 0.0263 30 H12 1.6373 -1.8211 -1.8974 H 1 UNK 0.0567 31 H13 -4.6813 1.0947 -1.2120 H 1 UNK 0.0230 32 H14 -5.7319 0.7773 0.1476 H 1 UNK 0.0230 33 H15 -5.0074 -0.5515 -0.7255 H 1 UNK 0.0230 34 H16 1.6557 -3.8112 0.2869 H 1 UNK 0.0532 35 H17 2.8609 -3.6124 -1.0180 H 1 UNK 0.0532 @BOND 1 1 11 2 2 2 12 2 3 3 15 2 4 4 11 am 5 4 15 am 6 5 12 am 7 5 15 am 8 6 7 1 9 6 9 1 10 6 11 1 11 6 12 1 12 7 8 1 13 7 10 1 14 8 13 1 15 9 14 1 16 13 16 1 17 14 17 2 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 @MOLECULE FDBD00296 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0553 -0.6860 0.6222 O.3 1 UNK -0.3835 2 O1 2.2673 2.0017 1.3016 O.3 1 UNK -0.3862 3 O2 0.5493 3.1465 -0.7261 O.3 1 UNK -0.3838 4 O3 2.2211 -2.9930 -0.1639 O.3 1 UNK -0.3894 5 N -0.3964 -0.4629 -0.8366 N.4 1 UNK 0.2428 6 C 0.9444 -1.0157 -0.5505 C.3 1 UNK 0.0319 7 C1 1.7093 -0.2145 0.5259 C.3 1 UNK 0.1281 8 C2 1.7780 1.2749 0.1726 C.3 1 UNK 0.1171 9 C3 0.4025 1.8300 -0.1926 C.3 1 UNK 0.1231 10 C4 -0.2993 0.9489 -1.2285 C.3 1 UNK -0.0023 11 C5 -1.3727 -0.6562 0.2351 C.3 1 UNK -0.0314 12 C6 0.8944 -2.5153 -0.2230 C.3 1 UNK 0.0894 13 C7 -2.7635 -0.2288 -0.2306 C.3 1 UNK -0.0128 14 C8 -3.8045 -0.4429 0.8689 C.3 1 UNK -0.0511 15 C9 -5.1854 0.0132 0.4255 C.3 1 UNK -0.0651 16 H 3.0520 -1.6299 0.8456 H 1 UNK 0.2102 17 H1 3.1419 1.6634 1.5496 H 1 UNK 0.2100 18 H2 0.9937 3.7116 -0.0749 H 1 UNK 0.2101 19 H3 2.2146 -3.9408 0.0423 H 1 UNK 0.2097 20 H4 -0.7599 -1.0044 -1.6208 H 1 UNK 0.2039 21 H5 1.5055 -0.9099 -1.4554 H 1 UNK 0.0901 22 H6 1.1827 -0.3468 1.4479 H 1 UNK 0.0678 23 H7 2.4282 1.3828 -0.6703 H 1 UNK 0.0649 24 H8 -0.1937 1.8489 0.6957 H 1 UNK 0.0674 25 H9 -1.2893 1.3266 -1.3776 H 1 UNK 0.0841 26 H10 0.2911 0.9852 -2.1201 H 1 UNK 0.0841 27 H11 -1.0879 -0.0678 1.0822 H 1 UNK 0.0814 28 H12 -1.3978 -1.6926 0.5000 H 1 UNK 0.0814 29 H13 0.4121 -2.6651 0.7203 H 1 UNK 0.0614 30 H14 0.3428 -3.0416 -0.9737 H 1 UNK 0.0614 31 H15 -3.0375 -0.8071 -1.0881 H 1 UNK 0.0317 32 H16 -2.7348 0.8132 -0.4719 H 1 UNK 0.0317 33 H17 -3.5154 0.1153 1.7348 H 1 UNK 0.0264 34 H18 -3.8509 -1.4892 1.0880 H 1 UNK 0.0264 35 H19 -5.1606 1.0591 0.2011 H 1 UNK 0.0230 36 H20 -5.8896 -0.1665 1.2108 H 1 UNK 0.0230 37 H21 -5.4779 -0.5320 -0.4475 H 1 UNK 0.0230 @BOND 1 1 7 1 2 2 8 1 3 3 9 1 4 4 12 1 5 5 6 1 6 5 10 1 7 5 11 1 8 6 7 1 9 6 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 13 1 14 13 14 1 15 14 15 1 16 1 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 15 37 1 @MOLECULE FDBD00297 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.1856 1.8567 1.4526 S.3 1 UNK -0.0857 2 N -0.2405 -0.1696 -0.7072 N.pl3 1 UNK -0.2981 3 N1 2.5521 -1.9054 0.6090 N.4 1 UNK 0.2309 4 C 0.3496 -1.3348 -1.3785 C.3 1 UNK 0.0221 5 C1 0.3952 -2.5366 -0.4355 C.3 1 UNK 0.0036 6 C2 1.1716 -2.2986 0.8634 C.3 1 UNK -0.0309 7 C3 0.5856 0.9689 -0.5288 C.ar 1 UNK 0.0479 8 C4 -1.6104 -0.2466 -0.3494 C.ar 1 UNK 0.0479 9 C5 0.2503 1.9704 0.4037 C.ar 1 UNK 0.0341 10 C6 -2.1631 0.6344 0.6013 C.ar 1 UNK 0.0341 11 C7 1.7543 1.1722 -1.2949 C.ar 1 UNK -0.0393 12 C8 -2.4885 -1.1763 -0.9480 C.ar 1 UNK -0.0393 13 C9 1.0687 3.1018 0.5706 C.ar 1 UNK -0.0462 14 C10 -3.5241 0.5589 0.9468 C.ar 1 UNK -0.0462 15 C11 3.2728 -2.9736 -0.0862 C.3 1 UNK -0.0433 16 C12 3.2312 -1.5668 1.8610 C.3 1 UNK -0.0433 17 C13 2.5615 2.3009 -1.1286 C.ar 1 UNK -0.0599 18 C14 -3.8415 -1.2438 -0.6046 C.ar 1 UNK -0.0599 19 C15 2.2199 3.2653 -0.1927 C.ar 1 UNK -0.0606 20 C16 -4.3592 -0.3774 0.3460 C.ar 1 UNK -0.0606 21 H 2.5423 -1.0787 0.0117 H 1 UNK 0.2028 22 H1 1.3449 -1.0943 -1.6892 H 1 UNK 0.0470 23 H2 -0.2538 -1.5854 -2.2258 H 1 UNK 0.0470 24 H3 0.8553 -3.3511 -0.9549 H 1 UNK 0.0332 25 H4 -0.6166 -2.7379 -0.1516 H 1 UNK 0.0332 26 H5 0.6876 -1.5220 1.4180 H 1 UNK 0.0815 27 H6 1.1849 -3.2160 1.4139 H 1 UNK 0.0815 28 H7 2.0204 0.4660 -1.9988 H 1 UNK 0.0636 29 H8 -2.1201 -1.8255 -1.6606 H 1 UNK 0.0636 30 H9 0.8123 3.8188 1.2672 H 1 UNK 0.0629 31 H10 -3.9076 1.2053 1.6540 H 1 UNK 0.0629 32 H11 3.2920 -3.8494 0.5282 H 1 UNK 0.0777 33 H12 4.2749 -2.6562 -0.2863 H 1 UNK 0.0777 34 H13 2.7782 -3.1958 -1.0086 H 1 UNK 0.0777 35 H14 3.2500 -2.4249 2.4999 H 1 UNK 0.0777 36 H15 2.7065 -0.7713 2.3475 H 1 UNK 0.0777 37 H16 4.2334 -1.2567 1.6506 H 1 UNK 0.0777 38 H17 3.4116 2.4166 -1.7022 H 1 UNK 0.0618 39 H18 -4.4551 -1.9384 -1.0585 H 1 UNK 0.0618 40 H19 2.8154 4.0982 -0.0634 H 1 UNK 0.0618 41 H20 -5.3567 -0.4268 0.6059 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 4 1 4 2 7 1 5 2 8 1 6 3 6 1 7 3 15 1 8 3 16 1 9 4 5 1 10 5 6 1 11 7 9 ar 12 7 11 ar 13 8 10 ar 14 8 12 ar 15 9 13 ar 16 10 14 ar 17 11 17 ar 18 12 18 ar 19 13 19 ar 20 14 20 ar 21 17 19 ar 22 18 20 ar 23 3 21 1 24 4 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 @MOLECULE FDBD00298 61 65 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5041 -2.1484 -0.7260 S.3 1 UNK -0.0844 2 O 4.7095 0.4473 0.2941 O.3 1 UNK -0.4575 3 O1 6.8802 0.4827 -0.4462 O.2 1 UNK -0.2508 4 O2 -5.5087 1.3451 -1.7675 O.2 1 UNK -0.2927 5 O3 -2.7689 -3.8329 0.8805 O.2 1 UNK -0.2855 6 C 2.2245 0.5711 0.3870 C.3 1 UNK 0.0109 7 C1 1.1733 -0.5575 0.2970 C.3 1 UNK -0.0277 8 C2 -0.2027 -0.1527 0.8564 C.3 1 UNK -0.0214 9 C3 3.4877 -0.1828 -0.1228 C.3 1 UNK 0.1196 10 C4 -0.7349 1.1240 0.0990 C.3 1 UNK -0.0278 11 C5 1.7119 1.7458 -0.4599 C.3 1 UNK -0.0434 12 C6 1.8810 -1.7471 0.9422 C.3 1 UNK -0.0457 13 C7 -2.1164 1.6124 0.6813 C.3 1 UNK -0.0071 14 C8 0.3377 2.2435 0.0186 C.3 1 UNK -0.0485 15 C9 3.3597 -1.5792 0.5521 C.3 1 UNK -0.0120 16 C10 -1.2474 -1.3059 0.8923 C.3 1 UNK 0.0195 17 C11 2.4877 1.0778 1.8352 C.3 1 UNK -0.0557 18 C12 3.6676 -0.3017 -1.6328 C.3 1 UNK -0.0022 19 C13 -3.0606 0.4053 0.6362 C.2 1 UNK -0.0590 20 C14 -2.6061 -0.8061 1.4189 C.3 1 UNK -0.0182 21 C15 -2.7312 2.8029 -0.1115 C.3 1 UNK -0.0366 22 C16 -1.9789 2.1244 2.1393 C.3 1 UNK -0.0556 23 C17 5.1506 -0.5746 -1.7713 C.3 1 UNK 0.0486 24 C18 5.7087 0.1749 -0.5998 C.2 1 UNK 0.3077 25 C19 -3.3783 2.3907 -1.4207 C.3 1 UNK 0.0107 26 C20 -4.1571 0.3237 -0.1363 C.2 1 UNK -0.0194 27 C21 -4.4537 1.3734 -1.1386 C.2 1 UNK 0.1561 28 C22 -2.6975 -3.3438 -0.2403 C.2 1 UNK 0.1866 29 C23 -3.6334 -3.7123 -1.3562 C.3 1 UNK 0.0044 30 H 0.8780 -0.8108 -0.6998 H 1 UNK 0.0310 31 H1 -0.0582 0.0915 1.8881 H 1 UNK 0.0317 32 H2 -0.9284 0.8428 -0.9151 H 1 UNK 0.0312 33 H3 1.6288 1.4274 -1.4781 H 1 UNK 0.0272 34 H4 2.4082 2.5524 -0.3626 H 1 UNK 0.0272 35 H5 1.4927 -2.6689 0.5621 H 1 UNK 0.0269 36 H6 1.7424 -1.7745 2.0028 H 1 UNK 0.0269 37 H7 0.4533 2.6719 0.9923 H 1 UNK 0.0268 38 H8 -0.0061 2.9565 -0.7013 H 1 UNK 0.0268 39 H9 3.9787 -1.6258 1.4236 H 1 UNK 0.0304 40 H10 3.6738 -2.3578 -0.1112 H 1 UNK 0.0304 41 H11 -0.8300 -2.0309 1.5594 H 1 UNK 0.0422 42 H12 2.8457 0.2685 2.4367 H 1 UNK 0.0236 43 H13 1.5776 1.4563 2.2516 H 1 UNK 0.0236 44 H14 3.2208 1.8569 1.8128 H 1 UNK 0.0236 45 H15 3.3949 0.6075 -2.1266 H 1 UNK 0.0309 46 H16 3.0537 -1.0582 -2.0751 H 1 UNK 0.0309 47 H17 -2.5090 -0.5428 2.4514 H 1 UNK 0.0321 48 H18 -3.3307 -1.5852 1.3051 H 1 UNK 0.0321 49 H19 -1.9527 3.5051 -0.3252 H 1 UNK 0.0278 50 H20 -3.5014 3.2234 0.5007 H 1 UNK 0.0278 51 H21 -1.5588 1.3529 2.7501 H 1 UNK 0.0238 52 H22 -2.9441 2.3917 2.5160 H 1 UNK 0.0238 53 H23 -1.3390 2.9818 2.1574 H 1 UNK 0.0238 54 H24 5.5325 -0.1940 -2.6955 H 1 UNK 0.0379 55 H25 5.4016 -1.6147 -1.7808 H 1 UNK 0.0379 56 H26 -2.6402 1.9626 -2.0663 H 1 UNK 0.0345 57 H27 -3.8076 3.2474 -1.8968 H 1 UNK 0.0345 58 H28 -4.7986 -0.4777 -0.0303 H 1 UNK 0.0652 59 H29 -3.3765 -3.1582 -2.2348 H 1 UNK 0.0315 60 H30 -4.6382 -3.4813 -1.0699 H 1 UNK 0.0315 61 H31 -3.5521 -4.7598 -1.5587 H 1 UNK 0.0315 @BOND 1 1 16 1 2 1 28 1 3 2 9 1 4 2 24 1 5 3 24 2 6 4 27 2 7 5 28 2 8 6 7 1 9 6 9 1 10 6 11 1 11 6 17 1 12 7 8 1 13 7 12 1 14 8 10 1 15 8 16 1 16 9 15 1 17 9 18 1 18 10 13 1 19 10 14 1 20 11 14 1 21 12 15 1 22 13 19 1 23 13 21 1 24 13 22 1 25 16 20 1 26 18 23 1 27 19 20 1 28 19 26 2 29 21 25 1 30 23 24 1 31 25 27 1 32 26 27 1 33 28 29 1 34 7 30 1 35 8 31 1 36 10 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 14 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 20 47 1 52 20 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 25 56 1 61 25 57 1 62 26 58 1 63 29 59 1 64 29 60 1 65 29 61 1 @MOLECULE FDBD00299 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2042 -2.1333 0.9271 O.3 1 UNK -0.4674 2 O1 -0.1037 -2.7833 -1.2609 O.2 1 UNK -0.2499 3 N -1.3120 1.6427 -0.3159 N.4 1 UNK 0.2300 4 C -1.2425 0.2183 0.0339 C.3 1 UNK -0.0053 5 C1 -2.5386 -0.5031 -0.3606 C.3 1 UNK -0.0084 6 C2 -0.0430 -0.4113 -0.6720 C.3 1 UNK 0.1238 7 C3 -3.7572 0.1638 0.2717 C.3 1 UNK -0.0431 8 C4 -3.7666 1.6585 -0.0300 C.3 1 UNK -0.0124 9 C5 -2.4360 2.3066 0.3450 C.3 1 UNK -0.0334 10 C6 1.2688 0.2663 -0.3052 C.ar 1 UNK -0.0284 11 C7 0.0026 -1.9122 -0.4071 C.2 1 UNK 0.3198 12 C8 1.4350 0.7493 0.9768 C.ar 1 UNK -0.0576 13 C9 2.2536 0.3781 -1.2657 C.ar 1 UNK -0.0576 14 C10 2.6376 1.3708 1.3130 C.ar 1 UNK -0.0615 15 C11 3.4563 0.9995 -0.9295 C.ar 1 UNK -0.0615 16 C12 3.6483 1.4958 0.3598 C.ar 1 UNK -0.0617 17 C13 0.2932 -3.5068 1.3197 C.3 1 UNK 0.0817 18 H -1.4236 1.7302 -1.3260 H 1 UNK 0.2016 19 H1 -0.4499 2.0897 -0.0040 H 1 UNK 0.2016 20 H2 -1.1247 0.1211 1.0929 H 1 UNK 0.0862 21 H3 -2.4865 -1.5195 -0.0302 H 1 UNK 0.0320 22 H4 -2.6414 -0.4565 -1.4246 H 1 UNK 0.0320 23 H5 -0.1712 -0.2593 -1.7234 H 1 UNK 0.0519 24 H6 -3.7273 0.0189 1.3314 H 1 UNK 0.0269 25 H7 -4.6427 -0.2766 -0.1367 H 1 UNK 0.0269 26 H8 -4.5510 2.1226 0.5306 H 1 UNK 0.0317 27 H9 -3.9236 1.7909 -1.0801 H 1 UNK 0.0317 28 H10 -2.4547 3.3350 0.0502 H 1 UNK 0.0814 29 H11 -2.3046 2.2164 1.4031 H 1 UNK 0.0814 30 H12 0.6817 0.6522 1.6755 H 1 UNK 0.0621 31 H13 2.1026 0.0080 -2.2171 H 1 UNK 0.0621 32 H14 2.7796 1.7381 2.2669 H 1 UNK 0.0618 33 H15 4.2041 1.0920 -1.6347 H 1 UNK 0.0618 34 H16 4.5381 1.9555 0.6085 H 1 UNK 0.0618 35 H17 0.4503 -3.5662 2.3764 H 1 UNK 0.0661 36 H18 1.1120 -3.9709 0.8108 H 1 UNK 0.0661 37 H19 -0.6162 -4.0101 1.0654 H 1 UNK 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 4 5 1 7 4 6 1 8 5 7 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 9 1 13 10 12 ar 14 10 13 ar 15 12 14 ar 16 13 15 ar 17 14 16 ar 18 15 16 ar 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 @MOLECULE FDBD00300 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8874 -0.1709 -0.7491 O.3 1 UNK -0.4856 2 O1 -1.6689 -0.9312 -1.5925 O.3 1 UNK -0.3850 3 O2 -3.8435 -0.3665 0.1091 O.3 1 UNK -0.4478 4 O3 2.8936 -1.9851 -0.1072 O.3 1 UNK -0.4915 5 O4 -5.2135 1.4180 0.5973 O.2 1 UNK -0.2267 6 N -6.0376 -0.7256 0.4841 N.am 1 UNK -0.2950 7 C -1.4728 -0.2816 -0.3344 C.3 1 UNK 0.1231 8 C1 -0.2561 0.6260 -0.4585 C.3 1 UNK 0.1188 9 C2 -2.7284 0.5128 0.0066 C.3 1 UNK 0.1231 10 C3 2.0908 0.2598 -0.3338 C.ar 1 UNK 0.1620 11 C4 3.1138 -0.6447 -0.0064 C.ar 1 UNK 0.1615 12 C5 2.3452 1.6358 -0.2198 C.ar 1 UNK -0.0163 13 C6 4.3586 -0.1848 0.4236 C.ar 1 UNK -0.0163 14 C7 3.5899 2.0956 0.2102 C.ar 1 UNK -0.0581 15 C8 4.5965 1.1854 0.5319 C.ar 1 UNK -0.0581 16 C9 -5.0425 0.2176 0.4127 C.2 1 UNK 0.3977 17 C10 2.3874 -2.6604 1.0263 C.3 1 UNK 0.0790 18 H -0.8755 -1.4406 -1.8205 H 1 UNK 0.2101 19 H1 -5.8290 -1.6743 0.3241 H 1 UNK 0.1482 20 H2 -6.9598 -0.4532 0.6953 H 1 UNK 0.1482 21 H3 -1.3004 -0.9871 0.4513 H 1 UNK 0.0662 22 H4 -0.4129 1.3305 -1.2485 H 1 UNK 0.0724 23 H5 -0.1046 1.1558 0.4587 H 1 UNK 0.0724 24 H6 -2.5870 1.0171 0.9396 H 1 UNK 0.0725 25 H7 -2.9137 1.2290 -0.7664 H 1 UNK 0.0725 26 H8 1.6040 2.3137 -0.4565 H 1 UNK 0.0655 27 H9 5.1035 -0.8583 0.6616 H 1 UNK 0.0655 28 H10 3.7660 3.1093 0.2903 H 1 UNK 0.0619 29 H11 5.5174 1.5256 0.8501 H 1 UNK 0.0619 30 H12 2.2668 -3.6989 0.7984 H 1 UNK 0.0660 31 H13 1.4404 -2.2424 1.2971 H 1 UNK 0.0660 32 H14 3.0717 -2.5513 1.8416 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 10 1 3 2 7 1 4 3 9 1 5 3 16 1 6 4 11 1 7 4 17 1 8 5 16 2 9 6 16 am 10 7 8 1 11 7 9 1 12 10 11 ar 13 10 12 ar 14 11 13 ar 15 12 14 ar 16 13 15 ar 17 14 15 ar 18 2 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 15 29 1 30 17 30 1 31 17 31 1 32 17 32 1 @MOLECULE FDBD00301 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.0401 0.8040 0.1279 O.3 1 UNK -0.4605 2 C 0.1120 0.1233 0.1593 C.2 1 UNK 0.3171 3 C1 1.3364 0.9650 -0.0719 C.3 1 UNK 0.1044 4 O1 0.1870 -1.0794 0.3624 O.2 1 UNK -0.2501 5 C2 1.3142 1.5536 -1.4960 C.3 1 UNK 0.0612 6 O2 2.3876 2.4860 -1.6495 O.3 1 UNK -0.3939 7 C3 2.6258 0.1808 0.1625 C.ar 1 UNK -0.0315 8 C4 3.0144 -0.8262 -0.7257 C.ar 1 UNK -0.0577 9 C5 3.4202 0.4759 1.2733 C.ar 1 UNK -0.0577 10 C6 4.6010 -0.2366 1.4975 C.ar 1 UNK -0.0615 11 C7 4.9881 -1.2444 0.6104 C.ar 1 UNK -0.0617 12 C8 4.1948 -1.5391 -0.5015 C.ar 1 UNK -0.0615 13 C9 -3.7769 -1.6517 -0.8485 C.3 1 UNK -0.0173 14 C10 -2.3867 -0.9770 -0.8960 C.3 1 UNK 0.0277 15 C11 -3.9673 -2.3090 0.5334 C.3 1 UNK -0.0045 16 C12 -4.6023 -1.2046 1.4033 C.3 1 UNK -0.0045 17 C13 -4.7296 0.0075 0.4584 C.3 1 UNK -0.0173 18 C14 -3.4345 0.8481 0.5420 C.3 1 UNK 0.0277 19 C15 -2.1881 -0.0367 0.3167 C.3 1 UNK 0.1133 20 N -4.8167 -0.6105 -0.8746 N.4 1 UNK 0.2376 21 C16 -4.6917 0.3411 -1.9916 C.3 1 UNK -0.0426 22 H 1.3184 1.7633 0.6404 H 1 UNK 0.0485 23 H1 0.3826 2.0538 -1.6595 H 1 UNK 0.0568 24 H2 1.4275 0.7628 -2.2078 H 1 UNK 0.0568 25 H3 2.2869 3.2039 -1.0050 H 1 UNK 0.2094 26 H4 2.4291 -1.0432 -1.5475 H 1 UNK 0.0621 27 H5 3.1347 1.2204 1.9284 H 1 UNK 0.0621 28 H6 5.1873 -0.0185 2.3183 H 1 UNK 0.0618 29 H7 5.8599 -1.7711 0.7764 H 1 UNK 0.0618 30 H8 4.4808 -2.2832 -1.1569 H 1 UNK 0.0618 31 H9 -3.8435 -2.3417 -1.6636 H 1 UNK 0.0852 32 H10 -2.3042 -0.4076 -1.7981 H 1 UNK 0.0356 33 H11 -1.6357 -1.7385 -0.8650 H 1 UNK 0.0356 34 H12 -3.0259 -2.6154 0.9392 H 1 UNK 0.0322 35 H13 -4.5752 -3.1882 0.4851 H 1 UNK 0.0322 36 H14 -3.9724 -0.9703 2.2359 H 1 UNK 0.0322 37 H15 -5.5452 -1.5016 1.8127 H 1 UNK 0.0322 38 H16 -5.5579 0.6446 0.6882 H 1 UNK 0.0852 39 H17 -3.3725 1.3010 1.5095 H 1 UNK 0.0356 40 H18 -3.4638 1.5983 -0.2204 H 1 UNK 0.0356 41 H19 -2.0367 -0.6532 1.1781 H 1 UNK 0.0738 42 H20 -5.7419 -1.0005 -1.0540 H 1 UNK 0.2036 43 H21 -3.7459 0.8379 -1.9327 H 1 UNK 0.0778 44 H22 -5.4785 1.0640 -1.9340 H 1 UNK 0.0778 45 H23 -4.7599 -0.1872 -2.9196 H 1 UNK 0.0778 @BOND 1 1 2 1 2 2 4 2 3 2 3 1 4 3 5 1 5 3 7 1 6 5 6 1 7 7 9 ar 8 7 8 ar 9 8 12 ar 10 9 10 ar 11 10 11 ar 12 12 11 ar 13 13 14 1 14 20 13 1 15 13 15 1 16 16 15 1 17 17 16 1 18 17 20 1 19 18 17 1 20 19 18 1 21 19 1 1 22 19 14 1 23 20 21 1 24 3 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 8 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @MOLECULE FDBD00302 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3553 -1.9444 -1.4582 O.2 1 UNK -0.2750 2 N -1.8657 0.5312 0.2029 N.4 1 UNK -0.1459 3 N1 -0.4996 2.2015 -0.3847 N.4 1 UNK -0.2962 4 N2 0.1982 -3.6172 0.0469 N.am 1 UNK -0.3071 5 C -0.5870 0.0650 0.3721 C.3 1 UNK 0.2240 6 C1 0.2307 1.1077 0.0050 C.3 1 UNK 0.1197 7 C2 -1.7599 1.8388 -0.2599 C.3 1 UNK 0.2890 8 C3 -0.2761 -1.2962 0.8546 C.3 1 UNK 0.1115 9 C4 1.6614 1.0782 0.0175 C.3 1 UNK 0.0046 10 C5 -3.0792 -0.1132 0.4274 C.3 1 UNK 0.1820 11 C6 -4.2303 0.5443 0.1910 C.3 1 UNK 0.0138 12 C7 -2.9766 2.5357 -0.5105 C.3 1 UNK 0.0297 13 C8 -0.1508 -2.3047 -0.2956 C.2 1 UNK 0.2253 14 C9 -4.1557 1.9207 -0.2964 C.3 1 UNK -0.0454 15 C10 2.3652 0.6615 -1.1154 C.3 1 UNK -0.0522 16 C11 2.3619 1.4660 1.1627 C.3 1 UNK -0.0522 17 C12 -5.5857 -0.0511 0.3980 C.3 1 UNK -0.0341 18 C13 4.4554 1.0202 0.0420 C.3 1 UNK -0.0504 19 C14 3.7598 0.6324 -1.1032 C.3 1 UNK -0.0582 20 C15 3.7564 1.4371 1.1748 C.3 1 UNK -0.0582 21 C16 0.3496 -4.6739 -0.9509 C.3 1 UNK 0.0028 22 C17 0.4369 -4.0288 1.4251 C.3 1 UNK 0.0028 23 C18 5.9463 0.9893 0.0551 C.3 1 UNK -0.0397 24 H -0.1556 3.0713 -0.6919 H 1 UNK 0.1717 25 H1 -1.0588 -1.6166 1.5100 H 1 UNK 0.0468 26 H2 0.6653 -1.2578 1.3617 H 1 UNK 0.0468 27 H3 -3.0964 -1.0859 0.7718 H 1 UNK 0.1384 28 H4 -2.9548 3.5083 -0.8549 H 1 UNK 0.0701 29 H5 -5.0308 2.4354 -0.4816 H 1 UNK 0.0625 30 H6 1.8519 0.3745 -1.9634 H 1 UNK 0.0624 31 H7 1.8462 1.7746 2.0017 H 1 UNK 0.0624 32 H8 -5.4837 -1.0550 0.7539 H 1 UNK 0.0279 33 H9 -6.1194 -0.0540 -0.5294 H 1 UNK 0.0279 34 H10 -6.1242 0.5295 1.1176 H 1 UNK 0.0279 35 H11 4.2769 0.3240 -1.9414 H 1 UNK 0.0620 36 H12 4.2711 1.7242 2.0220 H 1 UNK 0.0620 37 H13 0.1552 -4.2754 -1.9247 H 1 UNK 0.0428 38 H14 -0.3433 -5.4624 -0.7433 H 1 UNK 0.0428 39 H15 1.3478 -5.0577 -0.9153 H 1 UNK 0.0428 40 H16 0.3025 -3.1903 2.0761 H 1 UNK 0.0428 41 H17 1.4372 -4.3967 1.5193 H 1 UNK 0.0428 42 H18 -0.2538 -4.8014 1.6913 H 1 UNK 0.0428 43 H19 6.3043 0.6458 -0.8929 H 1 UNK 0.0278 44 H20 6.2826 0.3264 0.8248 H 1 UNK 0.0278 45 H21 6.3218 1.9735 0.2428 H 1 UNK 0.0278 @BOND 1 1 13 2 2 2 5 1 3 2 7 1 4 2 10 1 5 3 6 1 6 3 7 1 7 4 13 am 8 4 21 1 9 4 22 1 10 5 6 1 11 5 8 1 12 6 9 1 13 7 12 1 14 8 13 1 15 9 15 1 16 9 16 1 17 10 11 1 18 11 14 1 19 11 17 1 20 12 14 1 21 15 19 1 22 16 20 1 23 18 19 1 24 18 20 1 25 18 23 1 26 3 24 1 27 8 25 1 28 8 26 1 29 10 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE FDBD00303 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6199 1.5080 -0.0625 O.3 1 UNK -0.4644 2 O1 1.5277 -2.2130 0.0950 O.3 1 UNK -0.4644 3 O2 5.2684 1.0234 -1.6069 O.2 1 UNK -0.2512 4 O3 1.3900 -4.2366 1.2007 O.2 1 UNK -0.2512 5 N -1.5083 1.2507 0.9952 N.ar 1 UNK -0.1643 6 N1 -2.9882 2.8415 0.5659 N.ar 1 UNK -0.3005 7 N2 -2.5449 -0.6281 -0.1367 N.ar 1 UNK -0.1512 8 N3 -4.6446 0.0376 -1.1877 N.ar 1 UNK -0.2207 9 N4 -3.8491 -2.1611 -1.3302 N.pl3 1 UNK -0.3273 10 C 2.1619 -0.0710 1.0622 C.3 1 UNK 0.0333 11 C1 0.8945 0.6695 0.5711 C.3 1 UNK 0.0161 12 C2 -0.3066 0.6147 1.5228 C.3 1 UNK 0.1545 13 C3 3.3071 0.1254 0.0534 C.3 1 UNK 0.0985 14 C4 1.9265 -1.5697 1.2975 C.3 1 UNK 0.0985 15 C5 -2.4772 0.6519 0.2585 C.ar 1 UNK 0.3343 16 C6 -1.8472 2.5583 1.1588 C.ar 1 UNK 0.2476 17 C7 -3.3930 1.6591 -0.0008 C.ar 1 UNK 0.1553 18 C8 -4.5106 1.3142 -0.7543 C.ar 1 UNK 0.0628 19 C9 4.6273 1.8187 -0.9333 C.2 1 UNK 0.3040 20 C10 1.2898 -3.5568 0.1884 C.2 1 UNK 0.3040 21 C11 -3.6678 -0.8412 -0.8570 C.ar 1 UNK 0.2181 22 C12 4.8449 3.3015 -0.9522 C.3 1 UNK 0.0332 23 C13 0.8796 -4.0969 -1.1481 C.3 1 UNK 0.0332 24 H -3.4496 3.7107 0.5358 H 1 UNK 0.1712 25 H1 -3.1786 -2.8530 -1.1278 H 1 UNK 0.1452 26 H2 -4.6458 -2.3883 -1.8621 H 1 UNK 0.1452 27 H3 2.4247 0.3559 2.0075 H 1 UNK 0.0369 28 H4 0.5980 0.2351 -0.3607 H 1 UNK 0.0331 29 H5 1.1655 1.7019 0.4958 H 1 UNK 0.0331 30 H6 -0.5298 -0.4121 1.7247 H 1 UNK 0.1032 31 H7 -0.0300 1.1559 2.4034 H 1 UNK 0.1032 32 H8 4.1719 -0.4067 0.3908 H 1 UNK 0.0701 33 H9 3.0021 -0.2475 -0.9020 H 1 UNK 0.0701 34 H10 2.8328 -2.0160 1.6501 H 1 UNK 0.0701 35 H11 1.1479 -1.6848 2.0224 H 1 UNK 0.0701 36 H12 -1.2802 3.2432 1.6827 H 1 UNK 0.1599 37 H13 -5.2277 2.0212 -0.9800 H 1 UNK 0.0854 38 H14 4.1597 3.7712 -0.2778 H 1 UNK 0.0342 39 H15 4.6822 3.6733 -1.9423 H 1 UNK 0.0342 40 H16 5.8481 3.5186 -0.6500 H 1 UNK 0.0342 41 H17 0.8689 -3.3031 -1.8655 H 1 UNK 0.0342 42 H18 -0.0984 -4.5248 -1.0750 H 1 UNK 0.0342 43 H19 1.5754 -4.8484 -1.4580 H 1 UNK 0.0342 @BOND 1 1 13 1 2 1 19 1 3 2 14 1 4 2 20 1 5 3 19 2 6 4 20 2 7 5 12 1 8 5 15 ar 9 5 16 ar 10 6 16 ar 11 6 17 ar 12 7 15 ar 13 7 21 ar 14 8 18 ar 15 8 21 ar 16 9 21 1 17 10 11 1 18 10 13 1 19 10 14 1 20 11 12 1 21 15 17 ar 22 17 18 ar 23 19 22 1 24 20 23 1 25 6 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 16 36 1 38 18 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 @MOLECULE FDBD00304 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6672 1.5652 0.5685 N.4 1 UNK 0.2381 2 N1 2.0212 2.2611 -0.2203 N.ar 1 UNK -0.2550 3 C -4.0433 1.1982 0.9016 C.3 1 UNK -0.0314 4 C1 -2.5669 1.3875 -0.8799 C.3 1 UNK -0.0314 5 C2 -4.8481 1.8471 -0.2147 C.3 1 UNK -0.0077 6 C3 -3.8789 1.9683 -1.3866 C.3 1 UNK -0.0077 7 C4 -1.6887 0.7695 1.2950 C.3 1 UNK -0.0121 8 C5 -0.2845 1.1693 0.9320 C.2 1 UNK -0.0297 9 C6 0.6975 0.3911 0.4247 C.2 1 UNK 0.0085 10 C7 0.3850 -1.0419 0.1835 C.ar 1 UNK -0.0160 11 C8 2.0280 0.9654 0.1241 C.ar 1 UNK 0.0714 12 C9 0.6138 -1.9522 1.1940 C.ar 1 UNK -0.0537 13 C10 -0.1236 -1.4149 -1.0431 C.ar 1 UNK -0.0537 14 C11 3.1366 0.1605 0.2135 C.ar 1 UNK -0.0357 15 C12 -0.1948 -3.7007 -0.2641 C.ar 1 UNK -0.0504 16 C13 0.3206 -3.2969 0.9676 C.ar 1 UNK -0.0583 17 C14 -0.4168 -2.7596 -1.2694 C.ar 1 UNK -0.0583 18 C15 4.3644 0.7436 -0.0797 C.ar 1 UNK -0.0583 19 C16 -0.5090 -5.1385 -0.5055 C.3 1 UNK -0.0397 20 C17 3.2326 2.7932 -0.4981 C.ar 1 UNK 0.0283 21 C18 4.4219 2.0846 -0.4430 C.ar 1 UNK -0.0436 22 H -2.4584 2.5250 0.8435 H 1 UNK 0.2037 23 H1 -4.3254 1.5891 1.8569 H 1 UNK 0.0814 24 H2 -4.1935 0.1411 0.9712 H 1 UNK 0.0814 25 H3 -2.4804 0.3521 -1.1354 H 1 UNK 0.0814 26 H4 -1.7050 1.8586 -1.3042 H 1 UNK 0.0814 27 H5 -5.1961 2.8132 0.0861 H 1 UNK 0.0319 28 H6 -5.7145 1.2731 -0.4694 H 1 UNK 0.0319 29 H7 -4.2357 1.4117 -2.2279 H 1 UNK 0.0319 30 H8 -3.7689 2.9817 -1.7118 H 1 UNK 0.0319 31 H9 -1.8308 -0.2633 1.0543 H 1 UNK 0.0861 32 H10 -1.8280 0.9354 2.3429 H 1 UNK 0.0861 33 H11 -0.0410 2.1597 1.0897 H 1 UNK 0.0632 34 H12 0.9953 -1.6438 2.1019 H 1 UNK 0.0624 35 H13 -0.2844 -0.7112 -1.7807 H 1 UNK 0.0624 36 H14 3.0621 -0.8321 0.4859 H 1 UNK 0.0639 37 H15 0.4850 -3.9932 1.7114 H 1 UNK 0.0620 38 H16 -0.7980 -3.0583 -2.1807 H 1 UNK 0.0620 39 H17 5.2295 0.1834 -0.0279 H 1 UNK 0.0619 40 H18 -0.2759 -5.7065 0.3708 H 1 UNK 0.0278 41 H19 0.0730 -5.4975 -1.3285 H 1 UNK 0.0278 42 H20 -1.5495 -5.2431 -0.7320 H 1 UNK 0.0278 43 H21 3.2740 3.7885 -0.7678 H 1 UNK 0.0830 44 H22 5.3222 2.5378 -0.6646 H 1 UNK 0.0633 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 2 11 ar 5 2 20 ar 6 3 5 1 7 4 6 1 8 5 6 1 9 7 8 1 10 8 9 2 11 9 10 1 12 9 11 1 13 10 12 ar 14 10 13 ar 15 11 14 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 16 ar 20 15 17 ar 21 15 19 1 22 18 21 ar 23 20 21 ar 24 1 22 1 25 3 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 21 44 1 @MOLECULE FDBD00305 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1513 -1.2754 0.1582 O.3 1 UNK -0.3414 2 O1 0.3828 2.4014 0.7864 O.3 1 UNK -0.3871 3 O2 3.0963 2.2699 -0.1709 O.3 1 UNK -0.3865 4 O3 0.6777 -1.1423 -1.6898 O.3 1 UNK -0.3654 5 O4 4.8092 -1.6487 -0.3418 O.3 1 UNK -0.3924 6 O5 -2.0580 -1.1403 1.6793 O.2 1 UNK -0.2508 7 O6 -4.9634 0.6576 -1.4029 O.2 1 UNK -0.1256 8 N -1.2565 0.1558 -0.0422 N.am 1 UNK -0.2876 9 N1 -3.5745 -0.2669 0.1601 N.am 1 UNK -0.1443 10 N2 -3.7795 0.5635 -1.0614 N.2 1 UNK 0.0524 11 C 0.9071 1.3201 0.0130 C.3 1 UNK 0.1065 12 C1 0.1281 0.0479 0.3570 C.3 1 UNK 0.1036 13 C2 2.3910 1.1471 0.3522 C.3 1 UNK 0.1112 14 C3 2.9488 -0.1539 -0.2368 C.3 1 UNK 0.1129 15 C4 0.7898 -1.1839 -0.2684 C.3 1 UNK 0.1777 16 C5 4.3736 -0.4314 0.2348 C.3 1 UNK 0.0730 17 C6 -2.2815 -0.4651 0.6694 C.2 1 UNK 0.3243 18 C7 -4.7422 -0.8554 0.8039 C.3 1 UNK 0.0309 19 H -0.5574 2.5206 0.5798 H 1 UNK 0.2100 20 H1 2.7338 3.0853 0.2095 H 1 UNK 0.2100 21 H2 1.1007 -1.9277 -2.0706 H 1 UNK 0.2125 22 H3 5.7148 -1.8386 -0.0506 H 1 UNK 0.2095 23 H4 -1.4828 0.6842 -0.8415 H 1 UNK 0.1509 24 H5 0.8086 1.5187 -1.0338 H 1 UNK 0.0640 25 H6 0.1484 -0.0708 1.4202 H 1 UNK 0.0575 26 H7 2.5111 1.0902 1.4139 H 1 UNK 0.0646 27 H8 2.9349 -0.0261 -1.2990 H 1 UNK 0.0647 28 H9 0.2834 -2.0660 0.0639 H 1 UNK 0.0928 29 H10 5.0176 0.3652 -0.0745 H 1 UNK 0.0584 30 H11 4.3990 -0.5019 1.3022 H 1 UNK 0.0584 31 H12 -5.6234 -0.5842 0.2610 H 1 UNK 0.0450 32 H13 -4.8163 -0.4932 1.8080 H 1 UNK 0.0450 33 H14 -4.6441 -1.9208 0.8153 H 1 UNK 0.0450 @BOND 1 1 14 1 2 1 15 1 3 2 11 1 4 3 13 1 5 4 15 1 6 5 16 1 7 6 17 2 8 7 10 2 9 8 12 1 10 8 17 am 11 9 10 1 12 9 17 am 13 9 18 1 14 11 12 1 15 11 13 1 16 12 15 1 17 13 14 1 18 14 16 1 19 2 19 1 20 3 20 1 21 4 21 1 22 5 22 1 23 8 23 1 24 11 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 18 31 1 32 18 32 1 33 18 33 1 @MOLECULE FDBD00306 81 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3813 -14.9915 -0.1836 C.3 1 UNK 0.0001 2 C1 2.4230 -13.8566 -0.2595 C.3 1 UNK 0.0613 3 O 2.2622 -13.1184 -1.4730 O.3 1 UNK -0.3914 4 C2 2.1366 -16.2581 0.2697 C.3 1 UNK 0.0641 5 O1 1.5152 -16.8114 1.4323 O.3 1 UNK -0.3911 6 C3 3.7865 -14.5646 -0.2631 C.3 1 UNK -0.0029 7 C4 4.8835 -13.6624 0.3319 C.3 1 UNK -0.0290 8 C5 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0876 9 C6 6.7414 -13.8949 -1.3068 C.2 1 UNK -0.0879 10 C7 7.0389 -15.2897 -0.8347 C.3 1 UNK -0.0344 11 C8 8.4946 -15.6661 -1.1656 C.3 1 UNK -0.0445 12 C9 9.4498 -14.9457 -0.1946 C.3 1 UNK -0.0129 13 O2 11.1681 -14.9953 -1.8364 O.co2 1 UNK -0.5498 14 C10 10.8781 -15.1405 -0.6179 C.2 1 UNK 0.0418 15 O3 11.7172 -15.4480 0.2693 O.co2 1 UNK -0.5498 16 C11 3.5675 -15.8061 0.6125 C.3 1 UNK 0.0087 17 C12 4.5581 -16.8622 0.2250 C.2 1 UNK -0.0794 18 C13 5.4947 -17.2660 1.0861 C.2 1 UNK -0.0567 19 C14 7.9148 -17.7298 1.1730 C.3 1 UNK -0.0206 20 C15 9.0574 -18.6193 0.6472 C.3 1 UNK -0.0502 21 C16 10.4077 -18.0213 1.0802 C.3 1 UNK -0.0532 22 C17 11.5522 -18.8013 0.4078 C.3 1 UNK -0.0559 23 C18 12.9048 -18.2197 0.8585 C.3 1 UNK -0.0653 24 C19 6.5471 -18.2723 0.7137 C.3 1 UNK 0.0814 25 O4 6.5626 -18.4823 -0.7029 O.3 1 UNK -0.3848 26 C20 6.2485 -19.6049 1.4258 C.3 1 UNK -0.0324 27 O5 9.2342 -3.3291 -1.5525 O.3 1 UNK -0.3890 28 C21 10.3013 -4.2339 -1.2528 C.3 1 UNK 0.0939 29 C22 11.0692 -3.7587 -0.0041 C.3 1 UNK 0.0569 30 C23 11.7076 -2.3849 -0.2933 C.3 1 UNK 0.0939 31 O6 12.2786 -1.8326 0.8956 O.3 1 UNK -0.3890 32 N 10.1337 -3.6508 1.1265 N.4 1 UNK 0.2279 33 C24 12.1634 -4.7947 0.3230 C.3 1 UNK 0.0939 34 O7 12.7907 -4.4896 1.5724 O.3 1 UNK -0.3890 35 H 0.6179 -14.7444 0.5242 H 1 UNK 0.0315 36 H1 0.9090 -15.1440 -1.1315 H 1 UNK 0.0315 37 H2 2.3221 -13.1676 0.5529 H 1 UNK 0.0597 38 H3 2.3488 -13.7183 -2.2303 H 1 UNK 0.2098 39 H4 2.1310 -17.0072 -0.4943 H 1 UNK 0.0600 40 H5 1.5081 -16.1493 2.1412 H 1 UNK 0.2098 41 H6 4.1141 -14.8098 -1.2518 H 1 UNK 0.0335 42 H7 5.4714 -14.2251 1.0267 H 1 UNK 0.0311 43 H8 4.4320 -12.8350 0.8384 H 1 UNK 0.0311 44 H9 5.6062 -12.2028 -1.1382 H 1 UNK 0.0569 45 H10 7.3119 -13.4937 -2.0675 H 1 UNK 0.0569 46 H11 6.3775 -15.9758 -1.3213 H 1 UNK 0.0307 47 H12 6.8996 -15.3358 0.2252 H 1 UNK 0.0307 48 H13 8.7189 -15.3715 -2.1695 H 1 UNK 0.0272 49 H14 8.6189 -16.7242 -1.0658 H 1 UNK 0.0272 50 H15 9.3171 -15.3438 0.7897 H 1 UNK 0.0325 51 H16 9.2266 -13.8993 -0.2032 H 1 UNK 0.0325 52 H17 3.6929 -15.6178 1.6583 H 1 UNK 0.0372 53 H18 4.5156 -17.2814 -0.7171 H 1 UNK 0.0574 54 H19 5.4962 -16.8736 2.0406 H 1 UNK 0.0597 55 H20 8.0424 -16.7358 0.7980 H 1 UNK 0.0296 56 H21 7.9433 -17.7294 2.2426 H 1 UNK 0.0296 57 H22 9.0126 -18.6646 -0.4209 H 1 UNK 0.0266 58 H23 8.9572 -19.6061 1.0484 H 1 UNK 0.0266 59 H24 10.5045 -18.0914 2.1435 H 1 UNK 0.0265 60 H25 10.4543 -16.9938 0.7854 H 1 UNK 0.0265 61 H26 11.4645 -18.7174 -0.6553 H 1 UNK 0.0263 62 H27 11.4954 -19.8317 0.6905 H 1 UNK 0.0263 63 H28 12.9619 -17.1893 0.5760 H 1 UNK 0.0230 64 H29 13.6998 -18.7622 0.3911 H 1 UNK 0.0230 65 H30 12.9926 -18.3034 1.9216 H 1 UNK 0.0230 66 H31 6.7506 -17.6434 -1.1521 H 1 UNK 0.2106 67 H32 6.2367 -19.4489 2.4843 H 1 UNK 0.0260 68 H33 7.0063 -20.3188 1.1789 H 1 UNK 0.0260 69 H34 5.2950 -19.9728 1.1089 H 1 UNK 0.0260 70 H35 8.7591 -3.6388 -2.3394 H 1 UNK 0.2097 71 H36 10.9724 -4.2766 -2.0851 H 1 UNK 0.0618 72 H37 9.8924 -5.2041 -1.0622 H 1 UNK 0.0618 73 H38 10.9562 -1.7194 -0.6640 H 1 UNK 0.0618 74 H39 12.4824 -2.5118 -1.0202 H 1 UNK 0.0618 75 H40 11.5843 -1.7131 1.5624 H 1 UNK 0.2097 76 H41 9.7164 -4.5631 1.3108 H 1 UNK 0.2002 77 H42 9.3993 -2.9810 0.8974 H 1 UNK 0.2002 78 H43 10.6369 -3.3335 1.9551 H 1 UNK 0.2002 79 H44 12.9007 -4.7837 -0.4523 H 1 UNK 0.0618 80 H45 11.7118 -5.7623 0.3917 H 1 UNK 0.0618 81 H46 13.2038 -3.6135 1.5213 H 1 UNK 0.2097 @BOND 1 4 1 1 2 2 1 1 3 2 3 1 4 6 2 1 5 4 5 1 6 16 4 1 7 6 7 1 8 7 8 1 9 8 9 2 10 9 10 1 11 10 11 1 12 11 12 1 13 12 14 1 14 14 13 ar 15 14 15 ar 16 16 6 1 17 17 16 1 18 18 17 2 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 24 18 1 24 24 19 1 25 24 25 1 26 24 26 1 27 28 27 1 28 28 29 1 29 29 32 1 30 29 33 1 31 29 30 1 32 30 31 1 33 33 34 1 34 1 35 1 35 1 36 1 36 2 37 1 37 3 38 1 38 4 39 1 39 5 40 1 40 6 41 1 41 7 42 1 42 7 43 1 43 8 44 1 44 9 45 1 45 10 46 1 46 10 47 1 47 11 48 1 48 11 49 1 49 12 50 1 50 12 51 1 51 16 52 1 52 17 53 1 53 18 54 1 54 19 55 1 55 19 56 1 56 20 57 1 57 20 58 1 58 21 59 1 59 21 60 1 60 22 61 1 61 22 62 1 62 23 63 1 63 23 64 1 64 23 65 1 65 25 66 1 66 26 67 1 67 26 68 1 68 26 69 1 69 27 70 1 70 28 71 1 71 28 72 1 72 30 73 1 73 30 74 1 74 31 75 1 75 32 76 1 76 32 77 1 77 32 78 1 78 33 79 1 79 33 80 1 80 34 81 1 @MOLECULE FDBD00307 77 81 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.6168 -0.5487 1.4877 S.3 1 UNK -0.1311 2 S1 5.9651 -0.4751 -0.5542 S.3 1 UNK -0.0287 3 O 1.0621 3.5742 -0.5877 O.2 1 UNK -0.2731 4 O1 4.6782 3.7128 0.4549 O.co2 1 UNK -0.5433 5 O2 -2.4491 0.7188 1.7546 O.2 1 UNK -0.2738 6 O3 4.2484 2.6540 -1.5261 O.co2 1 UNK -0.5433 7 O4 -4.2244 1.5648 -1.7330 O.2 1 UNK -0.2748 8 O5 -1.1453 -5.8311 0.3846 O.3 1 UNK -0.3918 9 O6 -6.1140 -0.1399 1.4937 O.2 1 UNK -0.2962 10 N 2.1408 1.9404 0.7268 N.am 1 UNK -0.2533 11 N1 -0.7273 0.9717 0.2207 N.am 1 UNK -0.3002 12 N2 -4.0471 -0.2531 -0.2839 N.am 1 UNK -0.3030 13 N3 8.4524 -1.2348 -1.3563 N.ar 1 UNK -0.0403 14 N4 8.4513 -0.1353 0.5130 N.ar 1 UNK -0.1918 15 N5 9.7390 -1.1658 -0.9872 N.ar 1 UNK 0.1373 16 N6 -8.3607 1.1626 -1.5608 N.4 1 UNK 0.2301 17 N7 9.7323 -0.4918 0.1563 N.ar 1 UNK -0.0027 18 C 1.3631 1.2252 1.7223 C.3 1 UNK 0.1041 19 C1 0.1157 1.8355 1.0467 C.3 1 UNK 0.1284 20 C2 1.1295 2.6831 0.2264 C.2 1 UNK 0.2438 21 C3 3.4719 1.7553 0.5329 C.2 1 UNK 0.0607 22 C4 4.1196 0.6841 1.0499 C.2 1 UNK -0.0262 23 C5 3.4128 -0.4456 1.7956 C.3 1 UNK 0.0195 24 C6 -1.9595 0.4784 0.6526 C.2 1 UNK 0.2343 25 C7 5.6079 0.4511 0.9478 C.3 1 UNK 0.0293 26 C8 4.1647 2.7350 -0.3171 C.2 1 UNK 0.0860 27 C9 -2.6193 -0.4377 -0.3700 C.3 1 UNK 0.1022 28 C10 -2.2242 -1.8819 -0.1679 C.3 1 UNK -0.0139 29 C11 -2.4906 -2.4936 1.0461 C.3 1 UNK -0.0457 30 C12 -1.6043 -2.5661 -1.2003 C.3 1 UNK -0.0457 31 C13 -4.7193 0.7360 -0.9770 C.2 1 UNK 0.2291 32 C14 7.7249 -0.6085 -0.4337 C.ar 1 UNK 0.3637 33 C15 -2.1265 -3.8271 1.2328 C.3 1 UNK -0.0265 34 C16 -1.2405 -3.8997 -1.0136 C.3 1 UNK -0.0265 35 C17 -6.1723 0.7200 -0.7273 C.3 1 UNK 0.1332 36 C18 -1.5015 -4.5302 0.2031 C.3 1 UNK 0.0553 37 C19 -6.7918 0.2594 0.5530 C.2 1 UNK 0.1556 38 C20 -6.9988 1.1396 -1.6952 C.3 1 UNK -0.0151 39 C21 8.0792 -1.9094 -2.5739 C.3 1 UNK 0.1707 40 C22 -8.2836 0.3027 0.6501 C.3 1 UNK 0.0495 41 C23 -8.9894 0.7497 -0.4054 C.3 1 UNK -0.0187 42 C24 -10.4864 0.8211 -0.3812 C.3 1 UNK -0.0212 43 H -1.3961 -6.1134 1.2781 H 1 UNK 0.2098 44 H1 -0.4118 0.7275 -0.6793 H 1 UNK 0.1496 45 H2 -4.5658 -0.8582 0.2940 H 1 UNK 0.1495 46 H3 8.1601 0.3658 1.3088 H 1 UNK 0.1972 47 H4 -8.7312 0.5794 -2.3111 H 1 UNK 0.2016 48 H5 -8.5587 2.1632 -1.5656 H 1 UNK 0.2016 49 H6 1.4746 1.3045 2.7835 H 1 UNK 0.0644 50 H7 -0.6821 2.2337 1.6381 H 1 UNK 0.0622 51 H8 3.8568 -1.3722 1.4969 H 1 UNK 0.0423 52 H9 3.5313 -0.2419 2.8393 H 1 UNK 0.0423 53 H10 6.1155 1.3925 0.9162 H 1 UNK 0.0428 54 H11 5.9424 -0.1044 1.7989 H 1 UNK 0.0428 55 H12 -2.2837 -0.1803 -1.3529 H 1 UNK 0.0597 56 H13 -1.9125 -2.8959 -0.0278 H 1 UNK 0.0323 57 H14 -3.5478 -2.4341 1.2003 H 1 UNK 0.0269 58 H15 -1.8717 -1.9625 1.7388 H 1 UNK 0.0269 59 H16 -0.7100 -2.0289 -1.4381 H 1 UNK 0.0269 60 H17 -2.3556 -2.6124 -1.9608 H 1 UNK 0.0269 61 H18 -3.0222 -4.3612 1.4722 H 1 UNK 0.0290 62 H19 -1.3700 -3.7721 1.9875 H 1 UNK 0.0290 63 H20 -0.1836 -3.9564 -1.1704 H 1 UNK 0.0290 64 H21 -1.8688 -4.4247 -1.7024 H 1 UNK 0.0290 65 H22 -5.3558 0.4360 -0.0967 H 1 UNK 0.0526 66 H23 -2.3298 -4.7684 0.8371 H 1 UNK 0.0593 67 H24 -6.7082 2.1459 -1.9137 H 1 UNK 0.0825 68 H25 -6.8716 0.3719 -2.4296 H 1 UNK 0.0825 69 H26 8.9562 -2.2916 -3.0531 H 1 UNK 0.1018 70 H27 7.5875 -1.2196 -3.2276 H 1 UNK 0.1018 71 H28 7.4168 -2.7179 -2.3451 H 1 UNK 0.1018 72 H29 -8.5266 0.9324 1.4803 H 1 UNK 0.0397 73 H30 -8.5674 -0.7255 0.7344 H 1 UNK 0.0397 74 H31 -8.5488 0.3888 0.5004 H 1 UNK 0.0852 75 H32 -10.8411 1.1900 -1.3209 H 1 UNK 0.0284 76 H33 -10.7994 1.4799 0.4017 H 1 UNK 0.0284 77 H34 -10.8873 -0.1556 -0.2071 H 1 UNK 0.0284 @BOND 1 1 18 1 2 1 23 1 3 2 25 1 4 2 32 1 5 3 20 2 6 4 26 ar 7 5 24 2 8 6 26 ar 9 7 31 2 10 8 36 1 11 9 37 2 12 10 18 1 13 10 20 am 14 10 21 1 15 11 19 1 16 11 24 am 17 12 27 1 18 12 31 am 19 13 15 ar 20 13 32 ar 21 13 39 1 22 14 17 ar 23 14 32 ar 24 15 17 ar 25 16 38 1 26 16 41 1 27 18 19 1 28 19 20 1 29 21 22 2 30 21 26 1 31 22 23 1 32 22 25 1 33 24 27 1 34 27 28 1 35 28 29 1 36 28 30 1 37 29 33 1 38 30 34 1 39 31 35 1 40 33 36 1 41 34 36 1 42 35 37 1 43 35 38 1 44 37 40 1 45 40 41 1 46 41 42 1 47 8 43 1 48 11 44 1 49 12 45 1 50 14 46 1 51 16 47 1 52 16 48 1 53 18 49 1 54 19 50 1 55 23 51 1 56 23 52 1 57 25 53 1 58 25 54 1 59 27 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 33 61 1 66 33 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 36 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 40 73 1 78 41 74 1 79 42 75 1 80 42 76 1 81 42 77 1 @MOLECULE FDBD00308 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.2673 -0.7488 -0.0293 C.3 1 UNK 0.0691 2 C1 0.0040 -1.4615 0.4763 C.3 1 UNK 0.0691 3 C2 1.2669 -0.7446 -0.0444 C.3 1 UNK 0.0691 4 C3 -1.2671 0.7300 0.4100 C.3 1 UNK 0.0691 5 C4 1.2671 0.7341 0.3953 C.3 1 UNK 0.0691 6 C5 -0.0042 1.4468 -0.1104 C.3 1 UNK 0.0691 7 Cl 2.7025 -1.5464 0.6073 Cl 1 UNK -0.1187 8 Cl1 -0.0035 3.1187 0.4669 Cl 1 UNK -0.1187 9 Cl2 -2.6923 -1.5551 0.6399 Cl 1 UNK -0.1187 10 Cl3 0.0033 -3.1333 -0.1011 Cl 1 UNK -0.1187 11 Cl4 -2.7025 1.5317 -0.2423 Cl 1 UNK -0.1187 12 Cl5 2.6923 1.5406 -0.2732 Cl 1 UNK -0.1187 13 H -1.2874 -0.7928 -1.0982 H 1 UNK 0.0495 14 H1 0.0103 -1.4415 1.5461 H 1 UNK 0.0495 15 H2 1.2743 -0.7883 -1.1135 H 1 UNK 0.0495 16 H3 -1.2747 0.7739 1.4791 H 1 UNK 0.0495 17 H4 1.2870 0.7779 1.4642 H 1 UNK 0.0495 18 H5 -0.0104 1.4268 -1.1802 H 1 UNK 0.0495 @BOND 1 1 9 1 2 1 2 1 3 2 10 1 4 2 3 1 5 3 7 1 6 1 4 1 7 4 11 1 8 3 5 1 9 5 6 1 10 5 12 1 11 6 4 1 12 6 8 1 13 1 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 @MOLECULE FDBD00309 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.7980 2.5059 -0.1315 F 1 UNK -0.1653 2 F1 -3.3132 1.4566 -1.2959 F 1 UNK -0.1653 3 F2 -3.4855 1.5611 0.8746 F 1 UNK -0.1653 4 O 2.0134 0.2723 1.0117 O.3 1 UNK -0.3117 5 O1 4.6217 -0.7561 -0.2179 O.3 1 UNK -0.3888 6 O2 1.9123 3.0581 0.7242 O.3 1 UNK -0.3924 7 O3 0.2161 -3.3724 0.3045 O.2 1 UNK -0.1526 8 O4 -3.7940 -1.1605 -0.1134 O.2 1 UNK -0.2136 9 N 0.2561 -1.0406 0.1976 N.ar 1 UNK -0.0490 10 N1 -1.7768 -2.2566 0.0954 N.ar 1 UNK -0.0484 11 C 1.6815 -0.9309 0.3043 C.3 1 UNK 0.2710 12 C1 3.5607 0.0224 -0.7672 C.3 1 UNK 0.0922 13 C2 2.3707 -0.8655 -1.0489 C.3 1 UNK 0.0654 14 C3 3.0293 0.9881 0.2829 C.3 1 UNK 0.1143 15 C4 2.3847 2.2275 -0.3240 C.3 1 UNK 0.0731 16 C5 -0.4911 0.1247 0.0838 C.ar 1 UNK 0.1979 17 C6 -0.3825 -2.2992 0.2067 C.ar 1 UNK 0.6665 18 C7 -1.8251 0.1620 -0.0227 C.ar 1 UNK 0.2312 19 C8 -2.5700 -1.1251 -0.0199 C.ar 1 UNK 0.4320 20 C9 -2.6103 1.4283 -0.1442 C.3 1 UNK 0.4324 21 H 4.9555 -1.3689 -0.8917 H 1 UNK 0.2099 22 H1 1.4996 3.8510 0.3474 H 1 UNK 0.2095 23 H2 -2.2447 -3.1228 0.0994 H 1 UNK 0.4575 24 H3 2.0184 -1.8072 0.8176 H 1 UNK 0.1411 25 H4 3.9452 0.5114 -1.6378 H 1 UNK 0.0623 26 H5 1.7306 -0.4313 -1.7883 H 1 UNK 0.0382 27 H6 2.6376 -1.8256 -1.4385 H 1 UNK 0.0382 28 H7 3.8441 1.3200 0.8918 H 1 UNK 0.0647 29 H8 3.1074 2.7598 -0.9065 H 1 UNK 0.0584 30 H9 1.5698 1.9407 -0.9553 H 1 UNK 0.0584 31 H10 0.0167 1.0231 0.0812 H 1 UNK 0.1383 @BOND 1 1 20 1 2 2 20 1 3 3 20 1 4 4 11 1 5 4 14 1 6 5 12 1 7 6 15 1 8 7 17 2 9 8 19 2 10 9 11 1 11 9 16 ar 12 9 17 ar 13 10 17 ar 14 10 19 ar 15 11 13 1 16 12 13 1 17 12 14 1 18 14 15 1 19 16 18 ar 20 18 19 ar 21 18 20 1 22 5 21 1 23 6 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBD00310 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4866 -4.8788 0.2745 Cl 1 UNK -0.0835 2 S -4.4560 0.6694 0.2443 S.3 1 UNK -0.0857 3 N 3.3762 -0.4644 -0.4530 N.4 1 UNK 0.2427 4 N1 5.9844 0.3076 0.5266 N.4 1 UNK 0.2405 5 N2 -1.5123 0.2163 -0.6468 N.pl3 1 UNK -0.2981 6 C 3.5558 0.7365 0.3718 C.3 1 UNK 0.0094 7 C1 4.5931 -0.7416 -1.2259 C.3 1 UNK 0.0094 8 C2 2.2216 -0.3191 -1.3372 C.3 1 UNK -0.0300 9 C3 4.7669 0.5851 1.2986 C.3 1 UNK 0.0092 10 C4 5.8051 -0.8923 -0.3000 C.3 1 UNK 0.0092 11 C5 0.9217 -0.1220 -0.5541 C.3 1 UNK 0.0036 12 C6 -0.3049 0.0140 -1.4581 C.3 1 UNK 0.0221 13 C7 7.1381 0.1605 1.4118 C.3 1 UNK -0.0427 14 C8 -2.2082 -0.9401 -0.2122 C.ar 1 UNK 0.0493 15 C9 -1.8529 1.5494 -0.3043 C.ar 1 UNK 0.0479 16 C10 -3.5407 -0.8592 0.2385 C.ar 1 UNK 0.0342 17 C11 -3.1503 1.8770 0.1368 C.ar 1 UNK 0.0341 18 C12 -1.5955 -2.2119 -0.1756 C.ar 1 UNK -0.0209 19 C13 -0.9088 2.5985 -0.3532 C.ar 1 UNK -0.0393 20 C14 -4.2237 -2.0081 0.6758 C.ar 1 UNK -0.0448 21 C15 -3.4808 3.1994 0.4823 C.ar 1 UNK -0.0462 22 C16 -2.2775 -3.3497 0.2646 C.ar 1 UNK 0.0428 23 C17 -1.2413 3.9102 -0.0038 C.ar 1 UNK -0.0599 24 C18 -3.5940 -3.2482 0.6877 C.ar 1 UNK -0.0422 25 C19 -2.5295 4.2117 0.4110 C.ar 1 UNK -0.0606 26 H 3.2010 -1.2561 0.1658 H 1 UNK 0.2038 27 H1 6.1606 1.0999 -0.0912 H 1 UNK 0.2035 28 H2 2.6780 0.8896 0.9641 H 1 UNK 0.0868 29 H3 3.7208 1.5739 -0.2736 H 1 UNK 0.0868 30 H4 4.7689 0.0666 -1.9047 H 1 UNK 0.0868 31 H5 4.4566 -1.6570 -1.7629 H 1 UNK 0.0868 32 H6 2.1331 -1.2004 -1.9376 H 1 UNK 0.0815 33 H7 2.3769 0.5484 -1.9441 H 1 UNK 0.0815 34 H8 4.9011 1.4916 1.8510 H 1 UNK 0.0868 35 H9 4.5889 -0.2341 1.9635 H 1 UNK 0.0868 36 H10 5.6557 -1.7382 0.3380 H 1 UNK 0.0868 37 H11 6.6800 -1.0277 -0.9009 H 1 UNK 0.0868 38 H12 1.0104 0.7659 0.0364 H 1 UNK 0.0332 39 H13 0.7779 -0.9917 0.0524 H 1 UNK 0.0332 40 H14 -0.1725 0.8521 -2.1100 H 1 UNK 0.0470 41 H15 -0.4163 -0.8816 -2.0329 H 1 UNK 0.0470 42 H16 6.9780 -0.6662 2.0719 H 1 UNK 0.0778 43 H17 7.2643 1.0552 1.9849 H 1 UNK 0.0778 44 H18 8.0165 -0.0152 0.8266 H 1 UNK 0.0778 45 H19 -0.6147 -2.3040 -0.4831 H 1 UNK 0.0651 46 H20 0.0556 2.3903 -0.6560 H 1 UNK 0.0636 47 H21 -5.2032 -1.9302 0.9914 H 1 UNK 0.0630 48 H22 -4.4398 3.4213 0.7922 H 1 UNK 0.0629 49 H23 -0.5281 4.6543 -0.0545 H 1 UNK 0.0618 50 H24 -4.1029 -4.0865 1.0091 H 1 UNK 0.0632 51 H25 -2.7807 5.1799 0.6649 H 1 UNK 0.0618 @BOND 1 1 22 1 2 2 16 1 3 2 17 1 4 3 6 1 5 3 7 1 6 3 8 1 7 4 9 1 8 4 10 1 9 4 13 1 10 5 12 1 11 5 14 1 12 5 15 1 13 6 9 1 14 7 10 1 15 8 11 1 16 11 12 1 17 14 16 ar 18 14 18 ar 19 15 17 ar 20 15 19 ar 21 16 20 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 25 ar 27 22 24 ar 28 23 25 ar 29 3 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 13 44 1 48 18 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 24 50 1 54 25 51 1 @MOLECULE FDBD00311 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.0233 -0.2293 0.2279 N.4 1 UNK 0.2335 2 C -1.2581 -0.0937 -0.5897 C.2 1 UNK -0.0512 3 C1 -2.1513 1.1116 -0.7021 C.3 1 UNK 0.0097 4 C2 -1.9947 -1.4054 -0.5897 C.3 1 UNK 0.0097 5 C3 -3.2816 1.0389 0.3306 C.3 1 UNK -0.0284 6 C4 -3.1309 -1.3816 0.4390 C.3 1 UNK -0.0284 7 C5 0.0734 -0.0057 -0.4675 C.2 1 UNK -0.0100 8 C6 0.8595 -1.2558 -0.3639 C.ar 1 UNK -0.0102 9 C7 0.6882 1.3367 -0.3597 C.ar 1 UNK -0.0102 10 C8 -5.1268 -0.2549 1.1877 C.3 1 UNK -0.0431 11 C9 1.7203 -1.4864 0.7263 C.ar 1 UNK -0.0173 12 C10 1.5115 1.6747 0.7314 C.ar 1 UNK -0.0173 13 C11 0.7705 -2.2164 -1.3890 C.ar 1 UNK -0.0534 14 C12 0.4734 2.2803 -1.3818 C.ar 1 UNK -0.0534 15 C13 1.8658 -0.5635 1.8654 C.2 1 UNK -0.0534 16 C14 1.7773 0.7756 1.8678 C.2 1 UNK -0.0534 17 C15 2.4396 -2.6936 0.7808 C.ar 1 UNK -0.0540 18 C16 2.0663 2.9657 0.7897 C.ar 1 UNK -0.0540 19 C17 1.5031 -3.4007 -1.3247 C.ar 1 UNK -0.0611 20 C18 1.0446 3.5502 -1.3139 C.ar 1 UNK -0.0611 21 C19 2.3349 -3.6409 -0.2382 C.ar 1 UNK -0.0612 22 C20 1.8382 3.8941 -0.2263 C.ar 1 UNK -0.0612 23 H -4.4083 -0.2956 -0.7143 H 1 UNK 0.2031 24 H1 -2.5735 1.1468 -1.6846 H 1 UNK 0.0362 25 H2 -1.5706 1.9915 -0.5189 H 1 UNK 0.0362 26 H3 -1.3129 -2.1924 -0.3434 H 1 UNK 0.0362 27 H4 -2.4107 -1.5693 -1.5618 H 1 UNK 0.0362 28 H5 -2.8622 1.1183 1.3118 H 1 UNK 0.0817 29 H6 -3.9620 1.8429 0.1420 H 1 UNK 0.0817 30 H7 -3.6999 -2.2834 0.3501 H 1 UNK 0.0817 31 H8 -2.6998 -1.2991 1.4148 H 1 UNK 0.0817 32 H9 -4.7367 -0.1860 2.1816 H 1 UNK 0.0777 33 H10 -5.6712 -1.1698 1.0809 H 1 UNK 0.0777 34 H11 -5.7797 0.5724 1.0027 H 1 UNK 0.0777 35 H12 0.1549 -2.0417 -2.1987 H 1 UNK 0.0624 36 H13 -0.1145 2.0288 -2.1919 H 1 UNK 0.0624 37 H14 2.0608 -1.0031 2.7785 H 1 UNK 0.0624 38 H15 1.9127 1.2340 2.7824 H 1 UNK 0.0624 39 H16 3.0549 -2.8819 1.5876 H 1 UNK 0.0624 40 H17 2.6517 3.2306 1.5973 H 1 UNK 0.0624 41 H18 1.4277 -4.0973 -2.0824 H 1 UNK 0.0618 42 H19 0.8785 4.2332 -2.0695 H 1 UNK 0.0618 43 H20 2.8747 -4.5189 -0.1849 H 1 UNK 0.0618 44 H21 2.2583 4.8351 -0.1702 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 6 1 3 1 10 1 4 2 3 1 5 2 4 1 6 2 7 2 7 3 5 1 8 4 6 1 9 7 8 1 10 7 9 1 11 8 11 ar 12 8 13 ar 13 9 12 ar 14 9 14 ar 15 11 15 1 16 11 17 ar 17 12 16 1 18 12 18 ar 19 13 19 ar 20 14 20 ar 21 15 16 2 22 17 21 ar 23 18 22 ar 24 19 21 ar 25 20 22 ar 26 1 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 10 32 1 36 10 33 1 37 10 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 @MOLECULE FDBD00312 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.6082 0.0046 0.0000 O.2 1 UNK -0.1521 2 N 0.6077 -0.0053 -0.0002 N.2 1 UNK -0.0844 3 H 1.0930 -0.8544 -0.1129 H 1 UNK 0.2364 @BOND 1 1 2 2 2 2 3 1 @MOLECULE FDBD00313 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3624 -2.7842 0.0617 S.O2 1 UNK 0.0618 2 S1 4.4629 -0.4159 -0.4424 S.O2 1 UNK 0.0566 3 F 2.3023 3.3031 0.6950 F 1 UNK -0.1658 4 F1 4.0348 2.1233 1.2521 F 1 UNK -0.1658 5 F2 3.6081 2.4991 -0.8468 F 1 UNK -0.1658 6 O 0.3709 -3.8311 0.7461 O.2 1 UNK -0.1529 7 O1 -0.7624 -2.9262 -1.3238 O.2 1 UNK -0.1529 8 O2 5.1659 0.6741 0.2171 O.2 1 UNK -0.1532 9 O3 4.8704 -1.7923 -0.2037 O.2 1 UNK -0.1532 10 N -1.7068 -2.3659 1.0207 N.3 1 UNK -0.1696 11 N1 -1.3449 0.0540 0.8261 N.pl3 1 UNK -0.3256 12 N2 4.4519 -0.1290 -2.1261 N.3 1 UNK -0.2035 13 C -2.3100 -1.0292 0.8258 C.3 1 UNK 0.0953 14 C1 0.5951 -1.3080 0.1540 C.ar 1 UNK 0.1279 15 C2 -0.0071 -0.0926 0.5054 C.ar 1 UNK 0.0556 16 C3 -3.1545 -0.9877 -0.4403 C.3 1 UNK 0.0056 17 C4 1.9603 -1.4097 -0.1319 C.ar 1 UNK -0.0066 18 C5 0.8286 1.0359 0.5609 C.ar 1 UNK -0.0254 19 C6 2.7593 -0.2727 -0.0722 C.ar 1 UNK 0.1186 20 C7 2.1943 0.9507 0.2740 C.ar 1 UNK 0.0829 21 C8 -4.2003 0.0919 -0.3754 C.ar 1 UNK -0.0443 22 C9 3.0180 2.1949 0.3446 C.3 1 UNK 0.4193 23 C10 -5.4534 -0.1997 0.1465 C.ar 1 UNK -0.0585 24 C11 -3.8988 1.3654 -0.8387 C.ar 1 UNK -0.0585 25 C12 -6.4231 0.8012 0.2063 C.ar 1 UNK -0.0615 26 C13 -4.8685 2.3663 -0.7789 C.ar 1 UNK -0.0615 27 C14 -6.1306 2.0842 -0.2563 C.ar 1 UNK -0.0617 28 H -1.4146 -2.4275 1.9960 H 1 UNK 0.1501 29 H1 -1.6631 0.9530 1.0707 H 1 UNK 0.1477 30 H2 5.4046 -0.1831 -2.4864 H 1 UNK 0.1442 31 H3 4.0709 0.7990 -2.3104 H 1 UNK 0.1442 32 H4 -2.9400 -0.8716 1.6762 H 1 UNK 0.0685 33 H5 -3.6394 -1.9333 -0.5651 H 1 UNK 0.0345 34 H6 -2.5078 -0.7769 -1.2663 H 1 UNK 0.0345 35 H7 2.3718 -2.3215 -0.3853 H 1 UNK 0.0657 36 H8 0.4245 1.9495 0.8197 H 1 UNK 0.0643 37 H9 -5.6659 -1.1502 0.4878 H 1 UNK 0.0620 38 H10 -2.9638 1.5701 -1.2246 H 1 UNK 0.0620 39 H11 -7.3569 0.5925 0.5928 H 1 UNK 0.0618 40 H12 -4.6521 3.3155 -1.1213 H 1 UNK 0.0618 41 H13 -6.8480 2.8247 -0.2119 H 1 UNK 0.0618 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 14 1 5 2 8 2 6 2 9 2 7 2 12 1 8 2 19 1 9 3 22 1 10 4 22 1 11 5 22 1 12 10 13 1 13 11 13 1 14 11 15 1 15 13 16 1 16 14 15 ar 17 14 17 ar 18 15 18 ar 19 16 21 1 20 17 19 ar 21 18 20 ar 22 19 20 ar 23 20 22 1 24 21 23 ar 25 21 24 ar 26 23 25 ar 27 24 26 ar 28 25 27 ar 29 26 27 ar 30 10 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 23 37 1 40 24 38 1 41 25 39 1 42 26 40 1 43 27 41 1 @MOLECULE FDBD00314 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8177 1.8841 -0.0135 O.2 1 UNK -0.2747 2 N -2.1033 -0.6662 -0.0227 N.4 1 UNK 0.3496 3 N1 -2.3796 0.6473 0.0180 N.4 1 UNK 0.3261 4 N2 0.0355 -1.8203 -0.0004 N.4 1 UNK 0.2776 5 N3 2.0055 -0.4224 0.0069 N.am 1 UNK -0.2765 6 C -0.1352 0.5845 0.0054 C.3 1 UNK 0.1642 7 C1 -0.7301 -0.7809 -0.0070 C.3 1 UNK 0.0398 8 C2 -1.2163 1.3787 0.0068 C.3 1 UNK 0.0157 9 C3 1.3104 0.7697 -0.0027 C.2 1 UNK 0.2365 10 C4 1.3952 -1.5745 0.0095 C.3 1 UNK 0.0415 11 H -2.4811 -1.0790 -0.8755 H 1 UNK 0.2399 12 H1 -2.5221 -1.1546 0.7688 H 1 UNK 0.2399 13 H2 -2.9001 0.8556 0.8701 H 1 UNK 0.2329 14 H3 -2.9360 0.8954 -0.8001 H 1 UNK 0.2329 15 H4 -0.1759 -2.3682 -0.8343 H 1 UNK 0.2091 16 H5 -0.1622 -2.3003 0.8776 H 1 UNK 0.2091 17 H6 2.9898 -0.4023 0.0119 H 1 UNK 0.1537 18 H7 0.6492 1.3107 0.0526 H 1 UNK 0.0568 19 H8 -0.7082 -1.8506 -0.0182 H 1 UNK 0.1496 20 H9 -1.1889 2.0014 0.8765 H 1 UNK 0.0840 21 H10 -1.1999 1.9689 -0.8855 H 1 UNK 0.0840 22 H11 1.7672 -2.0791 -0.8576 H 1 UNK 0.1042 23 H12 1.6025 -1.8629 1.0188 H 1 UNK 0.1042 @BOND 1 1 9 2 2 2 3 1 3 2 7 1 4 3 8 1 5 4 7 1 6 4 10 1 7 5 9 am 8 5 10 1 9 6 7 1 10 6 8 1 11 6 9 1 12 2 11 1 13 2 12 1 14 3 13 1 15 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 10 22 1 24 10 23 1 @MOLECULE FDBD00315 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0795 1.7596 0.9147 S.3 1 UNK -0.1309 2 S1 -5.8244 3.7875 -0.3641 S.2 1 UNK -0.0604 3 O 0.2019 -1.0824 -2.6603 O.2 1 UNK -0.2731 4 O1 2.4749 -2.8099 -0.7152 O.co2 1 UNK -0.5433 5 O2 3.8752 -1.7186 -2.1580 O.co2 1 UNK -0.5433 6 O3 -2.7745 0.1004 -2.4087 O.2 1 UNK -0.2683 7 O4 -2.8350 -1.5546 0.2130 O.2 1 UNK -0.3812 8 O5 -2.0964 -4.8365 1.4282 O.co2 1 UNK -0.5457 9 O6 -1.0957 -3.4930 -0.0923 O.co2 1 UNK -0.5457 10 N 1.5205 0.1589 -1.1535 N.am 1 UNK -0.2532 11 N1 -1.3838 1.0695 -0.7848 N.am 1 UNK -0.2963 12 N2 5.6377 0.3798 0.9514 N.ar 1 UNK -0.1998 13 N3 -3.8033 -0.5793 0.4889 N.2 1 UNK -0.0767 14 N4 -5.6123 1.5079 0.8362 N.ar 1 UNK -0.2233 15 N5 -7.3899 2.8764 1.5830 N.pl3 1 UNK -0.3375 16 C 1.1586 1.5354 -0.8767 C.3 1 UNK 0.1041 17 C1 -0.1754 1.2254 -1.5931 C.3 1 UNK 0.1286 18 C2 0.4929 -0.1266 -1.9802 C.2 1 UNK 0.2438 19 C3 2.6051 -0.4678 -0.6310 C.2 1 UNK 0.0658 20 C4 3.2771 0.0579 0.4190 C.2 1 UNK 0.0277 21 C5 2.8343 1.3179 1.1587 C.3 1 UNK 0.0246 22 C6 4.5059 -0.5546 1.0497 C.3 1 UNK 0.1747 23 C7 3.0291 -1.8041 -1.2302 C.2 1 UNK 0.0861 24 C8 -2.5528 0.5223 -1.2851 C.2 1 UNK 0.2684 25 C9 -3.6613 0.4682 -0.2660 C.2 1 UNK 0.1898 26 C10 6.4320 0.3209 -0.1263 C.ar 1 UNK 0.1715 27 C11 5.8376 1.2590 1.9426 C.ar 1 UNK 0.1715 28 C12 -4.6038 1.5802 -0.1050 C.ar 1 UNK 0.1067 29 C13 7.5070 1.1901 -0.2459 C.ar 1 UNK 0.0021 30 C14 6.8976 2.1520 1.8769 C.ar 1 UNK 0.0021 31 C15 7.7386 2.1135 0.7690 C.ar 1 UNK -0.0506 32 C16 -3.0619 -2.6576 1.0766 C.3 1 UNK 0.1718 33 C17 -4.5581 2.7388 -0.8515 C.ar 1 UNK 0.0067 34 C18 -2.9187 -2.1690 2.5150 C.3 1 UNK -0.0172 35 C19 -4.4557 -3.2063 0.7862 C.3 1 UNK -0.0172 36 C20 -1.9848 -3.6773 0.7304 C.2 1 UNK 0.0871 37 C21 -6.3179 2.6160 0.7887 C.ar 1 UNK 0.1562 38 H -1.3653 1.3659 0.1538 H 1 UNK 0.1499 39 H1 -7.8733 3.7293 1.4934 H 1 UNK 0.1442 40 H2 -7.6828 2.2120 2.2479 H 1 UNK 0.1442 41 H3 1.7150 2.4038 -1.1619 H 1 UNK 0.0644 42 H4 -0.5958 1.9242 -2.2859 H 1 UNK 0.0622 43 H5 2.9988 1.1667 2.2051 H 1 UNK 0.0425 44 H6 3.4107 2.1254 0.7578 H 1 UNK 0.0425 45 H7 4.3083 -0.7654 2.0800 H 1 UNK 0.1083 46 H8 4.7513 -1.4605 0.5358 H 1 UNK 0.1083 47 H9 6.2440 -0.3716 -0.8680 H 1 UNK 0.1376 48 H10 5.2024 1.2720 2.7559 H 1 UNK 0.1376 49 H11 8.1236 1.1524 -1.0726 H 1 UNK 0.0677 50 H12 7.0593 2.8323 2.6359 H 1 UNK 0.0677 51 H13 8.5329 2.7688 0.7001 H 1 UNK 0.0621 52 H14 -3.8674 2.9435 -1.5905 H 1 UNK 0.0716 53 H15 -3.6874 -1.4557 2.7276 H 1 UNK 0.0273 54 H16 -1.9608 -1.7095 2.6419 H 1 UNK 0.0273 55 H17 -3.0075 -2.9992 3.1842 H 1 UNK 0.0273 56 H18 -5.1890 -2.4692 1.0389 H 1 UNK 0.0273 57 H19 -4.6206 -4.0880 1.3696 H 1 UNK 0.0273 58 H20 -4.5350 -3.4465 -0.2535 H 1 UNK 0.0273 @BOND 1 1 16 1 2 1 21 1 3 2 33 ar 4 2 37 ar 5 3 18 2 6 4 23 ar 7 5 23 ar 8 6 24 2 9 7 13 1 10 7 32 1 11 8 36 ar 12 9 36 ar 13 10 16 1 14 10 18 am 15 10 19 1 16 11 17 1 17 11 24 am 18 12 22 1 19 12 26 ar 20 12 27 ar 21 13 25 2 22 14 28 ar 23 14 37 ar 24 15 37 1 25 16 17 1 26 17 18 1 27 19 20 2 28 19 23 1 29 20 21 1 30 20 22 1 31 24 25 1 32 25 28 1 33 26 29 ar 34 27 30 ar 35 28 33 ar 36 29 31 ar 37 30 31 ar 38 32 34 1 39 32 35 1 40 32 36 1 41 11 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 30 50 1 54 31 51 1 55 33 52 1 56 34 53 1 57 34 54 1 58 34 55 1 59 35 56 1 60 35 57 1 61 35 58 1 @MOLECULE FDBD00316 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6987 2.5018 0.5331 O.3 1 UNK -0.4913 2 O1 -2.7534 -2.1358 -0.6625 O.3 1 UNK -0.4913 3 O2 -3.9726 0.3515 -0.6609 O.3 1 UNK -0.4885 4 N 3.8404 -0.9052 -0.7646 N.ar 1 UNK -0.1999 5 N1 3.8224 1.4185 -0.1267 N.ar 1 UNK -0.2227 6 N2 2.2723 -2.4149 0.1769 N.pl3 1 UNK -0.3428 7 N3 5.3815 0.6079 -1.6816 N.pl3 1 UNK -0.3274 8 C 1.0829 -0.3313 1.7553 C.3 1 UNK 0.0025 9 C1 -0.2528 -0.1509 1.1170 C.ar 1 UNK -0.0358 10 C2 2.2494 -0.1025 0.8154 C.ar 1 UNK 0.0146 11 C3 -0.8913 -1.2361 0.5168 C.ar 1 UNK -0.0126 12 C4 -0.8638 1.1031 1.1202 C.ar 1 UNK -0.0126 13 C5 -2.1131 1.2718 0.5231 C.ar 1 UNK 0.1654 14 C6 -2.1406 -1.0674 -0.0803 C.ar 1 UNK 0.1654 15 C7 -2.7514 0.1866 -0.0773 C.ar 1 UNK 0.2035 16 C8 2.8016 -1.1049 0.0730 C.ar 1 UNK 0.1247 17 C9 2.7843 1.1476 0.6914 C.ar 1 UNK 0.0379 18 C10 4.2945 0.3616 -0.8148 C.ar 1 UNK 0.2142 19 C11 -2.4122 3.3649 -0.5656 C.3 1 UNK 0.0790 20 C12 -3.6094 -2.9217 0.1643 C.3 1 UNK 0.0790 21 C13 -4.0701 0.0555 -2.0521 C.3 1 UNK 0.0791 22 H 2.6621 -3.1468 -0.3537 H 1 UNK 0.1437 23 H1 1.5146 -2.5933 0.7797 H 1 UNK 0.1437 24 H2 5.7668 -0.1284 -2.2094 H 1 UNK 0.1452 25 H3 5.7541 1.5160 -1.7582 H 1 UNK 0.1452 26 H4 1.1443 -1.3313 2.1310 H 1 UNK 0.0363 27 H5 1.1589 0.4040 2.5289 H 1 UNK 0.0363 28 H6 -0.4394 -2.1639 0.5145 H 1 UNK 0.0658 29 H7 -0.3915 1.9060 1.5643 H 1 UNK 0.0658 30 H8 2.3778 1.9169 1.2463 H 1 UNK 0.0834 31 H9 -2.9307 4.2918 -0.4357 H 1 UNK 0.0660 32 H10 -2.7320 2.9019 -1.4757 H 1 UNK 0.0660 33 H11 -1.3590 3.5485 -0.6097 H 1 UNK 0.0660 34 H12 -4.0240 -3.7228 -0.4112 H 1 UNK 0.0660 35 H13 -4.4001 -2.3086 0.5437 H 1 UNK 0.0660 36 H14 -3.0463 -3.3233 0.9808 H 1 UNK 0.0660 37 H15 -5.0733 0.2250 -2.3834 H 1 UNK 0.0660 38 H16 -3.8079 -0.9685 -2.2181 H 1 UNK 0.0660 39 H17 -3.4023 0.6878 -2.5990 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 19 1 3 2 14 1 4 2 20 1 5 3 15 1 6 3 21 1 7 4 16 ar 8 4 18 ar 9 5 17 ar 10 5 18 ar 11 6 16 1 12 7 18 1 13 8 9 1 14 8 10 1 15 9 11 ar 16 9 12 ar 17 10 16 ar 18 10 17 ar 19 11 14 ar 20 12 13 ar 21 13 15 ar 22 14 15 ar 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 11 28 1 30 12 29 1 31 17 30 1 32 19 31 1 33 19 32 1 34 19 33 1 35 20 34 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 @MOLECULE FDBD00317 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.3741 -1.9974 -1.0754 F 1 UNK -0.1924 2 F1 1.9988 -2.2753 0.3506 F 1 UNK -0.1924 3 O 1.2815 0.5879 1.1205 O.3 1 UNK -0.3071 4 O1 3.1405 -0.8398 -1.5938 O.3 1 UNK -0.3828 5 O2 3.1302 2.7224 1.0081 O.3 1 UNK -0.3924 6 O3 -1.9612 -1.9118 1.3135 O.2 1 UNK -0.1731 7 N -0.8267 -0.1141 0.4154 N.ar 1 UNK -0.0647 8 N1 -3.2222 -0.3501 0.2540 N.ar 1 UNK 0.0924 9 N2 -4.5084 1.2528 -0.8345 N.pl3 1 UNK -0.2478 10 C 2.0170 -0.2991 -0.9314 C.3 1 UNK 0.1558 11 C1 1.1982 -1.3521 -0.2323 C.3 1 UNK 0.3627 12 C2 2.4219 0.5731 0.2425 C.3 1 UNK 0.1202 13 C3 0.4686 -0.5673 0.8391 C.3 1 UNK 0.3330 14 C4 2.7793 1.9931 -0.1568 C.3 1 UNK 0.0733 15 C5 -0.9175 1.0775 -0.2868 C.ar 1 UNK 0.1815 16 C6 -2.0072 -0.8479 0.6930 C.ar 1 UNK 0.6206 17 C7 -2.0758 1.5725 -0.7186 C.ar 1 UNK 0.0901 18 C8 -3.2910 0.7757 -0.4070 C.ar 1 UNK 0.3160 19 H 2.8446 -1.3898 -2.3360 H 1 UNK 0.2102 20 H1 3.3605 3.6322 0.7629 H 1 UNK 0.2095 21 H2 -5.3305 0.7463 -0.6426 H 1 UNK 0.2883 22 H3 -4.5575 2.1007 -1.3324 H 1 UNK 0.2883 23 H4 1.4918 0.2145 -1.7094 H 1 UNK 0.0684 24 H5 3.3040 0.1757 0.6994 H 1 UNK 0.0649 25 H6 0.3169 -1.1992 1.6891 H 1 UNK 0.1476 26 H7 3.6072 1.9783 -0.8345 H 1 UNK 0.0584 27 H8 1.9429 2.4565 -0.6369 H 1 UNK 0.0584 28 H9 -0.0513 1.6030 -0.4832 H 1 UNK 0.1375 29 H10 -2.1269 2.4610 -1.2411 H 1 UNK 0.0757 @BOND 1 1 11 1 2 2 11 1 3 3 12 1 4 3 13 1 5 4 10 1 6 5 14 1 7 6 16 2 8 7 13 1 9 7 15 ar 10 7 16 ar 11 8 16 ar 12 8 18 ar 13 9 18 1 14 10 11 1 15 10 12 1 16 11 13 1 17 12 14 1 18 15 17 ar 19 17 18 ar 20 4 19 1 21 5 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 17 29 1 @MOLECULE FDBD00318 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4287 2.4292 -0.7252 O.3 1 UNK -0.3909 2 O1 -4.1533 -1.9010 1.1288 O.3 1 UNK -0.3943 3 O2 4.2668 -1.8989 -0.3348 O.2 1 UNK -0.2650 4 N 0.0683 -0.2278 -0.2869 N.2 1 UNK -0.1177 5 N1 1.8628 1.3169 0.2676 N.2 1 UNK -0.1177 6 N2 1.3373 -2.0443 -0.6356 N.2 1 UNK -0.2933 7 N3 4.0571 0.3425 0.2166 N.am 1 UNK -0.2536 8 N4 3.7139 2.6096 0.7623 N.pl3 1 UNK -0.2897 9 C -1.1299 0.6072 -0.1828 C.3 1 UNK 0.1921 10 C1 -3.5535 0.2174 0.2321 C.3 1 UNK 0.0354 11 C2 -3.3398 1.0423 -1.0451 C.3 1 UNK 0.0704 12 C3 -1.9207 0.7046 -1.4963 C.3 1 UNK 0.0409 13 C4 -2.1596 0.1442 0.8249 C.2 1 UNK -0.0011 14 C5 -4.1107 -1.1712 -0.0751 C.3 1 UNK 0.0533 15 C6 1.3554 0.1316 -0.0802 C.2 1 UNK 0.4806 16 C7 -1.9014 -0.2166 2.0893 C.2 1 UNK -0.0928 17 C8 0.1061 -1.5618 -0.6227 C.2 1 UNK 0.2519 18 C9 2.1203 -0.9778 -0.2940 C.2 1 UNK 0.2529 19 C10 3.5609 -0.9152 -0.1485 C.2 1 UNK 0.2913 20 C11 3.2486 1.3693 0.4057 C.2 1 UNK 0.3555 21 H -4.3318 2.6378 -0.4394 H 1 UNK 0.2098 22 H1 -4.5050 -2.7885 0.9567 H 1 UNK 0.2094 23 H2 1.2928 2.1055 0.4173 H 1 UNK 0.4627 24 H3 1.6244 -2.9627 -0.8439 H 1 UNK 0.1714 25 H4 5.0270 0.4634 0.3345 H 1 UNK 0.1760 26 H5 3.0821 3.3529 0.8951 H 1 UNK 0.1493 27 H6 4.6796 2.7564 0.8855 H 1 UNK 0.1493 28 H7 -0.6977 1.5394 0.1156 H 1 UNK 0.1123 29 H8 -4.2710 0.6520 0.8963 H 1 UNK 0.0395 30 H9 -4.0647 0.8291 -1.8027 H 1 UNK 0.0602 31 H10 -1.9000 -0.2264 -2.0233 H 1 UNK 0.0359 32 H11 -1.5168 1.4324 -2.1686 H 1 UNK 0.0359 33 H12 -5.0965 -1.0847 -0.4820 H 1 UNK 0.0564 34 H13 -3.4900 -1.6702 -0.7897 H 1 UNK 0.0564 35 H14 -0.9273 -0.2453 2.4290 H 1 UNK 0.0537 36 H15 -2.6766 -0.4657 2.7234 H 1 UNK 0.0537 37 H16 -0.7324 -2.1228 -0.8401 H 1 UNK 0.1600 @BOND 1 1 11 1 2 2 14 1 3 3 19 2 4 4 9 1 5 4 15 1 6 4 17 2 7 5 15 2 8 5 20 1 9 6 17 1 10 6 18 2 11 7 19 am 12 7 20 2 13 8 20 1 14 9 12 1 15 9 13 1 16 10 11 1 17 10 13 1 18 10 14 1 19 11 12 1 20 13 16 2 21 15 18 1 22 18 19 1 23 1 21 1 24 2 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 16 36 1 39 17 37 1 @MOLECULE FDBD00319 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.4455 0.1156 1.3147 F 1 UNK -0.2377 2 O -2.8941 0.0989 1.9879 O.3 1 UNK -0.3802 3 O1 0.4081 2.1711 -1.4455 O.3 1 UNK -0.3886 4 O2 -4.1938 1.6051 -0.5867 O.2 1 UNK -0.2919 5 O3 -6.6514 0.6715 0.2437 O.3 1 UNK -0.3874 6 O4 6.3146 -0.0751 1.5405 O.2 1 UNK -0.2879 7 C -1.7359 0.2978 -0.1642 C.3 1 UNK 0.0096 8 C1 -0.8677 -0.9558 0.0817 C.3 1 UNK -0.0263 9 C2 0.5079 -0.8884 -0.5996 C.3 1 UNK 0.0003 10 C3 1.2948 0.3483 -0.0439 C.3 1 UNK 0.1526 11 C4 -3.0409 -0.1252 0.5796 C.3 1 UNK 0.1340 12 C5 -1.8103 -2.1012 -0.2744 C.3 1 UNK -0.0436 13 C6 -0.9789 1.5042 0.4310 C.3 1 UNK -0.0151 14 C7 -3.1626 -1.6648 0.3458 C.3 1 UNK -0.0071 15 C8 0.4562 1.6595 -0.1228 C.3 1 UNK 0.0910 16 C9 2.7615 0.4278 -0.6252 C.3 1 UNK 0.0443 17 C10 1.2868 -2.1956 -0.3630 C.3 1 UNK -0.0432 18 C11 -2.0450 0.5449 -1.6667 C.3 1 UNK -0.0562 19 C12 2.7042 -2.1331 -0.9191 C.3 1 UNK -0.0301 20 C13 3.4292 -0.9294 -0.3736 C.2 1 UNK -0.0532 21 C14 -4.2444 0.7111 0.2568 C.2 1 UNK 0.1904 22 C15 -4.3296 -2.1380 -0.5153 C.3 1 UNK -0.0594 23 C16 2.8234 0.7153 -2.1430 C.3 1 UNK -0.0493 24 C17 3.5333 1.5529 0.0494 C.2 1 UNK -0.0674 25 C18 4.5660 -1.0842 0.3231 C.2 1 UNK -0.0148 26 C19 -5.5091 0.3904 1.0247 C.3 1 UNK 0.1052 27 C20 4.6646 1.4052 0.7458 C.2 1 UNK -0.0180 28 C21 5.2680 0.0712 0.9183 C.2 1 UNK 0.1787 29 H -2.1312 -0.4016 2.3171 H 1 UNK 0.2108 30 H1 1.3105 2.2666 -1.7882 H 1 UNK 0.2099 31 H2 -7.4503 0.4601 0.7516 H 1 UNK 0.2100 32 H3 -0.5251 -1.0817 1.0875 H 1 UNK 0.0311 33 H4 0.3830 -0.7731 -1.6560 H 1 UNK 0.0336 34 H5 -1.4725 -3.0216 0.1542 H 1 UNK 0.0272 35 H6 -1.8729 -2.2766 -1.3281 H 1 UNK 0.0272 36 H7 -0.9218 1.3793 1.4922 H 1 UNK 0.0297 37 H8 -1.5212 2.3850 0.1573 H 1 UNK 0.0297 38 H9 -3.3771 -2.1212 1.2895 H 1 UNK 0.0330 39 H10 0.9662 2.3586 0.5066 H 1 UNK 0.0626 40 H11 0.7649 -2.9984 -0.8406 H 1 UNK 0.0272 41 H12 1.3563 -2.3485 0.6937 H 1 UNK 0.0272 42 H13 -2.5692 -0.2980 -2.0663 H 1 UNK 0.0236 43 H14 -1.1284 0.6812 -2.2017 H 1 UNK 0.0236 44 H15 -2.6502 1.4216 -1.7668 H 1 UNK 0.0236 45 H16 2.6618 -2.0657 -1.9861 H 1 UNK 0.0310 46 H17 3.2311 -3.0176 -0.6276 H 1 UNK 0.0310 47 H18 -4.2279 -1.7404 -1.5035 H 1 UNK 0.0233 48 H19 -5.2495 -1.7984 -0.0871 H 1 UNK 0.0233 49 H20 -4.3299 -3.2071 -0.5593 H 1 UNK 0.0233 50 H21 2.2936 -0.0487 -2.6726 H 1 UNK 0.0242 51 H22 3.8446 0.7280 -2.4623 H 1 UNK 0.0242 52 H23 2.3749 1.6656 -2.3446 H 1 UNK 0.0242 53 H24 3.1520 2.5079 -0.0380 H 1 UNK 0.0583 54 H25 4.9581 -2.0309 0.4456 H 1 UNK 0.0656 55 H26 -5.5083 -0.6474 1.2853 H 1 UNK 0.0637 56 H27 -5.5384 0.9945 1.9074 H 1 UNK 0.0637 57 H28 5.1190 2.2311 1.1658 H 1 UNK 0.0653 @BOND 1 1 10 1 2 2 11 1 3 3 15 1 4 4 21 2 5 5 26 1 6 6 28 2 7 7 8 1 8 7 11 1 9 7 13 1 10 7 18 1 11 8 9 1 12 8 12 1 13 9 10 1 14 9 17 1 15 10 15 1 16 10 16 1 17 11 14 1 18 11 21 1 19 12 14 1 20 13 15 1 21 14 22 1 22 16 20 1 23 16 23 1 24 16 24 1 25 17 19 1 26 19 20 1 27 20 25 2 28 21 26 1 29 24 27 2 30 25 28 1 31 27 28 1 32 2 29 1 33 3 30 1 34 5 31 1 35 8 32 1 36 9 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 @MOLECULE FDBD00320 78 85 0 0 0 SMALL USER_CHARGES @ATOM 1 S 1.2897 7.8647 0.6812 S.2 1 UNK -0.0966 2 O 3.4874 -0.8319 -0.6894 O.3 1 UNK -0.3404 3 O1 7.7255 -0.0423 0.6054 O.3 1 UNK -0.4640 4 O2 3.1883 1.2089 0.4468 O.3 1 UNK -0.3405 5 O3 2.8152 4.6881 -0.7035 O.3 1 UNK -0.3382 6 O4 8.8745 -1.7507 1.5277 O.2 1 UNK -0.2505 7 O5 3.4962 0.5536 -3.1830 O.3 1 UNK -0.3841 8 O6 3.1456 4.6972 1.6509 O.3 1 UNK -0.3440 9 O7 2.3240 3.1996 -3.1472 O.3 1 UNK -0.3864 10 O8 1.0747 -5.1982 0.1498 O.3 1 UNK -0.4526 11 O9 2.7731 -6.8393 0.8446 O.3 1 UNK -0.4526 12 O10 9.5373 -7.1133 0.5862 O.3 1 UNK -0.4913 13 O11 8.9684 -3.8178 -2.8979 O.3 1 UNK -0.4913 14 O12 10.1832 -6.1205 -1.9252 O.3 1 UNK -0.5009 15 C 5.7537 -1.2207 0.1838 C.3 1 UNK 0.0375 16 C1 6.4755 -1.8845 1.3611 C.3 1 UNK 0.0758 17 C2 4.2365 -1.3819 0.4040 C.3 1 UNK 0.0938 18 C3 6.3221 -3.4170 1.3068 C.3 1 UNK 0.0233 19 C4 3.9130 -2.8754 0.5571 C.ar 1 UNK -0.0109 20 C5 4.8812 -3.8153 0.9644 C.ar 1 UNK -0.0298 21 C6 6.3418 0.1984 0.2815 C.3 1 UNK 0.0987 22 C7 7.8181 -1.2414 1.1916 C.2 1 UNK 0.3116 23 C8 3.6604 0.5871 -0.7609 C.3 1 UNK 0.1886 24 C9 7.3478 -4.1255 0.4230 C.ar 1 UNK -0.0320 25 C10 2.9309 1.1354 -2.0053 C.3 1 UNK 0.1341 26 C11 2.6097 3.2685 -0.7251 C.3 1 UNK 0.1187 27 C12 3.0895 2.6684 -2.0617 C.3 1 UNK 0.1144 28 C13 3.4212 2.6253 0.4200 C.3 1 UNK 0.1137 29 C14 2.6020 -3.2785 0.2721 C.ar 1 UNK -0.0102 30 C15 4.5629 -5.1742 1.0798 C.ar 1 UNK -0.0120 31 C16 2.3066 -4.6351 0.3949 C.ar 1 UNK 0.1666 32 C17 3.2543 -5.5512 0.7839 C.ar 1 UNK 0.1665 33 C18 2.9590 3.2775 1.7374 C.3 1 UNK 0.0798 34 C19 7.6748 -3.6452 -0.8467 C.ar 1 UNK -0.0123 35 C20 7.9715 -5.2792 0.9023 C.ar 1 UNK -0.0123 36 C21 2.3939 5.2399 0.5548 C.3 1 UNK 0.1921 37 C22 8.9153 -5.9530 0.1202 C.ar 1 UNK 0.1653 38 C23 8.6260 -4.3016 -1.6335 C.ar 1 UNK 0.1653 39 C24 1.3903 -6.5950 0.4404 C.3 1 UNK 0.2332 40 C25 9.2412 -5.4581 -1.1459 C.ar 1 UNK 0.2010 41 C26 2.5811 6.7514 0.5178 C.ar 1 UNK 0.0451 42 C27 3.8193 7.3753 0.3472 C.ar 1 UNK -0.0467 43 C28 3.6715 8.7713 0.3550 C.ar 1 UNK -0.0543 44 C29 2.3401 9.1661 0.5296 C.ar 1 UNK -0.0239 45 C30 9.1055 -7.5592 1.8781 C.3 1 UNK 0.0790 46 C31 8.3204 -2.5961 -3.2753 C.3 1 UNK 0.0790 47 H 3.3963 -0.4106 -3.1472 H 1 UNK 0.2101 48 H1 2.6354 2.8146 -3.9813 H 1 UNK 0.2100 49 H2 10.5974 -6.8960 -1.6012 H 1 UNK 0.2924 50 H3 5.8865 -1.6100 -0.8040 H 1 UNK 0.0370 51 H4 6.1208 -1.7407 2.3603 H 1 UNK 0.0427 52 H5 3.9598 -0.8489 1.2896 H 1 UNK 0.0651 53 H6 6.5396 -3.7663 2.2945 H 1 UNK 0.0405 54 H7 6.2500 0.7171 -0.6499 H 1 UNK 0.0701 55 H8 5.8420 0.8120 1.0017 H 1 UNK 0.0701 56 H9 4.7011 0.8171 -0.8550 H 1 UNK 0.0938 57 H10 1.8917 0.8872 -1.9478 H 1 UNK 0.0671 58 H11 1.5644 3.0726 -0.6076 H 1 UNK 0.0651 59 H12 4.1173 2.9212 -2.2184 H 1 UNK 0.0648 60 H13 4.4705 2.7811 0.2799 H 1 UNK 0.0647 61 H14 1.8828 -2.5974 -0.0176 H 1 UNK 0.0659 62 H15 5.2686 -5.8681 1.3721 H 1 UNK 0.0658 63 H16 1.9236 3.0617 1.8997 H 1 UNK 0.0588 64 H17 3.5328 2.8882 2.5523 H 1 UNK 0.0588 65 H18 7.2099 -2.7976 -1.2078 H 1 UNK 0.0658 66 H19 7.7343 -5.6374 1.8406 H 1 UNK 0.0658 67 H20 1.3648 4.9878 0.7041 H 1 UNK 0.0970 68 H21 1.1941 -7.1707 -0.4399 H 1 UNK 0.1166 69 H22 0.7791 -6.8751 1.2728 H 1 UNK 0.1166 70 H23 4.7169 6.8794 0.2316 H 1 UNK 0.0627 71 H24 4.4564 9.4322 0.2444 H 1 UNK 0.0623 72 H25 2.0363 10.1519 0.5617 H 1 UNK 0.0693 73 H26 9.6372 -8.4487 2.1445 H 1 UNK 0.0660 74 H27 8.0559 -7.7654 1.8518 H 1 UNK 0.0660 75 H28 9.3011 -6.7964 2.6025 H 1 UNK 0.0660 76 H29 8.6449 -2.3076 -4.2532 H 1 UNK 0.0660 77 H30 8.5723 -1.8276 -2.5747 H 1 UNK 0.0660 78 H31 7.2603 -2.7412 -3.2796 H 1 UNK 0.0660 @BOND 1 41 1 ar 2 1 44 ar 3 3 21 1 4 22 3 1 5 23 4 1 6 4 28 1 7 26 5 1 8 5 36 1 9 22 6 2 10 33 8 1 11 8 36 1 12 31 10 1 13 10 39 1 14 32 11 1 15 11 39 1 16 37 12 1 17 12 45 1 18 38 13 1 19 13 46 1 20 40 14 1 21 16 15 1 22 15 17 1 23 15 21 1 24 18 16 1 25 16 22 1 26 17 2 1 27 19 17 1 28 18 20 1 29 24 18 1 30 20 19 ar 31 19 29 ar 32 20 30 ar 33 2 23 1 34 23 25 1 35 24 34 ar 36 35 24 ar 37 25 7 1 38 25 27 1 39 27 26 1 40 28 26 1 41 27 9 1 42 28 33 1 43 29 31 ar 44 30 32 ar 45 32 31 ar 46 34 38 ar 47 37 35 ar 48 36 41 1 49 37 40 ar 50 38 40 ar 51 41 42 ar 52 42 43 ar 53 43 44 ar 54 7 47 1 55 9 48 1 56 14 49 1 57 15 50 1 58 16 51 1 59 17 52 1 60 18 53 1 61 21 54 1 62 21 55 1 63 23 56 1 64 25 57 1 65 26 58 1 66 27 59 1 67 28 60 1 68 29 61 1 69 30 62 1 70 33 63 1 71 33 64 1 72 34 65 1 73 35 66 1 74 36 67 1 75 39 68 1 76 39 69 1 77 42 70 1 78 43 71 1 79 44 72 1 80 45 73 1 81 45 74 1 82 45 75 1 83 46 76 1 84 46 77 1 85 46 78 1 @MOLECULE FDBD00321 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0549 1.0714 -0.3316 O.3 1 UNK -0.3431 2 O1 4.1993 1.7441 -1.0960 O.3 1 UNK -0.3454 3 O2 3.0846 -1.2476 0.9420 O.3 1 UNK -0.3806 4 O3 5.3685 2.7328 2.2377 O.3 1 UNK -0.3836 5 O4 -0.7180 1.6192 -1.4691 O.3 1 UNK -0.5057 6 O5 -1.2125 -3.3507 0.8800 O.3 1 UNK -0.5057 7 O6 4.3811 -3.0702 -1.4649 O.2 1 UNK -0.2919 8 O7 4.9370 -4.9246 0.3982 O.3 1 UNK -0.3874 9 O8 -3.1906 1.9450 -1.0891 O.2 1 UNK -0.2864 10 O9 -3.6635 -2.8617 1.1954 O.2 1 UNK -0.2865 11 O10 -5.6918 2.4244 -0.8005 O.3 1 UNK -0.4944 12 N 3.2594 4.7302 1.6999 N.4 1 UNK 0.2228 13 C 1.5905 0.0887 -1.2550 C.3 1 UNK 0.0934 14 C1 2.6768 -1.9585 -0.2201 C.3 1 UNK 0.1325 15 C2 2.6408 -1.0146 -1.4241 C.3 1 UNK 0.0141 16 C3 1.3148 -2.6248 -0.0004 C.3 1 UNK 0.0123 17 C4 0.2626 -0.4254 -0.7572 C.ar 1 UNK 0.0302 18 C5 0.1405 -1.6828 -0.1415 C.ar 1 UNK 0.0070 19 C6 2.8155 2.0799 -0.9893 C.3 1 UNK 0.1655 20 C7 2.6410 3.4134 -0.2659 C.3 1 UNK 0.0439 21 C8 3.3292 3.3954 1.1027 C.3 1 UNK 0.0093 22 C9 4.7877 2.9401 0.9535 C.3 1 UNK 0.1234 23 C10 4.8597 1.6236 0.1665 C.3 1 UNK 0.0900 24 C11 -0.8734 0.3927 -0.8837 C.ar 1 UNK 0.1345 25 C12 3.7249 -3.0151 -0.4260 C.2 1 UNK 0.1900 26 C13 -1.1186 -2.1095 0.3132 C.ar 1 UNK 0.1322 27 C14 -2.1217 -0.0376 -0.4200 C.ar 1 UNK 0.0784 28 C15 -2.2447 -1.2898 0.1772 C.ar 1 UNK 0.0782 29 C16 6.3035 1.2151 -0.1139 C.3 1 UNK -0.0359 30 C17 3.9203 -3.9960 0.7105 C.3 1 UNK 0.1051 31 C18 -3.3000 0.8412 -0.5700 C.2 1 UNK 0.2016 32 C19 -3.5561 -1.7619 0.6671 C.2 1 UNK 0.1982 33 C20 -4.6131 0.3683 -0.0858 C.ar 1 UNK 0.0748 34 C21 -4.7368 -0.8881 0.5107 C.ar 1 UNK 0.0367 35 C22 -5.7392 1.1879 -0.2278 C.ar 1 UNK 0.1316 36 C23 -5.9868 -1.3254 0.9651 C.ar 1 UNK -0.0500 37 C24 -6.9831 0.7481 0.2260 C.ar 1 UNK -0.0192 38 C25 -7.1066 -0.5057 0.8214 C.ar 1 UNK -0.0576 39 C26 -5.4361 3.5284 0.0646 C.3 1 UNK 0.0788 40 H 2.4443 -0.5441 1.1320 H 1 UNK 0.2108 41 H1 5.3300 3.5575 2.7469 H 1 UNK 0.2102 42 H2 0.1260 1.8896 -1.7734 H 1 UNK 0.2922 43 H3 -0.4485 -3.8867 0.9634 H 1 UNK 0.2922 44 H4 5.0475 -5.5436 1.1368 H 1 UNK 0.2100 45 H5 2.2832 5.0120 1.7894 H 1 UNK 0.1998 46 H6 3.7520 5.3955 1.1040 H 1 UNK 0.1998 47 H7 3.6943 4.7131 2.6224 H 1 UNK 0.1998 48 H8 1.4438 0.5062 -2.2292 H 1 UNK 0.0649 49 H9 3.6034 -0.5613 -1.5370 H 1 UNK 0.0326 50 H10 2.3811 -1.5896 -2.2883 H 1 UNK 0.0326 51 H11 1.2977 -3.0387 0.9862 H 1 UNK 0.0347 52 H12 1.2078 -3.3697 -0.7611 H 1 UNK 0.0347 53 H13 2.4430 2.1613 -1.9891 H 1 UNK 0.0912 54 H14 1.5967 3.6022 -0.1290 H 1 UNK 0.0370 55 H15 3.0887 4.1824 -0.8602 H 1 UNK 0.0370 56 H16 2.8285 2.7027 1.7464 H 1 UNK 0.0878 57 H17 5.3230 3.7033 0.4283 H 1 UNK 0.0676 58 H18 4.3805 0.8846 0.7740 H 1 UNK 0.0622 59 H19 6.7733 1.9601 -0.7215 H 1 UNK 0.0255 60 H20 6.3153 0.2765 -0.6275 H 1 UNK 0.0255 61 H21 6.8339 1.1224 0.8107 H 1 UNK 0.0255 62 H22 4.1942 -3.4593 1.5947 H 1 UNK 0.0637 63 H23 3.0050 -4.5275 0.8678 H 1 UNK 0.0637 64 H24 -6.0798 -2.2537 1.4062 H 1 UNK 0.0625 65 H25 -7.8130 1.3523 0.1205 H 1 UNK 0.0654 66 H26 -8.0278 -0.8284 1.1566 H 1 UNK 0.0619 67 H27 -5.4249 4.4335 -0.5060 H 1 UNK 0.0660 68 H28 -4.4875 3.3956 0.5415 H 1 UNK 0.0660 69 H29 -6.2040 3.5847 0.8076 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 19 1 3 2 19 1 4 2 23 1 5 3 14 1 6 4 22 1 7 5 24 1 8 6 26 1 9 7 25 2 10 8 30 1 11 9 31 2 12 10 32 2 13 11 35 1 14 11 39 1 15 12 21 1 16 13 15 1 17 13 17 1 18 14 15 1 19 14 16 1 20 14 25 1 21 16 18 1 22 17 18 ar 23 17 24 ar 24 18 26 ar 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 29 1 30 24 27 ar 31 25 30 1 32 26 28 ar 33 27 28 ar 34 27 31 1 35 28 32 1 36 31 33 1 37 32 34 1 38 33 34 ar 39 33 35 ar 40 34 36 ar 41 35 37 ar 42 36 38 ar 43 37 38 ar 44 3 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 8 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 19 53 1 58 20 54 1 59 20 55 1 60 21 56 1 61 22 57 1 62 23 58 1 63 29 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 36 64 1 69 37 65 1 70 38 66 1 71 39 67 1 72 39 68 1 73 39 69 1 @MOLECULE FDBD00322 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.6487 1.8392 0.5707 Cl 1 UNK -0.0945 2 Cl1 -6.1225 -0.7375 -0.7207 Cl 1 UNK -0.0945 3 O -0.6465 0.9864 1.8314 O.3 1 UNK -0.3853 4 O1 -1.2419 -2.7009 -0.3042 O.3 1 UNK -0.3931 5 O2 -3.5739 0.8392 -1.5011 O.2 1 UNK -0.2729 6 O3 5.9774 -0.5362 -0.0210 O.2 1 UNK -0.3961 7 O4 5.4962 1.2406 -1.2171 O.2 1 UNK -0.1300 8 N -2.6655 -0.2485 0.3337 N.am 1 UNK -0.3052 9 N1 5.1525 0.3025 -0.4580 N.4 1 UNK 0.0059 10 C -1.2974 -0.2614 -0.1484 C.3 1 UNK 0.0762 11 C1 -0.3259 -0.1677 1.0478 C.3 1 UNK 0.1006 12 C2 1.1271 -0.0428 0.6493 C.ar 1 UNK -0.0172 13 C3 -1.0827 -1.4926 -1.0366 C.3 1 UNK 0.0653 14 C4 2.0423 -0.9644 1.1287 C.ar 1 UNK -0.0539 15 C5 1.5126 0.9908 -0.1878 C.ar 1 UNK -0.0539 16 C6 -3.6981 0.3097 -0.3977 C.2 1 UNK 0.2462 17 C7 3.3828 -0.8493 0.7604 C.ar 1 UNK -0.0313 18 C8 2.8530 1.1061 -0.5562 C.ar 1 UNK -0.0313 19 C9 3.7882 0.1858 -0.0822 C.ar 1 UNK 0.1216 20 C10 -5.0290 0.2009 0.3090 C.3 1 UNK 0.1830 21 H -1.5754 0.9421 2.1071 H 1 UNK 0.2103 22 H1 -1.0998 -3.4577 -0.8941 H 1 UNK 0.2095 23 H2 6.8812 -0.4727 -0.2599 H 1 UNK 0.3292 24 H3 -2.8655 -0.6502 1.2100 H 1 UNK 0.1492 25 H4 -1.0953 0.5914 -0.7622 H 1 UNK 0.0550 26 H5 -0.4450 -1.0824 1.5900 H 1 UNK 0.0663 27 H6 -1.7955 -1.4737 -1.8344 H 1 UNK 0.0576 28 H7 -0.0829 -1.4609 -1.4164 H 1 UNK 0.0576 29 H8 1.7361 -1.7281 1.7516 H 1 UNK 0.0622 30 H9 0.8159 1.6683 -0.5352 H 1 UNK 0.0622 31 H10 4.0746 -1.5300 1.1113 H 1 UNK 0.0640 32 H11 3.1529 1.8721 -1.1793 H 1 UNK 0.0640 33 H12 -4.9382 -0.2897 1.2556 H 1 UNK 0.0732 @BOND 1 1 20 1 2 2 20 1 3 3 11 1 4 4 13 1 5 5 16 2 6 6 9 1 7 7 9 2 8 8 10 1 9 8 16 am 10 9 19 1 11 10 11 1 12 10 13 1 13 11 12 1 14 12 14 ar 15 12 15 ar 16 14 17 ar 17 15 18 ar 18 16 20 1 19 17 19 ar 20 18 19 ar 21 3 21 1 22 4 22 1 23 6 23 1 24 8 24 1 25 10 25 1 26 11 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 17 31 1 32 18 32 1 33 20 33 1 @MOLECULE FDBD00323 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3874 -1.1002 0.9641 S.O 1 UNK 0.1407 2 F 5.0313 2.5202 0.0806 F 1 UNK -0.1671 3 F1 6.9569 1.8860 -0.7246 F 1 UNK -0.1671 4 F2 6.4371 1.4396 1.3505 F 1 UNK -0.1671 5 O 4.2561 -0.1001 0.5467 O.3 1 UNK -0.4827 6 O1 -1.5804 -2.5915 0.9118 O.2 1 UNK -0.2447 7 N -4.1697 -0.8320 0.9604 N.4 1 UNK -0.2291 8 N1 -3.0832 0.7106 -0.2145 N.4 1 UNK -0.2291 9 N2 1.1339 -2.3469 -1.0289 N.3 1 UNK -0.2585 10 C -0.4846 -0.6308 -0.5366 C.3 1 UNK 0.0775 11 C1 0.9344 -1.1198 -0.5062 C.3 1 UNK 0.0604 12 C2 1.9286 -0.3249 0.0317 C.3 1 UNK 0.0134 13 C3 -2.9581 -0.3583 0.5399 C.3 1 UNK 0.3479 14 C4 -5.1414 -0.0144 0.4428 C.3 1 UNK 0.1735 15 C5 -4.4380 0.9403 -0.2864 C.3 1 UNK 0.1735 16 C6 3.2254 -0.8267 0.0331 C.3 1 UNK 0.1270 17 C7 1.6340 1.0247 0.5938 C.3 1 UNK -0.0345 18 C8 -6.5329 -0.0278 0.5465 C.3 1 UNK -0.0110 19 C9 3.4776 -2.0877 -0.4958 C.3 1 UNK -0.0015 20 C10 -5.1486 1.9492 -0.9583 C.3 1 UNK -0.0110 21 C11 2.4070 -2.8014 -1.0100 C.3 1 UNK 0.0314 22 C12 -7.2241 0.9836 -0.1286 C.3 1 UNK -0.0575 23 C13 -6.5462 1.9555 -0.8681 C.3 1 UNK -0.0575 24 C14 5.3252 0.2256 -0.3397 C.3 1 UNK 0.1842 25 C15 5.9470 1.5270 0.0959 C.3 1 UNK 0.4236 26 H -4.3181 -1.6193 1.5325 H 1 UNK 0.3120 27 H1 -2.3637 1.2335 -0.6366 H 1 UNK 0.3120 28 H2 -0.4821 0.4359 -0.6205 H 1 UNK 0.0471 29 H3 -0.9745 -1.0800 -1.3751 H 1 UNK 0.0471 30 H4 0.5878 1.2289 0.5014 H 1 UNK 0.0279 31 H5 2.1906 1.7640 0.0567 H 1 UNK 0.0279 32 H6 1.9123 1.0494 1.6267 H 1 UNK 0.0279 33 H7 -7.0278 -0.7487 1.0945 H 1 UNK 0.0661 34 H8 4.4322 -2.4797 -0.5051 H 1 UNK 0.0669 35 H9 -4.6519 2.6693 -1.5059 H 1 UNK 0.0661 36 H10 2.5929 -3.7375 -1.4027 H 1 UNK 0.0831 37 H11 -8.2545 1.0123 -0.0794 H 1 UNK 0.0619 38 H12 -7.0835 2.6895 -1.3555 H 1 UNK 0.0619 39 H13 4.9473 0.3247 -1.3358 H 1 UNK 0.0788 40 H14 6.0611 -0.5509 -0.3179 H 1 UNK 0.0788 @BOND 1 1 6 2 2 1 10 1 3 1 13 1 4 2 25 1 5 3 25 1 6 4 25 1 7 5 16 1 8 5 24 1 9 7 13 1 10 7 14 1 11 8 13 1 12 8 15 1 13 9 11 1 14 9 21 1 15 10 11 1 16 11 12 1 17 12 16 1 18 12 17 1 19 14 15 1 20 14 18 1 21 15 20 1 22 16 19 1 23 18 22 1 24 19 21 1 25 20 23 1 26 22 23 1 27 24 25 1 28 7 26 1 29 8 27 1 30 10 28 1 31 10 29 1 32 17 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 24 40 1 @MOLECULE FDBD00324 55 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5253 -1.0804 0.4009 O.3 1 UNK -0.4217 2 O1 -1.9348 1.0163 -0.7584 O.3 1 UNK -0.4217 3 O2 3.7740 1.4944 1.7664 O.3 1 UNK -0.3819 4 O3 0.9431 -2.1856 -1.0338 O.2 1 UNK -0.2498 5 O4 -2.3625 1.8542 1.3761 O.2 1 UNK -0.2498 6 N 5.8426 0.6568 -0.0552 N.4 1 UNK 0.2269 7 C -0.7622 -3.4806 0.1506 C.3 1 UNK 0.0598 8 C1 -4.2234 1.2472 -0.0924 C.3 1 UNK 0.0598 9 C2 2.1158 1.4234 0.0576 C.ar 1 UNK -0.0104 10 C3 3.5705 1.5744 0.3493 C.3 1 UNK 0.1198 11 C4 -0.6593 -3.6775 1.6717 C.3 1 UNK -0.0499 12 C5 -0.1428 -4.6959 -0.5520 C.3 1 UNK -0.0499 13 C6 -2.2401 -3.3331 -0.2342 C.3 1 UNK -0.0499 14 C7 0.0005 -2.2125 -0.2513 C.2 1 UNK 0.3179 15 C8 -4.5242 2.0916 -1.3413 C.3 1 UNK -0.0499 16 C9 -5.1186 1.7245 1.0588 C.3 1 UNK -0.0499 17 C10 -4.4982 -0.2284 -0.4102 C.3 1 UNK -0.0499 18 C11 -2.7507 1.4213 0.2974 C.2 1 UNK 0.3179 19 C12 0.1017 0.0895 0.0943 C.ar 1 UNK 0.1741 20 C13 -0.5720 1.1447 -0.4807 C.ar 1 UNK 0.1738 21 C14 1.4625 0.2305 0.3667 C.ar 1 UNK -0.0097 22 C15 4.4210 0.4976 -0.3533 C.3 1 UNK -0.0030 23 C16 1.4085 2.4755 -0.5241 C.ar 1 UNK -0.0522 24 C17 0.0477 2.3344 -0.7969 C.ar 1 UNK -0.0152 25 C18 6.6261 -0.3823 -0.7060 C.3 1 UNK -0.0448 26 H 3.2389 2.1719 2.2086 H 1 UNK 0.2105 27 H1 5.9814 0.5980 0.9536 H 1 UNK 0.2012 28 H2 6.1502 1.5648 -0.4034 H 1 UNK 0.2012 29 H3 3.8840 2.5263 -0.0256 H 1 UNK 0.0698 30 H4 -1.1911 -4.5621 1.9536 H 1 UNK 0.0240 31 H5 -1.0844 -2.8316 2.1704 H 1 UNK 0.0240 32 H6 0.3692 -3.7758 1.9499 H 1 UNK 0.0240 33 H7 -0.6756 -5.5802 -0.2710 H 1 UNK 0.0240 34 H8 0.8830 -4.7905 -0.2629 H 1 UNK 0.0240 35 H9 -0.2039 -4.5644 -1.6121 H 1 UNK 0.0240 36 H10 -2.7718 -4.2182 0.0465 H 1 UNK 0.0240 37 H11 -2.3207 -3.1887 -1.2913 H 1 UNK 0.0240 38 H12 -2.6585 -2.4895 0.2739 H 1 UNK 0.0240 39 H13 -5.5517 1.9710 -1.6144 H 1 UNK 0.0240 40 H14 -3.9004 1.7691 -2.1486 H 1 UNK 0.0240 41 H15 -4.3299 3.1224 -1.1302 H 1 UNK 0.0240 42 H16 -6.1460 1.6026 0.7858 H 1 UNK 0.0240 43 H17 -4.9227 2.7573 1.2583 H 1 UNK 0.0240 44 H18 -4.9114 1.1464 1.9350 H 1 UNK 0.0240 45 H19 -5.5260 -0.3493 -0.6821 H 1 UNK 0.0240 46 H20 -4.2849 -0.8247 0.4523 H 1 UNK 0.0240 47 H21 -3.8753 -0.5403 -1.2224 H 1 UNK 0.0240 48 H22 1.9859 -0.5479 0.7970 H 1 UNK 0.0659 49 H23 4.1024 -0.4683 -0.0208 H 1 UNK 0.0843 50 H24 4.2866 0.6013 -1.4098 H 1 UNK 0.0843 51 H25 1.8918 3.3582 -0.7527 H 1 UNK 0.0622 52 H26 -0.4849 3.1064 -1.2274 H 1 UNK 0.0656 53 H27 6.3131 -1.3412 -0.3492 H 1 UNK 0.0777 54 H28 7.6628 -0.2397 -0.4829 H 1 UNK 0.0777 55 H29 6.4785 -0.3301 -1.7645 H 1 UNK 0.0777 @BOND 1 1 14 1 2 1 19 1 3 2 18 1 4 2 20 1 5 3 10 1 6 4 14 2 7 5 18 2 8 6 22 1 9 6 25 1 10 7 11 1 11 7 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 8 17 1 17 8 18 1 18 9 10 1 19 9 21 ar 20 9 23 ar 21 10 22 1 22 19 20 ar 23 19 21 ar 24 20 24 ar 25 23 24 ar 26 3 26 1 27 6 27 1 28 6 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 12 35 1 36 13 36 1 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0.1813 0.1620 C.ar 1 UNK 0.2790 18 C11 4.9950 -1.7893 0.3288 C.ar 1 UNK 0.0166 19 C12 -4.3517 0.1445 -1.0985 C.2 1 UNK 0.1634 20 C13 7.5544 -0.5367 0.2678 C.ar 1 UNK 0.0161 21 C14 6.1704 -2.5410 0.4378 C.ar 1 UNK -0.0551 22 C15 7.4365 -1.9213 0.4076 C.ar 1 UNK -0.0551 23 C16 -5.6460 0.0128 -0.3705 C.ar 1 UNK 0.0176 24 C17 -6.2902 -1.2043 -0.3821 C.ar 1 UNK -0.0486 25 C18 -6.1503 1.1133 0.2861 C.ar 1 UNK -0.0486 26 C19 -7.5019 -1.3272 0.2980 C.ar 1 UNK -0.0258 27 C20 -7.3621 0.9905 0.9660 C.ar 1 UNK -0.0258 28 C21 -8.0379 -0.2297 0.9718 C.ar 1 UNK 0.1234 29 H 0.0872 0.8551 -1.1121 H 1 UNK 0.2037 30 H1 6.9416 2.2185 -0.0340 H 1 UNK 0.4543 31 H2 0.4755 0.4462 1.7430 H 1 UNK 0.0820 32 H3 -0.1124 1.9211 0.9995 H 1 UNK 0.0820 33 H4 2.3754 1.8396 1.5158 H 1 UNK 0.0425 34 H5 1.9137 2.2813 -0.1357 H 1 UNK 0.0425 35 H6 0.5123 -1.3725 -1.4142 H 1 UNK 0.0863 36 H7 0.5286 -1.6034 0.3496 H 1 UNK 0.0863 37 H8 -1.9742 0.8819 0.0469 H 1 UNK 0.0815 38 H9 -1.5488 -0.6697 0.7425 H 1 UNK 0.0815 39 H10 2.8804 -1.4833 -0.7775 H 1 UNK 0.0687 40 H11 -1.4185 -1.6422 -1.4942 H 1 UNK 0.0321 41 H12 -1.8567 -0.0725 -2.1795 H 1 UNK 0.0321 42 H13 -3.5916 -1.6883 -0.3518 H 1 UNK 0.0347 43 H14 -3.7406 -1.5901 -2.1190 H 1 UNK 0.0347 44 H15 4.0665 -2.2392 0.3508 H 1 UNK 0.0685 45 H16 8.4760 -0.0728 0.2448 H 1 UNK 0.0685 46 H17 6.1094 -3.5659 0.5420 H 1 UNK 0.0620 47 H18 8.2878 -2.4988 0.4899 H 1 UNK 0.0620 48 H19 -5.8845 -2.0096 -0.8841 H 1 UNK 0.0625 49 H20 -5.6417 2.0112 0.2753 H 1 UNK 0.0625 50 H21 -8.0018 -2.2300 0.3027 H 1 UNK 0.0646 51 H22 -7.7586 1.8024 1.4647 H 1 UNK 0.0646 @BOND 1 1 28 1 2 2 16 2 3 3 19 2 4 4 7 1 5 4 9 1 6 4 11 1 7 5 10 1 8 5 14 ar 9 5 16 ar 10 6 16 ar 11 6 17 ar 12 7 8 1 13 8 10 1 14 9 12 1 15 10 12 2 16 11 13 1 17 13 15 1 18 14 17 ar 19 14 18 ar 20 15 19 1 21 17 20 ar 22 18 21 ar 23 19 23 1 24 20 22 ar 25 21 22 ar 26 23 24 ar 27 23 25 ar 28 24 26 ar 29 25 27 ar 30 26 28 ar 31 27 28 ar 32 4 29 1 33 6 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 11 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-4.4040 1.5710 -0.3892 C.2 1 UNK 0.0897 19 C9 2.3093 -0.7591 -0.2258 C.ar 1 UNK 0.1307 20 C10 1.8017 0.4555 0.2026 C.ar 1 UNK -0.0026 21 C11 3.6685 -0.9539 -0.4023 C.ar 1 UNK -0.0026 22 C12 4.5469 0.0980 -0.1425 C.ar 1 UNK 0.0592 23 C13 2.6802 1.5074 0.4622 C.ar 1 UNK 0.0592 24 C14 4.0527 1.3287 0.2896 C.ar 1 UNK 0.1432 25 H 5.8349 2.2390 0.4279 H 1 UNK 0.2922 26 H1 -5.7220 -0.0298 2.1684 H 1 UNK 0.2001 27 H2 -6.4041 0.3659 0.7012 H 1 UNK 0.2001 28 H3 -5.8765 1.5685 1.7258 H 1 UNK 0.2001 29 H4 -4.5815 -1.0136 -0.6459 H 1 UNK 0.0372 30 H5 -4.4139 -1.5219 1.0437 H 1 UNK 0.0372 31 H6 -3.5950 0.8413 1.4450 H 1 UNK 0.0918 32 H7 -2.2789 -1.7632 2.0505 H 1 UNK 0.0632 33 H8 -2.6148 -0.4985 -1.9373 H 1 UNK 0.0632 34 H9 0.7851 0.5812 0.3284 H 1 UNK 0.0666 35 H10 4.0277 -1.8669 -0.7224 H 1 UNK 0.0666 @BOND 1 1 16 1 2 2 17 1 3 3 22 1 4 4 23 1 5 5 15 1 6 5 19 1 7 6 18 ar 8 7 18 ar 9 8 24 1 10 9 11 1 11 10 11 1 12 10 12 1 13 11 18 1 14 12 13 ar 15 12 14 ar 16 13 17 ar 17 14 16 ar 18 15 16 ar 19 15 17 ar 20 19 20 ar 21 19 21 ar 22 20 23 ar 23 21 22 ar 24 22 24 ar 25 23 24 ar 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 20 34 1 36 21 35 1 @MOLECULE FDBD00327 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6873 -1.6258 -0.1083 O.3 1 UNK -0.3399 2 O1 3.0909 -0.2523 -0.7640 O.3 1 UNK -0.3347 3 O2 0.0292 -1.6365 -2.3674 O.3 1 UNK -0.3405 4 O3 -3.2602 -0.4652 -1.5445 O.3 1 UNK -0.3377 5 O4 1.1014 -4.4369 0.4722 O.3 1 UNK -0.3835 6 O5 3.4890 1.5281 0.7137 O.3 1 UNK -0.3351 7 O6 -3.4599 0.6107 0.5379 O.3 1 UNK -0.3351 8 O7 -2.3961 -3.0607 -1.3061 O.3 1 UNK -0.3841 9 O8 1.0095 3.5089 -0.9714 O.3 1 UNK -0.3834 10 O9 4.4798 4.2029 -0.2159 O.3 1 UNK -0.3862 11 O10 -6.3329 -1.3596 1.2973 O.3 1 UNK -0.3834 12 O11 0.0102 0.2805 -4.4365 O.3 1 UNK -0.3924 13 O12 -5.7796 2.2473 1.2883 O.3 1 UNK -0.3862 14 N 5.2881 -0.7104 1.0774 N.4 1 UNK 0.2228 15 N1 3.2338 -4.9543 2.3523 N.4 1 UNK 0.2228 16 N2 4.1577 1.9688 -2.1306 N.4 1 UNK 0.2263 17 N3 -5.6467 1.0334 -1.4125 N.4 1 UNK 0.2263 18 N4 1.5327 4.0299 2.6444 N.4 1 UNK 0.2204 19 N5 -1.9271 1.3555 2.7548 N.4 1 UNK 0.2204 20 C 1.9718 -2.2525 -0.0389 C.3 1 UNK 0.1242 21 C1 2.9937 -1.1711 0.3282 C.3 1 UNK 0.1330 22 C2 4.3782 -1.7641 0.6209 C.3 1 UNK 0.0104 23 C3 1.9186 -3.3850 0.9930 C.3 1 UNK 0.1264 24 C4 3.3128 -3.9582 1.2801 C.3 1 UNK 0.0100 25 C5 4.2970 -2.8585 1.6885 C.3 1 UNK 0.0381 26 C6 -0.1409 -2.2571 -1.0775 C.3 1 UNK 0.1885 27 C7 -1.8846 -0.7087 -1.3418 C.3 1 UNK 0.1207 28 C8 -1.5994 -2.0499 -0.6965 C.3 1 UNK 0.1345 29 C9 -1.1281 -0.8314 -2.6544 C.3 1 UNK 0.1135 30 C10 2.6899 1.0603 -0.3715 C.3 1 UNK 0.2061 31 C11 2.7984 2.0021 -1.5801 C.3 1 UNK 0.0568 32 C12 2.4208 3.4350 -1.1735 C.3 1 UNK 0.1305 33 C13 -3.9780 -0.4126 -0.3135 C.3 1 UNK 0.2059 34 C14 3.1240 3.8868 0.1121 C.3 1 UNK 0.1176 35 C15 3.1272 2.8187 1.2200 C.3 1 UNK 0.1296 36 C16 -5.4706 -0.1762 -0.6022 C.3 1 UNK 0.0568 37 C17 -6.2554 -0.0568 0.7147 C.3 1 UNK 0.1305 38 C18 -0.6920 0.5063 -3.2252 C.3 1 UNK 0.0730 39 C19 -5.5837 0.8999 1.7109 C.3 1 UNK 0.1176 40 C20 -4.0780 0.6107 1.8309 C.3 1 UNK 0.1296 41 C21 1.8228 2.7518 2.0122 C.3 1 UNK -0.0058 42 C22 -3.3517 1.6462 2.6825 C.3 1 UNK -0.0058 43 H 0.2139 -4.0938 0.2839 H 1 UNK 0.2102 44 H1 -2.2086 -3.9159 -0.8885 H 1 UNK 0.2101 45 H2 0.5520 3.2253 -1.7784 H 1 UNK 0.2102 46 H3 4.4950 4.8761 -0.9141 H 1 UNK 0.2100 47 H4 -6.7565 -1.9686 0.6723 H 1 UNK 0.2102 48 H5 0.2933 1.1301 -4.8093 H 1 UNK 0.2095 49 H6 -6.7297 2.4277 1.2132 H 1 UNK 0.2100 50 H7 5.3447 0.0207 0.3684 H 1 UNK 0.1998 51 H8 6.2154 -1.1058 1.2328 H 1 UNK 0.1998 52 H9 4.9377 -0.3126 1.9488 H 1 UNK 0.1998 53 H10 2.5792 -5.6897 2.0856 H 1 UNK 0.1998 54 H11 2.9107 -4.5061 3.2097 H 1 UNK 0.1998 55 H12 4.1565 -5.3604 2.5078 H 1 UNK 0.1998 56 H13 4.3939 1.0126 -2.3956 H 1 UNK 0.2000 57 H14 4.8178 2.2994 -1.4268 H 1 UNK 0.2000 58 H15 4.2066 2.5713 -2.9522 H 1 UNK 0.2000 59 H16 -5.1212 0.9399 -2.2817 H 1 UNK 0.2000 60 H17 -5.3051 1.8427 -0.8940 H 1 UNK 0.2000 61 H18 -6.6363 1.1590 -1.6254 H 1 UNK 0.2000 62 H19 0.6591 3.9605 3.1663 H 1 UNK 0.1995 63 H20 1.4447 4.7511 1.9285 H 1 UNK 0.1995 64 H21 2.2909 4.2739 3.2815 H 1 UNK 0.1995 65 H22 -1.4649 2.0608 3.3286 H 1 UNK 0.1995 66 H23 -1.5296 1.3674 1.8155 H 1 UNK 0.1995 67 H24 -1.7887 0.4346 3.1709 H 1 UNK 0.1995 68 H25 2.2586 -2.6899 -0.9724 H 1 UNK 0.0653 69 H26 2.6613 -0.6783 1.2179 H 1 UNK 0.0681 70 H27 4.7484 -2.1969 -0.2849 H 1 UNK 0.0878 71 H28 1.5203 -2.9884 1.9035 H 1 UNK 0.0677 72 H29 3.6675 -4.4154 0.3801 H 1 UNK 0.0878 73 H30 3.9715 -2.4235 2.6103 H 1 UNK 0.0377 74 H31 5.2671 -3.2961 1.7998 H 1 UNK 0.0377 75 H32 0.1240 -3.2931 -1.1153 H 1 UNK 0.0938 76 H33 -1.5833 0.1194 -0.7349 H 1 UNK 0.0651 77 H34 -1.8000 -2.0871 0.3539 H 1 UNK 0.0671 78 H35 -1.7679 -1.2646 -3.3946 H 1 UNK 0.0647 79 H36 1.6741 1.0363 -0.0361 H 1 UNK 0.0970 80 H37 2.1167 1.6707 -2.3354 H 1 UNK 0.0927 81 H38 2.7352 4.0832 -1.9646 H 1 UNK 0.0679 82 H39 -3.8614 -1.3461 0.1962 H 1 UNK 0.0970 83 H40 2.5850 4.7288 0.4935 H 1 UNK 0.0649 84 H41 3.8806 3.1314 1.9125 H 1 UNK 0.0678 85 H42 -5.8500 -1.0126 -1.1512 H 1 UNK 0.0927 86 H43 -7.2249 0.3406 0.4979 H 1 UNK 0.0679 87 H44 -1.5523 1.1132 -3.4162 H 1 UNK 0.0584 88 H45 -0.0575 1.0098 -2.5261 H 1 UNK 0.0584 89 H46 -6.0315 0.7513 2.6713 H 1 UNK 0.0649 90 H47 -3.9989 -0.3489 2.2976 H 1 UNK 0.0678 91 H48 1.0224 2.4997 1.3484 H 1 UNK 0.0840 92 H49 1.9241 2.0084 2.7751 H 1 UNK 0.0840 93 H50 -3.4897 2.6147 2.2491 H 1 UNK 0.0840 94 H51 -3.7562 1.6177 3.6727 H 1 UNK 0.0840 @BOND 1 1 20 1 2 1 26 1 3 2 21 1 4 2 30 1 5 3 26 1 6 3 29 1 7 4 27 1 8 4 33 1 9 5 23 1 10 6 30 1 11 6 35 1 12 7 33 1 13 7 40 1 14 8 28 1 15 9 32 1 16 10 34 1 17 11 37 1 18 12 38 1 19 13 39 1 20 14 22 1 21 15 24 1 22 16 31 1 23 17 36 1 24 18 41 1 25 19 42 1 26 20 21 1 27 20 23 1 28 21 22 1 29 22 25 1 30 23 24 1 31 24 25 1 32 26 28 1 33 27 28 1 34 27 29 1 35 29 38 1 36 30 31 1 37 31 32 1 38 32 34 1 39 33 36 1 40 34 35 1 41 35 41 1 42 36 37 1 43 37 39 1 44 39 40 1 45 40 42 1 46 5 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 14 51 1 55 14 52 1 56 15 53 1 57 15 54 1 58 15 55 1 59 16 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 17 60 1 64 17 61 1 65 18 62 1 66 18 63 1 67 18 64 1 68 19 65 1 69 19 66 1 70 19 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 23 71 1 75 24 72 1 76 25 73 1 77 25 74 1 78 26 75 1 79 27 76 1 80 28 77 1 81 29 78 1 82 30 79 1 83 31 80 1 84 32 81 1 85 33 82 1 86 34 83 1 87 35 84 1 88 36 85 1 89 37 86 1 90 38 87 1 91 38 88 1 92 39 89 1 93 40 90 1 94 41 91 1 95 41 92 1 96 42 93 1 97 42 94 1 @MOLECULE FDBD00328 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3342 -13.3300 1.6323 C.ar 1 UNK -0.0395 2 C1 1.2813 -14.7235 1.6024 C.ar 1 UNK -0.0182 3 C2 2.3626 -15.4430 1.0920 C.ar 1 UNK 0.1235 4 C3 3.4669 -14.7685 0.5576 C.ar 1 UNK 0.0112 5 C4 3.4730 -13.3685 0.4851 C.ar 1 UNK 0.0122 6 C5 2.4463 -12.6566 1.1230 C.ar 1 UNK 0.0476 7 C6 4.6683 -15.5473 0.0690 C.2 1 UNK -0.1226 8 C7 5.6781 -14.8646 -0.7597 C.2 1 UNK -0.0078 9 C8 5.2497 -13.5498 -1.3575 C.3 1 UNK 0.0200 10 C9 4.6084 -12.6512 -0.2684 C.3 1 UNK 0.0969 11 C10 6.8943 -15.3852 -0.9740 C.2 1 UNK 0.1939 12 C11 7.9144 -14.6946 -1.8391 C.3 1 UNK 0.1491 13 C12 7.7880 -13.1626 -1.7373 C.3 1 UNK 0.0499 14 C13 6.3476 -12.7789 -2.1309 C.3 1 UNK -0.0314 15 C14 9.2967 -15.0806 -1.3908 C.2 1 UNK -0.0829 16 C15 9.8815 -14.4698 -0.1802 C.1 1 UNK -0.1210 17 C16 9.3208 -13.3593 0.3221 C.2 1 UNK 0.2382 18 C17 8.1301 -12.6764 -0.3071 C.3 1 UNK 0.0554 19 Cl 2.5113 -10.9177 1.3311 Cl 1 UNK -0.0831 20 O 2.3289 -16.8328 1.1181 O.3 1 UNK -0.5062 21 O1 4.7955 -16.7262 0.3584 O.3 1 UNK -0.8283 22 O2 7.2157 -16.4970 -0.4352 O.2 1 UNK -0.2890 23 O3 9.9246 -15.9034 -2.0378 O.3 1 UNK -0.8242 24 C18 11.0675 -15.0991 0.4466 C.2 1 UNK -0.0443 25 N 11.6762 -14.4949 1.4875 N.pl3 1 UNK -0.3328 26 C19 12.8342 -15.1239 2.0974 C.3 1 UNK 0.1073 27 O4 12.4200 -16.2610 2.8597 O.3 1 UNK -0.3772 28 O5 11.4737 -16.1627 0.0056 O.3 1 UNK -0.8120 29 O6 9.7982 -12.8184 1.3801 O.2 1 UNK -0.2782 30 C20 4.1056 -11.3755 -0.9778 C.3 1 UNK -0.0312 31 O7 5.5786 -12.2929 0.7178 O.3 1 UNK -0.3836 32 N1 8.3253 -11.2124 -0.2316 N.4 1 UNK 0.2394 33 C21 9.5338 -10.7478 -0.9320 C.3 1 UNK -0.0426 34 C22 7.1633 -10.4218 -0.6642 C.3 1 UNK -0.0426 35 O8 7.7022 -15.1036 -3.1951 O.3 1 UNK -0.3765 36 H 0.5481 -12.7944 2.0325 H 1 UNK 0.0633 37 H1 0.4479 -15.2192 1.9555 H 1 UNK 0.0655 38 H2 4.5273 -13.8046 -2.1046 H 1 UNK 0.0381 39 H3 8.4821 -12.6881 -2.3991 H 1 UNK 0.0396 40 H4 6.2167 -11.7332 -1.9456 H 1 UNK 0.0278 41 H5 6.2331 -13.0354 -3.1634 H 1 UNK 0.0278 42 H6 7.2640 -12.9534 0.2569 H 1 UNK 0.0946 43 H7 1.5861 -17.2768 1.4775 H 1 UNK 0.2922 44 H8 11.3388 -13.6359 1.8304 H 1 UNK 0.1473 45 H9 13.3219 -14.4224 2.7416 H 1 UNK 0.0766 46 H10 13.5110 -15.4388 1.3308 H 1 UNK 0.0766 47 H11 11.8062 -15.9777 3.5554 H 1 UNK 0.2114 48 H12 3.3789 -11.6413 -1.7168 H 1 UNK 0.0261 49 H13 4.9293 -10.8813 -1.4491 H 1 UNK 0.0261 50 H14 3.6601 -10.7198 -0.2591 H 1 UNK 0.0261 51 H15 5.8959 -13.0931 1.1649 H 1 UNK 0.2106 52 H16 8.4484 -11.0461 0.7672 H 1 UNK 0.2035 53 H17 9.4231 -10.9143 -1.9831 H 1 UNK 0.0778 54 H18 10.3843 -11.2887 -0.5728 H 1 UNK 0.0778 55 H19 9.6725 -9.7027 -0.7491 H 1 UNK 0.0778 56 H20 7.0008 -10.5702 -1.7113 H 1 UNK 0.0778 57 H21 7.3471 -9.3848 -0.4752 H 1 UNK 0.0778 58 H22 6.2964 -10.7352 -0.1208 H 1 UNK 0.0778 59 H23 6.8083 -14.8497 -3.4733 H 1 UNK 0.2112 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 20 1 6 4 5 ar 7 4 7 1 8 5 6 ar 9 5 10 1 10 6 19 1 11 7 8 2 12 7 21 0 13 8 9 1 14 8 11 0 15 9 10 1 16 9 14 1 17 10 30 1 18 10 31 1 19 11 12 1 20 11 22 2 21 12 13 1 22 12 15 1 23 12 35 1 24 13 14 1 25 13 18 1 26 15 16 2 27 15 23 0 28 16 17 0 29 16 24 2 30 17 18 1 31 17 29 2 32 18 32 1 33 24 25 1 34 24 28 0 35 25 26 1 36 26 27 1 37 32 33 1 38 32 34 1 39 1 36 1 40 2 37 1 41 9 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 18 42 1 46 20 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 30 48 1 52 30 49 1 53 30 50 1 54 31 51 1 55 32 52 1 56 33 53 1 57 33 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 62 35 59 1 @MOLECULE FDBD00329 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9234 -1.2579 0.3732 O.3 1 UNK -0.4643 2 O1 -1.0897 -2.0615 -1.6257 O.2 1 UNK -0.2498 3 N 3.1581 -0.9256 0.2214 N.4 1 UNK 0.2331 4 C 0.2344 -0.5659 -0.2567 C.3 1 UNK 0.1021 5 C1 1.2868 -0.7726 -1.3787 C.3 1 UNK 0.0075 6 C2 0.8300 -1.2027 1.0278 C.3 1 UNK 0.0075 7 C3 2.6725 -0.2512 -0.9873 C.3 1 UNK -0.0308 8 C4 2.2470 -0.7106 1.3510 C.3 1 UNK -0.0308 9 C5 -0.2153 0.8976 -0.1372 C.ar 1 UNK -0.0302 10 C6 -0.9863 -1.3896 -0.6084 C.2 1 UNK 0.3181 11 C7 4.5081 -0.4735 0.5560 C.3 1 UNK -0.0431 12 C8 -0.7881 1.5378 -1.2331 C.ar 1 UNK -0.0575 13 C9 -0.0479 1.5775 1.0663 C.ar 1 UNK -0.0575 14 C10 -1.1962 2.8672 -1.1248 C.ar 1 UNK -0.0615 15 C11 -0.4561 2.9068 1.1747 C.ar 1 UNK -0.0615 16 C12 -1.0303 3.5517 0.0791 C.ar 1 UNK -0.0617 17 C13 -3.1368 -1.9883 0.1671 C.3 1 UNK 0.0897 18 C14 -4.0667 -1.7393 1.3353 C.3 1 UNK -0.0306 19 H 3.1898 -1.9270 0.0303 H 1 UNK 0.2030 20 H1 0.9600 -0.2534 -2.2554 H 1 UNK 0.0331 21 H2 1.3730 -1.8247 -1.5533 H 1 UNK 0.0331 22 H3 0.8611 -2.2642 0.8971 H 1 UNK 0.0331 23 H4 0.2014 -0.9141 1.8442 H 1 UNK 0.0331 24 H5 3.3561 -0.4338 -1.7900 H 1 UNK 0.0815 25 H6 2.6022 0.7983 -0.7909 H 1 UNK 0.0815 26 H7 2.2100 0.3352 1.5745 H 1 UNK 0.0815 27 H8 2.6132 -1.2649 2.1897 H 1 UNK 0.0815 28 H9 4.4923 0.5768 0.7596 H 1 UNK 0.0777 29 H10 5.1635 -0.6673 -0.2673 H 1 UNK 0.0777 30 H11 4.8563 -0.9992 1.4205 H 1 UNK 0.0777 31 H12 -0.9104 1.0300 -2.1232 H 1 UNK 0.0621 32 H13 0.3771 1.0991 1.8760 H 1 UNK 0.0621 33 H14 -1.6209 3.3443 -1.9354 H 1 UNK 0.0618 34 H15 -0.3333 3.4133 2.0655 H 1 UNK 0.0618 35 H16 -1.3323 4.5352 0.1593 H 1 UNK 0.0618 36 H17 -2.9190 -3.0336 0.0985 H 1 UNK 0.0694 37 H18 -3.6027 -1.6663 -0.7407 H 1 UNK 0.0694 38 H19 -3.5967 -2.0628 2.2405 H 1 UNK 0.0262 39 H20 -4.9755 -2.2852 1.1904 H 1 UNK 0.0262 40 H21 -4.2852 -0.6939 1.4007 H 1 UNK 0.0262 @BOND 1 1 10 1 2 1 17 1 3 2 10 2 4 3 7 1 5 3 8 1 6 3 11 1 7 4 5 1 8 4 6 1 9 4 9 1 10 4 10 1 11 5 7 1 12 6 8 1 13 9 12 ar 14 9 13 ar 15 12 14 ar 16 13 15 ar 17 14 16 ar 18 15 16 ar 19 17 18 1 20 3 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @MOLECULE FDBD00330 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.8155 -5.0246 0.1273 Cl 1 UNK -0.0835 2 O 5.0284 -0.7628 -0.2382 O.3 1 UNK -0.4505 3 O1 5.0836 1.5199 -0.1345 O.2 1 UNK -0.2263 4 N 3.0509 0.4133 -0.3468 N.am 1 UNK -0.2668 5 N1 -1.4869 2.4290 1.4314 N.ar 1 UNK -0.2547 6 C 0.3457 0.3090 0.5458 C.2 1 UNK -0.0568 7 C1 1.1380 1.5838 0.6906 C.3 1 UNK -0.0148 8 C2 1.1790 -0.9476 0.5254 C.3 1 UNK -0.0148 9 C3 -0.9887 0.2956 0.4211 C.2 1 UNK 0.0073 10 C4 2.2501 1.6411 -0.3575 C.3 1 UNK 0.0215 11 C5 2.2929 -0.8347 -0.5175 C.3 1 UNK 0.0215 12 C6 -1.7066 -1.0010 0.2820 C.ar 1 UNK -0.0126 13 C7 -1.6404 1.6187 0.3533 C.ar 1 UNK 0.0747 14 C8 -2.7617 -1.2108 -0.6341 C.ar 1 UNK -0.0379 15 C9 -3.3295 -0.1847 -1.5988 C.3 1 UNK -0.0230 16 C10 -2.4914 1.0440 -1.9493 C.3 1 UNK -0.0216 17 C11 -2.3614 1.9818 -0.7835 C.ar 1 UNK -0.0211 18 C12 -1.3501 -2.0566 1.1519 C.ar 1 UNK -0.0523 19 C13 4.4423 0.4752 -0.2318 C.2 1 UNK 0.4029 20 C14 -3.4048 -2.4696 -0.6507 C.ar 1 UNK -0.0396 21 C15 -2.9533 3.2474 -0.7969 C.ar 1 UNK -0.0551 22 C16 -1.9935 -3.2933 1.1080 C.ar 1 UNK -0.0428 23 C17 -3.0218 -3.5014 0.2030 C.ar 1 UNK 0.0413 24 C18 -2.8135 4.0951 0.2960 C.ar 1 UNK -0.0433 25 C19 -2.0770 3.6430 1.3756 C.ar 1 UNK 0.0283 26 C20 6.4559 -0.7860 -0.1238 C.3 1 UNK 0.0913 27 C21 6.9292 -2.2238 -0.1480 C.3 1 UNK -0.0305 28 H 1.5721 1.6202 1.6679 H 1 UNK 0.0325 29 H1 0.4832 2.4180 0.5484 H 1 UNK 0.0325 30 H2 0.5533 -1.7812 0.2835 H 1 UNK 0.0325 31 H3 1.6207 -1.0858 1.4901 H 1 UNK 0.0325 32 H4 1.8115 1.7635 -1.3258 H 1 UNK 0.0469 33 H5 2.8911 2.4663 -0.1272 H 1 UNK 0.0469 34 H6 2.9584 -1.6656 -0.4098 H 1 UNK 0.0469 35 H7 1.8490 -0.8331 -1.4911 H 1 UNK 0.0469 36 H8 -4.2457 0.1707 -1.1755 H 1 UNK 0.0317 37 H9 -3.4059 -0.7164 -2.5242 H 1 UNK 0.0317 38 H10 -2.9590 1.5623 -2.7602 H 1 UNK 0.0317 39 H11 -1.5109 0.7116 -2.2196 H 1 UNK 0.0317 40 H12 -0.5935 -1.9082 1.8379 H 1 UNK 0.0624 41 H13 -4.1795 -2.6285 -1.3137 H 1 UNK 0.0635 42 H14 -3.4954 3.5536 -1.6199 H 1 UNK 0.0621 43 H15 -1.7048 -4.0504 1.7471 H 1 UNK 0.0632 44 H16 -3.2457 5.0322 0.3015 H 1 UNK 0.0633 45 H17 -1.9718 4.2710 2.1878 H 1 UNK 0.0830 46 H18 6.7494 -0.3272 0.7972 H 1 UNK 0.0695 47 H19 6.8926 -0.2480 -0.9391 H 1 UNK 0.0695 48 H20 6.4901 -2.7576 0.6688 H 1 UNK 0.0262 49 H21 7.9952 -2.2499 -0.0592 H 1 UNK 0.0262 50 H22 6.6368 -2.6801 -1.0706 H 1 UNK 0.0262 @BOND 1 1 23 1 2 2 19 1 3 2 26 1 4 3 19 2 5 4 10 1 6 4 11 1 7 4 19 am 8 5 13 ar 9 5 25 ar 10 6 7 1 11 6 8 1 12 6 9 2 13 7 10 1 14 8 11 1 15 9 12 1 16 9 13 1 17 12 14 ar 18 12 18 ar 19 13 17 ar 20 14 15 1 21 14 20 ar 22 15 16 1 23 16 17 1 24 17 21 ar 25 18 22 ar 26 20 23 ar 27 21 24 ar 28 22 23 ar 29 24 25 ar 30 26 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 11 34 1 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0.1164 18 C7 3.3513 1.3942 0.2903 C.2 1 UNK 0.2185 19 C8 -1.8465 -1.4044 1.3885 C.2 1 UNK 0.0860 20 C9 4.3262 1.2597 -0.8624 C.3 1 UNK 0.0553 21 C10 4.8579 -0.1460 -0.8943 C.ar 1 UNK -0.0015 22 C11 -6.1658 -0.4339 -0.8820 C.2 1 UNK 0.3043 23 C12 4.1529 -1.2998 -1.0645 C.ar 1 UNK -0.0511 24 C13 5.0099 -2.4379 -1.0373 C.ar 1 UNK -0.0545 25 C14 6.3286 -2.0881 -0.8471 C.ar 1 UNK -0.0241 26 C15 -7.2594 0.5817 -0.7442 C.3 1 UNK 0.0332 27 H 1.8814 1.8642 -1.0665 H 1 UNK 0.1495 28 H1 -1.1047 2.7901 0.5217 H 1 UNK 0.0644 29 H2 1.3743 2.7418 1.3466 H 1 UNK 0.0622 30 H3 -2.6524 0.8954 -2.3952 H 1 UNK 0.0424 31 H4 -2.9844 2.0436 -1.0697 H 1 UNK 0.0424 32 H5 -3.7645 -1.1091 -1.7225 H 1 UNK 0.0746 33 H6 -3.9175 -1.5040 -0.0282 H 1 UNK 0.0746 34 H7 5.1360 1.9463 -0.7290 H 1 UNK 0.0412 35 H8 3.8279 1.4780 -1.7838 H 1 UNK 0.0412 36 H9 3.1303 -1.3436 -1.1961 H 1 UNK 0.0626 37 H10 4.6812 -3.4100 -1.1472 H 1 UNK 0.0623 38 H11 7.1041 -2.7672 -0.7977 H 1 UNK 0.0693 39 H12 -6.8354 1.5296 -0.4859 H 1 UNK 0.0342 40 H13 -7.9379 0.2733 0.0236 H 1 UNK 0.0342 41 H14 -7.7856 0.6673 -1.6719 H 1 UNK 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 21 ar 4 2 25 ar 5 3 13 2 6 4 17 1 7 4 22 1 8 5 19 ar 9 6 18 2 10 7 19 ar 11 8 22 2 12 9 11 1 13 9 13 am 14 9 14 1 15 10 12 1 16 10 18 am 17 11 12 1 18 12 13 1 19 14 15 2 20 14 19 1 21 15 16 1 22 15 17 1 23 18 20 1 24 20 21 1 25 21 23 ar 26 22 26 1 27 23 24 ar 28 24 25 ar 29 10 27 1 30 11 28 1 31 12 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 20 34 1 37 20 35 1 38 23 36 1 39 24 37 1 40 25 38 1 41 26 39 1 42 26 40 1 43 26 41 1 @MOLECULE FDBD00332 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7145 -1.1446 -1.6280 O.2 1 UNK -0.2666 2 O1 -5.4960 0.7234 1.3047 O.2 1 UNK -0.4583 3 O2 5.4926 2.4845 -0.3391 O.3 1 UNK -0.4914 4 O3 6.7137 0.0747 0.3114 O.3 1 UNK -0.4914 5 N -0.8973 -0.6704 -0.2587 N.pl3 1 UNK -0.2966 6 N1 -3.7743 -0.4868 -0.5557 N.am 1 UNK -0.2920 7 N2 1.2238 0.3745 -0.2843 N.ar 1 UNK -0.2141 8 N3 1.0141 -1.9737 0.2143 N.ar 1 UNK -0.1992 9 N4 2.9165 -3.2756 0.6856 N.pl3 1 UNK -0.3425 10 C -1.5367 0.6027 -0.6016 C.3 1 UNK 0.0307 11 C1 -1.7513 -1.8496 -0.0924 C.3 1 UNK 0.0307 12 C2 -2.9722 0.6448 -0.0769 C.3 1 UNK 0.0309 13 C3 -3.0375 -1.7002 -0.9019 C.3 1 UNK 0.0309 14 C4 0.4838 -0.7610 -0.1052 C.ar 1 UNK 0.2201 15 C5 -5.1659 -0.4483 -0.7712 C.2 1 UNK 0.2820 16 C6 2.5581 0.2945 -0.1380 C.ar 1 UNK 0.0816 17 C7 -5.9521 0.4630 0.0573 C.ar 1 UNK 0.1892 18 C8 3.1882 -0.9170 0.1904 C.ar 1 UNK 0.0437 19 C9 2.3526 -2.0186 0.3533 C.ar 1 UNK 0.1291 20 C10 3.3614 1.4193 -0.3092 C.ar 1 UNK 0.0099 21 C11 4.5840 -0.9888 0.3409 C.ar 1 UNK -0.0038 22 C12 -7.1157 1.1356 -0.1979 C.ar 1 UNK -0.0113 23 C13 4.7502 1.3562 -0.1612 C.ar 1 UNK 0.1635 24 C14 5.3625 0.1509 0.1640 C.ar 1 UNK 0.1623 25 C15 -7.4029 1.8677 0.9787 C.ar 1 UNK -0.0231 26 C16 -6.3882 1.5834 1.8627 C.ar 1 UNK 0.0928 27 C17 5.9646 2.7483 -1.6588 C.3 1 UNK 0.0790 28 C18 7.2386 0.3112 1.6168 C.3 1 UNK 0.0790 29 H 2.3343 -4.0607 0.8030 H 1 UNK 0.1437 30 H1 3.8905 -3.3637 0.7991 H 1 UNK 0.1437 31 H2 -1.5482 0.7147 -1.6657 H 1 UNK 0.0480 32 H3 -0.9820 1.3988 -0.1506 H 1 UNK 0.0480 33 H4 -1.9983 -1.9618 0.9426 H 1 UNK 0.0480 34 H5 -1.2217 -2.7111 -0.4421 H 1 UNK 0.0480 35 H6 -2.9483 0.6214 0.9926 H 1 UNK 0.0480 36 H7 -3.4263 1.5437 -0.4384 H 1 UNK 0.0480 37 H8 -2.7873 -1.6657 -1.9417 H 1 UNK 0.0480 38 H9 -3.6640 -2.5381 -0.6776 H 1 UNK 0.0480 39 H10 2.9210 2.3207 -0.5510 H 1 UNK 0.0677 40 H11 5.0314 -1.8868 0.5826 H 1 UNK 0.0663 41 H12 -7.6695 1.1137 -1.0684 H 1 UNK 0.0657 42 H13 -8.2106 2.4893 1.1407 H 1 UNK 0.0649 43 H14 -6.3146 1.9694 2.8169 H 1 UNK 0.1029 44 H15 6.5295 3.6570 -1.6606 H 1 UNK 0.0660 45 H16 5.1313 2.8451 -2.3229 H 1 UNK 0.0660 46 H17 6.5872 1.9407 -1.9830 H 1 UNK 0.0660 47 H18 8.3046 0.2215 1.5942 H 1 UNK 0.0660 48 H19 6.8346 -0.4071 2.2992 H 1 UNK 0.0660 49 H20 6.9703 1.2966 1.9360 H 1 UNK 0.0660 @BOND 1 1 15 2 2 2 17 ar 3 2 26 ar 4 3 23 1 5 3 27 1 6 4 24 1 7 4 28 1 8 5 10 1 9 5 11 1 10 5 14 1 11 6 12 1 12 6 13 1 13 6 15 am 14 7 14 ar 15 7 16 ar 16 8 14 ar 17 8 19 ar 18 9 19 1 19 10 12 1 20 11 13 1 21 15 17 1 22 16 18 ar 23 16 20 ar 24 17 22 ar 25 18 19 ar 26 18 21 ar 27 20 23 ar 28 21 24 ar 29 22 25 ar 30 23 24 ar 31 25 26 ar 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @MOLECULE FDBD00333 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.1325 -0.0619 -0.3888 N.pl3 1 UNK -0.2994 2 N1 4.1861 -0.5873 0.1367 N.4 1 UNK 0.2309 3 C 1.2487 -0.4584 -0.7068 C.3 1 UNK 0.0221 4 C1 -1.1039 -1.0939 -0.2694 C.ar 1 UNK 0.0372 5 C2 -0.3398 1.3418 -0.3868 C.ar 1 UNK 0.0372 6 C3 -2.7993 0.2743 1.1690 C.3 1 UNK -0.0219 7 C4 -1.7043 1.1694 1.7256 C.3 1 UNK -0.0219 8 C5 -2.3403 -0.9504 0.4063 C.ar 1 UNK -0.0257 9 C6 -1.0916 1.9752 0.6167 C.ar 1 UNK -0.0257 10 C7 1.8347 -1.3205 0.4108 C.3 1 UNK 0.0036 11 C8 3.2928 -1.7379 0.1962 C.3 1 UNK -0.0309 12 C9 -0.8693 -2.3461 -0.8985 C.ar 1 UNK -0.0401 13 C10 0.2181 2.1531 -1.3988 C.ar 1 UNK -0.0401 14 C11 -3.2733 -2.0173 0.3972 C.ar 1 UNK -0.0568 15 C12 -1.2686 3.3703 0.5982 C.ar 1 UNK -0.0568 16 C13 -1.7941 -3.3932 -0.8780 C.ar 1 UNK -0.0600 17 C14 0.0366 3.5373 -1.4122 C.ar 1 UNK -0.0600 18 C15 -3.0035 -3.2266 -0.2317 C.ar 1 UNK -0.0614 19 C16 -0.7072 4.1467 -0.4114 C.ar 1 UNK -0.0614 20 C17 5.5772 -1.0213 -0.0048 C.3 1 UNK -0.0433 21 C18 4.0336 0.2463 1.3305 C.3 1 UNK -0.0433 22 H 3.9350 -0.0316 -0.6809 H 1 UNK 0.2028 23 H1 1.8482 0.4202 -0.8236 H 1 UNK 0.0470 24 H2 1.2430 -1.0275 -1.6129 H 1 UNK 0.0470 25 H3 -3.3986 0.8647 0.5078 H 1 UNK 0.0317 26 H4 -3.3234 -0.1008 2.0231 H 1 UNK 0.0317 27 H5 -0.9498 0.5644 2.1835 H 1 UNK 0.0317 28 H6 -2.1258 1.8323 2.4520 H 1 UNK 0.0317 29 H7 1.2423 -2.2077 0.4934 H 1 UNK 0.0332 30 H8 1.8182 -0.7208 1.2968 H 1 UNK 0.0332 31 H9 3.5947 -2.3683 1.0064 H 1 UNK 0.0815 32 H10 3.3551 -2.2539 -0.7391 H 1 UNK 0.0815 33 H11 0.0251 -2.4887 -1.3932 H 1 UNK 0.0636 34 H12 0.7742 1.7116 -2.1477 H 1 UNK 0.0636 35 H13 -4.1809 -1.8921 0.8722 H 1 UNK 0.0621 36 H14 -1.8215 3.8239 1.3423 H 1 UNK 0.0621 37 H15 -1.5745 -4.2875 -1.3438 H 1 UNK 0.0618 38 H16 0.4547 4.1063 -2.1648 H 1 UNK 0.0618 39 H17 -3.6975 -3.9902 -0.2161 H 1 UNK 0.0618 40 H18 -0.8432 5.1697 -0.4158 H 1 UNK 0.0618 41 H19 5.8566 -1.6064 0.8463 H 1 UNK 0.0777 42 H20 6.2133 -0.1636 -0.0723 H 1 UNK 0.0777 43 H21 5.6784 -1.6111 -0.8918 H 1 UNK 0.0777 44 H22 4.2936 -0.3228 2.1985 H 1 UNK 0.0777 45 H23 3.0180 0.5736 1.4096 H 1 UNK 0.0777 46 H24 4.6778 1.0974 1.2559 H 1 UNK 0.0777 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 11 1 5 2 20 1 6 2 21 1 7 3 10 1 8 4 8 ar 9 4 12 ar 10 5 9 ar 11 5 13 ar 12 6 7 1 13 6 8 1 14 7 9 1 15 8 14 ar 16 9 15 ar 17 10 11 1 18 12 16 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 18 ar 23 17 19 ar 24 2 22 1 25 3 23 1 26 3 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 21 46 1 @MOLECULE FDBD00334 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.8482 -0.1375 -1.2911 O.3 1 UNK -0.4948 2 O1 8.6267 -0.7398 -1.9630 O.co2 1 UNK -0.5452 3 O2 8.7198 -0.0507 0.2063 O.co2 1 UNK -0.5452 4 C -3.7119 -0.9382 0.4318 C.ar 1 UNK -0.0367 5 C1 -3.0583 0.2817 0.3202 C.ar 1 UNK -0.0187 6 C2 -4.9893 -1.0861 -0.1089 C.ar 1 UNK -0.0053 7 C3 -3.6584 1.3564 -0.3223 C.ar 1 UNK -0.0396 8 C4 -5.6012 -0.0127 -0.7562 C.ar 1 UNK 0.1235 9 C5 -4.9358 1.2086 -0.8630 C.ar 1 UNK -0.0162 10 C6 -3.0665 -2.0991 1.1246 C.3 1 UNK -0.0388 11 C7 -1.7094 0.4410 0.8898 C.2 1 UNK -0.0538 12 C8 -5.7114 -2.3914 -0.0003 C.3 1 UNK -0.0360 13 C9 -2.9790 2.6817 -0.4572 C.3 1 UNK -0.0390 14 C10 -0.5635 0.2147 0.2259 C.2 1 UNK -0.0583 15 C11 0.7735 0.3653 0.7970 C.2 1 UNK -0.0504 16 C12 -7.9510 0.1770 -0.4434 C.3 1 UNK 0.0788 17 C13 0.7485 0.7627 2.2495 C.3 1 UNK -0.0397 18 C14 1.8775 0.1181 0.0625 C.2 1 UNK -0.0588 19 C15 3.2583 0.2006 0.4986 C.2 1 UNK -0.0613 20 C16 4.2921 -0.0681 -0.3180 C.2 1 UNK -0.0588 21 C17 5.7185 -0.0198 0.0234 C.2 1 UNK -0.0488 22 C18 6.0790 0.3957 1.4268 C.3 1 UNK -0.0397 23 C19 6.6088 -0.3260 -0.9417 C.2 1 UNK -0.0364 24 C20 8.0811 -0.3339 -0.7914 C.2 1 UNK 0.0648 25 H -5.3885 2.0028 -1.3420 H 1 UNK 0.0657 26 H1 -2.0974 -1.8113 1.4752 H 1 UNK 0.0278 27 H2 -2.9700 -2.9149 0.4390 H 1 UNK 0.0278 28 H3 -3.6711 -2.4002 1.9545 H 1 UNK 0.0278 29 H4 -1.6392 0.7494 1.8721 H 1 UNK 0.0624 30 H5 -5.0984 -3.0957 0.5223 H 1 UNK 0.0279 31 H6 -5.9255 -2.7632 -0.9805 H 1 UNK 0.0279 32 H7 -6.6269 -2.2491 0.5350 H 1 UNK 0.0279 33 H8 -2.0146 2.6367 0.0041 H 1 UNK 0.0278 34 H9 -3.5687 3.4352 0.0218 H 1 UNK 0.0278 35 H10 -2.8676 2.9215 -1.4940 H 1 UNK 0.0278 36 H11 -0.6323 -0.0873 -0.7585 H 1 UNK 0.0620 37 H12 -8.8654 0.0385 -0.9816 H 1 UNK 0.0660 38 H13 -7.8760 1.1954 -0.1237 H 1 UNK 0.0660 39 H14 -7.9390 -0.4669 0.4111 H 1 UNK 0.0660 40 H15 -0.2652 0.8921 2.5665 H 1 UNK 0.0278 41 H16 1.2822 1.6813 2.3772 H 1 UNK 0.0278 42 H17 1.2108 -0.0030 2.8368 H 1 UNK 0.0278 43 H18 1.7224 -0.1608 -0.9189 H 1 UNK 0.0620 44 H19 3.4549 0.4762 1.4735 H 1 UNK 0.0618 45 H20 4.0579 -0.3365 -1.2866 H 1 UNK 0.0620 46 H21 5.1849 0.5796 1.9851 H 1 UNK 0.0278 47 H22 6.6690 1.2877 1.3942 H 1 UNK 0.0278 48 H23 6.6389 -0.3853 1.8973 H 1 UNK 0.0278 49 H24 6.2297 -0.5773 -1.8681 H 1 UNK 0.0638 @BOND 1 1 8 1 2 1 16 1 3 2 24 ar 4 3 24 ar 5 4 5 ar 6 4 6 ar 7 4 10 1 8 5 7 ar 9 5 11 1 10 6 8 ar 11 6 12 1 12 7 9 ar 13 7 13 1 14 8 9 ar 15 11 14 2 16 14 15 1 17 15 17 1 18 15 18 2 19 18 19 1 20 19 20 2 21 20 21 1 22 21 22 1 23 21 23 2 24 23 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 14 36 1 37 16 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 19 44 1 45 20 45 1 46 22 46 1 47 22 47 1 48 22 48 1 49 23 49 1 @MOLECULE FDBD00335 94 99 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.6156 3.7926 -1.8590 O.3 1 UNK -0.4675 2 O1 7.4664 4.9440 -2.4512 O.2 1 UNK -0.2501 3 O2 7.8322 8.7087 0.0053 O.3 1 UNK -0.4647 4 O3 5.8338 7.7324 -0.2736 O.2 1 UNK -0.2453 5 O4 -0.4648 -2.2883 0.8045 O.3 1 UNK -0.4679 6 O5 0.5056 -4.2152 1.4851 O.2 1 UNK -0.2509 7 O6 7.3701 -5.8581 -2.5762 O.co2 1 UNK -0.5498 8 O7 7.1305 -7.9235 -1.7834 O.co2 1 UNK -0.5498 9 N 7.9813 1.7247 0.4230 N.2 1 UNK -0.2508 10 N1 5.7243 -0.3299 0.4379 N.4 1 UNK -0.3545 11 N2 9.9513 -0.5339 0.2407 N.pl3 1 UNK -0.3543 12 N3 7.7803 -2.5623 0.2627 N.2 1 UNK -0.2472 13 C 7.3039 3.9680 0.7417 C.3 1 UNK 0.0541 14 C1 6.7443 5.0719 -0.1821 C.3 1 UNK 0.1028 15 C2 8.7563 3.7564 0.4139 C.2 1 UNK -0.0091 16 C3 6.8102 2.5551 0.5744 C.2 1 UNK 0.0553 17 C4 7.1591 4.3846 2.2185 C.3 1 UNK -0.0489 18 C5 7.6341 6.2881 -0.0580 C.2 1 UNK 0.0515 19 C6 9.0933 2.3304 0.3703 C.2 1 UNK 0.0702 20 C7 9.5607 4.7923 0.1623 C.2 1 UNK -0.0551 21 C8 8.9548 6.1355 0.1094 C.2 1 UNK -0.0506 22 C9 6.6510 4.6011 -1.6082 C.2 1 UNK 0.3158 23 C10 5.5218 2.2069 0.5840 C.2 1 UNK -0.0159 24 C11 10.4533 1.7837 0.2613 C.2 1 UNK -0.0124 25 C12 4.9922 0.8022 0.4305 C.3 1 UNK 0.0446 26 C13 7.0415 7.6343 -0.1155 C.2 1 UNK 0.3357 27 C14 3.6474 0.4748 0.2655 C.3 1 UNK -0.0220 28 C15 10.7880 0.5233 0.2101 C.2 1 UNK 0.0452 29 C16 3.5823 -0.9134 0.1948 C.3 1 UNK -0.0186 30 C17 4.8888 -1.3816 0.3220 C.3 1 UNK 0.0452 31 C18 12.1003 0.0624 0.1150 C.3 1 UNK -0.0180 32 C19 2.3267 -1.7577 0.0133 C.3 1 UNK -0.0154 33 C20 2.4754 1.4469 0.1801 C.3 1 UNK -0.0374 34 C21 10.6851 -1.6638 0.1738 C.2 1 UNK 0.0492 35 C22 12.0362 -1.3287 0.0952 C.3 1 UNK 0.0027 36 C23 5.2835 -2.8383 0.3366 C.2 1 UNK -0.0124 37 C24 6.5393 -3.2887 0.3173 C.2 1 UNK 0.0700 38 C25 5.5834 3.3613 -3.2258 C.3 1 UNK 0.0817 39 C26 6.9882 -4.6856 0.3412 C.2 1 UNK -0.0167 40 C27 1.8578 -2.2690 1.3878 C.3 1 UNK 0.0490 41 C28 10.2288 -2.8886 0.1793 C.2 1 UNK -0.0121 42 C29 8.8171 -3.2911 0.2454 C.2 1 UNK 0.0697 43 C30 13.3584 0.9233 0.0468 C.3 1 UNK -0.0371 44 C31 8.3264 -4.6817 0.2986 C.2 1 UNK -0.0198 45 C32 6.1046 -5.8980 0.4003 C.3 1 UNK -0.0203 46 C33 7.1021 9.9414 -0.0704 C.3 1 UNK 0.0820 47 C34 13.1890 -2.3022 0.0059 C.2 1 UNK -0.0594 48 C35 9.1976 -5.9043 0.3023 C.3 1 UNK -0.0374 49 C36 0.5693 -3.0221 1.2310 C.2 1 UNK 0.3071 50 C37 5.6280 -6.2560 -1.0201 C.3 1 UNK -0.0091 51 C38 14.4521 -1.8762 -0.0698 C.2 1 UNK -0.0981 52 C39 6.7944 -6.7111 -1.8489 C.2 1 UNK 0.0421 53 C40 -1.6626 -3.0661 0.6759 C.3 1 UNK 0.0817 54 H 6.7045 -0.3802 0.5150 H 1 UNK 0.1659 55 H1 8.9697 -0.4886 0.3016 H 1 UNK 0.1659 56 H2 5.7481 5.3222 0.1177 H 1 UNK 0.0477 57 H3 7.5089 5.3883 2.3419 H 1 UNK 0.0242 58 H4 7.7379 3.7271 2.8330 H 1 UNK 0.0242 59 H5 6.1300 4.3277 2.5059 H 1 UNK 0.0242 60 H6 10.5724 4.6572 0.0100 H 1 UNK 0.0621 61 H7 9.5559 6.9692 0.2025 H 1 UNK 0.0623 62 H8 4.8292 2.9621 0.7068 H 1 UNK 0.0656 63 H9 11.2244 2.4683 0.2210 H 1 UNK 0.0659 64 H10 2.5439 -2.5900 -0.6231 H 1 UNK 0.0319 65 H11 1.5556 -1.1643 -0.4319 H 1 UNK 0.0319 66 H12 2.8372 2.4502 0.2661 H 1 UNK 0.0278 67 H13 1.7872 1.2466 0.9746 H 1 UNK 0.0278 68 H14 1.9795 1.3259 -0.7603 H 1 UNK 0.0278 69 H15 4.5255 -3.5382 0.3635 H 1 UNK 0.0659 70 H16 4.7410 2.7192 -3.3774 H 1 UNK 0.0661 71 H17 6.4832 2.8288 -3.4531 H 1 UNK 0.0661 72 H18 5.5019 4.2140 -3.8670 H 1 UNK 0.0661 73 H19 1.7070 -1.4379 2.0446 H 1 UNK 0.0381 74 H20 2.6020 -2.9190 1.7983 H 1 UNK 0.0381 75 H21 10.9277 -3.6465 0.1327 H 1 UNK 0.0660 76 H22 13.0854 1.9573 0.0827 H 1 UNK 0.0278 77 H23 13.8784 0.7232 -0.8667 H 1 UNK 0.0278 78 H24 13.9935 0.6931 0.8766 H 1 UNK 0.0278 79 H25 5.2567 -5.6915 1.0195 H 1 UNK 0.0317 80 H26 6.6538 -6.7199 0.8099 H 1 UNK 0.0317 81 H27 7.7791 10.7637 0.0315 H 1 UNK 0.0661 82 H28 6.3780 9.9760 0.7166 H 1 UNK 0.0661 83 H29 6.6047 10.0039 -1.0157 H 1 UNK 0.0661 84 H30 12.9960 -3.3160 0.0034 H 1 UNK 0.0618 85 H31 8.5837 -6.7796 0.3459 H 1 UNK 0.0278 86 H32 9.8439 -5.8791 1.1547 H 1 UNK 0.0278 87 H33 9.7862 -5.9256 -0.5910 H 1 UNK 0.0278 88 H34 5.1848 -5.3942 -1.4737 H 1 UNK 0.0328 89 H35 4.9069 -7.0444 -0.9623 H 1 UNK 0.0328 90 H36 14.6565 -0.8646 -0.0681 H 1 UNK 0.0535 91 H37 15.2240 -2.5585 -0.1300 H 1 UNK 0.0535 92 H38 -2.4596 -2.4396 0.3335 H 1 UNK 0.0661 93 H39 -1.9205 -3.4837 1.6267 H 1 UNK 0.0661 94 H40 -1.5015 -3.8553 -0.0285 H 1 UNK 0.0661 @BOND 1 22 1 1 2 1 38 1 3 22 2 2 4 26 3 1 5 3 46 1 6 26 4 2 7 49 5 1 8 5 53 1 9 49 6 2 10 52 7 ar 11 52 8 ar 12 16 9 1 13 19 9 2 14 10 25 1 15 30 10 1 16 11 28 1 17 34 11 1 18 37 12 1 19 42 12 2 20 13 14 1 21 13 15 1 22 16 13 1 23 13 17 1 24 14 18 1 25 14 22 1 26 19 15 1 27 15 20 2 28 23 16 2 29 18 21 2 30 18 26 1 31 24 19 1 32 20 21 1 33 25 23 1 34 28 24 2 35 27 25 1 36 29 27 1 37 27 33 1 38 31 28 1 39 30 29 1 40 29 32 1 41 36 30 1 42 35 31 1 43 31 43 1 44 32 40 1 45 34 35 1 46 41 34 2 47 35 47 1 48 37 36 2 49 39 37 1 50 39 44 2 51 45 39 1 52 40 49 1 53 42 41 1 54 44 42 1 55 44 48 1 56 50 45 1 57 47 51 2 58 50 52 1 59 10 54 1 60 11 55 1 61 14 56 1 62 17 57 1 63 17 58 1 64 17 59 1 65 20 60 1 66 21 61 1 67 23 62 1 68 24 63 1 69 32 64 1 70 32 65 1 71 33 66 1 72 33 67 1 73 33 68 1 74 36 69 1 75 38 70 1 76 38 71 1 77 38 72 1 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5.8345 0.8530 1.4495 C.3 1 UNK -0.0061 17 C14 -5.8670 0.9345 0.3058 C.3 1 UNK 0.0788 18 H 2.8656 0.5493 -1.4667 H 1 UNK 0.0317 19 H1 3.1772 -1.1506 -1.0959 H 1 UNK 0.0317 20 H2 0.7623 1.5469 -0.8442 H 1 UNK 0.0626 21 H3 3.4439 -0.6108 1.2448 H 1 UNK 0.0345 22 H4 3.1214 1.0932 0.8737 H 1 UNK 0.0345 23 H5 1.5268 -2.4989 -0.0262 H 1 UNK 0.0620 24 H6 -0.8261 -2.8619 0.4156 H 1 UNK 0.0624 25 H7 -1.5372 2.4182 -0.6951 H 1 UNK 0.0625 26 H8 -3.1262 -1.9905 0.5648 H 1 UNK 0.0660 27 H9 -3.8904 2.0556 -0.2528 H 1 UNK 0.0654 28 H10 6.8520 0.9917 1.1491 H 1 UNK 0.0306 29 H11 5.7867 0.1040 2.2121 H 1 UNK 0.0306 30 H12 5.4461 1.7746 1.8299 H 1 UNK 0.0306 31 H13 -6.8724 0.6418 0.5260 H 1 UNK 0.0660 32 H14 -5.8157 1.3092 -0.6951 H 1 UNK 0.0660 33 H15 -5.5602 1.6988 0.9889 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 17 1 3 2 15 2 4 3 4 1 5 3 7 ar 6 3 9 ar 7 4 8 1 8 5 6 ar 9 5 7 ar 10 5 11 ar 11 6 10 ar 12 6 12 ar 13 8 15 1 14 9 10 ar 15 11 14 ar 16 12 13 ar 17 13 14 ar 18 15 16 1 19 4 18 1 20 4 19 1 21 7 20 1 22 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C12 21.0561 -9.3511 -2.3601 C.3 1 UNK 0.0612 19 O3 21.2238 -8.0461 -1.8004 O.3 1 UNK -0.3939 20 C13 21.6296 -10.4126 1.0712 C.ar 1 UNK -0.0577 21 C14 22.7061 -10.6293 1.9351 C.ar 1 UNK -0.0615 22 C15 23.9477 -11.0175 1.4251 C.ar 1 UNK -0.0617 23 C16 24.1132 -11.2019 0.0491 C.ar 1 UNK -0.0615 24 C17 23.0348 -10.9917 -0.8134 C.ar 1 UNK -0.0577 25 H 29.2867 -11.3579 0.5302 H 1 UNK 0.1126 26 H1 15.4656 -9.5693 -2.0857 H 1 UNK 0.0681 27 H2 14.6515 -12.2570 -0.4005 H 1 UNK 0.0681 28 H3 16.7220 -8.3719 -0.3473 H 1 UNK 0.0880 29 H4 15.7469 -11.7455 1.7222 H 1 UNK 0.0880 30 H5 18.5944 -9.3722 -1.1771 H 1 UNK 0.0357 31 H6 17.4345 -10.3221 -2.1216 H 1 UNK 0.0357 32 H7 16.7261 -12.8357 -0.5808 H 1 UNK 0.0357 33 H8 17.6042 -12.7852 0.9564 H 1 UNK 0.0357 34 H9 18.5678 -10.4060 1.2315 H 1 UNK 0.0778 35 H10 17.6855 -10.2776 2.7342 H 1 UNK 0.0778 36 H11 18.1086 -8.8351 1.8435 H 1 UNK 0.0778 37 H12 14.6291 -9.1664 1.3681 H 1 UNK 0.0778 38 H13 15.9418 -8.1532 1.9187 H 1 UNK 0.0778 39 H14 15.5188 -9.5956 2.8094 H 1 UNK 0.0778 40 H15 18.9606 -11.0790 0.2968 H 1 UNK 0.0738 41 H16 19.8182 -9.8948 -0.7057 H 1 UNK 0.0485 42 H17 20.3023 -9.3202 -3.1189 H 1 UNK 0.0568 43 H18 21.9799 -9.6775 -2.7902 H 1 UNK 0.0568 44 H19 20.3858 -7.7512 -1.4108 H 1 UNK 0.2094 45 H20 20.7133 -10.1242 1.4482 H 1 UNK 0.0621 46 H21 22.5840 -10.5024 2.9520 H 1 UNK 0.0618 47 H22 24.7434 -11.1683 2.0648 H 1 UNK 0.0618 48 H23 25.0289 -11.4923 -0.3280 H 1 UNK 0.0618 49 H24 23.1520 -11.1352 -1.8286 H 1 UNK 0.0621 @BOND 1 2 3 1 2 2 4 1 3 2 5 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 6 7 1 9 6 9 1 10 7 10 1 11 7 11 1 12 8 12 1 13 9 12 1 14 12 13 1 15 13 14 1 16 14 15 2 17 14 16 1 18 16 17 1 19 16 18 1 20 17 20 ar 21 17 24 ar 22 18 19 1 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 1 25 1 28 2 26 1 29 3 27 1 30 4 28 1 31 6 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 @MOLECULE FDBD00338 48 47 0 0 0 SMALL USER_CHARGES @ATOM 1 S -0.5811 -0.1379 0.1217 S.3 1 UNK -0.0009 2 O 0.7813 0.6830 -0.2822 O.3 1 UNK -0.2547 3 O1 -0.6271 -1.4100 -0.5989 O.3 1 UNK -0.2682 4 O2 -1.7395 0.6560 -0.2389 O.2 1 UNK -0.3452 5 O3 -0.6009 -0.3879 1.5503 O.2 1 UNK -0.3452 6 C 9.4753 -0.1588 0.1103 C.3 1 UNK -0.0531 7 C1 10.7421 0.6369 -0.2534 C.3 1 UNK -0.0531 8 C2 8.2297 0.6523 -0.2904 C.3 1 UNK -0.0531 9 C3 11.9877 -0.1713 0.1532 C.3 1 UNK -0.0531 10 C4 6.9628 -0.1401 0.0802 C.3 1 UNK -0.0531 11 C5 13.2544 0.6266 -0.2058 C.3 1 UNK -0.0531 12 C6 5.7172 0.6745 -0.3132 C.3 1 UNK -0.0530 13 C7 14.4999 -0.1801 0.2041 C.3 1 UNK -0.0531 14 C8 4.4503 -0.1144 0.0646 C.3 1 UNK -0.0509 15 C9 15.7667 0.6190 -0.1523 C.3 1 UNK -0.0533 16 C10 3.2047 0.7036 -0.3217 C.3 1 UNK -0.0273 17 C11 17.0125 -0.1871 0.2585 C.3 1 UNK -0.0559 18 C12 1.9387 -0.0831 0.0626 C.3 1 UNK 0.0748 19 C13 18.2801 0.6115 -0.0971 C.3 1 UNK -0.0653 20 H 9.4586 -0.3412 1.1645 H 1 UNK 0.0265 21 H1 9.4773 -1.0925 -0.4123 H 1 UNK 0.0265 22 H2 10.7379 1.5720 0.2666 H 1 UNK 0.0265 23 H3 10.7610 0.8164 -1.3081 H 1 UNK 0.0265 24 H4 8.2437 0.8302 -1.3454 H 1 UNK 0.0265 25 H5 8.2305 1.5882 0.2282 H 1 UNK 0.0265 26 H6 11.9938 -1.1049 -0.3695 H 1 UNK 0.0265 27 H7 11.9670 -0.3538 1.2073 H 1 UNK 0.0265 28 H8 6.9516 -0.3228 1.1344 H 1 UNK 0.0265 29 H9 6.9593 -1.0736 -0.4427 H 1 UNK 0.0265 30 H10 13.2471 1.5613 0.3149 H 1 UNK 0.0265 31 H11 13.2764 0.8070 -1.2602 H 1 UNK 0.0265 32 H12 5.7256 0.8525 -1.3683 H 1 UNK 0.0265 33 H13 5.7236 1.6104 0.2055 H 1 UNK 0.0265 34 H14 14.5082 -1.1140 -0.3181 H 1 UNK 0.0265 35 H15 14.4769 -0.3622 1.2582 H 1 UNK 0.0265 36 H16 4.4446 -0.2971 1.1189 H 1 UNK 0.0266 37 H17 4.4412 -1.0479 -0.4582 H 1 UNK 0.0266 38 H18 15.7580 1.5532 0.3694 H 1 UNK 0.0265 39 H19 15.7900 0.8003 -1.2066 H 1 UNK 0.0265 40 H20 3.2077 0.8823 -1.3767 H 1 UNK 0.0288 41 H21 3.2159 1.6394 0.1971 H 1 UNK 0.0288 42 H22 17.0212 -1.1211 -0.2634 H 1 UNK 0.0263 43 H23 16.9888 -0.3682 1.3128 H 1 UNK 0.0263 44 H24 1.9219 -1.0131 -0.4662 H 1 UNK 0.0583 45 H25 1.9414 -0.2729 1.1156 H 1 UNK 0.0583 46 H26 18.3036 0.7924 -1.1514 H 1 UNK 0.0230 47 H27 19.1461 0.0515 0.1881 H 1 UNK 0.0230 48 H28 18.2714 1.5455 0.4250 H 1 UNK 0.0230 @BOND 1 2 1 1 2 1 3 1 3 1 4 2 4 1 5 2 5 18 2 1 6 6 7 1 7 8 6 1 8 7 9 1 9 10 8 1 10 9 11 1 11 12 10 1 12 11 13 1 13 14 12 1 14 13 15 1 15 16 14 1 16 15 17 1 17 16 18 1 18 17 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 15 38 1 38 15 39 1 39 16 40 1 40 16 41 1 41 17 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 19 48 1 @MOLECULE FDBD00339 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5944 1.6943 0.6581 O.co2 1 UNK -0.5493 2 O1 -3.0057 1.7621 -0.9844 O.co2 1 UNK -0.5493 3 O2 1.8162 -2.3545 0.6129 O.2 1 UNK -0.2911 4 N -0.9658 -0.7134 0.2798 N.4 1 UNK 0.2453 5 C -3.2588 -0.2292 0.3050 C.3 1 UNK 0.0462 6 C1 -2.7181 -0.3010 1.7575 C.3 1 UNK 0.0006 7 C2 -1.1799 -0.2786 1.6455 C.3 1 UNK -0.0301 8 C3 -2.0966 -0.6898 -0.4819 C.3 1 UNK -0.0117 9 C4 0.1018 -1.1450 -0.4209 C.3 1 UNK 0.0392 10 C5 -1.7643 -1.1233 -1.7385 C.3 1 UNK -0.0035 11 C6 -0.3638 -1.4107 -1.6995 C.3 1 UNK 0.0025 12 C7 -3.5900 1.1738 -0.0871 C.2 1 UNK 0.0503 13 C8 1.4276 -1.2829 0.0913 C.2 1 UNK 0.1835 14 C9 2.4503 -0.1751 0.0484 C.3 1 UNK 0.0231 15 C10 2.0821 1.0190 -0.5097 C.3 1 UNK -0.0433 16 C11 3.6908 -0.4242 0.5705 C.3 1 UNK -0.0433 17 C12 3.0277 2.0436 -0.5492 C.3 1 UNK -0.0524 18 C13 4.6363 0.6006 0.5310 C.3 1 UNK -0.0524 19 C14 4.3046 1.8344 -0.0288 C.3 1 UNK -0.0530 20 H -0.1440 -0.7008 0.8839 H 1 UNK 0.2044 21 H1 -4.1541 -0.7986 0.1668 H 1 UNK 0.0418 22 H2 -3.0425 -1.2046 2.2298 H 1 UNK 0.0325 23 H3 -3.0780 0.5152 2.3484 H 1 UNK 0.0325 24 H4 -0.7937 0.7066 1.8040 H 1 UNK 0.0815 25 H5 -0.6874 -0.8896 2.3729 H 1 UNK 0.0815 26 H6 -3.0077 -0.6199 -1.0387 H 1 UNK 0.0858 27 H7 1.1344 -1.3106 -0.1945 H 1 UNK 0.0933 28 H8 -1.9672 -0.3602 -2.4606 H 1 UNK 0.0322 29 H9 -2.3333 -1.9850 -2.0188 H 1 UNK 0.0322 30 H10 -0.1995 -2.4410 -1.9371 H 1 UNK 0.0326 31 H11 0.1557 -0.8059 -2.4131 H 1 UNK 0.0326 32 H12 3.1780 0.6085 0.0113 H 1 UNK 0.0379 33 H13 1.2418 1.3830 0.0437 H 1 UNK 0.0272 34 H14 1.8968 0.7872 -1.5377 H 1 UNK 0.0272 35 H15 4.1001 -1.2554 0.0353 H 1 UNK 0.0272 36 H16 3.5142 -0.5845 1.6136 H 1 UNK 0.0272 37 H17 2.6087 2.8714 -0.0162 H 1 UNK 0.0265 38 H18 3.2069 2.1727 -1.5962 H 1 UNK 0.0265 39 H19 5.4741 0.2268 -0.0197 H 1 UNK 0.0265 40 H20 4.7906 0.8328 1.5640 H 1 UNK 0.0265 41 H21 4.4511 2.5694 0.7349 H 1 UNK 0.0265 42 H22 4.9341 1.8898 -0.8923 H 1 UNK 0.0265 @BOND 1 1 12 ar 2 2 12 ar 3 3 13 2 4 4 7 1 5 4 8 1 6 4 9 1 7 5 6 1 8 5 8 1 9 5 12 1 10 6 7 1 11 8 10 1 12 9 11 1 13 9 13 1 14 10 11 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 @MOLECULE FDBD00340 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1154 2.6499 -0.4619 F 1 UNK -0.2019 2 O 2.9252 2.2611 -0.3533 O.2 1 UNK -0.2861 3 O1 5.2271 1.3101 0.4885 O.co2 1 UNK -0.5443 4 O2 5.6093 -0.8127 -0.2713 O.co2 1 UNK -0.5443 5 N -3.0150 0.1116 0.0010 N.3 1 UNK -0.3041 6 N1 -5.7757 -0.5684 0.2563 N.4 1 UNK 0.2292 7 N2 1.4852 -1.4794 0.3311 N.4 1 UNK -0.1817 8 N3 -0.7903 -0.6745 0.1646 N.4 1 UNK -0.2873 9 C -3.4879 -1.2155 -0.4156 C.3 1 UNK 0.0537 10 C1 -3.8552 0.8073 0.9820 C.3 1 UNK 0.0537 11 C2 -4.9642 -1.1588 -0.8070 C.3 1 UNK -0.0175 12 C3 -5.3188 0.7905 0.5417 C.3 1 UNK -0.0175 13 C4 -1.6383 0.3609 -0.0341 C.3 1 UNK 0.1399 14 C5 0.5479 -0.4328 0.1300 C.3 1 UNK 0.2954 15 C6 1.0289 0.8663 -0.1075 C.3 1 UNK 0.1154 16 C7 -1.2340 1.6599 -0.2722 C.3 1 UNK 0.1623 17 C8 0.1283 1.9148 -0.3090 C.3 1 UNK -0.0043 18 C9 0.9319 -2.8059 0.5722 C.3 1 UNK 0.1498 19 C10 2.4891 1.1357 -0.1465 C.2 1 UNK 0.2085 20 C11 2.8389 -1.2162 0.2920 C.3 1 UNK 0.1856 21 C12 3.3955 -0.0191 0.0741 C.3 1 UNK 0.1081 22 C13 0.7323 -3.5675 -0.7219 C.3 1 UNK -0.0049 23 C14 4.8551 0.0828 0.0667 C.2 1 UNK 0.0811 24 H -5.6920 -1.1364 1.0994 H 1 UNK 0.2015 25 H1 -6.7494 -0.5365 -0.0457 H 1 UNK 0.2015 26 H2 -1.1339 -1.5821 0.3304 H 1 UNK 0.1728 27 H3 -3.3645 -1.9036 0.3944 H 1 UNK 0.0517 28 H4 -2.9174 -1.5363 -1.2621 H 1 UNK 0.0517 29 H5 -3.5260 1.8215 1.0711 H 1 UNK 0.0517 30 H6 -3.7719 0.3080 1.9247 H 1 UNK 0.0517 31 H7 -5.0671 -0.5673 -1.6927 H 1 UNK 0.0829 32 H8 -5.3064 -2.1584 -0.9762 H 1 UNK 0.0829 33 H9 -5.9219 1.2034 1.3231 H 1 UNK 0.0829 34 H10 -5.4072 1.3699 -0.3535 H 1 UNK 0.0829 35 H11 0.4741 2.8713 -0.4838 H 1 UNK 0.0657 36 H12 -0.0123 -2.7045 1.0652 H 1 UNK 0.1028 37 H13 1.6222 -3.3523 1.1803 H 1 UNK 0.1028 38 H14 3.4780 -2.0121 0.4441 H 1 UNK 0.1385 39 H15 0.0438 -3.0366 -1.3456 H 1 UNK 0.0291 40 H16 0.3417 -4.5402 -0.5067 H 1 UNK 0.0291 41 H17 1.6704 -3.6637 -1.2275 H 1 UNK 0.0291 @BOND 1 1 16 1 2 2 19 2 3 3 23 ar 4 4 23 ar 5 5 9 1 6 5 10 1 7 5 13 1 8 6 11 1 9 6 12 1 10 7 14 1 11 7 18 1 12 7 20 1 13 8 13 1 14 8 14 1 15 9 11 1 16 10 12 1 17 13 16 1 18 14 15 1 19 15 17 1 20 15 19 1 21 16 17 1 22 18 22 1 23 19 21 1 24 20 21 1 25 21 23 1 26 6 24 1 27 6 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 22 39 1 42 22 40 1 43 22 41 1 @MOLECULE FDBD00341 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4877 -1.0294 2.6459 O.3 1 UNK -0.3815 2 O1 -3.6521 2.6471 0.2905 O.3 1 UNK -0.4951 3 N 1.5648 0.1243 -0.7436 N.4 1 UNK 0.2399 4 N1 -2.6109 -2.6686 -0.8151 N.ar 1 UNK -0.2550 5 C 3.4829 1.3043 0.5548 C.3 1 UNK -0.0200 6 C1 1.6685 -0.4430 0.6270 C.3 1 UNK 0.0102 7 C2 2.7674 0.2701 1.4451 C.3 1 UNK -0.0032 8 C3 4.0195 0.6337 -0.7324 C.3 1 UNK 0.0203 9 C4 2.4069 2.3155 0.1181 C.3 1 UNK -0.0088 10 C5 2.8601 -0.1147 -1.4295 C.3 1 UNK -0.0249 11 C6 1.3272 1.5844 -0.6949 C.3 1 UNK -0.0312 12 C7 0.3242 -0.4413 1.3593 C.3 1 UNK 0.1232 13 C8 5.1849 -0.2706 -0.4638 C.2 1 UNK -0.0828 14 C9 -0.7329 -1.1951 0.5925 C.ar 1 UNK -0.0031 15 C10 6.4055 -0.0921 -0.9801 C.2 1 UNK -0.1022 16 C11 -1.9176 -0.5854 0.1786 C.ar 1 UNK 0.0097 17 C12 -0.4803 -2.5246 0.3113 C.ar 1 UNK -0.0372 18 C13 -2.8455 -1.3726 -0.5352 C.ar 1 UNK 0.0715 19 C14 -2.1951 0.7646 0.4527 C.ar 1 UNK -0.0104 20 C15 -1.4474 -3.2139 -0.3918 C.ar 1 UNK 0.0286 21 C16 -4.0300 -0.7717 -0.9525 C.ar 1 UNK -0.0323 22 C17 -3.3876 1.3399 0.0234 C.ar 1 UNK 0.1208 23 C18 -4.3060 0.5704 -0.6799 C.ar 1 UNK -0.0179 24 C19 -4.8942 3.1686 -0.1807 C.3 1 UNK 0.0788 25 H 1.1677 -0.5444 3.1391 H 1 UNK 0.2105 26 H1 0.7872 -0.3176 -1.2340 H 1 UNK 0.2037 27 H2 4.2953 1.7500 1.0898 H 1 UNK 0.0312 28 H3 1.9556 -1.4684 0.5221 H 1 UNK 0.0880 29 H4 2.3229 0.7670 2.2820 H 1 UNK 0.0324 30 H5 3.4767 -0.4513 1.7934 H 1 UNK 0.0324 31 H6 4.3917 1.3956 -1.3850 H 1 UNK 0.0398 32 H7 2.8552 3.0769 -0.4854 H 1 UNK 0.0320 33 H8 1.9638 2.7648 0.9822 H 1 UNK 0.0320 34 H9 2.7854 0.2258 -2.4411 H 1 UNK 0.0820 35 H10 3.0693 -1.1635 -1.3939 H 1 UNK 0.0820 36 H11 0.3737 1.7646 -0.2439 H 1 UNK 0.0814 37 H12 1.3577 1.9582 -1.6970 H 1 UNK 0.0814 38 H13 -0.0001 0.5741 1.4520 H 1 UNK 0.0701 39 H14 5.0359 -1.0808 0.1579 H 1 UNK 0.0571 40 H15 6.5892 0.7079 -1.6056 H 1 UNK 0.0532 41 H16 7.1637 -0.7543 -0.7530 H 1 UNK 0.0532 42 H17 0.3938 -2.9821 0.6140 H 1 UNK 0.0636 43 H18 -1.5105 1.3330 0.9755 H 1 UNK 0.0661 44 H19 -1.2720 -4.2076 -0.6082 H 1 UNK 0.0830 45 H20 -4.7211 -1.3314 -1.4760 H 1 UNK 0.0640 46 H21 -5.1923 0.9903 -1.0010 H 1 UNK 0.0655 47 H22 -4.9756 4.1994 0.0945 H 1 UNK 0.0660 48 H23 -5.7009 2.6180 0.2562 H 1 UNK 0.0660 49 H24 -4.9373 3.0794 -1.2461 H 1 UNK 0.0660 @BOND 1 1 12 1 2 2 22 1 3 2 24 1 4 3 6 1 5 3 10 1 6 3 11 1 7 4 18 ar 8 4 20 ar 9 5 7 1 10 5 8 1 11 5 9 1 12 6 7 1 13 6 12 1 14 8 10 1 15 8 13 1 16 9 11 1 17 12 14 1 18 13 15 2 19 14 16 ar 20 14 17 ar 21 16 18 ar 22 16 19 ar 23 17 20 ar 24 18 21 ar 25 19 22 ar 26 21 23 ar 27 22 23 ar 28 1 25 1 29 3 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 @MOLECULE FDBD00342 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.5574 1.5731 0.2630 S.O2 1 UNK 0.0758 2 S1 -3.5817 -2.4609 0.0901 S.2 1 UNK -0.0914 3 O -3.4452 2.3934 -0.5361 O.2 1 UNK -0.1497 4 O1 -2.3057 1.8494 1.6627 O.2 1 UNK -0.1497 5 O2 -0.6717 -2.3828 -0.3760 O.2 1 UNK -0.2846 6 O3 1.3339 -0.1661 -2.0367 O.3 1 UNK -0.8163 7 N -1.0789 1.3384 -0.5664 N.pl3 1 UNK -0.2021 8 N1 1.7556 -0.0170 0.2753 N.pl3 1 UNK -0.3161 9 N2 3.7498 -0.0127 1.5726 N.ar 1 UNK -0.2402 10 C -3.3260 0.0513 0.2870 C.ar 1 UNK 0.1266 11 C1 -0.4627 0.0224 -0.5566 C.2 1 UNK 0.0995 12 C2 -2.5769 -1.0627 -0.0037 C.ar 1 UNK 0.0873 13 C3 -1.1849 -1.0998 -0.3270 C.2 1 UNK 0.2171 14 C4 -4.6832 -0.1946 0.5939 C.ar 1 UNK -0.0273 15 C5 -0.2682 2.5569 -0.8077 C.3 1 UNK 0.0237 16 C6 0.9751 -0.0649 -0.8683 C.2 1 UNK -0.0528 17 C7 -4.9605 -1.5402 0.5199 C.ar 1 UNK -0.0217 18 C8 3.1685 -0.0751 0.3537 C.ar 1 UNK 0.1217 19 C9 3.8700 -0.1934 -0.8352 C.ar 1 UNK -0.0216 20 C10 5.2577 -0.2518 -0.7689 C.ar 1 UNK -0.0571 21 C11 5.1002 -0.0722 1.5975 C.ar 1 UNK 0.0297 22 C12 5.8922 -0.1907 0.4669 C.ar 1 UNK -0.0435 23 H 1.2738 0.0669 1.1297 H 1 UNK 0.1520 24 H1 -5.3713 0.5343 0.8396 H 1 UNK 0.0643 25 H2 -0.9015 3.4188 -0.7755 H 1 UNK 0.0446 26 H3 0.1965 2.4915 -1.7693 H 1 UNK 0.0446 27 H4 0.4852 2.6394 -0.0524 H 1 UNK 0.0446 28 H5 -5.8911 -1.9474 0.7022 H 1 UNK 0.0694 29 H6 3.3781 -0.2368 -1.7414 H 1 UNK 0.0652 30 H7 5.8144 -0.3401 -1.6333 H 1 UNK 0.0619 31 H8 5.5700 -0.0265 2.5152 H 1 UNK 0.0830 32 H9 6.9208 -0.2323 0.5396 H 1 UNK 0.0633 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 10 1 5 2 12 ar 6 2 17 ar 7 5 13 2 8 6 16 0 9 7 11 1 10 7 15 1 11 8 16 1 12 8 18 1 13 9 18 ar 14 9 21 ar 15 10 12 ar 16 10 14 ar 17 11 13 0 18 11 16 2 19 12 13 1 20 14 17 ar 21 18 19 ar 22 19 20 ar 23 20 22 ar 24 21 22 ar 25 8 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 15 27 1 30 17 28 1 31 19 29 1 32 20 30 1 33 21 31 1 34 22 32 1 @MOLECULE FDBD00343 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5787 -1.9919 0.4990 O.3 1 UNK -0.4855 2 O1 -0.3951 2.6957 -0.8292 O.3 1 UNK -0.5063 3 C -2.7626 -0.9279 0.1684 C.3 1 UNK 0.0091 4 C1 -2.1208 0.3156 -0.4942 C.3 1 UNK 0.0158 5 C2 -1.8900 -2.1827 -0.0737 C.3 1 UNK 0.1087 6 C3 -4.2255 -1.0355 -0.2831 C.3 1 UNK -0.0421 7 C4 -0.6628 0.3922 -0.0810 C.ar 1 UNK 0.0428 8 C5 -5.0238 0.1842 0.1928 C.3 1 UNK -0.0316 9 C6 -2.9653 1.5429 -0.2199 C.2 1 UNK -0.0770 10 C7 -4.2731 1.4881 0.0931 C.2 1 UNK -0.0759 11 C8 0.0013 -0.7572 0.3763 C.ar 1 UNK 0.1288 12 C9 -2.4784 -3.4921 0.4747 C.3 1 UNK -0.0249 13 C10 -1.6307 -2.3886 -1.5769 C.3 1 UNK -0.0249 14 C11 0.0890 1.5706 -0.2281 C.ar 1 UNK 0.1243 15 C12 1.3498 -0.7035 0.7501 C.ar 1 UNK -0.0162 16 C13 -5.0789 2.7258 0.3636 C.3 1 UNK -0.0438 17 C14 2.0651 0.4844 0.6346 C.ar 1 UNK -0.0404 18 C15 1.4370 1.6193 0.1358 C.ar 1 UNK -0.0165 19 C16 3.5035 0.5330 1.0232 C.3 1 UNK -0.0275 20 C17 4.4822 0.1832 -0.1131 C.3 1 UNK -0.0491 21 C18 5.9447 0.1800 0.3428 C.3 1 UNK -0.0530 22 C19 6.8816 -0.1965 -0.8055 C.3 1 UNK -0.0559 23 C20 8.3316 -0.2391 -0.3500 C.3 1 UNK -0.0653 24 H -1.2913 2.7335 -1.1000 H 1 UNK 0.2921 25 H1 -2.7932 -0.8335 1.2338 H 1 UNK 0.0348 26 H2 -2.1073 0.2459 -1.5618 H 1 UNK 0.0398 27 H3 -4.6576 -1.9227 0.1304 H 1 UNK 0.0272 28 H4 -4.2565 -1.0747 -1.3519 H 1 UNK 0.0272 29 H5 -5.2949 0.0299 1.2163 H 1 UNK 0.0310 30 H6 -5.8738 0.2674 -0.4517 H 1 UNK 0.0310 31 H7 -2.5143 2.4694 -0.2760 H 1 UNK 0.0578 32 H8 -2.6720 -3.3852 1.5216 H 1 UNK 0.0268 33 H9 -1.7809 -4.2887 0.3205 H 1 UNK 0.0268 34 H10 -3.3920 -3.7141 -0.0361 H 1 UNK 0.0268 35 H11 -1.2191 -1.4932 -1.9938 H 1 UNK 0.0268 36 H12 -2.5519 -2.6205 -2.0693 H 1 UNK 0.0268 37 H13 -0.9408 -3.1952 -1.7126 H 1 UNK 0.0268 38 H14 1.8157 -1.5497 1.1133 H 1 UNK 0.0657 39 H15 -6.0879 2.4518 0.5909 H 1 UNK 0.0274 40 H16 -5.0665 3.3556 -0.5014 H 1 UNK 0.0274 41 H17 -4.6565 3.2520 1.1940 H 1 UNK 0.0274 42 H18 1.9669 2.4990 0.0341 H 1 UNK 0.0657 43 H19 3.6576 -0.1609 1.8229 H 1 UNK 0.0313 44 H20 3.7099 1.5449 1.3030 H 1 UNK 0.0313 45 H21 4.3696 0.9045 -0.8954 H 1 UNK 0.0268 46 H22 4.2470 -0.8055 -0.4478 H 1 UNK 0.0268 47 H23 6.0616 -0.5293 1.1353 H 1 UNK 0.0265 48 H24 6.1973 1.1646 0.6770 H 1 UNK 0.0265 49 H25 6.7835 0.5285 -1.5863 H 1 UNK 0.0263 50 H26 6.6104 -1.1710 -1.1545 H 1 UNK 0.0263 51 H27 8.6230 0.7279 0.0035 H 1 UNK 0.0230 52 H28 8.9556 -0.5212 -1.1722 H 1 UNK 0.0230 53 H29 8.4367 -0.9539 0.4392 H 1 UNK 0.0230 @BOND 1 1 5 1 2 1 11 1 3 2 14 1 4 3 4 1 5 3 5 1 6 3 6 1 7 4 7 1 8 4 9 1 9 5 12 1 10 5 13 1 11 6 8 1 12 7 11 ar 13 7 14 ar 14 8 10 1 15 9 10 2 16 10 16 1 17 11 15 ar 18 14 18 ar 19 15 17 ar 20 17 18 ar 21 17 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 2 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 6 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 12 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @MOLECULE FDBD00344 76 80 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -10.0105 0.9276 1.3499 Cl 1 UNK -0.0835 2 S 2.3846 2.2472 -0.8625 S.3 1 UNK -0.1521 3 O 6.0813 3.9763 -2.2895 O.co2 1 UNK -0.5498 4 O1 6.0171 4.4947 -0.0743 O.co2 1 UNK -0.5498 5 O2 4.1012 -3.0962 1.9972 O.3 1 UNK -0.3845 6 N -5.1059 0.2032 0.2693 N.ar 1 UNK -0.2472 7 C 3.1426 4.7991 -0.3249 C.3 1 UNK -0.0151 8 C1 3.0018 5.9912 0.5756 C.3 1 UNK -0.0458 9 C2 1.8864 5.6191 -0.3567 C.3 1 UNK -0.0458 10 C3 3.0758 3.4440 0.2953 C.3 1 UNK 0.0002 11 C4 4.0731 4.9052 -1.4818 C.3 1 UNK -0.0068 12 C5 5.4776 4.4508 -1.1698 C.2 1 UNK 0.0423 13 C6 2.4715 0.7704 0.2442 C.3 1 UNK 0.0305 14 C7 2.6365 -0.4976 -0.6418 C.3 1 UNK -0.0331 15 C8 1.3284 0.7653 1.2021 C.ar 1 UNK -0.0339 16 C9 2.9835 -1.7729 0.1488 C.3 1 UNK -0.0260 17 C10 0.0240 0.6172 0.7306 C.ar 1 UNK -0.0504 18 C11 1.5637 0.9089 2.5695 C.ar 1 UNK -0.0575 19 C12 3.2839 -2.9910 -0.6862 C.ar 1 UNK -0.0414 20 C13 3.6119 -4.2078 -0.0884 C.ar 1 UNK -0.0135 21 C14 -1.0451 0.6129 1.6266 C.ar 1 UNK -0.0247 22 C15 0.4947 0.9044 3.4654 C.ar 1 UNK -0.0609 23 C16 3.6762 -4.3411 1.3978 C.3 1 UNK 0.0856 24 C17 3.2303 -2.8890 -2.0764 C.ar 1 UNK -0.0582 25 C18 -0.8097 0.7564 2.9939 C.ar 1 UNK -0.0546 26 C19 3.8866 -5.3224 -0.8807 C.ar 1 UNK -0.0556 27 C20 3.5048 -4.0037 -2.8687 C.ar 1 UNK -0.0615 28 C21 -2.4235 0.4572 1.1293 C.2 1 UNK -0.0526 29 C22 4.6877 -5.3953 1.9132 C.3 1 UNK -0.0321 30 C23 2.2812 -4.6616 1.9780 C.3 1 UNK -0.0321 31 C24 3.8329 -5.2204 -2.2707 C.ar 1 UNK -0.0614 32 C25 -2.7655 -0.0611 -0.0740 C.2 1 UNK -0.0357 33 C26 -4.1269 -0.2322 -0.5565 C.ar 1 UNK 0.0646 34 C27 -4.3541 -0.8100 -1.7891 C.ar 1 UNK -0.0357 35 C28 -6.3840 0.0669 -0.1313 C.ar 1 UNK 0.0730 36 C29 -5.6720 -0.9491 -2.1992 C.ar 1 UNK -0.0506 37 C30 -6.7169 -0.5113 -1.3743 C.ar 1 UNK 0.0005 38 C31 -7.4224 0.5016 0.6878 C.ar 1 UNK -0.0174 39 C32 -8.0621 -0.6380 -1.7604 C.ar 1 UNK -0.0512 40 C33 -8.7599 0.3757 0.3041 C.ar 1 UNK 0.0430 41 C34 -9.0806 -0.1949 -0.9214 C.ar 1 UNK -0.0427 42 H 4.9779 -2.8568 1.6582 H 1 UNK 0.2106 43 H1 3.5813 6.8718 0.3920 H 1 UNK 0.0271 44 H2 3.0835 6.1572 1.6295 H 1 UNK 0.0271 45 H3 0.9749 5.2168 0.0333 H 1 UNK 0.0271 46 H4 1.3351 6.1295 -1.1186 H 1 UNK 0.0271 47 H5 4.0622 3.1355 0.5725 H 1 UNK 0.0382 48 H6 2.4455 3.4913 1.1587 H 1 UNK 0.0382 49 H7 4.1098 5.9280 -1.7939 H 1 UNK 0.0330 50 H8 3.6969 4.2597 -2.2478 H 1 UNK 0.0330 51 H9 3.3298 0.7937 0.8827 H 1 UNK 0.0461 52 H10 3.4200 -0.3155 -1.3474 H 1 UNK 0.0282 53 H11 1.6913 -0.6722 -1.1119 H 1 UNK 0.0282 54 H12 2.1531 -2.0042 0.7828 H 1 UNK 0.0314 55 H13 3.8844 -1.5524 0.6823 H 1 UNK 0.0314 56 H14 -0.1501 0.5108 -0.2810 H 1 UNK 0.0626 57 H15 2.5288 1.0185 2.9183 H 1 UNK 0.0621 58 H16 0.6688 1.0106 4.4771 H 1 UNK 0.0618 59 H17 2.9875 -1.9888 -2.5187 H 1 UNK 0.0620 60 H18 -1.6007 0.7531 3.6568 H 1 UNK 0.0623 61 H19 4.1296 -6.2226 -0.4384 H 1 UNK 0.0621 62 H20 3.4651 -3.9282 -3.8972 H 1 UNK 0.0618 63 H21 -3.1892 0.7680 1.7474 H 1 UNK 0.0624 64 H22 5.6583 -5.1820 1.5166 H 1 UNK 0.0260 65 H23 4.3794 -6.3699 1.5969 H 1 UNK 0.0260 66 H24 4.7240 -5.3621 2.9821 H 1 UNK 0.0260 67 H25 1.5745 -3.9386 1.6277 H 1 UNK 0.0260 68 H26 2.3236 -4.6302 3.0467 H 1 UNK 0.0260 69 H27 1.9790 -5.6380 1.6615 H 1 UNK 0.0260 70 H28 4.0359 -6.0452 -2.8568 H 1 UNK 0.0618 71 H29 -1.9994 -0.3583 -0.6983 H 1 UNK 0.0639 72 H30 -3.5724 -1.1269 -2.3837 H 1 UNK 0.0639 73 H31 -5.8836 -1.3763 -3.1145 H 1 UNK 0.0625 74 H32 -7.1987 0.9273 1.6009 H 1 UNK 0.0653 75 H33 -8.2963 -1.0622 -2.6716 H 1 UNK 0.0625 76 H34 -10.0675 -0.2896 -1.2078 H 1 UNK 0.0632 @BOND 1 1 40 1 2 2 10 1 3 2 13 1 4 3 12 ar 5 4 12 ar 6 5 23 1 7 6 33 ar 8 6 35 ar 9 7 8 1 10 7 9 1 11 7 10 1 12 7 11 1 13 8 9 1 14 11 12 1 15 13 14 1 16 13 15 1 17 14 16 1 18 15 17 ar 19 15 18 ar 20 16 19 1 21 17 21 ar 22 18 22 ar 23 19 20 ar 24 19 24 ar 25 20 23 1 26 20 26 ar 27 21 25 ar 28 21 28 1 29 22 25 ar 30 23 29 1 31 23 30 1 32 24 27 ar 33 26 31 ar 34 27 31 ar 35 28 32 2 36 32 33 1 37 33 34 ar 38 34 36 ar 39 35 37 ar 40 35 38 ar 41 36 37 ar 42 37 39 ar 43 38 40 ar 44 39 41 ar 45 40 41 ar 46 5 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 11 49 1 54 11 50 1 55 13 51 1 56 14 52 1 57 14 53 1 58 16 54 1 59 16 55 1 60 17 56 1 61 18 57 1 62 22 58 1 63 24 59 1 64 25 60 1 65 26 61 1 66 27 62 1 67 28 63 1 68 29 64 1 69 29 65 1 70 29 66 1 71 30 67 1 72 30 68 1 73 30 69 1 74 31 70 1 75 32 71 1 76 34 72 1 77 36 73 1 78 38 74 1 79 39 75 1 80 41 76 1 @MOLECULE FDBD00345 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.2489 -0.7521 -0.5604 F 1 UNK -0.1659 2 F1 -4.8890 -0.2326 1.5144 F 1 UNK -0.1659 3 F2 -5.2626 1.3340 0.0532 F 1 UNK -0.1659 4 O 0.9228 0.5594 -0.8225 O.3 1 UNK -0.4840 5 N 4.0150 3.4020 -0.0208 N.4 1 UNK 0.2249 6 C 1.8384 0.2582 0.2325 C.3 1 UNK 0.1300 7 C1 3.0921 1.1338 0.0739 C.3 1 UNK 0.0287 8 C2 2.1195 -1.2259 0.1958 C.ar 1 UNK -0.0072 9 C3 2.7888 2.6305 0.1501 C.3 1 UNK -0.0302 10 C4 2.0930 -1.8912 -1.0190 C.ar 1 UNK -0.0551 11 C5 2.3977 -1.8928 1.3776 C.ar 1 UNK -0.0551 12 C6 -0.3912 0.4627 -0.5703 C.ar 1 UNK 0.1214 13 C7 2.3519 -3.2615 -1.0529 C.ar 1 UNK -0.0614 14 C8 2.6568 -3.2630 1.3438 C.ar 1 UNK -0.0614 15 C9 -1.1979 -0.4234 -1.3034 C.ar 1 UNK -0.0194 16 C10 -0.9894 1.2454 0.4311 C.ar 1 UNK -0.0194 17 C11 -3.1434 0.2602 -0.0448 C.ar 1 UNK 0.0550 18 C12 2.6338 -3.9473 0.1285 C.ar 1 UNK -0.0617 19 C13 3.7372 4.8307 0.0088 C.3 1 UNK -0.0449 20 C14 -2.5645 -0.5240 -1.0425 C.ar 1 UNK -0.0467 21 C15 -2.3560 1.1448 0.6921 C.ar 1 UNK -0.0467 22 C16 -4.6041 0.1523 0.2350 C.3 1 UNK 0.4174 23 H 4.4382 3.1624 -0.9174 H 1 UNK 0.2011 24 H1 4.6511 3.1774 0.7443 H 1 UNK 0.2011 25 H2 1.4360 0.4834 1.1980 H 1 UNK 0.0786 26 H3 3.5366 0.9239 -0.8765 H 1 UNK 0.0356 27 H4 3.7511 0.8991 0.8836 H 1 UNK 0.0356 28 H5 2.0967 2.8908 -0.6233 H 1 UNK 0.0815 29 H6 2.3667 2.8530 1.1078 H 1 UNK 0.0815 30 H7 1.8839 -1.3784 -1.8898 H 1 UNK 0.0621 31 H8 2.4131 -1.3812 2.2738 H 1 UNK 0.0621 32 H9 2.3349 -3.7678 -1.9520 H 1 UNK 0.0618 33 H10 2.8655 -3.7704 2.2179 H 1 UNK 0.0618 34 H11 -0.7750 -1.0061 -2.0428 H 1 UNK 0.0654 35 H12 -0.4118 1.9017 0.9794 H 1 UNK 0.0654 36 H13 2.8254 -4.9611 0.1035 H 1 UNK 0.0618 37 H14 3.0702 5.0810 -0.7895 H 1 UNK 0.0777 38 H15 4.6516 5.3743 -0.1067 H 1 UNK 0.0777 39 H16 3.2857 5.0869 0.9444 H 1 UNK 0.0777 40 H17 -3.1471 -1.1785 -1.5876 H 1 UNK 0.0624 41 H18 -2.7844 1.7248 1.4304 H 1 UNK 0.0624 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 6 1 5 4 12 1 6 5 9 1 7 5 19 1 8 6 7 1 9 6 8 1 10 7 9 1 11 8 10 ar 12 8 11 ar 13 10 13 ar 14 11 14 ar 15 12 15 ar 16 12 16 ar 17 13 18 ar 18 14 18 ar 19 15 20 ar 20 16 21 ar 21 17 20 ar 22 17 21 ar 23 17 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 21 41 1 @MOLECULE FDBD00346 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4189 -1.5888 -0.5152 O.3 1 UNK -0.4528 2 O1 1.6020 -1.2952 1.7606 O.2 1 UNK -0.2449 3 N -2.2268 -1.2292 0.0307 N.4 1 UNK 0.2318 4 C -3.0487 -0.0774 0.3969 C.3 1 UNK -0.0225 5 C1 -2.9244 1.0125 -0.6737 C.3 1 UNK -0.0097 6 C2 -4.5070 -0.5134 0.5750 C.3 1 UNK -0.0097 7 C3 -3.8302 2.2030 -0.3636 C.3 1 UNK -0.0480 8 C4 -5.4106 0.6791 0.8840 C.3 1 UNK -0.0480 9 C5 -5.2816 1.7716 -0.1736 C.3 1 UNK -0.0527 10 C6 -0.8288 -0.8465 -0.0943 C.3 1 UNK 0.0043 11 C7 0.0670 -2.0399 -0.4351 C.3 1 UNK 0.1399 12 C8 -0.2822 -2.6881 -1.7688 C.3 1 UNK -0.0226 13 C9 1.9230 -1.0244 0.6138 C.2 1 UNK 0.3396 14 C10 2.9452 -0.0026 0.2740 C.ar 1 UNK 0.0590 15 C11 3.9780 0.2275 1.1596 C.ar 1 UNK -0.0478 16 C12 2.8309 0.6847 -0.9170 C.ar 1 UNK -0.0478 17 C13 4.9386 1.1872 0.8404 C.ar 1 UNK -0.0610 18 C14 3.7916 1.6444 -1.2362 C.ar 1 UNK -0.0610 19 C15 4.8454 1.8956 -0.3574 C.ar 1 UNK -0.0617 20 H -2.5524 -1.6026 -0.8609 H 1 UNK 0.2017 21 H1 -2.3086 -1.9354 0.7621 H 1 UNK 0.2017 22 H2 -2.7048 0.3261 1.3263 H 1 UNK 0.0850 23 H3 -3.2011 0.6021 -1.6223 H 1 UNK 0.0320 24 H4 -1.9109 1.3552 -0.6899 H 1 UNK 0.0320 25 H5 -4.5652 -1.2130 1.3825 H 1 UNK 0.0320 26 H6 -4.8392 -0.9603 -0.3387 H 1 UNK 0.0320 27 H7 -3.7784 2.8990 -1.1746 H 1 UNK 0.0267 28 H8 -3.4928 2.6512 0.5475 H 1 UNK 0.0267 29 H9 -5.1377 1.0838 1.8362 H 1 UNK 0.0267 30 H10 -6.4246 0.3375 0.8899 H 1 UNK 0.0267 31 H11 -5.6578 1.4001 -1.1039 H 1 UNK 0.0265 32 H12 -5.8426 2.6217 0.1542 H 1 UNK 0.0265 33 H13 -0.5026 -0.4240 0.8331 H 1 UNK 0.0850 34 H14 -0.7514 -0.1381 -0.8924 H 1 UNK 0.0850 35 H15 -0.0771 -2.7683 0.3353 H 1 UNK 0.0785 36 H16 -0.1457 -1.9777 -2.5572 H 1 UNK 0.0267 37 H17 -1.3022 -3.0109 -1.7522 H 1 UNK 0.0267 38 H18 0.3560 -3.5309 -1.9337 H 1 UNK 0.0267 39 H19 4.0387 -0.3017 2.0435 H 1 UNK 0.0626 40 H20 2.0478 0.4920 -1.5609 H 1 UNK 0.0626 41 H21 5.7182 1.3731 1.4905 H 1 UNK 0.0618 42 H22 3.7227 2.1686 -2.1225 H 1 UNK 0.0618 43 H23 5.5561 2.6056 -0.5936 H 1 UNK 0.0618 @BOND 1 1 11 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 10 1 6 4 5 1 7 4 6 1 8 5 7 1 9 6 8 1 10 7 9 1 11 8 9 1 12 10 11 1 13 11 12 1 14 13 14 1 15 14 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 19 ar 20 18 19 ar 21 3 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 12 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 19 43 1 @MOLECULE FDBD00347 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8960 -1.1866 1.7837 O.2 1 UNK -0.2740 2 O1 0.8163 -0.3646 -1.8786 O.2 1 UNK -0.2742 3 O2 -3.2856 1.6490 -1.6243 O.2 1 UNK -0.2518 4 N -2.5868 0.3821 0.2081 N.am 1 UNK -0.2279 5 N1 -1.2151 0.6848 -1.6939 N.am 1 UNK -0.2388 6 C -0.2131 -0.2752 0.3129 C.3 1 UNK 0.1401 7 C1 0.3995 0.9514 1.0125 C.3 1 UNK 0.0405 8 C2 0.6173 -1.5195 0.6653 C.3 1 UNK -0.0114 9 C3 -1.6374 -0.4365 0.8410 C.2 1 UNK 0.2393 10 C4 -0.1417 -0.0273 -1.1848 C.2 1 UNK 0.2369 11 C5 0.3062 0.7990 2.5252 C.3 1 UNK -0.0500 12 C6 -2.4231 0.9697 -1.0613 C.2 1 UNK 0.3146 13 C7 0.1426 -2.7075 -0.1034 C.2 1 UNK -0.0896 14 C8 1.7976 1.1241 0.5914 C.1 1 UNK -0.0976 15 C9 -3.8971 0.5099 0.8348 C.3 1 UNK 0.0124 16 C10 0.9084 -3.3893 -0.9625 C.2 1 UNK -0.1026 17 C11 2.9399 1.2715 0.2506 C.1 1 UNK -0.1022 18 C12 4.3358 1.4513 -0.1660 C.3 1 UNK 0.0063 19 C13 5.0323 0.1138 -0.3504 C.3 1 UNK -0.0543 20 H -1.1123 1.0300 -2.6101 H 1 UNK 0.1591 21 H1 -0.1511 1.8243 0.7301 H 1 UNK 0.0445 22 H2 0.5239 -1.7188 1.7124 H 1 UNK 0.0322 23 H3 1.6400 -1.3328 0.4119 H 1 UNK 0.0322 24 H4 0.8511 -0.0698 2.8304 H 1 UNK 0.0242 25 H5 -0.7198 0.6951 2.8106 H 1 UNK 0.0242 26 H6 0.7218 1.6647 2.9972 H 1 UNK 0.0242 27 H7 -0.8309 -3.0205 0.0357 H 1 UNK 0.0567 28 H8 -3.8857 0.0232 1.7876 H 1 UNK 0.0434 29 H9 -4.6371 0.0544 0.2104 H 1 UNK 0.0434 30 H10 -4.1301 1.5459 0.9662 H 1 UNK 0.0434 31 H11 1.8862 -3.1010 -1.1232 H 1 UNK 0.0532 32 H12 0.5214 -4.2036 -1.4646 H 1 UNK 0.0532 33 H13 4.8535 2.0138 0.5827 H 1 UNK 0.0395 34 H14 4.3453 1.9694 -1.1021 H 1 UNK 0.0395 35 H15 5.0323 -0.4192 0.5774 H 1 UNK 0.0239 36 H16 6.0410 0.2777 -0.6676 H 1 UNK 0.0239 37 H17 4.5142 -0.4591 -1.0909 H 1 UNK 0.0239 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 6 7 1 10 6 8 1 11 6 9 1 12 6 10 1 13 7 11 1 14 7 14 1 15 8 13 1 16 13 16 2 17 14 17 3 18 17 18 1 19 18 19 1 20 5 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 11 24 1 25 11 25 1 26 11 26 1 27 13 27 1 28 15 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 18 33 1 34 18 34 1 35 19 35 1 36 19 36 1 37 19 37 1 @MOLECULE FDBD00348 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.9777 1.3560 -0.0637 C.ar 1 UNK -0.0392 2 C1 -2.0232 0.0552 -0.5675 C.ar 1 UNK 0.0419 3 C2 0.3836 -0.1599 -0.2703 C.ar 1 UNK 0.0541 4 C3 0.4289 1.1579 0.2095 C.ar 1 UNK 0.1854 5 C4 -0.8470 -0.6901 -0.6699 C.ar 1 UNK -0.0300 6 C5 -0.7507 1.8990 0.3226 C.ar 1 UNK -0.0088 7 C6 1.5998 -1.0631 -0.3688 C.2 1 UNK 0.0986 8 C7 1.4230 -2.5022 0.0756 C.ar 1 UNK 0.0022 9 N 2.7340 -0.6566 -0.8047 N.2 1 UNK -0.1518 10 N1 1.5839 1.7459 0.5824 N.2 1 UNK -0.0441 11 C8 0.2672 -2.8808 0.7661 C.ar 1 UNK -0.0525 12 C9 2.3940 -3.4744 -0.1856 C.ar 1 UNK -0.0525 13 C10 2.7273 0.7168 -1.2401 C.3 1 UNK 0.1630 14 O 3.7353 -1.3473 -0.8873 O.2 1 UNK -0.1680 15 C11 2.6901 1.5915 -0.0241 C.2 1 UNK 0.3102 16 Cl -3.5479 -0.6404 -1.0684 Cl 1 UNK -0.0835 17 C12 0.0792 -4.2006 1.1839 C.ar 1 UNK -0.0611 18 C13 2.2165 -4.7966 0.2293 C.ar 1 UNK -0.0611 19 C14 1.0559 -5.1622 0.9152 C.ar 1 UNK -0.0617 20 C15 3.8483 3.0157 1.5154 C.3 1 UNK 0.0670 21 N2 3.8026 2.1541 0.3483 N.pl3 1 UNK -0.2385 22 H -2.8432 1.9115 0.0225 H 1 UNK 0.0633 23 H1 -0.8866 -1.6498 -1.0474 H 1 UNK 0.0640 24 H2 -0.7143 2.8602 0.6965 H 1 UNK 0.0661 25 H3 -0.4574 -2.1749 0.9700 H 1 UNK 0.0624 26 H4 3.2538 -3.2113 -0.6920 H 1 UNK 0.0624 27 H5 1.8645 0.9009 -1.8456 H 1 UNK 0.0650 28 H6 3.6020 0.9257 -1.8199 H 1 UNK 0.0650 29 H7 -0.7803 -4.4647 1.6904 H 1 UNK 0.0618 30 H8 2.9422 -5.5025 0.0292 H 1 UNK 0.0618 31 H9 0.9207 -6.1382 1.2220 H 1 UNK 0.0618 32 H10 4.8459 3.3772 1.6530 H 1 UNK 0.0687 33 H11 3.5474 2.4615 2.3798 H 1 UNK 0.0687 34 H12 3.1853 3.8435 1.3738 H 1 UNK 0.0687 35 H13 4.6248 1.9931 -0.1687 H 1 UNK 0.2908 @BOND 1 2 1 ar 2 2 16 1 3 3 4 ar 4 3 7 1 5 4 6 ar 6 4 10 1 7 5 2 ar 8 5 3 ar 9 6 1 ar 10 7 8 1 11 7 9 2 12 8 11 ar 13 8 12 ar 14 9 13 1 15 9 14 2 16 10 15 2 17 11 17 ar 18 12 18 ar 19 13 15 1 20 15 21 1 21 17 19 ar 22 18 19 ar 23 21 20 1 24 1 22 1 25 5 23 1 26 6 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 21 35 1 @MOLECULE FDBD00349 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5366 -1.8702 1.6645 S.2 1 UNK -0.0979 2 O -0.1372 0.3493 -0.8990 O.3 1 UNK -0.4829 3 N -4.6900 1.9586 -0.4704 N.4 1 UNK 0.2249 4 C -1.2748 0.2805 -0.0442 C.3 1 UNK 0.1360 5 C1 -2.3929 1.1277 -0.6650 C.3 1 UNK 0.0292 6 C2 -3.6658 1.1498 0.1816 C.3 1 UNK -0.0302 7 C3 -1.6367 -1.1784 0.1187 C.ar 1 UNK 0.0301 8 C4 0.9939 0.9109 -0.3784 C.ar 1 UNK 0.1291 9 C5 2.1925 0.1853 -0.2824 C.ar 1 UNK 0.0238 10 C6 3.3379 0.8106 0.2652 C.ar 1 UNK -0.0144 11 C7 -2.0462 -2.0393 -0.8478 C.ar 1 UNK -0.0480 12 C8 0.9254 2.2338 0.0597 C.ar 1 UNK -0.0193 13 C9 2.2796 -1.1470 -0.7181 C.ar 1 UNK -0.0505 14 C10 3.2509 2.1430 0.7008 C.ar 1 UNK -0.0538 15 C11 2.0518 2.8488 0.5980 C.ar 1 UNK -0.0577 16 C12 4.5366 0.0852 0.3611 C.ar 1 UNK -0.0539 17 C13 -2.2935 -3.3338 -0.3065 C.ar 1 UNK -0.0544 18 C14 -2.0558 -3.3816 1.0495 C.ar 1 UNK -0.0240 19 C15 -5.9228 1.9570 0.3039 C.3 1 UNK -0.0449 20 C16 3.4787 -1.8527 -0.6150 C.ar 1 UNK -0.0611 21 C17 4.6051 -1.2377 -0.0764 C.ar 1 UNK -0.0612 22 H -4.8773 1.5768 -1.3975 H 1 UNK 0.2011 23 H1 -4.3512 2.9180 -0.5425 H 1 UNK 0.2011 24 H2 -1.0901 0.6772 0.9322 H 1 UNK 0.0791 25 H3 -2.6307 0.7259 -1.6278 H 1 UNK 0.0357 26 H4 -2.0340 2.1336 -0.7296 H 1 UNK 0.0357 27 H5 -4.0280 0.1501 0.3015 H 1 UNK 0.0815 28 H6 -3.4419 1.5742 1.1380 H 1 UNK 0.0815 29 H7 -2.1628 -1.7894 -1.8423 H 1 UNK 0.0627 30 H8 0.0388 2.7566 -0.0155 H 1 UNK 0.0654 31 H9 1.4481 -1.6087 -1.1186 H 1 UNK 0.0625 32 H10 4.0825 2.6047 1.1011 H 1 UNK 0.0624 33 H11 2.0001 3.8275 0.9213 H 1 UNK 0.0619 34 H12 5.3755 0.5354 0.7593 H 1 UNK 0.0624 35 H13 -2.6131 -4.1408 -0.8647 H 1 UNK 0.0623 36 H14 -2.1764 -4.2285 1.6267 H 1 UNK 0.0693 37 H15 -6.2900 0.9555 0.3877 H 1 UNK 0.0777 38 H16 -6.6535 2.5649 -0.1876 H 1 UNK 0.0777 39 H17 -5.7310 2.3495 1.2807 H 1 UNK 0.0777 40 H18 3.5305 -2.8314 -0.9383 H 1 UNK 0.0618 41 H19 5.4916 -1.7606 -0.0006 H 1 UNK 0.0618 @BOND 1 1 7 ar 2 1 18 ar 3 2 4 1 4 2 8 1 5 3 6 1 6 3 19 1 7 4 5 1 8 4 7 1 9 5 6 1 10 7 11 ar 11 8 9 ar 12 8 12 ar 13 9 10 ar 14 9 13 ar 15 10 14 ar 16 10 16 ar 17 11 17 ar 18 12 15 ar 19 13 20 ar 20 14 15 ar 21 16 21 ar 22 17 18 ar 23 20 21 ar 24 3 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 21 41 1 @MOLECULE FDBD00350 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.0532 -1.3975 -0.9548 Cl 1 UNK -0.0835 2 S -0.4721 2.1681 1.4743 S.3 1 UNK -0.0857 3 N -0.0573 -0.0750 -0.6375 N.pl3 1 UNK -0.2981 4 N1 2.4307 -2.2659 0.6091 N.4 1 UNK 0.2309 5 C 0.2610 -1.3541 -1.2851 C.3 1 UNK 0.0221 6 C1 0.1350 -2.5090 -0.2922 C.3 1 UNK 0.0036 7 C2 1.0185 -2.3789 0.9524 C.3 1 UNK -0.0309 8 C3 -1.3932 0.1236 -0.2059 C.ar 1 UNK 0.0493 9 C4 0.9781 0.8901 -0.5542 C.ar 1 UNK 0.0479 10 C5 -1.7119 1.1264 0.7313 C.ar 1 UNK 0.0342 11 C6 0.8942 1.9689 0.3480 C.ar 1 UNK 0.0341 12 C7 -2.4653 -0.6413 -0.7153 C.ar 1 UNK -0.0209 13 C8 2.1163 0.8396 -1.3884 C.ar 1 UNK -0.0393 14 C9 -3.0396 1.3244 1.1501 C.ar 1 UNK -0.0448 15 C10 1.9200 2.9282 0.4206 C.ar 1 UNK -0.0462 16 C11 2.8939 -3.4755 -0.0735 C.3 1 UNK -0.0433 17 C12 3.2350 -2.0201 1.8074 C.3 1 UNK -0.0433 18 C13 -3.7837 -0.4370 -0.2993 C.ar 1 UNK 0.0428 19 C14 3.1306 1.7983 -1.3158 C.ar 1 UNK -0.0599 20 C15 -4.0708 0.5448 0.6366 C.ar 1 UNK -0.0422 21 C16 3.0338 2.8421 -0.4080 C.ar 1 UNK -0.0606 22 H 2.5416 -1.4737 -0.0238 H 1 UNK 0.2028 23 H1 1.2634 -1.3192 -1.6577 H 1 UNK 0.0470 24 H2 -0.4283 -1.5140 -2.0877 H 1 UNK 0.0470 25 H3 0.4011 -3.4140 -0.7973 H 1 UNK 0.0332 26 H4 -0.8778 -2.5033 0.0528 H 1 UNK 0.0332 27 H5 0.7239 -1.5054 1.4956 H 1 UNK 0.0815 28 H6 0.8911 -3.2623 1.5425 H 1 UNK 0.0815 29 H7 -2.2693 -1.3733 -1.4159 H 1 UNK 0.0651 30 H8 2.2017 0.0715 -2.0724 H 1 UNK 0.0636 31 H9 -3.2513 2.0563 1.8462 H 1 UNK 0.0630 32 H10 1.8455 3.7047 1.0962 H 1 UNK 0.0629 33 H11 2.7840 -4.3170 0.5781 H 1 UNK 0.0777 34 H12 3.9241 -3.3626 -0.3396 H 1 UNK 0.0777 35 H13 2.3121 -3.6309 -0.9580 H 1 UNK 0.0777 36 H14 3.1295 -2.8433 2.4828 H 1 UNK 0.0777 37 H15 2.8999 -1.1226 2.2839 H 1 UNK 0.0777 38 H16 4.2634 -1.9148 1.5313 H 1 UNK 0.0777 39 H17 3.9514 1.7295 -1.9376 H 1 UNK 0.0618 40 H18 -5.0424 0.6961 0.9499 H 1 UNK 0.0632 41 H19 3.7826 3.5497 -0.3477 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 10 1 3 2 11 1 4 3 5 1 5 3 8 1 6 3 9 1 7 4 7 1 8 4 16 1 9 4 17 1 10 5 6 1 11 6 7 1 12 8 10 ar 13 8 12 ar 14 9 11 ar 15 9 13 ar 16 10 14 ar 17 11 15 ar 18 12 18 ar 19 13 19 ar 20 14 20 ar 21 15 21 ar 22 18 20 ar 23 19 21 ar 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 21 41 1 @MOLECULE FDBD00351 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8212 -1.2293 0.1815 N.4 1 UNK 0.2209 2 C 0.7449 -0.0106 -0.2103 C.3 1 UNK 0.0140 3 C1 -1.1073 0.0392 1.5192 C.3 1 UNK -0.0398 4 C2 -1.4046 1.2517 -0.6700 C.3 1 UNK -0.0398 5 C3 -1.4191 -1.2678 -0.6128 C.3 1 UNK -0.0398 6 C4 0.4158 0.0255 1.3010 C.3 1 UNK -0.0394 7 C5 0.1193 1.2347 -0.8823 C.3 1 UNK -0.0394 8 C6 0.1049 -1.2777 -0.8254 C.3 1 UNK -0.0394 9 C7 -1.7052 1.2813 0.8378 C.3 1 UNK -0.0473 10 C8 -1.7195 -1.2255 0.8946 C.3 1 UNK -0.0473 11 C9 -2.0153 -0.0192 -1.2836 C.3 1 UNK -0.0473 12 C10 2.2609 -0.0241 -0.4237 C.3 1 UNK -0.0215 13 C11 2.9041 1.2217 0.1740 C.3 1 UNK -0.0212 14 H 2.3805 -2.0524 -0.2292 H 1 UNK 0.1997 15 H1 2.6483 -1.2169 1.1867 H 1 UNK 0.1997 16 H2 3.8262 -1.2604 0.0097 H 1 UNK 0.1997 17 H3 -1.3218 0.0642 2.5672 H 1 UNK 0.0301 18 H4 -1.8251 2.1167 -1.1389 H 1 UNK 0.0301 19 H5 -1.8496 -2.1484 -1.0419 H 1 UNK 0.0301 20 H6 0.8417 0.9067 1.7334 H 1 UNK 0.0275 21 H7 0.8247 -0.8472 1.7658 H 1 UNK 0.0275 22 H8 0.3287 1.2115 -1.9314 H 1 UNK 0.0275 23 H9 0.5404 2.1144 -0.4421 H 1 UNK 0.0275 24 H10 0.5204 -2.1452 -0.3567 H 1 UNK 0.0275 25 H11 0.3081 -1.2935 -1.8758 H 1 UNK 0.0275 26 H12 -1.2755 2.1621 1.2673 H 1 UNK 0.0271 27 H13 -2.7652 1.2854 0.9840 H 1 UNK 0.0271 28 H14 -2.7789 -1.2171 1.0444 H 1 UNK 0.0271 29 H15 -1.2930 -2.0887 1.3614 H 1 UNK 0.0271 30 H16 -1.8016 -0.0442 -2.3317 H 1 UNK 0.0271 31 H17 -3.0739 -0.0096 -1.1284 H 1 UNK 0.0271 32 H18 2.4658 -0.0251 -1.4739 H 1 UNK 0.0853 33 H19 2.7155 1.2503 1.2269 H 1 UNK 0.0284 34 H20 2.4886 2.0936 -0.2866 H 1 UNK 0.0284 35 H21 3.9598 1.1959 0.0013 H 1 UNK 0.0284 @BOND 1 1 12 1 2 2 6 1 3 2 7 1 4 2 8 1 5 2 12 1 6 3 6 1 7 3 9 1 8 3 10 1 9 4 7 1 10 4 9 1 11 4 11 1 12 5 8 1 13 5 10 1 14 5 11 1 15 12 13 1 16 1 14 1 17 1 15 1 18 1 16 1 19 3 17 1 20 4 18 1 21 5 19 1 22 6 20 1 23 6 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 @MOLECULE FDBD00352 87 89 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2481 -1.5435 -0.0318 O.3 1 UNK -0.3408 2 O1 -1.0143 1.2262 -0.0189 O.3 1 UNK -0.3372 3 O2 1.6187 0.4791 2.3746 O.3 1 UNK -0.3864 4 O3 -0.7154 -3.6608 0.9232 O.3 1 UNK -0.3403 5 O4 -1.9669 3.0045 1.2262 O.3 1 UNK -0.3375 6 O5 -0.3871 -2.6479 -2.5716 O.3 1 UNK -0.3812 7 O6 -3.5554 0.0746 -0.3225 O.3 1 UNK -0.3841 8 O7 -4.3071 -3.3663 0.1595 O.3 1 UNK -0.3834 9 O8 -5.0786 2.2906 -1.3926 O.3 1 UNK -0.3864 10 O9 -3.4770 4.6550 -1.7036 O.3 1 UNK -0.3864 11 O10 4.4438 -1.5561 -1.7036 O.2 1 UNK -0.2730 12 O11 -1.6527 -3.7443 3.4833 O.3 1 UNK -0.3924 13 O12 6.8243 -1.3551 -0.5031 O.3 1 UNK -0.3824 14 N 3.3036 -0.6804 0.1187 N.am 1 UNK -0.3076 15 N1 2.5248 2.2729 0.1922 N.4 1 UNK 0.2227 16 N2 -3.1638 -3.6565 -2.4905 N.4 1 UNK 0.2246 17 N3 -0.5372 5.4195 1.3645 N.4 1 UNK 0.2204 18 N4 6.2986 2.8934 -0.1960 N.4 1 UNK 0.2186 19 C 0.9202 -1.0504 0.6256 C.3 1 UNK 0.1086 20 C1 0.2427 1.4238 0.6315 C.3 1 UNK 0.1322 21 C2 1.9786 -0.7591 -0.4492 C.3 1 UNK 0.0571 22 C3 0.5548 0.1783 1.4760 C.3 1 UNK 0.1145 23 C4 1.3141 1.7359 -0.4302 C.3 1 UNK 0.0069 24 C5 1.6412 0.4919 -1.2745 C.3 1 UNK 0.0137 25 C6 -0.1857 -2.9586 -0.2015 C.3 1 UNK 0.1913 26 C7 -2.0964 1.6431 0.8116 C.3 1 UNK 0.1887 27 C8 -0.9272 -3.3750 -1.4736 C.3 1 UNK 0.1506 28 C9 -2.4343 -3.1227 -1.3342 C.3 1 UNK 0.0360 29 C10 -3.4606 1.4101 0.1602 C.3 1 UNK 0.1341 30 C11 -2.9594 -3.7821 -0.0481 C.3 1 UNK 0.1283 31 C12 -3.7099 2.3830 -0.9905 C.3 1 UNK 0.1142 32 C13 -2.1001 -3.3866 1.1635 C.3 1 UNK 0.1159 33 C14 -3.4360 3.8217 -0.5476 C.3 1 UNK 0.1147 34 C15 -2.0719 3.9387 0.1457 C.3 1 UNK 0.1294 35 C16 4.4357 -1.0908 -0.5659 C.2 1 UNK 0.2421 36 C17 -2.4938 -4.1564 2.4216 C.3 1 UNK 0.0731 37 C18 -1.8458 5.3284 0.7348 C.3 1 UNK -0.0058 38 C19 5.7132 -0.8806 0.2389 C.3 1 UNK 0.1357 39 C20 5.9422 0.5901 0.6082 C.3 1 UNK 0.0219 40 C21 6.0680 1.5124 -0.6101 C.3 1 UNK -0.0325 41 H 1.8203 -0.3038 2.9107 H 1 UNK 0.2100 42 H1 0.5645 -2.8234 -2.6389 H 1 UNK 0.2103 43 H2 -3.3973 -0.5449 0.4070 H 1 UNK 0.2101 44 H3 -4.8449 -3.6181 -0.6075 H 1 UNK 0.2102 45 H4 -5.2714 1.3836 -1.6774 H 1 UNK 0.2100 46 H5 -4.3434 4.5716 -2.1317 H 1 UNK 0.2100 47 H6 -1.8916 -4.2259 4.2907 H 1 UNK 0.2095 48 H7 6.6825 -2.2854 -0.7383 H 1 UNK 0.2104 49 H8 3.4067 -0.3205 1.0293 H 1 UNK 0.1491 50 H9 2.2861 3.0954 0.7462 H 1 UNK 0.1998 51 H10 3.1930 2.5336 -0.5330 H 1 UNK 0.1998 52 H11 2.9391 1.5640 0.7973 H 1 UNK 0.1998 53 H12 -2.8156 -3.2192 -3.3437 H 1 UNK 0.1999 54 H13 -4.1585 -3.4558 -2.3872 H 1 UNK 0.1999 55 H14 -3.0243 -4.6655 -2.5443 H 1 UNK 0.1999 56 H15 -0.4097 6.3553 1.7499 H 1 UNK 0.1995 57 H16 0.1875 5.2359 0.6706 H 1 UNK 0.1995 58 H17 -0.4721 4.7312 2.1144 H 1 UNK 0.1995 59 H18 6.3788 3.4870 -1.0216 H 1 UNK 0.1994 60 H19 7.1611 2.9463 0.3459 H 1 UNK 0.1994 61 H20 5.5170 3.2116 0.3769 H 1 UNK 0.1994 62 H21 1.3299 -1.7692 1.3041 H 1 UNK 0.0642 63 H22 0.2214 2.2602 1.2985 H 1 UNK 0.0681 64 H23 1.9674 -1.5872 -1.1267 H 1 UNK 0.0527 65 H24 -0.3351 -0.0755 2.0132 H 1 UNK 0.0648 66 H25 0.9154 2.4819 -1.0855 H 1 UNK 0.0877 67 H26 0.7930 0.2703 -1.8880 H 1 UNK 0.0340 68 H27 2.5151 0.7287 -1.8447 H 1 UNK 0.0340 69 H28 0.8481 -3.2207 -0.2881 H 1 UNK 0.0939 70 H29 -2.0446 1.0258 1.6840 H 1 UNK 0.0938 71 H30 -0.7964 -4.4238 -1.6405 H 1 UNK 0.0702 72 H31 -2.5930 -2.0656 -1.2875 H 1 UNK 0.0904 73 H32 -4.2052 1.5777 0.9101 H 1 UNK 0.0671 74 H33 -2.9106 -4.8457 -0.1541 H 1 UNK 0.0678 75 H34 -3.0567 2.1296 -1.7992 H 1 UNK 0.0648 76 H35 -2.2650 -2.3394 1.3084 H 1 UNK 0.0648 77 H36 -4.1788 4.1266 0.1597 H 1 UNK 0.0648 78 H37 -1.3403 3.7392 -0.6092 H 1 UNK 0.0678 79 H38 -3.5140 -3.9477 2.6678 H 1 UNK 0.0584 80 H39 -2.3861 -5.2080 2.2562 H 1 UNK 0.0584 81 H40 -1.9091 6.0551 -0.0480 H 1 UNK 0.0840 82 H41 -2.5952 5.5111 1.4764 H 1 UNK 0.0840 83 H42 5.6062 -1.4285 1.1517 H 1 UNK 0.0692 84 H43 6.8437 0.6595 1.1804 H 1 UNK 0.0347 85 H44 5.0854 0.9135 1.1615 H 1 UNK 0.0347 86 H45 6.8890 1.1858 -1.2135 H 1 UNK 0.0814 87 H46 5.1552 1.4701 -1.1668 H 1 UNK 0.0814 @BOND 1 1 19 1 2 1 25 1 3 2 20 1 4 2 26 1 5 3 22 1 6 4 25 1 7 4 32 1 8 5 26 1 9 5 34 1 10 6 27 1 11 7 29 1 12 8 30 1 13 9 31 1 14 10 33 1 15 11 35 2 16 12 36 1 17 13 38 1 18 14 21 1 19 14 35 am 20 15 23 1 21 16 28 1 22 17 37 1 23 18 40 1 24 19 21 1 25 19 22 1 26 20 22 1 27 20 23 1 28 21 24 1 29 23 24 1 30 25 27 1 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 36 1 38 33 34 1 39 34 37 1 40 35 38 1 41 38 39 1 42 39 40 1 43 3 41 1 44 6 42 1 45 7 43 1 46 8 44 1 47 9 45 1 48 10 46 1 49 12 47 1 50 13 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 15 52 1 55 16 53 1 56 16 54 1 57 16 55 1 58 17 56 1 59 17 57 1 60 17 58 1 61 18 59 1 62 18 60 1 63 18 61 1 64 19 62 1 65 20 63 1 66 21 64 1 67 22 65 1 68 23 66 1 69 24 67 1 70 24 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0.0300 17 C10 3.3788 -1.4186 0.0290 C.ar 1 UNK -0.0492 18 C11 4.3365 0.8205 -0.0494 C.ar 1 UNK -0.0407 19 C12 4.4915 -0.5763 0.0233 C.ar 1 UNK -0.0593 20 H -3.8705 0.8132 1.7554 H 1 UNK 0.1575 21 H1 2.0234 3.1969 -0.2384 H 1 UNK 0.1423 22 H2 3.7188 3.3737 -0.1942 H 1 UNK 0.1423 23 H3 -1.7534 -1.6567 -0.1809 H 1 UNK 0.0597 24 H4 -1.7177 -0.4997 -2.2851 H 1 UNK 0.0292 25 H5 -1.9195 1.0314 -1.4686 H 1 UNK 0.0292 26 H6 0.2236 1.5058 0.6633 H 1 UNK 0.0515 27 H7 0.2478 1.4854 -1.0327 H 1 UNK 0.0515 28 H8 -3.8474 -1.2712 -1.4293 H 1 UNK 0.0359 29 H9 -4.0532 0.2610 -2.2746 H 1 UNK 0.0359 30 H10 3.4808 -2.4442 0.0817 H 1 UNK 0.0625 31 H11 5.1724 1.4257 -0.0524 H 1 UNK 0.0636 32 H12 5.4389 -0.9824 0.0730 H 1 UNK 0.0618 @BOND 1 1 11 2 2 2 14 2 3 3 15 2 4 4 7 1 5 4 9 1 6 4 11 am 7 5 14 am 8 5 15 am 9 6 16 1 10 7 8 1 11 7 14 1 12 8 12 1 13 9 10 1 14 10 13 ar 15 10 16 ar 16 11 13 1 17 12 15 1 18 13 17 ar 19 16 18 ar 20 17 19 ar 21 18 19 ar 22 5 20 1 23 6 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 12 28 1 31 12 29 1 32 17 30 1 33 18 31 1 34 19 32 1 @MOLECULE FDBD00354 62 66 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.0189 0.3111 -1.9135 S.2 1 UNK -0.0874 2 O -3.2873 -1.0574 1.8254 O.3 1 UNK -0.4867 3 O1 2.7782 0.4367 2.6086 O.2 1 UNK -0.2866 4 O2 5.6953 -4.5966 -1.6723 O.3 1 UNK -0.5067 5 O3 1.1669 6.0780 -0.5661 O.3 1 UNK -0.5068 6 N -6.2556 -0.3140 -0.2296 N.4 1 UNK 0.2376 7 C -6.3206 -1.5546 -1.0148 C.3 1 UNK -0.0318 8 C1 -7.6008 0.1670 0.1158 C.3 1 UNK -0.0318 9 C2 -7.1103 -1.3484 -2.3081 C.3 1 UNK -0.0123 10 C3 -8.4324 0.4298 -1.1408 C.3 1 UNK -0.0123 11 C4 -8.5081 -0.8099 -2.0246 C.3 1 UNK -0.0434 12 C5 -5.4581 -0.5152 0.9798 C.3 1 UNK 0.0031 13 C6 -4.0281 -0.8889 0.6238 C.3 1 UNK 0.1291 14 C7 -1.9446 -0.7894 1.7662 C.ar 1 UNK 0.1208 15 C8 2.9652 -0.1693 0.3338 C.ar 1 UNK 0.0447 16 C9 3.6021 -1.3872 -0.0091 C.ar 1 UNK 0.0008 17 C10 3.0966 0.8282 -0.5767 C.ar 1 UNK 0.0313 18 C11 4.2367 -1.2652 -1.2490 C.ar 1 UNK 0.0241 19 C12 0.7801 -0.2489 1.6476 C.ar 1 UNK 0.0225 20 C13 2.2055 0.0328 1.5850 C.2 1 UNK 0.1948 21 C14 -1.2550 -0.9880 0.5756 C.ar 1 UNK -0.0193 22 C15 -1.2858 -0.3234 2.8981 C.ar 1 UNK -0.0193 23 C16 0.1121 -0.7169 0.5161 C.ar 1 UNK -0.0475 24 C17 0.0811 -0.0522 2.8386 C.ar 1 UNK -0.0475 25 C18 2.5979 2.1856 -0.5741 C.ar 1 UNK -0.0104 26 C19 3.6887 -2.6278 0.6679 C.ar 1 UNK -0.0494 27 C20 4.9470 -2.3384 -1.8217 C.ar 1 UNK -0.0058 28 C21 4.3924 -3.6943 0.1024 C.ar 1 UNK -0.0195 29 C22 5.0146 -3.5488 -1.1293 C.ar 1 UNK 0.1180 30 C23 3.3680 3.2066 -0.0220 C.ar 1 UNK -0.0501 31 C24 1.3490 2.4667 -1.1236 C.ar 1 UNK -0.0501 32 C25 2.8866 4.5158 -0.0194 C.ar 1 UNK -0.0196 33 C26 0.8677 3.7760 -1.1210 C.ar 1 UNK -0.0196 34 C27 1.6365 4.8005 -0.5688 C.ar 1 UNK 0.1169 35 H 6.1164 -4.5012 -2.5039 H 1 UNK 0.2921 36 H1 1.6834 6.7662 -0.1952 H 1 UNK 0.2921 37 H2 -5.8048 0.3983 -0.8039 H 1 UNK 0.2034 38 H3 -6.7988 -2.3129 -0.4307 H 1 UNK 0.0814 39 H4 -5.3235 -1.8478 -1.2692 H 1 UNK 0.0814 40 H5 -7.5141 1.0759 0.6737 H 1 UNK 0.0814 41 H6 -8.0917 -0.5859 0.6963 H 1 UNK 0.0814 42 H7 -7.1947 -2.2853 -2.8180 H 1 UNK 0.0317 43 H8 -6.5895 -0.6343 -2.9112 H 1 UNK 0.0317 44 H9 -7.9829 1.2265 -1.6958 H 1 UNK 0.0317 45 H10 -9.4254 0.6910 -0.8399 H 1 UNK 0.0317 46 H11 -9.0815 -1.5634 -1.5262 H 1 UNK 0.0269 47 H12 -8.9726 -0.5465 -2.9518 H 1 UNK 0.0269 48 H13 -5.8927 -1.3019 1.5604 H 1 UNK 0.0848 49 H14 -5.4464 0.3963 1.5401 H 1 UNK 0.0848 50 H15 -4.0229 -1.8025 0.0668 H 1 UNK 0.0751 51 H16 -3.5870 -0.1162 0.0295 H 1 UNK 0.0751 52 H17 -1.7519 -1.3342 -0.2600 H 1 UNK 0.0654 53 H18 -1.8054 -0.1788 3.7779 H 1 UNK 0.0654 54 H19 0.6292 -0.8626 -0.3650 H 1 UNK 0.0626 55 H20 0.5753 0.2940 3.6758 H 1 UNK 0.0626 56 H21 3.2293 -2.7450 1.5845 H 1 UNK 0.0625 57 H22 5.4098 -2.2317 -2.7379 H 1 UNK 0.0665 58 H23 4.4497 -4.5948 0.6033 H 1 UNK 0.0654 59 H24 4.2927 2.9949 0.3843 H 1 UNK 0.0625 60 H25 0.7810 1.7079 -1.5318 H 1 UNK 0.0625 61 H26 3.4554 5.2739 0.3891 H 1 UNK 0.0654 62 H27 -0.0571 3.9866 -1.5276 H 1 UNK 0.0654 @BOND 1 1 17 ar 2 1 18 ar 3 2 13 1 4 2 14 1 5 3 20 2 6 4 29 1 7 5 34 1 8 6 7 1 9 6 8 1 10 6 12 1 11 7 9 1 12 8 10 1 13 9 11 1 14 10 11 1 15 12 13 1 16 14 21 ar 17 14 22 ar 18 15 16 ar 19 15 17 ar 20 15 20 1 21 16 18 ar 22 16 26 ar 23 17 25 1 24 18 27 ar 25 19 20 1 26 19 23 ar 27 19 24 ar 28 21 23 ar 29 22 24 ar 30 25 30 ar 31 25 31 ar 32 26 28 ar 33 27 29 ar 34 28 29 ar 35 30 32 ar 36 31 33 ar 37 32 34 ar 38 33 34 ar 39 4 35 1 40 5 36 1 41 6 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 11 47 1 52 12 48 1 53 12 49 1 54 13 50 1 55 13 51 1 56 21 52 1 57 22 53 1 58 23 54 1 59 24 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 30 59 1 64 31 60 1 65 32 61 1 66 33 62 1 @MOLECULE FDBD00355 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.7676 -1.6195 -0.0537 S.O2 1 UNK 0.0560 2 F -5.4770 -1.1414 0.0590 F 1 UNK -0.1643 3 F1 -4.4403 -2.7198 -1.0181 F 1 UNK -0.1643 4 F2 -4.3905 -2.6771 1.1609 F 1 UNK -0.1643 5 O 5.0701 -2.5060 -1.1686 O.2 1 UNK -0.1533 6 O1 5.4593 -0.3433 0.0640 O.2 1 UNK -0.1533 7 N -1.0637 -0.6091 0.0008 N.4 1 UNK -0.0693 8 N1 -1.9146 -1.6491 0.0232 N.4 1 UNK -0.1523 9 N2 4.9611 -2.4846 1.4068 N.3 1 UNK -0.2035 10 C -1.6790 0.6098 -0.0069 C.3 1 UNK 0.2475 11 C1 0.3119 -0.8476 -0.0119 C.3 1 UNK 0.2385 12 C2 -0.9888 1.8763 -0.0300 C.3 1 UNK 0.0490 13 C3 -3.0284 0.3453 0.0113 C.3 1 UNK 0.0462 14 C4 -3.1133 -1.0599 0.0295 C.3 1 UNK 0.1828 15 C5 1.1712 0.0736 0.5713 C.3 1 UNK 0.0143 16 C6 0.8004 -2.0021 -0.6081 C.3 1 UNK 0.0143 17 C7 3.0473 -1.3212 -0.0383 C.3 1 UNK 0.1054 18 C8 -0.6418 2.5033 1.1667 C.3 1 UNK -0.0480 19 C9 -0.6685 2.4740 -1.2489 C.3 1 UNK -0.0480 20 C10 2.5455 -0.1643 0.5581 C.3 1 UNK -0.0291 21 C11 2.1748 -2.2401 -0.6213 C.3 1 UNK -0.0291 22 C12 0.3461 4.3255 -0.0744 C.3 1 UNK -0.0504 23 C13 0.0257 3.7278 1.1445 C.3 1 UNK -0.0581 24 C14 -0.0009 3.6985 -1.2711 C.3 1 UNK -0.0581 25 C15 -4.3333 -1.8842 0.0544 C.3 1 UNK 0.4375 26 C16 1.0591 5.6351 -0.0989 C.3 1 UNK -0.0397 27 H -1.7053 -2.6111 0.0327 H 1 UNK 0.2371 28 H1 5.9436 -2.7296 1.5292 H 1 UNK 0.1442 29 H2 4.3999 -3.3357 1.3747 H 1 UNK 0.1442 30 H3 -3.8051 1.0248 0.0116 H 1 UNK 0.0707 31 H4 0.7959 0.9283 1.0114 H 1 UNK 0.0685 32 H5 0.1515 -2.6794 -1.0384 H 1 UNK 0.0685 33 H6 -0.8790 2.0612 2.0685 H 1 UNK 0.0626 34 H7 -0.9255 2.0103 -2.1343 H 1 UNK 0.0626 35 H8 3.1911 0.5155 0.9895 H 1 UNK 0.0639 36 H9 2.5461 -3.0960 -1.0624 H 1 UNK 0.0639 37 H10 0.2825 4.1916 2.0299 H 1 UNK 0.0620 38 H11 0.2363 4.1406 -2.1729 H 1 UNK 0.0620 39 H12 1.2412 5.9609 0.9039 H 1 UNK 0.0278 40 H13 0.4566 6.3598 -0.6055 H 1 UNK 0.0278 41 H14 1.9911 5.5242 -0.6127 H 1 UNK 0.0278 @BOND 1 1 5 2 2 1 6 2 3 1 9 1 4 1 17 1 5 2 25 1 6 3 25 1 7 4 25 1 8 7 8 1 9 7 10 1 10 7 11 1 11 8 14 1 12 10 12 1 13 10 13 1 14 11 15 1 15 11 16 1 16 12 18 1 17 12 19 1 18 13 14 1 19 14 25 1 20 15 20 1 21 16 21 1 22 17 20 1 23 17 21 1 24 18 23 1 25 19 24 1 26 22 23 1 27 22 24 1 28 22 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 23 37 1 40 24 38 1 41 26 39 1 42 26 40 1 43 26 41 1 @MOLECULE FDBD00356 102 99 0 0 0 SMALL USER_CHARGES @ATOM 1 O 6.5676 -0.0991 -0.7228 O.3 1 UNK -0.4798 2 O1 8.8991 -1.2523 0.3144 O.3 1 UNK -0.4829 3 O2 4.1610 -1.4622 -0.6261 O.3 1 UNK -0.4829 4 N 8.6598 2.7814 -0.0002 N.4 1 UNK 0.2451 5 N1 12.2782 -1.3733 0.3261 N.4 1 UNK 0.2451 6 N2 0.4612 -1.9342 -0.4279 N.4 1 UNK 0.2451 7 C 7.4321 2.1646 -0.5337 C.3 1 UNK 0.0049 8 C1 11.1541 -0.8520 1.1237 C.3 1 UNK 0.0049 9 C2 1.7416 -1.3856 -0.9071 C.3 1 UNK 0.0049 10 C3 7.0609 0.8678 0.2128 C.3 1 UNK 0.1295 11 C4 8.9451 3.9653 -0.8353 C.3 1 UNK -0.0329 12 C5 9.7479 1.7934 -0.1325 C.3 1 UNK -0.0329 13 C6 9.9340 -1.7953 1.1424 C.3 1 UNK 0.1294 14 C7 2.9496 -2.1829 -0.3732 C.3 1 UNK 0.1294 15 C8 13.3714 -0.3922 0.4759 C.3 1 UNK -0.0329 16 C9 12.6680 -2.6793 0.8956 C.3 1 UNK -0.0329 17 C10 -0.5928 -1.0628 -0.9760 C.3 1 UNK -0.0329 18 C11 0.3234 -3.3036 -0.9654 C.3 1 UNK -0.0329 19 C12 6.5300 -1.3746 -0.1696 C.ar 1 UNK 0.2040 20 C13 7.6923 -1.9547 0.3526 C.ar 1 UNK 0.1659 21 C14 5.3180 -2.0706 -0.1335 C.ar 1 UNK 0.1659 22 C15 10.1208 4.8167 -0.3116 C.3 1 UNK -0.0244 23 C16 11.0162 2.1770 0.6576 C.3 1 UNK -0.0244 24 C17 14.5633 -0.6673 -0.4637 C.3 1 UNK -0.0244 25 C18 13.6738 -3.4469 0.0148 C.3 1 UNK -0.0244 26 C19 -1.9917 -1.3440 -0.3884 C.3 1 UNK -0.0244 27 C20 -0.8778 -4.0784 -0.3865 C.3 1 UNK -0.0244 28 C21 7.6330 -3.2361 0.9093 C.ar 1 UNK -0.0160 29 C22 5.2749 -3.3602 0.4066 C.ar 1 UNK -0.0160 30 C23 6.4311 -3.9463 0.9257 C.ar 1 UNK -0.0546 31 C24 0.4393 -1.9537 1.0518 C.3 1 UNK -0.0329 32 C25 0.5980 -0.5477 1.6621 C.3 1 UNK -0.0244 33 C26 8.4517 3.1469 1.4156 C.3 1 UNK -0.0329 34 C27 7.3101 4.1703 1.5960 C.3 1 UNK -0.0244 35 C28 11.8524 -1.5115 -1.0814 C.3 1 UNK -0.0329 36 C29 11.4744 -0.1683 -1.7375 C.3 1 UNK -0.0244 37 I 1.2195 2.0508 -0.6981 I 1 UNK -0.1065 38 I1 13.7217 3.6089 -0.8969 I 1 UNK -0.1065 39 I2 10.1240 -4.4896 -1.1580 I 1 UNK -0.1065 40 H 7.5827 1.9359 -1.5681 H 1 UNK 0.0849 41 H1 6.6304 2.8608 -0.4019 H 1 UNK 0.0849 42 H2 10.8513 0.0877 0.7112 H 1 UNK 0.0849 43 H3 11.4974 -0.7559 2.1326 H 1 UNK 0.0849 44 H4 1.8262 -0.3704 -0.5799 H 1 UNK 0.0849 45 H5 1.7493 -1.4507 -1.9751 H 1 UNK 0.0849 46 H6 7.9282 0.4785 0.7038 H 1 UNK 0.0751 47 H7 6.3039 1.0792 0.9389 H 1 UNK 0.0751 48 H8 8.0689 4.5787 -0.8645 H 1 UNK 0.0812 49 H9 9.2217 3.6081 -1.8052 H 1 UNK 0.0812 50 H10 10.0051 1.7072 -1.1676 H 1 UNK 0.0812 51 H11 9.3893 0.8694 0.2707 H 1 UNK 0.0812 52 H12 10.2207 -2.7569 0.7708 H 1 UNK 0.0751 53 H13 9.5741 -1.8938 2.1452 H 1 UNK 0.0751 54 H14 2.8387 -2.3313 0.6806 H 1 UNK 0.0751 55 H15 2.9934 -3.1297 -0.8697 H 1 UNK 0.0751 56 H16 13.7205 -0.4228 1.4869 H 1 UNK 0.0812 57 H17 12.9763 0.5681 0.2178 H 1 UNK 0.0812 58 H18 11.7883 -3.2778 1.0087 H 1 UNK 0.0812 59 H19 13.1459 -2.4885 1.8337 H 1 UNK 0.0812 60 H20 -0.6351 -1.2077 -2.0353 H 1 UNK 0.0812 61 H21 -0.3377 -0.0573 -0.7137 H 1 UNK 0.0812 62 H22 1.2169 -3.8470 -0.7388 H 1 UNK 0.0812 63 H23 0.1580 -3.2112 -2.0185 H 1 UNK 0.0812 64 H24 9.8824 5.1942 0.6608 H 1 UNK 0.0281 65 H25 10.2939 5.6348 -0.9792 H 1 UNK 0.0281 66 H26 11.0013 4.2115 -0.2533 H 1 UNK 0.0281 67 H27 11.4053 3.1000 0.2813 H 1 UNK 0.0281 68 H28 11.7519 1.4080 0.5464 H 1 UNK 0.0281 69 H29 10.7711 2.2891 1.6931 H 1 UNK 0.0281 70 H30 14.9854 -1.6233 -0.2338 H 1 UNK 0.0281 71 H31 15.3055 0.0918 -0.3300 H 1 UNK 0.0281 72 H32 14.2258 -0.6613 -1.4791 H 1 UNK 0.0281 73 H33 13.2287 -3.6559 -0.9355 H 1 UNK 0.0281 74 H34 13.9390 -4.3659 0.4943 H 1 UNK 0.0281 75 H35 14.5517 -2.8516 -0.1257 H 1 UNK 0.0281 76 H36 -2.2854 -2.3443 -0.6295 H 1 UNK 0.0281 77 H37 -2.6978 -0.6552 -0.8031 H 1 UNK 0.0281 78 H38 -1.9620 -1.2275 0.6748 H 1 UNK 0.0281 79 H39 -0.7522 -4.1937 0.6698 H 1 UNK 0.0281 80 H40 -0.9352 -5.0429 -0.8463 H 1 UNK 0.0281 81 H41 -1.7794 -3.5362 -0.5814 H 1 UNK 0.0281 82 H42 8.4839 -3.6599 1.3110 H 1 UNK 0.0655 83 H43 4.3841 -3.8811 0.4215 H 1 UNK 0.0655 84 H44 6.3974 -4.8996 1.3195 H 1 UNK 0.0620 85 H45 1.2413 -2.5711 1.3989 H 1 UNK 0.0812 86 H46 -0.5119 -2.3360 1.3582 H 1 UNK 0.0812 87 H47 1.5430 -0.1378 1.3726 H 1 UNK 0.0281 88 H48 0.5500 -0.6145 2.7289 H 1 UNK 0.0281 89 H49 -0.1888 0.0855 1.3086 H 1 UNK 0.0281 90 H50 9.3568 3.5704 1.7980 H 1 UNK 0.0812 91 H51 8.1808 2.2581 1.9462 H 1 UNK 0.0812 92 H52 7.5539 5.0722 1.0745 H 1 UNK 0.0281 93 H53 7.1832 4.3833 2.6369 H 1 UNK 0.0281 94 H54 6.4019 3.7647 1.2017 H 1 UNK 0.0281 95 H55 11.0010 -2.1586 -1.1169 H 1 UNK 0.0812 96 H56 12.6829 -1.9087 -1.6268 H 1 UNK 0.0812 97 H57 10.6439 0.2615 -1.2174 H 1 UNK 0.0281 98 H58 11.2078 -0.3336 -2.7605 H 1 UNK 0.0281 99 H59 12.3092 0.4993 -1.6899 H 1 UNK 0.0281 100 H60 2.9195 2.0508 -0.6981 H 1 UNK 0.1065 101 H61 15.4217 3.6089 -0.8969 H 1 UNK 0.1065 102 H62 11.8240 -4.4896 -1.1580 H 1 UNK 0.1065 @BOND 1 1 10 1 2 19 1 1 3 2 13 1 4 20 2 1 5 3 14 1 6 21 3 1 7 7 4 1 8 4 11 1 9 4 12 1 10 4 33 1 11 8 5 1 12 5 15 1 13 5 16 1 14 5 35 1 15 9 6 1 16 6 17 1 17 6 18 1 18 6 31 1 19 10 7 1 20 13 8 1 21 14 9 1 22 11 22 1 23 12 23 1 24 15 24 1 25 16 25 1 26 17 26 1 27 18 27 1 28 19 20 ar 29 19 21 ar 30 20 28 ar 31 21 29 ar 32 28 30 ar 33 29 30 ar 34 31 32 1 35 33 34 1 36 35 36 1 37 7 40 1 38 7 41 1 39 8 42 1 40 8 43 1 41 9 44 1 42 9 45 1 43 10 46 1 44 10 47 1 45 11 48 1 46 11 49 1 47 12 50 1 48 12 51 1 49 13 52 1 50 13 53 1 51 14 54 1 52 14 55 1 53 15 56 1 54 15 57 1 55 16 58 1 56 16 59 1 57 17 60 1 58 17 61 1 59 18 62 1 60 18 63 1 61 22 64 1 62 22 65 1 63 22 66 1 64 23 67 1 65 23 68 1 66 23 69 1 67 24 70 1 68 24 71 1 69 24 72 1 70 25 73 1 71 25 74 1 72 25 75 1 73 26 76 1 74 26 77 1 75 26 78 1 76 27 79 1 77 27 80 1 78 27 81 1 79 28 82 1 80 29 83 1 81 30 84 1 82 31 85 1 83 31 86 1 84 32 87 1 85 32 88 1 86 32 89 1 87 33 90 1 88 33 91 1 89 34 92 1 90 34 93 1 91 34 94 1 92 35 95 1 93 35 96 1 94 36 97 1 95 36 98 1 96 36 99 1 97 37 100 1 98 38 101 1 99 39 102 1 @MOLECULE FDBD00357 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.5283 -2.8869 -0.0896 Br 1 UNK -0.0446 2 N -3.9746 -0.8927 0.2675 N.pl3 1 UNK -0.2350 3 N1 -1.6747 -0.7438 0.4136 N.pl3 1 UNK -0.2052 4 N2 -3.0030 1.0405 -0.4174 N.2 1 UNK -0.1140 5 N3 3.0848 -1.2272 -0.2354 N.ar 1 UNK -0.2507 6 N4 3.3846 1.5240 0.0115 N.ar 1 UNK -0.2519 7 C -5.1257 -0.1447 -0.1369 C.3 1 UNK 0.0920 8 C1 -4.4807 1.1680 -0.5994 C.3 1 UNK 0.1328 9 C2 -2.8394 -0.1630 0.0780 C.cat 1 UNK 0.3694 10 C3 -0.3771 -0.1962 0.3082 C.ar 1 UNK 0.1078 11 C4 0.7446 -0.9926 0.0843 C.ar 1 UNK 0.0815 12 C5 2.0181 -0.4379 -0.0191 C.ar 1 UNK 0.1062 13 C6 -0.2275 1.1771 0.4312 C.ar 1 UNK -0.0220 14 C7 2.1698 0.9553 0.1058 C.ar 1 UNK 0.0905 15 C8 1.0425 1.7422 0.3294 C.ar 1 UNK -0.0311 16 C9 4.2911 -0.6390 -0.3267 C.ar 1 UNK 0.0464 17 C10 4.4389 0.7170 -0.2049 C.ar 1 UNK 0.0464 18 H -3.9994 -1.8070 0.6318 H 1 UNK 0.2445 19 H1 -1.7329 -1.6577 0.7751 H 1 UNK 0.2512 20 H2 -5.7968 0.0150 0.6811 H 1 UNK 0.0665 21 H3 -5.7232 -0.6269 -0.8822 H 1 UNK 0.0665 22 H4 -4.7067 1.3409 -1.6309 H 1 UNK 0.0723 23 H5 -4.8577 1.9908 -0.0287 H 1 UNK 0.0723 24 H6 -1.0510 1.7766 0.5970 H 1 UNK 0.0651 25 H7 1.1498 2.7645 0.4216 H 1 UNK 0.0640 26 H8 5.1252 -1.2236 -0.4925 H 1 UNK 0.0845 27 H9 5.3817 1.1297 -0.2810 H 1 UNK 0.0845 @BOND 1 1 11 1 2 2 7 1 3 2 9 1 4 3 9 1 5 3 10 1 6 4 8 1 7 4 9 2 8 5 12 ar 9 5 16 ar 10 6 14 ar 11 6 17 ar 12 7 8 1 13 10 11 ar 14 10 13 ar 15 11 12 ar 16 12 14 ar 17 13 15 ar 18 14 15 ar 19 16 17 ar 20 2 18 1 21 3 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 13 24 1 27 15 25 1 28 16 26 1 29 17 27 1 @MOLECULE FDBD00358 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.7543 -1.4304 -2.6861 Cl 1 UNK -0.0828 2 Cl1 2.4437 -1.2622 2.7499 Cl 1 UNK -0.0828 3 S -1.3230 0.8795 -1.5973 S.3 1 UNK -0.1275 4 O -1.7573 0.3238 2.7519 O.2 1 UNK -0.2734 5 O1 -5.3728 -1.0327 -0.0333 O.co2 1 UNK -0.5478 6 O2 -5.1784 0.9148 1.1351 O.co2 1 UNK -0.5478 7 O3 1.4968 2.8642 -0.5342 O.2 1 UNK -0.2700 8 O4 4.9796 0.4906 -0.3907 O.2 1 UNK -0.3586 9 N -2.5706 1.0770 0.6683 N.am 1 UNK -0.2761 10 N1 0.6038 1.1885 0.7731 N.am 1 UNK -0.2976 11 N2 4.3114 -0.7215 -0.2674 N.ar 1 UNK -0.0772 12 C -1.6840 1.9220 -0.1372 C.3 1 UNK 0.1003 13 C1 -2.9993 0.0752 -1.4856 C.3 1 UNK 0.0366 14 C2 -3.2508 -0.0338 0.0338 C.3 1 UNK 0.0807 15 C3 -0.6794 1.8605 1.0216 C.3 1 UNK 0.1279 16 C4 -1.7225 0.9759 1.7330 C.2 1 UNK 0.2401 17 C5 -4.0007 0.9650 -2.2347 C.3 1 UNK -0.0486 18 C6 -2.9330 -1.3056 -2.1405 C.3 1 UNK -0.0486 19 C7 -4.6855 0.0306 0.4506 C.2 1 UNK 0.0635 20 C8 1.6177 1.7591 -0.0062 C.2 1 UNK 0.2502 21 C9 2.8548 0.9778 -0.1375 C.ar 1 UNK 0.1061 22 C10 3.0253 -0.3934 -0.1153 C.ar 1 UNK 0.1285 23 C11 4.0831 1.5068 -0.3097 C.ar 1 UNK 0.1469 24 C12 2.0280 -1.4193 0.0432 C.ar 1 UNK 0.0410 25 C13 4.6296 2.8661 -0.4225 C.3 1 UNK -0.0029 26 C14 1.3910 -1.9574 -1.0776 C.ar 1 UNK 0.0517 27 C15 1.6931 -1.8816 1.3182 C.ar 1 UNK 0.0517 28 C16 0.4251 -2.9519 -0.9243 C.ar 1 UNK -0.0427 29 C17 0.7271 -2.8761 1.4714 C.ar 1 UNK -0.0427 30 C18 0.0930 -3.4113 0.3501 C.ar 1 UNK -0.0590 31 H 0.7568 0.3010 1.1707 H 1 UNK 0.1499 32 H1 -1.8852 2.8884 -0.5500 H 1 UNK 0.0640 33 H2 -2.8924 -0.9985 0.3269 H 1 UNK 0.0576 34 H3 -0.2661 2.7548 1.4391 H 1 UNK 0.0622 35 H4 -4.0399 1.9278 -1.7695 H 1 UNK 0.0244 36 H5 -4.9707 0.5143 -2.2041 H 1 UNK 0.0244 37 H6 -3.6896 1.0732 -3.2528 H 1 UNK 0.0244 38 H7 -2.2329 -1.9180 -1.6116 H 1 UNK 0.0244 39 H8 -2.6194 -1.2029 -3.1583 H 1 UNK 0.0244 40 H9 -3.9004 -1.7618 -2.1097 H 1 UNK 0.0244 41 H10 5.6901 2.8143 -0.5548 H 1 UNK 0.0309 42 H11 4.4078 3.4148 0.4689 H 1 UNK 0.0309 43 H12 4.1889 3.3590 -1.2637 H 1 UNK 0.0309 44 H13 -0.0439 -3.3479 -1.7539 H 1 UNK 0.0632 45 H14 0.4815 -3.2160 2.4144 H 1 UNK 0.0632 46 H15 -0.6217 -4.1471 0.4634 H 1 UNK 0.0618 @BOND 1 1 26 1 2 2 27 1 3 3 12 1 4 3 13 1 5 4 16 2 6 5 19 ar 7 6 19 ar 8 7 20 2 9 8 11 ar 10 8 23 ar 11 9 12 1 12 9 14 1 13 9 16 am 14 10 15 1 15 10 20 am 16 11 22 ar 17 12 15 1 18 13 14 1 19 13 17 1 20 13 18 1 21 14 19 1 22 15 16 1 23 20 21 1 24 21 22 ar 25 21 23 ar 26 22 24 1 27 23 25 1 28 24 26 ar 29 24 27 ar 30 26 28 ar 31 27 29 ar 32 28 30 ar 33 29 30 ar 34 10 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 25 41 1 45 25 42 1 46 25 43 1 47 28 44 1 48 29 45 1 49 30 46 1 @MOLECULE FDBD00359 63 65 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4225 -0.3203 -2.1181 O.3 1 UNK -0.4855 2 O1 -5.1989 1.1389 2.7867 O.2 1 UNK -0.2974 3 O2 -0.7808 -0.2158 2.7113 O.3 1 UNK -0.5064 4 C -3.4139 0.3127 -0.8245 C.3 1 UNK 0.0062 5 C1 -2.5893 0.4371 0.4797 C.3 1 UNK 0.0042 6 C2 -2.5261 0.6075 -2.0615 C.3 1 UNK 0.1085 7 C3 -4.6782 1.1844 -0.7182 C.3 1 UNK -0.0394 8 C4 -3.4335 -0.0415 1.6725 C.3 1 UNK 0.0132 9 C5 -1.2682 -0.2864 0.3260 C.ar 1 UNK 0.0395 10 C6 -5.5542 0.7534 0.4514 C.3 1 UNK 0.0062 11 C7 -0.7778 -0.6099 -0.9465 C.ar 1 UNK 0.1285 12 C8 -4.7529 0.6972 1.7284 C.2 1 UNK 0.1340 13 C9 -3.3058 0.3503 -3.3638 C.3 1 UNK -0.0249 14 C10 -1.9631 2.0375 -2.1206 C.3 1 UNK -0.0249 15 C11 -0.4722 -0.6007 1.4404 C.ar 1 UNK 0.1241 16 C12 2.5031 -2.3205 -0.1371 C.3 1 UNK -0.0096 17 C13 1.2014 -1.6122 0.0252 C.ar 1 UNK -0.0348 18 C14 0.4404 -1.2842 -1.0930 C.ar 1 UNK -0.0157 19 C15 0.7484 -1.2631 1.2923 C.ar 1 UNK -0.0160 20 C16 3.7138 -1.5426 0.5180 C.3 1 UNK -0.0439 21 C17 2.9147 -2.6458 -1.6150 C.3 1 UNK -0.0558 22 C18 2.4445 -3.7168 0.5691 C.3 1 UNK -0.0558 23 C19 3.9819 -0.1597 -0.0963 C.3 1 UNK -0.0523 24 C20 5.1892 0.5526 0.5256 C.3 1 UNK -0.0530 25 C21 5.4471 1.9410 -0.0645 C.3 1 UNK -0.0533 26 C22 6.6551 2.6070 0.5958 C.3 1 UNK -0.0559 27 C23 6.8978 4.0000 0.0368 C.3 1 UNK -0.0653 28 H -1.5850 0.2336 2.8825 H 1 UNK 0.2921 29 H1 -3.7548 -0.6923 -0.9614 H 1 UNK 0.0345 30 H2 -2.3434 1.4595 0.6776 H 1 UNK 0.0359 31 H3 -5.2395 1.0955 -1.6248 H 1 UNK 0.0273 32 H4 -4.3757 2.1979 -0.5566 H 1 UNK 0.0273 33 H5 -2.8931 0.1368 2.5786 H 1 UNK 0.0348 34 H6 -3.6305 -1.0867 1.5556 H 1 UNK 0.0348 35 H7 -5.9588 -0.2161 0.2481 H 1 UNK 0.0342 36 H8 -6.3417 1.4678 0.5717 H 1 UNK 0.0342 37 H9 -3.7091 -0.6407 -3.3483 H 1 UNK 0.0268 38 H10 -2.6469 0.4541 -4.2004 H 1 UNK 0.0268 39 H11 -4.1033 1.0587 -3.4478 H 1 UNK 0.0268 40 H12 -1.4151 2.2424 -1.2247 H 1 UNK 0.0268 41 H13 -2.7695 2.7348 -2.2128 H 1 UNK 0.0268 42 H14 -1.3130 2.1302 -2.9654 H 1 UNK 0.0268 43 H15 0.7758 -1.5394 -2.0350 H 1 UNK 0.0657 44 H16 1.3144 -1.4935 2.1239 H 1 UNK 0.0657 45 H17 4.5959 -2.1372 0.4032 H 1 UNK 0.0274 46 H18 3.4544 -1.3781 1.5430 H 1 UNK 0.0274 47 H19 2.9790 -1.7367 -2.1757 H 1 UNK 0.0238 48 H20 2.1803 -3.2863 -2.0570 H 1 UNK 0.0238 49 H21 3.8656 -3.1363 -1.6207 H 1 UNK 0.0238 50 H22 2.1675 -3.5866 1.5944 H 1 UNK 0.0238 51 H23 3.4056 -4.1840 0.5159 H 1 UNK 0.0238 52 H24 1.7204 -4.3340 0.0796 H 1 UNK 0.0238 53 H25 3.1151 0.4507 0.0483 H 1 UNK 0.0266 54 H26 4.1995 -0.3087 -1.1333 H 1 UNK 0.0266 55 H27 6.0583 -0.0507 0.3654 H 1 UNK 0.0265 56 H28 4.9754 0.6865 1.5654 H 1 UNK 0.0265 57 H29 4.5830 2.5525 0.0913 H 1 UNK 0.0265 58 H30 5.6492 1.8327 -1.1096 H 1 UNK 0.0265 59 H31 7.5227 2.0059 0.4203 H 1 UNK 0.0263 60 H32 6.4587 2.6953 1.6439 H 1 UNK 0.0263 61 H33 7.0966 3.9336 -1.0125 H 1 UNK 0.0230 62 H34 7.7375 4.4416 0.5316 H 1 UNK 0.0230 63 H35 6.0302 4.6051 0.1979 H 1 UNK 0.0230 @BOND 1 1 6 1 2 1 11 1 3 2 12 2 4 3 15 1 5 4 5 1 6 4 6 1 7 4 7 1 8 5 8 1 9 5 9 1 10 6 13 1 11 6 14 1 12 7 10 1 13 8 12 1 14 9 11 ar 15 9 15 ar 16 10 12 1 17 11 18 ar 18 15 19 ar 19 16 17 1 20 16 20 1 21 16 21 1 22 16 22 1 23 17 18 ar 24 17 19 ar 25 20 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 10 35 1 38 10 36 1 39 13 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 14 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 22 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 24 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 26 60 1 63 27 61 1 64 27 62 1 65 27 63 1 @MOLECULE FDBD00360 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 F 8.0957 1.8365 0.4186 F 1 UNK -0.2396 2 O 3.2809 3.1033 0.0352 O.2 1 UNK -0.2960 3 O1 0.0138 2.2468 -1.1628 O.co2 1 UNK -0.5489 4 O2 0.6015 2.3305 0.9803 O.co2 1 UNK -0.5489 5 N 8.2109 -0.9772 0.1235 N.4 1 UNK 0.2470 6 N1 10.5998 -2.5051 -0.3626 N.4 1 UNK 0.2405 7 N2 3.2588 -0.9001 0.0513 N.4 1 UNK 0.2386 8 C 8.1430 -2.3639 -0.3715 C.3 1 UNK 0.0098 9 C1 9.4256 -0.3434 -0.4175 C.3 1 UNK 0.0098 10 C2 9.3712 -3.1502 0.1284 C.3 1 UNK 0.0092 11 C3 10.6698 -1.1038 0.0828 C.3 1 UNK 0.0092 12 C4 7.0080 -0.2057 -0.2456 C.3 1 UNK 0.0165 13 C5 4.4961 -0.1556 0.3588 C.3 1 UNK -0.0058 14 C6 5.7312 -1.0299 0.0437 C.3 1 UNK 0.0367 15 C7 11.7712 -3.2372 0.1391 C.3 1 UNK -0.0427 16 C8 6.9382 1.1313 0.5261 C.3 1 UNK 0.1442 17 C9 4.5684 1.1552 -0.4550 C.3 1 UNK 0.0641 18 C10 5.7864 2.0010 -0.0208 C.3 1 UNK -0.0017 19 C11 3.1825 -2.1405 0.8387 C.3 1 UNK -0.0345 20 C12 3.2885 1.9260 -0.2881 C.2 1 UNK 0.1554 21 C13 2.0563 -0.1054 0.3522 C.3 1 UNK -0.0166 22 C14 2.0187 1.1588 -0.5276 C.3 1 UNK 0.0970 23 C15 3.6661 -3.3292 -0.0129 C.3 1 UNK -0.0245 24 C16 0.7927 1.9696 -0.2125 C.2 1 UNK 0.0571 25 H 8.2499 -0.9902 1.1427 H 1 UNK 0.2042 26 H1 10.5894 -2.5213 -1.3824 H 1 UNK 0.2035 27 H2 3.2909 -1.1114 -0.9460 H 1 UNK 0.2037 28 H3 8.1334 -2.3603 -1.4415 H 1 UNK 0.0868 29 H4 7.2505 -2.8286 -0.0077 H 1 UNK 0.0868 30 H5 9.4735 0.6738 -0.0889 H 1 UNK 0.0868 31 H6 9.3965 -0.3724 -1.4867 H 1 UNK 0.0868 32 H7 9.3768 -3.1605 1.1983 H 1 UNK 0.0868 33 H8 9.3249 -4.1546 -0.2376 H 1 UNK 0.0868 34 H9 11.5514 -0.6465 -0.3154 H 1 UNK 0.0868 35 H10 10.7026 -1.0703 1.1518 H 1 UNK 0.0868 36 H11 7.0700 0.0070 -1.2924 H 1 UNK 0.0882 37 H12 4.4874 0.0898 1.4002 H 1 UNK 0.0860 38 H13 5.9204 -1.6653 0.8835 H 1 UNK 0.0376 39 H14 5.5069 -1.5871 -0.8418 H 1 UNK 0.0376 40 H15 11.7742 -3.2152 1.2089 H 1 UNK 0.0778 41 H16 12.6641 -2.7772 -0.2296 H 1 UNK 0.0778 42 H17 11.7281 -4.2522 -0.1967 H 1 UNK 0.0778 43 H18 6.7724 0.8918 1.5557 H 1 UNK 0.0709 44 H19 4.6922 0.9169 -1.4907 H 1 UNK 0.0434 45 H20 6.1424 2.5513 -0.8666 H 1 UNK 0.0304 46 H21 5.4681 2.6543 0.7645 H 1 UNK 0.0304 47 H22 2.1696 -2.3082 1.1402 H 1 UNK 0.0812 48 H23 3.8055 -2.0489 1.7038 H 1 UNK 0.0812 49 H24 2.0715 0.1818 1.3828 H 1 UNK 0.0825 50 H25 1.1879 -0.6969 0.1500 H 1 UNK 0.0825 51 H26 1.9593 0.9056 -1.5655 H 1 UNK 0.0491 52 H27 3.0449 -3.4235 -0.8790 H 1 UNK 0.0281 53 H28 3.6109 -4.2279 0.5652 H 1 UNK 0.0281 54 H29 4.6784 -3.1620 -0.3165 H 1 UNK 0.0281 @BOND 1 16 1 1 2 20 2 2 3 24 3 ar 4 24 4 ar 5 5 8 1 6 5 9 1 7 12 5 1 8 10 6 1 9 11 6 1 10 6 15 1 11 7 13 1 12 7 19 1 13 21 7 1 14 8 10 1 15 9 11 1 16 14 12 1 17 16 12 1 18 13 14 1 19 17 13 1 20 18 16 1 21 17 18 1 22 20 17 1 23 19 23 1 24 22 20 1 25 22 21 1 26 22 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 21 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 23 54 1 @MOLECULE FDBD00361 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7041 -0.0100 0.0031 N.pl3 1 UNK -0.3056 2 N1 -1.3657 -2.3397 -0.0039 N.pl3 1 UNK -0.3056 3 N2 -1.3484 2.3495 0.0030 N.pl3 1 UNK -0.3056 4 N3 0.6848 -1.2023 0.0006 N.ar 1 UNK -0.1807 5 N4 0.6936 1.1972 0.0040 N.ar 1 UNK -0.1807 6 N5 -1.3888 0.0051 0.0008 N.ar 1 UNK -0.1807 7 C 1.3093 -0.0048 0.0027 C.ar 1 UNK 0.2232 8 C1 -0.6554 -1.1197 -0.0004 C.ar 1 UNK 0.2232 9 C2 -0.6472 1.1244 0.0027 C.ar 1 UNK 0.2232 10 C3 3.4490 -1.2625 0.0015 C.3 1 UNK 0.0031 11 C4 3.4583 1.2371 -0.0087 C.3 1 UNK 0.0031 12 C5 -0.6544 -3.6017 -0.0063 C.3 1 UNK 0.0031 13 C6 -2.8145 -2.3438 0.0088 C.3 1 UNK 0.0031 14 C7 -0.6276 3.6063 0.0045 C.3 1 UNK 0.0031 15 C8 -2.7970 2.3647 -0.0124 C.3 1 UNK 0.0031 16 H 2.7643 -2.0847 0.0110 H 1 UNK 0.0428 17 H1 4.0726 -1.3077 0.8698 H 1 UNK 0.0428 18 H2 4.0570 -1.3148 -0.8774 H 1 UNK 0.0428 19 H3 2.7797 2.0644 -0.0060 H 1 UNK 0.0428 20 H4 4.0666 1.2777 -0.8880 H 1 UNK 0.0428 21 H5 4.0823 1.2848 0.8592 H 1 UNK 0.0428 22 H6 0.3995 -3.4171 -0.0161 H 1 UNK 0.0428 23 H7 -0.9263 -4.1627 -0.8759 H 1 UNK 0.0428 24 H8 -0.9110 -4.1574 0.8713 H 1 UNK 0.0428 25 H9 -3.1740 -1.3360 0.0089 H 1 UNK 0.0428 26 H10 -3.1621 -2.8466 0.8871 H 1 UNK 0.0428 27 H11 -3.1774 -2.8519 -0.8602 H 1 UNK 0.0428 28 H12 0.4249 3.4138 0.0166 H 1 UNK 0.0428 29 H13 -0.8969 4.1709 0.8726 H 1 UNK 0.0428 30 H14 -0.8784 4.1624 -0.8746 H 1 UNK 0.0428 31 H15 -3.1643 1.3597 -0.0114 H 1 UNK 0.0428 32 H16 -3.1391 2.8686 -0.8922 H 1 UNK 0.0428 33 H17 -3.1576 2.8771 0.8550 H 1 UNK 0.0428 @BOND 1 1 7 1 2 1 10 1 3 1 11 1 4 2 8 1 5 2 12 1 6 2 13 1 7 3 9 1 8 3 14 1 9 3 15 1 10 4 7 ar 11 4 8 ar 12 5 7 ar 13 5 9 ar 14 6 8 ar 15 6 9 ar 16 10 16 1 17 10 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 @MOLECULE FDBD00362 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.4594 0.7468 -0.3136 S.O2 1 UNK 0.0403 2 O -2.4475 -2.0677 0.7575 O.3 1 UNK -0.3819 3 O1 5.8862 0.5878 -0.1028 O.2 1 UNK -0.1555 4 O2 3.9134 0.7923 -1.6557 O.2 1 UNK -0.1555 5 N -4.1350 -0.0697 -0.4462 N.4 1 UNK 0.2308 6 N1 3.6338 -0.4196 0.6476 N.pl3 1 UNK -0.2209 7 C -1.9515 -1.1872 -0.2498 C.3 1 UNK 0.1197 8 C1 -2.7145 0.1428 -0.2161 C.3 1 UNK -0.0026 9 C2 -4.8607 1.1992 -0.4114 C.3 1 UNK -0.0283 10 C3 -0.4713 -0.9830 -0.0122 C.ar 1 UNK -0.0140 11 C4 0.4325 -1.4168 -0.9664 C.ar 1 UNK -0.0541 12 C5 -0.0528 -0.3679 1.1551 C.ar 1 UNK -0.0541 13 C6 -4.6791 1.8754 0.9446 C.3 1 UNK -0.0219 14 C7 -6.3363 0.9484 -0.7054 C.3 1 UNK -0.0219 15 C8 2.2369 -0.6114 0.4238 C.ar 1 UNK 0.0477 16 C9 1.7971 -1.2297 -0.7467 C.ar 1 UNK -0.0390 17 C10 1.3119 -0.1806 1.3749 C.ar 1 UNK -0.0390 18 C11 3.9775 2.2410 0.5227 C.3 1 UNK 0.0736 19 H -3.3972 -2.2115 0.6222 H 1 UNK 0.2105 20 H1 -4.5030 -0.6857 0.2788 H 1 UNK 0.2017 21 H2 -4.2581 -0.4923 -1.3663 H 1 UNK 0.2017 22 H3 4.1122 -0.9400 1.3328 H 1 UNK 0.1733 23 H4 -2.0978 -1.6101 -1.2217 H 1 UNK 0.0698 24 H5 -2.5790 0.6006 0.7415 H 1 UNK 0.0843 25 H6 -2.3331 0.7763 -0.9895 H 1 UNK 0.0843 26 H7 -4.4685 1.8555 -1.1600 H 1 UNK 0.0845 27 H8 0.1006 -1.8734 -1.8304 H 1 UNK 0.0622 28 H9 -0.7424 -0.0516 1.8546 H 1 UNK 0.0622 29 H10 -5.0637 1.2397 1.7145 H 1 UNK 0.0284 30 H11 -5.2078 2.8056 0.9529 H 1 UNK 0.0284 31 H12 -3.6385 2.0550 1.1171 H 1 UNK 0.0284 32 H13 -6.7414 0.2927 0.0368 H 1 UNK 0.0284 33 H14 -6.4362 0.4989 -1.6713 H 1 UNK 0.0284 34 H15 -6.8664 1.8777 -0.6879 H 1 UNK 0.0284 35 H16 2.4815 -1.5487 -1.4502 H 1 UNK 0.0637 36 H17 1.6372 0.2766 2.2410 H 1 UNK 0.0637 37 H18 4.4213 3.0827 0.0332 H 1 UNK 0.0482 38 H19 4.3094 2.2037 1.5392 H 1 UNK 0.0482 39 H20 2.9119 2.3354 0.4987 H 1 UNK 0.0482 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 18 1 5 2 7 1 6 5 8 1 7 5 9 1 8 6 15 1 9 7 8 1 10 7 10 1 11 9 13 1 12 9 14 1 13 10 11 ar 14 10 12 ar 15 11 16 ar 16 12 17 ar 17 15 16 ar 18 15 17 ar 19 2 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 14 33 1 34 14 34 1 35 16 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 @MOLECULE FDBD00363 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4964 1.8204 1.1085 O.2 1 UNK -0.2752 2 O1 3.8622 -2.1009 -1.3970 O.2 1 UNK -0.2752 3 N 3.6732 -0.0817 -0.2355 N.am 1 UNK -0.2421 4 N1 -2.5240 -0.9008 0.0122 N.4 1 UNK 0.2375 5 N2 -5.2619 -0.0902 0.0867 N.pl3 1 UNK -0.2895 6 N3 -6.9627 1.3323 -0.7254 N.ar 1 UNK -0.2228 7 N4 -7.4998 -0.5443 0.6878 N.ar 1 UNK -0.2228 8 C 6.4504 -0.1000 0.1742 C.3 1 UNK -0.0127 9 C1 6.7803 0.7141 -1.0890 C.3 1 UNK -0.0465 10 C2 7.8567 -0.3369 0.7495 C.3 1 UNK -0.0465 11 C3 7.9245 1.6391 -0.6797 C.3 1 UNK -0.0525 12 C4 8.6094 0.9690 0.5100 C.3 1 UNK -0.0525 13 C5 5.5741 0.6685 1.1659 C.3 1 UNK 0.0306 14 C6 5.7519 -1.4190 -0.1298 C.3 1 UNK 0.0306 15 C7 4.1607 0.8783 0.6699 C.2 1 UNK 0.2223 16 C8 4.3531 -1.2335 -0.6705 C.2 1 UNK 0.2223 17 C9 2.3140 0.1131 -0.7289 C.3 1 UNK 0.0225 18 C10 1.2706 -0.5535 0.1618 C.3 1 UNK -0.0319 19 C11 -0.1567 -0.3711 -0.3646 C.3 1 UNK -0.0111 20 C12 -1.1698 -1.0788 0.5348 C.3 1 UNK -0.0317 21 C13 -2.8788 0.5231 -0.0248 C.3 1 UNK -0.0157 22 C14 -3.4936 -1.6359 0.8339 C.3 1 UNK -0.0157 23 C15 -4.2731 0.7275 -0.6226 C.3 1 UNK 0.0552 24 C16 -4.9078 -1.5040 0.2639 C.3 1 UNK 0.0552 25 C17 -6.6189 0.2437 0.0143 C.ar 1 UNK 0.2181 26 C18 -8.2790 1.6249 -0.7741 C.ar 1 UNK 0.0326 27 C19 -8.7995 -0.1941 0.5957 C.ar 1 UNK 0.0326 28 C20 -9.2519 0.8906 -0.1274 C.ar 1 UNK -0.0253 29 H -2.5495 -1.2711 -0.9379 H 1 UNK 0.2034 30 H1 5.9301 1.2839 -1.4012 H 1 UNK 0.0271 31 H2 7.0485 0.0853 -1.9121 H 1 UNK 0.0271 32 H3 8.3385 -1.1466 0.2424 H 1 UNK 0.0271 33 H4 7.8268 -0.5980 1.7867 H 1 UNK 0.0271 34 H5 7.5432 2.5979 -0.3964 H 1 UNK 0.0265 35 H6 8.6090 1.7936 -1.4875 H 1 UNK 0.0265 36 H7 9.6361 0.7700 0.2839 H 1 UNK 0.0265 37 H8 8.5906 1.5962 1.3767 H 1 UNK 0.0265 38 H9 6.0186 1.6256 1.3425 H 1 UNK 0.0364 39 H10 5.5150 0.0832 2.0597 H 1 UNK 0.0364 40 H11 5.6959 -1.9914 0.7725 H 1 UNK 0.0364 41 H12 6.3237 -1.9185 -0.8838 H 1 UNK 0.0364 42 H13 2.2425 -0.3028 -1.7122 H 1 UNK 0.0469 43 H14 2.1159 1.1646 -0.7324 H 1 UNK 0.0469 44 H15 1.3321 -0.1258 1.1407 H 1 UNK 0.0282 45 H16 1.4792 -1.6029 0.1757 H 1 UNK 0.0282 46 H17 -0.2201 -0.7799 -1.3514 H 1 UNK 0.0317 47 H18 -0.3839 0.6744 -0.3752 H 1 UNK 0.0317 48 H19 -0.9401 -2.1232 0.5715 H 1 UNK 0.0814 49 H20 -1.1175 -0.6572 1.5168 H 1 UNK 0.0814 50 H21 -2.1620 1.0466 -0.6224 H 1 UNK 0.0830 51 H22 -2.8796 0.8996 0.9768 H 1 UNK 0.0830 52 H23 -3.4792 -1.2418 1.8286 H 1 UNK 0.0830 53 H24 -3.2225 -2.6710 0.8366 H 1 UNK 0.0830 54 H25 -4.5442 1.7592 -0.5387 H 1 UNK 0.0517 55 H26 -4.2548 0.4329 -1.6511 H 1 UNK 0.0517 56 H27 -4.9531 -1.9996 -0.6833 H 1 UNK 0.0517 57 H28 -5.5992 -1.9504 0.9477 H 1 UNK 0.0517 58 H29 -8.5750 2.4447 -1.3266 H 1 UNK 0.0831 59 H30 -9.4951 -0.7705 1.0946 H 1 UNK 0.0831 60 H31 -10.2527 1.1366 -0.1810 H 1 UNK 0.0648 @BOND 1 1 15 2 2 2 16 2 3 3 15 am 4 3 16 am 5 3 17 1 6 4 20 1 7 4 21 1 8 4 22 1 9 5 23 1 10 5 24 1 11 5 25 1 12 6 25 ar 13 6 26 ar 14 7 25 ar 15 7 27 ar 16 8 9 1 17 8 10 1 18 8 13 1 19 8 14 1 20 9 11 1 21 10 12 1 22 11 12 1 23 13 15 1 24 14 16 1 25 17 18 1 26 18 19 1 27 19 20 1 28 21 23 1 29 22 24 1 30 26 28 ar 31 27 28 ar 32 4 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 26 58 1 62 27 59 1 63 28 60 1 @MOLECULE FDBD00364 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7022 -0.7143 0.4921 O.3 1 UNK -0.3835 2 O1 1.9873 1.9814 1.2190 O.3 1 UNK -0.3862 3 O2 0.1643 3.1484 -0.7015 O.3 1 UNK -0.3838 4 O3 1.7957 -3.0105 -0.2439 O.3 1 UNK -0.3894 5 O4 -4.0033 -0.4130 1.1142 O.3 1 UNK -0.3898 6 N -0.8280 -0.4497 -0.7570 N.4 1 UNK 0.2444 7 C 0.5210 -1.0183 -0.5522 C.3 1 UNK 0.0319 8 C1 1.3583 -0.2273 0.4769 C.3 1 UNK 0.1281 9 C2 1.4229 1.2617 0.1209 C.3 1 UNK 0.1171 10 C3 0.0344 1.8330 -0.1608 C.3 1 UNK 0.1231 11 C4 -0.7383 0.9613 -1.1533 C.3 1 UNK -0.0022 12 C5 0.4735 -2.5176 -0.2230 C.3 1 UNK 0.0894 13 C6 -1.7405 -0.6331 0.3711 C.3 1 UNK -0.0076 14 C7 -3.1496 -0.2020 -0.0026 C.3 1 UNK 0.0841 15 H 2.7015 -1.6584 0.7148 H 1 UNK 0.2102 16 H1 2.8713 1.6328 1.4139 H 1 UNK 0.2100 17 H2 0.6534 3.7075 -0.0778 H 1 UNK 0.2101 18 H3 1.7907 -3.9584 -0.0382 H 1 UNK 0.2097 19 H4 -4.9062 -0.1410 0.8869 H 1 UNK 0.2096 20 H5 -1.2441 -0.9861 -1.5183 H 1 UNK 0.2040 21 H6 1.0279 -0.9179 -1.4892 H 1 UNK 0.0901 22 H7 0.8864 -0.3548 1.4287 H 1 UNK 0.0678 23 H8 2.0226 1.3632 -0.7594 H 1 UNK 0.0649 24 H9 -0.5073 1.8576 0.7616 H 1 UNK 0.0674 25 H10 -1.7310 1.3505 -1.2426 H 1 UNK 0.0841 26 H11 -0.2020 0.9919 -2.0787 H 1 UNK 0.0841 27 H12 0.0470 -2.6630 0.7475 H 1 UNK 0.0614 28 H13 -0.1282 -3.0367 -0.9395 H 1 UNK 0.0614 29 H14 -1.4005 -0.0444 1.1973 H 1 UNK 0.0837 30 H15 -1.7565 -1.6697 0.6359 H 1 UNK 0.0837 31 H16 -3.1508 0.8352 -0.2655 H 1 UNK 0.0610 32 H17 -3.4956 -0.7735 -0.8384 H 1 UNK 0.0610 @BOND 1 1 8 1 2 2 9 1 3 3 10 1 4 4 12 1 5 5 14 1 6 6 7 1 7 6 11 1 8 6 13 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 10 1 13 10 11 1 14 13 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBD00365 84 86 0 0 0 SMALL USER_CHARGES @ATOM 1 P 5.4360 2.2079 1.1241 P.3 1 UNK 0.2162 2 O -0.2244 0.8932 1.0240 O.co2 1 UNK -0.5479 3 O1 2.5065 3.1958 0.1543 O.2 1 UNK -0.2750 4 O2 1.7997 0.0246 1.3230 O.co2 1 UNK -0.5479 5 O3 6.9184 2.8116 1.1708 O.3 1 UNK -0.2860 6 O4 4.6415 2.8543 2.2051 O.2 1 UNK -0.2902 7 O5 8.9843 3.5693 0.4539 O.3 1 UNK -0.4345 8 O6 9.3723 3.6708 -1.7707 O.2 1 UNK -0.2508 9 N 2.6907 1.2188 -0.9191 N.am 1 UNK -0.2925 10 C 2.5676 -0.9174 -1.8044 C.3 1 UNK -0.0203 11 C1 2.7781 -1.9614 -0.6890 C.3 1 UNK -0.0367 12 C2 1.1490 -0.3159 -1.6896 C.3 1 UNK -0.0245 13 C3 3.5453 0.2546 -1.5821 C.3 1 UNK 0.0185 14 C4 1.6761 -3.0394 -0.7455 C.3 1 UNK -0.0499 15 C5 4.1566 -2.6332 -0.8530 C.3 1 UNK -0.0499 16 C6 1.2737 0.9411 -0.8084 C.3 1 UNK 0.0657 17 C7 1.8871 -4.0551 0.3948 C.3 1 UNK -0.0528 18 C8 4.3766 -3.6539 0.2814 C.3 1 UNK -0.0528 19 C9 3.2677 -4.7248 0.2433 C.3 1 UNK -0.0530 20 C10 3.1983 2.3557 -0.3978 C.2 1 UNK 0.2254 21 C11 0.9257 0.5889 0.6107 C.2 1 UNK 0.0622 22 C12 4.6765 2.6009 -0.4935 C.3 1 UNK 0.1011 23 C13 5.4181 0.3976 1.3979 C.3 1 UNK 0.0250 24 C14 5.9739 -0.3966 0.2037 C.3 1 UNK -0.0440 25 C15 7.8950 2.6895 0.1326 C.3 1 UNK 0.2132 26 C16 6.8784 -1.5300 0.7186 C.3 1 UNK -0.0486 27 C17 8.3737 1.2243 0.0486 C.3 1 UNK 0.0164 28 C18 7.6289 -2.1543 -0.4718 C.3 1 UNK -0.0277 29 C19 9.1792 0.9496 -1.2347 C.3 1 UNK -0.0570 30 C20 9.2066 0.8542 1.2906 C.3 1 UNK -0.0570 31 C21 8.9720 -2.6974 0.0036 C.ar 1 UNK -0.0474 32 C22 9.6728 3.9636 -0.6234 C.2 1 UNK 0.3090 33 C23 10.0639 -1.8367 0.1416 C.ar 1 UNK -0.0586 34 C24 9.1127 -4.0560 0.2991 C.ar 1 UNK -0.0586 35 C25 10.8642 4.8260 -0.3111 C.3 1 UNK 0.0422 36 C26 11.2933 -2.3300 0.5857 C.ar 1 UNK -0.0615 37 C27 10.3450 -4.5515 0.7342 C.ar 1 UNK -0.0615 38 C28 11.4337 -3.6885 0.8827 C.ar 1 UNK -0.0617 39 C29 11.5865 5.2944 -1.5895 C.3 1 UNK -0.0552 40 H 2.7162 -1.3924 -2.7516 H 1 UNK 0.0319 41 H1 2.7312 -1.4622 0.2563 H 1 UNK 0.0304 42 H2 0.4848 -1.0210 -1.2351 H 1 UNK 0.0290 43 H3 0.7536 -0.0734 -2.6538 H 1 UNK 0.0290 44 H4 4.3665 -0.0336 -0.9596 H 1 UNK 0.0467 45 H5 4.0021 0.6189 -2.4785 H 1 UNK 0.0467 46 H6 1.7217 -3.5462 -1.6868 H 1 UNK 0.0268 47 H7 0.7186 -2.5748 -0.6348 H 1 UNK 0.0268 48 H8 4.9226 -1.8872 -0.8135 H 1 UNK 0.0268 49 H9 4.1944 -3.1381 -1.7956 H 1 UNK 0.0268 50 H10 0.6410 1.7570 -1.0892 H 1 UNK 0.0562 51 H11 1.1224 -4.8023 0.3519 H 1 UNK 0.0265 52 H12 1.8401 -3.5475 1.3355 H 1 UNK 0.0265 53 H13 4.3499 -3.1484 1.2241 H 1 UNK 0.0265 54 H14 5.3281 -4.1260 0.1521 H 1 UNK 0.0265 55 H15 3.3091 -5.2455 -0.6906 H 1 UNK 0.0265 56 H16 3.4154 -5.4142 1.0482 H 1 UNK 0.0265 57 H17 5.0979 1.9746 -1.2518 H 1 UNK 0.0459 58 H18 4.8629 3.6235 -0.7473 H 1 UNK 0.0459 59 H19 4.4085 0.0891 1.5723 H 1 UNK 0.0364 60 H20 6.0486 0.1949 2.2383 H 1 UNK 0.0364 61 H21 6.5427 0.2560 -0.4251 H 1 UNK 0.0270 62 H22 5.1630 -0.8135 -0.3562 H 1 UNK 0.0270 63 H23 7.4850 2.9568 -0.8189 H 1 UNK 0.1063 64 H24 6.2799 -2.2771 1.1967 H 1 UNK 0.0269 65 H25 7.5818 -1.1385 1.4235 H 1 UNK 0.0269 66 H26 7.4991 0.6087 0.0170 H 1 UNK 0.0356 67 H27 7.7908 -1.4088 -1.2221 H 1 UNK 0.0313 68 H28 7.0462 -2.9523 -0.8824 H 1 UNK 0.0313 69 H29 10.0641 1.5511 -1.2360 H 1 UNK 0.0234 70 H30 8.5823 1.1915 -2.0891 H 1 UNK 0.0234 71 H31 9.4510 -0.0847 -1.2707 H 1 UNK 0.0234 72 H32 10.0831 1.4668 1.3278 H 1 UNK 0.0234 73 H33 9.4931 -0.1752 1.2341 H 1 UNK 0.0234 74 H34 8.6221 1.0139 2.1725 H 1 UNK 0.0234 75 H35 9.9622 -0.8350 -0.0849 H 1 UNK 0.0620 76 H36 8.3073 -4.6930 0.1961 H 1 UNK 0.0620 77 H37 11.5503 4.2642 0.2876 H 1 UNK 0.0375 78 H38 10.5176 5.6937 0.2104 H 1 UNK 0.0375 79 H39 12.0970 -1.6918 0.6943 H 1 UNK 0.0618 80 H40 10.4509 -5.5560 0.9460 H 1 UNK 0.0618 81 H41 12.3411 -4.0540 1.2115 H 1 UNK 0.0618 82 H42 11.9434 4.4427 -2.1299 H 1 UNK 0.0235 83 H43 12.4128 5.9199 -1.3234 H 1 UNK 0.0235 84 H44 10.9047 5.8458 -2.2027 H 1 UNK 0.0235 @BOND 1 1 5 1 2 1 6 2 3 22 1 1 4 1 23 1 5 21 2 ar 6 20 3 2 7 21 4 ar 8 5 25 1 9 25 7 1 10 7 32 1 11 32 8 2 12 9 13 1 13 9 16 1 14 20 9 am 15 10 11 1 16 12 10 1 17 13 10 1 18 11 14 1 19 11 15 1 20 16 12 1 21 14 17 1 22 15 18 1 23 16 21 1 24 17 19 1 25 18 19 1 26 20 22 1 27 23 24 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 27 30 1 33 28 31 1 34 31 33 ar 35 31 34 ar 36 32 35 1 37 33 36 ar 38 34 37 ar 39 35 39 1 40 36 38 ar 41 37 38 ar 42 10 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 14 46 1 49 14 47 1 50 15 48 1 51 15 49 1 52 16 50 1 53 17 51 1 54 17 52 1 55 18 53 1 56 18 54 1 57 19 55 1 58 19 56 1 59 22 57 1 60 22 58 1 61 23 59 1 62 23 60 1 63 24 61 1 64 24 62 1 65 25 63 1 66 26 64 1 67 26 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 30 74 1 77 33 75 1 78 34 76 1 79 35 77 1 80 35 78 1 81 36 79 1 82 37 80 1 83 38 81 1 84 39 82 1 85 39 83 1 86 39 84 1 @MOLECULE FDBD00366 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9192 0.7594 -1.9256 S.3 1 UNK -0.1310 2 S1 3.6489 -3.3993 0.5783 S.2 1 UNK -0.0604 3 O -0.0414 0.9728 2.6348 O.2 1 UNK -0.2731 4 O1 -5.4499 -0.1403 -1.0739 O.3 1 UNK -0.4603 5 O2 -3.1799 0.5502 2.8462 O.co2 1 UNK -0.5433 6 O3 -2.9000 -1.6306 2.2171 O.co2 1 UNK -0.5433 7 O4 2.9402 1.6413 1.6721 O.2 1 UNK -0.2683 8 O5 4.3627 2.5141 -0.9484 O.2 1 UNK -0.3964 9 O6 -6.9616 -1.8739 -0.8589 O.2 1 UNK -0.2512 10 N -1.3678 0.9313 0.6856 N.am 1 UNK -0.2533 11 N1 1.5479 1.3204 -0.1903 N.am 1 UNK -0.2963 12 N2 4.6423 1.1405 -0.9332 N.2 1 UNK -0.0779 13 N3 4.9796 -1.6156 -0.7373 N.ar 1 UNK -0.2233 14 N4 5.7600 -3.8344 -0.9792 N.pl3 1 UNK -0.3375 15 C -0.9867 1.7752 -0.4323 C.3 1 UNK 0.1041 16 C1 0.3494 1.9920 0.3114 C.3 1 UNK 0.1286 17 C2 -0.3323 1.2460 1.4937 C.2 1 UNK 0.2438 18 C3 -2.4744 0.1444 0.6943 C.2 1 UNK 0.0631 19 C4 -3.1498 -0.1389 -0.4449 C.2 1 UNK 0.0004 20 C5 -2.6839 0.3043 -1.8300 C.3 1 UNK 0.0219 21 C6 -4.4307 -0.9359 -0.5064 C.3 1 UNK 0.1164 22 C7 -2.8681 -0.4387 1.9856 C.2 1 UNK 0.0860 23 C8 2.7135 1.2201 0.5494 C.2 1 UNK 0.2684 24 C9 3.8112 0.4876 -0.1780 C.2 1 UNK 0.1897 25 C10 3.9655 -0.9660 -0.0609 C.ar 1 UNK 0.1067 26 C11 -6.6815 -0.7317 -1.1965 C.2 1 UNK 0.3043 27 C12 3.1423 -1.7656 0.7038 C.ar 1 UNK 0.0067 28 C13 -7.6579 0.2254 -1.8102 C.3 1 UNK 0.0332 29 C14 4.9095 -2.9018 -0.4744 C.ar 1 UNK 0.1562 30 C15 5.3119 3.1478 -1.7919 C.3 1 UNK 0.1072 31 H 1.5246 0.9235 -1.0909 H 1 UNK 0.1499 32 H1 5.6490 -4.7828 -0.7396 H 1 UNK 0.1442 33 H2 6.4869 -3.5614 -1.5844 H 1 UNK 0.1442 34 H3 -1.5286 2.6246 -0.7925 H 1 UNK 0.0644 35 H4 0.7866 2.9669 0.3696 H 1 UNK 0.0622 36 H5 -2.8593 -0.4992 -2.5145 H 1 UNK 0.0424 37 H6 -3.2391 1.1871 -2.0696 H 1 UNK 0.0424 38 H7 -4.2806 -1.8073 -1.1089 H 1 UNK 0.0746 39 H8 -4.7159 -1.2319 0.4815 H 1 UNK 0.0746 40 H9 2.3436 -1.4319 1.2657 H 1 UNK 0.0716 41 H10 -7.1672 1.1544 -2.0130 H 1 UNK 0.0342 42 H11 -8.4691 0.3910 -1.1324 H 1 UNK 0.0342 43 H12 -8.0345 -0.1859 -2.7234 H 1 UNK 0.0342 44 H13 5.1183 4.1998 -1.8195 H 1 UNK 0.0687 45 H14 5.2357 2.7451 -2.7803 H 1 UNK 0.0687 46 H15 6.2973 2.9763 -1.4119 H 1 UNK 0.0687 @BOND 1 1 15 1 2 1 20 1 3 2 27 ar 4 2 29 ar 5 3 17 2 6 4 21 1 7 4 26 1 8 5 22 ar 9 6 22 ar 10 7 23 2 11 8 12 1 12 8 30 1 13 9 26 2 14 10 15 1 15 10 17 am 16 10 18 1 17 11 16 1 18 11 23 am 19 12 24 2 20 13 25 ar 21 13 29 ar 22 14 29 1 23 15 16 1 24 16 17 1 25 18 19 2 26 18 22 1 27 19 20 1 28 19 21 1 29 23 24 1 30 24 25 1 31 25 27 ar 32 26 28 1 33 11 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 27 40 1 43 28 41 1 44 28 42 1 45 28 43 1 46 30 44 1 47 30 45 1 48 30 46 1 @MOLECULE FDBD00367 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5447 -1.8498 0.5892 O.2 1 UNK -0.2692 2 O1 -3.5683 -2.8600 0.4393 O.3 1 UNK -0.5032 3 O2 -4.8659 -0.4871 -0.1106 O.3 1 UNK -0.5018 4 O3 -2.7495 2.9856 -0.2512 O.2 1 UNK -0.3960 5 O4 -4.6739 1.9434 -0.4224 O.2 1 UNK -0.1299 6 N 3.7802 0.4415 0.2299 N.am 1 UNK -0.2975 7 N1 -3.4371 1.9379 -0.2175 N.4 1 UNK 0.0097 8 N2 1.0221 -1.0688 -2.6033 N.1 1 UNK -0.1907 9 C 5.1918 0.4450 0.5897 C.3 1 UNK 0.0121 10 C1 3.2321 1.7392 -0.1621 C.3 1 UNK 0.0121 11 C2 3.0693 -0.7591 0.2682 C.2 1 UNK 0.2569 12 C3 6.0728 0.2001 -0.6179 C.3 1 UNK -0.0493 13 C4 2.6673 2.4857 1.0287 C.3 1 UNK -0.0493 14 C5 -0.7829 -0.5150 0.5658 C.ar 1 UNK -0.0178 15 C6 1.6297 -0.7074 -0.1168 C.2 1 UNK 0.1140 16 C7 0.6674 -0.5300 0.8065 C.2 1 UNK -0.0319 17 C8 -1.4163 0.6879 0.2907 C.ar 1 UNK -0.0206 18 C9 -1.4943 -1.7047 0.6176 C.ar 1 UNK -0.0092 19 C10 -2.7924 0.7014 0.0621 C.ar 1 UNK 0.1670 20 C11 -2.8703 -1.6911 0.3889 C.ar 1 UNK 0.1611 21 C12 -3.5193 -0.4881 0.1113 C.ar 1 UNK 0.1889 22 C13 1.2926 -0.9068 -1.4865 C.1 1 UNK 0.1044 23 H -3.1239 -3.6634 0.6265 H 1 UNK 0.2923 24 H1 -5.3093 0.3169 -0.2977 H 1 UNK 0.2924 25 H2 -3.1584 3.8086 -0.4340 H 1 UNK 0.3292 26 H3 5.3687 -0.3252 1.3111 H 1 UNK 0.0462 27 H4 5.4334 1.4065 0.9922 H 1 UNK 0.0462 28 H5 2.4519 1.5852 -0.8779 H 1 UNK 0.0462 29 H6 4.0233 2.3251 -0.5812 H 1 UNK 0.0462 30 H7 5.8464 -0.7584 -1.0361 H 1 UNK 0.0245 31 H8 7.1004 0.2259 -0.3208 H 1 UNK 0.0245 32 H9 5.8939 0.9598 -1.3498 H 1 UNK 0.0245 33 H10 1.8730 1.9154 1.4632 H 1 UNK 0.0245 34 H11 2.2912 3.4350 0.7089 H 1 UNK 0.0245 35 H12 3.4387 2.6340 1.7552 H 1 UNK 0.0245 36 H13 0.9782 -0.3906 1.7807 H 1 UNK 0.0638 37 H14 -0.8742 1.5654 0.2554 H 1 UNK 0.0647 38 H15 -1.0097 -2.5923 0.8236 H 1 UNK 0.0661 @BOND 1 1 11 2 2 2 20 1 3 3 21 1 4 4 7 1 5 5 7 2 6 6 9 1 7 6 10 1 8 6 11 am 9 7 19 1 10 8 22 3 11 9 12 1 12 10 13 1 13 11 15 1 14 14 16 1 15 14 17 ar 16 14 18 ar 17 15 16 2 18 15 22 1 19 17 19 ar 20 18 20 ar 21 19 21 ar 22 20 21 ar 23 2 23 1 24 3 24 1 25 4 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 12 30 1 31 12 31 1 32 12 32 1 33 13 33 1 34 13 34 1 35 13 35 1 36 16 36 1 37 17 37 1 38 18 38 1 @MOLECULE FDBD00368 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9179 0.5315 1.0162 O.3 1 UNK -0.3144 2 O1 1.4340 3.2516 0.6483 O.3 1 UNK -0.3925 3 O2 -1.3993 -2.8368 0.4450 O.2 1 UNK -0.1526 4 O3 -5.0002 -0.0735 -0.2948 O.2 1 UNK -0.2140 5 N -0.9903 -0.5506 0.2031 N.ar 1 UNK -0.0494 6 N1 -3.1862 -1.4472 0.0750 N.ar 1 UNK -0.0486 7 N2 4.5937 -0.8733 -0.1225 N.2 1 UNK -0.3490 8 N3 5.7139 -0.6970 -0.2456 N.2 1 UNK -0.5113 9 C 2.4910 -0.1125 -0.6492 C.3 1 UNK -0.0157 10 C1 0.4293 -0.6519 0.3715 C.3 1 UNK 0.2685 11 C2 1.1682 -0.7776 -0.9488 C.3 1 UNK 0.0394 12 C3 2.1078 0.9803 0.3408 C.3 1 UNK 0.0886 13 C4 1.7880 2.3039 -0.3432 C.3 1 UNK 0.0706 14 C5 -1.5482 0.7051 -0.0156 C.ar 1 UNK 0.1889 15 C6 -1.8206 -1.6939 0.2554 C.ar 1 UNK 0.6665 16 C7 -2.8552 0.9375 -0.1879 C.ar 1 UNK 0.1266 17 C8 -3.7898 -0.2184 -0.1449 C.ar 1 UNK 0.4229 18 C9 -3.4299 2.2977 -0.4216 C.3 1 UNK -0.0243 19 H 1.2277 4.1000 0.2257 H 1 UNK 0.2095 20 H1 -3.7823 -2.2300 0.1077 H 1 UNK 0.4575 21 H2 4.0101 -0.1398 0.1784 H 1 UNK 0.4302 22 H3 4.2105 -1.7590 -0.3171 H 1 UNK 0.4302 23 H4 2.9212 0.3050 -1.5355 H 1 UNK 0.0294 24 H5 3.2265 -0.7891 -0.2670 H 1 UNK 0.0294 25 H6 0.6058 -1.5324 0.9532 H 1 UNK 0.1410 26 H7 1.3041 -1.8038 -1.2194 H 1 UNK 0.0357 27 H8 0.6466 -0.3369 -1.7726 H 1 UNK 0.0357 28 H9 2.9320 1.1487 1.0021 H 1 UNK 0.0621 29 H10 2.6466 2.6484 -0.8808 H 1 UNK 0.0583 30 H11 0.9779 2.1738 -1.0300 H 1 UNK 0.0583 31 H12 -0.9091 1.5147 -0.0472 H 1 UNK 0.1379 32 H13 -2.6421 3.0217 -0.4264 H 1 UNK 0.0283 33 H14 -4.1237 2.5307 0.3590 H 1 UNK 0.0283 34 H15 -3.9352 2.3142 -1.3646 H 1 UNK 0.0283 @BOND 1 1 10 1 2 1 12 1 3 2 13 1 4 3 15 2 5 4 17 2 6 5 10 1 7 5 14 ar 8 5 15 ar 9 6 15 ar 10 6 17 ar 11 7 8 2 12 9 11 1 13 9 12 1 14 10 11 1 15 12 13 1 16 14 16 ar 17 16 17 ar 18 16 18 1 19 2 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 18 32 1 33 18 33 1 34 18 34 1 @MOLECULE FDBD00369 63 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7874 -1.0232 -2.5371 O.2 1 UNK -0.2747 2 O1 -8.0618 -0.0930 -0.2623 O.3 1 UNK -0.4914 3 N -0.5194 -1.6586 0.6673 N.4 1 UNK 0.2357 4 N1 1.3965 0.7579 -2.2300 N.am 1 UNK -0.3283 5 C 1.6613 -0.9111 0.4916 C.3 1 UNK 0.0260 6 C1 2.6673 -0.0537 -0.2581 C.3 1 UNK 0.1042 7 C2 1.6440 -2.3721 0.0357 C.3 1 UNK -0.0033 8 C3 0.2207 -0.4507 0.3010 C.3 1 UNK -0.0272 9 C4 0.1667 -2.7557 -0.0182 C.3 1 UNK -0.0314 10 C5 -1.9292 -1.5768 0.3162 C.3 1 UNK -0.0278 11 C6 4.1472 -0.5441 -0.0873 C.ar 1 UNK -0.0277 12 C7 2.5768 1.4267 0.2379 C.ar 1 UNK -0.0277 13 C8 2.3185 -0.1682 -1.7849 C.2 1 UNK 0.2258 14 C9 -2.6210 -0.4513 1.0862 C.3 1 UNK 0.0127 15 C10 4.4751 -1.1272 1.0946 C.ar 1 UNK -0.0572 16 C11 2.7981 2.4074 -0.6782 C.ar 1 UNK -0.0572 17 C12 4.9902 -0.3496 -1.1341 C.ar 1 UNK -0.0572 18 C13 2.2826 1.6294 1.5503 C.ar 1 UNK -0.0572 19 C14 -4.0783 -0.3706 0.7504 C.ar 1 UNK -0.0419 20 C15 5.7913 -1.5636 1.2466 C.ar 1 UNK -0.0615 21 C16 2.7173 3.7279 -0.2360 C.ar 1 UNK -0.0615 22 C17 6.3063 -0.7861 -0.9821 C.ar 1 UNK -0.0615 23 C18 2.2016 2.9499 1.9923 C.ar 1 UNK -0.0615 24 C19 -4.5019 0.4382 -0.3076 C.ar 1 UNK -0.0516 25 C20 -5.0053 -1.1167 1.4975 C.ar 1 UNK -0.0549 26 C21 6.7067 -1.3931 0.2083 C.ar 1 UNK -0.0617 27 C22 2.4189 3.9991 1.0991 C.ar 1 UNK -0.0617 28 C23 -5.8551 0.4917 -0.5864 C.ar 1 UNK -0.0023 29 C24 -6.7647 -0.2458 0.1569 C.ar 1 UNK 0.1238 30 C25 -6.5687 1.2028 -1.6692 C.3 1 UNK 0.0101 31 C26 -6.3677 -1.0618 1.1983 C.ar 1 UNK -0.0194 32 C27 -8.0014 1.0420 -1.1587 C.3 1 UNK 0.0937 33 H -0.5252 -1.7981 1.6777 H 1 UNK 0.2033 34 H1 1.1180 0.7606 -3.1743 H 1 UNK 0.1450 35 H2 1.0175 1.4157 -1.6031 H 1 UNK 0.1450 36 H3 1.9872 -0.8133 1.5061 H 1 UNK 0.0371 37 H4 2.1671 -2.9900 0.7354 H 1 UNK 0.0322 38 H5 2.1263 -2.5021 -0.9105 H 1 UNK 0.0322 39 H6 -0.0181 0.3663 0.9494 H 1 UNK 0.0818 40 H7 0.0044 -0.0863 -0.6815 H 1 UNK 0.0818 41 H8 -0.1668 -2.8365 -1.0317 H 1 UNK 0.0814 42 H9 -0.0252 -3.7048 0.4371 H 1 UNK 0.0814 43 H10 -2.4034 -2.5061 0.5535 H 1 UNK 0.0818 44 H11 -2.0085 -1.3723 -0.7311 H 1 UNK 0.0818 45 H12 -2.1547 0.4787 0.8360 H 1 UNK 0.0365 46 H13 -2.5287 -0.6548 2.1326 H 1 UNK 0.0365 47 H14 3.7798 -1.2426 1.8485 H 1 UNK 0.0621 48 H15 3.0171 2.1834 -1.6615 H 1 UNK 0.0621 49 H16 4.6706 0.1021 -2.0052 H 1 UNK 0.0621 50 H17 2.1256 0.8377 2.1934 H 1 UNK 0.0621 51 H18 6.0876 -2.0126 2.1273 H 1 UNK 0.0618 52 H19 2.8783 4.5041 -0.8967 H 1 UNK 0.0618 53 H20 6.9838 -0.6600 -1.7503 H 1 UNK 0.0618 54 H21 1.9809 3.1507 2.9802 H 1 UNK 0.0618 55 H22 -3.8236 0.9804 -0.8652 H 1 UNK 0.0624 56 H23 -4.6760 -1.7107 2.2745 H 1 UNK 0.0621 57 H24 7.6804 -1.7160 0.3207 H 1 UNK 0.0618 58 H25 2.3589 4.9760 1.4262 H 1 UNK 0.0618 59 H26 -6.4264 0.7324 -2.6197 H 1 UNK 0.0347 60 H27 -6.2531 2.2102 -1.8437 H 1 UNK 0.0347 61 H28 -7.0549 -1.6121 1.7368 H 1 UNK 0.0654 62 H29 -8.2966 1.9275 -0.6356 H 1 UNK 0.0700 63 H30 -8.6622 0.8834 -1.9852 H 1 UNK 0.0700 @BOND 1 1 13 2 2 2 29 1 3 2 32 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 13 am 8 5 6 1 9 5 7 1 10 5 8 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 9 1 15 10 14 1 16 11 15 ar 17 11 17 ar 18 12 16 ar 19 12 18 ar 20 14 19 1 21 15 20 ar 22 16 21 ar 23 17 22 ar 24 18 23 ar 25 19 24 ar 26 19 25 ar 27 20 26 ar 28 21 27 ar 29 22 26 ar 30 23 27 ar 31 24 28 ar 32 25 31 ar 33 28 29 ar 34 28 30 1 35 29 31 ar 36 30 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 7 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 16 48 1 53 17 49 1 54 18 50 1 55 20 51 1 56 21 52 1 57 22 53 1 58 23 54 1 59 24 55 1 60 25 56 1 61 26 57 1 62 27 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 32 63 1 @MOLECULE FDBD00370 45 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5733 1.1048 -1.2494 O.3 1 UNK -0.4764 2 O1 2.8706 1.4889 -0.2605 O.3 1 UNK -0.3819 3 O2 -1.4839 3.2947 0.3380 O.2 1 UNK -0.2934 4 O3 -3.9470 -0.4470 -0.5476 O.3 1 UNK -0.4914 5 N 2.9881 -1.2626 -0.4685 N.4 1 UNK 0.2375 6 C 0.6891 0.5030 -0.6438 C.3 1 UNK 0.0820 7 C1 1.8193 0.7378 0.3692 C.3 1 UNK 0.1225 8 C2 2.3704 -0.6783 0.7505 C.3 1 UNK 0.0133 9 C3 -0.2549 1.6729 -0.9650 C.3 1 UNK 0.1704 10 C4 1.2628 -0.1639 -1.9164 C.3 1 UNK 0.0039 11 C5 -0.3385 -0.3970 -0.0492 C.ar 1 UNK 0.0146 12 C6 1.3513 1.5806 1.5690 C.3 1 UNK -0.0109 13 C7 1.2771 -1.5832 1.4218 C.3 1 UNK 0.0187 14 C8 2.0651 -1.4385 -1.5944 C.3 1 UNK -0.0307 15 C9 -0.1091 -1.4152 0.8564 C.ar 1 UNK -0.0343 16 C10 0.7455 2.9029 1.1010 C.3 1 UNK 0.0124 17 C11 -0.4374 2.6614 0.1907 C.2 1 UNK 0.1745 18 C12 -1.5976 -0.0407 -0.4882 C.ar 1 UNK 0.1671 19 C13 3.7561 -2.4759 -0.2113 C.3 1 UNK -0.0427 20 C14 -1.2189 -2.1586 1.2581 C.ar 1 UNK -0.0544 21 C15 -2.7035 -0.7697 -0.1163 C.ar 1 UNK 0.1618 22 C16 -2.5027 -1.8471 0.7590 C.ar 1 UNK -0.0160 23 C17 -5.0287 -1.2690 -0.1029 C.3 1 UNK 0.0790 24 H 3.2031 0.9984 -1.0284 H 1 UNK 0.2105 25 H1 3.6528 -0.5466 -0.7617 H 1 UNK 0.2034 26 H2 3.1229 -0.6002 1.5071 H 1 UNK 0.0883 27 H3 0.1772 2.2093 -1.7838 H 1 UNK 0.0824 28 H4 1.9071 0.5332 -2.4101 H 1 UNK 0.0328 29 H5 0.4396 -0.4430 -2.5404 H 1 UNK 0.0328 30 H6 2.1890 1.7836 2.2030 H 1 UNK 0.0299 31 H7 0.6041 1.0314 2.1028 H 1 UNK 0.0299 32 H8 1.2430 -1.3473 2.4649 H 1 UNK 0.0369 33 H9 1.5623 -2.5965 1.2300 H 1 UNK 0.0369 34 H10 1.3781 -2.2226 -1.3534 H 1 UNK 0.0815 35 H11 2.6523 -1.6748 -2.4571 H 1 UNK 0.0815 36 H12 1.4885 3.4602 0.5697 H 1 UNK 0.0344 37 H13 0.4115 3.4488 1.9585 H 1 UNK 0.0344 38 H14 3.0949 -3.2572 0.1005 H 1 UNK 0.0778 39 H15 4.4737 -2.2871 0.5596 H 1 UNK 0.0778 40 H16 4.2631 -2.7734 -1.1054 H 1 UNK 0.0778 41 H17 -1.1013 -2.9393 1.9227 H 1 UNK 0.0622 42 H18 -3.3096 -2.4239 1.0441 H 1 UNK 0.0655 43 H19 -5.9464 -0.9046 -0.5151 H 1 UNK 0.0660 44 H20 -5.0818 -1.2415 0.9654 H 1 UNK 0.0660 45 H21 -4.8676 -2.2762 -0.4262 H 1 UNK 0.0660 @BOND 1 1 9 1 2 1 18 1 3 2 7 1 4 3 17 2 5 4 21 1 6 4 23 1 7 5 8 1 8 5 14 1 9 5 19 1 10 6 7 1 11 6 9 1 12 6 10 1 13 6 11 1 14 7 8 1 15 7 12 1 16 8 13 1 17 9 17 1 18 10 14 1 19 11 15 ar 20 11 18 ar 21 12 16 1 22 13 15 1 23 15 20 ar 24 16 17 1 25 18 21 ar 26 20 22 ar 27 21 22 ar 28 2 24 1 29 5 25 1 30 8 26 1 31 9 27 1 32 10 28 1 33 10 29 1 34 12 30 1 35 12 31 1 36 13 32 1 37 13 33 1 38 14 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 19 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 23 45 1 @MOLECULE FDBD00371 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2167 -2.1504 1.3412 O.2 1 UNK -0.2909 2 O1 0.1495 2.5043 0.4185 O.2 1 UNK -0.2909 3 C -0.4258 0.2051 1.0676 C.3 1 UNK 0.1098 4 C1 0.4629 -1.0243 0.9517 C.2 1 UNK 0.1787 5 C2 0.4285 1.3220 0.4868 C.2 1 UNK 0.1787 6 C3 1.7028 -0.6294 0.2797 C.ar 1 UNK 0.0289 7 C4 1.6827 0.7359 0.0092 C.ar 1 UNK 0.0289 8 C5 -1.7045 0.0396 0.3269 C.ar 1 UNK -0.0294 9 C6 2.7823 -1.4211 -0.0607 C.ar 1 UNK -0.0506 10 C7 2.7412 1.3682 -0.6135 C.ar 1 UNK -0.0506 11 C8 -2.8605 0.6884 0.7686 C.ar 1 UNK -0.0575 12 C9 -1.7560 -0.7651 -0.8141 C.ar 1 UNK -0.0575 13 C10 3.8617 -0.7988 -0.6939 C.ar 1 UNK -0.0611 14 C11 3.8414 0.5825 -0.9677 C.ar 1 UNK -0.0611 15 C12 -4.0600 0.5335 0.0737 C.ar 1 UNK -0.0615 16 C13 -2.9555 -0.9198 -1.5089 C.ar 1 UNK -0.0615 17 C14 -4.1075 -0.2705 -1.0650 C.ar 1 UNK -0.0617 18 H -0.7270 0.4004 2.0756 H 1 UNK 0.0511 19 H1 2.7914 -2.4325 0.1445 H 1 UNK 0.0625 20 H2 2.7204 2.3812 -0.8095 H 1 UNK 0.0625 21 H3 -2.8268 1.2836 1.6110 H 1 UNK 0.0621 22 H4 -0.9045 -1.2462 -1.1436 H 1 UNK 0.0621 23 H5 4.6849 -1.3592 -0.9645 H 1 UNK 0.0618 24 H6 4.6499 1.0205 -1.4362 H 1 UNK 0.0618 25 H7 -4.9123 1.0138 0.4021 H 1 UNK 0.0618 26 H8 -2.9907 -1.5147 -2.3515 H 1 UNK 0.0618 27 H9 -4.9950 -0.3850 -1.5791 H 1 UNK 0.0618 @BOND 1 1 4 2 2 2 5 2 3 3 4 1 4 3 5 1 5 3 8 1 6 4 6 1 7 5 7 1 8 6 7 ar 9 6 9 ar 10 7 10 ar 11 8 11 ar 12 8 12 ar 13 9 13 ar 14 10 14 ar 15 11 15 ar 16 12 16 ar 17 13 14 ar 18 15 17 ar 19 16 17 ar 20 3 18 1 21 9 19 1 22 10 20 1 23 11 21 1 24 12 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 17 27 1 @MOLECULE FDBD00372 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.1686 -2.7578 0.1360 F 1 UNK -0.1658 2 F1 3.4024 -1.4123 -1.0348 F 1 UNK -0.1658 3 F2 3.4234 -1.2904 1.1363 F 1 UNK -0.1658 4 O -3.4647 1.4873 0.0136 O.2 1 UNK -0.2752 5 O1 3.2519 2.6365 -0.1467 O.2 1 UNK -0.3961 6 O2 4.0203 0.5821 -0.0579 O.2 1 UNK -0.1300 7 N -2.2074 -0.4913 0.0973 N.am 1 UNK -0.2853 8 N1 3.0688 1.3979 -0.0827 N.4 1 UNK 0.0065 9 C -4.6201 -0.6271 0.1432 C.3 1 UNK 0.0303 10 C1 -0.8735 -0.0204 0.0524 C.ar 1 UNK 0.0341 11 C2 -3.3762 0.2645 0.0792 C.2 1 UNK 0.2198 12 C3 1.4830 -0.4681 0.0353 C.ar 1 UNK 0.0865 13 C4 0.1684 -0.9324 0.0799 C.ar 1 UNK -0.0266 14 C5 -5.7669 0.0758 0.8667 C.3 1 UNK -0.0544 15 C6 -5.0487 -1.0315 -1.2661 C.3 1 UNK -0.0544 16 C7 1.7367 0.9017 -0.0361 C.ar 1 UNK 0.1333 17 C8 -0.6388 1.3425 -0.0183 C.ar 1 UNK -0.0383 18 C9 0.6757 1.8070 -0.0630 C.ar 1 UNK -0.0293 19 C10 2.5971 -1.4641 0.0656 C.3 1 UNK 0.4196 20 H 4.1230 2.9803 -0.1781 H 1 UNK 0.3292 21 H1 -2.3221 -1.4678 0.1472 H 1 UNK 0.1548 22 H2 -4.3718 -1.5073 0.6986 H 1 UNK 0.0389 23 H3 -0.0257 -1.9446 0.1328 H 1 UNK 0.0642 24 H4 -6.0364 0.9621 0.3313 H 1 UNK 0.0237 25 H5 -5.4568 0.3376 1.8568 H 1 UNK 0.0237 26 H6 -6.6109 -0.5799 0.9189 H 1 UNK 0.0237 27 H7 -5.2988 -0.1559 -1.8279 H 1 UNK 0.0237 28 H8 -5.9022 -1.6742 -1.2087 H 1 UNK 0.0237 29 H9 -4.2453 -1.5477 -1.7489 H 1 UNK 0.0237 30 H10 -1.4279 2.0073 -0.0377 H 1 UNK 0.0637 31 H11 0.8633 2.8204 -0.1160 H 1 UNK 0.0641 @BOND 1 1 19 1 2 2 19 1 3 3 19 1 4 4 11 2 5 5 8 1 6 6 8 2 7 7 10 1 8 7 11 am 9 8 16 1 10 9 11 1 11 9 14 1 12 9 15 1 13 10 13 ar 14 10 17 ar 15 12 13 ar 16 12 16 ar 17 12 19 1 18 16 18 ar 19 17 18 ar 20 5 20 1 21 7 21 1 22 9 22 1 23 13 23 1 24 14 24 1 25 14 25 1 26 14 26 1 27 15 27 1 28 15 28 1 29 15 29 1 30 17 30 1 31 18 31 1 @MOLECULE FDBD00373 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7485 2.3778 -0.4371 O.2 1 UNK -0.2911 2 O1 -5.7765 -0.8666 -0.7376 O.co2 1 UNK -0.5496 3 O2 -3.6457 -1.5169 -1.1789 O.co2 1 UNK -0.5496 4 N -1.6799 0.8458 0.0772 N.4 1 UNK 0.2430 5 C -2.5625 0.0597 0.7710 C.3 1 UNK -0.0151 6 C1 -0.4393 0.5456 0.4984 C.3 1 UNK 0.0390 7 C2 -1.8354 -0.7334 1.6309 C.3 1 UNK -0.0038 8 C3 -0.4675 -0.4126 1.4477 C.3 1 UNK 0.0025 9 C4 -4.0224 0.1304 0.5547 C.3 1 UNK 0.0300 10 C5 0.7730 1.2024 -0.0353 C.2 1 UNK 0.1835 11 C6 -2.0422 1.8197 -0.9314 C.3 1 UNK -0.0421 12 C7 2.0453 0.4999 -0.0924 C.3 1 UNK 0.0231 13 C8 2.0714 -0.8850 -0.2571 C.3 1 UNK -0.0431 14 C9 3.2397 1.2115 0.0188 C.3 1 UNK -0.0431 15 C10 4.4864 -0.8466 -0.1989 C.3 1 UNK -0.0438 16 C11 3.2919 -1.5583 -0.3101 C.3 1 UNK -0.0498 17 C12 4.4602 0.5384 -0.0345 C.3 1 UNK -0.0498 18 C13 -4.4364 -0.8457 -0.5276 C.2 1 UNK 0.0471 19 C14 5.7914 -1.5661 -0.2578 C.3 1 UNK -0.0624 20 H -1.8456 1.5612 -0.6308 H 1 UNK 0.2041 21 H1 -3.5896 -0.1952 0.9292 H 1 UNK 0.0855 22 H2 0.5481 0.8855 0.2650 H 1 UNK 0.0933 23 H3 -2.0024 -1.7660 1.4057 H 1 UNK 0.0322 24 H4 -2.1314 -0.5621 2.6448 H 1 UNK 0.0322 25 H5 -0.0452 -0.0460 2.3600 H 1 UNK 0.0326 26 H6 0.1032 -1.2704 1.1589 H 1 UNK 0.0326 27 H7 -4.2883 1.1230 0.2566 H 1 UNK 0.0380 28 H8 -4.5240 -0.1230 1.4653 H 1 UNK 0.0380 29 H9 -3.0790 1.7134 -1.1737 H 1 UNK 0.0778 30 H10 -1.4524 1.6598 -1.8097 H 1 UNK 0.0778 31 H11 -1.8629 2.8055 -0.5560 H 1 UNK 0.0778 32 H12 1.7144 0.1265 -1.0390 H 1 UNK 0.0379 33 H13 1.5618 -1.0967 -1.1739 H 1 UNK 0.0272 34 H14 1.6291 -1.2485 0.6469 H 1 UNK 0.0272 35 H15 3.2090 1.7214 0.9590 H 1 UNK 0.0272 36 H16 3.2513 1.8123 -0.8666 H 1 UNK 0.0272 37 H17 4.5537 -0.9942 0.8587 H 1 UNK 0.0298 38 H18 3.3227 -2.0685 -1.2501 H 1 UNK 0.0268 39 H19 3.2801 -2.1589 0.5753 H 1 UNK 0.0268 40 H20 4.9701 0.7503 0.8820 H 1 UNK 0.0268 41 H21 4.9021 0.9018 -0.9387 H 1 UNK 0.0268 42 H22 6.1129 -1.6389 -1.2757 H 1 UNK 0.0232 43 H23 5.6760 -2.5482 0.1508 H 1 UNK 0.0232 44 H24 6.5216 -1.0274 0.3092 H 1 UNK 0.0232 @BOND 1 1 10 2 2 2 18 ar 3 3 18 ar 4 4 5 1 5 4 6 1 6 4 11 1 7 5 7 1 8 5 9 1 9 6 8 1 10 6 10 1 11 7 8 1 12 9 18 1 13 10 12 1 14 12 13 1 15 12 14 1 16 13 16 1 17 14 17 1 18 15 16 1 19 15 17 1 20 15 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 11 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 19 42 1 44 19 43 1 45 19 44 1 @MOLECULE FDBD00374 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7415 -0.8471 -0.0546 S.3 1 UNK -0.1492 2 N 4.9739 0.8242 -0.6812 N.4 1 UNK -0.2473 3 N1 -2.3670 -0.4189 0.3524 N.pl3 1 UNK -0.2742 4 N2 4.1568 -1.2409 -0.6920 N.4 1 UNK -0.2465 5 N3 -4.0366 1.1733 -0.3383 N.pl3 1 UNK -0.1777 6 N4 -4.4667 -1.1848 -0.3706 N.pl3 1 UNK -0.1160 7 N5 -2.3994 2.9999 0.1588 N.1 1 UNK -0.1538 8 C 3.4378 -0.4380 0.1396 C.3 1 UNK 0.1542 9 C1 2.2755 -1.0055 0.8867 C.3 1 UNK 0.0594 10 C2 -0.3830 -1.6218 1.1476 C.3 1 UNK 0.0247 11 C3 -1.8098 -1.7246 0.6232 C.3 1 UNK 0.0737 12 C4 3.9086 0.8388 0.1744 C.3 1 UNK 0.1423 13 C5 3.4929 2.0502 0.8982 C.3 1 UNK 0.0012 14 C6 5.0839 -0.4451 -1.1773 C.3 1 UNK 0.2427 15 C7 -3.6508 -0.2054 -0.1254 C.cat 1 UNK 0.3948 16 C8 -5.8027 -0.9036 -0.8713 C.3 1 UNK 0.0940 17 C9 -3.1549 2.1494 -0.0702 C.1 1 UNK 0.2551 18 H 5.5556 1.5877 -0.9003 H 1 UNK 0.3104 19 H1 -1.7993 0.3683 0.5176 H 1 UNK 0.2579 20 H2 4.0153 -2.1958 -0.8852 H 1 UNK 0.3104 21 H3 -4.9351 1.3926 -0.6758 H 1 UNK 0.2780 22 H4 2.4591 -2.0417 1.0803 H 1 UNK 0.0462 23 H5 2.1659 -0.4606 1.8010 H 1 UNK 0.0462 24 H6 -0.3869 -1.0352 2.0424 H 1 UNK 0.0407 25 H7 -0.0302 -2.6149 1.3324 H 1 UNK 0.0407 26 H8 -1.8081 -2.2968 -0.2809 H 1 UNK 0.0663 27 H9 -2.4103 -2.1987 1.3712 H 1 UNK 0.0663 28 H10 4.1420 2.8606 0.6397 H 1 UNK 0.0314 29 H11 3.5468 1.8722 1.9519 H 1 UNK 0.0314 30 H12 2.4875 2.2989 0.6295 H 1 UNK 0.0314 31 H13 5.8070 -0.7424 -1.8510 H 1 UNK 0.1581 32 H14 -6.3306 -1.8231 -1.0149 H 1 UNK 0.0656 33 H15 -5.7320 -0.3835 -1.8037 H 1 UNK 0.0656 34 H16 -6.3285 -0.2972 -0.1637 H 1 UNK 0.0656 @BOND 1 1 9 1 2 1 10 1 3 2 12 1 4 2 14 1 5 3 11 1 6 3 15 1 7 4 8 1 8 4 14 1 9 5 15 1 10 5 17 1 11 6 15 2 12 6 16 1 13 7 17 3 14 8 9 1 15 8 12 1 16 10 11 1 17 12 13 1 18 2 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 13 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE FDBD00375 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.1803 -0.0588 0.2206 Cl 1 UNK -0.0835 2 F -8.7674 1.3659 0.4286 F 1 UNK -0.2055 3 O 2.9355 1.3073 -1.2919 O.3 1 UNK -0.3836 4 O1 -3.1855 -0.6296 -1.6256 O.2 1 UNK -0.2921 5 N 0.4668 -0.3825 0.7324 N.4 1 UNK 0.2354 6 C 3.1737 0.3608 -0.2394 C.3 1 UNK 0.1005 7 C1 2.4552 -0.9541 -0.6160 C.3 1 UNK 0.0207 8 C2 2.5665 0.8940 1.0788 C.3 1 UNK 0.0207 9 C3 0.9271 -0.8337 -0.5852 C.3 1 UNK -0.0289 10 C4 1.0327 0.9277 1.0694 C.3 1 UNK -0.0289 11 C5 -0.9945 -0.3371 0.7774 C.3 1 UNK -0.0315 12 C6 4.6953 0.2547 -0.1243 C.ar 1 UNK -0.0157 13 C7 -1.5758 -1.7227 0.4890 C.3 1 UNK -0.0055 14 C8 5.3272 -0.9664 -0.3544 C.ar 1 UNK -0.0545 15 C9 5.4476 1.3792 0.2118 C.ar 1 UNK -0.0545 16 C10 -3.1067 -1.7286 0.5216 C.3 1 UNK 0.0153 17 C11 6.7146 -1.0632 -0.2481 C.ar 1 UNK -0.0430 18 C12 6.8351 1.2823 0.3180 C.ar 1 UNK -0.0430 19 C13 -3.7373 -0.8510 -0.5505 C.2 1 UNK 0.1634 20 C14 7.4685 0.0611 0.0882 C.ar 1 UNK 0.0410 21 C15 -5.0807 -0.2595 -0.2898 C.ar 1 UNK 0.0176 22 C16 -5.9585 -0.9445 0.5204 C.ar 1 UNK -0.0486 23 C17 -5.3937 0.9506 -0.8678 C.ar 1 UNK -0.0486 24 C18 -7.2149 -0.3905 0.7654 C.ar 1 UNK -0.0258 25 C19 -6.6502 1.5046 -0.6226 C.ar 1 UNK -0.0258 26 C20 -7.5608 0.8341 0.1939 C.ar 1 UNK 0.1234 27 H 1.9800 1.4199 -1.4153 H 1 UNK 0.2106 28 H1 0.7929 -1.0545 1.4270 H 1 UNK 0.2033 29 H2 2.7511 -1.7144 0.0764 H 1 UNK 0.0348 30 H3 2.7364 -1.1955 -1.6198 H 1 UNK 0.0348 31 H4 2.9272 1.8882 1.2414 H 1 UNK 0.0348 32 H5 2.8644 0.2249 1.8588 H 1 UNK 0.0348 33 H6 0.6158 -0.1275 -1.3263 H 1 UNK 0.0815 34 H7 0.5031 -1.7954 -0.7859 H 1 UNK 0.0815 35 H8 0.6856 1.2169 2.0393 H 1 UNK 0.0815 36 H9 0.7176 1.6299 0.3261 H 1 UNK 0.0815 37 H10 -1.3493 0.3549 0.0425 H 1 UNK 0.0814 38 H11 -1.3040 -0.0250 1.7529 H 1 UNK 0.0814 39 H12 -1.2132 -2.4083 1.2262 H 1 UNK 0.0321 40 H13 -1.2681 -2.0085 -0.4951 H 1 UNK 0.0321 41 H14 4.7690 -1.7980 -0.6032 H 1 UNK 0.0622 42 H15 4.9784 2.2825 0.3819 H 1 UNK 0.0622 43 H16 -3.4270 -1.3764 1.4799 H 1 UNK 0.0347 44 H17 -3.4229 -2.7334 0.3338 H 1 UNK 0.0347 45 H18 7.1833 -1.9667 -0.4183 H 1 UNK 0.0632 46 H19 7.3929 2.1142 0.5666 H 1 UNK 0.0632 47 H20 -5.6921 -1.8498 0.9380 H 1 UNK 0.0625 48 H21 -4.7122 1.4379 -1.4704 H 1 UNK 0.0625 49 H22 -7.8886 -0.8866 1.3695 H 1 UNK 0.0646 50 H23 -6.9060 2.4106 -1.0453 H 1 UNK 0.0646 @BOND 1 1 20 1 2 2 26 1 3 3 6 1 4 4 19 2 5 5 9 1 6 5 10 1 7 5 11 1 8 6 7 1 9 6 8 1 10 6 12 1 11 7 9 1 12 8 10 1 13 11 13 1 14 12 14 ar 15 12 15 ar 16 13 16 1 17 14 17 ar 18 15 18 ar 19 16 19 1 20 17 20 ar 21 18 20 ar 22 19 21 1 23 21 22 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 26 ar 28 25 26 ar 29 3 27 1 30 5 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 @MOLECULE FDBD00376 98 101 0 0 0 SMALL USER_CHARGES @ATOM 1 S 11.1237 -0.8513 1.3719 S.2 1 UNK -0.0800 2 S1 7.6673 -0.6382 -0.8408 S.2 1 UNK -0.0770 3 O 1.9705 -0.9444 0.8441 O.3 1 UNK -0.3899 4 O1 4.2013 1.1115 1.5122 O.2 1 UNK -0.2738 5 O2 5.6520 -2.6535 0.4303 O.3 1 UNK -0.4451 6 O3 5.0794 -4.0296 2.1170 O.2 1 UNK -0.2265 7 O4 8.4563 2.7532 1.2366 O.2 1 UNK -0.2526 8 N 3.9304 2.0063 -0.5534 N.am 1 UNK -0.3105 9 N1 3.5204 -3.3684 0.6250 N.am 1 UNK -0.2755 10 N2 6.7731 2.4875 -0.2126 N.am 1 UNK -0.2877 11 N3 8.9779 2.4623 -0.9216 N.am 1 UNK -0.2829 12 N4 12.2098 0.8732 -0.1436 N.ar 1 UNK -0.2471 13 N5 9.6944 -1.9476 -1.4135 N.ar 1 UNK -0.2553 14 C 2.6686 1.3184 -0.7640 C.3 1 UNK 0.0295 15 C1 2.8673 -0.1200 -1.2790 C.3 1 UNK -0.0063 16 C2 3.0558 -1.0709 -0.0795 C.3 1 UNK 0.0756 17 C3 3.2246 -2.5370 -0.5307 C.3 1 UNK 0.0561 18 C4 1.8028 2.1300 -1.7460 C.3 1 UNK -0.0091 19 C5 1.9922 -3.0482 -1.3090 C.3 1 UNK -0.0067 20 C6 5.7969 2.6999 0.8408 C.3 1 UNK 0.1031 21 C7 5.4195 4.1941 0.9377 C.3 1 UNK -0.0197 22 C8 4.5684 1.8645 0.6243 C.2 1 UNK 0.2339 23 C9 1.6997 3.5626 -1.2323 C.ar 1 UNK -0.0456 24 C10 1.0240 -3.8105 -0.4063 C.ar 1 UNK -0.0455 25 C11 6.5669 4.9913 1.5845 C.3 1 UNK -0.0605 26 C12 5.1295 4.7792 -0.4575 C.3 1 UNK -0.0605 27 C13 0.9454 3.8349 -0.0882 C.ar 1 UNK -0.0585 28 C14 2.3602 4.5985 -1.8993 C.ar 1 UNK -0.0585 29 C15 4.7736 -3.3897 1.1231 C.2 1 UNK 0.4009 30 C16 0.9598 -5.2059 -0.4635 C.ar 1 UNK -0.0585 31 C17 0.1968 -3.1167 0.4801 C.ar 1 UNK -0.0585 32 C18 8.0853 2.5749 0.0861 C.2 1 UNK 0.3029 33 C19 0.9055 5.1327 0.4276 C.ar 1 UNK -0.0615 34 C20 2.2940 5.9020 -1.3995 C.ar 1 UNK -0.0615 35 C21 0.0866 -5.9037 0.3752 C.ar 1 UNK -0.0615 36 C22 -0.6724 -3.8134 1.3238 C.ar 1 UNK -0.0615 37 C23 1.5846 6.1648 -0.2245 C.ar 1 UNK -0.0617 38 C24 -0.7257 -5.2085 1.2747 C.ar 1 UNK -0.0617 39 C25 10.3967 2.5633 -0.6227 C.3 1 UNK 0.0585 40 C26 8.4952 2.2681 -2.2776 C.3 1 UNK 0.0050 41 C27 6.9729 -2.6934 0.9868 C.3 1 UNK 0.1266 42 C28 10.9322 1.2897 0.0260 C.ar 1 UNK 0.0660 43 C29 7.9261 -2.1055 -0.0482 C.ar 1 UNK 0.0464 44 C30 12.5279 -0.2631 0.5161 C.ar 1 UNK 0.0812 45 C31 10.1914 0.4371 0.8469 C.ar 1 UNK 0.0002 46 C32 13.9083 -0.9097 0.5021 C.3 1 UNK 0.0021 47 C33 14.5026 -0.8766 -0.9186 C.3 1 UNK -0.0567 48 C34 14.8394 -0.1555 1.4702 C.3 1 UNK -0.0567 49 C35 9.1067 -2.7163 -0.4645 C.ar 1 UNK 0.0412 50 C36 9.0751 -0.7943 -1.7626 C.ar 1 UNK 0.0650 51 H 1.8822 -0.0170 1.1142 H 1 UNK 0.2099 52 H1 4.3149 2.5697 -1.2633 H 1 UNK 0.1490 53 H2 2.8118 -3.9112 1.0404 H 1 UNK 0.1524 54 H3 6.4818 2.2829 -1.1305 H 1 UNK 0.1510 55 H4 2.1711 1.2420 0.1802 H 1 UNK 0.0502 56 H5 3.7341 -0.1587 -1.9051 H 1 UNK 0.0309 57 H6 2.0085 -0.4203 -1.8422 H 1 UNK 0.0309 58 H7 3.9589 -0.7840 0.4175 H 1 UNK 0.0612 59 H8 4.0473 -2.5923 -1.2126 H 1 UNK 0.0528 60 H9 0.8259 1.6978 -1.8078 H 1 UNK 0.0331 61 H10 2.2472 2.1212 -2.7193 H 1 UNK 0.0331 62 H11 2.3226 -3.7002 -2.0904 H 1 UNK 0.0332 63 H12 1.4760 -2.1996 -1.7069 H 1 UNK 0.0332 64 H13 6.2436 2.3967 1.7646 H 1 UNK 0.0598 65 H14 4.5387 4.2711 1.5404 H 1 UNK 0.0318 66 H15 7.4441 4.9102 0.9772 H 1 UNK 0.0233 67 H16 6.7698 4.5978 2.5586 H 1 UNK 0.0233 68 H17 6.2842 6.0200 1.6672 H 1 UNK 0.0233 69 H18 6.0072 4.7049 -1.0649 H 1 UNK 0.0233 70 H19 4.8480 5.8071 -0.3617 H 1 UNK 0.0233 71 H20 4.3318 4.2321 -0.9150 H 1 UNK 0.0233 72 H21 0.4184 3.0783 0.3753 H 1 UNK 0.0620 73 H22 2.8957 4.4011 -2.7591 H 1 UNK 0.0620 74 H23 1.5588 -5.7219 -1.1268 H 1 UNK 0.0620 75 H24 0.2277 -2.0857 0.5120 H 1 UNK 0.0620 76 H25 0.3743 5.3289 1.2904 H 1 UNK 0.0618 77 H26 2.7690 6.6705 -1.8982 H 1 UNK 0.0618 78 H27 0.0417 -6.9337 0.3301 H 1 UNK 0.0618 79 H28 -1.2752 -3.2971 1.9834 H 1 UNK 0.0618 80 H29 1.5624 7.1216 0.1616 H 1 UNK 0.0618 81 H30 -1.3633 -5.7243 1.9011 H 1 UNK 0.0618 82 H31 10.5521 3.3841 0.0459 H 1 UNK 0.0530 83 H32 10.9205 2.7126 -1.5437 H 1 UNK 0.0530 84 H33 7.4262 2.2214 -2.2724 H 1 UNK 0.0429 85 H34 8.8903 1.3541 -2.6694 H 1 UNK 0.0429 86 H35 8.8135 3.0857 -2.8900 H 1 UNK 0.0429 87 H36 7.2475 -3.7047 1.2031 H 1 UNK 0.0755 88 H37 7.0145 -2.1333 1.8975 H 1 UNK 0.0755 89 H38 9.2007 0.5817 1.0970 H 1 UNK 0.0712 90 H39 13.8159 -1.9295 0.8125 H 1 UNK 0.0364 91 H40 14.6001 0.1391 -1.2409 H 1 UNK 0.0236 92 H41 13.8550 -1.4027 -1.5885 H 1 UNK 0.0236 93 H42 15.4655 -1.3431 -0.9134 H 1 UNK 0.0236 94 H43 14.9296 0.8637 1.1570 H 1 UNK 0.0236 95 H44 15.8052 -0.6162 1.4678 H 1 UNK 0.0236 96 H45 14.4302 -0.1901 2.4583 H 1 UNK 0.0236 97 H46 9.4752 -3.6116 -0.1072 H 1 UNK 0.0839 98 H47 9.4075 -0.1233 -2.4727 H 1 UNK 0.0907 @BOND 1 44 1 ar 2 1 45 ar 3 43 2 ar 4 2 50 ar 5 22 4 2 6 5 29 1 7 41 5 1 8 29 6 2 9 32 7 2 10 8 22 am 11 29 9 am 12 10 32 am 13 32 11 am 14 11 39 1 15 11 40 1 16 42 12 ar 17 12 44 ar 18 13 49 ar 19 50 13 ar 20 14 8 1 21 15 14 1 22 14 18 1 23 16 3 1 24 16 15 1 25 17 16 1 26 9 17 1 27 17 19 1 28 18 23 1 29 19 24 1 30 20 10 1 31 20 21 1 32 22 20 1 33 21 25 1 34 21 26 1 35 23 27 ar 36 23 28 ar 37 24 30 ar 38 24 31 ar 39 27 33 ar 40 28 34 ar 41 30 35 ar 42 31 36 ar 43 33 37 ar 44 34 37 ar 45 35 38 ar 46 36 38 ar 47 39 42 1 48 41 43 1 49 42 45 ar 50 43 49 ar 51 44 46 1 52 46 47 1 53 46 48 1 54 3 51 1 55 8 52 1 56 9 53 1 57 10 54 1 58 14 55 1 59 15 56 1 60 15 57 1 61 16 58 1 62 17 59 1 63 18 60 1 64 18 61 1 65 19 62 1 66 19 63 1 67 20 64 1 68 21 65 1 69 25 66 1 70 25 67 1 71 25 68 1 72 26 69 1 73 26 70 1 74 26 71 1 75 27 72 1 76 28 73 1 77 30 74 1 78 31 75 1 79 33 76 1 80 34 77 1 81 35 78 1 82 36 79 1 83 37 80 1 84 38 81 1 85 39 82 1 86 39 83 1 87 40 84 1 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2.8327 1.9798 -0.3357 C.ar 1 UNK 0.1172 19 C16 2.3774 2.5706 0.8358 C.ar 1 UNK -0.0199 20 C17 -4.5491 0.6069 -0.3827 C.2 1 UNK -0.0465 21 C18 -5.0037 1.7909 -0.8088 C.2 1 UNK -0.0977 22 H 4.2087 2.1104 -1.7835 H 1 UNK 0.2921 23 H1 -2.7613 -1.1908 -0.2843 H 1 UNK 0.2040 24 H2 -0.9676 -2.5155 -0.0737 H 1 UNK 0.0364 25 H3 -1.9126 -1.2124 1.8500 H 1 UNK 0.0857 26 H4 -1.1321 -1.2978 -2.2560 H 1 UNK 0.0325 27 H5 -0.1902 0.1911 -2.4607 H 1 UNK 0.0325 28 H6 1.8862 -1.4517 -2.1929 H 1 UNK 0.0274 29 H7 0.6825 -2.7239 -1.9143 H 1 UNK 0.0274 30 H8 -0.0346 -3.0054 2.0459 H 1 UNK 0.0270 31 H9 1.1419 -1.7104 1.8474 H 1 UNK 0.0270 32 H10 -0.2382 0.0144 2.6967 H 1 UNK 0.0368 33 H11 -1.2592 1.2072 1.8370 H 1 UNK 0.0368 34 H12 -1.4129 1.3121 -0.8016 H 1 UNK 0.0815 35 H13 -2.5959 0.4955 -1.8262 H 1 UNK 0.0815 36 H14 2.9135 -1.9696 -0.0665 H 1 UNK 0.0266 37 H15 2.8036 -3.4242 -1.0536 H 1 UNK 0.0266 38 H16 0.9127 -4.1937 0.1834 H 1 UNK 0.0265 39 H17 2.1995 -3.7776 1.3151 H 1 UNK 0.0265 40 H18 -3.1231 1.4120 0.9443 H 1 UNK 0.0861 41 H19 -3.8612 -0.0703 1.4929 H 1 UNK 0.0861 42 H20 2.5352 0.4236 -1.7205 H 1 UNK 0.0657 43 H21 0.9340 2.4784 2.3618 H 1 UNK 0.0622 44 H22 2.8554 3.4021 1.2169 H 1 UNK 0.0654 45 H23 -4.9663 -0.2469 -0.7853 H 1 UNK 0.0619 46 H24 -4.6076 2.6637 -0.4263 H 1 UNK 0.0534 47 H25 -5.7504 1.8313 -1.5200 H 1 UNK 0.0534 @BOND 1 1 18 1 2 2 5 1 3 2 11 1 4 2 15 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 9 1 9 4 5 1 10 4 8 1 11 5 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 9 14 ar 16 9 16 ar 17 10 14 1 18 12 13 1 19 14 17 ar 20 15 20 1 21 16 18 ar 22 17 19 ar 23 18 19 ar 24 20 21 2 25 1 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 17 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 21 47 1 @MOLECULE FDBD00378 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9371 -1.0475 0.6259 S.2 1 UNK -0.0283 2 O -3.2229 1.2594 -0.4866 O.3 1 UNK -0.4253 3 O1 -0.7480 0.9482 -1.3611 O.2 1 UNK -0.2697 4 O2 -2.9022 1.5719 1.8109 O.2 1 UNK -0.2507 5 O3 6.3318 0.6738 -0.0929 O.2 1 UNK -0.3957 6 O4 5.8120 -1.1006 1.0985 O.2 1 UNK -0.1294 7 N 0.4478 -0.6079 -0.0666 N.am 1 UNK -0.2605 8 N1 2.1449 0.8942 -0.8857 N.ar 1 UNK -0.2306 9 N2 5.4710 -0.1360 0.3558 N.4 1 UNK 0.0144 10 C -1.9465 -0.7673 -0.3520 C.ar 1 UNK 0.0793 11 C1 -3.1626 -0.0874 -0.2869 C.ar 1 UNK 0.1437 12 C2 -0.7071 -0.0570 -0.6353 C.2 1 UNK 0.2532 13 C3 -1.9063 -2.1462 -0.1448 C.ar 1 UNK -0.0461 14 C4 -4.3386 -0.7862 -0.0141 C.ar 1 UNK -0.0185 15 C5 -3.0823 -2.8451 0.1278 C.ar 1 UNK -0.0608 16 C6 1.7582 -0.1395 -0.2041 C.ar 1 UNK 0.1667 17 C7 -4.2984 -2.1651 0.1931 C.ar 1 UNK -0.0582 18 C8 4.1220 0.0380 0.0267 C.ar 1 UNK 0.1799 19 C9 3.5157 1.0001 -0.7535 C.ar 1 UNK 0.0672 20 C10 -3.0725 2.0188 0.6844 C.2 1 UNK 0.3092 21 C11 -3.1534 3.4811 0.3604 C.3 1 UNK 0.0336 22 H 7.2367 0.5632 0.1235 H 1 UNK 0.3292 23 H1 0.3240 -1.4108 0.4895 H 1 UNK 0.1571 24 H2 -1.0065 -2.6492 -0.1932 H 1 UNK 0.0626 25 H3 -5.2384 -0.2831 0.0344 H 1 UNK 0.0654 26 H4 -3.0526 -3.8652 0.2812 H 1 UNK 0.0618 27 H5 -5.1685 -2.6821 0.3947 H 1 UNK 0.0619 28 H6 4.0533 1.7531 -1.2106 H 1 UNK 0.0859 29 H7 -3.3054 3.6055 -0.6914 H 1 UNK 0.0342 30 H8 -2.2415 3.9612 0.6482 H 1 UNK 0.0342 31 H9 -3.9710 3.9198 0.8933 H 1 UNK 0.0342 @BOND 1 1 16 ar 2 1 18 ar 3 2 11 1 4 2 20 1 5 3 12 2 6 4 20 2 7 5 9 1 8 6 9 2 9 7 12 am 10 7 16 1 11 8 16 ar 12 8 19 ar 13 9 18 1 14 10 11 ar 15 10 12 1 16 10 13 ar 17 11 14 ar 18 13 15 ar 19 14 17 ar 20 15 17 ar 21 18 19 ar 22 20 21 1 23 5 22 1 24 7 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 17 27 1 29 19 28 1 30 21 29 1 31 21 30 1 32 21 31 1 @MOLECULE FDBD00379 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6947 3.1524 0.1221 S.3 1 UNK -0.0857 2 F 4.8583 1.7724 -0.3395 F 1 UNK -0.1659 3 F1 4.2971 0.2439 1.0932 F 1 UNK -0.1659 4 F2 4.0550 -0.1244 -1.0361 F 1 UNK -0.1659 5 N -0.9856 0.1578 0.5636 N.pl3 1 UNK -0.2981 6 N1 0.0991 -4.5701 -0.3902 N.4 1 UNK 0.2309 7 C -0.6950 -1.1406 1.1854 C.3 1 UNK 0.0221 8 C1 -0.4407 -2.2057 0.1194 C.3 1 UNK 0.0036 9 C2 0.1115 1.0179 0.3048 C.ar 1 UNK 0.0484 10 C3 -2.3324 0.4252 0.2100 C.ar 1 UNK 0.0479 11 C4 -0.1823 -3.6111 0.6711 C.3 1 UNK -0.0309 12 C5 -0.0841 2.3925 0.0651 C.ar 1 UNK 0.0341 13 C6 -2.7703 1.7411 -0.0389 C.ar 1 UNK 0.0341 14 C7 1.4381 0.5386 0.2391 C.ar 1 UNK -0.0276 15 C8 -3.2841 -0.6066 0.0560 C.ar 1 UNK -0.0393 16 C9 2.5184 1.3841 -0.0279 C.ar 1 UNK 0.0566 17 C10 1.0068 3.2396 -0.1984 C.ar 1 UNK -0.0457 18 C11 -4.1055 1.9999 -0.3965 C.ar 1 UNK -0.0462 19 C12 2.3029 2.7367 -0.2436 C.ar 1 UNK -0.0490 20 C13 -4.6086 -0.3442 -0.3045 C.ar 1 UNK -0.0599 21 C14 0.4039 -5.8870 0.1723 C.3 1 UNK -0.0433 22 C15 1.2091 -4.1054 -1.2241 C.3 1 UNK -0.0433 23 C16 -5.0206 0.9607 -0.5276 C.ar 1 UNK -0.0606 24 C17 3.9036 0.8323 -0.0748 C.3 1 UNK 0.4175 25 H -0.7332 -4.6516 -0.9742 H 1 UNK 0.2028 26 H1 -1.5295 -1.4370 1.7859 H 1 UNK 0.0470 27 H2 0.1821 -1.0434 1.7905 H 1 UNK 0.0470 28 H3 0.4141 -1.9089 -0.4516 H 1 UNK 0.0332 29 H4 -1.3346 -2.2691 -0.4653 H 1 UNK 0.0332 30 H5 0.6567 -3.5733 1.3341 H 1 UNK 0.0815 31 H6 -1.0651 -3.9333 1.1827 H 1 UNK 0.0815 32 H7 1.6153 -0.4664 0.3929 H 1 UNK 0.0642 33 H8 -2.9928 -1.5839 0.2144 H 1 UNK 0.0636 34 H9 0.8440 4.2458 -0.3601 H 1 UNK 0.0629 35 H10 -4.4098 2.9718 -0.5635 H 1 UNK 0.0629 36 H11 3.0981 3.3656 -0.4362 H 1 UNK 0.0623 37 H12 -5.2799 -1.1216 -0.4046 H 1 UNK 0.0618 38 H13 1.2759 -5.8185 0.7886 H 1 UNK 0.0777 39 H14 0.5821 -6.5815 -0.6219 H 1 UNK 0.0777 40 H15 -0.4236 -6.2234 0.7614 H 1 UNK 0.0777 41 H16 2.0913 -4.0145 -0.6254 H 1 UNK 0.0777 42 H17 0.9642 -3.1528 -1.6454 H 1 UNK 0.0777 43 H18 1.3831 -4.8093 -2.0110 H 1 UNK 0.0777 44 H19 -5.9990 1.1594 -0.7890 H 1 UNK 0.0618 @BOND 1 1 12 1 2 1 13 1 3 2 24 1 4 3 24 1 5 4 24 1 6 5 7 1 7 5 9 1 8 5 10 1 9 6 11 1 10 6 21 1 11 6 22 1 12 7 8 1 13 8 11 1 14 9 12 ar 15 9 14 ar 16 10 13 ar 17 10 15 ar 18 12 17 ar 19 13 18 ar 20 14 16 ar 21 15 20 ar 22 16 19 ar 23 16 24 1 24 17 19 ar 25 18 23 ar 26 20 23 ar 27 6 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 11 30 1 33 11 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 @MOLECULE FDBD00380 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 I -0.5390 -2.4896 2.6240 I 1 UNK -0.0400 2 I1 -0.0767 -0.7957 -3.2211 I 1 UNK -0.0400 3 I2 -6.5231 -0.3038 -0.4122 I 1 UNK -0.0399 4 I3 -1.8339 3.3302 1.0217 I 1 UNK -0.0399 5 O -1.3555 -1.8355 -0.4377 O.3 1 UNK -0.4539 6 O1 2.7093 2.0459 -0.1136 O.co2 1 UNK -0.5442 7 O2 4.6802 2.0371 -1.2367 O.co2 1 UNK -0.5442 8 O3 -4.8616 2.3228 0.4860 O.3 1 UNK -0.5047 9 N 5.8770 0.8096 0.9068 N.4 1 UNK 0.2251 10 C 4.1512 -0.8186 0.2931 C.3 1 UNK 0.0209 11 C1 4.4380 0.6255 0.7335 C.3 1 UNK 0.0200 12 C2 2.6775 -1.0912 0.0974 C.ar 1 UNK -0.0395 13 C3 2.1085 -0.8780 -1.1471 C.ar 1 UNK -0.0416 14 C4 1.9251 -1.5481 1.1668 C.ar 1 UNK -0.0416 15 C5 -0.0238 -1.5891 -0.2607 C.ar 1 UNK 0.1545 16 C6 0.5647 -1.7987 0.9866 C.ar 1 UNK 0.0569 17 C7 0.7482 -1.1288 -1.3275 C.ar 1 UNK 0.0569 18 C8 3.9914 1.6397 -0.3055 C.2 1 UNK 0.0897 19 C9 -2.2342 -0.7935 -0.2061 C.ar 1 UNK 0.1307 20 C10 -1.7360 0.4361 0.1889 C.ar 1 UNK -0.0026 21 C11 -3.5919 -1.0040 -0.3750 C.ar 1 UNK -0.0026 22 C12 -4.4787 0.0472 -0.1413 C.ar 1 UNK 0.0592 23 C13 -2.6226 1.4874 0.4224 C.ar 1 UNK 0.0592 24 C14 -3.9940 1.2929 0.2573 C.ar 1 UNK 0.1432 25 H -5.7829 2.1927 0.3752 H 1 UNK 0.2922 26 H1 6.2237 0.1460 1.5996 H 1 UNK 0.2001 27 H2 6.0622 1.7609 1.2247 H 1 UNK 0.2001 28 H3 6.3497 0.6504 0.0171 H 1 UNK 0.2001 29 H4 4.5253 -1.4848 1.0422 H 1 UNK 0.0372 30 H5 4.6339 -0.9690 -0.6499 H 1 UNK 0.0372 31 H6 3.8988 0.7817 1.6444 H 1 UNK 0.0918 32 H7 2.6847 -0.5372 -1.9326 H 1 UNK 0.0632 33 H8 2.3662 -1.7015 2.0871 H 1 UNK 0.0632 34 H9 -0.7203 0.5735 0.3093 H 1 UNK 0.0666 35 H10 -3.9440 -1.9280 -0.6704 H 1 UNK 0.0666 @BOND 1 1 16 1 2 2 17 1 3 3 22 1 4 4 23 1 5 5 15 1 6 5 19 1 7 6 18 ar 8 7 18 ar 9 8 24 1 10 9 11 1 11 10 11 1 12 10 12 1 13 11 18 1 14 12 13 ar 15 12 14 ar 16 13 17 ar 17 14 16 ar 18 15 16 ar 19 15 17 ar 20 19 20 ar 21 19 21 ar 22 20 23 ar 23 21 22 ar 24 22 24 ar 25 23 24 ar 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 14 33 1 35 20 34 1 36 21 35 1 @MOLECULE FDBD00381 123 130 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0161 0.9496 2.4061 C.3 1 UNK -0.0448 2 C1 -1.2522 0.1006 2.0461 C.3 1 UNK -0.0260 3 C2 0.1602 -1.1676 0.3356 C.3 1 UNK -0.0232 4 C3 2.4041 -1.9021 1.2171 C.3 1 UNK -0.0493 5 C4 3.1877 -1.0610 0.1890 C.3 1 UNK -0.0470 6 C5 2.4576 2.4421 1.6866 C.3 1 UNK -0.0488 7 C6 3.6216 1.3201 -1.6244 C.3 1 UNK -0.0226 8 C7 -1.1596 -0.4039 0.5889 C.3 1 UNK 0.0620 9 C8 1.0703 -1.2175 1.5826 C.3 1 UNK -0.0330 10 C9 1.3178 0.2146 2.1289 C.3 1 UNK -0.0259 11 C10 2.0802 0.1191 3.4677 C.3 1 UNK -0.0590 12 C11 2.1409 1.0467 1.1094 C.3 1 UNK -0.0299 13 C12 4.3063 1.1657 -0.2508 C.3 1 UNK 0.0751 14 O 5.5619 0.5042 -0.4411 O.3 1 UNK -0.3877 15 C13 3.1943 3.2802 0.6241 C.3 1 UNK -0.0442 16 C14 4.5305 2.6267 0.1971 C.3 1 UNK 0.0036 17 C15 5.5490 2.7394 1.3502 C.3 1 UNK -0.0564 18 C16 6.8881 1.9998 -2.3538 C.3 1 UNK 0.1147 19 C17 7.4894 3.7626 -0.8736 C.2 1 UNK 0.0252 20 C18 6.4689 3.0815 -1.3932 C.2 1 UNK -0.0222 21 O1 8.3234 2.0960 -2.3499 O.3 1 UNK -0.4571 22 C19 8.6183 3.0898 -1.5155 C.2 1 UNK 0.3323 23 O2 9.7722 3.4206 -1.2980 O.2 1 UNK -0.2456 24 C20 5.0065 3.3117 -1.1043 C.3 1 UNK -0.0081 25 C21 3.4756 0.3419 0.7636 C.3 1 UNK -0.0083 26 C22 4.1178 2.6700 -2.1935 C.3 1 UNK -0.0432 27 O3 -2.2502 -1.2788 0.2696 O.3 1 UNK -0.3480 28 C23 -3.4923 -0.5663 0.1970 C.3 1 UNK 0.1624 29 O4 -3.8903 -0.0881 1.4900 O.3 1 UNK -0.3456 30 C24 -4.5648 -1.5254 -0.3585 C.3 1 UNK 0.0270 31 C25 -5.0889 0.6925 1.3994 C.3 1 UNK 0.0875 32 C26 -5.4043 1.2774 2.7888 C.3 1 UNK -0.0361 33 C27 -5.9210 -0.7995 -0.4412 C.3 1 UNK 0.0884 34 O5 -5.8637 0.2311 -1.4319 O.3 1 UNK -0.3890 35 C28 -6.2625 -0.1952 0.9366 C.3 1 UNK 0.1134 36 O6 -7.4697 0.5776 0.8913 O.3 1 UNK -0.3429 37 C29 -8.6136 -0.2724 0.7452 C.3 1 UNK 0.1626 38 C30 -9.8905 0.5626 0.9657 C.3 1 UNK 0.0270 39 O7 -8.6521 -0.8776 -0.5545 O.3 1 UNK -0.3456 40 C31 -9.7256 -1.8235 -0.6399 C.3 1 UNK 0.0875 41 C32 -9.6703 -2.5187 -2.0130 C.3 1 UNK -0.0361 42 C33 -11.1190 -0.3616 0.8707 C.3 1 UNK 0.0884 43 O8 -11.1090 -1.2920 1.9577 O.3 1 UNK -0.3890 44 C34 -11.0873 -1.1165 -0.4751 C.3 1 UNK 0.1134 45 O9 -12.1403 -2.0872 -0.5342 O.3 1 UNK -0.3429 46 C35 -13.4188 -1.4448 -0.4859 C.3 1 UNK 0.1636 47 C36 -14.5192 -2.5228 -0.4553 C.3 1 UNK 0.0381 48 O10 -13.5919 -0.6015 -1.6327 O.3 1 UNK -0.3456 49 C37 -14.8276 0.1197 -1.5455 C.3 1 UNK 0.0882 50 C38 -14.9334 1.0729 -2.7507 C.3 1 UNK -0.0360 51 C39 -16.0260 -0.8530 -1.5467 C.3 1 UNK 0.1180 52 O11 -17.2451 -0.1096 -1.4649 O.3 1 UNK -0.3856 53 C40 -15.8939 -1.8353 -0.3619 C.3 1 UNK 0.1358 54 O12 -16.9109 -2.8472 -0.4175 O.3 1 UNK -0.4587 55 C41 -18.0722 -2.4461 0.1124 C.2 1 UNK 0.3043 56 C42 -19.1876 -3.4448 0.0108 C.3 1 UNK 0.0332 57 O13 -18.2458 -1.3643 0.6521 O.2 1 UNK -0.2512 58 H -0.0613 1.1952 3.4465 H 1 UNK 0.0271 59 H1 -0.0358 1.8246 1.7905 H 1 UNK 0.0271 60 H2 -2.1332 0.6978 2.1562 H 1 UNK 0.0290 61 H3 -1.2934 -0.7441 2.7016 H 1 UNK 0.0290 62 H4 -0.0751 -2.1697 0.0435 H 1 UNK 0.0293 63 H5 0.6928 -0.6457 -0.4318 H 1 UNK 0.0293 64 H6 2.9950 -2.0141 2.1021 H 1 UNK 0.0268 65 H7 2.1921 -2.8588 0.7873 H 1 UNK 0.0268 66 H8 2.6085 -0.9654 -0.7056 H 1 UNK 0.0269 67 H9 4.1151 -1.5481 -0.0291 H 1 UNK 0.0269 68 H10 3.0779 2.3380 2.5522 H 1 UNK 0.0268 69 H11 1.5459 2.9316 1.9589 H 1 UNK 0.0268 70 H12 3.9022 0.5167 -2.2730 H 1 UNK 0.0293 71 H13 2.5554 1.2975 -1.5376 H 1 UNK 0.0293 72 H14 -1.1970 0.4655 -0.0337 H 1 UNK 0.0597 73 H15 0.5880 -1.7847 2.3511 H 1 UNK 0.0307 74 H16 1.5066 -0.4556 4.1646 H 1 UNK 0.0235 75 H17 2.2369 1.1022 3.8598 H 1 UNK 0.0235 76 H18 3.0256 -0.3555 3.3067 H 1 UNK 0.0235 77 H19 1.5509 1.1421 0.2219 H 1 UNK 0.0310 78 H20 6.0987 1.0055 -1.0747 H 1 UNK 0.2102 79 H21 3.3973 4.2499 1.0283 H 1 UNK 0.0272 80 H22 2.5665 3.3457 -0.2399 H 1 UNK 0.0272 81 H23 5.1613 2.2476 2.2178 H 1 UNK 0.0236 82 H24 5.7228 3.7714 1.5730 H 1 UNK 0.0236 83 H25 6.4693 2.2774 1.0596 H 1 UNK 0.0236 84 H26 6.4939 2.1812 -3.3319 H 1 UNK 0.0746 85 H27 6.5315 1.0300 -2.0758 H 1 UNK 0.0746 86 H28 7.4846 4.5476 -0.2037 H 1 UNK 0.0689 87 H29 4.9154 4.3763 -1.0469 H 1 UNK 0.0353 88 H30 4.0484 0.2546 1.6631 H 1 UNK 0.0331 89 H31 3.2857 3.3061 -2.4124 H 1 UNK 0.0272 90 H32 4.6652 2.5268 -3.1016 H 1 UNK 0.0272 91 H33 -3.3771 0.2835 -0.4429 H 1 UNK 0.0910 92 H34 -4.6540 -2.3722 0.2894 H 1 UNK 0.0340 93 H35 -4.2769 -1.8490 -1.3369 H 1 UNK 0.0340 94 H36 -4.9511 1.4817 0.6901 H 1 UNK 0.0621 95 H37 -5.5400 0.4799 3.4891 H 1 UNK 0.0255 96 H38 -6.2994 1.8612 2.7352 H 1 UNK 0.0255 97 H39 -4.5926 1.8975 3.1074 H 1 UNK 0.0255 98 H40 -6.6828 -1.4979 -0.7183 H 1 UNK 0.0622 99 H41 -5.1760 0.8719 -1.1925 H 1 UNK 0.2099 100 H42 -6.4181 -0.9961 1.6289 H 1 UNK 0.0649 101 H43 -8.5513 -1.0557 1.4715 H 1 UNK 0.0910 102 H44 -9.9553 1.3231 0.2159 H 1 UNK 0.0340 103 H45 -9.8587 1.0222 1.9315 H 1 UNK 0.0340 104 H46 -9.6201 -2.5441 0.1440 H 1 UNK 0.0621 105 H47 -9.7768 -1.7879 -2.7873 H 1 UNK 0.0255 106 H48 -10.4648 -3.2319 -2.0839 H 1 UNK 0.0255 107 H49 -8.7309 -3.0193 -2.1218 H 1 UNK 0.0255 108 H50 -12.0135 0.2231 0.9256 H 1 UNK 0.0622 109 H51 -10.3014 -1.8277 1.9173 H 1 UNK 0.2099 110 H52 -11.2264 -0.4100 -1.2665 H 1 UNK 0.0649 111 H53 -13.4816 -0.8390 0.3938 H 1 UNK 0.0911 112 H54 -14.3768 -3.1565 0.3950 H 1 UNK 0.0351 113 H55 -14.4708 -3.1134 -1.3462 H 1 UNK 0.0351 114 H56 -14.8459 0.6765 -0.6320 H 1 UNK 0.0621 115 H57 -14.9140 0.5050 -3.6574 H 1 UNK 0.0255 116 H58 -14.1091 1.7550 -2.7394 H 1 UNK 0.0255 117 H59 -15.8506 1.6209 -2.6926 H 1 UNK 0.0255 118 H60 -16.0365 -1.4188 -2.4548 H 1 UNK 0.0656 119 H61 -17.2525 0.4103 -0.6460 H 1 UNK 0.2100 120 H62 -15.9983 -1.2909 0.5533 H 1 UNK 0.0762 121 H63 -18.8366 -4.3216 -0.4920 H 1 UNK 0.0342 122 H64 -19.9992 -3.0182 -0.5408 H 1 UNK 0.0342 123 H65 -19.5224 -3.7067 0.9927 H 1 UNK 0.0342 @BOND 1 1 2 1 2 10 1 1 3 2 8 1 4 9 3 1 5 5 4 1 6 25 5 1 7 6 12 1 8 7 26 1 9 3 8 1 10 8 27 1 11 9 4 1 12 10 9 1 13 10 11 1 14 12 10 1 15 12 25 1 16 13 7 1 17 13 14 1 18 15 6 1 19 16 15 1 20 16 13 1 21 16 17 1 22 20 18 1 23 18 21 1 24 20 19 2 25 22 21 1 26 19 22 1 27 22 23 2 28 24 16 1 29 24 20 1 30 24 26 1 31 25 13 1 32 27 28 1 33 28 29 1 34 28 30 1 35 29 31 1 36 31 32 1 37 31 35 1 38 30 33 1 39 33 34 1 40 35 33 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 42 1 45 37 39 1 46 39 40 1 47 40 41 1 48 42 43 1 49 42 44 1 50 44 40 1 51 44 45 1 52 45 46 1 53 46 48 1 54 46 47 1 55 48 49 1 56 49 50 1 57 49 51 1 58 51 52 1 59 51 53 1 60 53 47 1 61 53 54 1 62 54 55 1 63 55 56 1 64 55 57 2 65 1 58 1 66 1 59 1 67 2 60 1 68 2 61 1 69 3 62 1 70 3 63 1 71 4 64 1 72 4 65 1 73 5 66 1 74 5 67 1 75 6 68 1 76 6 69 1 77 7 70 1 78 7 71 1 79 8 72 1 80 9 73 1 81 11 74 1 82 11 75 1 83 11 76 1 84 12 77 1 85 14 78 1 86 15 79 1 87 15 80 1 88 17 81 1 89 17 82 1 90 17 83 1 91 18 84 1 92 18 85 1 93 19 86 1 94 24 87 1 95 25 88 1 96 26 89 1 97 26 90 1 98 28 91 1 99 30 92 1 100 30 93 1 101 31 94 1 102 32 95 1 103 32 96 1 104 32 97 1 105 33 98 1 106 34 99 1 107 35 100 1 108 37 101 1 109 38 102 1 110 38 103 1 111 40 104 1 112 41 105 1 113 41 106 1 114 41 107 1 115 42 108 1 116 43 109 1 117 44 110 1 118 46 111 1 119 47 112 1 120 47 113 1 121 49 114 1 122 50 115 1 123 50 116 1 124 50 117 1 125 51 118 1 126 52 119 1 127 53 120 1 128 56 121 1 129 56 122 1 130 56 123 1 @MOLECULE FDBD00382 177 186 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2570 1.7227 0.5411 C.ar 1 UNK 0.2079 2 C1 0.8846 0.9720 0.8365 C.ar 1 UNK 0.1740 3 C2 -1.4330 1.0871 0.1349 C.ar 1 UNK 0.1740 4 C3 -0.3030 -1.0581 0.2439 C.ar 1 UNK -0.0112 5 C4 -1.4422 -0.3013 -0.0327 C.ar 1 UNK -0.0100 6 C5 0.8452 -0.4200 0.7192 C.ar 1 UNK -0.0100 7 O 2.0523 1.6180 1.2443 O.3 1 UNK -0.4508 8 O1 -2.5821 1.8452 -0.1058 O.3 1 UNK -0.4508 9 C6 -6.9229 -1.6688 -1.2312 C.3 1 UNK 0.1070 10 C7 6.9853 -1.0289 0.0595 C.3 1 UNK 0.1070 11 C8 -5.8480 -0.6389 -0.8984 C.ar 1 UNK -0.0153 12 C9 5.6624 -0.3273 0.3600 C.ar 1 UNK -0.0153 13 C10 -3.7191 1.0792 -0.3511 C.ar 1 UNK 0.1469 14 C11 3.2433 0.9580 0.9399 C.ar 1 UNK 0.1469 15 C12 -4.3239 0.3652 0.6881 C.ar 1 UNK 0.0835 16 C13 3.5968 0.6951 -0.3888 C.ar 1 UNK 0.0835 17 C14 4.8101 0.0643 -0.6758 C.ar 1 UNK -0.0341 18 C15 5.3015 -0.0806 1.6865 C.ar 1 UNK -0.0525 19 C16 -5.2953 0.1345 -1.9221 C.ar 1 UNK -0.0525 20 C17 -4.2453 1.0126 -1.6434 C.ar 1 UNK -0.0175 21 C18 4.0961 0.5640 1.9740 C.ar 1 UNK -0.0175 22 Cl 2.5378 1.1517 -1.7064 Cl 1 UNK -0.0797 23 O2 -8.2160 -1.0937 -1.0270 O.3 1 UNK -0.3848 24 Cl1 -3.7254 0.5028 2.3272 Cl 1 UNK -0.0797 25 O3 7.8440 -0.1550 -0.6778 O.3 1 UNK -0.3848 26 C19 0.6727 5.2223 -0.2295 C.3 1 UNK 0.1518 27 C20 0.6404 3.6816 -0.3503 C.3 1 UNK 0.2315 28 C21 -0.1745 5.8902 -1.3362 C.3 1 UNK 0.1155 29 O4 0.2325 3.2916 -1.6712 O.3 1 UNK -0.3313 30 C22 2.0465 8.9546 1.3151 C.3 1 UNK 0.0172 31 C23 -1.4716 5.0908 -1.5744 C.3 1 UNK 0.1120 32 C24 0.4038 7.0505 1.2309 C.3 1 UNK 0.1658 33 C25 -1.1490 3.6141 -1.8907 C.3 1 UNK 0.1140 34 C26 1.8983 7.4299 1.1543 C.3 1 UNK 0.0464 35 O5 -0.1427 7.4495 2.4943 O.3 1 UNK -0.3454 36 C27 1.3495 9.3840 2.6226 C.3 1 UNK 0.1260 37 O6 0.2431 5.6365 1.0740 O.3 1 UNK -0.3390 38 C28 -0.1083 8.8765 2.6328 C.3 1 UNK 0.0902 39 N 3.4740 9.2984 1.3842 N.4 1 UNK 0.2248 40 O7 0.5818 5.9544 -2.5481 O.3 1 UNK -0.3863 41 O8 -2.2883 5.1464 -0.4019 O.3 1 UNK -0.3865 42 O9 1.3811 10.8084 2.7549 O.3 1 UNK -0.3833 43 C29 1.4097 9.6646 0.1034 C.3 1 UNK -0.0162 44 C30 -0.7812 9.2663 3.9621 C.3 1 UNK -0.0359 45 O10 -0.2253 3.1095 0.6409 O.3 1 UNK -0.4534 46 C31 -1.5430 3.2767 -3.3395 C.3 1 UNK 0.0731 47 O11 -2.9684 3.2662 -3.4525 O.3 1 UNK -0.3924 48 C32 -5.4090 -0.4703 0.4170 C.ar 1 UNK -0.0341 49 C33 6.7763 -2.3496 -0.7135 C.3 1 UNK 0.1297 50 N1 0.9236 -3.1719 0.4422 N.am 1 UNK -0.2988 51 C34 5.7029 -3.1789 -0.0674 C.2 1 UNK 0.2369 52 C35 -1.4630 -3.1813 0.7901 C.2 1 UNK 0.2387 53 N2 4.4427 -2.7910 -0.3393 N.am 1 UNK -0.3019 54 C36 -0.3287 -2.5697 0.0195 C.3 1 UNK 0.1252 55 C37 2.0480 -2.9019 -0.2505 C.2 1 UNK 0.2346 56 C38 3.3280 -3.4523 0.3117 C.3 1 UNK 0.1076 57 O12 5.9893 -4.1256 0.6482 O.2 1 UNK -0.2737 58 O13 -1.4656 -3.1274 2.0098 O.2 1 UNK -0.2734 59 O14 2.0657 -2.2333 -1.2723 O.2 1 UNK -0.2737 60 C39 3.3915 -3.0998 1.8110 C.3 1 UNK 0.0506 61 C40 3.1435 -4.3337 2.6276 C.2 1 UNK 0.2127 62 N3 1.9185 -4.8847 2.5546 N.am 1 UNK -0.3293 63 O15 4.0372 -4.7909 3.3207 O.2 1 UNK -0.2760 64 N4 8.0259 -3.0858 -0.7703 N.am 1 UNK -0.2970 65 C41 8.8879 -2.8313 -1.7738 C.2 1 UNK 0.2619 66 C42 10.1863 -3.5844 -1.7534 C.3 1 UNK 0.0549 67 O16 8.6714 -2.0345 -2.6725 O.2 1 UNK -0.2696 68 C43 10.9523 -3.2745 -0.4513 C.3 1 UNK 0.0013 69 N5 9.9210 -5.0274 -1.8487 N.4 1 UNK 0.2336 70 C44 11.2640 -1.7680 -0.3552 C.3 1 UNK -0.0412 71 C45 11.1513 -5.7400 -2.2237 C.3 1 UNK -0.0441 72 C46 11.9173 -1.4669 1.0060 C.3 1 UNK -0.0625 73 C47 12.2231 -1.3546 -1.4876 C.3 1 UNK -0.0625 74 C48 -6.7773 -2.9398 -0.3664 C.3 1 UNK 0.1297 75 N6 -2.4330 -3.7710 0.0649 N.am 1 UNK -0.2985 76 C49 -3.5295 -4.4136 0.7665 C.3 1 UNK 0.1250 77 O17 -8.2207 -3.9422 -1.9536 O.2 1 UNK -0.2736 78 N7 -5.4127 -3.4296 -0.3704 N.am 1 UNK -0.2998 79 C50 -4.7498 -3.5395 0.7972 C.2 1 UNK 0.2386 80 O18 -5.1065 -3.0236 1.8439 O.2 1 UNK -0.2734 81 C51 -9.7487 -6.0937 -0.9339 C.2 1 UNK 0.0664 82 O19 -10.3982 -5.5007 -0.0311 O.co2 1 UNK -0.5475 83 O20 -10.2436 -6.4557 -2.0340 O.co2 1 UNK -0.5475 84 C52 -8.2925 -6.3846 -0.6905 C.3 1 UNK 0.0886 85 N8 -7.6048 -5.2098 -0.1784 N.am 1 UNK -0.3017 86 C53 -7.6070 -4.0727 -0.9060 C.2 1 UNK 0.2370 87 C54 -5.6035 -7.4886 -0.0845 C.ar 1 UNK 0.0277 88 C55 -4.9733 -7.9570 -1.2405 C.ar 1 UNK 0.1247 89 C56 -3.9670 -5.7094 0.0851 C.ar 1 UNK -0.0176 90 C57 -5.0762 -6.3891 0.5942 C.ar 1 UNK -0.0450 91 C58 -3.8133 -7.3293 -1.7037 C.ar 1 UNK -0.0192 92 C59 -3.3030 -6.2115 -1.0373 C.ar 1 UNK -0.0529 93 O21 -5.4956 -9.0462 -1.9284 O.3 1 UNK -0.5062 94 C60 -8.0951 -7.6118 0.2062 C.ar 1 UNK -0.0070 95 C61 -9.2084 -8.2223 0.7920 C.ar 1 UNK -0.0141 96 C62 -7.7994 -9.9333 1.7545 C.ar 1 UNK 0.0219 97 C63 -6.8218 -8.1434 0.4449 C.ar 1 UNK 0.0326 98 C64 -9.0661 -9.3791 1.5611 C.ar 1 UNK 0.1207 99 O22 -10.1828 -9.9777 2.1318 O.3 1 UNK -0.5066 100 C65 -6.6786 -9.3117 1.1997 C.ar 1 UNK 0.1284 101 O23 -5.4165 -9.8587 1.4024 O.3 1 UNK -0.5060 102 H -2.2996 -0.7705 -0.3641 H 1 UNK 0.0659 103 H1 1.6699 -0.9803 0.9855 H 1 UNK 0.0659 104 H2 -6.8056 -1.9518 -2.2564 H 1 UNK 0.0667 105 H3 7.4430 -1.2748 0.9949 H 1 UNK 0.0667 106 H4 5.0778 -0.1131 -1.6566 H 1 UNK 0.0637 107 H5 5.9254 -0.3745 2.4542 H 1 UNK 0.0622 108 H6 -5.6624 0.0572 -2.8835 H 1 UNK 0.0622 109 H7 -3.8592 1.6108 -2.3905 H 1 UNK 0.0655 110 H8 3.8343 0.7500 2.9547 H 1 UNK 0.0655 111 H9 -8.3137 -0.8402 -0.0958 H 1 UNK 0.2103 112 H10 7.4282 0.0674 -1.5255 H 1 UNK 0.2103 113 H11 1.6846 5.5434 -0.3635 H 1 UNK 0.0687 114 H12 1.6286 3.3091 -0.1784 H 1 UNK 0.1084 115 H13 -0.4325 6.8805 -1.0236 H 1 UNK 0.0648 116 H14 -1.9890 5.5219 -2.4059 H 1 UNK 0.0647 117 H15 -0.1139 7.5562 0.4428 H 1 UNK 0.0912 118 H16 -1.7261 3.0197 -1.2135 H 1 UNK 0.0647 119 H17 2.4332 6.9344 1.9374 H 1 UNK 0.0373 120 H18 2.2958 7.1295 0.2074 H 1 UNK 0.0373 121 H19 1.8708 8.9537 3.4520 H 1 UNK 0.0679 122 H20 -0.6303 9.3226 1.8122 H 1 UNK 0.0622 123 H21 3.9344 9.0143 0.5195 H 1 UNK 0.2000 124 H22 3.9027 8.8138 2.1727 H 1 UNK 0.2000 125 H23 3.5755 10.3057 1.5083 H 1 UNK 0.2000 126 H24 0.8156 5.0566 -2.8313 H 1 UNK 0.2100 127 H25 -1.8096 4.7533 0.3445 H 1 UNK 0.2100 128 H26 0.9115 11.2129 2.0088 H 1 UNK 0.2102 129 H27 1.9055 9.3546 -0.7927 H 1 UNK 0.0288 130 H28 1.5091 10.7238 0.2179 H 1 UNK 0.0288 131 H29 0.3726 9.4080 0.0442 H 1 UNK 0.0288 132 H30 -0.2519 8.8154 4.7754 H 1 UNK 0.0255 133 H31 -1.7949 8.9237 3.9626 H 1 UNK 0.0255 134 H32 -0.7643 10.3305 4.0718 H 1 UNK 0.0255 135 H33 -1.1569 2.3133 -3.5996 H 1 UNK 0.0584 136 H34 -1.1368 4.0126 -4.0016 H 1 UNK 0.0584 137 H35 -3.3354 2.5988 -2.8519 H 1 UNK 0.2095 138 H36 -5.8865 -0.9630 1.1879 H 1 UNK 0.0637 139 H37 6.4612 -2.1214 -1.7103 H 1 UNK 0.0624 140 H38 0.9509 -3.7693 1.2242 H 1 UNK 0.1498 141 H39 4.2782 -2.0604 -0.9783 H 1 UNK 0.1495 142 H40 -0.4645 -2.7533 -1.0258 H 1 UNK 0.0646 143 H41 3.3705 -4.5108 0.1610 H 1 UNK 0.0599 144 H42 2.6451 -2.3671 2.0367 H 1 UNK 0.0381 145 H43 4.3594 -2.7076 2.0437 H 1 UNK 0.0381 146 H44 1.2295 -4.4787 1.9804 H 1 UNK 0.1449 147 H45 1.7109 -5.6940 3.0754 H 1 UNK 0.1449 148 H46 8.2402 -3.7606 -0.0862 H 1 UNK 0.1497 149 H47 10.7838 -3.2808 -2.5875 H 1 UNK 0.0949 150 H48 11.8696 -3.8253 -0.4425 H 1 UNK 0.0327 151 H49 10.3452 -3.5567 0.3834 H 1 UNK 0.0327 152 H50 9.2052 -5.1935 -2.5562 H 1 UNK 0.2018 153 H51 9.5980 -5.3694 -0.9437 H 1 UNK 0.2018 154 H52 10.3531 -1.2144 -0.4487 H 1 UNK 0.0298 155 H53 11.4942 -5.3845 -3.1729 H 1 UNK 0.0777 156 H54 10.9506 -6.7891 -2.2871 H 1 UNK 0.0777 157 H55 11.9044 -5.5650 -1.4840 H 1 UNK 0.0777 158 H56 12.8275 -2.0223 1.0954 H 1 UNK 0.0232 159 H57 11.2488 -1.7486 1.7926 H 1 UNK 0.0232 160 H58 12.1296 -0.4205 1.0761 H 1 UNK 0.0232 161 H59 13.1366 -1.9049 -1.4000 H 1 UNK 0.0232 162 H60 12.4294 -0.3071 -1.4157 H 1 UNK 0.0232 163 H61 11.7695 -1.5647 -2.4337 H 1 UNK 0.0232 164 H62 -7.0921 -2.6544 0.6156 H 1 UNK 0.0624 165 H63 -2.3991 -3.7663 -0.9190 H 1 UNK 0.1498 166 H64 -3.1570 -4.6052 1.7511 H 1 UNK 0.0646 167 H65 -4.9756 -3.6790 -1.2166 H 1 UNK 0.1496 168 H66 -7.8477 -6.6281 -1.6327 H 1 UNK 0.0611 169 H67 -7.1424 -5.2435 0.6901 H 1 UNK 0.1497 170 H68 -5.5083 -6.0762 1.4776 H 1 UNK 0.0628 171 H69 -3.3317 -7.6926 -2.5410 H 1 UNK 0.0654 172 H70 -2.4387 -5.7585 -1.3731 H 1 UNK 0.0622 173 H71 -6.2731 -9.4672 -1.6182 H 1 UNK 0.2922 174 H72 -10.1458 -7.8133 0.6544 H 1 UNK 0.0658 175 H73 -7.6917 -10.7992 2.3055 H 1 UNK 0.0691 176 H74 -11.0324 -9.6048 2.0013 H 1 UNK 0.2921 177 H75 -5.3209 -10.6416 1.9083 H 1 UNK 0.2922 @BOND 1 2 1 ar 2 3 1 ar 3 5 3 ar 4 4 5 ar 5 6 2 ar 6 4 6 ar 7 2 7 1 8 8 3 1 9 9 23 1 10 74 9 1 11 10 25 1 12 49 10 1 13 9 11 1 14 10 12 1 15 13 8 1 16 7 14 1 17 15 13 ar 18 14 16 ar 19 17 12 ar 20 16 17 ar 21 18 12 ar 22 11 19 ar 23 20 13 ar 24 19 20 ar 25 14 21 ar 26 21 18 ar 27 16 22 1 28 15 24 1 29 26 37 1 30 27 26 1 31 45 27 1 32 26 28 1 33 28 40 1 34 27 29 1 35 30 39 1 36 30 43 1 37 28 31 1 38 31 41 1 39 37 32 1 40 29 33 1 41 33 31 1 42 33 46 1 43 34 30 1 44 32 34 1 45 32 35 1 46 30 36 1 47 36 42 1 48 35 38 1 49 38 36 1 50 38 44 1 51 1 45 1 52 46 47 1 53 11 48 ar 54 48 15 ar 55 49 64 1 56 51 49 1 57 75 52 am 58 53 51 am 59 54 4 1 60 54 50 1 61 52 54 1 62 50 55 am 63 56 53 1 64 55 56 1 65 56 60 1 66 51 57 2 67 52 58 2 68 55 59 2 69 60 61 1 70 61 62 am 71 61 63 2 72 64 65 am 73 65 66 1 74 66 69 1 75 65 67 2 76 66 68 1 77 68 70 1 78 69 71 1 79 70 72 1 80 70 73 1 81 74 78 1 82 76 75 1 83 76 79 1 84 89 76 1 85 86 77 2 86 78 79 am 87 79 80 2 88 81 82 ar 89 81 83 ar 90 84 81 1 91 84 85 1 92 94 84 1 93 86 74 1 94 85 86 am 95 87 88 ar 96 90 89 ar 97 87 90 ar 98 88 91 ar 99 91 92 ar 100 89 92 ar 101 88 93 1 102 95 94 ar 103 94 97 ar 104 98 95 ar 105 96 100 ar 106 97 87 1 107 98 96 ar 108 98 99 1 109 100 97 ar 110 100 101 1 111 5 102 1 112 6 103 1 113 9 104 1 114 10 105 1 115 17 106 1 116 18 107 1 117 19 108 1 118 20 109 1 119 21 110 1 120 23 111 1 121 25 112 1 122 26 113 1 123 27 114 1 124 28 115 1 125 31 116 1 126 32 117 1 127 33 118 1 128 34 119 1 129 34 120 1 130 36 121 1 131 38 122 1 132 39 123 1 133 39 124 1 134 39 125 1 135 40 126 1 136 41 127 1 137 42 128 1 138 43 129 1 139 43 130 1 140 43 131 1 141 44 132 1 142 44 133 1 143 44 134 1 144 46 135 1 145 46 136 1 146 47 137 1 147 48 138 1 148 49 139 1 149 50 140 1 150 53 141 1 151 54 142 1 152 56 143 1 153 60 144 1 154 60 145 1 155 62 146 1 156 62 147 1 157 64 148 1 158 66 149 1 159 68 150 1 160 68 151 1 161 69 152 1 162 69 153 1 163 70 154 1 164 71 155 1 165 71 156 1 166 71 157 1 167 72 158 1 168 72 159 1 169 72 160 1 170 73 161 1 171 73 162 1 172 73 163 1 173 74 164 1 174 75 165 1 175 76 166 1 176 78 167 1 177 84 168 1 178 85 169 1 179 90 170 1 180 91 171 1 181 92 172 1 182 93 173 1 183 95 174 1 184 96 175 1 185 99 176 1 186 101 177 1 @MOLECULE FDBD00383 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9002 -0.7200 -0.0500 O.co2 1 UNK -0.5498 2 O1 -2.9187 1.3278 -0.0187 O.co2 1 UNK -0.5498 3 N 4.6948 0.4169 -0.0518 N.4 1 UNK 0.2185 4 C 0.9923 -0.5537 0.0589 C.3 1 UNK -0.0479 5 C1 -0.3095 0.2499 0.0713 C.3 1 UNK -0.0478 6 C2 2.2486 0.3228 0.0424 C.3 1 UNK -0.0126 7 C3 -1.5289 -0.6705 0.0139 C.3 1 UNK -0.0132 8 C4 3.5451 -0.4816 -0.0477 C.3 1 UNK -0.0354 9 C5 -2.8236 0.1085 -0.0184 C.2 1 UNK 0.0417 10 H 5.5536 -0.1301 -0.1121 H 1 UNK 0.1994 11 H1 4.7008 0.9654 0.8082 H 1 UNK 0.1994 12 H2 4.6337 1.0435 -0.8543 H 1 UNK 0.1994 13 H3 0.9998 -1.1736 -0.8132 H 1 UNK 0.0267 14 H4 1.0186 -1.1262 0.9625 H 1 UNK 0.0267 15 H5 -0.3247 0.9025 -0.7765 H 1 UNK 0.0269 16 H6 -0.3519 0.8116 0.9810 H 1 UNK 0.0269 17 H7 2.2702 0.9025 0.9415 H 1 UNK 0.0317 18 H8 2.1952 0.9373 -0.8319 H 1 UNK 0.0317 19 H9 -1.5266 -1.3016 0.8780 H 1 UNK 0.0325 20 H10 -1.4667 -1.2467 -0.8856 H 1 UNK 0.0325 21 H11 3.6128 -1.1388 0.7940 H 1 UNK 0.0813 22 H12 3.5419 -1.0496 -0.9545 H 1 UNK 0.0813 @BOND 1 1 9 ar 2 2 9 ar 3 3 8 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBD00384 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0904 0.2476 0.6896 O.3 1 UNK -0.4951 2 N 2.6179 -1.5874 0.4722 N.4 1 UNK 0.2357 3 C 0.8436 0.7299 0.7392 C.3 1 UNK 0.0089 4 C1 1.9994 0.6523 -0.2979 C.3 1 UNK 0.0122 5 C2 2.1891 -0.8185 -0.7172 C.3 1 UNK -0.0134 6 C3 1.2668 -0.1262 1.9644 C.3 1 UNK -0.0024 7 C4 0.7034 2.2128 1.1809 C.3 1 UNK -0.0427 8 C5 1.7963 1.6099 -1.4891 C.3 1 UNK -0.0443 9 C6 -0.4488 0.1168 0.1696 C.ar 1 UNK -0.0337 10 C7 0.9239 -1.3379 -1.4314 C.3 1 UNK 0.0161 11 C8 1.6672 -1.5603 1.5865 C.3 1 UNK -0.0311 12 C9 0.4904 3.1691 0.0063 C.3 1 UNK -0.0522 13 C10 1.6129 3.0500 -1.0187 C.3 1 UNK -0.0526 14 C11 -0.3865 -0.8713 -0.8393 C.ar 1 UNK -0.0381 15 C12 -1.7131 0.4623 0.6814 C.ar 1 UNK -0.0160 16 C13 3.0355 -2.9513 0.1632 C.3 1 UNK -0.0428 17 C14 -1.5709 -1.4389 -1.3401 C.ar 1 UNK -0.0546 18 C15 -2.8814 -0.1153 0.1798 C.ar 1 UNK 0.1204 19 C16 -2.8112 -1.0609 -0.8351 C.ar 1 UNK -0.0197 20 C17 -5.2441 -0.3827 0.1356 C.3 1 UNK 0.0788 21 H 3.4448 -1.0851 0.7952 H 1 UNK 0.2033 22 H1 2.9056 0.9938 0.1572 H 1 UNK 0.0364 23 H2 2.9648 -0.9350 -1.4450 H 1 UNK 0.0857 24 H3 0.4456 -0.1708 2.6489 H 1 UNK 0.0325 25 H4 2.1253 0.3411 2.3996 H 1 UNK 0.0325 26 H5 1.5953 2.5005 1.6973 H 1 UNK 0.0274 27 H6 -0.1608 2.2794 1.8083 H 1 UNK 0.0274 28 H7 0.9266 1.3081 -2.0344 H 1 UNK 0.0270 29 H8 2.6669 1.5659 -2.1097 H 1 UNK 0.0270 30 H9 0.9402 -2.4072 -1.3979 H 1 UNK 0.0368 31 H10 0.9592 -0.9410 -2.4244 H 1 UNK 0.0368 32 H11 2.1174 -2.0290 2.4366 H 1 UNK 0.0815 33 H12 0.7839 -2.0812 1.2810 H 1 UNK 0.0815 34 H13 0.4612 4.1729 0.3755 H 1 UNK 0.0266 35 H14 -0.4316 2.9138 -0.4729 H 1 UNK 0.0266 36 H15 1.3780 3.6635 -1.8633 H 1 UNK 0.0265 37 H16 2.5233 3.3683 -0.5553 H 1 UNK 0.0265 38 H17 -1.7783 1.1562 1.4425 H 1 UNK 0.0657 39 H18 2.1923 -3.5132 -0.1806 H 1 UNK 0.0778 40 H19 3.4349 -3.4101 1.0435 H 1 UNK 0.0778 41 H20 3.7854 -2.9305 -0.5998 H 1 UNK 0.0778 42 H21 -1.5200 -2.1445 -2.0914 H 1 UNK 0.0622 43 H22 -3.6748 -1.4811 -1.2128 H 1 UNK 0.0654 44 H23 -6.1218 -0.0106 0.6215 H 1 UNK 0.0660 45 H24 -5.1772 -1.4406 0.2813 H 1 UNK 0.0660 46 H25 -5.2987 -0.1697 -0.9116 H 1 UNK 0.0660 @BOND 1 1 18 1 2 1 20 1 3 2 5 1 4 2 11 1 5 2 16 1 6 3 4 1 7 3 6 1 8 3 7 1 9 3 9 1 10 4 5 1 11 4 8 1 12 5 10 1 13 6 11 1 14 7 12 1 15 8 13 1 16 9 14 ar 17 9 15 ar 18 10 14 1 19 12 13 1 20 14 17 ar 21 15 18 ar 22 17 19 ar 23 18 19 ar 24 2 21 1 25 4 22 1 26 5 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 20 46 1 @MOLECULE FDBD00385 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 1.6530 1.7412 0.0003 Cl 1 UNK 0.0000 2 Cl1 1.6533 -1.7415 -0.0003 Cl 1 UNK 0.0000 3 Pt -0.0835 -0.0003 -0.0001 Pt 1 UNK 0.0000 4 N -1.6106 -1.5268 -0.0005 N.3 1 UNK 0.0000 5 N1 -1.6109 1.5261 0.0001 N.3 1 UNK 0.0000 6 H -1.1712 -2.4473 -0.0007 H 1 UNK 0.0000 7 H1 -2.1909 -1.4269 -0.8333 H 1 UNK 0.0000 8 H2 -1.1716 2.4467 0.0003 H 1 UNK 0.0000 9 H3 -2.1913 1.4262 0.8329 H 1 UNK 0.0000 @BOND 1 3 1 1 2 3 2 1 3 3 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBD00386 13 10 0 0 0 SMALL USER_CHARGES @ATOM 1 Si 1.4147 3.5117 -0.0001 Si 1 UNK 0.0000 2 Al 0.0233 -0.8474 -0.0065 Al 1 UNK 0.0000 3 Al1 2.8647 -0.8292 0.0001 Al 1 UNK 0.0000 4 O 1.4315 0.1840 0.0084 O.3 1 UNK 0.0000 5 O1 -1.2650 -1.6936 0.0014 O.2 1 UNK 0.0000 6 O2 4.1221 -1.7224 -0.0029 O.2 1 UNK 0.0000 7 O3 2.6976 4.2320 -0.0002 O.2 1 UNK 0.0000 8 O4 0.1341 2.7865 0.0000 O.2 1 UNK 0.0000 9 O5 1.4378 7.4180 -0.0001 O.3 1 UNK 0.0000 10 H 0.8276 -2.0052 -0.3842 H 1 UNK 0.0000 11 H1 3.3945 -0.0751 -1.1316 H 1 UNK 0.0000 12 H2 2.4078 7.4180 -0.0001 H 1 UNK 0.0000 13 H3 1.1145 6.5877 -0.3835 H 1 UNK 0.0000 @BOND 1 1 7 2 2 1 8 2 3 2 4 1 4 2 5 2 5 4 3 1 6 3 6 2 7 2 10 1 8 3 11 1 9 9 12 1 10 9 13 1 @MOLECULE FDBD00387 54 54 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.3005 0.7579 -0.8901 O.3 1 UNK -0.4607 2 C 0.8473 0.0724 -0.8184 C.2 1 UNK 0.3105 3 O1 0.9061 -1.1328 -0.6254 O.2 1 UNK -0.2505 4 C1 -2.9254 -1.2656 0.9921 C.3 1 UNK -0.0157 5 C2 -1.5307 -0.6624 0.7076 C.3 1 UNK 0.0278 6 C3 -4.0043 0.0294 -0.5917 C.3 1 UNK -0.0157 7 C4 -2.7209 0.7674 -1.0384 C.3 1 UNK 0.0278 8 C5 -1.4616 -0.0696 -0.7204 C.3 1 UNK 0.1133 9 N -3.9450 -0.2086 0.8621 N.4 1 UNK 0.2435 10 Br -0.3319 1.9010 2.3495 Br 1 UNK -0.1126 11 C6 -3.9899 -1.3896 -1.1985 C.3 1 UNK -0.0044 12 C7 -3.2709 -2.2529 -0.1426 C.3 1 UNK -0.0044 13 C8 -5.2454 -0.7010 1.3456 C.3 1 UNK -0.0410 14 C9 -3.6259 1.0041 1.6354 C.3 1 UNK -0.0410 15 C10 2.0898 0.9033 -1.0041 C.3 1 UNK 0.0564 16 C11 2.1554 2.0701 0.0028 C.3 1 UNK -0.0404 17 C12 3.3771 0.0569 -0.9136 C.3 1 UNK -0.0404 18 C13 1.1792 3.1913 -0.4040 C.3 1 UNK -0.0552 19 C14 1.6261 3.8208 -1.7368 C.3 1 UNK -0.0653 20 C15 3.5680 -0.5010 0.5107 C.3 1 UNK -0.0552 21 C16 4.8415 -1.3649 0.5562 C.3 1 UNK -0.0653 22 H -2.9126 -1.7158 1.9627 H 1 UNK 0.0853 23 H1 -0.7916 -1.4301 0.8036 H 1 UNK 0.0356 24 H2 -1.3499 0.1232 1.4112 H 1 UNK 0.0356 25 H3 -4.8527 0.6117 -0.8850 H 1 UNK 0.0853 26 H4 -2.6582 1.7032 -0.5235 H 1 UNK 0.0356 27 H5 -2.7682 0.9238 -2.0959 H 1 UNK 0.0356 28 H6 -1.4041 -0.8980 -1.3952 H 1 UNK 0.0738 29 H7 1.1781 1.9010 2.3495 H 1 UNK 0.1126 30 H8 -3.4536 -1.3997 -2.1244 H 1 UNK 0.0322 31 H9 -4.9738 -1.7490 -1.4169 H 1 UNK 0.0322 32 H10 -3.9154 -3.0289 0.2142 H 1 UNK 0.0322 33 H11 -2.4036 -2.7400 -0.5368 H 1 UNK 0.0322 34 H12 -5.5147 -1.5853 0.8067 H 1 UNK 0.0778 35 H13 -5.9909 0.0511 1.1923 H 1 UNK 0.0778 36 H14 -5.1757 -0.9267 2.3892 H 1 UNK 0.0778 37 H15 -2.6835 1.3951 1.3129 H 1 UNK 0.0778 38 H16 -3.5736 0.7601 2.6759 H 1 UNK 0.0778 39 H17 -4.3888 1.7379 1.4790 H 1 UNK 0.0778 40 H18 2.0286 1.3100 -1.9919 H 1 UNK 0.0413 41 H19 3.1512 2.4611 0.0240 H 1 UNK 0.0273 42 H20 1.8804 1.7069 0.9710 H 1 UNK 0.0273 43 H21 4.2176 0.6691 -1.1659 H 1 UNK 0.0273 44 H22 3.2957 -0.7641 -1.5949 H 1 UNK 0.0273 45 H23 1.1668 3.9437 0.3567 H 1 UNK 0.0263 46 H24 0.1992 2.7782 -0.5217 H 1 UNK 0.0263 47 H25 2.6060 4.2356 -1.6245 H 1 UNK 0.0230 48 H26 0.9408 4.5946 -2.0133 H 1 UNK 0.0230 49 H27 1.6419 3.0695 -2.4985 H 1 UNK 0.0230 50 H28 2.7214 -1.0992 0.7760 H 1 UNK 0.0263 51 H29 3.6620 0.3101 1.2022 H 1 UNK 0.0263 52 H30 4.7472 -2.1759 -0.1354 H 1 UNK 0.0230 53 H31 4.9744 -1.7526 1.5446 H 1 UNK 0.0230 54 H32 5.6880 -0.7666 0.2910 H 1 UNK 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 15 1 4 9 4 1 5 4 12 1 6 4 5 1 7 6 9 1 8 6 11 1 9 7 6 1 10 8 7 1 11 8 1 1 12 8 5 1 13 9 13 1 14 9 14 1 15 12 11 1 16 15 16 1 17 15 17 1 18 16 18 1 19 17 20 1 20 18 19 1 21 20 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 13 34 1 35 13 35 1 36 13 36 1 37 14 37 1 38 14 38 1 39 14 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 20 51 1 52 21 52 1 53 21 53 1 54 21 54 1 @MOLECULE FDBD00388 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1704 -0.1302 -1.2041 S.3 1 UNK -0.1251 2 O 5.4796 0.9561 0.1191 O.3 1 UNK -0.4533 3 O1 4.4522 -0.9526 0.8414 O.2 1 UNK -0.2259 4 N 0.9632 1.0304 -0.7801 N.4 1 UNK -0.2229 5 N1 1.5410 -0.8579 0.2397 N.4 1 UNK -0.2230 6 N2 3.2561 0.7720 -0.2173 N.am 1 UNK -0.1827 7 C -0.1979 0.3115 -0.6556 C.3 1 UNK 0.1752 8 C1 0.1890 -0.8628 -0.0162 C.3 1 UNK 0.1742 9 C2 -2.4654 -0.4030 -0.7449 C.3 1 UNK 0.0121 10 C3 -1.5133 0.5795 -1.0360 C.3 1 UNK 0.0025 11 C4 -0.7806 -1.8389 0.2687 C.3 1 UNK -0.0099 12 C5 1.9731 0.2905 -0.2308 C.3 1 UNK 0.3586 13 C6 -4.7579 0.6761 0.3007 C.3 1 UNK -0.0019 14 C7 -2.1078 -1.5914 -0.1041 C.3 1 UNK -0.0441 15 C8 -6.2362 0.3778 0.5243 C.3 1 UNK -0.0465 16 C9 -6.7446 1.0482 1.7922 C.3 1 UNK -0.0645 17 C10 4.3903 0.1450 0.3014 C.2 1 UNK 0.4096 18 C11 6.7297 0.4497 0.6016 C.3 1 UNK 0.0833 19 H 1.0534 1.9203 -1.1915 H 1 UNK 0.3128 20 H1 2.0699 -1.5620 0.6798 H 1 UNK 0.3128 21 H2 3.3934 1.6604 -0.6187 H 1 UNK 0.1652 22 H3 -1.7712 1.4597 -1.5091 H 1 UNK 0.0672 23 H4 -0.5207 -2.7184 0.7420 H 1 UNK 0.0661 24 H5 -4.6219 1.7335 0.2096 H 1 UNK 0.0380 25 H6 -4.1998 0.3027 1.1338 H 1 UNK 0.0380 26 H7 -2.8325 -2.2979 0.0978 H 1 UNK 0.0630 27 H8 -6.3700 -0.6803 0.6107 H 1 UNK 0.0271 28 H9 -6.7897 0.7602 -0.3077 H 1 UNK 0.0271 29 H10 -6.2005 0.6762 2.6351 H 1 UNK 0.0230 30 H11 -7.7854 0.8334 1.9165 H 1 UNK 0.0230 31 H12 -6.6054 2.1064 1.7165 H 1 UNK 0.0230 32 H13 7.5029 1.1630 0.4060 H 1 UNK 0.0661 33 H14 6.9582 -0.4695 0.1038 H 1 UNK 0.0661 34 H15 6.6618 0.2773 1.6554 H 1 UNK 0.0661 @BOND 1 1 9 1 2 1 13 1 3 2 17 1 4 2 18 1 5 3 17 2 6 4 7 1 7 4 12 1 8 5 8 1 9 5 12 1 10 6 12 1 11 6 17 am 12 7 8 1 13 7 10 1 14 8 11 1 15 9 10 1 16 9 14 1 17 11 14 1 18 13 15 1 19 15 16 1 20 4 19 1 21 5 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @MOLECULE FDBD00389 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8404 2.5564 0.4531 O.2 1 UNK -0.2694 2 O1 1.5080 -2.9272 -0.7730 O.co2 1 UNK -0.5479 3 O2 1.3256 -1.5101 1.0031 O.co2 1 UNK -0.5479 4 O3 -4.2455 2.4494 -0.3021 O.3 1 UNK -0.4610 5 O4 -2.7200 3.0794 1.3071 O.2 1 UNK -0.2444 6 N 2.5845 0.4925 -0.2987 N.am 1 UNK -0.2853 7 N1 -0.6829 1.9644 -0.0651 N.4 1 UNK 0.2457 8 C 4.6047 -0.7018 -0.2000 C.3 1 UNK -0.0203 9 C1 4.0063 0.6978 -0.0361 C.3 1 UNK 0.0297 10 C2 3.8072 -1.2534 -1.3731 C.3 1 UNK -0.0245 11 C3 2.3892 -0.7650 -1.0364 C.3 1 UNK 0.0662 12 C4 6.1150 -0.6170 -0.3168 C.3 1 UNK -0.0485 13 C5 4.4449 1.2547 1.3143 C.3 1 UNK -0.0340 14 C6 6.6716 0.0093 0.9707 C.3 1 UNK -0.0527 15 C7 5.9809 1.3282 1.3528 C.3 1 UNK -0.0514 16 C8 1.6494 1.5117 -0.1722 C.2 1 UNK 0.2643 17 C9 1.6874 -1.7417 -0.1410 C.2 1 UNK 0.0622 18 C10 0.3258 1.2860 -0.8603 C.3 1 UNK 0.0531 19 C11 0.3743 1.8412 -2.2692 C.3 1 UNK -0.0129 20 C12 -2.0100 1.7958 -0.6450 C.3 1 UNK 0.0770 21 C13 -2.3989 0.3125 -0.7527 C.3 1 UNK 0.0048 22 C14 -2.9983 2.5186 0.2551 C.2 1 UNK 0.3560 23 C15 -2.4674 -0.4460 0.5804 C.3 1 UNK -0.0220 24 C16 -2.9113 -1.8803 0.4414 C.ar 1 UNK -0.0471 25 C17 -5.2876 3.0979 0.4337 C.3 1 UNK 0.0899 26 C18 -1.9617 -2.8712 0.2427 C.ar 1 UNK -0.0586 27 C19 -4.2624 -2.1851 0.5141 C.ar 1 UNK -0.0586 28 C20 -2.3726 -4.1979 0.1138 C.ar 1 UNK -0.0615 29 C21 -4.6732 -3.5118 0.3854 C.ar 1 UNK -0.0615 30 C22 -6.5948 2.9308 -0.3113 C.3 1 UNK -0.0306 31 C23 -3.7285 -4.5181 0.1852 C.ar 1 UNK -0.0617 32 H -0.4612 2.9592 -0.0242 H 1 UNK 0.2030 33 H1 -0.6845 1.5585 0.8706 H 1 UNK 0.2030 34 H2 4.5150 -1.3781 0.6243 H 1 UNK 0.0319 35 H3 4.3354 1.4667 -0.7035 H 1 UNK 0.0503 36 H4 3.8542 -2.3217 -1.4098 H 1 UNK 0.0290 37 H5 4.1626 -0.9344 -2.3306 H 1 UNK 0.0290 38 H6 1.7985 -0.6501 -1.9212 H 1 UNK 0.0562 39 H7 6.3780 -0.0084 -1.1567 H 1 UNK 0.0269 40 H8 6.5265 -1.5950 -0.4551 H 1 UNK 0.0269 41 H9 4.0971 0.6130 2.0967 H 1 UNK 0.0283 42 H10 4.0334 2.2327 1.4521 H 1 UNK 0.0283 43 H11 7.7152 0.2002 0.8319 H 1 UNK 0.0265 44 H12 6.4909 -0.6848 1.7647 H 1 UNK 0.0265 45 H13 6.2818 1.5922 2.3451 H 1 UNK 0.0266 46 H14 6.2776 2.0581 0.6289 H 1 UNK 0.0266 47 H15 0.0979 0.2435 -0.9384 H 1 UNK 0.0947 48 H16 0.6006 2.8864 -2.2331 H 1 UNK 0.0289 49 H17 -0.5749 1.6979 -2.7419 H 1 UNK 0.0289 50 H18 1.1314 1.3314 -2.8276 H 1 UNK 0.0289 51 H19 -2.0174 2.1984 -1.6363 H 1 UNK 0.0969 52 H20 -1.6762 -0.1746 -1.3734 H 1 UNK 0.0329 53 H21 -3.3904 0.2949 -1.1546 H 1 UNK 0.0329 54 H22 -3.1581 0.0604 1.2218 H 1 UNK 0.0315 55 H23 -1.4752 -0.4639 0.9806 H 1 UNK 0.0315 56 H24 -5.0620 4.1391 0.5332 H 1 UNK 0.0694 57 H25 -5.3681 2.6613 1.4073 H 1 UNK 0.0694 58 H26 -0.9598 -2.6292 0.1907 H 1 UNK 0.0620 59 H27 -4.9576 -1.4369 0.6621 H 1 UNK 0.0620 60 H28 -1.6736 -4.9425 -0.0344 H 1 UNK 0.0618 61 H29 -5.6762 -3.7488 0.4383 H 1 UNK 0.0618 62 H30 -6.5095 3.3687 -1.2839 H 1 UNK 0.0262 63 H31 -7.3790 3.4164 0.2310 H 1 UNK 0.0262 64 H32 -6.8198 1.8892 -0.4076 H 1 UNK 0.0262 65 H33 -4.0326 -5.4997 0.0899 H 1 UNK 0.0618 @BOND 1 1 16 2 2 2 17 ar 3 3 17 ar 4 4 22 1 5 4 25 1 6 5 22 2 7 6 9 1 8 6 11 1 9 6 16 am 10 7 18 1 11 7 20 1 12 8 9 1 13 8 10 1 14 8 12 1 15 9 13 1 16 10 11 1 17 11 17 1 18 12 14 1 19 13 15 1 20 14 15 1 21 16 18 1 22 18 19 1 23 20 21 1 24 20 22 1 25 21 23 1 26 23 24 1 27 24 26 ar 28 24 27 ar 29 25 30 1 30 26 28 ar 31 27 29 ar 32 28 31 ar 33 29 31 ar 34 7 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 23 55 1 58 25 56 1 59 25 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 30 64 1 67 31 65 1 @MOLECULE FDBD00390 168 171 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1510 6.1734 1.6562 C.3 1 UNK 0.1173 2 C1 -2.6545 6.0608 1.9787 C.3 1 UNK 0.0738 3 N -3.3892 5.5818 0.8218 N.am 1 UNK -0.2709 4 C2 -0.5391 4.7606 1.6002 C.3 1 UNK 0.0072 5 C3 -3.7053 4.2763 0.7301 C.2 1 UNK 0.2401 6 C4 0.9289 4.8209 1.1367 C.3 1 UNK 0.1020 7 C5 1.5305 3.4485 1.2338 C.2 1 UNK 0.2341 8 O 3.9310 0.7287 0.6262 O.3 1 UNK -0.3897 9 C6 2.9103 1.1353 -0.2870 C.3 1 UNK 0.0792 10 C7 1.5523 1.1720 0.4484 C.3 1 UNK 0.1254 11 C8 2.9022 0.2182 -1.5264 C.3 1 UNK -0.0367 12 O1 -3.4131 3.4429 1.5730 O.2 1 UNK -0.2735 13 N1 -3.1956 7.3477 2.4494 N.4 1 UNK 0.2483 14 O2 -0.9620 6.8404 0.4040 O.3 1 UNK -0.3843 15 N2 1.0067 2.5160 0.4158 N.am 1 UNK -0.3003 16 O3 2.4422 3.2283 2.0154 O.2 1 UNK -0.2738 17 C9 0.5430 0.1674 -0.0418 C.2 1 UNK 0.2391 18 O4 -0.4445 0.5633 -0.6406 O.2 1 UNK -0.2734 19 N3 0.7678 -1.1413 0.2049 N.am 1 UNK -0.2858 20 N4 1.6809 5.7755 1.9336 N.am 1 UNK -0.3039 21 C10 -3.2295 8.3817 1.4010 C.3 1 UNK 0.0092 22 C11 -4.4461 8.1807 0.4757 C.3 1 UNK 0.0057 23 N5 -5.6611 7.9766 1.2779 N.4 1 UNK 0.2223 24 C12 -4.4692 3.8851 -0.5037 C.3 1 UNK 0.1281 25 C13 -5.7337 4.7606 -0.6090 C.3 1 UNK 0.0836 26 C14 -6.8940 3.9430 -0.0008 C.3 1 UNK -0.0087 27 C15 -6.4638 2.4640 -0.0321 C.3 1 UNK 0.0180 28 N6 -5.0590 2.5696 -0.3657 N.am 1 UNK -0.2857 29 O5 -6.0127 5.0025 -1.9902 O.3 1 UNK -0.3894 30 C16 -0.1810 -2.1407 -0.2393 C.3 1 UNK 0.1047 31 C17 0.5742 -3.4491 0.0688 C.3 1 UNK 0.0018 32 C18 2.0002 -3.0633 0.5201 C.3 1 UNK 0.0731 33 C19 1.9578 -1.5728 0.9055 C.3 1 UNK 0.0416 34 O6 2.8902 -3.2253 -0.5871 O.3 1 UNK -0.3902 35 C20 -1.4336 -2.0889 0.5900 C.2 1 UNK 0.2343 36 O7 -1.5743 -1.2271 1.4435 O.2 1 UNK -0.2738 37 N7 -2.3581 -3.0317 0.3270 N.am 1 UNK -0.3003 38 C21 -4.3097 1.4636 -0.5615 C.2 1 UNK 0.2391 39 C22 -4.9848 0.1208 -0.4788 C.3 1 UNK 0.1259 40 O8 -3.1144 1.5108 -0.8039 O.2 1 UNK -0.2734 41 N8 -4.1100 -0.8443 0.1626 N.am 1 UNK -0.3003 42 C23 -4.5814 -2.0747 0.4472 C.2 1 UNK 0.2367 43 C24 -3.6003 -3.0253 1.0784 C.3 1 UNK 0.1282 44 O9 -5.7268 -2.4286 0.2153 O.2 1 UNK -0.2737 45 C25 -4.1555 -4.4583 1.2158 C.3 1 UNK 0.1119 46 C26 -4.4298 -5.0826 -0.1687 C.3 1 UNK 0.1082 47 C27 -5.2404 -6.3648 -0.0087 C.ar 1 UNK -0.0164 48 O10 -3.2298 -5.2643 1.9507 O.3 1 UNK -0.3865 49 O11 -3.2058 -5.3560 -0.8578 O.3 1 UNK -0.3845 50 C28 -6.5925 -6.3756 -0.3597 C.ar 1 UNK -0.0526 51 C29 -7.3423 -7.5459 -0.2152 C.ar 1 UNK -0.0198 52 C30 -6.7396 -8.7050 0.2802 C.ar 1 UNK 0.1169 53 C31 -5.3871 -8.6953 0.6305 C.ar 1 UNK -0.0198 54 C32 -4.6374 -7.5255 0.4847 C.ar 1 UNK -0.0526 55 O12 -7.4859 -9.8686 0.4245 O.3 1 UNK -0.5068 56 C33 -5.3717 -0.3696 -1.8909 C.3 1 UNK 0.0868 57 C34 -6.3800 0.5869 -2.5559 C.3 1 UNK 0.0156 58 C35 -7.7613 0.4273 -1.8941 C.3 1 UNK -0.0329 59 N9 -8.6064 1.5770 -2.2470 N.4 1 UNK 0.2186 60 O13 -4.2048 -0.4909 -2.7093 O.3 1 UNK -0.3893 61 C36 5.4059 3.0081 -3.3206 C.3 1 UNK -0.0530 62 C37 5.0802 4.4775 -2.9912 C.3 1 UNK -0.0531 63 C38 5.9378 -1.5735 -1.3483 C.3 1 UNK -0.0479 64 C39 6.1270 -0.0682 -1.0766 C.3 1 UNK -0.0436 65 C40 5.8276 0.7273 -2.3606 C.3 1 UNK -0.0505 66 C41 5.6543 2.2193 -2.0216 C.3 1 UNK -0.0528 67 C42 3.5755 4.6397 -2.6983 C.3 1 UNK -0.0530 68 C43 3.2226 4.0225 -1.3311 C.3 1 UNK -0.0526 69 C44 5.0908 -1.9720 0.9968 C.3 1 UNK -0.0533 70 C45 6.1374 -2.3888 -0.0552 C.3 1 UNK -0.0439 71 C46 3.8350 4.8593 -0.1916 C.3 1 UNK -0.0448 72 C47 3.0744 6.1929 -0.0599 C.3 1 UNK 0.0240 73 C48 5.3540 -2.6980 2.3293 C.3 1 UNK -0.0650 74 C49 2.7120 6.4449 1.3782 C.2 1 UNK 0.2136 75 C50 7.5687 0.2139 -0.6121 C.3 1 UNK -0.0624 76 C51 5.9897 -3.8880 -0.3773 C.3 1 UNK -0.0624 77 O14 3.3608 7.2624 2.0096 O.2 1 UNK -0.2758 78 H -0.6656 6.7438 2.4204 H 1 UNK 0.0669 79 H1 -2.7718 5.3502 2.7700 H 1 UNK 0.1104 80 H2 -3.6544 6.2073 0.1093 H 1 UNK 0.1541 81 H3 -1.1000 4.1619 0.9133 H 1 UNK 0.0315 82 H4 -0.5731 4.3319 2.5800 H 1 UNK 0.0315 83 H5 0.9676 5.1506 0.1195 H 1 UNK 0.0595 84 H6 3.9244 1.3137 1.3999 H 1 UNK 0.2099 85 H7 3.1066 2.1237 -0.6467 H 1 UNK 0.0614 86 H8 1.7571 0.8834 1.4582 H 1 UNK 0.0621 87 H9 2.7091 -0.7896 -1.2231 H 1 UNK 0.0255 88 H10 3.8537 0.2681 -2.0132 H 1 UNK 0.0255 89 H11 2.1381 0.5397 -2.2030 H 1 UNK 0.0255 90 H12 -2.6131 7.6830 3.2166 H 1 UNK 0.2036 91 H13 -4.1583 7.1823 2.7430 H 1 UNK 0.2036 92 H14 -1.3969 6.3349 -0.3005 H 1 UNK 0.2101 93 H15 0.2670 2.7420 -0.1933 H 1 UNK 0.1496 94 H16 1.4389 5.9330 2.8748 H 1 UNK 0.1494 95 H17 -2.3329 8.3223 0.8201 H 1 UNK 0.0868 96 H18 -3.3071 9.3416 1.8673 H 1 UNK 0.0868 97 H19 -4.2824 7.3235 -0.1434 H 1 UNK 0.0866 98 H20 -4.5705 9.0511 -0.1341 H 1 UNK 0.0866 99 H21 -5.5479 7.1477 1.8615 H 1 UNK 0.1996 100 H22 -6.4607 7.8491 0.6576 H 1 UNK 0.1996 101 H23 -5.8176 8.7914 1.8712 H 1 UNK 0.1996 102 H24 -3.7788 3.9620 -1.3176 H 1 UNK 0.0623 103 H25 -5.6067 5.6943 -0.1021 H 1 UNK 0.0617 104 H26 -7.7835 4.0798 -0.5796 H 1 UNK 0.0306 105 H27 -7.1028 4.2601 0.9996 H 1 UNK 0.0306 106 H28 -7.0013 1.9179 -0.7789 H 1 UNK 0.0465 107 H29 -6.6535 1.9388 0.8806 H 1 UNK 0.0465 108 H30 -6.1279 4.1561 -2.4499 H 1 UNK 0.2099 109 H31 -0.4815 -2.0213 -1.2593 H 1 UNK 0.0597 110 H32 0.6208 -4.0599 -0.8085 H 1 UNK 0.0313 111 H33 0.0726 -4.0039 0.8340 H 1 UNK 0.0313 112 H34 2.3292 -3.6694 1.3382 H 1 UNK 0.0610 113 H35 1.8602 -1.4428 1.9631 H 1 UNK 0.0490 114 H36 2.8419 -1.0260 0.6522 H 1 UNK 0.0490 115 H37 2.5894 -2.6748 -1.3270 H 1 UNK 0.2098 116 H38 -2.1944 -3.7142 -0.3634 H 1 UNK 0.1496 117 H39 -5.8742 0.2210 0.1076 H 1 UNK 0.0621 118 H40 -3.1824 -0.6027 0.3873 H 1 UNK 0.1496 119 H41 -3.4174 -2.6721 2.0717 H 1 UNK 0.0622 120 H42 -5.0844 -4.4144 1.7451 H 1 UNK 0.0646 121 H43 -4.9907 -4.3814 -0.7506 H 1 UNK 0.0670 122 H44 -2.3867 -5.3056 1.4728 H 1 UNK 0.2100 123 H45 -2.6813 -5.9912 -0.3456 H 1 UNK 0.2103 124 H46 -7.0375 -5.5194 -0.7257 H 1 UNK 0.0622 125 H47 -8.3412 -7.5541 -0.4744 H 1 UNK 0.0654 126 H48 -4.9423 -9.5515 0.9966 H 1 UNK 0.0654 127 H49 -3.6379 -7.5182 0.7414 H 1 UNK 0.0622 128 H50 -8.3930 -9.8756 0.1897 H 1 UNK 0.2921 129 H51 -5.8347 -1.3290 -1.7906 H 1 UNK 0.0618 130 H52 -6.4559 0.3553 -3.5978 H 1 UNK 0.0343 131 H53 -6.0439 1.5956 -2.4355 H 1 UNK 0.0343 132 H54 -7.6451 0.3823 -0.8314 H 1 UNK 0.0814 133 H55 -8.2216 -0.4747 -2.2398 H 1 UNK 0.0814 134 H56 -8.1667 2.4362 -1.9171 H 1 UNK 0.1994 135 H57 -9.5216 1.4735 -1.8088 H 1 UNK 0.1994 136 H58 -8.7173 1.6192 -3.2601 H 1 UNK 0.1994 137 H59 -3.7831 0.3777 -2.8019 H 1 UNK 0.2099 138 H60 6.2828 2.9682 -3.9325 H 1 UNK 0.0265 139 H61 4.5789 2.5737 -3.8424 H 1 UNK 0.0265 140 H62 5.3458 5.0933 -3.8249 H 1 UNK 0.0265 141 H63 5.6367 4.7717 -2.1260 H 1 UNK 0.0265 142 H64 6.6528 -1.8915 -2.0781 H 1 UNK 0.0270 143 H65 4.9433 -1.7363 -1.7081 H 1 UNK 0.0270 144 H66 5.4520 0.2340 -0.3033 H 1 UNK 0.0298 145 H67 4.9277 0.3574 -2.8059 H 1 UNK 0.0268 146 H68 6.6421 0.6129 -3.0450 H 1 UNK 0.0268 147 H69 4.8198 2.3421 -1.3632 H 1 UNK 0.0265 148 H70 6.5389 2.5843 -1.5429 H 1 UNK 0.0265 149 H71 3.0127 4.1466 -3.4631 H 1 UNK 0.0265 150 H72 3.3369 5.6826 -2.6793 H 1 UNK 0.0265 151 H73 3.6088 3.0257 -1.2837 H 1 UNK 0.0265 152 H74 2.1585 4.0095 -1.2198 H 1 UNK 0.0265 153 H75 4.1137 -2.2269 0.6429 H 1 UNK 0.0265 154 H76 5.1589 -0.9161 1.1563 H 1 UNK 0.0265 155 H77 7.1141 -2.2010 0.3394 H 1 UNK 0.0298 156 H78 4.8640 5.0567 -0.4087 H 1 UNK 0.0270 157 H79 3.7593 4.3160 0.7271 H 1 UNK 0.0270 158 H80 2.1810 6.1496 -0.6471 H 1 UNK 0.0358 159 H81 3.7013 6.9879 -0.4063 H 1 UNK 0.0358 160 H82 5.2877 -3.7553 2.1786 H 1 UNK 0.0230 161 H83 4.6249 -2.3942 3.0511 H 1 UNK 0.0230 162 H84 6.3323 -2.4489 2.6840 H 1 UNK 0.0230 163 H85 8.2547 -0.0841 -1.3773 H 1 UNK 0.0232 164 H86 7.7698 -0.3383 0.2821 H 1 UNK 0.0232 165 H87 7.6828 1.2600 -0.4185 H 1 UNK 0.0232 166 H88 5.0125 -4.0735 -0.7717 H 1 UNK 0.0232 167 H89 6.1282 -4.4601 0.5162 H 1 UNK 0.0232 168 H90 6.7258 -4.1717 -1.1002 H 1 UNK 0.0232 @BOND 1 1 2 1 2 4 1 1 3 1 14 1 4 2 3 1 5 2 13 1 6 3 5 am 7 5 12 2 8 6 4 1 9 6 7 1 10 20 6 1 11 7 15 am 12 7 16 2 13 9 8 1 14 10 9 1 15 9 11 1 16 15 10 1 17 10 17 1 18 13 21 1 19 17 18 2 20 17 19 am 21 19 33 1 22 74 20 am 23 21 22 1 24 22 23 1 25 5 24 1 26 24 25 1 27 24 28 1 28 25 26 1 29 25 29 1 30 27 26 1 31 28 27 1 32 28 38 am 33 19 30 1 34 30 31 1 35 30 35 1 36 31 32 1 37 33 32 1 38 32 34 1 39 35 36 2 40 35 37 am 41 38 40 2 42 38 39 1 43 39 41 1 44 39 56 1 45 42 41 am 46 42 44 2 47 37 43 1 48 43 42 1 49 43 45 1 50 45 46 1 51 45 48 1 52 46 47 1 53 46 49 1 54 47 50 ar 55 47 54 ar 56 50 51 ar 57 51 52 ar 58 53 52 ar 59 52 55 1 60 54 53 ar 61 56 57 1 62 56 60 1 63 57 58 1 64 58 59 1 65 62 61 1 66 61 66 1 67 64 63 1 68 65 64 1 69 64 75 1 70 66 65 1 71 67 62 1 72 68 67 1 73 70 69 1 74 63 70 1 75 70 76 1 76 71 68 1 77 72 71 1 78 69 73 1 79 74 72 1 80 74 77 2 81 1 78 1 82 2 79 1 83 3 80 1 84 4 81 1 85 4 82 1 86 6 83 1 87 8 84 1 88 9 85 1 89 10 86 1 90 11 87 1 91 11 88 1 92 11 89 1 93 13 90 1 94 13 91 1 95 14 92 1 96 15 93 1 97 20 94 1 98 21 95 1 99 21 96 1 100 22 97 1 101 22 98 1 102 23 99 1 103 23 100 1 104 23 101 1 105 24 102 1 106 25 103 1 107 26 104 1 108 26 105 1 109 27 106 1 110 27 107 1 111 29 108 1 112 30 109 1 113 31 110 1 114 31 111 1 115 32 112 1 116 33 113 1 117 33 114 1 118 34 115 1 119 37 116 1 120 39 117 1 121 41 118 1 122 43 119 1 123 45 120 1 124 46 121 1 125 48 122 1 126 49 123 1 127 50 124 1 128 51 125 1 129 53 126 1 130 54 127 1 131 55 128 1 132 56 129 1 133 57 130 1 134 57 131 1 135 58 132 1 136 58 133 1 137 59 134 1 138 59 135 1 139 59 136 1 140 60 137 1 141 61 138 1 142 61 139 1 143 62 140 1 144 62 141 1 145 63 142 1 146 63 143 1 147 64 144 1 148 65 145 1 149 65 146 1 150 66 147 1 151 66 148 1 152 67 149 1 153 67 150 1 154 68 151 1 155 68 152 1 156 69 153 1 157 69 154 1 158 70 155 1 159 71 156 1 160 71 157 1 161 72 158 1 162 72 159 1 163 73 160 1 164 73 161 1 165 73 162 1 166 75 163 1 167 75 164 1 168 75 165 1 169 76 166 1 170 76 167 1 171 76 168 1 @MOLECULE FDBD00391 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3829 -1.6475 -0.7722 O.3 1 UNK -0.4889 2 O1 2.7597 -2.0787 -2.1972 O.3 1 UNK -0.3831 3 O2 -4.2497 2.6837 -0.8588 O.2 1 UNK -0.2755 4 N 3.0100 0.2182 0.6956 N.4 1 UNK 0.2327 5 N1 -3.6842 0.7580 0.2581 N.am 1 UNK -0.2851 6 C 3.1635 1.6644 0.7777 C.3 1 UNK -0.0203 7 C1 2.9243 -0.2185 -0.6915 C.3 1 UNK -0.0033 8 C2 2.7730 -1.7370 -0.8082 C.3 1 UNK 0.1285 9 C3 3.2588 2.0624 2.2543 C.3 1 UNK -0.0193 10 C4 4.4478 2.0614 0.0422 C.3 1 UNK -0.0193 11 C5 1.9522 2.3423 0.1264 C.3 1 UNK -0.0193 12 C6 -1.6195 -0.4144 -0.2668 C.ar 1 UNK 0.0159 13 C7 1.4954 -2.2681 -0.1616 C.3 1 UNK 0.1204 14 C8 -1.3926 0.5325 -1.4097 C.3 1 UNK -0.0142 15 C9 -0.7436 -1.4778 -0.0238 C.ar 1 UNK 0.1256 16 C10 -2.7818 -0.2921 0.5051 C.ar 1 UNK 0.0401 17 C11 -1.9988 1.8960 -1.1129 C.3 1 UNK 0.0284 18 C12 -3.4222 1.8106 -0.5977 C.2 1 UNK 0.2175 19 C13 -1.0216 -2.3983 0.9877 C.ar 1 UNK -0.0195 20 C14 -3.0701 -1.2243 1.5047 C.ar 1 UNK -0.0400 21 C15 -2.1837 -2.2730 1.7487 C.ar 1 UNK -0.0565 22 H 3.5671 -1.7464 -2.6197 H 1 UNK 0.2102 23 H1 2.1578 -0.0553 1.1849 H 1 UNK 0.2020 24 H2 3.8245 -0.2205 1.1252 H 1 UNK 0.2020 25 H3 -4.5526 0.7421 0.7217 H 1 UNK 0.1548 26 H4 3.8156 0.0798 -1.2029 H 1 UNK 0.0841 27 H5 2.0575 0.2336 -1.1265 H 1 UNK 0.0841 28 H6 3.5954 -2.1835 -0.2893 H 1 UNK 0.0681 29 H7 4.1067 1.5842 2.6986 H 1 UNK 0.0287 30 H8 2.3691 1.7568 2.7642 H 1 UNK 0.0287 31 H9 3.3672 3.1241 2.3312 H 1 UNK 0.0287 32 H10 5.2859 1.5832 0.5045 H 1 UNK 0.0287 33 H11 4.5722 3.1231 0.0894 H 1 UNK 0.0287 34 H12 4.3821 1.7551 -0.9809 H 1 UNK 0.0287 35 H13 1.0617 2.0584 0.6474 H 1 UNK 0.0287 36 H14 1.8797 2.0368 -0.8965 H 1 UNK 0.0287 37 H15 2.0698 3.4048 0.1738 H 1 UNK 0.0287 38 H16 1.4364 -3.3275 -0.2994 H 1 UNK 0.0725 39 H17 1.5019 -2.0519 0.8863 H 1 UNK 0.0725 40 H18 -1.8463 0.1319 -2.2921 H 1 UNK 0.0319 41 H19 -0.3387 0.6504 -1.5522 H 1 UNK 0.0319 42 H20 -1.9959 2.4740 -2.0134 H 1 UNK 0.0362 43 H21 -1.4069 2.3499 -0.3458 H 1 UNK 0.0362 44 H22 -0.3659 -3.1734 1.1730 H 1 UNK 0.0654 45 H23 -3.9354 -1.1373 2.0603 H 1 UNK 0.0636 46 H24 -2.3880 -2.9574 2.4936 H 1 UNK 0.0619 @BOND 1 1 13 1 2 1 15 1 3 2 8 1 4 3 18 2 5 4 6 1 6 4 7 1 7 5 16 1 8 5 18 am 9 6 9 1 10 6 10 1 11 6 11 1 12 7 8 1 13 8 13 1 14 12 14 1 15 12 15 ar 16 12 16 ar 17 14 17 1 18 15 19 ar 19 16 20 ar 20 17 18 1 21 19 21 ar 22 20 21 ar 23 2 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 11 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 17 42 1 44 17 43 1 45 19 44 1 46 20 45 1 47 21 46 1 @MOLECULE FDBD00392 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.6972 -0.2658 -0.8208 O.co2 1 UNK -0.5452 2 O1 -6.6100 -2.0283 0.1282 O.co2 1 UNK -0.5452 3 C 4.5608 0.0576 -0.6451 C.3 1 UNK -0.0099 4 C1 5.5198 -1.1479 -0.4457 C.3 1 UNK -0.0436 5 C2 4.7840 -2.4758 -0.4581 C.3 1 UNK -0.0486 6 C3 3.2821 -0.0840 0.2139 C.2 1 UNK -0.0427 7 C4 3.7613 -2.5156 0.6673 C.3 1 UNK -0.0314 8 C5 2.9455 -1.2481 0.8242 C.2 1 UNK -0.0689 9 C6 4.1723 0.1491 -2.1388 C.3 1 UNK -0.0558 10 C7 5.3776 1.3186 -0.2709 C.3 1 UNK -0.0558 11 C8 2.4500 1.1048 0.3034 C.2 1 UNK -0.0579 12 C9 1.7483 -1.4601 1.7219 C.3 1 UNK -0.0432 13 C10 1.1088 1.0688 0.2474 C.2 1 UNK -0.0586 14 C11 0.2078 2.2189 0.3292 C.2 1 UNK -0.0504 15 C12 0.8361 3.5843 0.4915 C.3 1 UNK -0.0397 16 C13 -1.1390 2.1336 0.2680 C.2 1 UNK -0.0588 17 C14 -1.9641 0.9482 0.1183 C.2 1 UNK -0.0613 18 C15 -3.3067 1.0034 0.0712 C.2 1 UNK -0.0588 19 C16 -4.2296 -0.1289 -0.0712 C.2 1 UNK -0.0488 20 C17 -3.6224 -1.5021 -0.2018 C.3 1 UNK -0.0397 21 C18 -5.5516 0.1350 -0.0979 C.2 1 UNK -0.0364 22 C19 -6.6335 -0.8657 -0.2342 C.2 1 UNK 0.0648 23 H 6.0185 -1.0393 0.4947 H 1 UNK 0.0274 24 H1 6.2159 -1.1511 -1.2583 H 1 UNK 0.0274 25 H2 5.4871 -3.2715 -0.3260 H 1 UNK 0.0269 26 H3 4.2794 -2.5885 -1.3949 H 1 UNK 0.0269 27 H4 4.2819 -2.6931 1.5851 H 1 UNK 0.0310 28 H5 3.0689 -3.2930 0.4202 H 1 UNK 0.0310 29 H6 3.6064 -0.7163 -2.4138 H 1 UNK 0.0238 30 H7 5.0590 0.1998 -2.7355 H 1 UNK 0.0238 31 H8 3.5827 1.0271 -2.3008 H 1 UNK 0.0238 32 H9 5.6547 1.2707 0.7615 H 1 UNK 0.0238 33 H10 4.7831 2.1919 -0.4405 H 1 UNK 0.0238 34 H11 6.2595 1.3646 -0.8751 H 1 UNK 0.0238 35 H12 2.9124 2.0206 0.4154 H 1 UNK 0.0621 36 H13 1.1999 -0.5453 1.8071 H 1 UNK 0.0275 37 H14 2.0796 -1.7690 2.6913 H 1 UNK 0.0275 38 H15 1.1177 -2.2162 1.3029 H 1 UNK 0.0275 39 H16 0.6714 0.1407 0.1360 H 1 UNK 0.0620 40 H17 1.9010 3.4854 0.5231 H 1 UNK 0.0278 41 H18 0.4921 4.0293 1.4017 H 1 UNK 0.0278 42 H19 0.5599 4.2046 -0.3354 H 1 UNK 0.0278 43 H20 -1.6484 3.0285 0.3367 H 1 UNK 0.0620 44 H21 -1.5024 0.0281 0.0453 H 1 UNK 0.0618 45 H22 -3.7331 1.9405 0.1427 H 1 UNK 0.0620 46 H23 -2.5564 -1.4274 -0.1475 H 1 UNK 0.0278 47 H24 -3.9026 -1.9280 -1.1426 H 1 UNK 0.0278 48 H25 -3.9771 -2.1259 0.5919 H 1 UNK 0.0278 49 H26 -5.8346 1.1240 -0.0159 H 1 UNK 0.0638 @BOND 1 1 22 ar 2 2 22 ar 3 3 4 1 4 3 6 1 5 3 9 1 6 3 10 1 7 4 5 1 8 5 7 1 9 6 8 2 10 6 11 1 11 7 8 1 12 8 12 1 13 11 13 2 14 13 14 1 15 14 15 1 16 14 16 2 17 16 17 1 18 17 18 2 19 18 19 1 20 19 20 1 21 19 21 2 22 21 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 7 27 1 28 7 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 13 39 1 40 15 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 @MOLECULE FDBD00393 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.7772 1.7921 0.7310 Cl 1 UNK -0.0815 2 S -4.4850 -1.2855 -0.2154 S.O2 1 UNK 0.0574 3 O 0.7238 -1.7093 -0.6592 O.2 1 UNK -0.2695 4 O1 -5.6289 -0.4202 -0.4879 O.2 1 UNK -0.1532 5 O2 -4.0731 -2.2921 -1.1877 O.2 1 UNK -0.1532 6 N 1.7379 0.3733 -0.2363 N.am 1 UNK -0.2485 7 N1 0.2858 2.2204 0.3224 N.pl3 1 UNK -0.3250 8 N2 -4.7755 -2.0739 1.2846 N.3 1 UNK -0.2035 9 C 1.5082 1.8271 -0.3578 C.3 1 UNK 0.0921 10 C1 -0.8286 1.4068 0.2088 C.ar 1 UNK 0.0422 11 C2 -0.7035 0.0683 -0.1797 C.ar 1 UNK 0.0600 12 C3 0.6502 -0.5134 -0.3866 C.2 1 UNK 0.2541 13 C4 3.0940 -0.1162 -0.1002 C.ar 1 UNK 0.0413 14 C5 1.4393 2.2768 -1.8212 C.3 1 UNK -0.0294 15 C6 -1.8383 -0.7441 -0.3085 C.ar 1 UNK -0.0200 16 C7 -2.1050 1.9077 0.4992 C.ar 1 UNK -0.0198 17 C8 -3.1026 -0.2233 -0.0376 C.ar 1 UNK 0.1241 18 C9 3.6252 -0.3942 1.1560 C.ar 1 UNK -0.0290 19 C10 -3.2360 1.1002 0.3719 C.ar 1 UNK 0.0690 20 C11 3.8601 -0.3049 -1.2469 C.ar 1 UNK -0.0399 21 C12 4.9336 -0.8646 1.2665 C.ar 1 UNK -0.0571 22 C13 2.8216 -0.1997 2.4007 C.3 1 UNK -0.0379 23 C14 5.1684 -0.7757 -1.1364 C.ar 1 UNK -0.0600 24 C15 5.7054 -1.0554 0.1203 C.ar 1 UNK -0.0614 25 H 0.2508 3.0487 0.8533 H 1 UNK 0.1479 26 H1 -5.5791 -2.6953 1.1921 H 1 UNK 0.1442 27 H2 -4.9662 -1.3764 2.0040 H 1 UNK 0.1442 28 H3 2.3444 2.3081 0.1052 H 1 UNK 0.0709 29 H4 0.6073 1.8047 -2.3006 H 1 UNK 0.0264 30 H5 2.3435 2.0005 -2.3222 H 1 UNK 0.0264 31 H6 1.3189 3.3392 -1.8626 H 1 UNK 0.0264 32 H7 -1.7379 -1.7278 -0.6039 H 1 UNK 0.0646 33 H8 -2.2097 2.8859 0.8110 H 1 UNK 0.0651 34 H9 3.4614 -0.0971 -2.1758 H 1 UNK 0.0636 35 H10 5.3307 -1.0715 2.1963 H 1 UNK 0.0621 36 H11 1.8482 0.1628 2.1438 H 1 UNK 0.0278 37 H12 3.3111 0.5105 3.0339 H 1 UNK 0.0278 38 H13 2.7301 -1.1331 2.9157 H 1 UNK 0.0278 39 H14 5.7392 -0.9171 -1.9845 H 1 UNK 0.0618 40 H15 6.6735 -1.4034 0.2020 H 1 UNK 0.0618 @BOND 1 1 19 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 17 1 6 3 12 2 7 6 9 1 8 6 12 am 9 6 13 1 10 7 9 1 11 7 10 1 12 9 14 1 13 10 11 ar 14 10 16 ar 15 11 12 1 16 11 15 ar 17 13 18 ar 18 13 20 ar 19 15 17 ar 20 16 19 ar 21 17 19 ar 22 18 21 ar 23 18 22 1 24 20 23 ar 25 21 24 ar 26 23 24 ar 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 14 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 24 40 1 @MOLECULE FDBD00394 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4763 -3.4228 1.2925 S.2 1 UNK 0.0067 2 O -0.7762 -1.4178 1.3389 O.3 1 UNK -0.4350 3 N -2.4291 -1.2537 -0.4240 N.am 1 UNK -0.2682 4 C 2.4469 0.1672 0.5702 C.ar 1 UNK -0.0144 5 C1 2.8700 -0.6266 -0.5224 C.ar 1 UNK -0.0177 6 C2 -2.3539 0.1882 -0.4963 C.ar 1 UNK 0.0369 7 C3 0.4138 -1.1594 0.7311 C.ar 1 UNK 0.1313 8 C4 1.2161 -0.1125 1.1861 C.ar 1 UNK -0.0115 9 C5 -2.3567 0.8967 0.6766 C.ar 1 UNK -0.0373 10 C6 -2.2839 2.2879 0.6061 C.ar 1 UNK -0.0487 11 C7 2.0499 -1.6766 -0.9669 C.ar 1 UNK -0.0506 12 C8 0.8301 -1.9401 -0.3432 C.ar 1 UNK -0.0187 13 C9 3.2672 1.2169 1.0148 C.ar 1 UNK -0.0539 14 C10 -2.2830 0.7702 -1.7349 C.ar 1 UNK -0.0402 15 C11 4.1008 -0.3472 -1.1383 C.ar 1 UNK -0.0540 16 C12 -1.9067 -1.9780 0.6608 C.2 1 UNK 0.2402 17 C13 -2.2105 2.9202 -0.6351 C.ar 1 UNK -0.0587 18 C14 -2.2099 2.1614 -1.8055 C.ar 1 UNK -0.0598 19 C15 -3.0138 -1.9531 -1.5751 C.3 1 UNK 0.0090 20 C16 4.4870 1.4804 0.3908 C.ar 1 UNK -0.0612 21 C17 4.9029 0.6998 -0.6837 C.ar 1 UNK -0.0612 22 C18 -2.2848 3.0989 1.8575 C.3 1 UNK -0.0397 23 H 0.9018 0.4623 1.9835 H 1 UNK 0.0660 24 H1 -2.4112 0.4142 1.5872 H 1 UNK 0.0639 25 H2 2.3527 -2.2592 -1.7631 H 1 UNK 0.0625 26 H3 0.2361 -2.7144 -0.6787 H 1 UNK 0.0654 27 H4 2.9646 1.7993 1.8112 H 1 UNK 0.0624 28 H5 -2.2837 0.1951 -2.5918 H 1 UNK 0.0636 29 H6 4.4152 -0.9223 -1.9354 H 1 UNK 0.0624 30 H7 -2.1566 3.9495 -0.6874 H 1 UNK 0.0620 31 H8 -2.1554 2.6293 -2.7237 H 1 UNK 0.0618 32 H9 -3.3544 -1.2362 -2.2926 H 1 UNK 0.0433 33 H10 -3.8393 -2.5502 -1.2480 H 1 UNK 0.0433 34 H11 -2.2738 -2.5826 -2.0235 H 1 UNK 0.0433 35 H12 5.0812 2.2546 0.7262 H 1 UNK 0.0618 36 H13 5.8053 0.8956 -1.1445 H 1 UNK 0.0618 37 H14 -2.3460 2.4478 2.7044 H 1 UNK 0.0278 38 H15 -3.1266 3.7594 1.8539 H 1 UNK 0.0278 39 H16 -1.3825 3.6714 1.9122 H 1 UNK 0.0278 @BOND 1 1 16 2 2 2 7 1 3 2 16 1 4 3 6 1 5 3 16 1 6 3 19 1 7 4 5 ar 8 4 8 ar 9 4 13 ar 10 5 11 ar 11 5 15 ar 12 6 9 ar 13 6 14 ar 14 7 8 ar 15 7 12 ar 16 9 10 ar 17 10 17 ar 18 10 22 1 19 11 12 ar 20 13 20 ar 21 14 18 ar 22 15 21 ar 23 17 18 ar 24 20 21 ar 25 8 23 1 26 9 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 @MOLECULE FDBD00395 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.1861 -0.9001 1.1708 C.3 1 UNK 0.0000 2 C1 3.1844 0.9017 -1.1710 C.3 1 UNK 0.0000 3 C2 4.4439 0.7113 -0.3028 C.3 1 UNK 0.0000 4 C3 4.4457 -0.7059 0.3037 C.3 1 UNK 0.0000 5 C4 1.9193 0.7050 -0.3117 C.3 1 UNK 0.0000 6 C5 1.9210 -0.7068 0.3107 C.3 1 UNK 0.0000 7 N 0.7339 -0.8770 1.1605 N.3 1 UNK 0.0000 8 N1 0.7322 0.8721 -1.1622 N.3 1 UNK 0.0000 9 C6 -2.4399 0.5885 0.4427 C.2 1 UNK 0.0000 10 C7 -2.4411 -0.5880 -0.4425 C.2 1 UNK 0.0000 11 Pt -0.3660 0.0000 -0.0006 Pt 1 UNK 0.0000 12 O -1.2886 1.1195 0.8446 O.3 1 UNK 0.0000 13 O1 -1.2909 -1.1229 -0.8422 O.3 1 UNK 0.0000 14 O2 -3.4952 -1.0780 -0.8136 O.2 1 UNK 0.0000 15 O3 -3.4930 1.0821 0.8119 O.2 1 UNK 0.0000 16 H 3.1881 -0.1829 1.9648 H 1 UNK 0.0000 17 H1 3.1876 -1.8900 1.5770 H 1 UNK 0.0000 18 H2 3.1890 0.1843 -1.9648 H 1 UNK 0.0000 19 H3 3.1834 1.8914 -1.5776 H 1 UNK 0.0000 20 H4 4.4461 1.4355 0.4848 H 1 UNK 0.0000 21 H5 5.3159 0.8388 -0.9096 H 1 UNK 0.0000 22 H6 4.4507 -1.4301 -0.4840 H 1 UNK 0.0000 23 H7 5.3175 -0.8308 0.9113 H 1 UNK 0.0000 24 H8 1.9043 1.4293 0.4757 H 1 UNK 0.0000 25 H9 1.9084 -1.4311 -0.4767 H 1 UNK 0.0000 26 H10 0.8163 -0.4137 2.0655 H 1 UNK 0.0000 27 H11 0.8149 0.4060 -2.0657 H 1 UNK 0.0000 @BOND 1 1 4 1 2 2 3 1 3 3 4 1 4 5 2 1 5 5 6 1 6 8 5 1 7 6 1 1 8 7 6 1 9 11 7 1 10 9 10 1 11 12 9 1 12 9 15 2 13 10 13 1 14 11 8 1 15 11 12 1 16 13 11 1 17 10 14 2 18 1 16 1 19 1 17 1 20 2 18 1 21 2 19 1 22 3 20 1 23 3 21 1 24 4 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 @MOLECULE FDBD00396 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5524 -1.3311 -0.1336 O.3 1 UNK -0.4763 2 O1 -1.6824 0.1783 -1.7485 O.2 1 UNK -0.2702 3 N -5.3488 -1.4112 0.4884 N.4 1 UNK 0.2359 4 N1 -1.6487 -1.1759 0.1335 N.am 1 UNK -0.3063 5 N2 2.9167 0.8907 0.0711 N.ar 1 UNK -0.2129 6 C -4.0135 -0.8623 0.6866 C.3 1 UNK -0.0160 7 C1 -2.9782 -1.7192 -0.0271 C.3 1 UNK 0.0520 8 C2 -6.2640 -0.9305 1.5255 C.3 1 UNK -0.0348 9 C3 -5.8588 -1.0619 -0.8390 C.3 1 UNK -0.0348 10 C4 0.2796 0.1833 -0.4642 C.ar 1 UNK 0.0509 11 C5 -6.4232 0.5790 1.4605 C.3 1 UNK -0.0245 12 C6 -7.2229 -1.6841 -1.0844 C.3 1 UNK -0.0245 13 C7 0.6101 1.5235 -0.2225 C.ar 1 UNK 0.0127 14 C8 -1.0842 -0.2520 -0.7498 C.2 1 UNK 0.2450 15 C9 1.9592 1.8371 0.0445 C.ar 1 UNK 0.0755 16 C10 1.2640 -0.7941 -0.4376 C.ar 1 UNK 0.0127 17 C11 5.8256 -2.0431 0.1224 C.3 1 UNK -0.0188 18 C12 2.5560 -0.3911 -0.1674 C.ar 1 UNK 0.2160 19 C13 4.8654 -0.8622 0.1491 C.3 1 UNK 0.0912 20 C14 7.2561 -1.6132 0.4346 C.3 1 UNK -0.0528 21 C15 -0.3635 2.5367 -0.2423 C.ar 1 UNK -0.0518 22 C16 2.2870 3.1685 0.2846 C.ar 1 UNK -0.0356 23 C17 -0.0077 3.8601 0.0013 C.ar 1 UNK -0.0611 24 C18 1.3193 4.1761 0.2649 C.ar 1 UNK -0.0597 25 C19 8.2043 -2.8015 0.4494 C.3 1 UNK -0.0652 26 H -5.2874 -2.4271 0.5555 H 1 UNK 0.2034 27 H1 -1.1133 -1.4719 0.9048 H 1 UNK 0.1492 28 H2 -3.7927 -0.8407 1.7333 H 1 UNK 0.0830 29 H3 -3.9817 0.1287 0.2844 H 1 UNK 0.0830 30 H4 -3.0026 -2.7081 0.3809 H 1 UNK 0.0515 31 H5 -3.2135 -1.7354 -1.0708 H 1 UNK 0.0515 32 H6 -5.8759 -1.1996 2.4856 H 1 UNK 0.0812 33 H7 -7.2221 -1.3796 1.3668 H 1 UNK 0.0812 34 H8 -5.1744 -1.4176 -1.5806 H 1 UNK 0.0812 35 H9 -5.9565 0.0021 -0.8953 H 1 UNK 0.0812 36 H10 -5.4729 1.0450 1.6174 H 1 UNK 0.0281 37 H11 -7.1067 0.8986 2.2192 H 1 UNK 0.0281 38 H12 -6.8021 0.8566 0.4991 H 1 UNK 0.0281 39 H13 -7.1435 -2.7498 -1.0316 H 1 UNK 0.0281 40 H14 -7.5751 -1.4003 -2.0541 H 1 UNK 0.0281 41 H15 -7.9108 -1.3404 -0.3404 H 1 UNK 0.0281 42 H16 1.0384 -1.7857 -0.6133 H 1 UNK 0.0678 43 H17 5.8015 -2.4879 -0.8505 H 1 UNK 0.0298 44 H18 5.5161 -2.7422 0.8709 H 1 UNK 0.0298 45 H19 4.8835 -0.4060 1.1168 H 1 UNK 0.0697 46 H20 5.1584 -0.1394 -0.5834 H 1 UNK 0.0697 47 H21 7.2756 -1.1409 1.3945 H 1 UNK 0.0264 48 H22 7.5776 -0.9366 -0.3294 H 1 UNK 0.0264 49 H23 -1.3482 2.2981 -0.4386 H 1 UNK 0.0624 50 H24 3.2689 3.4174 0.4820 H 1 UNK 0.0639 51 H25 -0.7250 4.6019 -0.0138 H 1 UNK 0.0618 52 H26 1.5903 5.1553 0.4462 H 1 UNK 0.0618 53 H27 7.8995 -3.4915 1.2083 H 1 UNK 0.0230 54 H28 9.1982 -2.4622 0.6542 H 1 UNK 0.0230 55 H29 8.1825 -3.2871 -0.5038 H 1 UNK 0.0230 @BOND 1 1 18 1 2 1 19 1 3 2 14 2 4 3 6 1 5 3 8 1 6 3 9 1 7 4 7 1 8 4 14 am 9 5 15 ar 10 5 18 ar 11 6 7 1 12 8 11 1 13 9 12 1 14 10 13 ar 15 10 14 1 16 10 16 ar 17 13 15 ar 18 13 21 ar 19 15 22 ar 20 16 18 ar 21 17 19 1 22 17 20 1 23 20 25 1 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 3 26 1 28 4 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 9 35 1 37 11 36 1 38 11 37 1 39 11 38 1 40 12 39 1 41 12 40 1 42 12 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 22 50 1 52 23 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 @MOLECULE FDBD00397 88 91 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5705 -1.8250 0.2342 O.3 1 UNK -0.4499 2 O1 1.3293 -2.4136 -1.8723 O.2 1 UNK -0.2452 3 O2 1.9174 2.6097 1.8562 O.3 1 UNK -0.4646 4 O3 3.2366 3.8615 0.4235 O.2 1 UNK -0.2452 5 O4 7.4149 -1.5636 1.2526 O.2 1 UNK -0.3961 6 O5 5.6338 -1.4891 2.5339 O.2 1 UNK -0.1300 7 N -1.9520 -3.5448 -0.0930 N.4 1 UNK 0.2359 8 N1 0.4245 1.8634 -2.2943 N.pl3 1 UNK -0.3207 9 N2 6.2107 -1.2657 1.4422 N.4 1 UNK 0.0060 10 C 0.4433 -3.2047 0.5932 C.3 1 UNK 0.1474 11 C1 -0.5551 -3.8234 -0.4029 C.3 1 UNK 0.0082 12 C2 -2.3211 -2.2001 -0.5391 C.3 1 UNK -0.0311 13 C3 -3.5638 -1.7146 0.2160 C.3 1 UNK -0.0017 14 C4 -4.0131 -0.2975 -0.2276 C.3 1 UNK 0.0140 15 C5 1.9772 0.6461 -0.2593 C.3 1 UNK 0.0507 16 C6 1.8321 -3.8424 0.4933 C.3 1 UNK -0.0200 17 C7 -0.0747 -3.2678 2.0330 C.3 1 UNK -0.0200 18 C8 1.0970 -0.1429 -1.2338 C.2 1 UNK 0.0652 19 C9 -2.8265 -4.5425 -0.7121 C.3 1 UNK -0.0430 20 C10 -5.4857 -0.0187 0.0583 C.ar 1 UNK -0.0398 21 C11 -3.1264 0.8202 0.3066 C.ar 1 UNK -0.0398 22 C12 1.7989 2.1620 -0.3905 C.2 1 UNK 0.0651 23 C13 1.0224 -1.5978 -1.0227 C.2 1 UNK 0.3382 24 C14 0.3929 0.4811 -2.2051 C.2 1 UNK 0.0157 25 C15 3.4199 0.2805 -0.4596 C.ar 1 UNK -0.0329 26 C16 1.0680 2.6976 -1.3942 C.2 1 UNK 0.0157 27 C17 -6.2035 0.8496 -0.7643 C.ar 1 UNK -0.0580 28 C18 -2.9684 1.9959 -0.4272 C.ar 1 UNK -0.0580 29 C19 -6.1142 -0.6317 1.1421 C.ar 1 UNK -0.0580 30 C20 -2.4724 0.6680 1.5291 C.ar 1 UNK -0.0580 31 C21 -0.4581 -0.2033 -3.2405 C.3 1 UNK -0.0260 32 C22 4.1387 -0.3171 0.5756 C.ar 1 UNK -0.0275 33 C23 4.0410 0.5386 -1.6816 C.ar 1 UNK -0.0575 34 C24 2.4177 2.9916 0.6563 C.2 1 UNK 0.3373 35 C25 0.8713 4.1691 -1.6411 C.3 1 UNK -0.0260 36 C26 5.4786 -0.6569 0.3888 C.ar 1 UNK 0.1219 37 C27 -7.5497 1.1046 -0.5031 C.ar 1 UNK -0.0615 38 C28 -2.1567 3.0194 0.0617 C.ar 1 UNK -0.0615 39 C29 -7.4605 -0.3767 1.4033 C.ar 1 UNK -0.0615 40 C30 -1.6605 1.6916 2.0180 C.ar 1 UNK -0.0615 41 C31 5.3809 0.1989 -1.8685 C.ar 1 UNK -0.0593 42 C32 -8.1782 0.4915 0.5807 C.ar 1 UNK -0.0617 43 C33 -1.5027 2.8673 1.2843 C.ar 1 UNK -0.0617 44 C34 6.0996 -0.3988 -0.8332 C.ar 1 UNK -0.0316 45 C35 2.4264 3.3307 2.9830 C.3 1 UNK 0.0820 46 H 7.9115 -1.9658 1.9378 H 1 UNK 0.3292 47 H1 -2.0692 -3.5942 0.9190 H 1 UNK 0.2032 48 H2 -0.0439 2.2831 -3.0517 H 1 UNK 0.1516 49 H3 -0.3427 -3.4351 -1.3771 H 1 UNK 0.0854 50 H4 -0.4313 -4.8847 -0.3462 H 1 UNK 0.0854 51 H5 -2.5306 -2.2208 -1.5882 H 1 UNK 0.0815 52 H6 -1.5092 -1.5316 -0.3419 H 1 UNK 0.0815 53 H7 -3.3424 -1.6924 1.2626 H 1 UNK 0.0326 54 H8 -4.3625 -2.3921 -0.0030 H 1 UNK 0.0326 55 H9 -3.8925 -0.3013 -1.2908 H 1 UNK 0.0399 56 H10 1.6655 0.3791 0.7289 H 1 UNK 0.0451 57 H11 2.1771 -3.7891 -0.5181 H 1 UNK 0.0270 58 H12 1.7770 -4.8667 0.7979 H 1 UNK 0.0270 59 H13 2.5125 -3.3170 1.1304 H 1 UNK 0.0270 60 H14 -1.0444 -2.8183 2.0832 H 1 UNK 0.0270 61 H15 0.5969 -2.7397 2.6772 H 1 UNK 0.0270 62 H16 -0.1385 -4.2894 2.3446 H 1 UNK 0.0270 63 H17 -2.7152 -4.5035 -1.7756 H 1 UNK 0.0778 64 H18 -3.8436 -4.3357 -0.4521 H 1 UNK 0.0778 65 H19 -2.5598 -5.5175 -0.3611 H 1 UNK 0.0778 66 H20 -5.7385 1.3033 -1.5661 H 1 UNK 0.0620 67 H21 -3.4521 2.1085 -1.3319 H 1 UNK 0.0620 68 H22 -5.5832 -1.2740 1.7508 H 1 UNK 0.0620 69 H23 -2.5891 -0.2019 2.0720 H 1 UNK 0.0620 70 H24 -0.8990 0.5310 -3.8818 H 1 UNK 0.0290 71 H25 -1.2303 -0.7624 -2.7547 H 1 UNK 0.0290 72 H26 0.1499 -0.8651 -3.8212 H 1 UNK 0.0290 73 H27 3.6792 -0.5079 1.4798 H 1 UNK 0.0643 74 H28 3.5092 0.9809 -2.4475 H 1 UNK 0.0621 75 H29 0.2493 4.3065 -2.5008 H 1 UNK 0.0290 76 H30 1.8208 4.6324 -1.8101 H 1 UNK 0.0290 77 H31 0.4039 4.6146 -0.7879 H 1 UNK 0.0290 78 H32 -8.0807 1.7469 -1.1117 H 1 UNK 0.0618 79 H33 -2.0400 3.8893 -0.4812 H 1 UNK 0.0618 80 H34 -7.9255 -0.8304 2.2051 H 1 UNK 0.0618 81 H35 -1.1766 1.5790 2.9225 H 1 UNK 0.0618 82 H36 5.8404 0.3898 -2.7726 H 1 UNK 0.0618 83 H37 -9.1742 0.6802 0.7740 H 1 UNK 0.0618 84 H38 -0.9021 3.6246 1.6460 H 1 UNK 0.0618 85 H39 7.0910 -0.6501 -0.9714 H 1 UNK 0.0640 86 H40 1.9741 2.9586 3.8785 H 1 UNK 0.0661 87 H41 2.1985 4.3704 2.8737 H 1 UNK 0.0661 88 H42 3.4872 3.2021 3.0392 H 1 UNK 0.0661 @BOND 1 1 10 1 2 1 23 1 3 2 23 2 4 3 34 1 5 3 45 1 6 4 34 2 7 5 9 1 8 6 9 2 9 7 11 1 10 7 12 1 11 7 19 1 12 8 24 1 13 8 26 1 14 9 36 1 15 10 11 1 16 10 16 1 17 10 17 1 18 12 13 1 19 13 14 1 20 14 20 1 21 14 21 1 22 15 18 1 23 15 22 1 24 15 25 1 25 18 23 1 26 18 24 2 27 20 27 ar 28 20 29 ar 29 21 28 ar 30 21 30 ar 31 22 26 2 32 22 34 1 33 24 31 1 34 25 32 ar 35 25 33 ar 36 26 35 1 37 27 37 ar 38 28 38 ar 39 29 39 ar 40 30 40 ar 41 32 36 ar 42 33 41 ar 43 36 44 ar 44 37 42 ar 45 38 43 ar 46 39 42 ar 47 40 43 ar 48 41 44 ar 49 5 46 1 50 7 47 1 51 8 48 1 52 11 49 1 53 11 50 1 54 12 51 1 55 12 52 1 56 13 53 1 57 13 54 1 58 14 55 1 59 15 56 1 60 16 57 1 61 16 58 1 62 16 59 1 63 17 60 1 64 17 61 1 65 17 62 1 66 19 63 1 67 19 64 1 68 19 65 1 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-0.2352 7 N2 2.4221 2.1199 -0.5078 N.ar 1 UNK -0.2200 8 C 0.3443 0.8892 -0.6153 C.ar 1 UNK 0.0441 9 C1 -0.3341 2.0714 -0.2764 C.ar 1 UNK 0.0797 10 C2 -1.7430 -0.3357 -0.7205 C.ar 1 UNK 0.1628 11 C3 -2.4259 0.8282 -0.3856 C.ar 1 UNK 0.1641 12 C4 -0.3567 -0.3090 -0.8364 C.ar 1 UNK -0.0038 13 C5 1.7297 0.9839 -0.7150 C.ar 1 UNK 0.1340 14 C6 -1.7215 2.0160 -0.1673 C.ar 1 UNK 0.0098 15 C7 -2.0930 -2.6027 -0.0928 C.3 1 UNK 0.1130 16 C8 3.7861 -0.5763 -0.7298 C.ar 1 UNK 0.0335 17 C9 -4.3551 1.7494 0.6563 C.3 1 UNK 0.1130 18 C10 1.6683 3.1847 -0.1897 C.ar 1 UNK 0.1187 19 C11 -3.3264 -3.4670 0.0851 C.3 1 UNK 0.0814 20 C12 -5.6535 1.1760 1.1904 C.3 1 UNK 0.0814 21 C13 4.3592 -0.1864 0.4807 C.ar 1 UNK -0.0251 22 C14 4.5082 -1.3722 -1.6190 C.ar 1 UNK -0.0404 23 C15 5.6545 -0.5924 0.8017 C.ar 1 UNK 0.0264 24 C16 5.8034 -1.7783 -1.2979 C.ar 1 UNK -0.0589 25 C17 6.3766 -1.3882 -0.0876 C.ar 1 UNK -0.0462 26 C18 -5.5415 -3.4491 0.8700 C.3 1 UNK 0.0366 27 C19 -7.7846 0.4219 0.5477 C.3 1 UNK 0.0366 28 C20 6.2422 -0.1932 2.0414 C.1 1 UNK -0.0696 29 C21 6.7362 0.1422 3.0833 C.1 1 UNK -0.1139 30 H 1.9977 -0.8051 -1.6265 H 1 UNK 0.1536 31 H1 0.1569 -1.1690 -1.0847 H 1 UNK 0.0663 32 H2 -2.2419 2.8720 0.0806 H 1 UNK 0.0677 33 H3 -1.7677 -2.2416 0.8604 H 1 UNK 0.0720 34 H4 -1.3087 -3.1797 -0.5366 H 1 UNK 0.0720 35 H5 -4.5501 2.6773 0.1605 H 1 UNK 0.0720 36 H6 -3.6755 1.9189 1.4652 H 1 UNK 0.0720 37 H7 2.1710 4.0707 -0.0242 H 1 UNK 0.1048 38 H8 -3.6621 -3.8137 -0.8699 H 1 UNK 0.0593 39 H9 -3.0914 -4.3090 0.7022 H 1 UNK 0.0593 40 H10 -5.4611 0.2394 1.6707 H 1 UNK 0.0593 41 H11 -6.0827 1.8530 1.8991 H 1 UNK 0.0593 42 H12 3.8249 0.4024 1.1387 H 1 UNK 0.0648 43 H13 4.0841 -1.6606 -2.5145 H 1 UNK 0.0636 44 H14 6.3375 -2.3673 -1.9557 H 1 UNK 0.0619 45 H15 7.3350 -1.6884 0.1499 H 1 UNK 0.0630 46 H16 -6.2882 -2.8379 1.3325 H 1 UNK 0.0524 47 H17 -5.3396 -4.2968 1.4910 H 1 UNK 0.0524 48 H18 -5.8936 -3.7817 -0.0841 H 1 UNK 0.0524 49 H19 -8.4362 0.2885 -0.2905 H 1 UNK 0.0524 50 H20 -8.2430 1.0819 1.2543 H 1 UNK 0.0524 51 H21 -7.6010 -0.5249 1.0111 H 1 UNK 0.0524 52 H22 7.1451 0.4198 3.9457 H 1 UNK 0.1232 @BOND 1 1 10 1 2 1 15 1 3 2 11 1 4 2 17 1 5 3 19 1 6 3 26 1 7 4 20 1 8 4 27 1 9 5 13 1 10 5 16 1 11 6 9 ar 12 6 18 ar 13 7 13 ar 14 7 18 ar 15 8 9 ar 16 8 12 ar 17 8 13 ar 18 9 14 ar 19 10 11 ar 20 10 12 ar 21 11 14 ar 22 15 19 1 23 16 21 ar 24 16 22 ar 25 17 20 1 26 21 23 ar 27 22 24 ar 28 23 25 ar 29 23 28 1 30 24 25 ar 31 28 29 3 32 5 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 24 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 29 52 1 @MOLECULE FDBD00400 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2423 2.7414 -0.4539 Cl 1 UNK -0.1241 2 Cl1 3.0499 -3.1090 -0.0006 Cl 1 UNK -0.1241 3 P -0.8722 0.4645 0.7312 P.3 1 UNK 0.3458 4 O -1.7990 -0.8388 1.0568 O.3 1 UNK -0.3053 5 O1 -0.4506 1.1309 2.0186 O.2 1 UNK -0.2542 6 N 0.3915 -0.0904 -0.1919 N.3 1 UNK -0.2167 7 N1 -1.8290 1.4085 -0.2565 N.3 1 UNK -0.2325 8 C -2.5648 0.7183 -1.3177 C.3 1 UNK 0.0074 9 C1 -3.3865 -0.4345 -0.7388 C.3 1 UNK -0.0159 10 C2 -2.5107 -1.4543 -0.0133 C.3 1 UNK 0.0584 11 C3 1.2589 0.9219 -0.7905 C.3 1 UNK 0.0219 12 C4 1.2035 -1.1597 0.3851 C.3 1 UNK 0.0219 13 C5 2.1951 1.4935 0.2629 C.3 1 UNK 0.0358 14 C6 2.0716 -1.7924 -0.6915 C.3 1 UNK 0.0358 15 H -1.2259 2.1015 -0.6996 H 1 UNK 0.1326 16 H1 -1.8698 0.3306 -2.0330 H 1 UNK 0.0430 17 H2 -3.2284 1.4142 -1.7870 H 1 UNK 0.0430 18 H3 -3.9009 -0.9271 -1.5374 H 1 UNK 0.0300 19 H4 -4.0747 -0.0256 -0.0288 H 1 UNK 0.0300 20 H5 -3.1307 -2.2329 0.3796 H 1 UNK 0.0565 21 H6 -1.8041 -1.8565 -0.7089 H 1 UNK 0.0565 22 H7 0.6578 1.7092 -1.1951 H 1 UNK 0.0443 23 H8 1.8390 0.4717 -1.5688 H 1 UNK 0.0443 24 H9 0.5610 -1.9049 0.8056 H 1 UNK 0.0443 25 H10 1.8325 -0.7505 1.1479 H 1 UNK 0.0443 26 H11 1.6165 1.9282 1.0510 H 1 UNK 0.0442 27 H12 2.8070 0.7054 0.6495 H 1 UNK 0.0442 28 H13 1.4449 -2.1862 -1.4642 H 1 UNK 0.0442 29 H14 2.7253 -1.0472 -1.0943 H 1 UNK 0.0442 @BOND 1 1 13 1 2 2 14 1 3 3 4 1 4 3 5 2 5 3 6 1 6 3 7 1 7 4 10 1 8 6 11 1 9 6 12 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 13 1 14 12 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBD00401 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 Hg 2.7141 2.1522 -0.1535 Hg 1 UNK 0.0000 2 Cl 2.0871 1.7340 1.4607 Cl 1 UNK 0.0000 3 O 6.3916 0.3850 0.1473 O.3 1 UNK 0.0000 4 O1 2.3130 -0.9761 -1.5316 O.2 1 UNK 0.0000 5 N 3.0922 -1.1752 0.5677 N.am 1 UNK 0.0000 6 N1 0.8346 -1.1767 0.1232 N.am 1 UNK 0.0000 7 C 4.9607 0.3689 0.2009 C.3 1 UNK 0.0000 8 C1 4.4698 -1.0888 0.1165 C.3 1 UNK 0.0000 9 C2 4.3655 1.1788 -0.9685 C.3 1 UNK 0.0000 10 C3 2.0960 -1.1033 -0.3372 C.2 1 UNK 0.0000 11 C4 6.8795 1.7117 0.3727 C.3 1 UNK 0.0000 12 H 2.8881 -1.2851 1.5245 H 1 UNK 0.0000 13 H1 0.0778 -1.1282 -0.5046 H 1 UNK 0.0000 14 H2 0.6679 -1.2790 1.0881 H 1 UNK 0.0000 15 H3 4.6420 0.8122 1.1211 H 1 UNK 0.0000 16 H4 4.5326 -1.4258 -0.8971 H 1 UNK 0.0000 17 H5 5.0836 -1.7032 0.7416 H 1 UNK 0.0000 18 H6 5.0772 1.8878 -1.3370 H 1 UNK 0.0000 19 H7 4.0996 0.5565 -1.7973 H 1 UNK 0.0000 20 H8 7.9487 1.7105 0.3302 H 1 UNK 0.0000 21 H9 6.5612 2.0498 1.3367 H 1 UNK 0.0000 22 H10 6.4933 2.3665 -0.3803 H 1 UNK 0.0000 @BOND 1 1 2 1 2 9 1 1 3 7 3 1 4 3 11 1 5 10 4 2 6 8 5 1 7 5 10 am 8 10 6 am 9 7 8 1 10 7 9 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 11 20 1 20 11 21 1 21 11 22 1 @MOLECULE FDBD00402 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.4807 0.4421 2.2906 S.3 1 UNK -0.1308 2 S1 -3.3329 -2.8344 -0.9116 S.2 1 UNK -0.0604 3 O 0.9866 1.1693 -2.2754 O.2 1 UNK -0.2731 4 O1 2.8181 -1.6795 -1.9448 O.co2 1 UNK -0.5433 5 O2 4.4693 -0.1270 -2.2497 O.co2 1 UNK -0.5433 6 O3 -1.9549 2.1230 -1.4489 O.2 1 UNK -0.2683 7 O4 -3.4798 2.9290 1.1290 O.2 1 UNK -0.4086 8 N 2.1450 0.7806 -0.2573 N.am 1 UNK -0.2531 9 N1 -0.7591 1.4629 0.4603 N.am 1 UNK -0.2963 10 N2 -3.9095 1.6091 0.9669 N.2 1 UNK -0.0801 11 N3 -4.5409 -1.0275 0.4878 N.ar 1 UNK -0.2233 12 N4 -5.5948 -3.1438 0.4521 N.pl3 1 UNK -0.3375 13 C 1.7853 1.5661 0.9096 C.3 1 UNK 0.1041 14 C1 0.5465 2.0169 0.1059 C.3 1 UNK 0.1286 15 C2 1.2209 1.2976 -1.0966 C.2 1 UNK 0.2438 16 C3 3.1499 -0.1349 -0.2725 C.2 1 UNK 0.0638 17 C4 3.1833 -0.2193 2.2685 C.3 1 UNK 0.0224 18 C5 3.6938 -0.5979 0.8794 C.2 1 UNK -0.0149 19 C6 3.5746 -0.6213 -1.5964 C.2 1 UNK 0.0862 20 C7 -1.8685 1.5784 -0.3601 C.2 1 UNK 0.2684 21 C8 4.8101 -1.5226 0.9474 C.2 1 UNK -0.0631 22 C9 -3.0986 0.9260 0.2165 C.2 1 UNK 0.1896 23 C10 5.3205 -1.9579 2.0928 C.2 1 UNK -0.0984 24 C11 -3.4144 -0.4800 -0.0572 C.ar 1 UNK 0.1067 25 C12 -2.6281 -1.2726 -0.8375 C.ar 1 UNK 0.0067 26 C13 -4.6034 -2.2824 0.1012 C.ar 1 UNK 0.1562 27 H -3.9813 3.5243 1.6506 H 1 UNK 0.3278 28 H1 -0.8534 0.9881 1.3176 H 1 UNK 0.1499 29 H2 -5.5786 -4.0724 0.1254 H 1 UNK 0.1442 30 H3 -6.3290 -2.8390 1.0329 H 1 UNK 0.1442 31 H4 2.3980 2.3041 1.3838 H 1 UNK 0.0644 32 H5 0.2366 3.0410 0.1152 H 1 UNK 0.0622 33 H6 3.2111 -1.0933 2.8852 H 1 UNK 0.0426 34 H7 3.8200 0.5629 2.6258 H 1 UNK 0.0426 35 H8 5.2264 -1.8573 0.0644 H 1 UNK 0.0615 36 H9 4.9223 -1.6384 2.9897 H 1 UNK 0.0535 37 H10 6.1155 -2.6159 2.0865 H 1 UNK 0.0535 38 H11 -1.7553 -0.9822 -1.3053 H 1 UNK 0.0716 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 19 ar 7 5 19 ar 8 6 20 2 9 7 10 1 10 8 13 1 11 8 15 am 12 8 16 1 13 9 14 1 14 9 20 am 15 10 22 2 16 11 24 ar 17 11 26 ar 18 12 26 1 19 13 14 1 20 14 15 1 21 16 18 2 22 16 19 1 23 17 18 1 24 18 21 1 25 20 22 1 26 21 23 2 27 22 24 1 28 24 25 ar 29 7 27 1 30 9 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 17 33 1 36 17 34 1 37 21 35 1 38 23 36 1 39 23 37 1 40 25 38 1 @MOLECULE FDBD00403 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7372 -1.1253 0.0000 N.pl3 1 UNK -0.2894 2 N1 -0.6615 1.1693 0.0000 N.pl3 1 UNK -0.2894 3 N2 1.3504 -0.0414 0.0000 N.pl3 1 UNK -0.1299 4 C 0.0483 -0.0026 0.0000 C.cat 1 UNK 0.3740 5 H -1.7180 -1.0399 0.0000 H 1 UNK 0.2546 6 H1 -0.3208 -2.0174 0.0000 H 1 UNK 0.2546 7 H2 -1.6458 1.1486 0.0000 H 1 UNK 0.2546 8 H3 -0.1873 2.0320 0.0000 H 1 UNK 0.2546 9 H4 1.8170 -0.9083 0.0000 H 1 UNK 0.3062 @BOND 1 1 4 1 2 2 4 1 3 3 4 2 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 @MOLECULE FDBD00404 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.2164 2.7826 0.3610 F 1 UNK -0.2396 2 O 2.8091 2.5240 0.2325 O.2 1 UNK -0.2960 3 O1 5.1624 1.4595 0.6808 O.co2 1 UNK -0.5489 4 O2 5.5985 -0.2899 -0.7262 O.co2 1 UNK -0.5489 5 N 1.5285 -1.3112 -0.2906 N.4 1 UNK 0.2410 6 N1 -3.1274 0.1877 0.0112 N.4 1 UNK 0.2470 7 N2 -5.8815 -0.5181 -0.2456 N.4 1 UNK 0.2345 8 C 1.1463 -2.7265 -0.4863 C.3 1 UNK -0.0202 9 C1 1.6920 -3.7953 0.4013 C.3 1 UNK -0.0046 10 C2 0.2424 -3.4159 0.4810 C.3 1 UNK -0.0046 11 C3 0.5507 -0.2889 -0.1261 C.3 1 UNK -0.0055 12 C4 2.8698 -0.9817 -0.2685 C.3 1 UNK -0.0164 13 C5 0.9660 1.0479 0.0569 C.3 1 UNK 0.0641 14 C6 -0.8289 -0.5519 -0.1380 C.3 1 UNK 0.0367 15 C7 -1.7586 0.4786 0.0260 C.3 1 UNK 0.0165 16 C8 -3.9592 0.8291 -1.0161 C.3 1 UNK 0.0097 17 C9 -3.5988 -1.1171 0.4878 C.3 1 UNK 0.0097 18 C10 3.3692 0.2493 -0.1019 C.3 1 UNK 0.0970 19 C11 2.4163 1.3744 0.0768 C.2 1 UNK 0.1554 20 C12 -5.4277 0.8278 -0.5931 C.3 1 UNK 0.0077 21 C13 -5.0808 -1.0498 0.8559 C.3 1 UNK 0.0077 22 C14 0.0335 2.0797 0.2209 C.3 1 UNK -0.0017 23 C15 -1.3285 1.7904 0.2047 C.3 1 UNK 0.1442 24 C16 4.8232 0.4153 -0.1046 C.2 1 UNK 0.0571 25 H 0.5092 -1.2888 -0.2587 H 1 UNK 0.2039 26 H1 -3.3337 0.7458 0.8396 H 1 UNK 0.2042 27 H2 -5.7842 -1.1271 -1.0580 H 1 UNK 0.2018 28 H3 -6.8592 -0.4767 0.0422 H 1 UNK 0.2018 29 H4 1.1321 -2.5567 -1.5427 H 1 UNK 0.0851 30 H5 2.3569 -3.5404 1.1999 H 1 UNK 0.0322 31 H6 2.2289 -4.7078 0.2465 H 1 UNK 0.0322 32 H7 -0.5080 -4.0906 0.1252 H 1 UNK 0.0322 33 H8 -0.4155 -3.0973 1.2624 H 1 UNK 0.0322 34 H9 0.5892 -1.3486 -0.2692 H 1 UNK 0.0860 35 H10 3.2585 -1.3190 -1.2066 H 1 UNK 0.0825 36 H11 3.1544 -1.4250 0.6629 H 1 UNK 0.0825 37 H12 0.0557 0.4879 0.0057 H 1 UNK 0.0434 38 H13 -1.0116 -1.2547 0.6479 H 1 UNK 0.0376 39 H14 -1.0004 -0.8658 -1.1464 H 1 UNK 0.0376 40 H15 -0.8998 1.1090 -0.0734 H 1 UNK 0.0882 41 H16 -3.8574 0.2933 -1.9367 H 1 UNK 0.0868 42 H17 -3.6358 1.8414 -1.1409 H 1 UNK 0.0868 43 H18 -3.0342 -1.4015 1.3511 H 1 UNK 0.0868 44 H19 -3.4686 -1.8378 -0.2923 H 1 UNK 0.0868 45 H20 3.7929 1.2245 0.0180 H 1 UNK 0.0491 46 H21 -5.5454 1.4655 0.2580 H 1 UNK 0.0867 47 H22 -6.0153 1.1796 -1.4152 H 1 UNK 0.0867 48 H23 -5.4255 -2.0346 1.0928 H 1 UNK 0.0867 49 H24 -5.1892 -0.3965 1.6964 H 1 UNK 0.0867 50 H25 0.2099 2.7845 -0.5646 H 1 UNK 0.0304 51 H26 0.2047 2.4119 1.2235 H 1 UNK 0.0304 52 H27 -2.1619 1.1196 0.2232 H 1 UNK 0.0709 @BOND 1 1 23 1 2 2 19 2 3 3 24 ar 4 4 24 ar 5 5 8 1 6 5 11 1 7 5 12 1 8 6 15 1 9 6 16 1 10 6 17 1 11 7 20 1 12 7 21 1 13 8 9 1 14 8 10 1 15 9 10 1 16 11 13 1 17 11 14 1 18 12 18 1 19 13 19 1 20 13 22 1 21 14 15 1 22 15 23 1 23 16 20 1 24 17 21 1 25 18 19 1 26 18 24 1 27 22 23 1 28 5 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 @MOLECULE FDBD00405 73 71 0 0 0 SMALL USER_CHARGES @ATOM 1 Gd -0.1558 1.9441 -0.1146 Gd 1 UNK 0.0000 2 O 2.1973 3.0901 1.2263 O.co2 1 UNK -0.5000 3 O1 2.8575 3.6292 -0.8294 O.co2 1 UNK -0.5000 4 O2 11.0072 1.9111 1.8923 O.2 1 UNK 0.0000 5 O3 3.2804 7.1715 -0.4228 O.2 1 UNK 0.0000 6 O4 9.7180 -0.7957 0.0871 O.co2 1 UNK -0.5000 7 O5 6.1230 6.7770 -1.3799 O.co2 1 UNK -0.5000 8 O6 11.1078 -0.2770 -1.5709 O.co2 1 UNK -0.5000 9 O7 5.5386 4.6394 -1.5753 O.co2 1 UNK -0.5000 10 O8 15.5197 0.4185 0.0453 O.3 1 UNK 0.0000 11 O9 -1.0615 4.8766 -1.3114 O.3 1 UNK 0.0000 12 N 5.3281 2.5553 0.4699 N.4 1 UNK 1.0000 13 N1 8.8490 1.8991 -0.1773 N.4 1 UNK 1.0000 14 N2 4.8433 5.0373 1.1904 N.4 1 UNK 1.0000 15 N3 12.1836 1.9840 -0.0454 N.am 1 UNK 0.0000 16 N4 1.8281 5.8733 0.7384 N.am 1 UNK 0.0000 17 C 6.3910 1.7355 -0.1273 C.3 1 UNK 0.0000 18 C1 5.6130 2.7873 1.8953 C.3 1 UNK 0.0000 19 C2 7.6034 2.6345 -0.4339 C.3 1 UNK 0.0000 20 C3 5.0702 4.1588 2.3478 C.3 1 UNK 0.0000 21 C4 4.0233 1.9012 0.2975 C.3 1 UNK 0.0000 22 C5 9.9343 2.8711 0.0251 C.3 1 UNK 0.0000 23 C6 4.0648 6.2188 1.5862 C.3 1 UNK 0.0000 24 C7 9.1426 1.0228 -1.3229 C.3 1 UNK 0.0000 25 C8 6.1162 5.4458 0.5784 C.3 1 UNK 0.0000 26 C9 2.9496 2.9475 0.2261 C.2 1 UNK 0.0000 27 C10 11.0939 2.2112 0.7125 C.2 1 UNK 0.0000 28 C11 3.0198 6.4675 0.5394 C.2 1 UNK 0.0000 29 C12 10.0527 -0.0968 -0.9064 C.2 1 UNK 0.0000 30 C13 5.9123 5.6332 -0.8966 C.2 1 UNK 0.0000 31 C14 13.3323 1.3309 0.5534 C.3 1 UNK 0.0000 32 C15 0.7834 6.0423 -0.2535 C.3 1 UNK 0.0000 33 C16 14.3663 1.0231 -0.5446 C.3 1 UNK 0.0000 34 C17 -0.1177 4.7943 -0.2410 C.3 1 UNK 0.0000 35 C18 16.4823 0.1345 -0.9732 C.3 1 UNK 0.0000 36 C19 -1.8996 3.7183 -1.2967 C.3 1 UNK 0.0000 37 H 5.2969 3.4577 -0.0046 H 1 UNK 0.0000 38 H1 8.7575 1.3198 0.6572 H 1 UNK 0.0000 39 H2 4.3118 4.5118 0.4963 H 1 UNK 0.0000 40 H3 12.2005 2.2569 -0.9912 H 1 UNK 0.0000 41 H4 1.6682 5.3322 1.5452 H 1 UNK 0.0000 42 H5 6.0354 1.2911 -1.0334 H 1 UNK 0.0000 43 H6 6.6772 0.9616 0.5539 H 1 UNK 0.0000 44 H7 6.6714 2.7608 2.0501 H 1 UNK 0.0000 45 H8 5.1327 2.0227 2.4693 H 1 UNK 0.0000 46 H9 7.5729 2.9331 -1.4609 H 1 UNK 0.0000 47 H10 7.5688 3.4991 0.1955 H 1 UNK 0.0000 48 H11 4.1455 4.0164 2.8669 H 1 UNK 0.0000 49 H12 5.7912 4.6181 2.9914 H 1 UNK 0.0000 50 H13 3.8360 1.2529 1.1279 H 1 UNK 0.0000 51 H14 4.0261 1.3282 -0.6062 H 1 UNK 0.0000 52 H15 9.5779 3.6793 0.6289 H 1 UNK 0.0000 53 H16 10.2550 3.2421 -0.9259 H 1 UNK 0.0000 54 H17 4.7105 7.0687 1.6618 H 1 UNK 0.0000 55 H18 3.6020 6.0535 2.5367 H 1 UNK 0.0000 56 H19 9.6174 1.5954 -2.0921 H 1 UNK 0.0000 57 H20 8.2257 0.6077 -1.6861 H 1 UNK 0.0000 58 H21 6.8535 4.6885 0.7451 H 1 UNK 0.0000 59 H22 6.4494 6.3634 1.0164 H 1 UNK 0.0000 60 H23 13.0230 0.4190 1.0200 H 1 UNK 0.0000 61 H24 13.7688 1.9732 1.2895 H 1 UNK 0.0000 62 H25 1.2225 6.1593 -1.2222 H 1 UNK 0.0000 63 H26 0.2033 6.9123 -0.0266 H 1 UNK 0.0000 64 H27 13.9383 0.3525 -1.2601 H 1 UNK 0.0000 65 H28 14.6497 1.9317 -1.0335 H 1 UNK 0.0000 66 H29 0.4846 3.9184 -0.3632 H 1 UNK 0.0000 67 H30 -0.6400 4.7411 0.6914 H 1 UNK 0.0000 68 H31 17.3456 -0.3180 -0.5318 H 1 UNK 0.0000 69 H32 16.7659 1.0444 -1.4596 H 1 UNK 0.0000 70 H33 16.0557 -0.5354 -1.6903 H 1 UNK 0.0000 71 H34 -2.6064 3.7793 -2.0977 H 1 UNK 0.0000 72 H35 -2.4213 3.6673 -0.3639 H 1 UNK 0.0000 73 H36 -1.2984 2.8415 -1.4175 H 1 UNK 0.0000 @BOND 1 26 2 ar 2 26 3 ar 3 27 4 2 4 28 5 2 5 29 6 ar 6 30 7 ar 7 29 8 ar 8 30 9 ar 9 33 10 1 10 10 35 1 11 34 11 1 12 11 36 1 13 12 17 1 14 18 12 1 15 12 21 1 16 19 13 1 17 13 22 1 18 13 24 1 19 14 20 1 20 23 14 1 21 14 25 1 22 27 15 am 23 15 31 1 24 16 28 am 25 32 16 1 26 17 19 1 27 20 18 1 28 21 26 1 29 22 27 1 30 28 23 1 31 24 29 1 32 25 30 1 33 31 33 1 34 32 34 1 35 12 37 1 36 13 38 1 37 14 39 1 38 15 40 1 39 16 41 1 40 17 42 1 41 17 43 1 42 18 44 1 43 18 45 1 44 19 46 1 45 19 47 1 46 20 48 1 47 20 49 1 48 21 50 1 49 21 51 1 50 22 52 1 51 22 53 1 52 23 54 1 53 23 55 1 54 24 56 1 55 24 57 1 56 25 58 1 57 25 59 1 58 31 60 1 59 31 61 1 60 32 62 1 61 32 63 1 62 33 64 1 63 33 65 1 64 34 66 1 65 34 67 1 66 35 68 1 67 35 69 1 68 35 70 1 69 36 71 1 70 36 72 1 71 36 73 1 @MOLECULE FDBD00406 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 4.2406 4.6946 2.2846 Cl 1 UNK -0.1251 2 O 4.7768 -3.2324 -0.2327 O.3 1 UNK -0.4867 3 N 2.8391 -6.0759 1.1652 N.4 1 UNK 0.2333 4 C 4.6284 2.4816 -0.2577 C.2 1 UNK -0.0070 5 C1 3.4693 3.1496 -0.3900 C.2 1 UNK -0.0309 6 C2 4.6678 0.9690 -0.2313 C.ar 1 UNK -0.0168 7 C3 3.4161 4.6503 -0.3044 C.3 1 UNK -0.0131 8 C4 5.9596 3.1919 -0.1104 C.ar 1 UNK -0.0170 9 C5 2.1427 2.4617 -0.6350 C.ar 1 UNK -0.0212 10 C6 5.6171 0.2829 -0.9936 C.ar 1 UNK -0.0506 11 C7 3.7717 0.2461 0.5617 C.ar 1 UNK -0.0506 12 C8 2.9805 5.0857 1.1082 C.3 1 UNK 0.0266 13 C9 4.7381 -1.8372 -0.2146 C.ar 1 UNK 0.1208 14 C10 5.6509 -1.1137 -0.9862 C.ar 1 UNK -0.0194 15 C11 3.8004 -1.1503 0.5637 C.ar 1 UNK -0.0194 16 C12 6.1235 4.5450 -0.4238 C.ar 1 UNK -0.0540 17 C13 7.0670 2.4740 0.3522 C.ar 1 UNK -0.0540 18 C14 2.0571 1.2668 -1.3563 C.ar 1 UNK -0.0543 19 C15 0.9695 3.0443 -0.1462 C.ar 1 UNK -0.0543 20 C16 3.9251 -5.4041 0.4360 C.3 1 UNK 0.0026 21 C17 3.7741 -3.8767 0.5625 C.3 1 UNK 0.1291 22 C18 7.3599 5.1751 -0.2631 C.ar 1 UNK -0.0612 23 C19 8.3088 3.0937 0.5127 C.ar 1 UNK -0.0612 24 C20 0.8234 0.6438 -1.5597 C.ar 1 UNK -0.0612 25 C21 -0.2684 2.4298 -0.3507 C.ar 1 UNK -0.0612 26 C22 8.4561 4.4487 0.2077 C.ar 1 UNK -0.0617 27 C23 -0.3419 1.2249 -1.0539 C.ar 1 UNK -0.0617 28 C24 1.5885 -5.9889 0.3965 C.3 1 UNK -0.0432 29 C25 3.1890 -7.4897 1.3631 C.3 1 UNK -0.0432 30 H 2.7102 -5.6202 2.0686 H 1 UNK 0.2029 31 H1 2.7134 5.0209 -1.0212 H 1 UNK 0.0325 32 H2 4.3886 5.0471 -0.5086 H 1 UNK 0.0325 33 H3 6.2961 0.8102 -1.5645 H 1 UNK 0.0625 34 H4 3.0858 0.7466 1.1483 H 1 UNK 0.0625 35 H5 2.8067 6.1415 1.1146 H 1 UNK 0.0433 36 H6 2.0834 4.5657 1.3723 H 1 UNK 0.0433 37 H7 6.3535 -1.6134 -1.5534 H 1 UNK 0.0654 38 H8 3.1272 -1.6774 1.1416 H 1 UNK 0.0654 39 H9 5.3195 5.0858 -0.7789 H 1 UNK 0.0624 40 H10 6.9655 1.4722 0.5782 H 1 UNK 0.0624 41 H11 2.9141 0.8408 -1.7423 H 1 UNK 0.0624 42 H12 1.0184 3.9364 0.3704 H 1 UNK 0.0624 43 H13 3.8832 -5.6805 -0.5968 H 1 UNK 0.0848 44 H14 4.8653 -5.7010 0.8517 H 1 UNK 0.0848 45 H15 2.8038 -3.5842 0.2194 H 1 UNK 0.0751 46 H16 3.8906 -3.5894 1.5866 H 1 UNK 0.0751 47 H17 7.4632 6.1761 -0.4920 H 1 UNK 0.0618 48 H18 9.1164 2.5508 0.8563 H 1 UNK 0.0618 49 H19 0.7730 -0.2444 -2.0828 H 1 UNK 0.0618 50 H20 -1.1282 2.8658 0.0176 H 1 UNK 0.0618 51 H21 9.3706 4.9111 0.3296 H 1 UNK 0.0618 52 H22 -1.2545 0.7654 -1.1993 H 1 UNK 0.0618 53 H23 1.7192 -6.4659 -0.5524 H 1 UNK 0.0777 54 H24 1.3327 -4.9608 0.2467 H 1 UNK 0.0777 55 H25 0.8036 -6.4768 0.9358 H 1 UNK 0.0777 56 H26 3.3225 -7.9606 0.4116 H 1 UNK 0.0777 57 H27 2.4021 -7.9806 1.8967 H 1 UNK 0.0777 58 H28 4.0971 -7.5571 1.9250 H 1 UNK 0.0777 @BOND 1 12 1 1 2 2 13 1 3 21 2 1 4 20 3 1 5 3 28 1 6 3 29 1 7 4 5 2 8 6 4 1 9 4 8 1 10 5 7 1 11 5 9 1 12 10 6 ar 13 11 6 ar 14 7 12 1 15 8 16 ar 16 8 17 ar 17 9 18 ar 18 9 19 ar 19 14 10 ar 20 15 11 ar 21 13 14 ar 22 13 15 ar 23 16 22 ar 24 17 23 ar 25 18 24 ar 26 19 25 ar 27 20 21 1 28 22 26 ar 29 23 26 ar 30 24 27 ar 31 25 27 ar 32 3 30 1 33 7 31 1 34 7 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 26 51 1 54 27 52 1 55 28 53 1 56 28 54 1 57 28 55 1 58 29 56 1 59 29 57 1 60 29 58 1 @MOLECULE FDBD00407 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5685 -1.6438 -0.2304 N.4 1 UNK 0.2250 2 C -2.1954 0.9950 -1.5282 C.3 1 UNK -0.0231 3 C1 -0.7459 1.3405 -1.8721 C.3 1 UNK -0.0231 4 C2 -2.4761 -0.1934 -0.6255 C.ar 1 UNK -0.0393 5 C3 0.0041 1.8689 -0.6762 C.ar 1 UNK -0.0393 6 C4 -0.1303 -0.3940 0.3535 C.2 1 UNK -0.0140 7 C5 -1.5473 -0.8273 0.2294 C.ar 1 UNK -0.0144 8 C6 0.2967 1.0201 0.4042 C.ar 1 UNK -0.0144 9 C7 0.8501 -1.3179 0.3245 C.2 1 UNK -0.0707 10 C8 -3.8109 -0.6570 -0.6357 C.ar 1 UNK -0.0580 11 C9 0.4101 3.2101 -0.6275 C.ar 1 UNK -0.0580 12 C10 -1.9936 -1.8896 1.0467 C.ar 1 UNK -0.0538 13 C11 0.9832 1.5253 1.5191 C.ar 1 UNK -0.0538 14 C12 2.3040 -0.9888 0.4409 C.3 1 UNK 0.0065 15 C13 -4.2250 -1.7185 0.1662 C.ar 1 UNK -0.0615 16 C14 1.0960 3.7023 0.4828 C.ar 1 UNK -0.0615 17 C15 3.1558 -1.9904 -0.3379 C.3 1 UNK -0.0304 18 C16 -3.3147 -2.3345 1.0105 C.ar 1 UNK -0.0612 19 C17 1.3812 2.8613 1.5552 C.ar 1 UNK -0.0612 20 C18 5.3894 -2.5684 -0.9994 C.3 1 UNK -0.0449 21 H 4.8487 -1.6839 0.7495 H 1 UNK 0.2011 22 H1 4.7027 -0.7029 -0.6007 H 1 UNK 0.2011 23 H2 -2.7018 0.8125 -2.4529 H 1 UNK 0.0316 24 H3 -2.5302 1.8353 -0.9566 H 1 UNK 0.0316 25 H4 -0.7406 2.0850 -2.6406 H 1 UNK 0.0316 26 H5 -0.2600 0.4452 -2.1996 H 1 UNK 0.0316 27 H6 0.5824 -2.3086 0.2158 H 1 UNK 0.0580 28 H7 -4.4975 -0.1970 -1.2537 H 1 UNK 0.0620 29 H8 0.1998 3.8378 -1.4192 H 1 UNK 0.0620 30 H9 -1.3256 -2.3476 1.6862 H 1 UNK 0.0624 31 H10 1.1946 0.9049 2.3163 H 1 UNK 0.0624 32 H11 2.5875 -1.0157 1.4723 H 1 UNK 0.0359 33 H12 2.4666 -0.0130 0.0331 H 1 UNK 0.0359 34 H13 -5.2037 -2.0441 0.1317 H 1 UNK 0.0618 35 H14 1.3923 4.6905 0.5095 H 1 UNK 0.0618 36 H15 3.0014 -2.9710 0.0615 H 1 UNK 0.0817 37 H16 2.8683 -1.9652 -1.3683 H 1 UNK 0.0817 38 H17 -3.6135 -3.1195 1.6101 H 1 UNK 0.0618 39 H18 1.8873 3.2268 2.3770 H 1 UNK 0.0618 40 H19 5.2584 -3.5608 -0.6214 H 1 UNK 0.0777 41 H20 6.4183 -2.2873 -0.9144 H 1 UNK 0.0777 42 H21 5.0947 -2.5366 -2.0275 H 1 UNK 0.0777 @BOND 1 1 17 1 2 1 20 1 3 2 3 1 4 2 4 1 5 3 5 1 6 4 7 ar 7 4 10 ar 8 5 8 ar 9 5 11 ar 10 6 7 1 11 6 8 1 12 6 9 2 13 7 12 ar 14 8 13 ar 15 9 14 1 16 10 15 ar 17 11 16 ar 18 12 18 ar 19 13 19 ar 20 14 17 1 21 15 18 ar 22 16 19 ar 23 1 21 1 24 1 22 1 25 2 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @MOLECULE FDBD00408 118 126 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.1535 -6.3514 0.5142 O.3 1 UNK -0.4569 2 O1 4.5641 -5.4331 -2.0702 O.3 1 UNK -0.3733 3 O2 7.0781 -5.9359 -3.1196 O.3 1 UNK -0.4658 4 O3 7.5248 -6.4637 -0.9728 O.2 1 UNK -0.2474 5 O4 9.4694 -3.0808 -0.7884 O.2 1 UNK -0.2790 6 O5 8.4741 1.3572 0.8086 O.3 1 UNK -0.4947 7 O6 6.1035 -5.8802 2.5129 O.2 1 UNK -0.2512 8 O7 6.6840 2.2181 2.7311 O.3 1 UNK -0.4670 9 O8 4.4577 1.9466 2.4982 O.2 1 UNK -0.2494 10 O9 6.6669 6.9651 2.6412 O.3 1 UNK -0.3833 11 N 2.9800 -3.7678 -1.0568 N.4 1 UNK 0.2416 12 N1 7.2486 -2.9251 -1.2513 N.am 1 UNK -0.2660 13 N2 4.6691 6.4036 0.2027 N.4 1 UNK 0.2377 14 N3 3.9822 2.1711 -1.3133 N.4 1 UNK -0.3565 15 C 4.9242 -2.4627 -1.4054 C.3 1 UNK 0.0681 16 C1 3.9838 -2.9986 -0.3125 C.3 1 UNK 0.0041 17 C2 4.6498 -3.8986 0.7541 C.3 1 UNK 0.0726 18 C3 6.0354 -3.4903 -1.8404 C.3 1 UNK 0.0886 19 C4 5.7301 -4.9443 -1.4008 C.3 1 UNK 0.2203 20 C5 3.9421 -2.1204 -2.5447 C.3 1 UNK 0.0042 21 C6 5.5287 -5.0175 0.1303 C.3 1 UNK 0.1580 22 C7 5.6916 -1.2580 -0.8611 C.3 1 UNK -0.0118 23 C8 2.6874 -2.9825 -2.2692 C.3 1 UNK -0.0302 24 C9 5.5878 -3.0679 1.6592 C.3 1 UNK -0.0380 25 C10 3.5316 -4.5006 1.5723 C.2 1 UNK -0.0680 26 C11 7.0156 -1.6283 -0.7616 C.3 1 UNK 0.0439 27 C12 1.8201 -4.1205 -0.2207 C.3 1 UNK -0.0127 28 C13 2.2715 -4.6107 1.1328 C.2 1 UNK -0.0425 29 C14 6.8638 -5.8549 -1.8012 C.2 1 UNK 0.3446 30 C15 5.2690 0.0128 -0.4793 C.3 1 UNK -0.0479 31 C16 4.8392 -1.9697 2.4405 C.3 1 UNK -0.0642 32 C17 7.9783 -0.7742 -0.2270 C.3 1 UNK 0.0021 33 C18 8.4433 -3.5504 -1.2524 C.2 1 UNK 0.2071 34 C19 6.2155 0.8894 0.0670 C.3 1 UNK 0.0172 35 C20 7.5564 0.4886 0.2126 C.3 1 UNK 0.1265 36 C21 5.7481 2.2836 0.5180 C.3 1 UNK 0.1362 37 C22 5.5032 -6.6434 1.7720 C.2 1 UNK 0.3043 38 C23 6.8374 3.3447 0.1873 C.3 1 UNK -0.0197 39 C24 4.4158 2.6907 -0.1456 C.3 1 UNK 0.0420 40 C25 6.4105 4.7592 0.6248 C.3 1 UNK 0.0037 41 C26 5.5612 2.1332 2.0075 C.2 1 UNK 0.3235 42 C27 5.1031 -8.0139 2.2334 C.3 1 UNK 0.0332 43 C28 8.1718 -6.8063 -3.4392 C.3 1 UNK 0.0818 44 C29 7.5197 5.8208 0.6743 C.3 1 UNK -0.0113 45 C30 5.4135 5.3003 -0.4107 C.3 1 UNK -0.0288 46 C31 3.4607 3.6169 0.2981 C.3 1 UNK -0.0127 47 C32 6.9028 7.1276 1.2397 C.3 1 UNK 0.1057 48 C33 5.5619 7.5252 0.5629 C.3 1 UNK -0.0024 49 C34 3.5098 4.5147 1.5370 C.3 1 UNK 0.0150 50 C35 3.6489 6.0269 1.2076 C.3 1 UNK -0.0276 51 C36 2.4250 3.5919 -0.6323 C.3 1 UNK 0.0033 52 C37 9.8021 0.8423 0.9673 C.3 1 UNK 0.0788 53 C38 2.7788 2.6852 -1.6234 C.3 1 UNK 0.0470 54 C39 7.9156 8.2769 1.0646 C.3 1 UNK -0.0218 55 C40 1.2213 4.2959 -0.6732 C.3 1 UNK -0.0523 56 C41 1.9448 2.4314 -2.7125 C.3 1 UNK -0.0378 57 C42 8.2163 8.5212 -0.4274 C.3 1 UNK -0.0625 58 C43 6.4379 2.0671 4.1353 C.3 1 UNK 0.0817 59 C44 0.3792 4.0470 -1.7629 C.3 1 UNK -0.0611 60 C45 0.7342 3.1320 -2.7632 C.3 1 UNK -0.0598 61 H 3.8032 -4.8762 -1.8426 H 1 UNK 0.2111 62 H1 6.0311 6.2459 2.7808 H 1 UNK 0.2104 63 H2 3.3196 -4.6868 -1.3405 H 1 UNK 0.2040 64 H3 4.0555 6.7640 -0.5281 H 1 UNK 0.2035 65 H4 4.4736 1.5137 -1.8570 H 1 UNK 0.1656 66 H5 3.5971 -2.1800 0.2578 H 1 UNK 0.0870 67 H6 6.1159 -3.6012 -2.9016 H 1 UNK 0.0551 68 H7 4.3674 -2.3692 -3.4945 H 1 UNK 0.0328 69 H8 3.7117 -1.0759 -2.5746 H 1 UNK 0.0328 70 H9 6.4795 -4.7989 0.5697 H 1 UNK 0.0780 71 H10 1.8358 -2.3553 -2.1073 H 1 UNK 0.0815 72 H11 2.4645 -3.6195 -3.0995 H 1 UNK 0.0815 73 H12 6.3333 -2.6051 1.0469 H 1 UNK 0.0274 74 H13 6.0223 -3.7350 2.3741 H 1 UNK 0.0274 75 H14 3.7504 -4.8452 2.5201 H 1 UNK 0.0579 76 H15 1.2589 -4.8921 -0.7051 H 1 UNK 0.0861 77 H16 1.2129 -3.2496 -0.0876 H 1 UNK 0.0861 78 H17 1.5739 -5.0533 1.7512 H 1 UNK 0.0622 79 H18 4.2849 0.3011 -0.5957 H 1 UNK 0.0625 80 H19 4.3917 -1.2840 1.7517 H 1 UNK 0.0230 81 H20 5.5290 -1.4454 3.0683 H 1 UNK 0.0230 82 H21 4.0773 -2.4175 3.0437 H 1 UNK 0.0230 83 H22 8.9671 -1.0611 -0.1571 H 1 UNK 0.0673 84 H23 8.4932 -4.4907 -1.6747 H 1 UNK 0.1257 85 H24 7.0101 3.3462 -0.8687 H 1 UNK 0.0287 86 H25 7.7271 3.0856 0.7223 H 1 UNK 0.0287 87 H26 6.0352 4.6247 1.6177 H 1 UNK 0.0354 88 H27 4.5912 -8.5212 1.4425 H 1 UNK 0.0342 89 H28 4.4557 -7.9300 3.0812 H 1 UNK 0.0342 90 H29 5.9771 -8.5679 2.5056 H 1 UNK 0.0342 91 H30 8.3037 -6.8384 -4.5006 H 1 UNK 0.0661 92 H31 7.9621 -7.7907 -3.0760 H 1 UNK 0.0661 93 H32 9.0657 -6.4394 -2.9796 H 1 UNK 0.0661 94 H33 7.9008 5.9948 -0.3103 H 1 UNK 0.0299 95 H34 8.3258 5.4896 1.2952 H 1 UNK 0.0299 96 H35 5.9416 5.6541 -1.2714 H 1 UNK 0.0817 97 H36 4.7413 4.5259 -0.7161 H 1 UNK 0.0817 98 H37 5.0308 8.1651 1.2362 H 1 UNK 0.0843 99 H38 5.8290 7.9940 -0.3611 H 1 UNK 0.0843 100 H39 4.3475 4.2206 2.1343 H 1 UNK 0.0366 101 H40 2.5790 4.3908 2.0500 H 1 UNK 0.0366 102 H41 2.7004 6.3679 0.8485 H 1 UNK 0.0818 103 H42 3.9751 6.4817 2.1196 H 1 UNK 0.0818 104 H43 10.4191 1.5837 1.4305 H 1 UNK 0.0660 105 H44 10.2046 0.5920 0.0080 H 1 UNK 0.0660 106 H45 9.7741 -0.0332 1.5819 H 1 UNK 0.0660 107 H46 8.8247 8.0227 1.5683 H 1 UNK 0.0292 108 H47 7.4958 9.1693 1.4797 H 1 UNK 0.0292 109 H48 0.9638 4.9688 0.0656 H 1 UNK 0.0624 110 H49 2.2087 1.7572 -3.4479 H 1 UNK 0.0638 111 H50 8.6372 7.6357 -0.8561 H 1 UNK 0.0231 112 H51 8.9113 9.3291 -0.5235 H 1 UNK 0.0231 113 H52 7.3092 8.7683 -0.9383 H 1 UNK 0.0231 114 H53 7.3620 2.1422 4.6695 H 1 UNK 0.0661 115 H54 5.9964 1.1099 4.3191 H 1 UNK 0.0661 116 H55 5.7716 2.8365 4.4654 H 1 UNK 0.0661 117 H56 -0.5209 4.5471 -1.8312 H 1 UNK 0.0618 118 H57 0.0899 2.9715 -3.5533 H 1 UNK 0.0618 @BOND 1 1 37 1 2 29 3 1 3 3 43 1 4 29 4 2 5 33 5 2 6 35 6 1 7 6 52 1 8 37 7 2 9 41 8 1 10 8 58 1 11 41 9 2 12 16 11 1 13 23 11 1 14 11 27 1 15 12 18 1 16 26 12 1 17 12 33 am 18 45 13 1 19 13 48 1 20 13 50 1 21 39 14 1 22 14 53 1 23 15 16 1 24 15 18 1 25 15 20 1 26 22 15 1 27 16 17 1 28 17 21 1 29 17 24 1 30 17 25 1 31 18 19 1 32 19 2 1 33 19 21 1 34 19 29 1 35 20 23 1 36 21 1 1 37 22 26 1 38 30 22 1 39 24 31 1 40 25 28 2 41 32 26 1 42 27 28 1 43 34 30 1 44 35 32 1 45 34 35 1 46 36 34 1 47 38 36 1 48 36 39 1 49 36 41 1 50 37 42 1 51 40 38 1 52 39 46 1 53 40 44 1 54 40 45 1 55 44 47 1 56 46 49 1 57 46 51 1 58 47 10 1 59 47 48 1 60 47 54 1 61 49 50 1 62 51 53 1 63 51 55 1 64 53 56 1 65 54 57 1 66 55 59 1 67 56 60 1 68 59 60 1 69 2 61 1 70 10 62 1 71 11 63 1 72 13 64 1 73 14 65 1 74 16 66 1 75 18 67 1 76 20 68 1 77 20 69 1 78 21 70 1 79 23 71 1 80 23 72 1 81 24 73 1 82 24 74 1 83 25 75 1 84 27 76 1 85 27 77 1 86 28 78 1 87 30 79 1 88 31 80 1 89 31 81 1 90 31 82 1 91 32 83 1 92 33 84 1 93 38 85 1 94 38 86 1 95 40 87 1 96 42 88 1 97 42 89 1 98 42 90 1 99 43 91 1 100 43 92 1 101 43 93 1 102 44 94 1 103 44 95 1 104 45 96 1 105 45 97 1 106 48 98 1 107 48 99 1 108 49 100 1 109 49 101 1 110 50 102 1 111 50 103 1 112 52 104 1 113 52 105 1 114 52 106 1 115 54 107 1 116 54 108 1 117 55 109 1 118 56 110 1 119 57 111 1 120 57 112 1 121 57 113 1 122 58 114 1 123 58 115 1 124 58 116 1 125 59 117 1 126 60 118 1 @MOLECULE FDBD00409 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7095 1.9626 1.5907 O.2 1 UNK -0.2690 2 O1 0.9589 -1.8286 -1.4404 O.3 1 UNK -0.4610 3 O2 0.8227 -2.9805 0.5517 O.2 1 UNK -0.2444 4 O3 -1.5932 1.6425 -1.9673 O.co2 1 UNK -0.5482 5 O4 -2.1448 3.8314 -2.1970 O.co2 1 UNK -0.5482 6 N 0.2246 -0.5476 1.7508 N.4 1 UNK 0.2459 7 N1 -2.6319 1.3654 0.4219 N.am 1 UNK -0.2611 8 C -1.1977 -0.3903 1.4402 C.3 1 UNK 0.0565 9 C1 -2.0431 -0.9557 2.5771 C.3 1 UNK 0.0030 10 C2 -3.5056 -0.5324 2.5162 C.3 1 UNK -0.0203 11 C3 1.0189 -0.5465 0.5330 C.3 1 UNK 0.0771 12 C4 -1.4852 1.0894 1.1921 C.2 1 UNK 0.2683 13 C5 -4.0700 -0.5448 1.1185 C.ar 1 UNK -0.0257 14 C6 -3.6750 0.4111 0.1546 C.ar 1 UNK 0.0400 15 C7 2.4914 -0.2069 0.8151 C.3 1 UNK 0.0048 16 C8 3.4007 -0.1565 -0.4208 C.3 1 UNK -0.0220 17 C9 -2.7680 2.6973 -0.1671 C.3 1 UNK 0.0593 18 C10 0.9232 -1.9349 -0.0773 C.2 1 UNK 0.3560 19 C11 -5.0764 -1.4743 0.8056 C.ar 1 UNK -0.0568 20 C12 -4.3523 0.4404 -1.0778 C.ar 1 UNK -0.0400 21 C13 4.8230 0.2392 -0.1137 C.ar 1 UNK -0.0471 22 C14 -5.7093 -1.4493 -0.4346 C.ar 1 UNK -0.0614 23 C15 -5.3538 -0.4871 -1.3716 C.ar 1 UNK -0.0600 24 C16 -2.1470 2.7998 -1.5364 C.2 1 UNK 0.0594 25 C17 5.1929 1.5841 -0.1354 C.ar 1 UNK -0.0586 26 C18 5.7688 -0.7393 0.1928 C.ar 1 UNK -0.0586 27 C19 0.8687 -3.0632 -2.1587 C.3 1 UNK 0.0899 28 C20 6.5084 1.9503 0.1489 C.ar 1 UNK -0.0615 29 C21 7.0842 -0.3729 0.4773 C.ar 1 UNK -0.0615 30 C22 7.4540 0.9719 0.4554 C.ar 1 UNK -0.0617 31 C23 0.9221 -2.7746 -3.6438 C.3 1 UNK -0.0306 32 H 0.3647 -1.4309 2.2413 H 1 UNK 0.2030 33 H1 0.5209 0.2330 2.3367 H 1 UNK 0.2030 34 H2 -1.4524 -0.9360 0.5558 H 1 UNK 0.0950 35 H3 -1.6314 -0.6184 3.5053 H 1 UNK 0.0328 36 H4 -2.0201 -2.0216 2.4861 H 1 UNK 0.0328 37 H5 -3.5890 0.4599 2.9078 H 1 UNK 0.0316 38 H6 -4.0655 -1.2400 3.0913 H 1 UNK 0.0316 39 H7 0.6433 0.2007 -0.1345 H 1 UNK 0.0969 40 H8 2.8800 -0.9484 1.4815 H 1 UNK 0.0329 41 H9 2.4941 0.7813 1.2253 H 1 UNK 0.0329 42 H10 2.9942 0.5538 -1.1101 H 1 UNK 0.0315 43 H11 3.4329 -1.1468 -0.8248 H 1 UNK 0.0315 44 H12 -2.2916 3.4059 0.4777 H 1 UNK 0.0530 45 H13 -3.8140 2.8957 -0.2735 H 1 UNK 0.0530 46 H14 -5.3497 -2.1839 1.5032 H 1 UNK 0.0621 47 H15 -4.1051 1.1589 -1.7761 H 1 UNK 0.0636 48 H16 -6.4400 -2.1433 -0.6569 H 1 UNK 0.0618 49 H17 -5.8307 -0.4578 -2.2863 H 1 UNK 0.0618 50 H18 4.4932 2.3081 -0.3618 H 1 UNK 0.0620 51 H19 5.4953 -1.7343 0.2090 H 1 UNK 0.0620 52 H20 -0.0540 -3.5500 -1.9208 H 1 UNK 0.0694 53 H21 1.6831 -3.7010 -1.8849 H 1 UNK 0.0694 54 H22 6.7821 2.9452 0.1325 H 1 UNK 0.0618 55 H23 7.7839 -1.0968 0.7040 H 1 UNK 0.0618 56 H24 8.4273 1.2429 0.6660 H 1 UNK 0.0618 57 H25 0.1062 -2.1368 -3.9128 H 1 UNK 0.0262 58 H26 0.8515 -3.6929 -4.1884 H 1 UNK 0.0262 59 H27 1.8464 -2.2901 -3.8800 H 1 UNK 0.0262 @BOND 1 1 12 2 2 2 18 1 3 2 27 1 4 3 18 2 5 4 24 ar 6 5 24 ar 7 6 8 1 8 6 11 1 9 7 12 am 10 7 14 1 11 7 17 1 12 8 9 1 13 8 12 1 14 9 10 1 15 10 13 1 16 11 15 1 17 11 18 1 18 13 14 ar 19 13 19 ar 20 14 20 ar 21 15 16 1 22 16 21 1 23 17 24 1 24 19 22 ar 25 20 23 ar 26 21 25 ar 27 21 26 ar 28 22 23 ar 29 25 28 ar 30 26 29 ar 31 27 31 1 32 28 30 ar 33 29 30 ar 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 19 46 1 49 20 47 1 50 22 48 1 51 23 49 1 52 25 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 31 57 1 60 31 58 1 61 31 59 1 @MOLECULE FDBD00410 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.3797 -3.7674 1.4815 Cl 1 UNK -0.0835 2 O 1.7766 -0.7330 -1.3592 O.3 1 UNK -0.4508 3 N -1.6614 1.2475 -0.3221 N.pl3 1 UNK -0.2096 4 N1 -4.4262 1.9188 -0.1008 N.4 1 UNK 0.2323 5 N2 0.5926 1.5934 -0.0983 N.2 1 UNK -0.0376 6 C -2.0507 2.5597 0.1899 C.3 1 UNK 0.1203 7 C1 -2.6379 0.5973 -1.1937 C.3 1 UNK 0.1203 8 C2 -3.4391 2.4847 0.8233 C.3 1 UNK 0.0034 9 C3 -4.0099 0.5778 -0.5216 C.3 1 UNK 0.0034 10 C4 -0.4110 0.7578 -0.1585 C.2 1 UNK 0.3252 11 C5 -0.2767 -0.7258 -0.0647 C.ar 1 UNK 0.1091 12 C6 0.7843 -1.3956 -0.6794 C.ar 1 UNK 0.1436 13 C7 1.9282 1.2047 0.0809 C.ar 1 UNK 0.2183 14 C8 -1.2551 -1.4684 0.6088 C.ar 1 UNK -0.0249 15 C9 2.5123 0.1043 -0.5554 C.ar 1 UNK 0.1789 16 C10 0.8522 -2.7915 -0.6569 C.ar 1 UNK -0.0171 17 C11 -1.1750 -2.8620 0.6498 C.ar 1 UNK 0.0420 18 C12 -0.1261 -3.5230 0.0130 C.ar 1 UNK -0.0399 19 C13 2.7479 2.0178 0.8751 C.ar 1 UNK -0.0071 20 C14 3.8761 -0.1731 -0.4219 C.ar 1 UNK -0.0150 21 C15 4.1071 1.7348 1.0310 C.ar 1 UNK -0.0574 22 C16 4.6716 0.6413 0.3793 C.ar 1 UNK -0.0580 23 H -4.5050 2.5206 -0.9206 H 1 UNK 0.2016 24 H1 -5.3283 1.8561 0.3710 H 1 UNK 0.2016 25 H2 -2.0667 3.2636 -0.6158 H 1 UNK 0.0780 26 H3 -1.3439 2.8707 0.9306 H 1 UNK 0.0780 27 H4 -2.3249 -0.4072 -1.3886 H 1 UNK 0.0780 28 H5 -2.7053 1.1421 -2.1121 H 1 UNK 0.0780 29 H6 -3.3890 1.8690 1.6970 H 1 UNK 0.0851 30 H7 -3.7465 3.4789 1.0723 H 1 UNK 0.0851 31 H8 -4.7295 0.1924 -1.2133 H 1 UNK 0.0851 32 H9 -3.9461 -0.0405 0.3494 H 1 UNK 0.0851 33 H10 -2.0375 -0.9841 1.0761 H 1 UNK 0.0642 34 H11 1.6255 -3.2793 -1.1356 H 1 UNK 0.0655 35 H12 -0.0742 -4.5534 0.0377 H 1 UNK 0.0633 36 H13 2.3415 2.8379 1.3519 H 1 UNK 0.0662 37 H14 4.2915 -0.9786 -0.9155 H 1 UNK 0.0656 38 H15 4.6935 2.3369 1.6299 H 1 UNK 0.0619 39 H16 5.6767 0.4352 0.4899 H 1 UNK 0.0619 @BOND 1 1 17 1 2 2 12 1 3 2 15 1 4 3 6 1 5 3 7 1 6 3 10 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 13 1 11 6 8 1 12 7 9 1 13 10 11 1 14 11 12 ar 15 11 14 ar 16 12 16 ar 17 13 15 ar 18 13 19 ar 19 14 17 ar 20 15 20 ar 21 16 18 ar 22 17 18 ar 23 19 21 ar 24 20 22 ar 25 21 22 ar 26 4 23 1 27 4 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 14 33 1 37 16 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 @MOLECULE FDBD00411 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.4548 -0.8375 -0.0007 F 1 UNK -0.1884 2 O -1.6047 1.7485 -0.0004 O.2 1 UNK -0.2110 3 O1 2.8116 0.3571 -0.0012 O.2 1 UNK -0.1527 4 N 0.6158 1.0774 0.0010 N.ar 1 UNK -0.0465 5 N1 1.1263 -1.2139 0.0002 N.ar 1 UNK -0.0874 6 C -0.7579 0.8612 0.0002 C.ar 1 UNK 0.4555 7 C1 1.6093 0.0896 0.0003 C.ar 1 UNK 0.6628 8 C2 -1.1377 -0.5646 0.0002 C.ar 1 UNK 0.2991 9 C3 -0.2079 -1.5178 0.0003 C.ar 1 UNK 0.2169 10 H 0.9191 2.0140 0.0022 H 1 UNK 0.4575 11 H1 1.7754 -1.9541 0.0001 H 1 UNK 0.4535 12 H2 -0.5000 -2.5076 0.0005 H 1 UNK 0.1406 @BOND 1 1 8 1 2 2 6 2 3 3 7 2 4 4 6 ar 5 4 7 ar 6 5 7 ar 7 5 9 ar 8 6 8 ar 9 8 9 ar 10 4 10 1 11 5 11 1 12 9 12 1 @MOLECULE FDBD00412 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8380 0.1926 -0.7586 O.3 1 UNK -0.4054 2 O1 -1.2977 -0.1407 1.4857 O.2 1 UNK -0.2258 3 N 2.6255 -0.7226 -0.0516 N.ar 1 UNK -0.2034 4 N1 -3.0301 -0.1554 -0.0661 N.am 1 UNK -0.2732 5 C 0.5113 0.3106 -0.4095 C.ar 1 UNK 0.1964 6 C1 1.2901 -0.8185 -0.3927 C.ar 1 UNK 0.2137 7 C2 3.1481 0.5161 0.2662 C.ar 1 UNK 0.1712 8 C3 1.0098 1.5493 -0.0974 C.ar 1 UNK -0.0077 9 C4 2.3527 1.6571 0.2472 C.ar 1 UNK 0.0056 10 C5 3.4689 -1.9074 -0.0288 C.3 1 UNK 0.1405 11 C6 -1.6908 -0.0436 0.3237 C.2 1 UNK 0.4079 12 C7 -4.0636 -0.4025 0.9290 C.3 1 UNK 0.0060 13 C8 -3.4863 -0.0349 -1.4471 C.3 1 UNK 0.0060 14 H 0.8807 -1.7347 -0.6336 H 1 UNK 0.1416 15 H1 4.1447 0.5962 0.5218 H 1 UNK 0.1376 16 H2 0.4019 2.3830 -0.1178 H 1 UNK 0.0658 17 H3 2.7560 2.5763 0.4869 H 1 UNK 0.0678 18 H4 2.8884 -2.7638 -0.3018 H 1 UNK 0.0993 19 H5 3.8651 -2.0442 0.9557 H 1 UNK 0.0993 20 H6 4.2736 -1.7858 -0.7234 H 1 UNK 0.0993 21 H7 -3.6160 -0.4721 1.8984 H 1 UNK 0.0429 22 H8 -4.5659 -1.3194 0.7014 H 1 UNK 0.0429 23 H9 -4.7685 0.4024 0.9186 H 1 UNK 0.0429 24 H10 -2.6467 0.1444 -2.0857 H 1 UNK 0.0429 25 H11 -4.1746 0.7806 -1.5255 H 1 UNK 0.0429 26 H12 -3.9720 -0.9413 -1.7426 H 1 UNK 0.0429 @BOND 1 1 5 1 2 1 11 1 3 2 11 2 4 3 6 ar 5 3 7 ar 6 3 10 1 7 4 11 am 8 4 12 1 9 4 13 1 10 5 6 ar 11 5 8 ar 12 7 9 ar 13 8 9 ar 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBD00413 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.2937 -4.4320 1.0959 Cl 1 UNK -0.0835 2 N -1.4142 0.7674 0.1892 N.ar 1 UNK -0.1195 3 N1 -4.4188 -0.5750 -0.6161 N.4 1 UNK 0.2397 4 N2 1.3018 1.8747 1.0349 N.2 1 UNK -0.2699 5 N3 -2.9222 2.2778 -0.3549 N.ar 1 UNK -0.2160 6 N4 -1.9680 2.8873 0.4228 N.ar 1 UNK -0.1058 7 C -0.7182 -0.4535 0.3304 C.ar 1 UNK 0.2258 8 C1 -2.5950 1.0104 -0.4633 C.ar 1 UNK 0.3275 9 C2 -1.0857 1.9731 0.7668 C.ar 1 UNK 0.3255 10 C3 0.6588 -0.4939 0.6254 C.ar 1 UNK 0.0736 11 C4 -3.3294 0.0656 -1.3306 C.3 1 UNK 0.0741 12 C5 0.0430 2.1253 1.7102 C.3 1 UNK 0.1463 13 C6 1.5622 0.7039 0.5602 C.2 1 UNK 0.0797 14 C7 -1.4386 -1.6527 0.2070 C.ar 1 UNK 0.0123 15 C8 1.2644 -1.7372 0.8794 C.ar 1 UNK -0.0279 16 C9 2.8739 0.5583 -0.1387 C.ar 1 UNK 0.0007 17 C10 -0.8134 -2.8784 0.4377 C.ar 1 UNK -0.0371 18 C11 0.5310 -2.9199 0.7894 C.ar 1 UNK 0.0420 19 C12 -5.1375 -1.5088 -1.4886 C.3 1 UNK -0.0427 20 C13 -5.3469 0.4232 -0.0759 C.3 1 UNK -0.0427 21 C14 2.9931 -0.3419 -1.1886 C.ar 1 UNK -0.0526 22 C15 3.9558 1.3258 0.2706 C.ar 1 UNK -0.0526 23 C16 4.2180 -0.4778 -1.8417 C.ar 1 UNK -0.0611 24 C17 5.1807 1.1900 -0.3826 C.ar 1 UNK -0.0611 25 C18 5.3118 0.2882 -1.4388 C.ar 1 UNK -0.0617 26 H -4.0160 -1.0993 0.1606 H 1 UNK 0.2034 27 H1 -3.7085 2.7121 -0.7578 H 1 UNK 0.1948 28 H2 -3.7288 0.6000 -2.1671 H 1 UNK 0.0945 29 H3 -2.6476 -0.6931 -1.6539 H 1 UNK 0.0945 30 H4 0.0444 3.1214 2.1009 H 1 UNK 0.0637 31 H5 -0.0713 1.4192 2.5059 H 1 UNK 0.0637 32 H6 -2.4362 -1.6271 -0.0559 H 1 UNK 0.0684 33 H7 2.2634 -1.7749 1.1355 H 1 UNK 0.0641 34 H8 -1.3496 -3.7555 0.3472 H 1 UNK 0.0634 35 H9 -5.5661 -0.9722 -2.3091 H 1 UNK 0.0778 36 H10 -5.9145 -1.9904 -0.9325 H 1 UNK 0.0778 37 H11 -4.4563 -2.2452 -1.8609 H 1 UNK 0.0778 38 H12 -5.7779 0.9817 -0.8804 H 1 UNK 0.0778 39 H13 -4.8175 1.0867 0.5755 H 1 UNK 0.0778 40 H14 -6.1226 -0.0704 0.4714 H 1 UNK 0.0778 41 H15 2.1813 -0.9065 -1.4838 H 1 UNK 0.0624 42 H16 3.8546 1.9919 1.0523 H 1 UNK 0.0624 43 H17 4.3150 -1.1451 -2.6230 H 1 UNK 0.0618 44 H18 5.9900 1.7567 -0.0845 H 1 UNK 0.0618 45 H19 6.2181 0.1878 -1.9221 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 7 1 3 2 8 ar 4 2 9 ar 5 3 11 1 6 3 19 1 7 3 20 1 8 4 12 1 9 4 13 2 10 5 6 ar 11 5 8 ar 12 6 9 ar 13 7 10 ar 14 7 14 ar 15 8 11 1 16 9 12 1 17 10 13 1 18 10 15 ar 19 13 16 1 20 14 17 ar 21 15 18 ar 22 16 21 ar 23 16 22 ar 24 17 18 ar 25 21 23 ar 26 22 24 ar 27 23 25 ar 28 24 25 ar 29 3 26 1 30 5 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 14 32 1 36 15 33 1 37 17 34 1 38 19 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 25 45 1 @MOLECULE FDBD00414 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.2304 -0.0726 -1.3080 F 1 UNK -0.2377 2 O 0.1330 -2.1285 1.4277 O.3 1 UNK -0.3886 3 O1 -5.4079 0.1280 0.2785 O.2 1 UNK -0.2946 4 O2 -5.6909 -2.3523 -0.8915 O.3 1 UNK -0.3875 5 O3 6.0994 -0.1120 -1.5997 O.2 1 UNK -0.2879 6 C -1.9270 -0.1314 0.2176 C.3 1 UNK -0.0166 7 C1 -1.0090 1.0832 -0.0223 C.3 1 UNK -0.0288 8 C2 0.3689 0.9395 0.6385 C.3 1 UNK 0.0002 9 C3 1.0865 -0.3237 0.0478 C.3 1 UNK 0.1526 10 C4 -3.1834 0.3604 -0.5413 C.3 1 UNK 0.0281 11 C5 -1.8912 2.2766 0.3389 C.3 1 UNK -0.0461 12 C6 -1.2498 -1.3619 -0.4107 C.3 1 UNK -0.0175 13 C7 -3.3015 1.8570 -0.1452 C.3 1 UNK -0.0335 14 C8 0.1857 -1.5948 0.1135 C.3 1 UNK 0.0909 15 C9 2.5553 -0.4849 0.6066 C.3 1 UNK 0.0443 16 C10 1.2061 2.2118 0.4148 C.3 1 UNK -0.0432 17 C11 -2.2554 -0.3858 1.7118 C.3 1 UNK -0.0586 18 C12 2.6261 2.0698 0.9494 C.3 1 UNK -0.0301 19 C13 3.2844 0.8433 0.3709 C.2 1 UNK -0.0532 20 C14 -4.4261 -0.4155 -0.2254 C.2 1 UNK 0.1623 21 C15 -3.7844 2.7110 -1.3137 C.3 1 UNK -0.0617 22 C16 2.6239 -0.8045 2.1177 C.3 1 UNK -0.0493 23 C17 3.2626 -1.6327 -0.1000 C.2 1 UNK -0.0674 24 C18 4.4176 0.9567 -0.3396 C.2 1 UNK -0.0148 25 C19 -4.3980 -1.8916 -0.5601 C.3 1 UNK 0.1025 26 C20 4.3898 -1.5259 -0.8101 C.2 1 UNK -0.0180 27 C21 5.0548 -0.2194 -0.9662 C.2 1 UNK 0.1787 28 H 1.0348 -2.2736 1.7541 H 1 UNK 0.2099 29 H1 -5.6528 -3.2983 -1.1025 H 1 UNK 0.2100 30 H2 -0.6715 1.2061 -1.0302 H 1 UNK 0.0310 31 H3 0.2539 0.8124 1.6947 H 1 UNK 0.0336 32 H4 -3.0800 0.2185 -1.5968 H 1 UNK 0.0386 33 H5 -1.5622 3.1602 -0.1670 H 1 UNK 0.0271 34 H6 -1.8652 2.5080 1.3833 H 1 UNK 0.0271 35 H7 -1.2074 -1.2236 -1.4709 H 1 UNK 0.0297 36 H8 -1.8314 -2.2191 -0.1427 H 1 UNK 0.0297 37 H9 -4.0300 2.0019 0.6250 H 1 UNK 0.0305 38 H10 0.6513 -2.3026 -0.5401 H 1 UNK 0.0625 39 H11 0.7302 3.0294 0.9147 H 1 UNK 0.0272 40 H12 1.2683 2.3821 -0.6397 H 1 UNK 0.0272 41 H13 -2.7247 0.4817 2.1266 H 1 UNK 0.0235 42 H14 -1.3513 -0.5918 2.2456 H 1 UNK 0.0235 43 H15 -2.9168 -1.2229 1.7941 H 1 UNK 0.0235 44 H16 2.5946 1.9836 2.0155 H 1 UNK 0.0310 45 H17 3.1915 2.9333 0.6673 H 1 UNK 0.0310 46 H18 -3.1001 2.6171 -2.1309 H 1 UNK 0.0233 47 H19 -3.8375 3.7353 -1.0089 H 1 UNK 0.0233 48 H20 -4.7543 2.3795 -1.6208 H 1 UNK 0.0233 49 H21 2.1389 -0.0263 2.6692 H 1 UNK 0.0242 50 H22 3.6475 -0.8725 2.4218 H 1 UNK 0.0242 51 H23 2.1327 -1.7359 2.3079 H 1 UNK 0.0242 52 H24 2.8370 -2.5698 -0.0246 H 1 UNK 0.0583 53 H25 4.8531 1.8857 -0.4505 H 1 UNK 0.0656 54 H26 -3.7443 -2.0508 -1.3921 H 1 UNK 0.0636 55 H27 -4.0486 -2.4319 0.2949 H 1 UNK 0.0636 56 H28 4.7978 -2.3643 -1.2525 H 1 UNK 0.0653 @BOND 1 1 9 1 2 2 14 1 3 3 20 2 4 4 25 1 5 5 27 2 6 6 7 1 7 6 10 1 8 6 12 1 9 6 17 1 10 7 8 1 11 7 11 1 12 8 9 1 13 8 16 1 14 9 14 1 15 9 15 1 16 10 13 1 17 10 20 1 18 11 13 1 19 12 14 1 20 13 21 1 21 15 19 1 22 15 22 1 23 15 23 1 24 16 18 1 25 18 19 1 26 19 24 2 27 20 25 1 28 23 26 2 29 24 27 1 30 26 27 1 31 2 28 1 32 4 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 @MOLECULE FDBD00415 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1587 -0.5503 0.0634 O.co2 1 UNK -0.5498 2 O1 -6.1728 -0.5526 0.0948 O.co2 1 UNK -0.5498 3 O2 5.0195 1.4228 0.0409 O.co2 1 UNK -0.5498 4 O3 -5.0304 1.4103 -0.0033 O.co2 1 UNK -0.5498 5 C 0.0161 0.1683 -0.1176 C.3 1 UNK -0.0530 6 C1 1.2833 -0.6889 -0.0800 C.3 1 UNK -0.0527 7 C2 -1.2757 -0.6533 -0.0889 C.3 1 UNK -0.0527 8 C3 2.5399 0.1822 -0.0364 C.3 1 UNK -0.0480 9 C4 -2.5415 0.2044 -0.0512 C.3 1 UNK -0.0480 10 C5 3.8021 -0.6682 0.0399 C.3 1 UNK -0.0132 11 C6 -3.7923 -0.6622 0.0500 C.3 1 UNK -0.0132 12 C7 5.0300 0.2003 0.0407 C.2 1 UNK 0.0417 13 C8 -5.0370 0.1872 0.0478 C.2 1 UNK 0.0417 14 H 0.0274 0.7510 -1.0149 H 1 UNK 0.0265 15 H1 0.0216 0.7785 0.7614 H 1 UNK 0.0265 16 H2 1.3149 -1.3034 -0.9553 H 1 UNK 0.0265 17 H3 1.2583 -1.2916 0.8037 H 1 UNK 0.0265 18 H4 -1.2621 -1.2760 0.7811 H 1 UNK 0.0265 19 H5 -1.3075 -1.2229 -0.9941 H 1 UNK 0.0265 20 H6 2.4945 0.8163 0.8243 H 1 UNK 0.0269 21 H7 2.5786 0.7635 -0.9339 H 1 UNK 0.0269 22 H8 -2.5936 0.7892 -0.9457 H 1 UNK 0.0269 23 H9 -2.4968 0.8366 0.8109 H 1 UNK 0.0269 24 H10 3.8358 -1.3231 -0.8056 H 1 UNK 0.0325 25 H11 3.7808 -1.2341 0.9477 H 1 UNK 0.0325 26 H12 -3.7549 -1.2265 0.9584 H 1 UNK 0.0325 27 H13 -3.8238 -1.3168 -0.7958 H 1 UNK 0.0325 @BOND 1 1 12 ar 2 2 13 ar 3 3 12 ar 4 4 13 ar 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 @MOLECULE FDBD00416 95 99 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.2835 0.0835 0.9270 S.O2 1 UNK 0.0483 2 O 5.5765 -2.7104 0.3844 O.3 1 UNK -0.4471 3 O1 3.9156 -1.7040 -0.8236 O.2 1 UNK -0.2265 4 O2 -1.3056 3.7996 -1.5094 O.3 1 UNK -0.3795 5 O3 -3.3807 -0.8624 1.4940 O.2 1 UNK -0.2739 6 O4 -6.2454 0.1425 2.3755 O.2 1 UNK -0.1548 7 O5 -7.3507 0.7334 0.1908 O.2 1 UNK -0.1548 8 N 2.8071 4.4508 0.5573 N.4 1 UNK 0.2356 9 N1 5.1292 -0.5454 0.8149 N.am 1 UNK -0.2783 10 N2 -4.7720 0.5972 0.3015 N.am 1 UNK -0.1894 11 C 5.3425 -3.9208 -0.3246 C.3 1 UNK 0.1047 12 C1 6.2846 -4.0288 -1.5142 C.3 1 UNK -0.0156 13 C2 5.7493 -5.1018 0.5432 C.3 1 UNK -0.0156 14 C3 7.6152 -4.4570 -0.9005 C.3 1 UNK -0.0496 15 C4 7.2694 -5.1730 0.4054 C.3 1 UNK -0.0496 16 C5 4.7834 -1.6486 0.0392 C.2 1 UNK 0.4007 17 C6 2.9941 2.3297 -0.1083 C.3 1 UNK 0.0114 18 C7 1.9625 2.9625 -0.8565 C.3 1 UNK 0.0075 19 C8 3.5076 3.2851 0.7713 C.3 1 UNK -0.0177 20 C9 4.5811 0.7383 0.7959 C.3 1 UNK 0.0269 21 C10 1.1327 2.3418 -1.9090 C.3 1 UNK -0.0397 22 C11 3.5421 1.0316 -0.0947 C.3 1 UNK -0.0260 23 C12 1.8709 4.2656 -0.4245 C.3 1 UNK -0.0285 24 C13 4.5459 3.0064 1.6672 C.3 1 UNK -0.0077 25 C14 5.0738 1.7120 1.6625 C.3 1 UNK -0.0293 26 C15 -0.0884 1.7533 -1.2324 C.3 1 UNK -0.0142 27 C16 3.0170 5.6990 1.2587 C.3 1 UNK -0.0428 28 C17 -1.2470 2.5122 -1.0670 C.3 1 UNK 0.0618 29 C18 -0.0460 0.4366 -0.7743 C.3 1 UNK -0.0472 30 C19 -2.3631 1.9541 -0.4437 C.3 1 UNK -0.0152 31 C20 -2.3206 0.6375 0.0147 C.3 1 UNK 0.0394 32 C21 -1.1620 -0.1214 -0.1506 C.3 1 UNK -0.0415 33 C22 -3.4832 0.0561 0.6670 C.2 1 UNK 0.2349 34 C23 -6.2920 -1.6165 0.4444 C.3 1 UNK 0.0984 35 C24 -6.3199 -1.9857 -0.9005 C.3 1 UNK -0.0199 36 C25 -2.5288 4.5020 -1.2992 C.3 1 UNK 0.0368 37 C26 -6.2684 -2.5969 1.4364 C.3 1 UNK -0.0287 38 C27 -6.3244 -3.3351 -1.2534 C.3 1 UNK -0.0487 39 C28 -6.3450 -0.9611 -1.9871 C.3 1 UNK -0.0606 40 C29 -6.2728 -3.9463 1.0835 C.3 1 UNK -0.0512 41 C30 -6.3010 -4.3155 -0.2614 C.3 1 UNK -0.0527 42 H 3.0171 5.2899 1.0978 H 1 UNK 0.2033 43 H1 5.8565 -0.6897 1.4625 H 1 UNK 0.1523 44 H2 -4.7833 1.3230 -0.3636 H 1 UNK 0.1761 45 H3 4.3103 -3.9244 -0.6065 H 1 UNK 0.0734 46 H4 6.3811 -3.0849 -2.0088 H 1 UNK 0.0301 47 H5 5.9337 -4.7180 -2.2537 H 1 UNK 0.0301 48 H6 5.2950 -6.0042 0.1908 H 1 UNK 0.0301 49 H7 5.4382 -4.9852 1.5603 H 1 UNK 0.0301 50 H8 8.2261 -3.6008 -0.7040 H 1 UNK 0.0266 51 H9 8.1636 -5.0944 -1.5622 H 1 UNK 0.0266 52 H10 7.5905 -6.1929 0.3651 H 1 UNK 0.0266 53 H11 7.7577 -4.7163 1.2408 H 1 UNK 0.0266 54 H12 2.8526 1.3993 -0.6175 H 1 UNK 0.0361 55 H13 1.3868 2.4735 -1.6144 H 1 UNK 0.0357 56 H14 4.2231 3.4796 1.5428 H 1 UNK 0.0854 57 H15 4.2386 1.7491 0.8724 H 1 UNK 0.0499 58 H16 1.6851 1.5700 -2.4030 H 1 UNK 0.0273 59 H17 0.8467 3.0667 -2.6422 H 1 UNK 0.0273 60 H18 3.9110 0.8377 -1.0802 H 1 UNK 0.0288 61 H19 2.7343 0.4180 0.2458 H 1 UNK 0.0288 62 H20 2.0615 4.9328 -1.2390 H 1 UNK 0.0817 63 H21 0.8900 4.4645 -0.0462 H 1 UNK 0.0817 64 H22 4.1782 3.1987 2.6535 H 1 UNK 0.0320 65 H23 5.3544 3.6311 1.3495 H 1 UNK 0.0320 66 H24 6.1174 1.8101 1.4478 H 1 UNK 0.0285 67 H25 4.7874 1.3380 2.6232 H 1 UNK 0.0285 68 H26 -0.5688 2.7088 -1.2672 H 1 UNK 0.0326 69 H27 2.3451 6.4395 0.8778 H 1 UNK 0.0778 70 H28 4.0259 6.0244 1.1135 H 1 UNK 0.0778 71 H29 2.8352 5.5560 2.3034 H 1 UNK 0.0778 72 H30 -0.2197 2.4576 -1.3612 H 1 UNK 0.0599 73 H31 0.7604 0.3793 -0.0734 H 1 UNK 0.0269 74 H32 0.0434 -0.1342 -1.6749 H 1 UNK 0.0269 75 H33 -3.1692 2.0111 -1.1450 H 1 UNK 0.0297 76 H34 -2.4530 2.5251 0.4567 H 1 UNK 0.0297 77 H35 -2.8472 0.5542 -0.9130 H 1 UNK 0.0395 78 H36 -0.8499 -0.4256 0.8266 H 1 UNK 0.0273 79 H37 -1.4658 -0.8893 -0.8310 H 1 UNK 0.0273 80 H38 -6.3803 -1.3337 -0.5838 H 1 UNK 0.0557 81 H39 -6.3186 -1.2178 -0.1554 H 1 UNK 0.0317 82 H40 -2.4420 5.4942 -1.6902 H 1 UNK 0.0524 83 H41 -2.7376 4.5487 -0.2508 H 1 UNK 0.0524 84 H42 -3.3245 3.9900 -1.7989 H 1 UNK 0.0524 85 H43 -7.1294 -2.4355 2.0508 H 1 UNK 0.0284 86 H44 -5.3085 -2.4645 1.8903 H 1 UNK 0.0284 87 H45 -5.4633 -3.4966 -1.8677 H 1 UNK 0.0268 88 H46 -7.2842 -3.4674 -1.7074 H 1 UNK 0.0268 89 H47 -6.3520 -1.4504 -2.9386 H 1 UNK 0.0233 90 H48 -5.4770 -0.3400 -1.9118 H 1 UNK 0.0233 91 H49 -7.2240 -0.3589 -1.8892 H 1 UNK 0.0233 92 H50 -7.1357 -4.3826 1.5417 H 1 UNK 0.0266 93 H51 -5.3144 -4.2897 1.4127 H 1 UNK 0.0266 94 H52 -5.4297 -4.9114 -0.4365 H 1 UNK 0.0265 95 H53 -7.2527 -4.7934 -0.3654 H 1 UNK 0.0265 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 34 1 5 2 11 1 6 2 16 1 7 3 16 2 8 4 28 1 9 4 36 1 10 5 33 2 11 8 19 1 12 8 23 1 13 8 27 1 14 9 16 am 15 9 20 1 16 10 33 am 17 11 12 1 18 11 13 1 19 12 14 1 20 13 15 1 21 14 15 1 22 17 18 1 23 17 19 1 24 17 22 1 25 18 21 1 26 18 23 1 27 19 24 1 28 20 22 1 29 20 25 1 30 21 26 1 31 24 25 1 32 26 28 1 33 26 29 1 34 28 30 1 35 29 32 1 36 30 31 1 37 31 32 1 38 31 33 1 39 34 35 1 40 34 37 1 41 35 38 1 42 35 39 1 43 37 40 1 44 38 41 1 45 40 41 1 46 8 42 1 47 9 43 1 48 10 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 14 51 1 56 15 52 1 57 15 53 1 58 17 54 1 59 18 55 1 60 19 56 1 61 20 57 1 62 21 58 1 63 21 59 1 64 22 60 1 65 22 61 1 66 23 62 1 67 23 63 1 68 24 64 1 69 24 65 1 70 25 66 1 71 25 67 1 72 26 68 1 73 27 69 1 74 27 70 1 75 27 71 1 76 28 72 1 77 29 73 1 78 29 74 1 79 30 75 1 80 30 76 1 81 31 77 1 82 32 78 1 83 32 79 1 84 34 80 1 85 35 81 1 86 36 82 1 87 36 83 1 88 36 84 1 89 37 85 1 90 37 86 1 91 38 87 1 92 38 88 1 93 39 89 1 94 39 90 1 95 39 91 1 96 40 92 1 97 40 93 1 98 41 94 1 99 41 95 1 @MOLECULE FDBD00417 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.2642 -2.6325 0.1699 S.2 1 UNK 0.1031 2 O 2.1387 2.3532 0.2103 O.2 1 UNK -0.2144 3 N 0.1238 -1.0910 -0.2512 N.ar 1 UNK -0.1198 4 N1 2.1293 0.0398 0.1792 N.ar 1 UNK -0.0816 5 C -2.0130 0.0059 -0.6781 C.3 1 UNK 0.0321 6 C1 -0.5508 0.1021 -0.3741 C.ar 1 UNK 0.1911 7 C2 -2.8517 -0.0498 0.5953 C.3 1 UNK -0.0464 8 C3 0.0860 1.2725 -0.2263 C.ar 1 UNK 0.1189 9 C4 -4.3366 -0.1216 0.2748 C.3 1 UNK -0.0648 10 C5 1.4707 -1.1692 0.0264 C.ar 1 UNK 0.4839 11 C6 1.5394 1.2907 0.0738 C.ar 1 UNK 0.4179 12 H -0.3803 -1.9286 -0.3672 H 1 UNK 0.4506 13 H1 3.0929 0.0087 0.3785 H 1 UNK 0.4543 14 H2 -2.1908 -0.8811 -1.2495 H 1 UNK 0.0372 15 H3 -2.2977 0.8791 -1.2271 H 1 UNK 0.0372 16 H4 -2.6624 0.8285 1.1763 H 1 UNK 0.0268 17 H5 -2.5805 -0.9295 1.1407 H 1 UNK 0.0268 18 H6 -0.4334 2.1592 -0.3210 H 1 UNK 0.0783 19 H7 -4.6262 0.7516 -0.2716 H 1 UNK 0.0230 20 H8 -4.8959 -0.1743 1.1855 H 1 UNK 0.0230 21 H9 -4.5325 -0.9926 -0.3150 H 1 UNK 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 6 ar 4 3 10 ar 5 4 10 ar 6 4 11 ar 7 5 6 1 8 5 7 1 9 6 8 ar 10 7 9 1 11 8 11 ar 12 3 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBD00418 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9089 -0.0435 0.0031 O.3 1 UNK -0.2952 2 O1 -0.4241 1.3276 0.0004 O.2 1 UNK -0.2740 3 N 0.6744 -0.7068 -0.0029 N.am 1 UNK -0.1977 4 C -0.4342 0.0984 -0.0036 C.2 1 UNK 0.2323 5 C1 -1.7250 -0.6756 0.0031 C.3 1 UNK 0.0141 6 H 2.6266 -0.6961 0.0031 H 1 UNK 0.2414 7 H1 0.6079 -1.6890 -0.0064 H 1 UNK 0.1822 8 H2 -2.5497 0.0062 0.0022 H 1 UNK 0.0323 9 H3 -1.7693 -1.2878 0.8796 H 1 UNK 0.0323 10 H4 -1.7737 -1.2954 -0.8677 H 1 UNK 0.0323 @BOND 1 1 3 1 2 2 4 2 3 3 4 am 4 4 5 1 5 1 6 1 6 3 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBD00419 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2932 0.2837 -0.8724 O.3 1 UNK -0.3114 2 O1 -3.4543 -2.4994 -0.2109 O.3 1 UNK -0.3888 3 O2 -4.3104 2.1752 -0.4621 O.3 1 UNK -0.3924 4 O3 4.0335 1.3014 -0.9857 O.3 1 UNK -0.3836 5 N -0.0775 0.2544 -0.0255 N.4 1 UNK -0.1395 6 N1 1.1661 2.0341 0.4677 N.4 1 UNK -0.3031 7 N2 1.5805 -1.4133 -0.4019 N.pl3 1 UNK -0.2509 8 N3 4.0093 -1.4284 -0.0242 N.2 1 UNK -0.2733 9 C -1.2768 -0.5377 -0.2719 C.3 1 UNK 0.2714 10 C1 -1.8907 -1.1501 0.9788 C.3 1 UNK 0.0658 11 C2 -3.3355 -1.3077 0.5632 C.3 1 UNK 0.0923 12 C3 -3.5755 -0.0936 -0.3281 C.3 1 UNK 0.1144 13 C4 -4.1308 1.0977 0.4401 C.3 1 UNK 0.0731 14 C5 1.2214 -0.1582 -0.0785 C.3 1 UNK 0.3015 15 C6 1.9753 0.9504 0.2234 C.3 1 UNK 0.1397 16 C7 -0.0601 1.5817 0.3105 C.3 1 UNK 0.2493 17 C8 3.4551 1.0262 0.2881 C.3 1 UNK 0.1222 18 C9 4.0792 -0.2531 0.8554 C.3 1 UNK 0.0728 19 C10 2.8844 -1.8632 -0.4661 C.2 1 UNK 0.0842 20 H -3.3014 -3.2706 0.3572 H 1 UNK 0.2099 21 H1 -4.6643 2.9415 0.0158 H 1 UNK 0.2095 22 H2 3.6423 2.1106 -1.3504 H 1 UNK 0.2104 23 H3 1.4427 2.9480 0.7076 H 1 UNK 0.1709 24 H4 0.8637 -2.0562 -0.6072 H 1 UNK 0.1586 25 H5 -0.9556 -1.3327 -0.9120 H 1 UNK 0.1416 26 H6 -1.7957 -0.4963 1.8205 H 1 UNK 0.0383 27 H7 -1.4256 -2.0621 1.2899 H 1 UNK 0.0383 28 H8 -4.0221 -1.3697 1.3815 H 1 UNK 0.0623 29 H9 -4.2929 -0.3547 -1.0779 H 1 UNK 0.0647 30 H10 -5.0703 0.8362 0.8804 H 1 UNK 0.0584 31 H11 -3.4505 1.3809 1.2159 H 1 UNK 0.0584 32 H12 -0.9077 2.1589 0.4267 H 1 UNK 0.1600 33 H13 3.6714 1.8373 0.9516 H 1 UNK 0.0679 34 H14 5.1103 -0.0549 1.0613 H 1 UNK 0.0538 35 H15 3.5085 -0.5003 1.7261 H 1 UNK 0.0538 36 H16 2.9757 -2.7494 -0.9870 H 1 UNK 0.0997 @BOND 1 1 9 1 2 1 12 1 3 2 11 1 4 3 13 1 5 4 17 1 6 5 9 1 7 5 14 1 8 5 16 1 9 6 15 1 10 6 16 1 11 7 14 1 12 7 19 1 13 8 18 1 14 8 19 2 15 9 10 1 16 10 11 1 17 11 12 1 18 12 13 1 19 14 15 1 20 15 17 1 21 17 18 1 22 2 20 1 23 3 21 1 24 4 22 1 25 6 23 1 26 7 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 @MOLECULE FDBD00420 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9262 -0.6841 0.1847 O.2 1 UNK -0.4589 2 O1 -1.9069 -0.9016 0.1373 O.2 1 UNK -0.5156 3 O2 0.4864 -2.2724 0.3179 O.3 1 UNK -0.4849 4 O3 -4.1969 -0.8986 0.1036 O.2 1 UNK -0.1910 5 C 1.7101 1.2076 -0.0344 C.ar 1 UNK 0.0250 6 C1 1.6637 -0.1757 0.1122 C.ar 1 UNK 0.1854 7 C2 -0.7108 1.2100 -0.0701 C.ar 1 UNK 0.0756 8 C3 -0.6938 -0.1768 0.0777 C.ar 1 UNK 0.3201 9 C4 0.4872 -0.9183 0.1740 C.ar 1 UNK 0.2605 10 C5 0.4985 1.9204 -0.1282 C.ar 1 UNK -0.0349 11 C6 3.0889 1.5473 -0.0501 C.ar 1 UNK -0.0160 12 C7 -1.9943 1.8883 -0.1608 C.ar 1 UNK -0.0335 13 C8 3.7813 0.3666 0.0859 C.ar 1 UNK 0.0933 14 C9 -3.1326 1.1929 -0.1035 C.ar 1 UNK 0.0811 15 C10 -3.1441 -0.2725 0.0521 C.ar 1 UNK 0.4813 16 C11 1.1371 -3.0330 -0.6985 C.3 1 UNK 0.0793 17 H -1.8760 -1.8328 0.2371 H 1 UNK 0.5656 18 H1 0.5000 2.9466 -0.2377 H 1 UNK 0.0633 19 H2 3.4916 2.4928 -0.1448 H 1 UNK 0.0655 20 H3 -2.0253 2.9140 -0.2702 H 1 UNK 0.0630 21 H4 4.8101 0.2896 0.1096 H 1 UNK 0.1030 22 H5 -4.0309 1.6965 -0.1701 H 1 UNK 0.0748 23 H6 1.0642 -4.0749 -0.4660 H 1 UNK 0.0660 24 H7 2.1678 -2.7504 -0.7507 H 1 UNK 0.0660 25 H8 0.6673 -2.8442 -1.6411 H 1 UNK 0.0660 @BOND 1 1 6 ar 2 1 13 ar 3 2 8 ar 4 2 15 ar 5 3 9 1 6 3 16 1 7 4 15 2 8 5 6 ar 9 5 10 ar 10 5 11 ar 11 6 9 ar 12 7 8 ar 13 7 10 ar 14 7 12 ar 15 8 9 ar 16 11 13 ar 17 12 14 ar 18 14 15 ar 19 2 17 1 20 10 18 1 21 11 19 1 22 12 20 1 23 13 21 1 24 14 22 1 25 16 23 1 26 16 24 1 27 16 25 1 @MOLECULE FDBD00421 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.7063 -1.7201 0.2766 S.O2 1 UNK 0.0753 2 O 1.3103 -1.7610 1.6713 O.2 1 UNK -0.1498 3 O1 2.1062 -2.9244 -0.4250 O.2 1 UNK -0.1498 4 O2 1.1364 2.5400 0.6207 O.2 1 UNK -0.2852 5 O3 -1.4385 2.0355 -0.4365 O.3 1 UNK -0.8163 6 N 0.5089 -0.8888 -0.6500 N.pl3 1 UNK -0.2021 7 N1 -2.0111 -0.1999 0.0338 N.pl3 1 UNK -0.3161 8 N2 -4.0865 -1.3224 0.3387 N.ar 1 UNK -0.2402 9 C 3.0287 -0.5675 0.1765 C.ar 1 UNK 0.1195 10 C1 2.6987 0.7922 0.1308 C.ar 1 UNK 0.0502 11 C2 0.2525 0.4512 -0.1835 C.2 1 UNK 0.0990 12 C3 1.2852 1.2378 0.1813 C.2 1 UNK 0.2105 13 C4 4.3443 -1.0253 0.1256 C.ar 1 UNK -0.0344 14 C5 0.5941 -1.0274 -2.1331 C.3 1 UNK 0.0237 15 C6 3.7575 1.7078 0.0476 C.ar 1 UNK -0.0490 16 C7 -1.1542 0.8621 -0.2122 C.2 1 UNK -0.0528 17 C8 5.3762 -0.0963 0.0390 C.ar 1 UNK -0.0599 18 C9 5.0847 1.2666 0.0010 C.ar 1 UNK -0.0610 19 C10 -3.4262 -0.1709 0.0824 C.ar 1 UNK 0.1217 20 C11 -4.0483 1.0475 -0.1378 C.ar 1 UNK -0.0216 21 C12 -5.4374 1.0865 -0.0918 C.ar 1 UNK -0.0571 22 C13 -5.4358 -1.2456 0.3755 C.ar 1 UNK 0.0297 23 C14 -6.1518 -0.0776 0.1692 C.ar 1 UNK -0.0435 24 H -1.5873 -1.0742 0.1929 H 1 UNK 0.1520 25 H1 4.5494 -2.0364 0.1517 H 1 UNK 0.0637 26 H2 0.7854 -2.0495 -2.3854 H 1 UNK 0.0446 27 H3 1.3886 -0.4138 -2.5036 H 1 UNK 0.0446 28 H4 -0.3306 -0.7183 -2.5739 H 1 UNK 0.0446 29 H5 3.5555 2.7195 0.0204 H 1 UNK 0.0625 30 H6 6.3568 -0.4158 0.0029 H 1 UNK 0.0618 31 H7 5.8520 1.9539 -0.0618 H 1 UNK 0.0618 32 H8 -3.4980 1.8991 -0.3299 H 1 UNK 0.0652 33 H9 -5.9362 1.9758 -0.2507 H 1 UNK 0.0619 34 H10 -5.9650 -2.1102 0.5692 H 1 UNK 0.0830 35 H11 -7.1831 -0.0717 0.2080 H 1 UNK 0.0633 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 9 1 5 4 12 2 6 5 16 0 7 6 11 1 8 6 14 1 9 7 16 1 10 7 19 1 11 8 19 ar 12 8 22 ar 13 9 10 ar 14 9 13 ar 15 10 12 1 16 10 15 ar 17 11 12 0 18 11 16 2 19 13 17 ar 20 15 18 ar 21 17 18 ar 22 19 20 ar 23 20 21 ar 24 21 23 ar 25 22 23 ar 26 7 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 20 32 1 35 21 33 1 36 22 34 1 37 23 35 1 @MOLECULE FDBD00422 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.0017 2.2965 -0.1127 Cl 1 UNK -0.0814 2 Cl1 -4.1511 1.7166 -0.0594 Cl 1 UNK -0.0820 3 N 1.2737 -0.0193 1.3300 N.ar 1 UNK -0.1424 4 N1 2.8011 -0.0380 -0.9795 N.ar 1 UNK -0.1967 5 N2 0.8518 -0.4162 -2.2701 N.pl3 1 UNK -0.3413 6 N3 2.6087 0.1627 1.4011 N.ar 1 UNK -0.1128 7 N4 4.7019 0.3371 0.3458 N.pl3 1 UNK -0.3262 8 C -0.7220 -0.3938 0.1420 C.ar 1 UNK 0.0252 9 C1 0.7176 -0.2067 0.1234 C.ar 1 UNK 0.1342 10 C2 -1.6123 0.6751 0.0405 C.ar 1 UNK 0.0686 11 C3 -1.2065 -1.6959 0.2661 C.ar 1 UNK -0.0509 12 C4 1.4719 -0.2158 -1.0158 C.ar 1 UNK 0.1478 13 C5 -2.9875 0.4419 0.0632 C.ar 1 UNK 0.0599 14 C6 -2.5814 -1.9291 0.2888 C.ar 1 UNK -0.0597 15 C7 -3.4719 -0.8603 0.1875 C.ar 1 UNK -0.0419 16 C8 3.3076 0.1451 0.2490 C.ar 1 UNK 0.2341 17 H 1.3940 -0.4230 -3.0918 H 1 UNK 0.1438 18 H1 -0.1223 -0.5490 -2.3220 H 1 UNK 0.1438 19 H2 5.2570 0.3328 -0.4673 H 1 UNK 0.1452 20 H3 5.1198 0.4754 1.2264 H 1 UNK 0.1452 21 H4 -0.5477 -2.4867 0.3411 H 1 UNK 0.0625 22 H5 -2.9399 -2.8925 0.3805 H 1 UNK 0.0618 23 H6 -4.4892 -1.0329 0.2045 H 1 UNK 0.0633 @BOND 1 1 10 1 2 2 13 1 3 3 6 ar 4 3 9 ar 5 4 12 ar 6 4 16 ar 7 5 12 1 8 6 16 ar 9 7 16 1 10 8 9 1 11 8 10 ar 12 8 11 ar 13 9 12 ar 14 10 13 ar 15 11 14 ar 16 13 15 ar 17 14 15 ar 18 5 17 1 19 5 18 1 20 7 19 1 21 7 20 1 22 11 21 1 23 14 22 1 24 15 23 1 @MOLECULE FDBD00423 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.0000 1.4092 1.0818 F 1 UNK -0.1861 2 F1 0.0001 1.4014 -1.0965 F 1 UNK -0.1861 3 F2 1.3335 -1.0243 -1.0873 F 1 UNK -0.1647 4 F3 1.3173 -1.0144 1.0936 F 1 UNK -0.1647 5 F4 2.3606 0.5613 0.0048 F 1 UNK -0.1647 6 F5 -1.3195 -1.0111 1.0959 F 1 UNK -0.1647 7 F6 -2.3607 0.5612 0.0001 F 1 UNK -0.1647 8 F7 -1.3312 -1.0277 -1.0850 F 1 UNK -0.1647 9 C 0.0000 0.5953 -0.0045 C.3 1 UNK 0.4340 10 C1 1.2637 -0.2255 -0.0015 C.3 1 UNK 0.4633 11 C2 -1.2637 -0.2255 -0.0015 C.3 1 UNK 0.4633 @BOND 1 1 9 1 2 2 9 1 3 3 10 1 4 4 10 1 5 5 10 1 6 6 11 1 7 7 11 1 8 8 11 1 9 9 10 1 10 9 11 1 @MOLECULE FDBD00424 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.1323 -5.0114 0.6383 Cl 1 UNK -0.0835 2 O 5.9852 -0.0398 0.3096 O.3 1 UNK -0.3723 3 O1 8.7307 0.3909 -0.0161 O.3 1 UNK -0.3927 4 N -0.4131 0.5092 -0.0999 N.4 1 UNK 0.2514 5 N1 2.4541 0.7718 -0.3627 N.4 1 UNK 0.2443 6 C 0.4281 -0.6404 -0.4547 C.3 1 UNK 0.0104 7 C1 0.1977 1.7567 -0.5752 C.3 1 UNK 0.0104 8 C2 1.8431 -0.4763 0.1106 C.3 1 UNK 0.0096 9 C3 1.6122 1.9214 -0.0088 C.3 1 UNK 0.0096 10 C4 -1.7616 0.3524 -0.6411 C.3 1 UNK 0.0313 11 C5 3.8019 0.9287 0.1805 C.3 1 UNK -0.0075 12 C6 -2.3618 -1.0075 -0.3164 C.ar 1 UNK 0.0049 13 C7 -2.6857 1.4909 -0.2349 C.ar 1 UNK 0.0048 14 C8 4.6833 -0.2421 -0.2243 C.3 1 UNK 0.0876 15 C9 -2.1635 -2.0519 -1.1965 C.ar 1 UNK -0.0515 16 C10 -3.0873 -1.1560 0.8482 C.ar 1 UNK -0.0515 17 C11 -3.7111 1.8535 -1.0846 C.ar 1 UNK -0.0529 18 C12 -2.4713 2.1267 0.9710 C.ar 1 UNK -0.0529 19 C13 -2.7146 -3.2984 -0.8993 C.ar 1 UNK -0.0429 20 C14 -3.6384 -2.4025 1.1455 C.ar 1 UNK -0.0429 21 C15 -4.5585 2.8971 -0.7123 C.ar 1 UNK -0.0613 22 C16 -3.3188 3.1703 1.3433 C.ar 1 UNK -0.0613 23 C17 -3.4520 -3.4738 0.2718 C.ar 1 UNK 0.0410 24 C18 -4.3624 3.5554 0.5016 C.ar 1 UNK -0.0617 25 C19 6.8612 -1.1044 -0.0346 C.3 1 UNK 0.0710 26 C20 8.2352 -0.8204 0.5411 C.3 1 UNK 0.0676 27 H 9.6099 0.5785 0.3482 H 1 UNK 0.2095 28 H1 -0.4852 0.5533 0.9166 H 1 UNK 0.2048 29 H2 2.5275 0.7282 -1.3791 H 1 UNK 0.2038 30 H3 0.4833 -0.7187 -1.5204 H 1 UNK 0.0868 31 H4 -0.0068 -1.5246 -0.0376 H 1 UNK 0.0868 32 H5 -0.4042 2.5837 -0.2612 H 1 UNK 0.0868 33 H6 0.2579 1.7236 -1.6430 H 1 UNK 0.0868 34 H7 1.7937 -0.4590 1.1793 H 1 UNK 0.0868 35 H8 2.4420 -1.2981 -0.2223 H 1 UNK 0.0868 36 H9 2.0488 2.8122 -0.4097 H 1 UNK 0.0868 37 H10 1.5489 1.9841 1.0575 H 1 UNK 0.0868 38 H11 -1.6626 0.4003 -1.7054 H 1 UNK 0.0958 39 H12 3.7473 0.9748 1.2481 H 1 UNK 0.0837 40 H13 4.2270 1.8303 -0.2084 H 1 UNK 0.0837 41 H14 4.2732 -1.1517 0.1621 H 1 UNK 0.0613 42 H15 4.7335 -0.3083 -1.2911 H 1 UNK 0.0613 43 H16 -1.6164 -1.9129 -2.0604 H 1 UNK 0.0623 44 H17 -3.2199 -0.3578 1.4887 H 1 UNK 0.0623 45 H18 -3.8486 1.3606 -1.9808 H 1 UNK 0.0622 46 H19 -1.6967 1.8349 1.5873 H 1 UNK 0.0622 47 H20 -2.5768 -4.0909 -1.5458 H 1 UNK 0.0632 48 H21 -4.1840 -2.5321 2.0118 H 1 UNK 0.0632 49 H22 -5.3305 3.1821 -1.3350 H 1 UNK 0.0618 50 H23 -3.1737 3.6575 2.2414 H 1 UNK 0.0618 51 H24 -4.9894 4.3274 0.7771 H 1 UNK 0.0618 52 H25 6.9280 -1.1837 -1.0996 H 1 UNK 0.0583 53 H26 6.4859 -2.0239 0.3636 H 1 UNK 0.0583 54 H27 8.1654 -0.7237 1.6044 H 1 UNK 0.0580 55 H28 8.8994 -1.6251 0.3039 H 1 UNK 0.0580 @BOND 1 1 23 1 2 2 14 1 3 2 25 1 4 3 26 1 5 4 6 1 6 4 7 1 7 4 10 1 8 5 8 1 9 5 9 1 10 5 11 1 11 6 8 1 12 7 9 1 13 10 12 1 14 10 13 1 15 11 14 1 16 12 15 ar 17 12 16 ar 18 13 17 ar 19 13 18 ar 20 15 19 ar 21 16 20 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 23 ar 26 21 24 ar 27 22 24 ar 28 25 26 1 29 3 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 26 54 1 57 26 55 1 @MOLECULE FDBD00425 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1679 1.1445 0.1971 O.2 1 UNK -0.4826 2 O1 1.8967 -1.1725 1.5869 O.3 1 UNK -0.3854 3 O2 3.4725 -0.3744 -1.6189 O.3 1 UNK -0.3868 4 O3 5.7983 -0.8665 -0.2269 O.3 1 UNK -0.3924 5 O4 -2.1483 -2.7314 1.2905 O.2 1 UNK -0.2761 6 O5 1.7859 3.5853 0.5484 O.co2 1 UNK -0.5416 7 O6 -0.3301 4.3746 0.1887 O.co2 1 UNK -0.5416 8 N -0.7741 -1.9947 -0.4381 N.am 1 UNK -0.3053 9 N1 -2.7899 0.0973 0.3904 N.pl3 1 UNK -0.1040 10 N2 -5.1003 0.1829 0.4722 N.pl3 1 UNK -0.2892 11 N3 -4.1117 0.8273 -1.4778 N.pl3 1 UNK -0.2892 12 C 0.9015 -0.1670 -0.3347 C.3 1 UNK 0.1502 13 C1 -0.4931 -0.6742 0.0812 C.3 1 UNK 0.1030 14 C2 2.0307 -1.0625 0.1726 C.3 1 UNK 0.1217 15 C3 -1.5692 0.3167 -0.3968 C.3 1 UNK 0.1586 16 C4 3.4215 -0.5319 -0.1963 C.3 1 UNK 0.1075 17 C5 -1.1264 1.7369 -0.2285 C.2 1 UNK 0.0013 18 C6 0.1439 2.0488 0.0631 C.2 1 UNK 0.1429 19 C7 4.5718 -1.4563 0.1961 C.3 1 UNK 0.0727 20 C8 -1.5807 -2.9105 0.2162 C.2 1 UNK 0.2104 21 C9 0.4718 3.4607 0.2661 C.2 1 UNK 0.1061 22 C10 -3.9125 0.3621 -0.1970 C.cat 1 UNK 0.3771 23 C11 -1.7261 -4.1953 -0.5545 C.3 1 UNK 0.0122 24 H 1.0129 -1.5089 1.8027 H 1 UNK 0.2101 25 H1 2.7529 0.2095 -1.9056 H 1 UNK 0.2100 26 H2 6.5369 -1.4459 0.0175 H 1 UNK 0.2095 27 H3 -0.3724 -2.2549 -1.2984 H 1 UNK 0.1492 28 H4 -5.0978 -0.1470 1.3998 H 1 UNK 0.2546 29 H5 -5.9532 0.3845 0.0237 H 1 UNK 0.2546 30 H6 -3.3402 0.9980 -2.0651 H 1 UNK 0.2546 31 H7 -5.0256 0.9892 -1.8061 H 1 UNK 0.2546 32 H8 0.8804 -0.1620 -1.4045 H 1 UNK 0.0780 33 H9 -0.5061 -0.7425 1.1489 H 1 UNK 0.0575 34 H10 1.9481 -2.0200 -0.2978 H 1 UNK 0.0658 35 H11 -1.7474 0.1479 -1.4383 H 1 UNK 0.0796 36 H12 3.5498 0.3833 0.3430 H 1 UNK 0.0643 37 H13 -1.8173 2.4954 -0.3399 H 1 UNK 0.0645 38 H14 4.5826 -1.5865 1.2581 H 1 UNK 0.0584 39 H15 4.4470 -2.4110 -0.2706 H 1 UNK 0.0584 40 H16 -2.3556 -4.8682 -0.0106 H 1 UNK 0.0322 41 H17 -0.7626 -4.6401 -0.6913 H 1 UNK 0.0322 42 H18 -2.1634 -3.9909 -1.5094 H 1 UNK 0.0322 @BOND 1 1 12 1 2 1 18 1 3 2 14 1 4 3 16 1 5 4 19 1 6 5 20 2 7 6 21 ar 8 7 21 ar 9 8 13 1 10 8 20 am 11 9 15 1 12 9 22 2 13 10 22 1 14 11 22 1 15 12 13 1 16 12 14 1 17 13 15 1 18 14 16 1 19 15 17 1 20 16 19 1 21 17 18 2 22 18 21 1 23 20 23 1 24 2 24 1 25 3 25 1 26 4 26 1 27 8 27 1 28 10 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 15 35 1 36 16 36 1 37 17 37 1 38 19 38 1 39 19 39 1 40 23 40 1 41 23 41 1 42 23 42 1 @MOLECULE FDBD00426 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7647 2.2115 2.8010 S.O2 1 UNK 0.0736 2 O 0.0660 2.6326 4.0097 O.2 1 UNK -0.1499 3 O1 2.1478 2.6295 2.6077 O.2 1 UNK -0.1499 4 O2 -1.2631 -0.8198 1.0713 O.3 1 UNK -0.4435 5 O3 -0.4214 -1.9610 -1.3136 O.3 1 UNK -0.4715 6 O4 -3.4782 -1.6352 -0.4224 O.3 1 UNK -0.4914 7 O5 -1.5534 -4.2488 -2.4615 O.3 1 UNK -0.3917 8 N 0.6609 0.4950 2.6938 N.pl3 1 UNK -0.1963 9 N1 2.2979 -0.0459 1.0826 N.ar 1 UNK -0.2044 10 N2 1.7517 -1.2732 -0.9181 N.ar 1 UNK -0.1866 11 N3 4.8247 0.0752 0.3184 N.ar 1 UNK -0.2331 12 N4 4.2782 -1.1526 -1.6819 N.ar 1 UNK -0.2331 13 C -2.5109 4.0618 -1.9667 C.3 1 UNK -0.0127 14 C1 -1.6811 3.5939 -0.7596 C.ar 1 UNK -0.0419 15 C2 -3.1573 5.4287 -1.6541 C.3 1 UNK -0.0560 16 C3 -3.6215 3.0313 -2.2647 C.3 1 UNK -0.0560 17 C4 -1.6872 4.2325 -3.2632 C.3 1 UNK -0.0560 18 C5 -2.2975 3.3974 0.4762 C.ar 1 UNK -0.0562 19 C6 -0.3125 3.3646 -0.9005 C.ar 1 UNK -0.0562 20 C7 -0.1766 2.7427 1.4300 C.ar 1 UNK 0.1086 21 C8 -1.5454 2.9719 1.5709 C.ar 1 UNK -0.0348 22 C9 0.4398 2.9391 0.1943 C.ar 1 UNK -0.0348 23 C10 0.9999 -0.1266 1.4420 C.ar 1 UNK 0.1883 24 C11 0.0326 -0.7553 0.6851 C.ar 1 UNK 0.2307 25 C12 0.4705 -1.3162 -0.4973 C.ar 1 UNK 0.2642 26 C13 2.5999 -0.6321 -0.0916 C.ar 1 UNK 0.2027 27 C14 -1.8264 -2.0755 1.2542 C.ar 1 UNK 0.1702 28 C15 3.9764 -0.5660 -0.5078 C.ar 1 UNK 0.1978 29 C16 0.0973 -2.5159 -2.5165 C.3 1 UNK 0.1143 30 C17 -2.9322 -2.4728 0.5027 C.ar 1 UNK 0.1621 31 C18 -1.2765 -2.9426 2.1983 C.ar 1 UNK -0.0157 32 C19 -3.4883 -3.7375 0.6954 C.ar 1 UNK -0.0163 33 C20 -1.0259 -3.2032 -3.2688 C.3 1 UNK 0.0783 34 C21 -1.8327 -4.2073 2.3910 C.ar 1 UNK -0.0581 35 C22 -2.9386 -4.6047 1.6396 C.ar 1 UNK -0.0581 36 C23 6.1060 0.1180 -0.1023 C.ar 1 UNK 0.0315 37 C24 5.5761 -1.0720 -2.0412 C.ar 1 UNK 0.0315 38 C25 6.5437 -0.4432 -1.2844 C.ar 1 UNK -0.0254 39 C26 -4.6070 -2.1183 -1.1481 C.3 1 UNK 0.0790 40 H -2.2728 -4.6929 -2.9371 H 1 UNK 0.2095 41 H1 0.3777 -0.0446 3.4670 H 1 UNK 0.1754 42 H2 -3.7389 5.3519 -0.7592 H 1 UNK 0.0238 43 H3 -3.7900 5.7183 -2.4669 H 1 UNK 0.0238 44 H4 -2.3910 6.1632 -1.5195 H 1 UNK 0.0238 45 H5 -4.2166 2.8846 -1.3876 H 1 UNK 0.0238 46 H6 -3.1773 2.1018 -2.5539 H 1 UNK 0.0238 47 H7 -4.2402 3.3934 -3.0591 H 1 UNK 0.0238 48 H8 -0.9038 4.9421 -3.0972 H 1 UNK 0.0238 49 H9 -2.3252 4.5826 -4.0476 H 1 UNK 0.0238 50 H10 -1.2623 3.2910 -3.5424 H 1 UNK 0.0238 51 H11 -3.3101 3.5669 0.5805 H 1 UNK 0.0621 52 H12 0.1435 3.5098 -1.8148 H 1 UNK 0.0621 53 H13 -2.0015 2.8266 2.4852 H 1 UNK 0.0637 54 H14 1.4524 2.7696 0.0900 H 1 UNK 0.0637 55 H15 0.8608 -3.2282 -2.2828 H 1 UNK 0.0720 56 H16 0.5149 -1.7388 -3.1220 H 1 UNK 0.0720 57 H17 -0.4582 -2.6485 2.7542 H 1 UNK 0.0655 58 H18 -4.3065 -4.0316 0.1394 H 1 UNK 0.0655 59 H19 -1.7974 -2.4947 -3.4870 H 1 UNK 0.0591 60 H20 -0.6514 -3.6087 -4.1854 H 1 UNK 0.0591 61 H21 -1.4259 -4.8489 3.0895 H 1 UNK 0.0619 62 H22 -3.3501 -5.5403 1.7822 H 1 UNK 0.0619 63 H23 6.7981 0.5979 0.4941 H 1 UNK 0.0831 64 H24 5.8617 -1.5054 -2.9332 H 1 UNK 0.0831 65 H25 7.5304 -0.3958 -1.5831 H 1 UNK 0.0648 66 H26 -4.9358 -1.3683 -1.8368 H 1 UNK 0.0660 67 H27 -5.3985 -2.3473 -0.4655 H 1 UNK 0.0660 68 H28 -4.3335 -3.0016 -1.6864 H 1 UNK 0.0660 @BOND 1 1 2 2 2 1 3 2 3 1 8 1 4 1 20 1 5 4 24 1 6 4 27 1 7 5 25 1 8 5 29 1 9 6 30 1 10 6 39 1 11 7 33 1 12 8 23 1 13 9 23 ar 14 9 26 ar 15 10 25 ar 16 10 26 ar 17 11 28 ar 18 11 36 ar 19 12 28 ar 20 12 37 ar 21 13 14 1 22 13 15 1 23 13 16 1 24 13 17 1 25 14 18 ar 26 14 19 ar 27 18 21 ar 28 19 22 ar 29 20 21 ar 30 20 22 ar 31 23 24 ar 32 24 25 ar 33 26 28 1 34 27 30 ar 35 27 31 ar 36 29 33 1 37 30 32 ar 38 31 34 ar 39 32 35 ar 40 34 35 ar 41 36 38 ar 42 37 38 ar 43 7 40 1 44 8 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 19 52 1 56 21 53 1 57 22 54 1 58 29 55 1 59 29 56 1 60 31 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 35 62 1 66 36 63 1 67 37 64 1 68 38 65 1 69 39 66 1 70 39 67 1 71 39 68 1 @MOLECULE FDBD00427 81 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.0796 -10.2230 1.2444 C.ar 1 UNK -0.0155 2 C1 11.8523 -11.3619 0.4690 C.ar 1 UNK 0.0778 3 C2 12.9218 -11.9485 -0.2098 C.ar 1 UNK 0.1445 4 C3 13.3545 -9.6636 1.3687 C.ar 1 UNK 0.0350 5 C4 14.4321 -10.3106 0.7457 C.ar 1 UNK -0.0160 6 C5 14.2110 -11.4189 -0.0817 C.ar 1 UNK 0.0107 7 C6 15.3773 -12.0325 -0.8277 C.2 1 UNK -0.1227 8 C7 15.8741 -9.8470 0.9552 C.3 1 UNK -0.0184 9 C8 16.6689 -9.9017 -0.3621 C.3 1 UNK -0.0088 10 C9 16.6730 -11.3204 -0.8704 C.2 1 UNK -0.0106 11 C10 17.7912 -11.8991 -1.3356 C.2 1 UNK 0.1938 12 C11 18.0802 -9.3465 -0.0987 C.3 1 UNK -0.0340 13 C12 19.0100 -9.6746 -1.2821 C.3 1 UNK 0.0498 14 C13 19.1361 -11.2111 -1.3787 C.3 1 UNK 0.1491 15 C14 19.9904 -11.7486 -0.2557 C.2 1 UNK -0.0829 16 C15 20.7975 -10.8678 0.6212 C.1 1 UNK -0.1213 17 C16 20.9741 -9.5841 0.2755 C.2 1 UNK 0.2382 18 C17 20.3843 -9.0294 -0.9913 C.3 1 UNK 0.0554 19 N 10.5547 -11.9295 0.3577 N.am 1 UNK -0.2781 20 C18 9.4808 -11.4527 1.0225 C.2 1 UNK 0.2624 21 C19 8.1903 -12.1772 0.7790 C.3 1 UNK 0.0450 22 N1 7.4818 -11.5387 -0.3418 N.4 1 UNK 0.2373 23 C20 6.1650 -12.1496 -0.5912 C.3 1 UNK -0.0199 24 O 9.4919 -10.5014 1.7869 O.2 1 UNK -0.2696 25 O1 21.6416 -8.7849 1.0077 O.2 1 UNK -0.2782 26 C21 21.3915 -11.4184 1.8622 C.2 1 UNK -0.0493 27 O2 21.1482 -12.5690 2.1873 O.3 1 UNK -0.8122 28 N2 22.1933 -10.6563 2.6284 N.pl3 1 UNK -0.3682 29 N3 21.3652 -9.0403 -2.0963 N.4 1 UNK 0.2394 30 C22 20.8365 -8.5610 -3.3823 C.3 1 UNK -0.0426 31 C23 22.1267 -10.2896 -2.2547 C.3 1 UNK -0.0426 32 O3 15.2408 -13.1069 -1.3904 O.3 1 UNK -0.8283 33 O4 17.7456 -13.0989 -1.7715 O.2 1 UNK -0.2890 34 O5 20.0042 -12.9553 -0.0721 O.3 1 UNK -0.8242 35 O6 12.6934 -13.0607 -1.0130 O.3 1 UNK -0.5043 36 C24 5.4978 -11.4233 -1.7737 C.3 1 UNK -0.0193 37 C25 5.2647 -12.0088 0.6519 C.3 1 UNK -0.0193 38 C26 6.3245 -13.6405 -0.9480 C.3 1 UNK -0.0193 39 O7 19.7539 -11.5530 -2.6233 O.3 1 UNK -0.3765 40 N4 13.4931 -8.5204 2.0881 N.pl3 1 UNK -0.3357 41 C27 14.6766 -7.6847 1.9944 C.3 1 UNK 0.0004 42 C28 12.4122 -8.0722 2.9489 C.3 1 UNK 0.0004 43 H 11.2868 -9.7835 1.7378 H 1 UNK 0.0656 44 H1 16.3452 -10.4837 1.6746 H 1 UNK 0.0320 45 H2 15.8595 -8.8350 1.3024 H 1 UNK 0.0320 46 H3 16.2227 -9.2985 -1.1250 H 1 UNK 0.0353 47 H4 18.4733 -9.7887 0.7929 H 1 UNK 0.0277 48 H5 18.0219 -8.2842 0.0156 H 1 UNK 0.0277 49 H6 18.6297 -9.2971 -2.2083 H 1 UNK 0.0396 50 H7 20.1653 -7.9892 -0.8690 H 1 UNK 0.0946 51 H8 10.4328 -12.7079 -0.2326 H 1 UNK 0.1551 52 H9 7.5829 -12.1321 1.6587 H 1 UNK 0.0912 53 H10 8.3917 -13.2008 0.5410 H 1 UNK 0.0912 54 H11 8.0504 -11.6296 -1.1837 H 1 UNK 0.2024 55 H12 7.3306 -10.5598 -0.0984 H 1 UNK 0.2024 56 H13 22.3888 -9.7281 2.3650 H 1 UNK 0.1414 57 H14 22.5844 -11.0270 3.4524 H 1 UNK 0.1414 58 H15 22.0447 -8.3477 -1.7817 H 1 UNK 0.2035 59 H16 20.1155 -9.2589 -3.7539 H 1 UNK 0.0778 60 H17 21.6380 -8.4680 -4.0850 H 1 UNK 0.0778 61 H18 20.3713 -7.6075 -3.2436 H 1 UNK 0.0778 62 H19 21.4709 -11.0675 -2.5859 H 1 UNK 0.0778 63 H20 22.5605 -10.5644 -1.3159 H 1 UNK 0.0778 64 H21 22.9024 -10.1453 -2.9774 H 1 UNK 0.0778 65 H22 11.8278 -13.4101 -1.0943 H 1 UNK 0.2922 66 H23 5.3823 -10.3864 -1.5361 H 1 UNK 0.0287 67 H24 4.5371 -11.8554 -1.9615 H 1 UNK 0.0287 68 H25 6.1104 -11.5234 -2.6453 H 1 UNK 0.0287 69 H26 5.1554 -10.9732 0.8977 H 1 UNK 0.0287 70 H27 5.7108 -12.5257 1.4757 H 1 UNK 0.0287 71 H28 4.3029 -12.4297 0.4453 H 1 UNK 0.0287 72 H29 6.9497 -13.7358 -1.8111 H 1 UNK 0.0287 73 H30 5.3633 -14.0624 -1.1556 H 1 UNK 0.0287 74 H31 6.7712 -14.1584 -0.1251 H 1 UNK 0.0287 75 H32 19.2156 -11.2138 -3.3554 H 1 UNK 0.2112 76 H33 15.3818 -8.1383 1.3297 H 1 UNK 0.0428 77 H34 15.1168 -7.5798 2.9640 H 1 UNK 0.0428 78 H35 14.4034 -6.7201 1.6205 H 1 UNK 0.0428 79 H36 11.6134 -8.7834 2.9180 H 1 UNK 0.0428 80 H37 12.0568 -7.1217 2.6096 H 1 UNK 0.0428 81 H38 12.7702 -7.9814 3.9531 H 1 UNK 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 6 ar 5 3 35 1 6 1 4 ar 7 4 40 1 8 4 5 ar 9 5 6 ar 10 6 7 1 11 7 10 2 12 7 32 0 13 5 8 1 14 8 9 1 15 9 10 1 16 10 11 0 17 11 14 1 18 11 33 2 19 9 12 1 20 12 13 1 21 13 14 1 22 14 15 1 23 14 39 1 24 15 16 2 25 15 34 0 26 16 17 0 27 16 26 2 28 17 18 1 29 17 25 2 30 18 13 1 31 18 29 1 32 19 20 am 33 20 21 1 34 20 24 2 35 21 22 1 36 22 23 1 37 23 36 1 38 23 37 1 39 23 38 1 40 26 27 0 41 26 28 1 42 29 30 1 43 29 31 1 44 40 41 1 45 40 42 1 46 1 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 18 50 1 54 19 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 67 31 64 1 68 35 65 1 69 36 66 1 70 36 67 1 71 36 68 1 72 37 69 1 73 37 70 1 74 37 71 1 75 38 72 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0.6145 1.4640 C.3 1 UNK -0.0078 20 C15 -1.5897 -4.3460 1.6325 C.3 1 UNK -0.0493 21 C16 5.2077 0.3756 -1.3307 C.3 1 UNK 0.0878 22 C17 6.0987 1.0989 0.7214 C.3 1 UNK 0.0878 23 C18 -0.9044 0.0845 -3.5553 C.ar 1 UNK -0.0615 24 C19 -4.0461 2.6590 -0.0962 C.ar 1 UNK -0.0615 25 C20 -0.9810 -2.2325 -2.8753 C.ar 1 UNK -0.0615 26 C21 -2.1382 3.6267 1.0265 C.ar 1 UNK -0.0615 27 C22 -0.8641 -1.2716 -3.8796 C.ar 1 UNK -0.0617 28 C23 -3.4259 3.7539 0.5056 C.ar 1 UNK -0.0617 29 H 3.5336 1.6393 0.2988 H 1 UNK 0.2035 30 H1 -0.0390 0.5969 1.8474 H 1 UNK 0.0334 31 H2 0.5388 -2.1764 0.7132 H 1 UNK 0.0468 32 H3 0.7565 -1.7138 2.3344 H 1 UNK 0.0468 33 H4 1.1731 1.3837 0.0806 H 1 UNK 0.0320 34 H5 1.4302 -0.2460 -0.5244 H 1 UNK 0.0320 35 H6 2.3401 0.7745 2.1490 H 1 UNK 0.0814 36 H7 2.6095 -0.8336 1.5145 H 1 UNK 0.0814 37 H8 -2.5781 -2.9764 2.9130 H 1 UNK 0.0462 38 H9 -0.8720 -3.2291 3.2738 H 1 UNK 0.0462 39 H10 -1.0912 1.4830 -1.9873 H 1 UNK 0.0621 40 H11 -3.8366 0.6257 -0.6214 H 1 UNK 0.0621 41 H12 -1.2250 -2.5489 -0.8042 H 1 UNK 0.0621 42 H13 -0.5181 2.3089 1.3304 H 1 UNK 0.0621 43 H14 3.1122 -0.0312 -1.3048 H 1 UNK 0.0837 44 H15 4.0737 -1.1516 -0.3652 H 1 UNK 0.0837 45 H16 5.0081 -0.3935 1.7893 H 1 UNK 0.0837 46 H17 4.6835 1.2449 2.3111 H 1 UNK 0.0837 47 H18 -2.3120 -4.2407 0.8501 H 1 UNK 0.0245 48 H19 -1.8328 -5.1998 2.2299 H 1 UNK 0.0245 49 H20 -0.6173 -4.4750 1.2051 H 1 UNK 0.0245 50 H21 5.4017 -0.2302 -2.1911 H 1 UNK 0.0613 51 H22 5.0627 1.3945 -1.6236 H 1 UNK 0.0613 52 H23 5.9598 2.1190 0.4298 H 1 UNK 0.0613 53 H24 6.9460 1.0141 1.3693 H 1 UNK 0.0613 54 H25 -0.8180 0.7955 -4.2983 H 1 UNK 0.0618 55 H26 -4.9987 2.7533 -0.4819 H 1 UNK 0.0618 56 H27 -0.9511 -3.2358 -3.1152 H 1 UNK 0.0618 57 H28 -1.6792 4.4368 1.4716 H 1 UNK 0.0618 58 H29 -0.7478 -1.5639 -4.8625 H 1 UNK 0.0618 59 H30 -3.9197 4.6581 0.5655 H 1 UNK 0.0618 @BOND 1 1 9 2 2 2 21 1 3 2 22 1 4 3 7 1 5 3 9 am 6 3 13 1 7 4 12 1 8 4 18 1 9 4 19 1 10 5 6 1 11 5 7 1 12 5 8 1 13 6 9 1 14 6 10 1 15 6 11 1 16 8 12 1 17 10 14 ar 18 10 16 ar 19 11 15 ar 20 11 17 ar 21 13 20 1 22 14 23 ar 23 15 24 ar 24 16 25 ar 25 17 26 ar 26 18 21 1 27 19 22 1 28 23 27 ar 29 24 28 ar 30 25 27 ar 31 26 28 ar 32 4 29 1 33 5 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 25 56 1 60 26 57 1 61 27 58 1 62 28 59 1 @MOLECULE FDBD00429 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4139 3.1040 0.6416 Cl 1 UNK -0.0814 2 S 1.2871 -2.2547 -0.1769 S.O2 1 UNK 0.1824 3 S1 5.8381 0.5942 -0.8168 S.O2 1 UNK 0.0574 4 S2 -3.0164 -0.2354 0.2351 S.3 1 UNK -0.1438 5 O 1.1664 -2.4158 -1.6145 O.2 1 UNK -0.1250 6 O1 1.9964 -3.2403 0.6186 O.2 1 UNK -0.1250 7 O2 5.9844 -0.3918 -1.8758 O.2 1 UNK -0.1532 8 O3 6.1751 1.9867 -1.0669 O.2 1 UNK -0.1532 9 N 0.2157 0.2304 1.1367 N.pl3 1 UNK -0.2002 10 N1 -0.1978 -2.0369 0.4553 N.2 1 UNK 0.0914 11 N2 6.6915 0.0587 0.5619 N.3 1 UNK -0.2035 12 C 2.1678 -0.7433 0.0538 C.ar 1 UNK 0.1808 13 C1 1.5342 0.3273 0.6834 C.ar 1 UNK 0.1490 14 C2 3.4831 -0.6626 -0.4047 C.ar 1 UNK -0.0010 15 C3 4.1891 0.5243 -0.2293 C.ar 1 UNK 0.1254 16 C4 -0.5423 -0.9101 0.9979 C.2 1 UNK 0.3278 17 C5 2.2607 1.5123 0.8506 C.ar 1 UNK 0.0053 18 C6 3.5795 1.6108 0.3975 C.ar 1 UNK 0.0712 19 C7 -1.9475 -0.8301 1.5518 C.3 1 UNK 0.0995 20 C8 -4.5893 -0.2306 1.1310 C.3 1 UNK 0.0193 21 C9 -5.7308 0.2368 0.2706 C.ar 1 UNK -0.0375 22 C10 -6.4536 -0.6887 -0.4709 C.ar 1 UNK -0.0578 23 C11 -6.0481 1.5881 0.2280 C.ar 1 UNK -0.0578 24 C12 -7.5122 -0.2551 -1.2692 C.ar 1 UNK -0.0615 25 C13 -7.1066 2.0217 -0.5702 C.ar 1 UNK -0.0615 26 C14 -7.8386 1.1001 -1.3188 C.ar 1 UNK -0.0617 27 H -0.1893 1.0134 1.5751 H 1 UNK 0.2983 28 H1 7.6913 0.0486 0.3602 H 1 UNK 0.1442 29 H2 6.3846 -0.8826 0.8074 H 1 UNK 0.1442 30 H3 3.9264 -1.4715 -0.8674 H 1 UNK 0.0659 31 H4 1.8180 2.3216 1.3132 H 1 UNK 0.0674 32 H5 -2.2688 -1.7987 1.8734 H 1 UNK 0.0501 33 H6 -1.9833 -0.1694 2.3927 H 1 UNK 0.0501 34 H7 -4.5036 0.4222 1.9745 H 1 UNK 0.0425 35 H8 -4.7971 -1.2350 1.4359 H 1 UNK 0.0425 36 H9 -6.2092 -1.6906 -0.4316 H 1 UNK 0.0621 37 H10 -5.5043 2.2670 0.7833 H 1 UNK 0.0621 38 H11 -8.0538 -0.9369 -1.8230 H 1 UNK 0.0618 39 H12 -7.3482 3.0244 -0.6069 H 1 UNK 0.0618 40 H13 -8.6217 1.4209 -1.9094 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 5 2 3 2 6 2 4 2 10 1 5 2 12 1 6 3 7 2 7 3 8 2 8 3 11 1 9 3 15 1 10 4 19 1 11 4 20 1 12 9 13 1 13 9 16 1 14 10 16 2 15 12 13 ar 16 12 14 ar 17 13 17 ar 18 14 15 ar 19 15 18 ar 20 16 19 1 21 17 18 ar 22 20 21 1 23 21 22 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 26 ar 28 25 26 ar 29 9 27 1 30 11 28 1 31 11 29 1 32 14 30 1 33 17 31 1 34 19 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 22 36 1 39 23 37 1 40 24 38 1 41 25 39 1 42 26 40 1 @MOLECULE FDBD00430 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.6948 -0.3640 -2.1205 O.co2 1 UNK -0.5479 2 O1 4.0713 2.2752 1.2795 O.2 1 UNK -0.2702 3 O2 4.5447 -0.1271 -2.8066 O.co2 1 UNK -0.5479 4 O3 4.2195 -4.4354 1.0209 O.co2 1 UNK -0.5498 5 O4 5.7129 -3.2077 2.2085 O.co2 1 UNK -0.5498 6 N -2.2037 3.0043 0.4138 N.pl3 1 UNK -0.3271 7 N1 3.7291 0.6932 -0.3815 N.am 1 UNK -0.3034 8 N2 -3.9019 0.7691 0.1760 N.ar 1 UNK -0.2419 9 N3 -3.6940 -0.5736 -2.2347 N.ar 1 UNK -0.2324 10 N4 -4.5686 -2.4846 -1.2627 N.ar 1 UNK -0.1932 11 N5 -5.1941 -2.5150 1.0521 N.ar 1 UNK -0.1978 12 N6 -4.9153 -0.5693 2.3629 N.pl3 1 UNK -0.3413 13 N7 -5.4550 -4.4229 -0.2800 N.pl3 1 UNK -0.3274 14 C 5.0924 0.2330 -0.4611 C.3 1 UNK 0.0632 15 C1 5.3888 -0.9118 0.5153 C.3 1 UNK -0.0241 16 C2 -0.8319 2.6776 0.4346 C.ar 1 UNK 0.0298 17 C3 4.5906 -2.2029 0.2935 C.3 1 UNK -0.0112 18 C4 -2.9858 2.8117 -0.7914 C.3 1 UNK 0.0555 19 C5 1.8821 2.0337 0.4747 C.ar 1 UNK 0.0368 20 C6 3.3275 1.6911 0.4958 C.2 1 UNK 0.2446 21 C7 -0.2225 2.1543 -0.7057 C.ar 1 UNK -0.0399 22 C8 -0.0844 2.8791 1.5950 C.ar 1 UNK -0.0399 23 C9 5.3769 -0.1094 -1.9090 C.2 1 UNK 0.0620 24 C10 1.1346 1.8323 -0.6857 C.ar 1 UNK -0.0479 25 C11 1.2725 2.5571 1.6149 C.ar 1 UNK -0.0479 26 C12 -3.4154 1.3764 -0.9173 C.ar 1 UNK 0.0774 27 C13 -2.8464 3.5500 1.5927 C.3 1 UNK 0.0011 28 C14 4.9106 -3.2966 1.2895 C.2 1 UNK 0.0418 29 C15 -3.3129 0.7122 -2.1087 C.ar 1 UNK 0.0528 30 C16 -4.2826 -0.5165 0.0483 C.ar 1 UNK 0.1477 31 C17 -4.1834 -1.2067 -1.1618 C.ar 1 UNK 0.1851 32 C18 -4.7965 -1.2314 1.1133 C.ar 1 UNK 0.1491 33 C19 -5.0538 -3.0753 -0.1546 C.ar 1 UNK 0.2163 34 H 3.0564 0.2839 -0.9724 H 1 UNK 0.1496 35 H1 -5.2776 -1.0498 3.1421 H 1 UNK 0.1438 36 H2 -4.6355 0.3705 2.4506 H 1 UNK 0.1438 37 H3 -5.3726 -4.8824 -1.1468 H 1 UNK 0.1452 38 H4 -5.8172 -4.9032 0.4993 H 1 UNK 0.1452 39 H5 5.7618 1.0070 -0.1484 H 1 UNK 0.0560 40 H6 5.1789 -0.5621 1.5045 H 1 UNK 0.0290 41 H7 6.4138 -1.1729 0.3540 H 1 UNK 0.0290 42 H8 4.8054 -2.5679 -0.6891 H 1 UNK 0.0325 43 H9 3.5572 -1.9568 0.4217 H 1 UNK 0.0325 44 H10 -2.3933 3.0777 -1.6418 H 1 UNK 0.0529 45 H11 -3.8574 3.4303 -0.7406 H 1 UNK 0.0529 46 H12 -0.7756 2.0054 -1.5641 H 1 UNK 0.0636 47 H13 -0.5353 3.2664 2.4386 H 1 UNK 0.0636 48 H14 1.5856 1.4451 -1.5293 H 1 UNK 0.0626 49 H15 1.8256 2.7061 2.4733 H 1 UNK 0.0626 50 H16 -2.1319 3.6259 2.3856 H 1 UNK 0.0428 51 H17 -3.6459 2.9057 1.8936 H 1 UNK 0.0428 52 H18 -3.2359 4.5212 1.3693 H 1 UNK 0.0428 53 H19 -2.9345 1.2081 -2.9308 H 1 UNK 0.0849 @BOND 1 1 23 ar 2 2 20 2 3 3 23 ar 4 4 28 ar 5 5 28 ar 6 6 16 1 7 6 18 1 8 6 27 1 9 7 14 1 10 7 20 am 11 8 26 ar 12 8 30 ar 13 9 29 ar 14 9 31 ar 15 10 31 ar 16 10 33 ar 17 11 32 ar 18 11 33 ar 19 12 32 1 20 13 33 1 21 14 15 1 22 14 23 1 23 15 17 1 24 16 21 ar 25 16 22 ar 26 17 28 1 27 18 26 1 28 19 20 1 29 19 24 ar 30 19 25 ar 31 21 24 ar 32 22 25 ar 33 26 29 ar 34 30 31 ar 35 30 32 ar 36 7 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 25 49 1 52 27 50 1 53 27 51 1 54 27 52 1 55 29 53 1 @MOLECULE FDBD00431 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0649 2.9296 -0.7569 O.2 1 UNK -0.2521 2 N -0.0003 0.8924 -0.2539 N.am 1 UNK -0.2235 3 N1 -1.1919 2.8293 -0.9143 N.am 1 UNK -0.3126 4 C 1.2150 0.1984 0.0798 C.ar 1 UNK 0.0499 5 C1 -1.2113 0.1925 0.0767 C.ar 1 UNK 0.0499 6 C2 1.5118 -1.0876 -0.4121 C.ar 1 UNK -0.0032 7 C3 -1.5090 -1.0920 -0.4135 C.ar 1 UNK -0.0032 8 C4 0.6693 -1.8018 -1.3758 C.2 1 UNK -0.0522 9 C5 -0.6674 -1.8031 -1.3783 C.2 1 UNK -0.0522 10 C6 2.1492 0.8267 0.9279 C.ar 1 UNK -0.0393 11 C7 -2.1272 0.8106 0.9530 C.ar 1 UNK -0.0393 12 C8 2.7308 -1.6980 -0.0624 C.ar 1 UNK -0.0528 13 C9 -2.7213 -1.7062 -0.0493 C.ar 1 UNK -0.0528 14 C10 0.0361 2.2626 -0.6127 C.2 1 UNK 0.3084 15 C11 3.3466 0.2018 1.2779 C.ar 1 UNK -0.0600 16 C12 -3.3173 0.1821 1.3183 C.ar 1 UNK -0.0600 17 C13 3.6384 -1.0609 0.7815 C.ar 1 UNK -0.0611 18 C14 -3.6162 -1.0763 0.8140 C.ar 1 UNK -0.0611 19 H -1.2462 3.7778 -1.1725 H 1 UNK 0.1465 20 H1 -2.0100 2.2834 -0.8704 H 1 UNK 0.1465 21 H2 1.1461 -2.3471 -2.1109 H 1 UNK 0.0624 22 H3 -1.1424 -2.3464 -2.1160 H 1 UNK 0.0624 23 H4 1.9434 1.7680 1.2975 H 1 UNK 0.0636 24 H5 -1.9125 1.7464 1.3314 H 1 UNK 0.0636 25 H6 2.9562 -2.6328 -0.4371 H 1 UNK 0.0624 26 H7 -2.9517 -2.6383 -0.4275 H 1 UNK 0.0624 27 H8 4.0141 0.6777 1.9048 H 1 UNK 0.0618 28 H9 -3.9739 0.6511 1.9617 H 1 UNK 0.0618 29 H10 4.5237 -1.5260 1.0362 H 1 UNK 0.0618 30 H11 -4.4978 -1.5437 1.0773 H 1 UNK 0.0618 @BOND 1 1 14 2 2 2 4 1 3 2 5 1 4 2 14 am 5 3 14 am 6 4 6 ar 7 4 10 ar 8 5 7 ar 9 5 11 ar 10 6 8 1 11 6 12 ar 12 7 9 1 13 7 13 ar 14 8 9 2 15 10 15 ar 16 11 16 ar 17 12 17 ar 18 13 18 ar 19 15 17 ar 20 16 18 ar 21 3 19 1 22 3 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 @MOLECULE FDBD00432 169 174 0 0 0 SMALL USER_CHARGES @ATOM 1 S -8.8724 12.7701 -0.1398 S.3 1 UNK -0.0512 2 S1 14.4021 28.0008 0.1048 S.3 1 UNK -0.0512 3 O 5.5633 14.5577 -2.0455 O.3 1 UNK -0.4914 4 O1 27.2754 0.7736 2.1546 O.3 1 UNK -0.4914 5 O2 7.4578 16.0818 -0.6973 O.3 1 UNK -0.4914 6 O3 28.2278 3.1908 1.1855 O.3 1 UNK -0.4914 7 O4 12.1693 8.0390 0.4196 O.3 1 UNK -0.4645 8 O5 18.0440 3.9138 -0.5961 O.3 1 UNK -0.4645 9 O6 10.0826 7.3228 -0.0774 O.2 1 UNK -0.2506 10 O7 18.6227 2.0494 0.5469 O.2 1 UNK -0.2506 11 O8 2.0084 12.5493 0.6172 O.3 1 UNK -0.4914 12 O9 25.3940 -4.1218 1.6313 O.3 1 UNK -0.4914 13 O10 0.3185 10.5111 -0.2191 O.3 1 UNK -0.4915 14 O11 27.0698 -4.2322 -0.6217 O.3 1 UNK -0.4915 15 O12 -8.6560 13.3455 1.1840 O.3 1 UNK -0.7202 16 O13 14.6652 28.5618 -1.2164 O.3 1 UNK -0.7202 17 O14 -7.7231 13.0454 -0.9799 O.2 1 UNK -0.1803 18 O15 -10.0565 13.3588 -0.7347 O.2 1 UNK -0.1803 19 O16 15.4126 28.4638 1.0360 O.2 1 UNK -0.1803 20 O17 13.0940 28.4300 0.5601 O.2 1 UNK -0.1803 21 N 7.9685 9.9379 1.1628 N.4 1 UNK 0.2474 22 N1 22.3922 1.9487 -1.4754 N.4 1 UNK 0.2474 23 C 6.7181 10.5716 0.7014 C.3 1 UNK 0.0110 24 C1 23.4177 0.9892 -1.0067 C.3 1 UNK 0.0110 25 C2 8.4676 10.7066 2.3187 C.3 1 UNK -0.0256 26 C3 22.8504 3.3542 -1.5461 C.3 1 UNK -0.0256 27 C4 8.9450 9.8719 0.0579 C.3 1 UNK -0.0195 28 C5 21.1842 1.9033 -0.6275 C.3 1 UNK -0.0195 29 C6 6.9635 12.0235 0.2798 C.ar 1 UNK 0.0076 30 C7 24.6725 1.5766 -0.3584 C.ar 1 UNK 0.0076 31 C8 8.8873 12.1467 1.9498 C.3 1 UNK 0.0133 32 C9 24.3411 3.5163 -1.9065 C.3 1 UNK 0.0133 33 C10 7.6877 8.5718 1.6309 C.3 1 UNK -0.0407 34 C11 22.0312 1.5166 -2.8344 C.3 1 UNK -0.0407 35 C12 5.9991 9.7642 -0.4038 C.3 1 UNK 0.0201 36 C13 22.9037 -0.3248 -0.3744 C.3 1 UNK 0.0201 37 C14 7.9614 12.7740 0.9087 C.ar 1 UNK -0.0302 38 C15 25.1434 2.8023 -0.8283 C.ar 1 UNK -0.0302 39 C16 10.3862 9.6097 0.5435 C.3 1 UNK 0.0850 40 C17 20.0786 2.8300 -1.1803 C.3 1 UNK 0.0850 41 C18 6.1990 12.6155 -0.7291 C.ar 1 UNK -0.0075 42 C19 25.3584 0.9243 0.6690 C.ar 1 UNK -0.0075 43 C20 4.4832 9.9467 -0.3196 C.ar 1 UNK -0.0380 44 C21 23.9780 -1.4058 -0.4574 C.ar 1 UNK -0.0380 45 C22 8.1221 14.1234 0.5829 C.ar 1 UNK -0.0125 46 C23 26.3192 3.3508 -0.3119 C.ar 1 UNK -0.0125 47 C24 6.3543 13.9655 -1.0578 C.ar 1 UNK 0.1620 48 C25 26.5537 1.4512 1.1696 C.ar 1 UNK 0.1620 49 C26 7.3150 14.7282 -0.3872 C.ar 1 UNK 0.1618 50 C27 27.0351 2.6699 0.6788 C.ar 1 UNK 0.1618 51 C28 10.8522 8.2083 0.2645 C.2 1 UNK 0.3122 52 C29 18.8468 2.8808 -0.3209 C.2 1 UNK 0.3122 53 C30 3.9336 11.1375 0.1611 C.ar 1 UNK -0.0129 54 C31 24.1910 -2.2684 0.6210 C.ar 1 UNK -0.0129 55 C32 3.6314 8.9187 -0.7304 C.ar 1 UNK -0.0547 56 C33 24.7581 -1.5305 -1.6089 C.ar 1 UNK -0.0547 57 C34 2.5504 11.3382 0.1805 C.ar 1 UNK 0.1617 58 C35 25.2003 -3.2362 0.5687 C.ar 1 UNK 0.1617 59 C36 2.2469 9.1032 -0.6892 C.ar 1 UNK -0.0160 60 C37 25.7849 -2.4758 -1.6538 C.ar 1 UNK -0.0160 61 C38 1.7005 10.3127 -0.2442 C.ar 1 UNK 0.1615 62 C39 26.0205 -3.3160 -0.5628 C.ar 1 UNK 0.1615 63 C40 12.5946 6.6970 0.1465 C.3 1 UNK 0.0925 64 C41 16.8672 3.9375 0.2223 C.3 1 UNK 0.0925 65 C42 14.1342 6.6799 0.1793 C.3 1 UNK -0.0184 66 C43 16.2112 5.3200 0.0517 C.3 1 UNK -0.0184 67 C44 4.5694 13.7026 -2.6276 C.3 1 UNK 0.0790 68 C45 26.8049 -0.5480 2.4514 C.3 1 UNK 0.0790 69 C46 14.6806 5.2401 0.2006 C.3 1 UNK -0.0469 70 C47 8.3855 16.8006 0.1254 C.3 1 UNK 0.0790 71 C48 28.6692 4.4088 0.5719 C.3 1 UNK 0.0790 72 C49 2.9658 13.5811 0.8911 C.3 1 UNK 0.0790 73 C50 24.4389 -4.0112 2.6942 C.3 1 UNK 0.0790 74 C51 -0.4617 9.4153 -0.7133 C.3 1 UNK 0.0790 75 C52 27.9327 -4.1625 0.5196 C.3 1 UNK 0.0790 76 C53 -9.0911 11.0212 0.0129 C.ar 1 UNK 0.0766 77 C54 14.4480 26.2349 0.0085 C.ar 1 UNK 0.0766 78 C55 -7.9809 10.1731 -0.0196 C.ar 1 UNK -0.0378 79 C56 15.6594 25.5578 0.1731 C.ar 1 UNK -0.0378 80 C57 -10.3688 10.4917 0.2104 C.ar 1 UNK -0.0378 81 C58 13.2816 25.5204 -0.2761 C.ar 1 UNK -0.0378 82 C59 -8.1506 8.7942 0.1268 C.ar 1 UNK -0.0600 83 C60 15.7007 24.1651 0.0715 C.ar 1 UNK -0.0600 84 C61 -10.5388 9.1125 0.3566 C.ar 1 UNK -0.0600 85 C62 13.3226 24.1273 -0.3774 C.ar 1 UNK -0.0600 86 C63 -9.4299 8.2637 0.3136 C.ar 1 UNK -0.0616 87 C64 14.5319 23.4497 -0.2024 C.ar 1 UNK -0.0616 88 H 6.0493 10.5762 1.5366 H 1 UNK 0.0908 89 H1 23.7926 0.6556 -1.9517 H 1 UNK 0.0908 90 H2 9.3163 10.1978 2.7258 H 1 UNK 0.0818 91 H3 7.6675 10.7775 3.0256 H 1 UNK 0.0818 92 H4 22.6845 3.8095 -0.5921 H 1 UNK 0.0818 93 H5 22.2921 3.8203 -2.3310 H 1 UNK 0.0818 94 H6 8.9267 10.8026 -0.4697 H 1 UNK 0.0820 95 H7 8.6640 9.0521 -0.5698 H 1 UNK 0.0820 96 H8 21.4406 2.2179 0.3625 H 1 UNK 0.0820 97 H9 20.8129 0.8998 -0.6201 H 1 UNK 0.0820 98 H10 9.8821 12.1247 1.5563 H 1 UNK 0.0365 99 H11 8.8303 12.7410 2.8378 H 1 UNK 0.0365 100 H12 24.6018 4.5538 -1.9313 H 1 UNK 0.0365 101 H13 24.5466 3.1014 -2.8711 H 1 UNK 0.0365 102 H14 6.9802 8.6079 2.4328 H 1 UNK 0.0778 103 H15 8.5942 8.1194 1.9752 H 1 UNK 0.0778 104 H16 7.2846 7.9945 0.8252 H 1 UNK 0.0778 105 H17 22.8988 1.5449 -3.4599 H 1 UNK 0.0778 106 H18 21.2843 2.1724 -3.2306 H 1 UNK 0.0778 107 H19 21.6479 0.5182 -2.8012 H 1 UNK 0.0778 108 H20 6.2334 8.7267 -0.2874 H 1 UNK 0.0372 109 H21 6.3323 10.1198 -1.3564 H 1 UNK 0.0372 110 H22 22.0314 -0.6524 -0.9003 H 1 UNK 0.0372 111 H23 22.6657 -0.1476 0.6536 H 1 UNK 0.0372 112 H24 10.4267 9.7790 1.5992 H 1 UNK 0.0431 113 H25 11.0311 10.2748 0.0081 H 1 UNK 0.0431 114 H26 19.7985 2.4794 -2.1517 H 1 UNK 0.0431 115 H27 20.4838 3.8200 -1.2045 H 1 UNK 0.0431 116 H28 5.5072 12.0458 -1.2409 H 1 UNK 0.0660 117 H29 24.9807 0.0477 1.0614 H 1 UNK 0.0660 118 H30 8.8452 14.6810 1.0638 H 1 UNK 0.0658 119 H31 26.6606 4.2598 -0.6615 H 1 UNK 0.0658 120 H32 4.5592 11.8815 0.5077 H 1 UNK 0.0658 121 H33 23.5992 -2.1911 1.4629 H 1 UNK 0.0658 122 H34 4.0239 8.0244 -1.0638 H 1 UNK 0.0621 123 H35 24.5762 -0.9254 -2.4249 H 1 UNK 0.0621 124 H36 1.6208 8.3399 -0.9899 H 1 UNK 0.0655 125 H37 26.3733 -2.5542 -2.4980 H 1 UNK 0.0655 126 H38 12.2470 6.3935 -0.8189 H 1 UNK 0.0697 127 H39 12.1960 6.0214 0.8742 H 1 UNK 0.0697 128 H40 17.1322 3.7831 1.2474 H 1 UNK 0.0697 129 H41 16.1906 3.1613 -0.0687 H 1 UNK 0.0697 130 H42 14.4693 7.1923 1.0568 H 1 UNK 0.0298 131 H43 14.4949 7.1636 -0.7043 H 1 UNK 0.0298 132 H44 16.4467 5.6991 -0.9208 H 1 UNK 0.0298 133 H45 16.5896 5.9678 0.8147 H 1 UNK 0.0298 134 H46 4.0204 14.2463 -3.3678 H 1 UNK 0.0660 135 H47 3.9001 13.3631 -1.8650 H 1 UNK 0.0660 136 H48 5.0464 12.8607 -3.0842 H 1 UNK 0.0660 137 H49 27.4182 -0.9823 3.2131 H 1 UNK 0.0660 138 H50 26.8528 -1.1504 1.5684 H 1 UNK 0.0660 139 H51 25.7926 -0.4976 2.7942 H 1 UNK 0.0660 140 H52 14.2640 4.6798 -0.6102 H 1 UNK 0.0267 141 H53 14.4173 4.7520 1.1157 H 1 UNK 0.0267 142 H54 8.4238 17.8226 -0.1893 H 1 UNK 0.0660 143 H55 9.3574 16.3625 0.0336 H 1 UNK 0.0660 144 H56 8.0679 16.7534 1.1461 H 1 UNK 0.0660 145 H57 29.5849 4.7255 1.0260 H 1 UNK 0.0660 146 H58 27.9246 5.1656 0.7052 H 1 UNK 0.0660 147 H59 28.8276 4.2445 -0.4735 H 1 UNK 0.0660 148 H60 2.4558 14.4634 1.2172 H 1 UNK 0.0660 149 H61 3.5207 13.7978 0.0023 H 1 UNK 0.0660 150 H62 3.6352 13.2520 1.6582 H 1 UNK 0.0660 151 H63 24.6693 -4.7258 3.4565 H 1 UNK 0.0660 152 H64 23.4573 -4.2005 2.3128 H 1 UNK 0.0660 153 H65 24.4771 -3.0247 3.1068 H 1 UNK 0.0660 154 H66 -1.5012 9.6619 -0.6534 H 1 UNK 0.0660 155 H67 -0.2672 8.5442 -0.1231 H 1 UNK 0.0660 156 H68 -0.1992 9.2216 -1.7324 H 1 UNK 0.0660 157 H69 28.7156 -4.8850 0.4195 H 1 UNK 0.0660 158 H70 27.3693 -4.3677 1.4058 H 1 UNK 0.0660 159 H71 28.3578 -3.1828 0.5860 H 1 UNK 0.0660 160 H72 -7.0356 10.5655 -0.1518 H 1 UNK 0.0636 161 H73 16.5235 26.0866 0.3697 H 1 UNK 0.0636 162 H74 -11.1872 11.1193 0.2483 H 1 UNK 0.0636 163 H75 12.3897 26.0215 -0.4115 H 1 UNK 0.0636 164 H76 -7.3313 8.1674 0.0970 H 1 UNK 0.0618 165 H77 16.5942 23.6647 0.1987 H 1 UNK 0.0618 166 H78 -11.4833 8.7209 0.4963 H 1 UNK 0.0618 167 H79 12.4598 23.5991 -0.5814 H 1 UNK 0.0618 168 H80 -9.5555 7.2449 0.4198 H 1 UNK 0.0618 169 H81 14.5620 22.4207 -0.2754 H 1 UNK 0.0618 @BOND 1 1 15 1 2 1 17 2 3 1 18 2 4 1 76 1 5 2 16 1 6 2 19 2 7 2 20 2 8 2 77 1 9 47 3 1 10 3 67 1 11 48 4 1 12 4 68 1 13 49 5 1 14 5 70 1 15 50 6 1 16 6 71 1 17 7 51 1 18 63 7 1 19 8 52 1 20 64 8 1 21 51 9 2 22 52 10 2 23 57 11 1 24 11 72 1 25 58 12 1 26 12 73 1 27 61 13 1 28 13 74 1 29 62 14 1 30 14 75 1 31 21 23 1 32 21 25 1 33 27 21 1 34 21 33 1 35 22 24 1 36 22 26 1 37 28 22 1 38 22 34 1 39 23 29 1 40 23 35 1 41 24 30 1 42 24 36 1 43 25 31 1 44 26 32 1 45 39 27 1 46 40 28 1 47 29 37 ar 48 29 41 ar 49 30 38 ar 50 30 42 ar 51 31 37 1 52 32 38 1 53 35 43 1 54 36 44 1 55 37 45 ar 56 38 46 ar 57 51 39 1 58 52 40 1 59 41 47 ar 60 42 48 ar 61 43 53 ar 62 43 55 ar 63 44 54 ar 64 44 56 ar 65 45 49 ar 66 46 50 ar 67 47 49 ar 68 48 50 ar 69 53 57 ar 70 54 58 ar 71 55 59 ar 72 56 60 ar 73 57 61 ar 74 58 62 ar 75 59 61 ar 76 60 62 ar 77 65 63 1 78 66 64 1 79 69 65 1 80 66 69 1 81 76 78 ar 82 76 80 ar 83 77 79 ar 84 77 81 ar 85 78 82 ar 86 79 83 ar 87 80 84 ar 88 81 85 ar 89 82 86 ar 90 83 87 ar 91 84 86 ar 92 85 87 ar 93 23 88 1 94 24 89 1 95 25 90 1 96 25 91 1 97 26 92 1 98 26 93 1 99 27 94 1 100 27 95 1 101 28 96 1 102 28 97 1 103 31 98 1 104 31 99 1 105 32 100 1 106 32 101 1 107 33 102 1 108 33 103 1 109 33 104 1 110 34 105 1 111 34 106 1 112 34 107 1 113 35 108 1 114 35 109 1 115 36 110 1 116 36 111 1 117 39 112 1 118 39 113 1 119 40 114 1 120 40 115 1 121 41 116 1 122 42 117 1 123 45 118 1 124 46 119 1 125 53 120 1 126 54 121 1 127 55 122 1 128 56 123 1 129 59 124 1 130 60 125 1 131 63 126 1 132 63 127 1 133 64 128 1 134 64 129 1 135 65 130 1 136 65 131 1 137 66 132 1 138 66 133 1 139 67 134 1 140 67 135 1 141 67 136 1 142 68 137 1 143 68 138 1 144 68 139 1 145 69 140 1 146 69 141 1 147 70 142 1 148 70 143 1 149 70 144 1 150 71 145 1 151 71 146 1 152 71 147 1 153 72 148 1 154 72 149 1 155 72 150 1 156 73 151 1 157 73 152 1 158 73 153 1 159 74 154 1 160 74 155 1 161 74 156 1 162 75 157 1 163 75 158 1 164 75 159 1 165 78 160 1 166 79 161 1 167 80 162 1 168 81 163 1 169 82 164 1 170 83 165 1 171 84 166 1 172 85 167 1 173 86 168 1 174 87 169 1 @MOLECULE FDBD00433 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.1732 -1.2674 -1.1922 S.3 1 UNK -0.1675 2 S1 0.2619 -1.9553 1.2053 S.3 1 UNK -0.1675 3 O -0.6072 2.0406 0.0301 O.co2 1 UNK -0.5486 4 O1 1.9870 0.6484 -1.2691 O.co2 1 UNK -0.5486 5 O2 -1.9773 0.6621 1.2049 O.co2 1 UNK -0.5486 6 O3 2.3015 0.1638 0.9216 O.co2 1 UNK -0.5486 7 C -0.7660 -0.1805 -0.7552 C.3 1 UNK 0.0582 8 C1 0.4938 -0.9435 -0.3040 C.3 1 UNK 0.0582 9 C2 -1.2016 0.8430 0.2777 C.2 1 UNK 0.0558 10 C3 1.6813 -0.0112 -0.1189 C.2 1 UNK 0.0558 11 H -1.7712 -2.1795 -2.1175 H 1 UNK 0.1023 12 H1 -0.8007 -2.7869 1.0348 H 1 UNK 0.1023 13 H2 -0.4759 0.3257 -1.6521 H 1 UNK 0.0485 14 H3 0.6945 -1.6250 -1.1041 H 1 UNK 0.0485 @BOND 1 1 7 1 2 2 8 1 3 3 9 ar 4 4 10 ar 5 5 9 ar 6 6 10 ar 7 7 8 1 8 7 9 1 9 8 10 1 10 1 11 1 11 2 12 1 12 7 13 1 13 8 14 1 @MOLECULE FDBD00434 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4368 1.2732 1.0164 S.3 1 UNK -0.1312 2 O -2.3371 -2.5512 -0.8209 O.2 1 UNK -0.2731 3 O1 2.1365 -2.0834 1.5679 O.2 1 UNK -0.2692 4 O2 -4.0687 0.1054 -2.0602 O.co2 1 UNK -0.5433 5 O3 -5.4246 -0.5153 -0.3262 O.co2 1 UNK -0.5433 6 N -2.2922 -0.5056 0.3513 N.am 1 UNK -0.2534 7 N1 0.6150 -1.4062 -0.0452 N.am 1 UNK -0.2968 8 N2 4.0509 -2.4041 -0.3977 N.4 1 UNK 0.2307 9 C -1.2603 -0.3003 1.3512 C.3 1 UNK 0.1041 10 C1 -0.5855 -1.5645 0.7752 C.3 1 UNK 0.1285 11 C2 -1.8896 -1.7287 -0.0564 C.2 1 UNK 0.2438 12 C3 -3.2674 0.3985 0.0765 C.2 1 UNK 0.0596 13 C4 -1.9657 2.2463 1.2309 C.3 1 UNK 0.0184 14 C5 -3.1839 1.6808 0.5042 C.2 1 UNK -0.0396 15 C6 1.8981 -1.6842 0.4293 C.2 1 UNK 0.2665 16 C7 -4.2610 2.7210 0.3101 C.3 1 UNK -0.0409 17 C8 -4.3857 -0.0604 -0.7609 C.2 1 UNK 0.0859 18 C9 2.9849 -1.4201 -0.6072 C.3 1 UNK 0.0789 19 C10 3.4882 0.0052 -0.5106 C.ar 1 UNK 0.0091 20 C11 2.8713 0.9906 -1.2607 C.ar 1 UNK -0.0528 21 C12 4.5536 0.2892 0.3252 C.ar 1 UNK -0.0528 22 C13 3.3350 2.3031 -1.1720 C.ar 1 UNK -0.0613 23 C14 5.0171 1.6017 0.4141 C.ar 1 UNK -0.0613 24 C15 4.4078 2.6088 -0.3344 C.ar 1 UNK -0.0617 25 H 0.5138 -1.0900 -0.9720 H 1 UNK 0.1497 26 H1 3.6644 -3.3451 -0.4721 H 1 UNK 0.2005 27 H2 4.4553 -2.2750 0.5297 H 1 UNK 0.2005 28 H3 4.7748 -2.2770 -1.1050 H 1 UNK 0.2005 29 H4 -1.4141 -0.2246 2.4074 H 1 UNK 0.0644 30 H5 -0.1749 -2.3063 1.4279 H 1 UNK 0.0622 31 H6 -1.7867 3.2352 0.8634 H 1 UNK 0.0423 32 H7 -2.1968 2.2233 2.2754 H 1 UNK 0.0423 33 H8 -5.0924 2.2824 -0.2012 H 1 UNK 0.0275 34 H9 -3.8731 3.5321 -0.2700 H 1 UNK 0.0275 35 H10 -4.5808 3.0856 1.2639 H 1 UNK 0.0275 36 H11 2.5970 -1.5280 -1.5986 H 1 UNK 0.1002 37 H12 2.0779 0.7574 -1.8781 H 1 UNK 0.0622 38 H13 4.9998 -0.4608 0.8760 H 1 UNK 0.0622 39 H14 2.8844 3.0481 -1.7261 H 1 UNK 0.0618 40 H15 5.8109 1.8277 1.0337 H 1 UNK 0.0618 41 H16 4.7506 3.5800 -0.2685 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 17 ar 6 5 17 ar 7 6 9 1 8 6 11 am 9 6 12 1 10 7 10 1 11 7 15 am 12 8 18 1 13 9 10 1 14 10 11 1 15 12 14 2 16 12 17 1 17 13 14 1 18 14 16 1 19 15 18 1 20 18 19 1 21 19 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 7 25 1 28 8 26 1 29 8 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 13 31 1 34 13 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 24 41 1 @MOLECULE FDBD00435 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4228 0.4419 -0.0148 N.4 1 UNK 0.2514 2 N1 1.1795 1.6947 0.1172 N.4 1 UNK 0.2455 3 C -0.2439 -0.2971 0.4533 C.3 1 UNK 0.0104 4 C1 -1.2801 1.8731 0.2794 C.3 1 UNK 0.0104 5 C2 -2.6430 -0.0925 0.5865 C.3 1 UNK 0.0313 6 C3 1.0362 0.2633 -0.1762 C.3 1 UNK 0.0098 7 C4 0.0001 2.4343 -0.3489 C.3 1 UNK 0.0098 8 C5 2.3990 2.2286 -0.4861 C.3 1 UNK -0.0123 9 C6 -3.8658 0.7545 0.2663 C.ar 1 UNK 0.0048 10 C7 -2.8642 -1.5586 0.2446 C.ar 1 UNK 0.0048 11 C8 3.6211 1.5312 0.0338 C.2 1 UNK -0.0389 12 C9 -4.2038 1.7873 1.1171 C.ar 1 UNK -0.0529 13 C10 -3.5302 -2.3616 1.1482 C.ar 1 UNK -0.0529 14 C11 -4.6008 0.4646 -0.8652 C.ar 1 UNK -0.0529 15 C12 -2.3918 -2.0419 -0.9586 C.ar 1 UNK -0.0529 16 C13 -5.3250 2.5636 0.8239 C.ar 1 UNK -0.0613 17 C14 -3.7326 -3.7057 0.8350 C.ar 1 UNK -0.0613 18 C15 -5.7220 1.2410 -1.1586 C.ar 1 UNK -0.0613 19 C16 -2.5942 -3.3860 -1.2718 C.ar 1 UNK -0.0613 20 C17 4.4797 0.8651 -0.7545 C.2 1 UNK -0.0536 21 C18 -6.0841 2.2904 -0.3140 C.ar 1 UNK -0.0617 22 C19 -3.2646 -4.2179 -0.3750 C.ar 1 UNK -0.0617 23 C20 5.6994 0.1803 -0.2947 C.ar 1 UNK -0.0251 24 C21 5.8213 -0.1663 1.0419 C.ar 1 UNK -0.0546 25 C22 6.7032 -0.1057 -1.2066 C.ar 1 UNK -0.0546 26 C23 6.9765 -0.8155 1.4775 C.ar 1 UNK -0.0612 27 C24 7.8583 -0.7551 -0.7710 C.ar 1 UNK -0.0612 28 C25 7.9949 -1.1099 0.5711 C.ar 1 UNK -0.0617 29 H -1.4938 0.3269 -1.0258 H 1 UNK 0.2048 30 H1 1.2519 1.8098 1.1281 H 1 UNK 0.2041 31 H2 -0.3457 -1.3273 0.1828 H 1 UNK 0.0868 32 H3 -0.1758 -0.1956 1.5163 H 1 UNK 0.0868 33 H4 -1.2396 2.0107 1.3397 H 1 UNK 0.0868 34 H5 -2.1199 2.3927 -0.1325 H 1 UNK 0.0868 35 H6 -2.5002 -0.0409 1.6457 H 1 UNK 0.0958 36 H7 1.8804 -0.2619 0.2194 H 1 UNK 0.0868 37 H8 0.9807 0.1351 -1.2370 H 1 UNK 0.0868 38 H9 -0.0669 2.3521 -1.4136 H 1 UNK 0.0868 39 H10 0.1025 3.4592 -0.0592 H 1 UNK 0.0868 40 H11 2.4711 3.2718 -0.2592 H 1 UNK 0.0861 41 H12 2.3471 2.0711 -1.5432 H 1 UNK 0.0861 42 H13 3.8112 1.5651 1.0476 H 1 UNK 0.0625 43 H14 -3.6362 1.9821 1.9567 H 1 UNK 0.0622 44 H15 -3.8729 -1.9739 2.0411 H 1 UNK 0.0622 45 H16 -4.3255 -0.3139 -1.4842 H 1 UNK 0.0622 46 H17 -1.8969 -1.4190 -1.6159 H 1 UNK 0.0622 47 H18 -5.5929 3.3400 1.4488 H 1 UNK 0.0618 48 H19 -4.2286 -4.3211 1.4985 H 1 UNK 0.0618 49 H20 -6.2836 1.0390 -2.0005 H 1 UNK 0.0618 50 H21 -2.2479 -3.7650 -2.1671 H 1 UNK 0.0618 51 H22 4.2678 0.8302 -1.7639 H 1 UNK 0.0622 52 H23 -6.9136 2.8647 -0.5310 H 1 UNK 0.0618 53 H24 -3.4143 -5.2123 -0.6068 H 1 UNK 0.0618 54 H25 5.0647 0.0538 1.7083 H 1 UNK 0.0623 55 H26 6.5971 0.1593 -2.1983 H 1 UNK 0.0623 56 H27 7.0776 -1.0780 2.4704 H 1 UNK 0.0618 57 H28 8.6118 -0.9731 -1.4416 H 1 UNK 0.0618 58 H29 8.8495 -1.5903 0.8934 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 6 1 5 2 7 1 6 2 8 1 7 3 6 1 8 4 7 1 9 5 9 1 10 5 10 1 11 8 11 1 12 9 12 ar 13 9 14 ar 14 10 13 ar 15 10 15 ar 16 11 20 2 17 12 16 ar 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 21 ar 22 17 22 ar 23 18 21 ar 24 19 22 ar 25 20 23 1 26 23 24 ar 27 23 25 ar 28 24 26 ar 29 25 27 ar 30 26 28 ar 31 27 28 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 19 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 28 58 1 @MOLECULE FDBD00436 144 138 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.4175 -14.7793 0.8204 C.3 1 UNK 0.0000 2 C1 4.7325 -16.0820 0.3611 C.3 1 UNK 0.0000 3 O 4.4654 -13.8033 1.2814 O.3 1 UNK 0.0000 4 C2 3.8520 -15.8008 -0.8762 C.3 1 UNK 0.0000 5 C3 3.2462 -13.8005 0.5164 C.3 1 UNK 0.0000 6 C4 3.4026 -14.3249 -0.9260 C.3 1 UNK 0.0000 7 O1 6.1599 -14.2530 -0.2840 O.3 1 UNK 0.0000 8 N 3.9056 -16.6229 1.4490 N.3 1 UNK 0.0000 9 O2 4.5711 -16.1201 -2.0687 O.3 1 UNK 0.0000 10 O3 2.1495 -14.2466 -1.6107 O.3 1 UNK 0.0000 11 C5 2.6438 -12.3827 0.5243 C.3 1 UNK 0.0000 12 O4 1.6201 -12.2704 1.5193 O.3 1 UNK 0.0000 13 C6 9.5807 -11.9429 0.0340 C.3 1 UNK 0.0000 14 C7 9.0110 -12.4296 1.3793 C.3 1 UNK 0.0000 15 O5 8.5171 -11.4678 -0.8003 O.3 1 UNK 0.0000 16 C8 8.0583 -13.6081 1.1052 C.3 1 UNK 0.0000 17 C9 7.6076 -12.5230 -1.1348 C.3 1 UNK 0.0000 18 C10 6.9633 -13.1421 0.1241 C.3 1 UNK 0.0000 19 O6 10.4940 -10.8680 0.2623 O.3 1 UNK 0.0000 20 O7 10.0735 -12.8450 2.2413 O.3 1 UNK 0.0000 21 O8 8.7800 -14.7072 0.5393 O.3 1 UNK 0.0000 22 C11 6.5320 -11.9524 -2.0147 C.2 1 UNK 0.0000 23 O9 6.6115 -12.1659 -3.2533 O.co2 1 UNK -0.5000 24 C12 13.8703 -9.6594 -0.2666 C.3 1 UNK 0.0000 25 C13 13.4743 -11.1472 -0.1211 C.3 1 UNK 0.0000 26 O10 13.0553 -8.9718 -1.2237 O.3 1 UNK 0.0000 27 C14 12.3828 -11.5163 -1.1495 C.3 1 UNK 0.0000 28 C15 11.6786 -9.0895 -0.8541 C.3 1 UNK 0.0000 29 C16 11.1923 -10.5510 -0.9463 C.3 1 UNK 0.0000 30 O11 15.2502 -9.5275 -0.6151 O.3 1 UNK 0.0000 31 N1 14.6613 -12.0077 -0.2290 N.3 1 UNK 0.0000 32 O12 11.9189 -12.8665 -1.0094 O.3 1 UNK 0.0000 33 C17 10.8007 -8.1980 -1.7503 C.3 1 UNK 0.0000 34 O13 10.1282 -7.2036 -0.9684 O.3 1 UNK 0.0000 35 C18 17.8535 -6.5921 0.8816 C.3 1 UNK 0.0000 36 C19 18.1244 -8.0533 1.3038 C.3 1 UNK 0.0000 37 O14 16.4440 -6.3237 0.8508 O.3 1 UNK 0.0000 38 C20 17.3947 -9.0045 0.3353 C.3 1 UNK 0.0000 39 C21 15.7607 -7.1539 -0.0985 C.3 1 UNK 0.0000 40 C22 15.9017 -8.6402 0.2985 C.3 1 UNK 0.0000 41 O15 18.4726 -6.2960 -0.3761 O.3 1 UNK 0.0000 42 O16 19.5322 -8.3214 1.3454 O.3 1 UNK 0.0000 43 O17 17.9558 -8.9314 -0.9784 O.3 1 UNK 0.0000 44 C23 14.3259 -6.7149 -0.1434 C.2 1 UNK 0.0000 45 O18 13.6142 -6.8864 0.8830 O.co2 1 UNK -0.5000 46 C24 22.4005 -4.8448 -0.8012 C.3 1 UNK 0.0000 47 C25 22.1921 -6.3674 -0.9153 C.3 1 UNK 0.0000 48 O19 21.5421 -4.3149 0.2216 O.3 1 UNK 0.0000 49 C26 20.7284 -6.6721 -1.2774 C.3 1 UNK 0.0000 50 C27 20.1638 -4.5310 -0.1101 C.3 1 UNK 0.0000 51 C28 19.8657 -6.0445 -0.1697 C.3 1 UNK 0.0000 52 O20 23.7695 -4.5917 -0.4685 O.3 1 UNK 0.0000 53 N2 23.1144 -6.9672 -1.8879 N.3 1 UNK 0.0000 54 O21 20.5341 -8.0882 -1.2943 O.3 1 UNK 0.0000 55 C29 19.2603 -3.8489 0.9330 C.3 1 UNK 0.0000 56 O22 17.9600 -3.6924 0.3590 O.3 1 UNK 0.0000 57 C30 24.0168 -3.1827 -0.4503 C.3 1 UNK 0.0000 58 S 0.2719 -13.1201 1.1015 S.3 1 UNK 0.0000 59 O23 0.5274 -14.5433 1.2039 O.2 1 UNK -0.3300 60 O24 -0.1236 -12.7937 -0.2552 O.2 1 UNK -0.3300 61 O25 -0.8161 -12.7679 2.0152 O.3 1 UNK -0.3300 62 S1 3.8423 -18.2431 1.3303 S.3 1 UNK 0.0000 63 O26 2.9992 -18.7652 2.3874 O.2 1 UNK 0.0000 64 O27 3.2912 -18.6295 0.0456 O.2 1 UNK 0.0000 65 O28 5.2042 -18.8055 1.4700 O.3 1 UNK -1.0000 66 S2 8.9403 -7.8462 -0.0316 S.3 1 UNK 0.0000 67 O29 8.1255 -8.7574 -0.8115 O.2 1 UNK -0.3300 68 O30 9.5121 -8.5392 1.1063 O.2 1 UNK -0.3300 69 O31 8.0961 -6.7665 0.4611 O.3 1 UNK -0.3300 70 S3 15.2509 -12.3123 1.2553 S.3 1 UNK 0.0000 71 O32 15.6949 -11.0832 1.8831 O.2 1 UNK 0.0000 72 O33 14.2216 -12.9296 2.0696 O.2 1 UNK 0.0000 73 O34 16.3992 -13.2387 1.1387 O.3 1 UNK -1.0000 74 S4 16.8683 -3.2284 1.4841 S.3 1 UNK 0.0000 75 O35 16.9046 -4.1337 2.6167 O.2 1 UNK -0.3300 76 O36 17.1644 -1.8796 1.9266 O.2 1 UNK -0.3300 77 O37 15.5374 -3.2636 0.8865 O.3 1 UNK -0.3300 78 S5 23.9858 -8.1192 -1.1422 S.3 1 UNK 0.0000 79 O38 24.9088 -8.7126 -2.0896 O.2 1 UNK 0.0000 80 O39 24.7345 -7.5302 -0.0485 O.2 1 UNK 0.0000 81 O40 23.0896 -9.1638 -0.6119 O.3 1 UNK -1.0000 82 S6 19.8760 -9.8499 1.8069 S.3 1 UNK 0.0000 83 O41 21.2831 -9.9462 2.1420 O.2 1 UNK -0.3300 84 O42 19.0832 -10.2117 2.9663 O.2 1 UNK -0.3300 85 O43 19.5902 -10.7777 0.7137 O.3 1 UNK -0.3300 86 O44 5.5992 -11.2990 -1.4736 O.co2 1 UNK -0.5000 87 O45 13.9043 -6.1986 -1.2121 O.co2 1 UNK -0.5000 88 S7 12.9726 -14.0223 -1.5126 S.3 1 UNK 0.0000 89 O46 12.2084 -15.1212 -2.0685 O.2 1 UNK -0.3300 90 O47 13.8670 -13.5046 -2.5306 O.2 1 UNK -0.3300 91 O48 13.7431 -14.5309 -0.3780 O.3 1 UNK -0.3300 92 Na 1.5283 -16.6660 0.2011 Na 1 UNK 0.0000 93 Na1 7.1118 -10.3706 1.0142 Na 1 UNK 0.0000 94 Na2 6.6952 -14.7464 -2.7359 Na 1 UNK 0.0000 95 Na3 12.0839 -9.4777 1.8292 Na 1 UNK 0.0000 96 Na4 16.3987 -4.8156 -1.3394 Na 1 UNK 0.0000 97 Na5 22.0505 -7.5899 1.3990 Na 1 UNK 0.0000 98 Na6 18.3134 -7.0457 -2.7927 Na 1 UNK 0.0000 99 Na7 11.3811 -14.5902 0.8698 Na 1 UNK 0.0000 100 Na8 7.1334 -16.4517 -1.0962 Na 1 UNK 0.0000 101 Na9 17.2386 -11.4932 -0.7311 Na 1 UNK 0.0000 102 H 6.0631 -15.0003 1.6446 H 1 UNK 0.0000 103 H1 5.4827 -16.8000 0.1029 H 1 UNK 0.0000 104 H2 2.9790 -16.4152 -0.8028 H 1 UNK 0.0000 105 H3 2.5811 -14.4908 0.9918 H 1 UNK 0.0000 106 H4 4.1281 -13.7315 -1.4422 H 1 UNK 0.0000 107 H5 2.9625 -16.2403 1.3813 H 1 UNK 0.0000 108 H6 5.3609 -15.5603 -2.1297 H 1 UNK 0.0000 109 H7 1.4914 -14.7844 -1.1431 H 1 UNK 0.0000 110 H8 2.2227 -12.1752 -0.4372 H 1 UNK 0.0000 111 H9 3.4199 -11.6817 0.7503 H 1 UNK 0.0000 112 H10 10.0827 -12.7576 -0.4447 H 1 UNK 0.0000 113 H11 8.4801 -11.6353 1.8612 H 1 UNK 0.0000 114 H12 7.6140 -13.9305 2.0237 H 1 UNK 0.0000 115 H13 8.1479 -13.2982 -1.6368 H 1 UNK 0.0000 116 H14 6.3566 -12.4152 0.6225 H 1 UNK 0.0000 117 H15 10.5676 -13.5662 1.8210 H 1 UNK 0.0000 118 H16 9.1891 -14.4299 -0.2953 H 1 UNK 0.0000 119 H17 13.7062 -9.2043 0.6878 H 1 UNK 0.0000 120 H18 13.0580 -11.3079 0.8514 H 1 UNK 0.0000 121 H19 12.8058 -11.4311 -2.1286 H 1 UNK 0.0000 122 H20 11.5917 -8.7671 0.1625 H 1 UNK 0.0000 123 H21 10.5414 -10.6614 -1.7883 H 1 UNK 0.0000 124 H22 15.3731 -11.5358 -0.7867 H 1 UNK 0.0000 125 H23 10.0735 -8.8060 -2.2467 H 1 UNK 0.0000 126 H24 11.4256 -7.7083 -2.4676 H 1 UNK 0.0000 127 H25 18.2917 -5.9464 1.6137 H 1 UNK 0.0000 128 H26 17.7471 -8.2137 2.2922 H 1 UNK 0.0000 129 H27 17.5118 -10.0094 0.6838 H 1 UNK 0.0000 130 H28 16.1870 -7.0541 -1.0748 H 1 UNK 0.0000 131 H29 15.4359 -8.7552 1.2549 H 1 UNK 0.0000 132 H30 17.8630 -8.0282 -1.3198 H 1 UNK 0.0000 133 H31 22.1616 -4.3722 -1.7310 H 1 UNK 0.0000 134 H32 22.4093 -6.8077 0.0354 H 1 UNK 0.0000 135 H33 20.4690 -6.2805 -2.2388 H 1 UNK 0.0000 136 H34 19.9639 -4.1043 -1.0707 H 1 UNK 0.0000 137 H35 20.1152 -6.4948 0.7683 H 1 UNK 0.0000 138 H36 23.7387 -6.2495 -2.2560 H 1 UNK 0.0000 139 H37 20.7659 -8.4567 -0.4275 H 1 UNK 0.0000 140 H38 19.6615 -2.8906 1.1893 H 1 UNK 0.0000 141 H39 19.2047 -4.4433 1.8210 H 1 UNK 0.0000 142 H40 25.0418 -3.0037 -0.2009 H 1 UNK 0.0000 143 H41 23.3860 -2.7193 0.2792 H 1 UNK 0.0000 144 H42 23.8075 -2.7714 -1.4157 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 3 1 3 7 1 1 4 2 4 1 5 2 8 1 6 3 5 1 7 4 6 1 8 4 9 1 9 5 6 1 10 5 11 1 11 6 10 1 12 8 62 1 13 11 12 1 14 12 58 1 15 13 14 1 16 13 15 1 17 19 13 1 18 14 16 1 19 14 20 1 20 15 17 1 21 16 18 1 22 16 21 1 23 17 18 1 24 17 22 1 25 18 7 1 26 22 86 ar 27 22 23 ar 28 24 25 1 29 24 26 1 30 30 24 1 31 25 27 1 32 25 31 1 33 26 28 1 34 27 29 1 35 27 32 1 36 28 29 1 37 28 33 1 38 29 19 1 39 31 70 1 40 32 88 1 41 33 34 1 42 34 66 1 43 35 36 1 44 35 37 1 45 41 35 1 46 36 38 1 47 36 42 1 48 37 39 1 49 38 40 1 50 38 43 1 51 39 40 1 52 39 44 1 53 40 30 1 54 42 82 1 55 44 87 ar 56 44 45 ar 57 47 46 1 58 48 46 1 59 46 52 1 60 49 47 1 61 47 53 1 62 50 48 1 63 51 49 1 64 49 54 1 65 51 50 1 66 50 55 1 67 51 41 1 68 52 57 1 69 53 78 1 70 55 56 1 71 56 74 1 72 58 59 2 73 58 60 2 74 58 61 1 75 62 63 2 76 62 64 2 77 62 65 1 78 66 67 2 79 66 68 2 80 66 69 1 81 70 71 2 82 70 72 2 83 70 73 1 84 74 75 2 85 74 76 2 86 74 77 1 87 78 79 2 88 78 80 2 89 78 81 1 90 82 83 2 91 82 84 2 92 82 85 1 93 88 89 2 94 88 90 2 95 88 91 1 96 1 102 1 97 2 103 1 98 4 104 1 99 5 105 1 100 6 106 1 101 8 107 1 102 9 108 1 103 10 109 1 104 11 110 1 105 11 111 1 106 13 112 1 107 14 113 1 108 16 114 1 109 17 115 1 110 18 116 1 111 20 117 1 112 21 118 1 113 24 119 1 114 25 120 1 115 27 121 1 116 28 122 1 117 29 123 1 118 31 124 1 119 33 125 1 120 33 126 1 121 35 127 1 122 36 128 1 123 38 129 1 124 39 130 1 125 40 131 1 126 43 132 1 127 46 133 1 128 47 134 1 129 49 135 1 130 50 136 1 131 51 137 1 132 53 138 1 133 54 139 1 134 55 140 1 135 55 141 1 136 57 142 1 137 57 143 1 138 57 144 1 @MOLECULE FDBD00437 119 127 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.9136 -2.1307 -1.3508 C.ar 1 UNK 0.0017 2 C1 -1.2285 -0.4112 0.7979 C.ar 1 UNK -0.0479 3 C2 -0.9700 -2.4992 -0.3931 C.ar 1 UNK 0.0373 4 C3 4.0493 -2.1029 2.2289 C.3 1 UNK -0.0127 5 C4 3.9614 -1.5077 -0.1480 C.2 1 UNK -0.0680 6 C5 4.6637 -1.5143 0.9887 C.2 1 UNK -0.0425 7 C6 -0.6061 -1.6469 0.6326 C.ar 1 UNK -0.0122 8 C7 0.5222 -2.3025 1.4226 C.3 1 UNK 0.0676 9 C8 0.3924 -2.1779 2.9512 C.3 1 UNK 0.0042 10 N 2.6595 -1.6244 2.3353 N.4 1 UNK 0.2416 11 C9 1.8527 -2.1562 3.4480 C.3 1 UNK -0.0302 12 C10 2.5827 -2.1163 -0.1693 C.3 1 UNK 0.0726 13 O 2.5188 -4.4187 2.0667 O.3 1 UNK -0.3733 14 C11 0.4609 -3.7862 0.9281 C.3 1 UNK 0.0810 15 C12 1.8535 -1.5889 1.1001 C.3 1 UNK 0.0041 16 C13 1.8312 -1.6889 -1.4507 C.3 1 UNK -0.0380 17 C14 1.7844 -0.1586 -1.6311 C.3 1 UNK -0.0642 18 C15 2.6913 -3.6664 -0.2410 C.3 1 UNK 0.1580 19 O1 4.0387 -4.1662 -0.2868 O.3 1 UNK -0.4569 20 C16 6.0294 -4.4744 -1.5763 C.3 1 UNK 0.0332 21 C17 4.6101 -3.9967 -1.4843 C.2 1 UNK 0.3043 22 O2 4.0492 -3.4988 -2.4482 O.2 1 UNK -0.2512 23 C18 1.8566 -4.4422 0.8007 C.3 1 UNK 0.2198 24 C19 1.7687 -5.9001 0.4160 C.2 1 UNK 0.3446 25 C20 2.7970 -7.8729 -0.1837 C.3 1 UNK 0.0818 26 O3 0.7000 -6.4878 0.3415 O.2 1 UNK -0.2474 27 O4 2.9448 -6.4933 0.1779 O.3 1 UNK -0.4658 28 N1 -0.3032 -3.6635 -0.3135 N.pl3 1 UNK -0.3251 29 C21 -0.2677 -4.6242 -1.4007 C.3 1 UNK 0.0011 30 C22 -4.3284 1.1595 0.2764 C.3 1 UNK 0.0420 31 C23 -7.2588 -0.8508 0.6038 C.3 1 UNK -0.0378 32 C24 -7.7346 1.8987 1.2119 C.3 1 UNK -0.0523 33 C25 -8.7618 0.9508 1.2801 C.3 1 UNK -0.0611 34 C26 -6.2402 0.1002 0.5374 C.3 1 UNK 0.0470 35 C27 -4.9455 5.8044 -1.7922 C.3 1 UNK -0.0024 36 C28 -2.6693 4.6579 -1.8684 C.3 1 UNK -0.0113 37 C29 -6.4735 1.4378 0.8329 C.3 1 UNK 0.0033 38 N2 -4.9436 -0.0395 0.2091 N.4 1 UNK -0.3565 39 C30 -4.8189 3.3539 -1.9281 C.3 1 UNK -0.0288 40 C31 -5.2691 2.1185 0.6715 C.3 1 UNK -0.0127 41 C32 -5.0602 3.6174 0.8897 C.3 1 UNK 0.0150 42 C33 -2.6558 2.1033 -1.3806 C.3 1 UNK -0.0197 43 C34 -8.5282 -0.3984 0.9815 C.3 1 UNK -0.0598 44 C35 -3.4134 3.4364 -1.3120 C.3 1 UNK 0.0037 45 N3 -5.5724 4.5168 -1.4318 N.4 1 UNK 0.2377 46 C36 -6.0065 4.4323 -0.0221 C.3 1 UNK -0.0276 47 C37 -3.4529 5.9002 -1.3922 C.3 1 UNK 0.1057 48 O5 -3.3564 5.9943 0.0319 O.3 1 UNK -0.3833 49 C38 -2.5175 -0.8726 -1.2216 C.ar 1 UNK 0.1265 50 O6 -3.4727 -0.4536 -2.1516 O.3 1 UNK -0.4947 51 C39 -3.8199 -1.4158 -3.1550 C.3 1 UNK 0.0788 52 C40 -2.8319 7.1706 -2.0072 C.3 1 UNK -0.0218 53 C41 -2.9037 7.1296 -3.5464 C.3 1 UNK -0.0625 54 C42 -2.1741 -0.0204 -0.1588 C.ar 1 UNK 0.0172 55 C43 -2.8381 1.3575 -0.0378 C.3 1 UNK 0.1362 56 C44 -2.1692 2.1647 1.0490 C.2 1 UNK 0.3235 57 C45 -0.3529 3.3545 1.8145 C.3 1 UNK 0.0817 58 O7 -0.9380 2.5954 0.7482 O.3 1 UNK -0.4670 59 O8 -2.7220 2.3958 2.1140 O.2 1 UNK -0.2494 60 H -2.1592 -2.7629 -2.1286 H 1 UNK 0.0673 61 H1 -1.0000 0.1969 1.5998 H 1 UNK 0.0625 62 H2 4.6047 -1.7922 3.0891 H 1 UNK 0.0861 63 H3 4.0657 -3.1714 2.1742 H 1 UNK 0.0861 64 H4 4.3594 -1.0897 -1.0035 H 1 UNK 0.0579 65 H5 5.6170 -1.1199 1.0154 H 1 UNK 0.0622 66 H6 -0.1355 -3.0151 3.3578 H 1 UNK 0.0328 67 H7 -0.1573 -1.3095 3.2489 H 1 UNK 0.0328 68 H8 2.8804 -0.6547 2.5616 H 1 UNK 0.2040 69 H9 1.9428 -1.5238 4.3064 H 1 UNK 0.0815 70 H10 2.1809 -3.1335 3.7344 H 1 UNK 0.0815 71 H11 2.6058 -3.5012 2.3691 H 1 UNK 0.2111 72 H12 -0.0055 -4.4632 1.6130 H 1 UNK 0.0546 73 H13 1.6653 -0.5743 0.8170 H 1 UNK 0.0870 74 H14 0.8283 -2.0582 -1.3985 H 1 UNK 0.0274 75 H15 2.3603 -2.0966 -2.2866 H 1 UNK 0.0274 76 H16 1.2600 0.2816 -0.8088 H 1 UNK 0.0230 77 H17 1.2788 0.0776 -2.5441 H 1 UNK 0.0230 78 H18 2.7819 0.2271 -1.6657 H 1 UNK 0.0230 79 H19 2.2411 -3.8682 -1.1905 H 1 UNK 0.0780 80 H20 6.3330 -4.8746 -0.6315 H 1 UNK 0.0342 81 H21 6.6655 -3.6545 -1.8373 H 1 UNK 0.0342 82 H22 6.1020 -5.2347 -2.3257 H 1 UNK 0.0342 83 H23 3.7616 -8.2999 -0.3630 H 1 UNK 0.0661 84 H24 2.2035 -7.9475 -1.0709 H 1 UNK 0.0661 85 H25 2.3157 -8.4008 0.6129 H 1 UNK 0.0661 86 H26 -0.9158 -4.2973 -2.1868 H 1 UNK 0.0428 87 H27 -0.5933 -5.5789 -1.0438 H 1 UNK 0.0428 88 H28 0.7322 -4.7046 -1.7731 H 1 UNK 0.0428 89 H29 -7.0840 -1.8439 0.3841 H 1 UNK 0.0638 90 H30 -7.9022 2.8930 1.4318 H 1 UNK 0.0624 91 H31 -9.7099 1.2512 1.5557 H 1 UNK 0.0618 92 H32 -5.4790 6.5901 -1.2993 H 1 UNK 0.0843 93 H33 -4.9909 5.8882 -2.8579 H 1 UNK 0.0843 94 H34 -1.6683 4.6848 -1.4913 H 1 UNK 0.0299 95 H35 -2.6100 4.6226 -2.9362 H 1 UNK 0.0299 96 H36 -4.5097 -0.8868 -0.0419 H 1 UNK 0.1656 97 H37 -5.3004 2.4473 -1.6261 H 1 UNK 0.0817 98 H38 -4.7693 3.3576 -2.9969 H 1 UNK 0.0817 99 H39 -4.0460 3.8691 0.6598 H 1 UNK 0.0366 100 H40 -5.2751 3.8525 1.9112 H 1 UNK 0.0366 101 H41 -1.6158 2.2889 -1.5507 H 1 UNK 0.0287 102 H42 -3.0393 1.5077 -2.1826 H 1 UNK 0.0287 103 H43 -9.3079 -1.0719 1.0413 H 1 UNK 0.0618 104 H44 -3.4967 3.6011 -0.2580 H 1 UNK 0.0354 105 H45 -6.4541 4.4830 -1.9435 H 1 UNK 0.2035 106 H46 -6.9730 3.9738 0.0036 H 1 UNK 0.0818 107 H47 -6.0094 5.4328 0.3571 H 1 UNK 0.0818 108 H48 -3.7433 5.2015 0.4353 H 1 UNK 0.2104 109 H49 -4.5537 -0.9973 -3.8117 H 1 UNK 0.0660 110 H50 -4.2184 -2.2915 -2.6867 H 1 UNK 0.0660 111 H51 -2.9469 -1.6771 -3.7158 H 1 UNK 0.0660 112 H52 -1.8075 7.2405 -1.7062 H 1 UNK 0.0292 113 H53 -3.3822 8.0210 -1.6623 H 1 UNK 0.0292 114 H54 -2.3570 6.2832 -3.9065 H 1 UNK 0.0231 115 H55 -2.4783 8.0258 -3.9473 H 1 UNK 0.0231 116 H56 -3.9256 7.0513 -3.8538 H 1 UNK 0.0231 117 H57 0.6267 3.6756 1.5279 H 1 UNK 0.0661 118 H58 -0.2862 2.7450 2.6914 H 1 UNK 0.0661 119 H59 -0.9626 4.2095 2.0199 H 1 UNK 0.0661 @BOND 1 1 3 ar 2 2 7 ar 3 54 2 ar 4 7 3 ar 5 3 28 1 6 4 6 1 7 10 4 1 8 5 6 2 9 7 8 1 10 8 9 1 11 8 15 1 12 10 11 1 13 9 11 1 14 12 5 1 15 12 16 1 16 8 14 1 17 14 23 1 18 28 14 1 19 15 10 1 20 15 12 1 21 16 17 1 22 12 18 1 23 18 19 1 24 19 21 1 25 21 20 1 26 21 22 2 27 23 13 1 28 23 18 1 29 23 24 1 30 24 26 2 31 24 27 1 32 27 25 1 33 28 29 1 34 55 30 1 35 34 31 1 36 32 33 1 37 37 32 1 38 33 43 1 39 37 34 1 40 38 34 1 41 45 35 1 42 47 35 1 43 36 47 1 44 40 37 1 45 30 38 1 46 30 40 1 47 40 41 1 48 31 43 1 49 44 36 1 50 44 39 1 51 42 44 1 52 39 45 1 53 45 46 1 54 41 46 1 55 47 48 1 56 47 52 1 57 49 1 ar 58 49 50 1 59 50 51 1 60 52 53 1 61 54 49 ar 62 55 42 1 63 55 54 1 64 55 56 1 65 56 58 1 66 56 59 2 67 58 57 1 68 1 60 1 69 2 61 1 70 4 62 1 71 4 63 1 72 5 64 1 73 6 65 1 74 9 66 1 75 9 67 1 76 10 68 1 77 11 69 1 78 11 70 1 79 13 71 1 80 14 72 1 81 15 73 1 82 16 74 1 83 16 75 1 84 17 76 1 85 17 77 1 86 17 78 1 87 18 79 1 88 20 80 1 89 20 81 1 90 20 82 1 91 25 83 1 92 25 84 1 93 25 85 1 94 29 86 1 95 29 87 1 96 29 88 1 97 31 89 1 98 32 90 1 99 33 91 1 100 35 92 1 101 35 93 1 102 36 94 1 103 36 95 1 104 38 96 1 105 39 97 1 106 39 98 1 107 41 99 1 108 41 100 1 109 42 101 1 110 42 102 1 111 43 103 1 112 44 104 1 113 45 105 1 114 46 106 1 115 46 107 1 116 48 108 1 117 51 109 1 118 51 110 1 119 51 111 1 120 52 112 1 121 52 113 1 122 53 114 1 123 53 115 1 124 53 116 1 125 57 117 1 126 57 118 1 127 57 119 1 @MOLECULE FDBD00438 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3581 1.4556 0.6931 O.3 1 UNK -0.4886 2 O1 2.7841 2.1026 1.9563 O.3 1 UNK -0.3831 3 N 3.0013 -0.4295 -0.7358 N.4 1 UNK 0.2307 4 C 2.7506 1.6406 0.6030 C.3 1 UNK 0.1285 5 C1 2.9583 0.1243 0.6107 C.3 1 UNK -0.0035 6 C2 3.2559 -1.8633 -0.7016 C.3 1 UNK -0.0283 7 C3 1.4257 2.0654 -0.0264 C.3 1 UNK 0.1204 8 C4 3.2867 -2.4291 -2.1186 C.3 1 UNK -0.0219 9 C5 2.1840 -2.5496 0.1392 C.3 1 UNK -0.0219 10 C6 -0.7847 1.1880 -0.0057 C.ar 1 UNK 0.1283 11 C7 -1.6137 0.1069 0.3355 C.ar 1 UNK 0.0238 12 C8 -2.7871 -0.1304 -0.4193 C.ar 1 UNK -0.0144 13 C9 -1.1076 2.0229 -1.0758 C.ar 1 UNK -0.0193 14 C10 -1.3042 -0.7438 1.4092 C.ar 1 UNK -0.0505 15 C11 -3.0970 0.7205 -1.4929 C.ar 1 UNK -0.0538 16 C12 -2.2617 1.7898 -1.8178 C.ar 1 UNK -0.0577 17 C13 -3.6163 -1.2112 -0.0783 C.ar 1 UNK -0.0539 18 C14 -2.1393 -1.8132 1.7338 C.ar 1 UNK -0.0611 19 C15 -3.2932 -2.0465 0.9914 C.ar 1 UNK -0.0612 20 H 3.6220 1.8386 2.3674 H 1 UNK 0.2102 21 H1 3.7453 0.0291 -1.2617 H 1 UNK 0.2017 22 H2 2.0982 -0.2700 -1.1822 H 1 UNK 0.2017 23 H3 3.5307 2.0696 0.0095 H 1 UNK 0.0681 24 H4 3.8824 -0.0949 1.1036 H 1 UNK 0.0841 25 H5 2.1303 -0.3192 1.1232 H 1 UNK 0.0841 26 H6 4.2110 -2.0456 -0.2551 H 1 UNK 0.0845 27 H7 1.3298 3.1300 0.0219 H 1 UNK 0.0725 28 H8 1.3953 1.7581 -1.0509 H 1 UNK 0.0725 29 H9 2.3414 -2.2604 -2.5906 H 1 UNK 0.0284 30 H10 3.4829 -3.4802 -2.0788 H 1 UNK 0.0284 31 H11 4.0574 -1.9434 -2.6799 H 1 UNK 0.0284 32 H12 1.2226 -2.3750 -0.2968 H 1 UNK 0.0284 33 H13 2.2022 -2.1533 1.1330 H 1 UNK 0.0284 34 H14 2.3753 -3.6019 0.1713 H 1 UNK 0.0284 35 H15 -0.4903 2.8138 -1.3173 H 1 UNK 0.0654 36 H16 -0.4502 -0.5761 1.9638 H 1 UNK 0.0625 37 H17 -3.9513 0.5531 -2.0471 H 1 UNK 0.0624 38 H18 -2.4998 2.4083 -2.6089 H 1 UNK 0.0619 39 H19 -4.4735 -1.3894 -0.6246 H 1 UNK 0.0624 40 H20 -1.9013 -2.4317 2.5249 H 1 UNK 0.0618 41 H21 -3.9102 -2.8379 1.2323 H 1 UNK 0.0618 @BOND 1 1 7 1 2 1 10 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 5 1 7 4 7 1 8 6 8 1 9 6 9 1 10 10 11 ar 11 10 13 ar 12 11 12 ar 13 11 14 ar 14 12 15 ar 15 12 17 ar 16 13 16 ar 17 14 18 ar 18 15 16 ar 19 17 19 ar 20 18 19 ar 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 @MOLECULE FDBD00439 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.0463 0.8401 0.1350 O.3 1 UNK -0.4605 2 C 0.1071 0.1633 0.1928 C.2 1 UNK 0.3171 3 C1 1.3304 0.9986 -0.0659 C.3 1 UNK 0.1044 4 O1 0.1841 -1.0313 0.4386 O.2 1 UNK -0.2501 5 C2 1.3081 1.5395 -1.5089 C.3 1 UNK 0.0612 6 O2 2.3803 2.4678 -1.6927 O.3 1 UNK -0.3939 7 C3 2.6208 0.2244 0.1949 C.ar 1 UNK -0.0315 8 C4 3.0113 -0.8107 -0.6595 C.ar 1 UNK -0.0577 9 C5 3.4141 0.5571 1.2958 C.ar 1 UNK -0.0577 10 C6 4.5958 -0.1459 1.5439 C.ar 1 UNK -0.0615 11 C7 4.9848 -1.1818 0.6907 C.ar 1 UNK -0.0617 12 C8 4.1926 -1.5142 -0.4113 C.ar 1 UNK -0.0615 13 C9 -3.7759 -1.6550 -0.7583 C.3 1 UNK -0.0173 14 C10 -2.3871 -0.9793 -0.8274 C.3 1 UNK 0.0277 15 C11 -3.9676 -2.2628 0.6459 C.3 1 UNK -0.0045 16 C12 -4.6068 -1.1293 1.4744 C.3 1 UNK -0.0045 17 C13 -4.7348 0.0478 0.4863 C.3 1 UNK -0.0173 18 C14 -3.4417 0.8939 0.5423 C.3 1 UNK 0.0277 19 C15 -2.1930 0.0043 0.3513 C.3 1 UNK 0.1133 20 N -4.8179 -0.6178 -0.8238 N.4 1 UNK 0.2376 21 C16 -4.6926 0.2933 -1.9740 C.3 1 UNK -0.0426 22 H 1.3109 1.8201 0.6194 H 1 UNK 0.0485 23 H1 0.3759 2.0327 -1.6894 H 1 UNK 0.0568 24 H2 1.4229 0.7257 -2.1940 H 1 UNK 0.0568 25 H3 2.2782 3.2066 -1.0725 H 1 UNK 0.2094 26 H4 2.4267 -1.0554 -1.4740 H 1 UNK 0.0621 27 H5 3.1272 1.3224 1.9259 H 1 UNK 0.0621 28 H6 5.1813 0.1000 2.3574 H 1 UNK 0.0618 29 H7 5.8573 -1.7015 0.8745 H 1 UNK 0.0618 30 H8 4.4800 -2.2791 -1.0417 H 1 UNK 0.0618 31 H9 -3.8393 -2.3740 -1.5482 H 1 UNK 0.0852 32 H10 -2.3041 -0.4423 -1.7492 H 1 UNK 0.0356 33 H11 -1.6344 -1.7375 -0.7678 H 1 UNK 0.0356 34 H12 -3.0263 -2.5523 1.0643 H 1 UNK 0.0322 35 H13 -4.5734 -3.1446 0.6280 H 1 UNK 0.0322 36 H14 -3.9792 -0.8638 2.2993 H 1 UNK 0.0322 37 H15 -5.5499 -1.4135 1.8924 H 1 UNK 0.0322 38 H16 -5.5650 0.6909 0.6914 H 1 UNK 0.0852 39 H17 -3.3827 1.3813 1.4930 H 1 UNK 0.0356 40 H18 -3.4711 1.6163 -0.2464 H 1 UNK 0.0356 41 H19 -2.0421 -0.5806 1.2345 H 1 UNK 0.0738 42 H20 -5.7420 -1.0160 -0.9909 H 1 UNK 0.2036 43 H21 -3.7479 0.7939 -1.9312 H 1 UNK 0.0778 44 H22 -5.4810 1.0161 -1.9440 H 1 UNK 0.0778 45 H23 -4.7579 -0.2682 -2.8825 H 1 UNK 0.0778 @BOND 1 1 2 1 2 2 4 2 3 2 3 1 4 3 5 1 5 3 7 1 6 5 6 1 7 7 9 ar 8 7 8 ar 9 8 12 ar 10 9 10 ar 11 10 11 ar 12 12 11 ar 13 13 14 1 14 20 13 1 15 13 15 1 16 16 15 1 17 17 16 1 18 17 20 1 19 18 17 1 20 19 18 1 21 19 1 1 22 19 14 1 23 20 21 1 24 3 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 8 26 1 29 9 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @MOLECULE FDBD00440 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4894 1.6930 -0.5572 O.3 1 UNK -0.4560 2 O1 -3.0718 -2.9992 0.1443 O.co2 1 UNK -0.5492 3 O2 -1.3316 -1.9213 1.1169 O.co2 1 UNK -0.5492 4 C -2.7906 -0.6586 -0.3808 C.3 1 UNK 0.0209 5 C1 -1.9558 0.5466 -0.1083 C.ar 1 UNK -0.0356 6 C2 -0.6071 0.5557 -0.4640 C.ar 1 UNK -0.0155 7 C3 -2.8978 -1.0205 -1.8762 C.3 1 UNK -0.0532 8 C4 -2.5238 1.6650 0.5018 C.ar 1 UNK -0.0577 9 C5 0.1736 1.6835 -0.2097 C.ar 1 UNK 0.1287 10 C6 -2.3076 -1.8996 0.3782 C.2 1 UNK 0.0489 11 C7 -1.7433 2.7927 0.7561 C.ar 1 UNK -0.0580 12 C8 -0.3946 2.8019 0.4003 C.ar 1 UNK -0.0193 13 C9 2.2439 0.5724 -0.2527 C.ar 1 UNK 0.1284 14 C10 2.1204 -0.0032 0.9989 C.ar 1 UNK -0.0193 15 C11 3.1017 0.0582 -1.2081 C.ar 1 UNK -0.0193 16 C12 2.8809 -1.1315 1.3056 C.ar 1 UNK -0.0583 17 C13 3.8622 -1.0701 -0.9012 C.ar 1 UNK -0.0583 18 C14 3.7517 -1.6650 0.3558 C.ar 1 UNK -0.0615 19 H -3.7605 -0.3743 -0.0296 H 1 UNK 0.0406 20 H1 -0.1868 -0.2718 -0.9153 H 1 UNK 0.0657 21 H2 -1.9347 -1.3076 -2.2436 H 1 UNK 0.0239 22 H3 -3.2501 -0.1717 -2.4242 H 1 UNK 0.0239 23 H4 -3.5829 -1.8333 -1.9982 H 1 UNK 0.0239 24 H5 -3.5216 1.6581 0.7651 H 1 UNK 0.0621 25 H6 -2.1636 3.6201 1.2074 H 1 UNK 0.0619 26 H7 0.1829 3.6362 0.5884 H 1 UNK 0.0654 27 H8 1.4740 0.3969 1.6968 H 1 UNK 0.0654 28 H9 3.1781 0.5035 -2.1359 H 1 UNK 0.0654 29 H10 2.7992 -1.5716 2.2355 H 1 UNK 0.0619 30 H11 4.5066 -1.4648 -1.6040 H 1 UNK 0.0619 31 H12 4.3143 -2.4998 0.5828 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 13 1 3 2 10 ar 4 3 10 ar 5 4 5 1 6 4 7 1 7 4 10 1 8 5 6 ar 9 5 8 ar 10 6 9 ar 11 8 11 ar 12 9 12 ar 13 11 12 ar 14 13 14 ar 15 13 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 18 ar 20 4 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 11 25 1 27 12 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE FDBD00441 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.6943 -2.7291 -0.4532 Cl 1 UNK -0.0801 2 Cl1 -0.7006 2.7304 -0.4526 Cl 1 UNK -0.0801 3 N 2.8328 0.0005 -0.9266 N.pl3 1 UNK -0.2350 4 N1 0.5073 0.0020 -0.9263 N.pl3 1 UNK -0.2037 5 N2 1.7928 0.0018 1.0905 N.2 1 UNK -0.1140 6 C 3.9605 -0.0026 -0.0455 C.3 1 UNK 0.0920 7 C1 3.2689 0.0018 1.3238 C.3 1 UNK 0.1328 8 C2 1.6703 0.0019 -0.2155 C.cat 1 UNK 0.3695 9 C3 -0.7949 0.0004 -0.4146 C.ar 1 UNK 0.1283 10 C4 -1.4585 -1.2083 -0.1533 C.ar 1 UNK 0.0787 11 C5 -1.4612 1.2077 -0.1531 C.ar 1 UNK 0.0787 12 C6 -2.7567 -1.2098 0.3571 C.ar 1 UNK -0.0401 13 C7 -2.7595 1.2060 0.3572 C.ar 1 UNK -0.0401 14 C8 -3.4071 -0.0027 0.6123 C.ar 1 UNK -0.0588 15 H 2.8890 0.0015 -1.9095 H 1 UNK 0.2445 16 H1 0.5929 0.0033 -1.9071 H 1 UNK 0.2513 17 H2 4.5667 0.8686 -0.1814 H 1 UNK 0.0665 18 H3 4.6326 -0.8216 -0.1954 H 1 UNK 0.0665 19 H4 3.5500 -0.8703 1.8763 H 1 UNK 0.0723 20 H5 3.5583 0.8652 1.8857 H 1 UNK 0.0723 21 H6 -3.2359 -2.1041 0.5459 H 1 UNK 0.0633 22 H7 -3.2409 2.0991 0.5460 H 1 UNK 0.0633 23 H8 -4.3675 -0.0038 0.9899 H 1 UNK 0.0618 @BOND 1 1 10 1 2 2 11 1 3 3 6 1 4 3 8 1 5 4 8 1 6 4 9 1 7 5 7 1 8 5 8 2 9 6 7 1 10 9 10 ar 11 9 11 ar 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 13 14 ar 16 3 15 1 17 4 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 12 21 1 23 13 22 1 24 14 23 1 @MOLECULE FDBD00442 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4282 2.2166 0.1150 S.O2 1 UNK 0.0739 2 S1 -2.5733 -0.3326 -1.4850 S.2 1 UNK -0.0345 3 O 1.1936 3.1892 -0.6559 O.2 1 UNK -0.1499 4 O1 0.0941 2.5246 1.5002 O.2 1 UNK -0.1499 5 N -1.0123 1.8559 -0.7588 N.pl3 1 UNK -0.1924 6 N1 -1.9298 0.3369 0.9034 N.ar 1 UNK -0.1245 7 N2 3.3852 -2.9402 -0.0293 N.pl3 1 UNK -0.3580 8 N3 -2.7042 -0.8032 1.0303 N.ar 1 UNK -0.1449 9 C 1.2962 0.7024 0.0726 C.ar 1 UNK 0.1087 10 C1 2.1816 0.4350 -0.9717 C.ar 1 UNK -0.0333 11 C2 1.1045 -0.2402 1.0829 C.ar 1 UNK -0.0333 12 C3 2.6833 -1.7172 0.0043 C.ar 1 UNK 0.0247 13 C4 2.8749 -0.7748 -1.0058 C.ar 1 UNK -0.0392 14 C5 1.7981 -1.4499 1.0487 C.ar 1 UNK -0.0392 15 C6 -1.7747 0.7033 -0.3607 C.ar 1 UNK 0.2006 16 C7 -3.1043 -1.2543 -0.1393 C.ar 1 UNK 0.1007 17 C8 -3.9412 -2.4518 -0.3509 C.3 1 UNK -0.0140 18 H -1.3050 2.4224 -1.5089 H 1 UNK 0.1758 19 H1 4.0100 -3.1291 -0.7663 H 1 UNK 0.1423 20 H2 3.2503 -3.6049 0.6843 H 1 UNK 0.1423 21 H3 2.3236 1.1323 -1.7191 H 1 UNK 0.0638 22 H4 0.4496 -0.0425 1.8556 H 1 UNK 0.0638 23 H5 3.5297 -0.9726 -1.7785 H 1 UNK 0.0636 24 H6 1.6564 -2.1472 1.7961 H 1 UNK 0.0636 25 H7 -4.1143 -2.5854 -1.3983 H 1 UNK 0.0298 26 H8 -4.8772 -2.3262 0.1521 H 1 UNK 0.0298 27 H9 -3.4387 -3.3117 0.0401 H 1 UNK 0.0298 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 9 1 5 2 15 ar 6 2 16 ar 7 5 15 1 8 6 8 ar 9 6 15 ar 10 7 12 1 11 8 16 ar 12 9 10 ar 13 9 11 ar 14 10 13 ar 15 11 14 ar 16 12 13 ar 17 12 14 ar 18 16 17 1 19 5 18 1 20 7 19 1 21 7 20 1 22 10 21 1 23 11 22 1 24 13 23 1 25 14 24 1 26 17 25 1 27 17 26 1 28 17 27 1 @MOLECULE FDBD00443 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9605 1.1415 -0.8877 O.3 1 UNK -0.4584 2 O1 0.4996 2.1021 0.0503 O.3 1 UNK -0.3185 3 O2 4.5840 0.9071 0.7310 O.2 1 UNK -0.2444 4 O3 -5.1669 -0.8327 -1.1520 O.2 1 UNK -0.2650 5 N -1.7504 1.6618 0.4012 N.2 1 UNK -0.0989 6 N1 5.0487 -1.6737 0.0127 N.4 1 UNK 0.2289 7 N2 -1.6571 -0.7166 0.8853 N.2 1 UNK -0.1176 8 N3 -3.6736 1.6743 -0.7294 N.2 1 UNK -0.2933 9 N4 -3.5175 -1.9639 0.0192 N.am 1 UNK -0.2536 10 N5 -1.7777 -2.9996 1.2258 N.pl3 1 UNK -0.2897 11 C 2.5998 -1.7041 -0.5363 C.3 1 UNK 0.0068 12 C1 3.9606 -0.9840 -0.6822 C.3 1 UNK 0.0766 13 C2 2.1210 -1.6960 0.9195 C.3 1 UNK -0.0570 14 C3 2.6043 -3.1413 -1.0707 C.3 1 UNK -0.0570 15 C4 3.9001 0.4493 -0.1755 C.2 1 UNK 0.3562 16 C5 -2.1930 0.3929 0.3702 C.2 1 UNK 0.4821 17 C6 -0.5333 2.1639 1.0234 C.3 1 UNK 0.2633 18 C7 2.7894 2.5125 -0.5147 C.3 1 UNK 0.1161 19 C8 -3.3687 0.4061 -0.3219 C.2 1 UNK 0.2530 20 C9 1.7277 2.6031 0.5644 C.3 1 UNK 0.0882 21 C10 -2.6740 2.4115 -0.2753 C.2 1 UNK 0.2536 22 C11 -4.1090 -0.8215 -0.5344 C.2 1 UNK 0.2913 23 C12 -2.3746 -1.8928 0.6770 C.2 1 UNK 0.3555 24 H 5.1042 -2.6380 -0.3151 H 1 UNK 0.2003 25 H1 4.8699 -1.6657 1.0169 H 1 UNK 0.2003 26 H2 5.9303 -1.1980 -0.1794 H 1 UNK 0.2003 27 H3 -0.8071 -0.7042 1.3818 H 1 UNK 0.4627 28 H4 -4.4586 1.9715 -1.2439 H 1 UNK 0.1714 29 H5 -3.9620 -2.8363 -0.0840 H 1 UNK 0.1760 30 H6 -0.9252 -2.9100 1.7099 H 1 UNK 0.1493 31 H7 -2.2019 -3.8834 1.1355 H 1 UNK 0.1493 32 H8 1.9174 -1.1462 -1.1429 H 1 UNK 0.0356 33 H9 4.1659 -0.9901 -1.7323 H 1 UNK 0.0971 34 H10 2.8054 -2.2546 1.5232 H 1 UNK 0.0234 35 H11 1.1493 -2.1403 0.9779 H 1 UNK 0.0234 36 H12 2.0739 -0.6875 1.2739 H 1 UNK 0.0234 37 H13 3.2774 -3.7360 -0.4891 H 1 UNK 0.0234 38 H14 2.9209 -3.1408 -2.0928 H 1 UNK 0.0234 39 H15 1.6178 -3.5500 -1.0031 H 1 UNK 0.0234 40 H16 -0.6759 3.1756 1.3413 H 1 UNK 0.1378 41 H17 -0.2787 1.5775 1.8814 H 1 UNK 0.1378 42 H18 2.4827 3.0806 -1.3680 H 1 UNK 0.0721 43 H19 3.7140 2.9042 -0.1452 H 1 UNK 0.0721 44 H20 2.0262 2.0207 1.4109 H 1 UNK 0.0596 45 H21 1.6043 3.6226 0.8649 H 1 UNK 0.0596 46 H22 -2.5993 3.4313 -0.4146 H 1 UNK 0.1601 @BOND 1 1 15 1 2 1 18 1 3 2 17 1 4 2 20 1 5 3 15 2 6 4 22 2 7 5 16 1 8 5 17 1 9 5 21 2 10 6 12 1 11 7 16 2 12 7 23 1 13 8 19 2 14 8 21 1 15 9 22 am 16 9 23 2 17 10 23 1 18 11 12 1 19 11 13 1 20 11 14 1 21 12 15 1 22 16 19 1 23 18 20 1 24 19 22 1 25 6 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 14 39 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 20 44 1 46 20 45 1 47 21 46 1 @MOLECULE FDBD00444 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.1450 1.0758 0.7395 S.3 1 UNK -0.1275 2 O -2.4726 -2.5628 -1.3604 O.2 1 UNK -0.2734 3 O1 -5.5579 1.0459 -1.0011 O.co2 1 UNK -0.5478 4 O2 -5.4510 -0.8213 0.3022 O.co2 1 UNK -0.5478 5 O3 1.5923 -1.0990 1.7172 O.2 1 UNK -0.2747 6 O4 4.7506 -1.7202 -1.2384 O.co2 1 UNK -0.5487 7 O5 3.7995 -2.8330 0.4910 O.co2 1 UNK -0.5487 8 N -2.7977 -0.8603 0.2415 N.am 1 UNK -0.2761 9 N1 0.2922 -1.4812 -0.1673 N.am 1 UNK -0.3010 10 C -1.7075 -0.6068 1.1881 C.3 1 UNK 0.1003 11 C1 -2.8666 1.5523 0.2115 C.3 1 UNK 0.0366 12 C2 -3.4214 0.2621 -0.4296 C.3 1 UNK 0.0807 13 C3 -0.9599 -1.7810 0.5415 C.3 1 UNK 0.1277 14 C4 -2.1875 -1.9099 -0.3822 C.2 1 UNK 0.2401 15 C5 -3.6292 2.0233 1.4574 C.3 1 UNK -0.0486 16 C6 -2.7772 2.6884 -0.8089 C.3 1 UNK -0.0486 17 C7 -4.9011 0.0773 -0.3171 C.2 1 UNK 0.0635 18 C8 1.4785 -1.1611 0.4944 C.2 1 UNK 0.2266 19 C9 2.6459 -0.8954 -0.4545 C.3 1 UNK 0.0998 20 C10 3.1430 0.5331 -0.2948 C.ar 1 UNK -0.0301 21 C11 3.7692 -1.9142 -0.3172 C.2 1 UNK 0.0579 22 C12 2.5864 1.5254 -1.0765 C.ar 1 UNK -0.0575 23 C13 4.1364 0.7956 0.6268 C.ar 1 UNK -0.0575 24 C14 3.0425 2.8356 -0.9304 C.ar 1 UNK -0.0615 25 C15 4.5926 2.1057 0.7731 C.ar 1 UNK -0.0615 26 C16 4.0456 3.1256 -0.0057 C.ar 1 UNK -0.0617 27 H 0.2941 -1.5073 -1.1515 H 1 UNK 0.1496 28 H1 -1.7489 -0.5917 2.2572 H 1 UNK 0.0640 29 H2 -3.2026 0.3306 -1.4747 H 1 UNK 0.0576 30 H3 -0.5706 -2.5800 1.1372 H 1 UNK 0.0622 31 H4 -3.6864 1.2223 2.1646 H 1 UNK 0.0244 32 H5 -4.6175 2.3239 1.1783 H 1 UNK 0.0244 33 H6 -3.1154 2.8521 1.8980 H 1 UNK 0.0244 34 H7 -2.2443 2.3505 -1.6731 H 1 UNK 0.0244 35 H8 -2.2614 3.5188 -0.3738 H 1 UNK 0.0244 36 H9 -3.7634 2.9906 -1.0935 H 1 UNK 0.0244 37 H10 2.2786 -1.0131 -1.4526 H 1 UNK 0.0504 38 H11 1.8446 1.3015 -1.7582 H 1 UNK 0.0621 39 H12 4.5353 0.0347 1.1986 H 1 UNK 0.0621 40 H13 2.6378 3.5902 -1.5064 H 1 UNK 0.0618 41 H14 5.3347 2.3204 1.4574 H 1 UNK 0.0618 42 H15 4.3832 4.0948 0.1023 H 1 UNK 0.0618 @BOND 1 1 10 1 2 1 11 1 3 2 14 2 4 3 17 ar 5 4 17 ar 6 5 18 2 7 6 21 ar 8 7 21 ar 9 8 10 1 10 8 12 1 11 8 14 am 12 9 13 1 13 9 18 am 14 10 13 1 15 11 12 1 16 11 15 1 17 11 16 1 18 12 17 1 19 13 14 1 20 18 19 1 21 19 20 1 22 19 21 1 23 20 22 ar 24 20 23 ar 25 22 24 ar 26 23 25 ar 27 24 26 ar 28 25 26 ar 29 9 27 1 30 10 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 19 37 1 40 22 38 1 41 23 39 1 42 24 40 1 43 25 41 1 44 26 42 1 @MOLECULE FDBD00445 33 36 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.5137 -0.4561 -1.0735 Cl 1 UNK -0.0835 2 O -0.2480 0.2613 2.3019 O.3 1 UNK -0.3462 3 N -0.7998 1.3748 0.2807 N.pl3 1 UNK -0.1796 4 N1 -2.6750 2.0860 -0.8240 N.2 1 UNK -0.0788 5 C -0.1537 0.2229 0.8819 C.3 1 UNK 0.2563 6 C1 -1.1105 -0.8704 0.3968 C.ar 1 UNK 0.0454 7 C2 -1.9694 1.1011 -0.3546 C.2 1 UNK 0.3181 8 C3 -0.6280 2.7782 0.4269 C.3 1 UNK 0.1255 9 C4 -2.1921 -0.3265 -0.3337 C.ar 1 UNK 0.0753 10 C5 1.2731 0.0534 0.3895 C.ar 1 UNK 0.0307 11 C6 -1.8113 3.2762 -0.4532 C.3 1 UNK 0.1678 12 C7 -1.0450 -2.2372 0.6013 C.ar 1 UNK -0.0508 13 C8 -3.2068 -1.0875 -0.8696 C.ar 1 UNK -0.0464 14 C9 1.5463 0.0459 -0.9802 C.ar 1 UNK -0.0503 15 C10 2.3175 -0.0970 1.3049 C.ar 1 UNK -0.0503 16 C11 -2.0629 -3.0337 0.0629 C.ar 1 UNK -0.0612 17 C12 -3.1298 -2.4654 -0.6632 C.ar 1 UNK -0.0609 18 C13 2.8565 -0.1112 -1.4322 C.ar 1 UNK -0.0429 19 C14 3.6278 -0.2538 0.8528 C.ar 1 UNK -0.0429 20 C15 3.8974 -0.2610 -0.5157 C.ar 1 UNK 0.0410 21 H -1.1762 0.3704 2.5615 H 1 UNK 0.2149 22 H1 0.3171 3.1061 0.0473 H 1 UNK 0.0768 23 H2 -0.6302 3.1342 1.4359 H 1 UNK 0.0768 24 H3 -2.3937 3.9870 0.0950 H 1 UNK 0.0829 25 H4 -1.4355 3.7444 -1.3389 H 1 UNK 0.0829 26 H5 -0.2683 -2.6575 1.1353 H 1 UNK 0.0623 27 H6 -3.9845 -0.6607 -1.3969 H 1 UNK 0.0626 28 H7 0.7772 0.1568 -1.6593 H 1 UNK 0.0623 29 H8 2.1193 -0.0921 2.3177 H 1 UNK 0.0623 30 H9 -2.0318 -4.0561 0.2001 H 1 UNK 0.0618 31 H10 -3.8654 -3.0784 -1.0481 H 1 UNK 0.0618 32 H11 3.0558 -0.1166 -2.4448 H 1 UNK 0.0632 33 H12 4.3978 -0.3645 1.5309 H 1 UNK 0.0632 @BOND 1 1 20 1 2 2 5 1 3 3 5 1 4 3 7 1 5 3 8 1 6 4 7 2 7 4 11 1 8 5 6 1 9 5 10 1 10 6 9 ar 11 6 12 ar 12 7 9 1 13 8 11 1 14 9 13 ar 15 10 14 ar 16 10 15 ar 17 12 16 ar 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 17 ar 22 18 20 ar 23 19 20 ar 24 2 21 1 25 8 22 1 26 8 23 1 27 11 24 1 28 11 25 1 29 12 26 1 30 13 27 1 31 14 28 1 32 15 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 @MOLECULE FDBD00446 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1840 0.9712 -0.2274 O.3 1 UNK -0.3400 2 O1 -3.2742 0.5171 0.2155 O.3 1 UNK -0.3364 3 O2 1.4274 -0.7177 -0.2447 O.3 1 UNK -0.3405 4 O3 -1.9890 -2.1292 -0.5867 O.3 1 UNK -0.3837 5 O4 -3.4499 -1.4410 1.5323 O.3 1 UNK -0.3608 6 O5 1.8748 2.9072 -0.5127 O.3 1 UNK -0.3841 7 O6 4.4233 2.0286 0.5355 O.3 1 UNK -0.3864 8 O7 3.6612 -0.4586 1.5164 O.3 1 UNK -0.3865 9 O8 -4.4784 1.1745 -2.2039 O.3 1 UNK -0.3924 10 O9 -3.1288 0.8366 2.9860 O.3 1 UNK -0.3896 11 O10 1.8730 -3.3369 -0.9386 O.3 1 UNK -0.3924 12 C -1.1480 0.0971 -0.8048 C.3 1 UNK 0.1210 13 C1 -1.4695 -1.0290 0.1572 C.3 1 UNK 0.1396 14 C2 -2.4751 0.8429 -0.9392 C.3 1 UNK 0.1138 15 C3 -2.5743 -0.4343 1.0333 C.3 1 UNK 0.2205 16 C4 1.1395 0.6246 -0.6340 C.3 1 UNK 0.1884 17 C5 2.1071 1.6072 0.0294 C.3 1 UNK 0.1341 18 C6 3.5566 1.2027 -0.2372 C.3 1 UNK 0.1141 19 C7 3.7881 -0.2694 0.1056 C.3 1 UNK 0.1119 20 C8 2.7478 -1.1380 -0.6101 C.3 1 UNK 0.1130 21 C9 -3.2663 0.4393 -2.1762 C.3 1 UNK 0.0730 22 C10 -2.0348 0.3178 2.2494 C.3 1 UNK 0.1006 23 C11 2.8734 -2.6125 -0.2452 C.3 1 UNK 0.0730 24 H -1.2873 -2.5047 -1.1413 H 1 UNK 0.2101 25 H1 -3.8178 -1.9463 0.7905 H 1 UNK 0.2129 26 H2 0.9555 3.1677 -0.3455 H 1 UNK 0.2101 27 H3 4.2685 2.9594 0.3106 H 1 UNK 0.2100 28 H4 4.3170 0.0885 1.9763 H 1 UNK 0.2100 29 H5 -4.9903 0.9245 -2.9889 H 1 UNK 0.2095 30 H6 -2.7980 1.3167 3.7613 H 1 UNK 0.2096 31 H7 1.9418 -4.2783 -0.7150 H 1 UNK 0.2095 32 H8 -0.7538 -0.2537 -1.7356 H 1 UNK 0.0651 33 H9 -0.6278 -1.3758 0.7195 H 1 UNK 0.0675 34 H10 -2.2559 1.8870 -1.0210 H 1 UNK 0.0647 35 H11 1.2396 0.6844 -1.6976 H 1 UNK 0.0938 36 H12 1.9429 1.6030 1.0867 H 1 UNK 0.0671 37 H13 3.7655 1.3337 -1.2784 H 1 UNK 0.0648 38 H14 4.7706 -0.5512 -0.2109 H 1 UNK 0.0647 39 H15 2.9226 -1.0208 -1.6592 H 1 UNK 0.0647 40 H16 -2.6948 0.6550 -3.0547 H 1 UNK 0.0584 41 H17 -3.4779 -0.6091 -2.1461 H 1 UNK 0.0584 42 H18 -1.4711 -0.3513 2.8654 H 1 UNK 0.0612 43 H19 -1.3987 1.1169 1.9306 H 1 UNK 0.0612 44 H20 3.8405 -2.9726 -0.5280 H 1 UNK 0.0584 45 H21 2.7511 -2.7394 0.8102 H 1 UNK 0.0584 @BOND 1 1 12 1 2 1 16 1 3 2 14 1 4 2 15 1 5 3 16 1 6 3 20 1 7 4 13 1 8 5 15 1 9 6 17 1 10 7 18 1 11 8 19 1 12 9 21 1 13 10 22 1 14 11 23 1 15 12 13 1 16 12 14 1 17 13 15 1 18 14 21 1 19 15 22 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 16 35 1 37 17 36 1 38 18 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 @MOLECULE FDBD00447 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.9996 1.2212 -1.9654 F 1 UNK -0.2050 2 F1 2.8701 1.3731 -2.1001 F 1 UNK -0.2020 3 F2 -5.1539 2.1719 0.0905 F 1 UNK -0.2054 4 O 0.2829 -0.4647 1.7018 O.3 1 UNK -0.3768 5 N -0.6493 -2.2307 -0.4379 N.ar 1 UNK -0.0927 6 N1 2.9682 0.1732 1.3242 N.ar 1 UNK -0.2371 7 N2 -0.2755 -3.2364 0.3458 N.ar 1 UNK -0.1508 8 N3 -2.3465 -3.5614 -0.5698 N.ar 1 UNK -0.1769 9 N4 5.1028 -0.2105 0.2737 N.ar 1 UNK -0.2408 10 C 0.0549 0.0832 0.3958 C.3 1 UNK 0.1624 11 C1 1.1314 1.2132 0.1432 C.3 1 UNK 0.0406 12 C2 0.2421 -1.0819 -0.6282 C.3 1 UNK 0.2086 13 C3 -1.3688 0.6549 0.3097 C.ar 1 UNK 0.0260 14 C4 1.0004 2.4174 1.0931 C.3 1 UNK -0.0537 15 C5 2.5737 0.7041 0.1673 C.ar 1 UNK 0.0856 16 C6 -1.7896 1.1878 -0.8833 C.ar 1 UNK 0.1322 17 C7 -2.1569 0.6066 1.4329 C.ar 1 UNK -0.0502 18 C8 3.3202 0.8303 -0.9645 C.ar 1 UNK 0.1629 19 C9 -3.0825 1.7060 -0.9582 C.ar 1 UNK 0.0092 20 C10 -3.4496 1.1249 1.3580 C.ar 1 UNK -0.0259 21 C11 -1.8655 -2.4114 -0.9816 C.ar 1 UNK 0.2921 22 C12 -3.9125 1.6745 0.1625 C.ar 1 UNK 0.1261 23 C13 4.6070 0.3450 -0.8515 C.ar 1 UNK 0.0663 24 C14 4.2419 -0.2638 1.3080 C.ar 1 UNK 0.1164 25 C15 -1.3454 -4.0265 0.2341 C.ar 1 UNK 0.1544 26 H 1.1828 -0.8236 1.7493 H 1 UNK 0.2109 27 H1 0.5536 -3.3627 0.8615 H 1 UNK 0.2377 28 H2 0.9099 1.5454 -0.8495 H 1 UNK 0.0396 29 H3 0.0724 -0.6904 -1.6095 H 1 UNK 0.1088 30 H4 1.2359 -1.4499 -0.4803 H 1 UNK 0.1088 31 H5 1.2181 2.1076 2.0939 H 1 UNK 0.0237 32 H6 0.0025 2.8008 1.0475 H 1 UNK 0.0237 33 H7 1.6896 3.1809 0.7982 H 1 UNK 0.0237 34 H8 -1.8016 0.1969 2.3109 H 1 UNK 0.0623 35 H9 -3.4250 2.1127 -1.8427 H 1 UNK 0.0675 36 H10 -4.0636 1.1018 2.1871 H 1 UNK 0.0646 37 H11 -2.3426 -1.7540 -1.6182 H 1 UNK 0.1643 38 H12 5.2257 0.4107 -1.6749 H 1 UNK 0.0860 39 H13 4.5961 -0.6844 2.1813 H 1 UNK 0.1047 40 H14 -1.4119 -4.9321 0.7245 H 1 UNK 0.1082 @BOND 1 1 16 1 2 2 18 1 3 3 22 1 4 4 10 1 5 5 7 ar 6 5 12 1 7 5 21 ar 8 6 15 ar 9 6 24 ar 10 7 25 ar 11 8 21 ar 12 8 25 ar 13 9 23 ar 14 9 24 ar 15 10 11 1 16 10 12 1 17 10 13 1 18 11 14 1 19 11 15 1 20 13 16 ar 21 13 17 ar 22 15 18 ar 23 16 19 ar 24 17 20 ar 25 18 23 ar 26 19 22 ar 27 20 22 ar 28 4 26 1 29 7 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 23 38 1 41 24 39 1 42 25 40 1 @MOLECULE FDBD00448 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0831 -1.5880 -0.3056 O.3 1 UNK -0.3862 2 O1 -3.4296 1.0108 0.2338 O.co2 1 UNK -0.5497 3 O2 -2.1834 -0.1386 -1.2950 O.co2 1 UNK -0.5497 4 N 2.0154 0.2883 -0.0512 N.4 1 UNK 0.2387 5 C 0.5711 0.6320 0.2839 C.3 1 UNK -0.0039 6 C1 -0.1997 -0.6098 0.7281 C.3 1 UNK 0.0999 7 C2 2.6908 -0.3131 1.1728 C.3 1 UNK -0.0417 8 C3 2.0455 -0.7176 -1.1929 C.3 1 UNK -0.0417 9 C4 2.7540 1.5518 -0.4685 C.3 1 UNK -0.0417 10 C5 -1.6763 -0.3442 1.0267 C.3 1 UNK 0.0179 11 C6 -2.5050 0.2284 -0.1321 C.2 1 UNK 0.0444 12 H 0.8547 -1.7525 -0.4908 H 1 UNK 0.2100 13 H1 0.0996 1.0445 -0.5835 H 1 UNK 0.0840 14 H2 0.5671 1.3401 1.0861 H 1 UNK 0.0840 15 H3 0.2263 -0.9487 1.6493 H 1 UNK 0.0650 16 H4 2.1716 -1.2015 1.4663 H 1 UNK 0.0778 17 H5 2.6695 0.3941 1.9755 H 1 UNK 0.0778 18 H6 3.7062 -0.5548 0.9372 H 1 UNK 0.0778 19 H7 1.5262 -1.6059 -0.8994 H 1 UNK 0.0778 20 H8 3.0608 -0.9594 -1.4285 H 1 UNK 0.0778 21 H9 1.5706 -0.2947 -2.0535 H 1 UNK 0.0778 22 H10 2.7328 2.2589 0.3343 H 1 UNK 0.0778 23 H11 2.2792 1.9748 -1.3290 H 1 UNK 0.0778 24 H12 3.7694 1.3100 -0.7041 H 1 UNK 0.0778 25 H13 -1.7262 0.3502 1.8392 H 1 UNK 0.0352 26 H14 -2.1038 -1.3013 1.2417 H 1 UNK 0.0352 @BOND 1 1 6 1 2 2 11 ar 3 3 11 ar 4 4 5 1 5 4 7 1 6 4 8 1 7 4 9 1 8 5 6 1 9 6 10 1 10 10 11 1 11 1 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 @MOLECULE FDBD00449 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4521 -1.8773 -0.3731 O.2 1 UNK -0.2694 2 O1 -4.5034 -2.7213 1.8223 O.co2 1 UNK -0.5479 3 O2 -5.0585 -1.9835 -0.2618 O.co2 1 UNK -0.5479 4 O3 -0.2046 1.8301 0.5076 O.3 1 UNK -0.4610 5 O4 0.9804 2.3888 -1.3889 O.2 1 UNK -0.2444 6 N -3.0116 -0.1865 -0.1166 N.am 1 UNK -0.2887 7 N1 0.0620 -0.3737 -1.9552 N.4 1 UNK 0.2457 8 C -3.5811 -0.6733 1.1330 C.3 1 UNK 0.0656 9 C1 -4.3860 0.5019 1.6758 C.3 1 UNK -0.0276 10 C2 -4.8079 1.2547 0.4163 C.3 1 UNK -0.0351 11 C3 -3.6123 1.0858 -0.5089 C.3 1 UNK 0.0156 12 C4 -1.9328 -0.8014 -0.7328 C.2 1 UNK 0.2640 13 C5 -1.3582 -0.0689 -1.9189 C.3 1 UNK 0.0530 14 C6 -4.4593 -1.8399 0.7935 C.2 1 UNK 0.0622 15 C7 0.7218 0.0526 -0.7270 C.3 1 UNK 0.0770 16 C8 2.2212 -0.2856 -0.7405 C.3 1 UNK 0.0048 17 C9 -2.0458 -0.5230 -3.1908 C.3 1 UNK -0.0129 18 C10 2.9929 0.1041 0.5282 C.3 1 UNK -0.0220 19 C11 0.5387 1.5565 -0.6073 C.2 1 UNK 0.3560 20 C12 4.4458 -0.2982 0.5037 C.ar 1 UNK -0.0471 21 C13 4.8163 -1.5422 0.9921 C.ar 1 UNK -0.0586 22 C14 5.3880 0.5818 -0.0073 C.ar 1 UNK -0.0586 23 C15 -0.4685 3.2158 0.7493 C.3 1 UNK 0.0899 24 C16 6.1603 -1.9147 0.9692 C.ar 1 UNK -0.0615 25 C17 6.7320 0.2092 -0.0303 C.ar 1 UNK -0.0615 26 C18 7.1180 -1.0392 0.4580 C.ar 1 UNK -0.0617 27 C19 -1.2956 3.3475 2.0104 C.3 1 UNK -0.0306 28 H 0.4864 0.1100 -2.7466 H 1 UNK 0.2030 29 H1 0.1744 -1.3831 -2.0499 H 1 UNK 0.2030 30 H2 -2.8627 -0.9981 1.8564 H 1 UNK 0.0562 31 H3 -3.7825 1.1201 2.3071 H 1 UNK 0.0287 32 H4 -5.2165 0.1966 2.2775 H 1 UNK 0.0287 33 H5 -4.9852 2.2883 0.6288 H 1 UNK 0.0281 34 H6 -5.7196 0.8867 -0.0060 H 1 UNK 0.0281 35 H7 -3.9283 1.0539 -1.5307 H 1 UNK 0.0465 36 H8 -2.9221 1.8994 -0.4284 H 1 UNK 0.0465 37 H9 -1.5096 0.9871 -1.8365 H 1 UNK 0.0947 38 H10 0.2882 -0.4615 0.1052 H 1 UNK 0.0969 39 H11 2.6676 0.2241 -1.5687 H 1 UNK 0.0329 40 H12 2.2836 -1.3516 -0.8091 H 1 UNK 0.0329 41 H13 -1.9163 -1.5785 -3.3089 H 1 UNK 0.0289 42 H14 -1.6167 -0.0150 -4.0291 H 1 UNK 0.0289 43 H15 -3.0898 -0.2961 -3.1324 H 1 UNK 0.0289 44 H16 2.5257 -0.3695 1.3662 H 1 UNK 0.0315 45 H17 2.9660 1.1717 0.5941 H 1 UNK 0.0315 46 H18 4.1039 -2.1866 1.3692 H 1 UNK 0.0620 47 H19 5.0973 1.5042 -0.3674 H 1 UNK 0.0620 48 H20 -1.0077 3.6279 -0.0780 H 1 UNK 0.0694 49 H21 0.4544 3.7446 0.8655 H 1 UNK 0.0694 50 H22 6.4460 -2.8382 1.3305 H 1 UNK 0.0618 51 H23 7.4407 0.8570 -0.4085 H 1 UNK 0.0618 52 H24 8.1123 -1.3149 0.4410 H 1 UNK 0.0618 53 H25 -2.2171 2.8173 1.8895 H 1 UNK 0.0262 54 H26 -1.5005 4.3811 2.1962 H 1 UNK 0.0262 55 H27 -0.7538 2.9371 2.8368 H 1 UNK 0.0262 @BOND 1 1 12 2 2 2 14 ar 3 3 14 ar 4 4 19 1 5 4 23 1 6 5 19 2 7 6 8 1 8 6 11 1 9 6 12 am 10 7 13 1 11 7 15 1 12 8 9 1 13 8 14 1 14 9 10 1 15 10 11 1 16 12 13 1 17 13 17 1 18 15 16 1 19 15 19 1 20 16 18 1 21 18 20 1 22 20 21 ar 23 20 22 ar 24 21 24 ar 25 22 25 ar 26 23 27 1 27 24 26 ar 28 25 26 ar 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 13 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 21 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 25 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 27 55 1 @MOLECULE FDBD00450 44 44 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2984 -2.2630 1.1070 S.3 1 UNK -0.1508 2 S1 4.9348 -1.2239 -0.2744 S.2 1 UNK -0.0750 3 O -4.4210 2.3178 -1.1210 O.2 1 UNK -0.3964 4 O1 -6.0777 0.9005 -1.4335 O.2 1 UNK -0.1303 5 N 4.3615 2.1664 0.4213 N.4 1 UNK 0.2356 6 N1 2.5553 -0.3161 -0.7176 N.ar 1 UNK -0.2427 7 N2 -2.5833 -1.0113 0.7361 N.pl3 1 UNK -0.2364 8 N3 -3.6949 1.0570 1.2990 N.pl3 1 UNK -0.2399 9 N4 -4.9024 1.1754 -1.1490 N.4 1 UNK 0.0062 10 C 4.3264 1.4060 -0.8353 C.3 1 UNK 0.0174 11 C1 3.8208 0.0301 -0.6366 C.ar 1 UNK 0.1231 12 C2 -1.2638 -3.0761 0.6511 C.3 1 UNK 0.0300 13 C3 2.4473 -1.6720 -0.4769 C.ar 1 UNK 0.0587 14 C4 1.0896 -2.2936 -0.5171 C.3 1 UNK 0.0366 15 C5 -2.2110 -2.1383 -0.0870 C.3 1 UNK 0.0869 16 C6 3.6288 -2.3341 -0.2175 C.ar 1 UNK -0.0004 17 C7 3.0291 2.6687 0.7442 C.3 1 UNK -0.0430 18 C8 5.3171 3.2656 0.3192 C.3 1 UNK -0.0430 19 C9 -3.4397 0.0328 0.3800 C.2 1 UNK 0.2783 20 C10 -4.0387 0.0954 -0.8289 C.2 1 UNK 0.1692 21 C11 -3.1765 1.2127 2.6369 C.3 1 UNK 0.0670 22 H -4.9581 3.0577 -1.3260 H 1 UNK 0.3292 23 H1 4.6628 1.5473 1.1738 H 1 UNK 0.2032 24 H2 -2.1939 -0.9755 1.6396 H 1 UNK 0.2911 25 H3 -4.3082 1.7636 0.9928 H 1 UNK 0.2908 26 H4 5.3172 1.3554 -1.2362 H 1 UNK 0.0887 27 H5 3.6621 1.9084 -1.5071 H 1 UNK 0.0887 28 H6 -1.7455 -3.4198 1.5425 H 1 UNK 0.0413 29 H7 -1.0303 -3.8881 -0.0054 H 1 UNK 0.0413 30 H8 0.4802 -1.7530 -1.2109 H 1 UNK 0.0440 31 H9 1.1968 -3.3145 -0.8189 H 1 UNK 0.0440 32 H10 -1.7267 -1.7791 -0.9709 H 1 UNK 0.0732 33 H11 -3.0984 -2.6823 -0.3350 H 1 UNK 0.0732 34 H12 3.7141 -3.3433 -0.0194 H 1 UNK 0.0712 35 H13 2.6954 3.3213 -0.0353 H 1 UNK 0.0778 36 H14 3.0650 3.2064 1.6686 H 1 UNK 0.0778 37 H15 2.3505 1.8465 0.8359 H 1 UNK 0.0778 38 H16 5.0172 3.9271 -0.4665 H 1 UNK 0.0778 39 H17 6.2894 2.8741 0.1042 H 1 UNK 0.0778 40 H18 5.3450 3.8011 1.2451 H 1 UNK 0.0778 41 H19 -3.8672 -0.6472 -1.5248 H 1 UNK 0.0959 42 H20 -2.5254 0.3947 2.8646 H 1 UNK 0.0687 43 H21 -3.9879 1.2276 3.3343 H 1 UNK 0.0687 44 H22 -2.6319 2.1313 2.7037 H 1 UNK 0.0687 @BOND 1 1 12 1 2 1 14 1 3 2 11 ar 4 2 16 ar 5 3 9 1 6 4 9 2 7 5 10 1 8 5 17 1 9 5 18 1 10 6 11 ar 11 6 13 ar 12 7 15 1 13 7 19 1 14 8 19 1 15 8 21 1 16 9 20 1 17 10 11 1 18 12 15 1 19 13 14 1 20 13 16 ar 21 19 20 2 22 3 22 1 23 5 23 1 24 7 24 1 25 8 25 1 26 10 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 18 40 1 41 20 41 1 42 21 42 1 43 21 43 1 44 21 44 1 @MOLECULE FDBD00451 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.9541 1.1500 -2.5078 Cl 1 UNK -0.0816 2 Cl1 1.1377 -1.6392 2.1136 Cl 1 UNK -0.0816 3 O -3.2620 -2.9284 -1.0647 O.co2 1 UNK -0.5495 4 O1 -2.7906 -1.9108 0.9092 O.co2 1 UNK -0.5495 5 N 0.2679 -0.2051 -0.3990 N.pl3 1 UNK -0.3120 6 C -2.0640 0.5139 -0.3769 C.ar 1 UNK -0.0208 7 C1 -0.7313 0.7178 -0.0192 C.ar 1 UNK 0.0349 8 C2 -2.4761 -0.6830 -1.1703 C.3 1 UNK 0.0138 9 C3 1.6571 -0.2482 -0.1795 C.ar 1 UNK 0.0684 10 C4 -3.0382 1.4350 0.0081 C.ar 1 UNK -0.0565 11 C5 -0.3728 1.8429 0.7234 C.ar 1 UNK -0.0403 12 C6 -2.6797 2.5600 0.7506 C.ar 1 UNK -0.0614 13 C7 -1.3470 2.7640 1.1083 C.ar 1 UNK -0.0600 14 C8 2.5353 0.3477 -1.0918 C.ar 1 UNK 0.0635 15 C9 2.1740 -0.8865 0.9534 C.ar 1 UNK 0.0635 16 C10 -2.8480 -1.8749 -0.3123 C.2 1 UNK 0.0461 17 C11 3.9124 0.3058 -0.8739 C.ar 1 UNK -0.0415 18 C12 3.5511 -0.9285 1.1713 C.ar 1 UNK -0.0415 19 C13 4.4203 -0.3324 0.2576 C.ar 1 UNK -0.0589 20 H -0.0746 -0.9676 -0.9192 H 1 UNK 0.1522 21 H1 -1.6635 -0.9639 -1.8071 H 1 UNK 0.0374 22 H2 -3.3489 -0.4088 -1.7253 H 1 UNK 0.0374 23 H3 -4.0242 1.2841 -0.2564 H 1 UNK 0.0621 24 H4 0.6132 1.9938 0.9880 H 1 UNK 0.0636 25 H5 -3.4005 3.2415 1.0353 H 1 UNK 0.0618 26 H6 -1.0818 3.5964 1.6577 H 1 UNK 0.0618 27 H7 4.5555 0.7470 -1.5498 H 1 UNK 0.0633 28 H8 3.9269 -1.4006 2.0085 H 1 UNK 0.0633 29 H9 5.4392 -0.3636 0.4188 H 1 UNK 0.0618 @BOND 1 1 14 1 2 2 15 1 3 3 16 ar 4 4 16 ar 5 5 7 1 6 5 9 1 7 6 7 ar 8 6 8 1 9 6 10 ar 10 7 11 ar 11 8 16 1 12 9 14 ar 13 9 15 ar 14 10 12 ar 15 11 13 ar 16 12 13 ar 17 14 17 ar 18 15 18 ar 19 17 19 ar 20 18 19 ar 21 5 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 17 27 1 29 18 28 1 30 19 29 1 @MOLECULE FDBD00452 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.3694 2.1207 0.5724 S.2 1 UNK -0.0759 2 O -7.9485 -1.9202 0.1829 O.co2 1 UNK -0.5492 3 O1 -5.9760 -2.9933 0.4757 O.co2 1 UNK -0.5492 4 O2 -4.0334 1.6353 -0.1891 O.2 1 UNK -0.2754 5 N 5.3968 -0.2154 0.0438 N.ar 1 UNK -0.2443 6 N1 -2.2061 0.1804 0.0017 N.am 1 UNK -0.2855 7 C 7.4523 -1.7171 0.0581 C.3 1 UNK 0.0019 8 C1 6.7969 -2.8580 0.8639 C.3 1 UNK -0.0447 9 C2 7.0724 -2.5012 -1.2151 C.3 1 UNK -0.0447 10 C3 7.0875 -3.7740 -0.3432 C.3 1 UNK -0.0519 11 C4 6.7619 -0.3567 0.2001 C.ar 1 UNK 0.0522 12 C5 -5.9597 -0.5706 0.0384 C.3 1 UNK 0.0179 13 C6 -6.3993 -0.0528 -1.3647 C.3 1 UNK -0.0447 14 C7 -6.5275 0.3960 1.1215 C.3 1 UNK -0.0447 15 C8 -4.4179 -0.7341 0.1464 C.3 1 UNK 0.0350 16 C9 7.4581 0.7981 0.4901 C.ar 1 UNK -0.0008 17 C10 -6.5930 -1.9589 0.2573 C.2 1 UNK 0.0483 18 C11 5.0778 1.0479 0.2178 C.ar 1 UNK 0.1014 19 C12 -5.9861 -0.9285 -2.5428 C.3 1 UNK -0.0644 20 C13 -6.2489 -0.0057 2.5662 C.3 1 UNK -0.0644 21 C14 -3.5585 0.5165 -0.0361 C.2 1 UNK 0.2181 22 C15 3.7547 1.5939 0.1362 C.2 1 UNK -0.0290 23 C16 -1.0964 1.0490 -0.1287 C.ar 1 UNK 0.0339 24 C17 2.6461 0.8639 -0.1355 C.2 1 UNK -0.0520 25 C18 1.2936 1.3953 -0.1975 C.ar 1 UNK -0.0232 26 C19 0.2003 0.5387 -0.0686 C.ar 1 UNK -0.0333 27 C20 -1.2999 2.4160 -0.3178 C.ar 1 UNK -0.0404 28 C21 1.0901 2.7622 -0.3866 C.ar 1 UNK -0.0545 29 C22 -0.2066 3.2726 -0.4467 C.ar 1 UNK -0.0595 30 H -1.9987 -0.7728 0.1347 H 1 UNK 0.1548 31 H1 8.4553 -1.3954 0.2462 H 1 UNK 0.0364 32 H2 5.7582 -2.7155 1.0777 H 1 UNK 0.0272 33 H3 7.1173 -3.1079 1.8537 H 1 UNK 0.0272 34 H4 7.8100 -2.4808 -1.9900 H 1 UNK 0.0272 35 H5 6.2254 -2.2345 -1.8120 H 1 UNK 0.0272 36 H6 6.3140 -4.4787 -0.5667 H 1 UNK 0.0266 37 H7 7.9128 -4.4550 -0.3507 H 1 UNK 0.0266 38 H8 -5.9710 0.9172 -1.5079 H 1 UNK 0.0272 39 H9 -7.4693 -0.0530 -1.3576 H 1 UNK 0.0272 40 H10 -7.5883 0.4501 0.9924 H 1 UNK 0.0272 41 H11 -6.0286 1.3309 0.9736 H 1 UNK 0.0272 42 H12 -4.1180 -1.4401 -0.5996 H 1 UNK 0.0367 43 H13 -4.2472 -1.0353 1.1588 H 1 UNK 0.0367 44 H14 8.4781 0.8572 0.6353 H 1 UNK 0.0712 45 H15 -4.9184 -0.9668 -2.6015 H 1 UNK 0.0230 46 H16 -6.3785 -0.5160 -3.4487 H 1 UNK 0.0230 47 H17 -6.3714 -1.9171 -2.4048 H 1 UNK 0.0230 48 H18 -6.7260 -0.9404 2.7748 H 1 UNK 0.0230 49 H19 -6.6318 0.7452 3.2254 H 1 UNK 0.0230 50 H20 -5.1934 -0.1037 2.7120 H 1 UNK 0.0230 51 H21 3.6394 2.6072 0.2944 H 1 UNK 0.0644 52 H22 2.7707 -0.1453 -0.3117 H 1 UNK 0.0624 53 H23 0.3508 -0.4726 0.0712 H 1 UNK 0.0642 54 H24 -2.2593 2.7936 -0.3623 H 1 UNK 0.0636 55 H25 1.8990 3.3959 -0.4820 H 1 UNK 0.0623 56 H26 -0.3571 4.2839 -0.5865 H 1 UNK 0.0618 @BOND 1 1 16 ar 2 1 18 ar 3 2 17 ar 4 3 17 ar 5 4 21 2 6 5 11 ar 7 5 18 ar 8 6 21 am 9 6 23 1 10 7 8 1 11 7 9 1 12 7 11 1 13 8 10 1 14 9 10 1 15 11 16 ar 16 12 13 1 17 12 14 1 18 12 15 1 19 12 17 1 20 13 19 1 21 14 20 1 22 15 21 1 23 18 22 1 24 22 24 2 25 23 26 ar 26 23 27 ar 27 24 25 1 28 25 26 ar 29 25 28 ar 30 27 29 ar 31 28 29 ar 32 6 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 19 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 20 50 1 53 22 51 1 54 24 52 1 55 26 53 1 56 27 54 1 57 28 55 1 58 29 56 1 @MOLECULE FDBD00453 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8475 1.8240 -0.4353 S.3 1 UNK -0.0505 2 F -1.7514 -0.1851 -1.1343 F 1 UNK -0.2377 3 F1 -4.3163 -2.4558 1.5275 F 1 UNK -0.2407 4 F2 5.7211 3.6098 -0.6495 F 1 UNK -0.2370 5 O 2.5939 -0.7630 -0.9157 O.3 1 UNK -0.4486 6 O1 -0.9311 2.7513 0.7621 O.3 1 UNK -0.3886 7 O2 4.5702 0.1591 1.4840 O.2 1 UNK -0.2808 8 O3 4.7875 -1.4342 -0.6684 O.2 1 UNK -0.2508 9 O4 -6.4872 -0.2207 -2.2598 O.2 1 UNK -0.2879 10 C 1.1565 0.4089 0.7372 C.3 1 UNK 0.0216 11 C1 0.1813 -0.7844 0.8335 C.3 1 UNK -0.0251 12 C2 -1.2645 -0.3771 1.1610 C.3 1 UNK 0.0030 13 C3 -1.7969 0.5685 0.0305 C.3 1 UNK 0.1528 14 C4 2.4749 -0.3708 0.4462 C.3 1 UNK 0.1890 15 C5 0.9005 -1.7662 1.7580 C.3 1 UNK -0.0425 16 C6 0.6538 1.3309 -0.3931 C.3 1 UNK -0.0140 17 C7 2.4054 -1.5860 1.4213 C.3 1 UNK 0.0049 18 C8 -0.8249 1.7563 -0.2458 C.3 1 UNK 0.0910 19 C9 -3.3201 0.9403 0.2264 C.3 1 UNK 0.0469 20 C10 -2.1507 -1.6267 1.3004 C.3 1 UNK -0.0117 21 C11 1.2811 1.2062 2.0641 C.3 1 UNK -0.0551 22 C12 -3.6207 -1.2815 1.4915 C.3 1 UNK 0.1237 23 C13 -4.0976 -0.3742 0.3848 C.2 1 UNK -0.0198 24 C14 3.0317 -2.8722 0.8907 C.3 1 UNK -0.0583 25 C15 3.7202 0.4378 0.6469 C.2 1 UNK 0.2359 26 C16 -3.5964 1.8144 1.4709 C.3 1 UNK -0.0492 27 C17 -3.8207 1.7364 -0.9703 C.2 1 UNK -0.0674 28 C18 -5.1098 -0.7387 -0.4181 C.2 1 UNK -0.0121 29 C19 -4.8262 1.3756 -1.7731 C.2 1 UNK -0.0179 30 C20 3.7023 -1.5048 -1.2289 C.2 1 UNK 0.3078 31 C21 -5.5515 0.1137 -1.5410 C.2 1 UNK 0.1788 32 C22 3.3742 -2.4281 -2.3787 C.3 1 UNK 0.0421 33 C23 5.4256 2.5151 0.1011 C.3 1 UNK 0.1429 34 C24 3.6383 -1.7790 -3.7261 C.3 1 UNK -0.0552 35 H -1.8587 3.0192 0.8555 H 1 UNK 0.2099 36 H1 -0.0180 -1.2718 -0.0980 H 1 UNK 0.0311 37 H2 -1.2917 0.1466 2.0937 H 1 UNK 0.0336 38 H3 0.5865 -2.7700 1.5614 H 1 UNK 0.0272 39 H4 0.6897 -1.5816 2.7907 H 1 UNK 0.0272 40 H5 0.7642 0.8139 -1.3234 H 1 UNK 0.0298 41 H6 1.2395 2.2252 -0.3470 H 1 UNK 0.0298 42 H7 2.9958 -1.3795 2.2894 H 1 UNK 0.0342 43 H8 -1.1330 2.1570 -1.1889 H 1 UNK 0.0626 44 H9 -1.8179 -2.1905 2.1468 H 1 UNK 0.0300 45 H10 -2.0643 -2.1888 0.3941 H 1 UNK 0.0300 46 H11 1.6302 0.5564 2.8392 H 1 UNK 0.0237 47 H12 0.3241 1.6013 2.3340 H 1 UNK 0.0237 48 H13 1.9749 2.0102 1.9333 H 1 UNK 0.0237 49 H14 -3.7747 -0.7483 2.4063 H 1 UNK 0.0699 50 H15 2.5150 -3.1821 0.0064 H 1 UNK 0.0234 51 H16 2.9574 -3.6382 1.6341 H 1 UNK 0.0234 52 H17 4.0618 -2.6983 0.6594 H 1 UNK 0.0234 53 H18 -3.2624 1.3013 2.3484 H 1 UNK 0.0242 54 H19 -4.6466 2.0048 1.5470 H 1 UNK 0.0242 55 H20 -3.0715 2.7422 1.3787 H 1 UNK 0.0242 56 H21 -3.3446 2.6279 -1.1788 H 1 UNK 0.0583 57 H22 -5.5908 -1.6356 -0.2469 H 1 UNK 0.0656 58 H23 -5.0967 1.9847 -2.5610 H 1 UNK 0.0653 59 H24 2.3399 -2.6960 -2.3217 H 1 UNK 0.0375 60 H25 4.0035 -3.2898 -2.2991 H 1 UNK 0.0375 61 H26 6.1953 1.7817 -0.0197 H 1 UNK 0.0736 62 H27 5.3591 2.7970 1.1311 H 1 UNK 0.0736 63 H28 3.0199 -0.9122 -3.8317 H 1 UNK 0.0235 64 H29 3.4136 -2.4748 -4.5073 H 1 UNK 0.0235 65 H30 4.6674 -1.4928 -3.7885 H 1 UNK 0.0235 @BOND 1 1 25 1 2 1 33 1 3 2 13 1 4 3 22 1 5 4 33 1 6 5 14 1 7 5 30 1 8 6 18 1 9 7 25 2 10 8 30 2 11 9 31 2 12 10 11 1 13 10 14 1 14 10 16 1 15 10 21 1 16 11 12 1 17 11 15 1 18 12 13 1 19 12 20 1 20 13 18 1 21 13 19 1 22 14 17 1 23 14 25 1 24 15 17 1 25 16 18 1 26 17 24 1 27 19 23 1 28 19 26 1 29 19 27 1 30 20 22 1 31 22 23 1 32 23 28 2 33 27 29 2 34 28 31 1 35 29 31 1 36 30 32 1 37 32 34 1 38 6 35 1 39 11 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 34 63 1 67 34 64 1 68 34 65 1 @MOLECULE FDBD00454 61 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1974 -0.0330 -1.6496 O.2 1 UNK -0.2526 2 N -0.3430 -2.1453 -0.2537 N.4 1 UNK 0.2398 3 N1 -2.3011 0.2091 -0.3714 N.am 1 UNK -0.2879 4 N2 5.0514 -0.1089 1.4016 N.4 1 UNK 0.2296 5 N3 -4.4198 0.7179 0.5385 N.am 1 UNK -0.2862 6 C 1.0208 -1.5546 -0.3502 C.3 1 UNK 0.0015 7 C1 1.0140 -0.0585 -0.7848 C.2 1 UNK -0.0206 8 C2 1.7895 -1.7971 1.0016 C.3 1 UNK 0.0025 9 C3 -1.3893 -0.2159 -1.4052 C.3 1 UNK 0.0832 10 C4 -1.1840 -1.7350 -1.3905 C.3 1 UNK -0.0090 11 C5 3.0523 -1.0126 1.0437 C.3 1 UNK 0.0130 12 C6 2.2841 0.6929 -0.6726 C.3 1 UNK -0.0062 13 C7 3.1922 0.1340 0.2346 C.3 1 UNK 0.0165 14 C8 -0.1067 0.5357 -1.2295 C.2 1 UNK -0.0541 15 C9 4.4374 0.6946 0.4655 C.3 1 UNK -0.0188 16 C10 -0.3098 -3.6096 -0.1790 C.3 1 UNK -0.0424 17 C11 4.2179 -1.1461 1.7608 C.3 1 UNK -0.0298 18 C12 2.6844 1.8536 -1.3455 C.3 1 UNK -0.0457 19 C13 4.8517 1.8515 -0.1962 C.3 1 UNK -0.0094 20 C14 3.9459 2.4180 -1.1069 C.3 1 UNK -0.0474 21 C15 -3.6787 0.2724 -0.5715 C.2 1 UNK 0.3028 22 C16 -5.8699 0.8527 0.4964 C.3 1 UNK 0.0133 23 C17 -3.7826 1.0736 1.8039 C.3 1 UNK 0.0133 24 C18 -6.5537 -0.4343 0.9257 C.3 1 UNK -0.0492 25 C19 -3.4057 2.5450 1.8344 C.3 1 UNK -0.0492 26 H -0.7476 -1.7892 0.6123 H 1 UNK 0.2037 27 H1 -1.9370 0.4636 0.5072 H 1 UNK 0.1510 28 H2 5.2734 0.4462 2.2280 H 1 UNK 0.2016 29 H3 5.9063 -0.4937 0.9996 H 1 UNK 0.2016 30 H4 1.5472 -2.0541 -1.1365 H 1 UNK 0.0901 31 H5 2.0209 -2.8380 1.0909 H 1 UNK 0.0328 32 H6 1.1646 -1.4817 1.8109 H 1 UNK 0.0328 33 H7 -1.7988 0.0059 -2.3685 H 1 UNK 0.0596 34 H8 -2.1367 -2.2156 -1.3118 H 1 UNK 0.0836 35 H9 -0.6926 -2.0203 -2.2972 H 1 UNK 0.0836 36 H10 2.5914 -1.9006 1.4230 H 1 UNK 0.0359 37 H11 1.7104 1.2782 -1.3605 H 1 UNK 0.0352 38 H12 2.2804 0.1885 -0.3227 H 1 UNK 0.0366 39 H13 -0.0821 1.5420 -1.4570 H 1 UNK 0.0594 40 H14 5.1776 1.4456 0.2837 H 1 UNK 0.0853 41 H15 0.1122 -4.0032 -1.0801 H 1 UNK 0.0778 42 H16 -1.3052 -3.9832 -0.0584 H 1 UNK 0.0778 43 H17 0.2878 -3.9107 0.6559 H 1 UNK 0.0778 44 H18 4.0084 -1.0991 2.8090 H 1 UNK 0.0817 45 H19 4.6805 -2.0882 1.5526 H 1 UNK 0.0817 46 H20 1.9624 2.6077 -1.1111 H 1 UNK 0.0271 47 H21 2.7559 1.5284 -2.3624 H 1 UNK 0.0271 48 H22 5.7459 1.6144 -0.7339 H 1 UNK 0.0320 49 H23 4.9725 2.5860 0.5725 H 1 UNK 0.0320 50 H24 3.7683 3.4181 -0.7706 H 1 UNK 0.0267 51 H25 4.4419 2.2661 -2.0427 H 1 UNK 0.0267 52 H26 -6.1695 1.0906 -0.5029 H 1 UNK 0.0462 53 H27 -6.1577 1.6311 1.1718 H 1 UNK 0.0462 54 H28 -2.8982 0.4841 1.9272 H 1 UNK 0.0462 55 H29 -4.4754 0.8847 2.5971 H 1 UNK 0.0462 56 H30 -6.2765 -1.2247 0.2599 H 1 UNK 0.0245 57 H31 -7.6150 -0.3006 0.8983 H 1 UNK 0.0245 58 H32 -6.2512 -0.6840 1.9212 H 1 UNK 0.0245 59 H33 -2.7121 2.7519 1.0463 H 1 UNK 0.0245 60 H34 -2.9551 2.7783 2.7765 H 1 UNK 0.0245 61 H35 -4.2844 3.1411 1.7019 H 1 UNK 0.0245 @BOND 1 1 21 2 2 2 6 1 3 2 10 1 4 2 16 1 5 3 9 1 6 3 21 am 7 4 15 1 8 4 17 1 9 5 21 am 10 5 22 1 11 5 23 1 12 6 7 1 13 6 8 1 14 7 12 1 15 7 14 2 16 8 11 1 17 9 10 1 18 9 14 1 19 11 13 1 20 11 17 1 21 12 13 1 22 12 18 1 23 13 15 1 24 15 19 1 25 18 20 1 26 19 20 1 27 22 24 1 28 23 25 1 29 2 26 1 30 3 27 1 31 4 28 1 32 4 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 24 58 1 62 25 59 1 63 25 60 1 64 25 61 1 @MOLECULE FDBD00455 58 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.6026 0.7423 -0.3960 O.3 1 UNK -0.4725 2 O1 -5.5986 -1.6991 1.1399 O.3 1 UNK -0.4841 3 O2 -4.1539 2.4656 0.8658 O.2 1 UNK -0.2714 4 O3 6.6164 -2.8595 0.3965 O.3 1 UNK -0.4914 5 O4 8.1007 -0.6681 -0.4494 O.3 1 UNK -0.4914 6 N -2.2207 1.2290 0.5006 N.am 1 UNK -0.2954 7 N1 0.6514 1.0362 0.1966 N.pl3 1 UNK -0.2966 8 N2 2.6320 -0.2548 0.2616 N.ar 1 UNK -0.2141 9 N3 2.6931 2.0605 -0.4035 N.ar 1 UNK -0.1992 10 N4 4.7252 3.0847 -1.0017 N.pl3 1 UNK -0.3425 11 C -1.5690 -0.0311 0.1365 C.3 1 UNK 0.0306 12 C1 -1.3383 2.3522 0.8054 C.3 1 UNK 0.0306 13 C2 -0.1290 -0.1206 0.6425 C.3 1 UNK 0.0307 14 C3 -0.0507 2.3053 -0.0143 C.3 1 UNK 0.0307 15 C4 -3.6037 1.4053 0.5594 C.2 1 UNK 0.2598 16 C5 -4.4353 0.2108 0.2295 C.3 1 UNK 0.2092 17 C6 2.0293 0.9470 0.0129 C.ar 1 UNK 0.2201 18 C7 -4.8085 -0.5571 1.4831 C.3 1 UNK 0.1352 19 C8 -6.5990 -0.1951 -0.4876 C.ar 1 UNK 0.1632 20 C9 3.9620 -0.3482 0.0868 C.ar 1 UNK 0.0816 21 C10 -6.5912 -1.3833 0.2485 C.ar 1 UNK 0.1621 22 C11 4.7242 0.7515 -0.3402 C.ar 1 UNK 0.0437 23 C12 4.0231 1.9323 -0.5686 C.ar 1 UNK 0.1291 24 C13 4.6285 -1.5476 0.3257 C.ar 1 UNK 0.0099 25 C14 -7.6561 0.0833 -1.3543 C.ar 1 UNK -0.0163 26 C15 6.1142 0.6420 -0.5197 C.ar 1 UNK -0.0038 27 C16 -7.6183 -2.3128 0.0851 C.ar 1 UNK -0.0163 28 C17 6.0105 -1.6644 0.1495 C.ar 1 UNK 0.1635 29 C18 6.7544 -0.5686 -0.2735 C.ar 1 UNK 0.1623 30 C19 -8.6898 -0.8411 -1.5065 C.ar 1 UNK -0.0581 31 C20 -8.6681 -2.0396 -0.7921 C.ar 1 UNK -0.0581 32 C21 6.7311 -3.7771 -0.6719 C.3 1 UNK 0.0790 33 C22 8.9368 -0.3800 0.6533 C.3 1 UNK 0.0790 34 H 4.2387 3.9247 -1.1660 H 1 UNK 0.1437 35 H1 5.6994 3.0452 -1.1382 H 1 UNK 0.1437 36 H2 -1.5627 -0.1171 -0.9300 H 1 UNK 0.0480 37 H3 -2.1217 -0.8242 0.5952 H 1 UNK 0.0480 38 H4 -1.0874 2.3225 1.8452 H 1 UNK 0.0480 39 H5 -1.8553 3.2558 0.5583 H 1 UNK 0.0480 40 H6 -0.1341 -0.1492 1.7121 H 1 UNK 0.0480 41 H7 0.3186 -1.0090 0.2485 H 1 UNK 0.0480 42 H8 -0.2911 2.4055 -1.0521 H 1 UNK 0.0480 43 H9 0.5856 3.1067 0.2983 H 1 UNK 0.0480 44 H10 -3.9116 -0.4779 -0.4000 H 1 UNK 0.0867 45 H11 -3.9172 -0.8791 1.9800 H 1 UNK 0.0739 46 H12 -5.3744 0.0801 2.1301 H 1 UNK 0.0739 47 H13 4.0895 -2.3695 0.6402 H 1 UNK 0.0677 48 H14 -7.6734 0.9704 -1.8813 H 1 UNK 0.0655 49 H15 6.6598 1.4596 -0.8341 H 1 UNK 0.0663 50 H16 -7.6017 -3.2002 0.6117 H 1 UNK 0.0655 51 H17 -9.4719 -0.6382 -2.1485 H 1 UNK 0.0619 52 H18 -9.4300 -2.7251 -0.9129 H 1 UNK 0.0619 53 H19 7.2244 -4.6629 -0.3299 H 1 UNK 0.0660 54 H20 7.3002 -3.3346 -1.4626 H 1 UNK 0.0660 55 H21 5.7555 -4.0287 -1.0322 H 1 UNK 0.0660 56 H22 9.9604 -0.5001 0.3657 H 1 UNK 0.0660 57 H23 8.7111 -1.0498 1.4566 H 1 UNK 0.0660 58 H24 8.7718 0.6279 0.9723 H 1 UNK 0.0660 @BOND 1 1 16 1 2 1 19 1 3 2 18 1 4 2 21 1 5 3 15 2 6 4 28 1 7 4 32 1 8 5 29 1 9 5 33 1 10 6 11 1 11 6 12 1 12 6 15 am 13 7 13 1 14 7 14 1 15 7 17 1 16 8 17 ar 17 8 20 ar 18 9 17 ar 19 9 23 ar 20 10 23 1 21 11 13 1 22 12 14 1 23 15 16 1 24 16 18 1 25 19 21 ar 26 19 25 ar 27 20 22 ar 28 20 24 ar 29 21 27 ar 30 22 23 ar 31 22 26 ar 32 24 28 ar 33 25 30 ar 34 26 29 ar 35 27 31 ar 36 28 29 ar 37 30 31 ar 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 16 44 1 49 18 45 1 50 18 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 30 51 1 56 31 52 1 57 32 53 1 58 32 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE FDBD00456 62 66 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.4587 0.1166 -1.2067 F 1 UNK -0.2377 2 F1 3.6554 2.6666 1.5294 F 1 UNK -0.2407 3 O -2.9214 0.4613 -1.2022 O.3 1 UNK -0.3320 4 O1 -3.4861 2.2801 0.1749 O.3 1 UNK -0.3426 5 O2 0.7183 -2.8087 0.7439 O.3 1 UNK -0.3886 6 O3 -4.9721 -0.6757 1.0659 O.2 1 UNK -0.2918 7 O4 -5.3251 -2.6106 -0.8661 O.3 1 UNK -0.3874 8 O5 6.2606 0.4455 -1.9804 O.2 1 UNK -0.2879 9 C -1.5126 -0.6448 0.5083 C.3 1 UNK 0.0123 10 C1 -0.6492 0.6328 0.6086 C.3 1 UNK -0.0240 11 C2 0.7968 0.3557 1.0427 C.3 1 UNK 0.0030 12 C3 -2.8780 -0.0076 0.1431 C.3 1 UNK 0.1640 13 C4 1.4716 -0.5879 -0.0126 C.3 1 UNK 0.1528 14 C5 -2.9569 1.2530 1.0084 C.3 1 UNK 0.0987 15 C6 -1.5116 1.5850 1.4402 C.3 1 UNK -0.0195 16 C7 -0.8796 -1.5420 -0.5716 C.3 1 UNK -0.0150 17 C8 0.6109 -1.8555 -0.3020 C.3 1 UNK 0.0910 18 C9 2.9970 -0.8420 0.3115 C.3 1 UNK 0.0469 19 C10 1.5759 1.6733 1.1848 C.3 1 UNK -0.0117 20 C11 -1.6415 -1.4082 1.8549 C.3 1 UNK -0.0561 21 C12 3.0481 1.4442 1.4972 C.3 1 UNK 0.1237 22 C13 -4.0465 -0.9363 0.2987 C.2 1 UNK 0.1931 23 C14 -3.4814 1.7773 -1.1626 C.3 1 UNK 0.1663 24 C15 3.6693 0.5295 0.4707 C.2 1 UNK -0.0198 25 C16 3.2400 -1.6455 1.6100 C.3 1 UNK -0.0492 26 C17 3.6430 -1.6461 -0.8077 C.2 1 UNK -0.0674 27 C18 -4.0155 -2.1985 -0.5366 C.3 1 UNK 0.1053 28 C19 -4.9154 1.7168 -1.6752 C.3 1 UNK -0.0108 29 C20 -2.6450 2.7106 -2.0333 C.3 1 UNK -0.0108 30 C21 4.7135 0.9339 -0.2698 C.2 1 UNK -0.0121 31 C22 4.6811 -1.2457 -1.5480 C.2 1 UNK -0.0179 32 C23 5.2977 0.0729 -1.3186 C.2 1 UNK 0.1788 33 H 1.6541 -3.0025 0.9099 H 1 UNK 0.2099 34 H1 -5.2848 -3.4192 -1.4003 H 1 UNK 0.2100 35 H2 -0.4280 1.1054 -0.3256 H 1 UNK 0.0312 36 H3 0.8023 -0.1266 1.9978 H 1 UNK 0.0336 37 H4 -3.5714 1.1407 1.8771 H 1 UNK 0.0631 38 H5 -1.2734 2.6046 1.2198 H 1 UNK 0.0294 39 H6 -1.3586 1.4666 2.4926 H 1 UNK 0.0294 40 H7 -0.9578 -1.0451 -1.5160 H 1 UNK 0.0297 41 H8 -1.4081 -2.4724 -0.5637 H 1 UNK 0.0297 42 H9 1.0150 -2.2693 -1.2022 H 1 UNK 0.0626 43 H10 1.1413 2.2461 1.9772 H 1 UNK 0.0300 44 H11 1.5167 2.1906 0.2500 H 1 UNK 0.0300 45 H12 -2.0829 -0.7660 2.5881 H 1 UNK 0.0236 46 H13 -0.6710 -1.7136 2.1861 H 1 UNK 0.0236 47 H14 -2.2595 -2.2709 1.7181 H 1 UNK 0.0236 48 H15 3.1695 0.9613 2.4443 H 1 UNK 0.0699 49 H16 2.8050 -1.1256 2.4378 H 1 UNK 0.0242 50 H17 4.2923 -1.7544 1.7704 H 1 UNK 0.0242 51 H18 2.7909 -2.6126 1.5203 H 1 UNK 0.0242 52 H19 3.2469 -2.5770 -1.0117 H 1 UNK 0.0583 53 H20 -3.4693 -2.0104 -1.4373 H 1 UNK 0.0637 54 H21 -3.5427 -2.9740 0.0290 H 1 UNK 0.0637 55 H22 -5.4884 1.0594 -1.0552 H 1 UNK 0.0281 56 H23 -4.9195 1.3522 -2.6811 H 1 UNK 0.0281 57 H24 -5.3451 2.6964 -1.6491 H 1 UNK 0.0281 58 H25 -1.6423 2.7424 -1.6612 H 1 UNK 0.0281 59 H26 -3.0659 3.6940 -2.0086 H 1 UNK 0.0281 60 H27 -2.6403 2.3498 -3.0406 H 1 UNK 0.0281 61 H28 5.1178 1.8685 -0.1024 H 1 UNK 0.0656 62 H29 5.0535 -1.8642 -2.2854 H 1 UNK 0.0653 @BOND 1 1 13 1 2 2 21 1 3 3 12 1 4 3 23 1 5 4 14 1 6 4 23 1 7 5 17 1 8 6 22 2 9 7 27 1 10 8 32 2 11 9 10 1 12 9 12 1 13 9 16 1 14 9 20 1 15 10 11 1 16 10 15 1 17 11 13 1 18 11 19 1 19 12 14 1 20 12 22 1 21 13 17 1 22 13 18 1 23 14 15 1 24 16 17 1 25 18 24 1 26 18 25 1 27 18 26 1 28 19 21 1 29 21 24 1 30 22 27 1 31 23 28 1 32 23 29 1 33 24 30 2 34 26 31 2 35 30 32 1 36 31 32 1 37 5 33 1 38 7 34 1 39 10 35 1 40 11 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 31 62 1 @MOLECULE FDBD00457 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4274 0.0012 0.2288 N.4 1 UNK 0.2345 2 N1 -1.4330 -0.0013 -0.2312 N.4 1 UNK 0.2345 3 C 0.7306 1.2050 -0.2245 C.3 1 UNK 0.0076 4 C1 0.7328 -1.2036 -0.2246 C.3 1 UNK 0.0076 5 C2 -0.7301 1.2004 0.2258 C.3 1 UNK 0.0076 6 C3 -0.7278 -1.2016 0.2259 C.3 1 UNK 0.0076 7 H 1.4661 0.0012 1.2481 H 1 UNK 0.2018 8 H1 2.3693 0.0021 -0.1626 H 1 UNK 0.2018 9 H2 -1.4735 -0.0014 -1.2504 H 1 UNK 0.2018 10 H3 -2.3776 -0.0022 0.1537 H 1 UNK 0.2018 11 H4 0.7663 1.2475 -1.2931 H 1 UNK 0.0867 12 H5 1.2145 2.0581 0.2033 H 1 UNK 0.0867 13 H6 1.2226 -2.0632 0.1829 H 1 UNK 0.0867 14 H7 0.7577 -1.2271 -1.2941 H 1 UNK 0.0867 15 H8 -0.7638 1.2367 1.2947 H 1 UNK 0.0867 16 H9 -1.2142 2.0535 -0.2017 H 1 UNK 0.0867 17 H10 -1.2160 -2.0649 -0.1757 H 1 UNK 0.0867 18 H11 -0.7475 -1.2136 1.2957 H 1 UNK 0.0867 @BOND 1 1 3 1 2 1 4 1 3 2 5 1 4 2 6 1 5 3 5 1 6 4 6 1 7 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBD00458 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2044 2.3355 -0.2546 O.2 1 UNK -0.2748 2 O1 2.7476 -1.1847 -0.0754 O.2 1 UNK -0.2754 3 N 1.5193 0.7842 -0.1825 N.am 1 UNK -0.2559 4 C -0.6408 -0.0217 0.2036 C.3 1 UNK 0.0525 5 C1 0.3306 -1.2026 0.0305 C.3 1 UNK 0.0380 6 C2 -1.8236 -0.1142 -0.7580 C.3 1 UNK -0.0417 7 C3 0.2108 1.1937 -0.1161 C.2 1 UNK 0.2256 8 C4 -1.1271 0.0842 1.6520 C.3 1 UNK -0.0508 9 C5 1.6909 -0.5707 -0.0667 C.2 1 UNK 0.2202 10 C6 -2.7032 -1.3038 -0.4328 C.3 1 UNK -0.0643 11 H 2.2699 1.4098 -0.3029 H 1 UNK 0.1575 12 H1 0.1044 -1.7490 -0.8612 H 1 UNK 0.0368 13 H2 0.2664 -1.8999 0.8395 H 1 UNK 0.0368 14 H3 -1.4540 -0.2163 -1.7569 H 1 UNK 0.0273 15 H4 -2.4090 0.7762 -0.6611 H 1 UNK 0.0273 16 H5 -1.7292 -0.7679 1.8893 H 1 UNK 0.0240 17 H6 -1.7081 0.9751 1.7689 H 1 UNK 0.0240 18 H7 -0.2838 0.1194 2.3097 H 1 UNK 0.0240 19 H8 -2.1331 -2.2046 -0.5247 H 1 UNK 0.0230 20 H9 -3.5289 -1.3333 -1.1127 H 1 UNK 0.0230 21 H10 -3.0689 -1.2138 0.5687 H 1 UNK 0.0230 @BOND 1 1 7 2 2 2 9 2 3 3 7 am 4 3 9 am 5 4 5 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 6 10 1 11 3 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBD00459 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.3546 2.6599 -0.5229 Cl 1 UNK -0.0584 2 O 1.6926 -1.6986 -1.2164 O.2 1 UNK -0.2465 3 N -2.0899 -1.1792 0.5167 N.ar 1 UNK -0.2127 4 N1 -0.5153 0.8520 -0.6063 N.ar 1 UNK -0.2221 5 N2 -0.2504 -2.6725 0.3395 N.pl3 1 UNK -0.3412 6 N3 2.1600 0.5125 -0.7213 N.am 1 UNK 0.0015 7 N4 -3.9055 0.3375 0.6773 N.pl3 1 UNK -0.3407 8 N5 3.6599 1.7951 0.6579 N.pl3 1 UNK -0.2907 9 N6 2.6926 -0.1091 1.4587 N.pl3 1 UNK -0.2907 10 C -0.0703 -0.3859 -0.3913 C.ar 1 UNK 0.1858 11 C1 -0.8098 -1.3886 0.1504 C.ar 1 UNK 0.1508 12 C2 -2.5686 0.0638 0.3118 C.ar 1 UNK 0.1555 13 C3 -1.7954 1.0616 -0.2398 C.ar 1 UNK 0.1695 14 C4 1.3465 -0.5957 -0.8037 C.2 1 UNK 0.3621 15 C5 2.8080 0.7473 0.3896 C.2 1 UNK 0.3748 16 H -0.7938 -3.3931 0.7328 H 1 UNK 0.1438 17 H1 0.6827 -2.8463 0.0779 H 1 UNK 0.1438 18 H2 -4.4629 -0.3716 1.0719 H 1 UNK 0.1438 19 H3 -4.2797 1.2373 0.5374 H 1 UNK 0.1438 20 H4 3.8286 2.4805 -0.0284 H 1 UNK 0.2545 21 H5 4.1004 1.8589 1.5361 H 1 UNK 0.2545 22 H6 2.1112 -0.9010 1.3945 H 1 UNK 0.2545 23 H7 3.1913 0.0695 2.2885 H 1 UNK 0.2545 @BOND 1 1 13 1 2 2 14 2 3 3 11 ar 4 3 12 ar 5 4 10 ar 6 4 13 ar 7 5 11 1 8 6 14 1 9 6 15 2 10 7 12 1 11 8 15 1 12 9 15 1 13 10 11 ar 14 10 14 1 15 12 13 ar 16 5 16 1 17 5 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBD00460 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C 14.7308 -9.8378 -1.3502 C.3 1 UNK 0.0756 2 C1 14.6596 -11.3761 -1.3618 C.3 1 UNK 0.1515 3 C2 13.3535 -9.2151 -1.6725 C.3 1 UNK 0.0768 4 C3 15.2428 -9.3531 0.0227 C.3 1 UNK 0.0578 5 C4 13.5975 -11.8394 -0.4032 C.2 1 UNK 0.1941 6 C5 16.0044 -11.9332 -0.9678 C.2 1 UNK -0.0828 7 O 14.3132 -11.8231 -2.6773 O.3 1 UNK -0.3764 8 C6 12.1147 -10.0582 -1.2653 C.3 1 UNK 0.0459 9 O1 13.2655 -8.7963 -3.0400 O.3 1 UNK -0.3905 10 C7 16.5434 -10.0013 0.4187 C.2 1 UNK 0.2383 11 N 14.2151 -9.3328 1.0805 N.4 1 UNK 0.2395 12 C8 12.4082 -11.2235 -0.3466 C.2 1 UNK -0.0054 13 O2 13.8544 -12.8352 0.3602 O.2 1 UNK -0.2890 14 C9 16.9044 -11.2106 -0.0386 C.1 1 UNK -0.1213 15 O3 16.3431 -13.0047 -1.4437 O.3 1 UNK -0.8242 16 C10 11.0767 -9.0806 -0.6589 C.3 1 UNK 0.0980 17 O4 17.2975 -9.3426 1.2088 O.2 1 UNK -0.2782 18 C11 14.3011 -8.0541 1.7998 C.3 1 UNK -0.0426 19 C12 14.3262 -10.4312 2.0543 C.3 1 UNK -0.0426 20 C13 11.3508 -11.6723 0.5847 C.2 1 UNK -0.1225 21 C14 18.1874 -11.8344 0.3653 C.2 1 UNK -0.0493 22 C15 9.8371 -9.8111 -0.1390 C.ar 1 UNK -0.0061 23 C16 10.6763 -8.0202 -1.7072 C.3 1 UNK -0.0312 24 C17 9.9810 -11.0359 0.5190 C.ar 1 UNK 0.0098 25 O5 11.5643 -12.5587 1.3960 O.3 1 UNK -0.8283 26 N1 18.5108 -13.0560 -0.0963 N.pl3 1 UNK -0.3682 27 O6 18.9494 -11.2450 1.1145 O.3 1 UNK -0.8122 28 C18 8.5656 -9.2538 -0.3029 C.ar 1 UNK -0.0551 29 C19 8.8634 -11.6476 1.0986 C.ar 1 UNK 0.1234 30 C20 7.4463 -9.8757 0.2541 C.ar 1 UNK -0.0579 31 C21 7.6015 -11.0609 0.9760 C.ar 1 UNK -0.0196 32 O7 8.9969 -12.8432 1.7956 O.3 1 UNK -0.5062 33 O8 11.6583 -8.4048 0.4591 O.3 1 UNK -0.3835 34 H 15.4139 -9.5198 -2.1099 H 1 UNK 0.0422 35 H1 13.3114 -8.3556 -1.0366 H 1 UNK 0.0606 36 H2 15.4768 -8.3169 -0.1057 H 1 UNK 0.0947 37 H3 13.4477 -11.4614 -2.9243 H 1 UNK 0.2112 38 H4 11.7317 -10.5383 -2.1415 H 1 UNK 0.0406 39 H5 13.3034 -9.5734 -3.6192 H 1 UNK 0.2098 40 H6 13.3171 -9.4519 0.6116 H 1 UNK 0.2035 41 H7 15.2572 -7.9750 2.2736 H 1 UNK 0.0778 42 H8 13.5308 -8.0094 2.5412 H 1 UNK 0.0778 43 H9 14.1779 -7.2469 1.1083 H 1 UNK 0.0778 44 H10 15.2567 -10.3521 2.5766 H 1 UNK 0.0778 45 H11 14.2841 -11.3689 1.5406 H 1 UNK 0.0778 46 H12 13.5185 -10.3710 2.7535 H 1 UNK 0.0778 47 H13 10.2378 -8.5043 -2.5547 H 1 UNK 0.0261 48 H14 11.5456 -7.4782 -2.0162 H 1 UNK 0.0261 49 H15 9.9680 -7.3432 -1.2772 H 1 UNK 0.0261 50 H16 17.8968 -13.5323 -0.7007 H 1 UNK 0.1414 51 H17 19.3615 -13.4737 0.1703 H 1 UNK 0.1414 52 H18 8.4536 -8.3786 -0.8381 H 1 UNK 0.0621 53 H19 6.5089 -9.4614 0.1328 H 1 UNK 0.0619 54 H20 6.7822 -11.5044 1.4199 H 1 UNK 0.0654 55 H21 9.8397 -13.2433 1.8824 H 1 UNK 0.2922 56 H22 11.9174 -9.0549 1.1308 H 1 UNK 0.2106 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 0 12 5 13 2 13 6 14 2 14 6 15 0 15 8 12 1 16 8 16 1 17 10 14 0 18 10 17 2 19 11 18 1 20 11 19 1 21 12 20 2 22 14 21 2 23 16 22 1 24 16 23 1 25 16 33 1 26 20 24 1 27 20 25 0 28 21 26 1 29 21 27 0 30 22 24 ar 31 22 28 ar 32 24 29 ar 33 28 30 ar 34 29 31 ar 35 29 32 1 36 30 31 ar 37 1 34 1 38 3 35 1 39 4 36 1 40 7 37 1 41 8 38 1 42 9 39 1 43 11 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 30 53 1 57 31 54 1 58 32 55 1 59 33 56 1 @MOLECULE FDBD00461 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.6794 -2.7125 0.1519 Cl 1 UNK -0.1173 2 F 1.2569 -0.4027 -1.2986 F 1 UNK -0.2377 3 F1 3.4492 3.0211 0.2190 F 1 UNK -0.2407 4 O -3.0626 -0.0549 -2.0211 O.3 1 UNK -0.3802 5 O1 0.0000 -2.0251 1.6626 O.3 1 UNK -0.3886 6 O2 -5.2108 0.1869 0.5857 O.2 1 UNK -0.2931 7 O3 6.1199 -0.7196 -1.4886 O.2 1 UNK -0.2879 8 C -1.9295 -0.1096 0.1528 C.3 1 UNK 0.0095 9 C1 -0.9455 1.0189 -0.2268 C.3 1 UNK -0.0262 10 C2 0.4164 0.9015 0.4744 C.3 1 UNK 0.0029 11 C3 1.0831 -0.4598 0.0756 C.3 1 UNK 0.1528 12 C4 -3.1878 0.3454 -0.6501 C.3 1 UNK 0.1329 13 C5 -1.7746 2.2821 -0.0172 C.3 1 UNK -0.0436 14 C6 -1.2903 -1.4433 -0.2894 C.3 1 UNK -0.0151 15 C7 -3.1617 1.9064 -0.5988 C.3 1 UNK -0.0072 16 C8 0.1234 -1.6679 0.2954 C.3 1 UNK 0.0910 17 C9 2.5356 -0.6085 0.6801 C.3 1 UNK 0.0469 18 C10 1.3170 2.0896 0.0976 C.3 1 UNK -0.0117 19 C11 -2.2622 -0.1481 1.6701 C.3 1 UNK -0.0562 20 C12 2.7202 1.9600 0.6733 C.3 1 UNK 0.1237 21 C13 3.3333 0.6400 0.2766 C.2 1 UNK -0.0198 22 C14 -4.4657 -0.3295 -0.2456 C.2 1 UNK 0.1798 23 C15 -4.2793 2.5857 0.1866 C.3 1 UNK -0.0594 24 C16 2.5729 -0.7096 2.2228 C.3 1 UNK -0.0492 25 C17 3.1939 -1.8765 0.1552 C.2 1 UNK -0.0674 26 C18 4.4801 0.5946 -0.4197 C.2 1 UNK -0.0121 27 C19 -4.7513 -1.6522 -0.9191 C.3 1 UNK 0.0838 28 C20 4.3341 -1.9252 -0.5402 C.2 1 UNK -0.0179 29 C21 5.0646 -0.6872 -0.8647 C.2 1 UNK 0.1788 30 H -2.2553 0.3291 -2.3976 H 1 UNK 0.2108 31 H1 0.8819 -2.1686 2.0402 H 1 UNK 0.2099 32 H2 -0.5919 0.9936 -1.2364 H 1 UNK 0.0311 33 H3 0.2782 0.9231 1.5352 H 1 UNK 0.0336 34 H4 -1.3501 3.1101 -0.5455 H 1 UNK 0.0272 35 H5 -1.8210 2.5843 1.0082 H 1 UNK 0.0272 36 H6 -1.2209 -1.4491 -1.3571 H 1 UNK 0.0297 37 H7 -1.9141 -2.2309 0.0785 H 1 UNK 0.0297 38 H8 -3.3302 2.2675 -1.5918 H 1 UNK 0.0330 39 H9 0.5865 -2.4711 -0.2387 H 1 UNK 0.0626 40 H10 0.8739 2.9888 0.4717 H 1 UNK 0.0300 41 H11 1.4025 2.1086 -0.9688 H 1 UNK 0.0300 42 H12 -2.7041 0.7816 1.9621 H 1 UNK 0.0236 43 H13 -1.3633 -0.3067 2.2284 H 1 UNK 0.0236 44 H14 -2.9483 -0.9458 1.8647 H 1 UNK 0.0236 45 H15 2.6998 1.9739 1.7430 H 1 UNK 0.0699 46 H16 -4.2176 2.2986 1.2155 H 1 UNK 0.0233 47 H17 -5.2269 2.2872 -0.2108 H 1 UNK 0.0233 48 H18 -4.1773 3.6478 0.1059 H 1 UNK 0.0233 49 H19 2.1201 0.1615 2.6484 H 1 UNK 0.0242 50 H20 3.5888 -0.7800 2.5512 H 1 UNK 0.0242 51 H21 2.0356 -1.5802 2.5363 H 1 UNK 0.0242 52 H22 2.7209 -2.7722 0.3525 H 1 UNK 0.0583 53 H23 4.9650 1.4761 -0.6496 H 1 UNK 0.0656 54 H24 -5.3129 -1.4772 -1.8129 H 1 UNK 0.0509 55 H25 -3.8213 -2.1274 -1.1519 H 1 UNK 0.0509 56 H26 4.7056 -2.8361 -0.8521 H 1 UNK 0.0653 @BOND 1 1 27 1 2 2 11 1 3 3 20 1 4 4 12 1 5 5 16 1 6 6 22 2 7 7 29 2 8 8 9 1 9 8 12 1 10 8 14 1 11 8 19 1 12 9 10 1 13 9 13 1 14 10 11 1 15 10 18 1 16 11 16 1 17 11 17 1 18 12 15 1 19 12 22 1 20 13 15 1 21 14 16 1 22 15 23 1 23 17 21 1 24 17 24 1 25 17 25 1 26 18 20 1 27 20 21 1 28 21 26 2 29 22 27 1 30 25 28 2 31 26 29 1 32 28 29 1 33 4 30 1 34 5 31 1 35 9 32 1 36 10 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 24 51 1 55 25 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 @MOLECULE FDBD00462 62 61 0 0 0 SMALL USER_CHARGES @ATOM 1 Gd -1.6530 5.4455 0.0923 Gd 1 UNK 0.0000 2 O 6.1473 4.3298 0.8821 O.3 1 UNK 0.0000 3 O1 3.8791 4.2047 -1.0753 O.co2 1 UNK -0.5000 4 O2 5.6768 -4.2615 -0.6255 O.co2 1 UNK -0.5000 5 O3 2.6289 3.3763 0.5672 O.co2 1 UNK -0.5000 6 O4 5.7871 -2.7825 -2.2851 O.co2 1 UNK -0.5000 7 O5 1.4502 -2.6739 0.3068 O.co2 1 UNK -0.5000 8 O6 3.1628 -2.9023 -1.0925 O.co2 1 UNK -0.5000 9 N 6.4277 0.9195 -0.5477 N.4 1 UNK 1.0000 10 N1 6.9626 -1.5981 0.3613 N.4 1 UNK 1.0000 11 N2 3.7104 0.9047 -0.4768 N.4 1 UNK 1.0000 12 N3 4.2998 -1.3617 1.2591 N.4 1 UNK 1.0000 13 C 5.7612 0.3537 -1.7296 C.3 1 UNK 0.0000 14 C1 7.8407 0.5169 -0.5155 C.3 1 UNK 0.0000 15 C2 8.0173 -0.5904 0.5398 C.3 1 UNK 0.0000 16 C3 4.3373 -0.0977 -1.3516 C.3 1 UNK 0.0000 17 C4 6.5881 -2.1783 1.6584 C.3 1 UNK 0.0000 18 C5 2.6868 0.2801 0.3736 C.3 1 UNK 0.0000 19 C6 5.3988 -1.3879 2.2356 C.3 1 UNK 0.0000 20 C7 3.3475 -0.3061 1.6361 C.3 1 UNK 0.0000 21 C8 6.3100 2.3845 -0.5533 C.3 1 UNK 0.0000 22 C9 6.3877 2.9205 0.8889 C.3 1 UNK 0.0000 23 C10 7.4092 -2.6471 -0.5652 C.3 1 UNK 0.0000 24 C11 3.1092 1.9748 -1.2853 C.3 1 UNK 0.0000 25 C12 3.6345 -2.6740 1.2218 C.3 1 UNK 0.0000 26 C13 5.3306 2.2269 1.7688 C.3 1 UNK 0.0000 27 C14 3.2121 3.2768 -0.5452 C.2 1 UNK 0.0000 28 C15 6.2054 -3.2750 -1.2037 C.2 1 UNK 0.0000 29 C16 2.6832 -2.7563 0.0628 C.2 1 UNK 0.0000 30 H 6.8120 4.7685 0.3284 H 1 UNK 0.0000 31 H1 5.9713 0.5591 0.2903 H 1 UNK 0.0000 32 H2 6.1411 -1.1448 -0.0388 H 1 UNK 0.0000 33 H3 4.4306 1.3059 0.1238 H 1 UNK 0.0000 34 H4 4.6660 -1.1623 0.3282 H 1 UNK 0.0000 35 H5 6.3191 -0.4874 -2.0849 H 1 UNK 0.0000 36 H6 5.7069 1.0969 -2.4975 H 1 UNK 0.0000 37 H7 8.4488 1.3590 -0.2584 H 1 UNK 0.0000 38 H8 8.1371 0.1532 -1.4772 H 1 UNK 0.0000 39 H9 8.9760 -1.0501 0.4196 H 1 UNK 0.0000 40 H10 7.9494 -0.1677 1.5204 H 1 UNK 0.0000 41 H11 3.7523 -0.2082 -2.2407 H 1 UNK 0.0000 42 H12 4.3897 -1.0331 -0.8347 H 1 UNK 0.0000 43 H13 7.4183 -2.1197 2.3309 H 1 UNK 0.0000 44 H14 6.3126 -3.2042 1.5299 H 1 UNK 0.0000 45 H15 2.2020 -0.5034 -0.1705 H 1 UNK 0.0000 46 H16 1.9664 1.0174 0.6605 H 1 UNK 0.0000 47 H17 5.0630 -1.8579 3.1363 H 1 UNK 0.0000 48 H18 5.7087 -0.3858 2.4469 H 1 UNK 0.0000 49 H19 3.8669 0.4704 2.1577 H 1 UNK 0.0000 50 H20 2.5913 -0.7233 2.2678 H 1 UNK 0.0000 51 H21 5.3720 2.6637 -0.9858 H 1 UNK 0.0000 52 H22 7.1107 2.8008 -1.1282 H 1 UNK 0.0000 53 H23 7.3605 2.7189 1.2863 H 1 UNK 0.0000 54 H24 7.9598 -3.3906 -0.0277 H 1 UNK 0.0000 55 H25 8.0392 -2.2219 -1.3183 H 1 UNK 0.0000 56 H26 2.0795 1.7485 -1.4681 H 1 UNK 0.0000 57 H27 3.6276 2.0521 -2.2181 H 1 UNK 0.0000 58 H28 3.0914 -2.8181 2.1324 H 1 UNK 0.0000 59 H29 4.3797 -3.4335 1.1087 H 1 UNK 0.0000 60 H30 4.3548 2.4246 1.3767 H 1 UNK 0.0000 61 H31 5.3962 2.6029 2.7684 H 1 UNK 0.0000 62 H32 5.5064 1.1715 1.7725 H 1 UNK 0.0000 @BOND 1 22 2 1 2 27 3 ar 3 28 4 ar 4 27 5 ar 5 28 6 ar 6 29 7 ar 7 29 8 ar 8 13 9 1 9 14 9 1 10 9 21 1 11 10 15 1 12 17 10 1 13 10 23 1 14 11 16 1 15 18 11 1 16 11 24 1 17 12 19 1 18 12 20 1 19 25 12 1 20 16 13 1 21 15 14 1 22 19 17 1 23 20 18 1 24 21 22 1 25 22 26 1 26 23 28 1 27 24 27 1 28 25 29 1 29 2 30 1 30 9 31 1 31 10 32 1 32 11 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 18 45 1 45 18 46 1 46 19 47 1 47 19 48 1 48 20 49 1 49 20 50 1 50 21 51 1 51 21 52 1 52 22 53 1 53 23 54 1 54 23 55 1 55 24 56 1 56 24 57 1 57 25 58 1 58 25 59 1 59 26 60 1 60 26 61 1 61 26 62 1 @MOLECULE FDBD00463 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5394 -1.7102 2.6460 O.3 1 UNK -0.3819 2 O1 -3.2137 2.6856 -1.7309 O.3 1 UNK -0.5060 3 O2 -1.3958 3.5342 1.0335 O.2 1 UNK -0.2703 4 N -0.6017 -2.8328 -0.3105 N.4 1 UNK 0.2310 5 N1 0.0530 2.7983 -0.5845 N.am 1 UNK -0.3252 6 C 0.7643 -3.3273 -0.4839 C.3 1 UNK -0.0251 7 C1 1.7902 -2.3015 0.0332 C.3 1 UNK -0.0060 8 C2 -0.8632 -2.5238 1.0864 C.3 1 UNK -0.0026 9 C3 1.8240 -0.9732 -0.7378 C.3 1 UNK -0.0226 10 C4 -2.2944 -2.0042 1.2714 C.3 1 UNK 0.1197 11 C5 1.0137 -3.6332 -1.9611 C.3 1 UNK -0.0216 12 C6 -2.5348 -0.7448 0.4682 C.ar 1 UNK -0.0131 13 C7 2.8815 -0.0133 -0.2537 C.ar 1 UNK -0.0472 14 C8 -1.7298 0.3601 0.6852 C.ar 1 UNK -0.0403 15 C9 -3.5559 -0.7248 -0.4659 C.ar 1 UNK -0.0524 16 C10 2.5702 0.8948 0.7471 C.ar 1 UNK -0.0586 17 C11 4.1477 -0.0540 -0.8176 C.ar 1 UNK -0.0586 18 C12 -1.9531 1.5212 -0.0549 C.ar 1 UNK 0.0781 19 C13 -3.7790 0.4364 -1.2061 C.ar 1 UNK -0.0191 20 C14 -2.9775 1.5593 -1.0006 C.ar 1 UNK 0.1290 21 C15 3.5481 1.7832 1.1945 C.ar 1 UNK -0.0615 22 C16 5.1257 0.8342 -0.3700 C.ar 1 UNK -0.0615 23 C17 4.8258 1.7528 0.6360 C.ar 1 UNK -0.0617 24 C18 -1.1059 2.6829 0.1761 C.2 1 UNK 0.2451 25 H -2.3903 -2.5070 3.1786 H 1 UNK 0.2105 26 H1 -2.6828 3.4469 -1.6028 H 1 UNK 0.2922 27 H2 -1.2587 -3.5472 -0.6241 H 1 UNK 0.2017 28 H3 -0.7147 -1.9818 -0.8613 H 1 UNK 0.2017 29 H4 0.6509 3.5699 -0.4567 H 1 UNK 0.1453 30 H5 0.2753 2.1083 -1.2506 H 1 UNK 0.1453 31 H6 0.8809 -4.2245 0.0873 H 1 UNK 0.0848 32 H7 2.7622 -2.7449 -0.0264 H 1 UNK 0.0323 33 H8 1.4945 -2.0601 1.0328 H 1 UNK 0.0323 34 H9 -0.1731 -1.7750 1.4150 H 1 UNK 0.0843 35 H10 -0.7460 -3.4176 1.6628 H 1 UNK 0.0843 36 H11 0.8690 -0.5011 -0.6378 H 1 UNK 0.0315 37 H12 2.0605 -1.2096 -1.7542 H 1 UNK 0.0315 38 H13 -2.9559 -2.7724 0.9290 H 1 UNK 0.0698 39 H14 0.8979 -2.7378 -2.5353 H 1 UNK 0.0284 40 H15 0.3102 -4.3660 -2.2973 H 1 UNK 0.0284 41 H16 2.0076 -4.0099 -2.0845 H 1 UNK 0.0284 42 H17 -0.9733 0.3253 1.3863 H 1 UNK 0.0630 43 H18 -4.1453 -1.5591 -0.6131 H 1 UNK 0.0622 44 H19 1.6234 0.9131 1.1572 H 1 UNK 0.0620 45 H20 4.3645 -0.7353 -1.5618 H 1 UNK 0.0620 46 H21 -4.5371 0.4646 -1.9058 H 1 UNK 0.0654 47 H22 3.3262 2.4629 1.9387 H 1 UNK 0.0618 48 H23 6.0711 0.8117 -0.7831 H 1 UNK 0.0618 49 H24 5.5494 2.4100 0.9671 H 1 UNK 0.0618 @BOND 1 1 10 1 2 2 20 1 3 3 24 2 4 4 6 1 5 4 8 1 6 5 24 am 7 6 7 1 8 6 11 1 9 7 9 1 10 8 10 1 11 9 13 1 12 10 12 1 13 12 14 ar 14 12 15 ar 15 13 16 ar 16 13 17 ar 17 14 18 ar 18 15 19 ar 19 16 21 ar 20 17 22 ar 21 18 20 ar 22 18 24 1 23 19 20 ar 24 21 23 ar 25 22 23 ar 26 1 25 1 27 2 26 1 28 4 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 11 39 1 41 11 40 1 42 11 41 1 43 14 42 1 44 15 43 1 45 16 44 1 46 17 45 1 47 19 46 1 48 21 47 1 49 22 48 1 50 23 49 1 @MOLECULE FDBD00464 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.3530 2.5036 -0.5941 S.2 1 UNK -0.0181 2 O -1.4203 -1.9967 -1.3211 O.2 1 UNK -0.2743 3 O1 0.1919 0.5733 2.2736 O.2 1 UNK -0.2743 4 N -2.1746 0.1410 -0.9696 N.am 1 UNK -0.2667 5 N1 -1.3693 1.4243 0.8243 N.am 1 UNK -0.2667 6 C -0.1228 -0.5850 0.1653 C.3 1 UNK 0.1255 7 C1 1.0133 -0.0517 -0.7257 C.3 1 UNK -0.0215 8 C2 2.2731 0.3143 0.0806 C.3 1 UNK -0.0493 9 C3 0.3444 -1.8659 0.8718 C.3 1 UNK -0.0332 10 C4 -1.2962 -0.9104 -0.7560 C.2 1 UNK 0.2338 11 C5 -0.4159 0.4929 1.2064 C.2 1 UNK 0.2338 12 C6 1.3674 -1.0938 -1.7898 C.3 1 UNK -0.0610 13 C7 3.3939 0.9088 -0.7756 C.3 1 UNK -0.0556 14 C8 -0.7798 -2.4825 1.6731 C.3 1 UNK -0.0639 15 C9 -2.2374 1.3096 -0.2407 C.2 1 UNK 0.1429 16 C10 4.5852 1.3184 0.0775 C.3 1 UNK -0.0653 17 H -2.8139 0.0439 -1.7120 H 1 UNK 0.1565 18 H1 -1.4323 2.2450 1.3644 H 1 UNK 0.1565 19 H2 0.6595 0.8457 -1.1888 H 1 UNK 0.0313 20 H3 2.6418 -0.5718 0.5537 H 1 UNK 0.0268 21 H4 1.9870 1.0633 0.7892 H 1 UNK 0.0268 22 H5 1.1536 -1.6274 1.5300 H 1 UNK 0.0277 23 H6 0.6602 -2.5691 0.1298 H 1 UNK 0.0277 24 H7 1.7193 -1.9848 -1.3132 H 1 UNK 0.0233 25 H8 2.1325 -0.7052 -2.4289 H 1 UNK 0.0233 26 H9 0.4979 -1.3198 -2.3710 H 1 UNK 0.0233 27 H10 3.0205 1.7702 -1.2889 H 1 UNK 0.0263 28 H11 3.7180 0.1635 -1.4715 H 1 UNK 0.0263 29 H12 -1.1067 -1.7900 2.4204 H 1 UNK 0.0230 30 H13 -0.4324 -3.3781 2.1444 H 1 UNK 0.0230 31 H14 -1.5959 -2.7158 1.0216 H 1 UNK 0.0230 32 H15 4.2803 2.0647 0.7811 H 1 UNK 0.0230 33 H16 5.3549 1.7144 -0.5514 H 1 UNK 0.0230 34 H17 4.9582 0.4641 0.6029 H 1 UNK 0.0230 @BOND 1 1 15 2 2 2 10 2 3 3 11 2 4 4 10 am 5 4 15 1 6 5 11 am 7 5 15 1 8 6 7 1 9 6 9 1 10 6 10 1 11 6 11 1 12 7 8 1 13 7 12 1 14 8 13 1 15 9 14 1 16 13 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE FDBD00465 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0283 -0.4458 -0.0086 O.3 1 UNK -0.4874 2 O1 5.4979 0.2353 0.0174 O.3 1 UNK -0.5068 3 C -2.2078 0.3639 -0.0360 C.ar 1 UNK -0.0104 4 C1 -0.7635 0.7332 -0.0842 C.3 1 UNK 0.1146 5 C2 1.3880 -0.2768 -0.0024 C.ar 1 UNK 0.1212 6 C3 -2.9004 0.1018 -1.2181 C.ar 1 UNK -0.0554 7 C4 -2.8659 0.2800 1.1911 C.ar 1 UNK -0.0554 8 C5 1.9222 1.0052 -0.0683 C.ar 1 UNK -0.0165 9 C6 2.2199 -1.3886 0.0698 C.ar 1 UNK -0.0165 10 C7 -4.2510 -0.2439 -1.1732 C.ar 1 UNK -0.0614 11 C8 -4.2164 -0.0658 1.2358 C.ar 1 UNK -0.0614 12 C9 -4.9090 -0.3277 0.0536 C.ar 1 UNK -0.0617 13 C10 3.3064 1.1777 -0.0624 C.ar 1 UNK -0.0167 14 C11 3.6041 -1.2159 0.0758 C.ar 1 UNK -0.0167 15 C12 4.1472 0.0674 0.0098 C.ar 1 UNK 0.1171 16 H 5.8631 1.0970 -0.0269 H 1 UNK 0.2921 17 H1 -0.5561 1.2443 -1.0011 H 1 UNK 0.0748 18 H2 -0.5306 1.3736 0.7407 H 1 UNK 0.0748 19 H3 -2.4135 0.1637 -2.1259 H 1 UNK 0.0621 20 H4 -2.3536 0.4738 2.0658 H 1 UNK 0.0621 21 H5 1.2977 1.8251 -0.1213 H 1 UNK 0.0655 22 H6 1.8153 -2.3367 0.1187 H 1 UNK 0.0655 23 H7 -4.7634 -0.4377 -2.0478 H 1 UNK 0.0618 24 H8 -4.7033 -0.1279 2.1436 H 1 UNK 0.0618 25 H9 -5.9083 -0.5835 0.0868 H 1 UNK 0.0618 26 H10 3.7083 2.1270 -0.1115 H 1 UNK 0.0655 27 H11 4.2264 -2.0375 0.1291 H 1 UNK 0.0655 @BOND 1 1 4 1 2 1 5 1 3 2 15 1 4 3 4 1 5 3 6 ar 6 3 7 ar 7 5 8 ar 8 5 9 ar 9 6 10 ar 10 7 11 ar 11 8 13 ar 12 9 14 ar 13 10 12 ar 14 11 12 ar 15 13 15 ar 16 14 15 ar 17 2 16 1 18 4 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBD00466 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.9801 -2.1926 -0.1496 F 1 UNK -0.2035 2 O 3.4284 -1.1106 0.7095 O.3 1 UNK -0.4436 3 O1 -6.9538 0.7586 -0.5818 O.3 1 UNK -0.3767 4 O2 1.7217 -2.5697 0.3904 O.2 1 UNK -0.2259 5 O3 6.7270 1.8462 -0.0687 O.2 1 UNK -0.2761 6 N 1.3544 -0.2369 0.5377 N.am 1 UNK -0.2336 7 N1 -4.2275 0.3045 -0.0721 N.pl3 1 UNK -0.3233 8 N2 5.4810 0.0688 -0.9089 N.am 1 UNK -0.3120 9 C 3.6012 0.3109 0.6236 C.3 1 UNK 0.1361 10 C1 2.2144 0.8719 0.8538 C.3 1 UNK 0.0616 11 C2 -4.8387 -0.1700 -1.3213 C.3 1 UNK 0.0358 12 C3 -4.9297 1.4120 0.5854 C.3 1 UNK 0.0358 13 C4 -0.0548 -0.1010 0.3834 C.ar 1 UNK 0.0424 14 C5 4.1678 0.6554 -0.7469 C.3 1 UNK 0.0503 15 C6 -2.8437 0.1682 0.0792 C.ar 1 UNK 0.0656 16 C7 -6.3282 -0.4125 -1.1060 C.3 1 UNK 0.0634 17 C8 -6.4147 1.0855 0.6985 C.3 1 UNK 0.0634 18 C9 2.0989 -1.4136 0.5191 C.2 1 UNK 0.4077 19 C10 -0.8474 -1.2319 0.1876 C.ar 1 UNK -0.0031 20 C11 -0.6424 1.1632 0.4285 C.ar 1 UNK -0.0382 21 C12 -2.2277 -1.0988 0.0372 C.ar 1 UNK 0.1461 22 C13 -2.0228 1.2964 0.2778 C.ar 1 UNK -0.0361 23 C14 6.6481 0.7203 -0.5533 C.2 1 UNK 0.2100 24 C15 7.8687 -0.1241 -0.8032 C.3 1 UNK 0.0121 25 H 5.5466 -0.8365 -1.2901 H 1 UNK 0.1488 26 H1 4.2885 0.7184 1.3353 H 1 UNK 0.0766 27 H2 2.0882 1.1774 1.8715 H 1 UNK 0.0507 28 H3 2.0108 1.7419 0.2651 H 1 UNK 0.0507 29 H4 -4.3696 -1.0835 -1.6220 H 1 UNK 0.0486 30 H5 -4.7070 0.5698 -2.0830 H 1 UNK 0.0486 31 H6 -4.8049 2.3045 0.0085 H 1 UNK 0.0486 32 H7 -4.5236 1.5568 1.5647 H 1 UNK 0.0486 33 H8 3.5152 0.2748 -1.5046 H 1 UNK 0.0499 34 H9 4.2483 1.7189 -0.8332 H 1 UNK 0.0499 35 H10 -6.7826 -0.6662 -2.0409 H 1 UNK 0.0575 36 H11 -6.4514 -1.2134 -0.4072 H 1 UNK 0.0575 37 H12 -6.5428 0.2524 1.3576 H 1 UNK 0.0575 38 H13 -6.9290 1.9419 1.0820 H 1 UNK 0.0575 39 H14 -0.4125 -2.1672 0.1540 H 1 UNK 0.0665 40 H15 -0.0560 2.0000 0.5733 H 1 UNK 0.0637 41 H16 -2.4494 2.2355 0.3123 H 1 UNK 0.0637 42 H17 8.7438 0.4196 -0.5141 H 1 UNK 0.0322 43 H18 7.9273 -0.3672 -1.8436 H 1 UNK 0.0322 44 H19 7.8027 -1.0249 -0.2296 H 1 UNK 0.0322 @BOND 1 1 21 1 2 2 9 1 3 2 18 1 4 3 16 1 5 3 17 1 6 4 18 2 7 5 23 2 8 6 10 1 9 6 13 1 10 6 18 am 11 7 11 1 12 7 12 1 13 7 15 1 14 8 14 1 15 8 23 am 16 9 10 1 17 9 14 1 18 11 16 1 19 12 17 1 20 13 19 ar 21 13 20 ar 22 15 21 ar 23 15 22 ar 24 19 21 ar 25 20 22 ar 26 23 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE FDBD00467 269 281 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0244 -10.8070 -1.4715 C.3 1 UNK 0.0369 2 O -1.9631 -11.1471 -0.4464 O.3 1 UNK -0.3770 3 C1 -3.0884 -10.2631 -0.4958 C.3 1 UNK 0.0911 4 C2 -2.6694 -8.8237 -0.1341 C.3 1 UNK 0.0272 5 C3 -3.9299 -7.9388 -0.0945 C.3 1 UNK 0.1626 6 O1 -4.8463 -8.4292 0.8942 O.3 1 UNK -0.3456 7 C4 -5.3234 -9.7320 0.5342 C.3 1 UNK 0.0871 8 C5 -6.3748 -10.1851 1.5643 C.3 1 UNK -0.0361 9 C6 -4.1582 -10.7430 0.5044 C.3 1 UNK 0.1073 10 O2 -4.6419 -12.0269 0.0994 O.3 1 UNK -0.3867 11 O3 -3.5683 -6.5812 0.1849 O.3 1 UNK -0.3429 12 C7 -4.7312 -5.7402 0.1931 C.3 1 UNK 0.1137 13 C8 -5.3069 -5.4745 -1.2179 C.3 1 UNK 0.0875 14 C9 -5.6782 -6.7825 -1.9420 C.3 1 UNK -0.0361 15 O4 -6.5035 -4.6962 -1.0994 O.3 1 UNK -0.3456 16 C10 -6.2343 -3.3947 -0.5621 C.3 1 UNK 0.1628 17 C11 -5.6461 -3.5079 0.8607 C.3 1 UNK 0.0273 18 C12 -4.3770 -4.3836 0.8330 C.3 1 UNK 0.0915 19 O5 -3.3408 -3.7449 0.0767 O.3 1 UNK -0.3770 20 C13 -2.9333 -2.5345 0.7227 C.3 1 UNK 0.0369 21 O6 -7.4956 -2.7210 -0.5014 O.3 1 UNK -0.3432 22 C14 -7.3427 -1.3376 -0.1566 C.3 1 UNK 0.0884 23 C15 -8.7495 -0.7491 0.0717 C.3 1 UNK 0.0048 24 C16 -9.5927 -1.6956 0.9480 C.3 1 UNK -0.0563 25 C17 -8.7152 0.5890 0.7494 C.2 1 UNK -0.0784 26 C18 -9.2297 1.6616 0.1441 C.2 1 UNK -0.0652 27 C19 -9.3997 2.9411 0.8468 C.2 1 UNK -0.0578 28 C20 -9.8790 4.0328 0.2449 C.2 1 UNK -0.0094 29 C21 -10.2282 4.0964 -1.2115 C.3 1 UNK 0.0724 30 O7 -10.5444 5.4829 -1.3775 O.3 1 UNK -0.3661 31 C22 -11.0561 5.9514 -0.1228 C.3 1 UNK 0.1222 32 C23 -11.1212 7.4890 -0.0576 C.3 1 UNK 0.1052 33 O8 -11.9227 7.9613 -1.1450 O.3 1 UNK -0.3848 34 C24 -9.7271 8.0525 -0.1018 C.2 1 UNK -0.0450 35 C25 -9.5210 9.3412 -0.8452 C.3 1 UNK -0.0413 36 C26 -8.7087 7.4349 0.5012 C.2 1 UNK -0.0658 37 C27 -8.8757 6.1513 1.2688 C.3 1 UNK 0.1099 38 C28 -7.6049 5.3514 1.2552 C.2 1 UNK 0.3175 39 O9 -7.1551 4.8788 2.2874 O.2 1 UNK -0.2501 40 O10 -7.0256 5.2197 0.0562 O.3 1 UNK -0.4606 41 C29 -5.8206 4.4473 0.1209 C.3 1 UNK 0.1103 42 C30 -6.1307 2.9415 0.2284 C.3 1 UNK 0.0113 43 C31 -4.8110 2.1419 0.1922 C.3 1 UNK 0.0687 44 C32 -5.1347 0.6345 0.1961 C.3 1 UNK -0.0078 45 C33 -5.6979 0.2546 -1.1449 C.2 1 UNK -0.0801 46 C34 -6.6935 -0.6156 -1.3067 C.2 1 UNK -0.0475 47 C35 -7.2229 -0.9202 -2.6797 C.3 1 UNK -0.0413 48 O11 -4.0323 2.4528 -0.9778 O.3 1 UNK -0.3448 49 C36 -3.6975 3.8489 -1.0481 C.3 1 UNK 0.1741 50 C37 -2.8712 4.0725 -2.3351 C.3 1 UNK 0.0019 51 C38 -1.6588 4.9850 -2.0646 C.3 1 UNK -0.0432 52 C39 -0.7871 4.4252 -0.9202 C.3 1 UNK -0.0170 53 C40 -0.0420 5.6154 -0.2828 C.3 1 UNK -0.0601 54 C41 -1.6625 3.6801 0.1178 C.3 1 UNK 0.0668 55 O12 -2.9751 4.2507 0.1289 O.3 1 UNK -0.3447 56 C42 -1.0415 3.6750 1.5298 C.3 1 UNK -0.0200 57 C43 -1.9862 2.9492 2.5058 C.3 1 UNK -0.0603 58 C44 0.3123 2.9412 1.5001 C.3 1 UNK -0.0603 59 C45 -4.9858 4.6866 -1.1482 C.3 1 UNK 0.0387 60 C46 -10.1499 5.3241 0.9571 C.3 1 UNK 0.1344 61 O13 -10.8921 5.0939 2.1573 O.3 1 UNK -0.3804 62 C47 28.5978 2.4122 0.2159 C.3 1 UNK -0.0650 63 C48 27.6043 1.7952 1.2184 C.3 1 UNK -0.0510 64 C49 26.3805 2.7165 1.3933 C.3 1 UNK -0.0174 65 C50 25.7516 2.4492 2.7736 C.3 1 UNK -0.0601 66 C51 25.3221 2.4578 0.3003 C.3 1 UNK 0.0671 67 O14 24.1922 3.3171 0.5075 O.3 1 UNK -0.3447 68 C52 23.0903 2.9312 -0.3297 C.3 1 UNK 0.1741 69 C53 23.5051 2.8598 -1.8172 C.3 1 UNK 0.0019 70 C54 24.9199 3.4369 -2.0155 C.3 1 UNK -0.0432 71 C55 25.9166 2.6873 -1.1074 C.3 1 UNK -0.0170 72 C56 26.2776 1.3272 -1.7331 C.3 1 UNK -0.0601 73 C57 21.9952 4.0147 -0.2014 C.3 1 UNK 0.0387 74 C58 20.8718 3.5518 0.7454 C.3 1 UNK 0.1103 75 C59 20.2783 2.2182 0.2429 C.3 1 UNK 0.0113 76 C60 21.3393 1.3642 -0.4761 C.3 1 UNK 0.0687 77 C61 20.9492 -0.1195 -0.3668 C.3 1 UNK -0.0078 78 C62 20.2258 -0.4607 -1.6359 C.2 1 UNK -0.0801 79 C63 19.1168 -1.1948 -1.7786 C.2 1 UNK -0.0475 80 C64 18.5747 -1.3687 -3.1674 C.3 1 UNK -0.0413 81 C65 18.3215 -1.8871 -0.6995 C.3 1 UNK 0.0884 82 O15 18.2282 -3.2865 -0.9930 O.3 1 UNK -0.3432 83 C66 17.1513 -3.8853 -0.2627 C.3 1 UNK 0.1628 84 C67 17.0684 -5.3712 -0.6614 C.3 1 UNK 0.0273 85 C68 15.8800 -6.0308 0.0652 C.3 1 UNK 0.0915 86 O16 15.7104 -7.3817 -0.3781 O.3 1 UNK -0.3770 87 C69 16.8341 -8.1747 0.0176 C.3 1 UNK 0.0369 88 C70 14.5946 -5.2354 -0.2323 C.3 1 UNK 0.1137 89 O17 13.5203 -5.8531 0.4920 O.3 1 UNK -0.3429 90 C71 12.2496 -5.3461 0.0699 C.3 1 UNK 0.1626 91 C72 11.1327 -6.0689 0.8477 C.3 1 UNK 0.0272 92 C73 9.7650 -5.5061 0.4107 C.3 1 UNK 0.0911 93 O18 8.6997 -6.2468 1.0166 O.3 1 UNK -0.3770 94 C74 8.7132 -6.0602 2.4356 C.3 1 UNK 0.0369 95 C75 9.6408 -5.6057 -1.1220 C.3 1 UNK 0.1073 96 O19 8.4360 -4.9582 -1.5403 O.3 1 UNK -0.3867 97 C76 10.8569 -4.9234 -1.7818 C.3 1 UNK 0.0871 98 C77 10.7549 -5.0562 -3.3127 C.3 1 UNK -0.0361 99 O20 12.0727 -5.5405 -1.3400 O.3 1 UNK -0.3456 100 C78 14.8277 -3.7582 0.1642 C.3 1 UNK 0.0875 101 C79 13.5916 -2.8920 -0.1436 C.3 1 UNK -0.0361 102 O21 15.9226 -3.2203 -0.5888 O.3 1 UNK -0.3456 103 C80 18.6374 -1.6406 0.7930 C.3 1 UNK 0.0048 104 C81 19.9959 -2.2052 1.2505 C.3 1 UNK -0.0563 105 C82 18.2894 -0.2787 1.3266 C.2 1 UNK -0.0784 106 C83 17.6707 0.6441 0.5859 C.2 1 UNK -0.0652 107 C84 17.2428 1.9289 1.1596 C.2 1 UNK -0.0578 108 C85 17.0331 3.0281 0.4306 C.2 1 UNK -0.0094 109 C86 17.2359 3.1008 -1.0535 C.3 1 UNK 0.0724 110 O22 17.0188 4.4935 -1.3092 O.3 1 UNK -0.3661 111 C87 16.0929 4.9545 -0.3175 C.3 1 UNK 0.1222 112 C88 15.9456 6.4870 -0.2760 C.3 1 UNK 0.1052 113 O23 15.6741 6.9636 -1.5980 O.3 1 UNK -0.3848 114 C89 17.1694 7.1371 0.3077 C.2 1 UNK -0.0450 115 C90 17.4855 8.5333 -0.1463 C.3 1 UNK -0.0413 116 C91 17.9492 6.5204 1.1992 C.2 1 UNK -0.0658 117 C92 17.7014 5.1266 1.7115 C.3 1 UNK 0.1099 118 C93 18.9906 4.3580 1.7871 C.2 1 UNK 0.3175 119 O24 19.2343 3.6397 2.7446 O.2 1 UNK -0.2501 120 O25 19.8119 4.5156 0.7430 O.3 1 UNK -0.4606 121 C94 16.5667 4.3322 1.0106 C.3 1 UNK 0.1344 122 O26 15.4643 4.1437 1.9013 O.3 1 UNK -0.3804 123 O27 22.6248 1.6364 0.0918 O.3 1 UNK -0.3448 124 H -0.1886 -11.4734 -1.4251 H 1 UNK 0.0524 125 H1 -0.6875 -9.8017 -1.3273 H 1 UNK 0.0524 126 H2 -1.4953 -10.8915 -2.4286 H 1 UNK 0.0524 127 H3 -3.4823 -10.2681 -1.4907 H 1 UNK 0.0624 128 H4 -1.9900 -8.4502 -0.8715 H 1 UNK 0.0340 129 H5 -2.1859 -8.8132 0.8204 H 1 UNK 0.0340 130 H6 -4.4104 -7.9739 -1.0499 H 1 UNK 0.0910 131 H7 -5.7621 -9.6881 -0.4407 H 1 UNK 0.0621 132 H8 -5.9279 -10.2262 2.5356 H 1 UNK 0.0255 133 H9 -6.7398 -11.1551 1.2983 H 1 UNK 0.0255 134 H10 -7.1872 -9.4888 1.5746 H 1 UNK 0.0255 135 H11 -3.7305 -10.8171 1.4824 H 1 UNK 0.0645 136 H12 -5.0299 -11.9613 -0.7872 H 1 UNK 0.2100 137 H13 -5.4780 -6.2612 0.7551 H 1 UNK 0.0649 138 H14 -4.5531 -4.9634 -1.7796 H 1 UNK 0.0621 139 H15 -6.4320 -7.2975 -1.3840 H 1 UNK 0.0255 140 H16 -4.8102 -7.4026 -2.0257 H 1 UNK 0.0255 141 H17 -6.0502 -6.5559 -2.9193 H 1 UNK 0.0255 142 H18 -5.5263 -2.8694 -1.1685 H 1 UNK 0.0911 143 H19 -6.3706 -3.9529 1.5103 H 1 UNK 0.0340 144 H20 -5.3937 -2.5312 1.2175 H 1 UNK 0.0340 145 H21 -4.0210 -4.5275 1.8317 H 1 UNK 0.0624 146 H22 -2.1602 -2.0671 0.1494 H 1 UNK 0.0524 147 H23 -2.5650 -2.7593 1.7018 H 1 UNK 0.0524 148 H24 -3.7701 -1.8722 0.7998 H 1 UNK 0.0524 149 H25 -6.7403 -1.2316 0.7213 H 1 UNK 0.0650 150 H26 -9.1819 -0.6332 -0.9002 H 1 UNK 0.0369 151 H27 -9.1363 -1.7913 1.9110 H 1 UNK 0.0236 152 H28 -9.6485 -2.6575 0.4826 H 1 UNK 0.0236 153 H29 -10.5788 -1.2952 1.0588 H 1 UNK 0.0236 154 H30 -8.2925 0.6804 1.6864 H 1 UNK 0.0576 155 H31 -9.5161 1.5904 -0.8448 H 1 UNK 0.0615 156 H32 -9.1387 2.9982 1.8436 H 1 UNK 0.0619 157 H33 -11.0696 3.4753 -1.4377 H 1 UNK 0.0608 158 H34 -9.4502 3.7492 -1.8588 H 1 UNK 0.0608 159 H35 -12.0726 5.6528 0.0270 H 1 UNK 0.0658 160 H36 -11.5713 7.8122 0.8578 H 1 UNK 0.0667 161 H37 -11.5286 7.6769 -1.9845 H 1 UNK 0.2103 162 H38 -10.4537 9.6708 -1.2530 H 1 UNK 0.0275 163 H39 -8.8195 9.1872 -1.6383 H 1 UNK 0.0275 164 H40 -9.1429 10.0837 -0.1739 H 1 UNK 0.0275 165 H41 -7.7682 7.8550 0.4384 H 1 UNK 0.0581 166 H42 -9.0658 6.4501 2.2785 H 1 UNK 0.0489 167 H43 -5.2781 4.7540 0.9907 H 1 UNK 0.0736 168 H44 -6.7501 2.6452 -0.5922 H 1 UNK 0.0326 169 H45 -6.6412 2.7467 1.1484 H 1 UNK 0.0326 170 H46 -4.2367 2.4090 1.0546 H 1 UNK 0.0601 171 H47 -5.8531 0.4233 0.9604 H 1 UNK 0.0332 172 H48 -4.2445 0.0728 0.3880 H 1 UNK 0.0332 173 H49 -5.2909 0.6920 -1.9864 H 1 UNK 0.0573 174 H50 -8.0142 -1.6367 -2.6060 H 1 UNK 0.0275 175 H51 -6.4359 -1.3190 -3.2850 H 1 UNK 0.0275 176 H52 -7.5956 -0.0218 -3.1257 H 1 UNK 0.0275 177 H53 -3.4942 4.5294 -3.0754 H 1 UNK 0.0317 178 H54 -2.5131 3.1243 -2.6781 H 1 UNK 0.0317 179 H55 -2.0082 5.9593 -1.7934 H 1 UNK 0.0270 180 H56 -1.0642 5.0328 -2.9529 H 1 UNK 0.0270 181 H57 -0.0817 3.7125 -1.2934 H 1 UNK 0.0323 182 H58 -0.7529 6.3239 0.0881 H 1 UNK 0.0233 183 H59 0.5776 6.0838 -1.0188 H 1 UNK 0.0233 184 H60 0.5663 5.2644 0.5245 H 1 UNK 0.0233 185 H61 -1.7219 2.6536 -0.1785 H 1 UNK 0.0602 186 H62 -0.8950 4.6849 1.8516 H 1 UNK 0.0320 187 H63 -2.1294 1.9402 2.1797 H 1 UNK 0.0233 188 H64 -2.9297 3.4534 2.5303 H 1 UNK 0.0233 189 H65 -1.5559 2.9497 3.4855 H 1 UNK 0.0233 190 H66 0.1638 1.9317 1.1781 H 1 UNK 0.0233 191 H67 0.7408 2.9435 2.4805 H 1 UNK 0.0233 192 H68 0.9728 3.4386 0.8210 H 1 UNK 0.0233 193 H69 -4.7369 5.7243 -1.2266 H 1 UNK 0.0353 194 H70 -5.5441 4.4000 -2.0148 H 1 UNK 0.0353 195 H71 -11.6864 4.5763 1.9520 H 1 UNK 0.2108 196 H72 29.4412 1.7632 0.1042 H 1 UNK 0.0230 197 H73 28.9257 3.3640 0.5786 H 1 UNK 0.0230 198 H74 28.1167 2.5380 -0.7315 H 1 UNK 0.0230 199 H75 28.0892 1.6689 2.1638 H 1 UNK 0.0266 200 H76 27.2765 0.8474 0.8455 H 1 UNK 0.0266 201 H77 26.7057 3.7327 1.3126 H 1 UNK 0.0323 202 H78 25.4350 1.4286 2.8297 H 1 UNK 0.0233 203 H79 24.9078 3.0925 2.9117 H 1 UNK 0.0233 204 H80 26.4751 2.6408 3.5383 H 1 UNK 0.0233 205 H81 25.0067 1.4374 0.3654 H 1 UNK 0.0602 206 H82 22.8101 3.4241 -2.4033 H 1 UNK 0.0317 207 H83 23.5047 1.8353 -2.1260 H 1 UNK 0.0317 208 H84 24.9193 4.4764 -1.7617 H 1 UNK 0.0270 209 H85 25.2121 3.3180 -3.0379 H 1 UNK 0.0270 210 H86 26.7959 3.2899 -1.0147 H 1 UNK 0.0323 211 H87 25.3942 0.7301 -1.8228 H 1 UNK 0.0233 212 H88 26.9862 0.8242 -1.1088 H 1 UNK 0.0233 213 H89 26.7032 1.4823 -2.7025 H 1 UNK 0.0233 214 H90 21.5803 4.2096 -1.1682 H 1 UNK 0.0353 215 H91 22.4377 4.9018 0.2013 H 1 UNK 0.0353 216 H92 21.2833 3.4378 1.7265 H 1 UNK 0.0736 217 H93 19.4802 2.4275 -0.4384 H 1 UNK 0.0326 218 H94 19.9221 1.6689 1.0893 H 1 UNK 0.0326 219 H95 21.3889 1.6091 -1.5165 H 1 UNK 0.0601 220 H96 20.3092 -0.2729 0.4769 H 1 UNK 0.0332 221 H97 21.8114 -0.7389 -0.2327 H 1 UNK 0.0332 222 H98 20.6337 -0.0828 -2.5053 H 1 UNK 0.0573 223 H99 19.1991 -0.8466 -3.8620 H 1 UNK 0.0275 224 H100 17.5812 -0.9742 -3.2145 H 1 UNK 0.0275 225 H101 18.5573 -2.4093 -3.4158 H 1 UNK 0.0275 226 H102 17.3808 -1.3814 -0.7640 H 1 UNK 0.0650 227 H103 17.3188 -3.7977 0.7905 H 1 UNK 0.0911 228 H104 17.9756 -5.8663 -0.3843 H 1 UNK 0.0340 229 H105 16.9288 -5.4501 -1.7193 H 1 UNK 0.0340 230 H106 16.0762 -6.0317 1.1171 H 1 UNK 0.0624 231 H107 16.6965 -9.1811 -0.3187 H 1 UNK 0.0524 232 H108 16.9206 -8.1637 1.0840 H 1 UNK 0.0524 233 H109 17.7253 -7.7722 -0.4167 H 1 UNK 0.0524 234 H110 14.3371 -5.2443 -1.2708 H 1 UNK 0.0649 235 H111 12.2064 -4.2960 0.2709 H 1 UNK 0.0910 236 H112 11.2666 -5.9095 1.8973 H 1 UNK 0.0340 237 H113 11.1722 -7.1182 0.6419 H 1 UNK 0.0340 238 H114 9.6977 -4.4845 0.7216 H 1 UNK 0.0624 239 H115 7.9135 -6.6180 2.8763 H 1 UNK 0.0524 240 H116 8.5894 -5.0213 2.6599 H 1 UNK 0.0524 241 H117 9.6468 -6.4018 2.8314 H 1 UNK 0.0524 242 H118 9.6123 -6.6341 -1.4162 H 1 UNK 0.0645 243 H119 8.4608 -4.0258 -1.2741 H 1 UNK 0.2100 244 H120 10.8636 -3.8902 -1.5037 H 1 UNK 0.0621 245 H121 10.7488 -6.0919 -3.5812 H 1 UNK 0.0255 246 H122 11.5941 -4.5743 -3.7692 H 1 UNK 0.0255 247 H123 9.8509 -4.5946 -3.6513 H 1 UNK 0.0255 248 H124 15.0304 -3.7397 1.2147 H 1 UNK 0.0621 249 H125 13.3935 -2.9140 -1.1949 H 1 UNK 0.0255 250 H126 13.7771 -1.8839 0.1634 H 1 UNK 0.0255 251 H127 12.7456 -3.2764 0.3869 H 1 UNK 0.0255 252 H128 17.9195 -2.2521 1.2985 H 1 UNK 0.0369 253 H129 20.7862 -1.6495 0.7906 H 1 UNK 0.0236 254 H130 20.0694 -3.2336 0.9642 H 1 UNK 0.0236 255 H131 20.0756 -2.1246 2.3145 H 1 UNK 0.0236 256 H132 18.5379 -0.0486 2.3014 H 1 UNK 0.0576 257 H133 17.4887 0.4514 -0.4115 H 1 UNK 0.0615 258 H134 17.0968 1.9840 2.1797 H 1 UNK 0.0619 259 H135 16.5255 2.4934 -1.5743 H 1 UNK 0.0608 260 H136 18.1904 2.7433 -1.3792 H 1 UNK 0.0608 261 H137 15.0956 4.6411 -0.5460 H 1 UNK 0.0658 262 H138 15.1279 6.7480 0.3629 H 1 UNK 0.0667 263 H139 16.4115 6.7306 -2.1835 H 1 UNK 0.2103 264 H140 16.7512 8.8524 -0.8562 H 1 UNK 0.0275 265 H141 18.4533 8.5495 -0.6025 H 1 UNK 0.0275 266 H142 17.4772 9.1928 0.6963 H 1 UNK 0.0275 267 H143 18.7714 7.0300 1.5587 H 1 UNK 0.0581 268 H144 17.3128 5.2564 2.7000 H 1 UNK 0.0489 269 H145 14.7647 3.6465 1.4493 H 1 UNK 0.2108 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 9 1 5 4 5 1 6 5 6 1 7 5 11 1 8 6 7 1 9 7 8 1 10 7 9 1 11 9 10 1 12 11 12 1 13 12 13 1 14 12 18 1 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 1 19 16 21 1 20 17 18 1 21 18 19 1 22 19 20 1 23 21 22 1 24 22 23 1 25 22 46 1 26 23 24 1 27 23 25 1 28 25 26 2 29 26 27 1 30 27 28 2 31 28 29 1 32 28 60 1 33 29 30 1 34 30 31 1 35 31 32 1 36 31 60 1 37 32 33 1 38 32 34 1 39 34 35 1 40 34 36 2 41 36 37 1 42 37 38 1 43 37 60 1 44 38 39 2 45 38 40 1 46 40 41 1 47 41 42 1 48 41 59 1 49 42 43 1 50 43 44 1 51 43 48 1 52 44 45 1 53 45 46 2 54 46 47 1 55 48 49 1 56 49 50 1 57 49 55 1 58 49 59 1 59 50 51 1 60 51 52 1 61 52 53 1 62 52 54 1 63 54 55 1 64 54 56 1 65 56 57 1 66 56 58 1 67 60 61 1 68 62 63 1 69 63 64 1 70 64 65 1 71 64 66 1 72 66 67 1 73 66 71 1 74 67 68 1 75 68 69 1 76 68 73 1 77 68 123 1 78 69 70 1 79 70 71 1 80 71 72 1 81 73 74 1 82 74 75 1 83 74 120 1 84 75 76 1 85 76 77 1 86 76 123 1 87 77 78 1 88 78 79 2 89 79 80 1 90 79 81 1 91 81 82 1 92 81 103 1 93 82 83 1 94 83 84 1 95 83 102 1 96 84 85 1 97 85 86 1 98 85 88 1 99 86 87 1 100 88 89 1 101 88 100 1 102 89 90 1 103 90 91 1 104 90 99 1 105 91 92 1 106 92 93 1 107 92 95 1 108 93 94 1 109 95 96 1 110 95 97 1 111 97 98 1 112 97 99 1 113 100 101 1 114 100 102 1 115 103 104 1 116 103 105 1 117 105 106 2 118 106 107 1 119 107 108 2 120 108 109 1 121 108 121 1 122 109 110 1 123 110 111 1 124 111 112 1 125 111 121 1 126 112 113 1 127 112 114 1 128 114 115 1 129 114 116 2 130 116 117 1 131 117 118 1 132 117 121 1 133 118 119 2 134 118 120 1 135 121 122 1 136 1 124 1 137 1 125 1 138 1 126 1 139 3 127 1 140 4 128 1 141 4 129 1 142 5 130 1 143 7 131 1 144 8 132 1 145 8 133 1 146 8 134 1 147 9 135 1 148 10 136 1 149 12 137 1 150 13 138 1 151 14 139 1 152 14 140 1 153 14 141 1 154 16 142 1 155 17 143 1 156 17 144 1 157 18 145 1 158 20 146 1 159 20 147 1 160 20 148 1 161 22 149 1 162 23 150 1 163 24 151 1 164 24 152 1 165 24 153 1 166 25 154 1 167 26 155 1 168 27 156 1 169 29 157 1 170 29 158 1 171 31 159 1 172 32 160 1 173 33 161 1 174 35 162 1 175 35 163 1 176 35 164 1 177 36 165 1 178 37 166 1 179 41 167 1 180 42 168 1 181 42 169 1 182 43 170 1 183 44 171 1 184 44 172 1 185 45 173 1 186 47 174 1 187 47 175 1 188 47 176 1 189 50 177 1 190 50 178 1 191 51 179 1 192 51 180 1 193 52 181 1 194 53 182 1 195 53 183 1 196 53 184 1 197 54 185 1 198 56 186 1 199 57 187 1 200 57 188 1 201 57 189 1 202 58 190 1 203 58 191 1 204 58 192 1 205 59 193 1 206 59 194 1 207 61 195 1 208 62 196 1 209 62 197 1 210 62 198 1 211 63 199 1 212 63 200 1 213 64 201 1 214 65 202 1 215 65 203 1 216 65 204 1 217 66 205 1 218 69 206 1 219 69 207 1 220 70 208 1 221 70 209 1 222 71 210 1 223 72 211 1 224 72 212 1 225 72 213 1 226 73 214 1 227 73 215 1 228 74 216 1 229 75 217 1 230 75 218 1 231 76 219 1 232 77 220 1 233 77 221 1 234 78 222 1 235 80 223 1 236 80 224 1 237 80 225 1 238 81 226 1 239 83 227 1 240 84 228 1 241 84 229 1 242 85 230 1 243 87 231 1 244 87 232 1 245 87 233 1 246 88 234 1 247 90 235 1 248 91 236 1 249 91 237 1 250 92 238 1 251 94 239 1 252 94 240 1 253 94 241 1 254 95 242 1 255 96 243 1 256 97 244 1 257 98 245 1 258 98 246 1 259 98 247 1 260 100 248 1 261 101 249 1 262 101 250 1 263 101 251 1 264 103 252 1 265 104 253 1 266 104 254 1 267 104 255 1 268 105 256 1 269 106 257 1 270 107 258 1 271 109 259 1 272 109 260 1 273 111 261 1 274 112 262 1 275 113 263 1 276 115 264 1 277 115 265 1 278 115 266 1 279 116 267 1 280 117 268 1 281 122 269 1 @MOLECULE FDBD00468 62 65 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2044 0.1755 1.2345 O.3 1 UNK -0.4500 2 O1 -5.1221 0.1515 -1.4028 O.2 1 UNK -0.2934 3 O2 6.4248 0.5282 1.6507 O.2 1 UNK -0.2927 4 O3 -5.3004 -0.7961 1.2301 O.2 1 UNK -0.2511 5 C -1.6924 0.3825 -0.6874 C.3 1 UNK 0.0179 6 C1 -0.8578 -0.8256 -0.2016 C.3 1 UNK -0.0283 7 C2 0.6110 -0.7592 -0.6401 C.3 1 UNK -0.0334 8 C3 1.2534 0.5375 -0.0662 C.3 1 UNK -0.0288 9 C4 -3.0893 -0.0444 -0.1686 C.3 1 UNK 0.1758 10 C5 2.7830 0.6754 -0.4266 C.3 1 UNK -0.0069 11 C6 -1.0832 1.6446 -0.0564 C.3 1 UNK -0.0430 12 C7 0.4082 1.7961 -0.4059 C.3 1 UNK -0.0485 13 C8 -1.6948 -2.0293 -0.6269 C.3 1 UNK -0.0453 14 C9 1.3932 -1.9887 -0.1620 C.3 1 UNK -0.0433 15 C10 -3.1544 -1.5602 -0.4583 C.3 1 UNK -0.0050 16 C11 2.8651 -1.9202 -0.5907 C.3 1 UNK -0.0215 17 C12 3.5213 -0.6355 -0.0771 C.2 1 UNK -0.0572 18 C13 -1.7163 0.5315 -2.2341 C.3 1 UNK -0.0552 19 C14 3.3601 1.8645 0.3986 C.3 1 UNK -0.0366 20 C15 2.9990 0.9692 -1.9294 C.3 1 UNK -0.0555 21 C16 -4.2378 0.7155 -0.7604 C.2 1 UNK 0.1741 22 C17 4.8770 1.8949 0.4451 C.3 1 UNK 0.0107 23 C18 4.6816 -0.6523 0.6054 C.2 1 UNK -0.0192 24 C19 3.5540 -3.2384 -0.2067 C.3 1 UNK -0.0587 25 C20 5.3959 0.5907 0.9808 C.2 1 UNK 0.1561 26 C21 -4.2570 2.2022 -0.5281 C.3 1 UNK -0.0020 27 C22 -4.3686 -0.2522 1.8073 C.2 1 UNK 0.3049 28 C23 -4.3488 0.0424 3.2767 C.3 1 UNK 0.0333 29 H -0.7006 -0.8688 0.8559 H 1 UNK 0.0310 30 H1 0.6493 -0.7459 -1.7093 H 1 UNK 0.0307 31 H2 1.2365 0.4531 1.0003 H 1 UNK 0.0312 32 H3 -1.1852 1.5839 1.0070 H 1 UNK 0.0272 33 H4 -1.6037 2.4949 -0.4450 H 1 UNK 0.0272 34 H5 0.4927 1.9881 -1.4551 H 1 UNK 0.0268 35 H6 0.7905 2.6019 0.1853 H 1 UNK 0.0268 36 H7 -1.4929 -2.8718 0.0011 H 1 UNK 0.0270 37 H8 -1.4800 -2.3426 -1.6272 H 1 UNK 0.0270 38 H9 0.9495 -2.8676 -0.5810 H 1 UNK 0.0274 39 H10 1.3557 -2.0158 0.9070 H 1 UNK 0.0274 40 H11 -3.7087 -1.7429 -1.3551 H 1 UNK 0.0308 41 H12 -3.6445 -2.0877 0.3332 H 1 UNK 0.0308 42 H13 2.9660 -1.8418 -1.6530 H 1 UNK 0.0343 43 H14 -2.1408 -0.3483 -2.6707 H 1 UNK 0.0237 44 H15 -0.7177 0.6626 -2.5953 H 1 UNK 0.0237 45 H16 -2.3069 1.3828 -2.5013 H 1 UNK 0.0237 46 H17 2.9927 1.7901 1.4008 H 1 UNK 0.0278 47 H18 3.0438 2.7644 -0.0861 H 1 UNK 0.0278 48 H19 2.6075 0.1607 -2.5107 H 1 UNK 0.0238 49 H20 4.0456 1.0753 -2.1253 H 1 UNK 0.0238 50 H21 2.4934 1.8749 -2.1920 H 1 UNK 0.0238 51 H22 5.1970 2.6930 1.0819 H 1 UNK 0.0345 52 H23 5.2578 2.0475 -0.5431 H 1 UNK 0.0345 53 H24 5.0874 -1.5616 0.8764 H 1 UNK 0.0652 54 H25 3.4889 -3.3796 0.8519 H 1 UNK 0.0235 55 H26 4.5826 -3.2016 -0.4991 H 1 UNK 0.0235 56 H27 3.0703 -4.0521 -0.7055 H 1 UNK 0.0235 57 H28 -5.1205 2.6254 -0.9974 H 1 UNK 0.0307 58 H29 -3.3740 2.6398 -0.9450 H 1 UNK 0.0307 59 H30 -4.2902 2.3985 0.5232 H 1 UNK 0.0307 60 H31 -3.4259 0.5197 3.5324 H 1 UNK 0.0342 61 H32 -4.4414 -0.8717 3.8250 H 1 UNK 0.0342 62 H33 -5.1649 0.6896 3.5217 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 27 1 3 2 21 2 4 3 25 2 5 4 27 2 6 5 6 1 7 5 9 1 8 5 11 1 9 5 18 1 10 6 7 1 11 6 13 1 12 7 8 1 13 7 14 1 14 8 10 1 15 8 12 1 16 9 15 1 17 9 21 1 18 10 17 1 19 10 19 1 20 10 20 1 21 11 12 1 22 13 15 1 23 14 16 1 24 16 17 1 25 16 24 1 26 17 23 2 27 19 22 1 28 21 26 1 29 22 25 1 30 23 25 1 31 27 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 20 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 24 56 1 60 26 57 1 61 26 58 1 62 26 59 1 63 28 60 1 64 28 61 1 65 28 62 1 @MOLECULE FDBD00469 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.2211 1.8052 -0.2837 Cl 1 UNK -0.0816 2 F -8.7926 2.3387 0.1511 F 1 UNK -0.2055 3 O 0.2802 1.4406 -1.7692 O.3 1 UNK -0.3727 4 O1 -5.2548 -1.8367 -0.3960 O.3 1 UNK -0.4918 5 O2 3.2442 2.1773 1.5445 O.2 1 UNK -0.2701 6 O3 3.4164 -1.5602 0.1160 O.3 1 UNK -0.4943 7 N -1.2069 -1.0564 0.5325 N.4 1 UNK 0.2372 8 N1 2.0424 0.6452 0.2858 N.am 1 UNK -0.3055 9 N2 8.0804 -1.1676 -0.9184 N.pl3 1 UNK -0.3567 10 C 0.7287 1.1589 0.6075 C.3 1 UNK 0.0594 11 C1 -0.2602 0.9530 -0.5459 C.3 1 UNK 0.1163 12 C2 0.1798 0.5059 1.8783 C.3 1 UNK 0.0085 13 C3 -0.6459 -0.5194 -0.7135 C.3 1 UNK -0.0032 14 C4 -0.2518 -0.9476 1.6439 C.3 1 UNK -0.0300 15 C5 -1.6257 -2.4458 0.3498 C.3 1 UNK -0.0287 16 C6 -2.9545 -2.5044 -0.3966 C.3 1 UNK 0.0217 17 C7 3.2025 1.2086 0.7906 C.2 1 UNK 0.2479 18 C8 -4.0501 -1.7590 0.3534 C.3 1 UNK 0.0944 19 C9 0.2298 2.8587 -1.8308 C.3 1 UNK 0.0371 20 C10 4.4731 0.5813 0.3441 C.ar 1 UNK 0.0797 21 C11 4.5270 -0.7757 0.0251 C.ar 1 UNK 0.1340 22 C12 5.6214 1.3672 0.2455 C.ar 1 UNK -0.0259 23 C13 -6.1361 -0.7958 -0.2601 C.ar 1 UNK 0.1207 24 C14 5.7292 -1.3467 -0.3925 C.ar 1 UNK 0.0029 25 C15 6.8234 0.7961 -0.1726 C.ar 1 UNK 0.0625 26 C16 6.8774 -0.5609 -0.4915 C.ar 1 UNK 0.0466 27 C17 -6.1979 -0.0870 0.9399 C.ar 1 UNK -0.0172 28 C18 -6.9717 -0.4459 -1.3210 C.ar 1 UNK -0.0172 29 C19 3.5649 -2.9356 -0.2300 C.3 1 UNK 0.0788 30 C20 -7.0949 0.9723 1.0785 C.ar 1 UNK -0.0230 31 C21 -7.8687 0.6132 -1.1821 C.ar 1 UNK -0.0230 32 C22 -7.9303 1.3224 0.0175 C.ar 1 UNK 0.1236 33 H -2.0254 -0.4964 0.7709 H 1 UNK 0.2034 34 H1 2.1142 -0.1327 -0.3134 H 1 UNK 0.1494 35 H2 8.0967 -2.1270 -1.1386 H 1 UNK 0.1424 36 H3 8.9021 -0.6308 -0.9956 H 1 UNK 0.1424 37 H4 0.8384 2.2103 0.7732 H 1 UNK 0.0528 38 H5 -1.1421 1.5062 -0.2988 H 1 UNK 0.0668 39 H6 -0.6669 1.0665 2.2155 H 1 UNK 0.0336 40 H7 0.9612 0.5024 2.6093 H 1 UNK 0.0336 41 H8 -1.3751 -0.6046 -1.4919 H 1 UNK 0.0841 42 H9 0.2321 -1.0777 -0.9630 H 1 UNK 0.0841 43 H10 0.6136 -1.5343 1.4166 H 1 UNK 0.0815 44 H11 -0.7312 -1.3015 2.5326 H 1 UNK 0.0815 45 H12 -1.7381 -2.9094 1.3076 H 1 UNK 0.0815 46 H13 -0.8824 -2.9611 -0.2219 H 1 UNK 0.0815 47 H14 -3.2450 -3.5280 -0.5092 H 1 UNK 0.0350 48 H15 -2.8241 -2.0379 -1.3507 H 1 UNK 0.0350 49 H16 -4.1955 -2.2059 1.3147 H 1 UNK 0.0698 50 H17 -3.7688 -0.7348 0.4829 H 1 UNK 0.0698 51 H18 0.6427 3.1902 -2.7606 H 1 UNK 0.0524 52 H19 0.7959 3.2712 -1.0219 H 1 UNK 0.0524 53 H20 -0.7871 3.1830 -1.7563 H 1 UNK 0.0524 54 H21 5.5816 2.3710 0.4818 H 1 UNK 0.0641 55 H22 5.7691 -2.3506 -0.6282 H 1 UNK 0.0673 56 H23 -5.5802 -0.3463 1.7249 H 1 UNK 0.0655 57 H24 -6.9262 -0.9706 -2.2085 H 1 UNK 0.0655 58 H25 2.6257 -3.4354 -0.1162 H 1 UNK 0.0660 59 H26 4.2903 -3.3888 0.4129 H 1 UNK 0.0660 60 H27 3.8902 -3.0146 -1.2463 H 1 UNK 0.0660 61 H28 -7.1405 1.4970 1.9660 H 1 UNK 0.0647 62 H29 -8.4868 0.8721 -1.9669 H 1 UNK 0.0647 @BOND 1 1 25 1 2 2 32 1 3 3 11 1 4 3 19 1 5 4 18 1 6 4 23 1 7 5 17 2 8 6 21 1 9 6 29 1 10 7 13 1 11 7 14 1 12 7 15 1 13 8 10 1 14 8 17 am 15 9 26 1 16 10 11 1 17 10 12 1 18 11 13 1 19 12 14 1 20 15 16 1 21 16 18 1 22 17 20 1 23 20 21 ar 24 20 22 ar 25 21 24 ar 26 22 25 ar 27 23 27 ar 28 23 28 ar 29 24 26 ar 30 25 26 ar 31 27 30 ar 32 28 31 ar 33 30 32 ar 34 31 32 ar 35 7 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 18 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 19 53 1 56 22 54 1 57 24 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 31 62 1 @MOLECULE FDBD00470 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.0158 -0.1468 -0.5535 S.O 1 UNK 0.0507 2 F 1.8176 -4.2629 0.1823 F 1 UNK -0.2055 3 O 6.4240 0.4621 -0.4770 O.co2 1 UNK -0.5495 4 O1 4.5391 0.5893 -1.7442 O.co2 1 UNK -0.5495 5 O2 -6.7404 0.0925 0.7419 O.2 1 UNK -0.2524 6 C 2.9129 0.5542 0.5243 C.2 1 UNK -0.0306 7 C1 2.0900 -0.6598 0.3742 C.ar 1 UNK -0.0108 8 C2 2.0879 1.6224 0.4752 C.2 1 UNK -0.0386 9 C3 0.7112 1.1605 0.2937 C.2 1 UNK -0.0136 10 C4 0.7387 -0.3019 0.2319 C.ar 1 UNK -0.0100 11 C5 4.3880 0.4854 0.6926 C.3 1 UNK 0.0129 12 C6 -0.3911 1.9134 0.1979 C.2 1 UNK -0.0466 13 C7 2.4697 -1.9941 0.3595 C.ar 1 UNK -0.0184 14 C8 -0.2509 -1.2584 0.0734 C.ar 1 UNK -0.0507 15 C9 2.4392 3.0672 0.5799 C.3 1 UNK -0.0388 16 C10 -1.7627 1.4106 0.0148 C.ar 1 UNK -0.0244 17 C11 1.4786 -2.9665 0.2002 C.ar 1 UNK 0.1240 18 C12 0.1303 -2.6016 0.0583 C.ar 1 UNK -0.0258 19 C13 5.0773 0.5217 -0.6494 C.2 1 UNK 0.0461 20 C14 -2.2631 1.2534 -1.2680 C.ar 1 UNK -0.0535 21 C15 -2.5286 1.1039 1.1287 C.ar 1 UNK -0.0535 22 C16 -4.3452 0.4641 -0.3301 C.ar 1 UNK 0.0386 23 C17 -3.5627 0.7772 -1.4417 C.ar 1 UNK -0.0454 24 C18 -3.8282 0.6276 0.9551 C.ar 1 UNK -0.0454 25 C19 -5.6159 -1.9135 -0.6202 C.3 1 UNK 0.0163 26 H 4.6427 -0.4247 1.1944 H 1 UNK 0.0373 27 H1 4.7094 1.3278 1.2687 H 1 UNK 0.0373 28 H2 -0.2689 2.9364 0.2576 H 1 UNK 0.0630 29 H3 3.4608 -2.2623 0.4638 H 1 UNK 0.0652 30 H4 -1.2409 -0.9861 -0.0305 H 1 UNK 0.0625 31 H5 3.4966 3.1688 0.7082 H 1 UNK 0.0278 32 H6 1.9351 3.4968 1.4202 H 1 UNK 0.0278 33 H7 2.1381 3.5731 -0.3135 H 1 UNK 0.0278 34 H8 -0.5870 -3.3343 -0.0585 H 1 UNK 0.0646 35 H9 -1.6799 1.4864 -2.0869 H 1 UNK 0.0624 36 H10 -2.1411 1.2267 2.0773 H 1 UNK 0.0624 37 H11 -3.9453 0.6565 -2.3925 H 1 UNK 0.0629 38 H12 -4.4071 0.3962 1.7775 H 1 UNK 0.0629 39 H13 -6.5149 -2.4778 -0.7552 H 1 UNK 0.0368 40 H14 -5.1444 -2.2072 0.2943 H 1 UNK 0.0368 41 H15 -4.9524 -2.0983 -1.4390 H 1 UNK 0.0368 @BOND 1 1 5 2 2 1 22 1 3 1 25 1 4 2 17 1 5 3 19 ar 6 4 19 ar 7 6 7 1 8 6 8 2 9 6 11 1 10 7 10 ar 11 7 13 ar 12 8 9 1 13 8 15 1 14 9 10 1 15 9 12 2 16 10 14 ar 17 11 19 1 18 12 16 1 19 13 17 ar 20 14 18 ar 21 16 20 ar 22 16 21 ar 23 17 18 ar 24 20 23 ar 25 21 24 ar 26 22 23 ar 27 22 24 ar 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 18 34 1 37 20 35 1 38 21 36 1 39 23 37 1 40 24 38 1 41 25 39 1 42 25 40 1 43 25 41 1 @MOLECULE FDBD00471 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.6722 -2.9411 -0.1328 Cl 1 UNK -0.0815 2 S 0.0086 2.1203 0.0671 S.O2 1 UNK 0.0618 3 S1 -4.9514 0.0125 0.1688 S.O2 1 UNK 0.0574 4 O 0.2299 2.4317 1.4652 O.2 1 UNK -0.1529 5 O1 -0.5671 3.0861 -0.8474 O.2 1 UNK -0.1529 6 O2 -5.5218 -1.2185 0.7077 O.2 1 UNK -0.1532 7 O3 -5.1026 1.2724 0.8888 O.2 1 UNK -0.1532 8 N 1.4510 1.5176 -0.6235 N.3 1 UNK -0.1696 9 N1 0.9464 -0.8232 -0.2046 N.pl3 1 UNK -0.3256 10 N2 -5.5765 0.2229 -1.4192 N.3 1 UNK -0.2035 11 C 3.2180 -0.1594 -0.7567 C.3 1 UNK -0.0011 12 C1 3.9116 -1.4292 -0.1959 C.3 1 UNK -0.0166 13 C2 5.5438 0.0954 -0.1140 C.3 1 UNK -0.0220 14 C3 4.3448 0.9144 -0.6433 C.3 1 UNK -0.0404 15 C4 5.3146 -1.2585 -0.7932 C.3 1 UNK -0.0401 16 C5 1.9260 0.2367 -0.0530 C.3 1 UNK 0.0947 17 C6 4.2590 -1.2229 1.2604 C.2 1 UNK -0.0842 18 C7 5.2348 -0.3041 1.3094 C.2 1 UNK -0.0845 19 C8 -0.4176 -0.5981 -0.0883 C.ar 1 UNK 0.0565 20 C9 -1.0008 0.6726 0.0345 C.ar 1 UNK 0.1280 21 C10 -1.2921 -1.6958 -0.1440 C.ar 1 UNK -0.0186 22 C11 -2.3850 0.8536 0.1115 C.ar 1 UNK -0.0057 23 C12 -3.2232 -0.2556 0.0658 C.ar 1 UNK 0.1252 24 C13 -2.6782 -1.5299 -0.0633 C.ar 1 UNK 0.0691 25 H 2.1827 2.2154 -0.4889 H 1 UNK 0.1501 26 H1 1.2615 -1.7358 -0.3971 H 1 UNK 0.1477 27 H2 -6.5832 0.3798 -1.3703 H 1 UNK 0.1442 28 H3 -5.3893 -0.6137 -1.9719 H 1 UNK 0.1442 29 H4 2.8604 -0.3039 -1.7548 H 1 UNK 0.0338 30 H5 3.3339 -2.3124 -0.3723 H 1 UNK 0.0347 31 H6 6.4756 0.6053 -0.2431 H 1 UNK 0.0343 32 H7 4.0726 1.6880 0.0440 H 1 UNK 0.0275 33 H8 4.5478 1.4155 -1.5667 H 1 UNK 0.0275 34 H9 5.3153 -1.2012 -1.8617 H 1 UNK 0.0277 35 H10 6.0334 -2.0356 -0.6371 H 1 UNK 0.0277 36 H11 2.0889 0.3746 0.9955 H 1 UNK 0.0685 37 H12 3.8262 -1.7000 2.0667 H 1 UNK 0.0572 38 H13 5.6895 0.0616 2.1606 H 1 UNK 0.0572 39 H14 -0.9029 -2.6461 -0.2468 H 1 UNK 0.0652 40 H15 -2.7815 1.8021 0.2015 H 1 UNK 0.0658 @BOND 1 1 24 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 20 1 6 3 6 2 7 3 7 2 8 3 10 1 9 3 23 1 10 8 16 1 11 9 16 1 12 9 19 1 13 11 12 1 14 11 14 1 15 11 16 1 16 12 15 1 17 12 17 1 18 13 14 1 19 13 15 1 20 13 18 1 21 17 18 2 22 19 20 ar 23 19 21 ar 24 20 22 ar 25 21 24 ar 26 22 23 ar 27 23 24 ar 28 8 25 1 29 9 26 1 30 10 27 1 31 10 28 1 32 11 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 21 39 1 43 22 40 1 @MOLECULE FDBD00472 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.2171 1.3192 1.6253 S.3 1 UNK -0.1275 2 O 1.9425 -0.7338 -2.2392 O.2 1 UNK -0.2734 3 O1 6.3138 -0.2082 0.1178 O.co2 1 UNK -0.5478 4 O2 5.3783 1.8650 -0.0319 O.co2 1 UNK -0.5478 5 O3 -1.0746 -0.0053 -2.2441 O.2 1 UNK -0.2700 6 O4 -1.0929 -2.3036 0.1222 O.3 1 UNK -0.4915 7 N 3.0975 0.7044 -0.7686 N.am 1 UNK -0.2761 8 N1 -0.0644 0.8860 -0.3578 N.am 1 UNK -0.2976 9 C 2.3341 1.7852 -0.1432 C.3 1 UNK 0.1003 10 C1 3.2793 -0.1981 1.4412 C.3 1 UNK 0.0366 11 C2 3.9681 -0.0959 0.0618 C.3 1 UNK 0.0807 12 C3 1.1490 1.3695 -1.0302 C.3 1 UNK 0.1279 13 C4 2.0720 0.2466 -1.5422 C.2 1 UNK 0.2401 14 C5 4.2571 -0.2713 2.6184 C.3 1 UNK -0.0486 15 C6 2.3462 -1.4197 1.4926 C.3 1 UNK -0.0486 16 C7 5.2676 0.6504 0.0429 C.2 1 UNK 0.0635 17 C8 -1.0900 0.2278 -1.0382 C.2 1 UNK 0.2489 18 C9 -2.2457 -0.2233 -0.2224 C.ar 1 UNK 0.0859 19 C10 -3.3453 0.6084 -0.0235 C.ar 1 UNK -0.0022 20 C11 -2.1735 -1.4957 0.3197 C.ar 1 UNK 0.1332 21 C12 -4.4214 0.1291 0.7610 C.ar 1 UNK -0.0169 22 C13 -3.2315 -1.9670 1.0910 C.ar 1 UNK -0.0186 23 C14 -3.4179 1.8985 -0.5737 C.ar 1 UNK -0.0532 24 C15 -4.3489 -1.1610 1.3111 C.ar 1 UNK -0.0505 25 C16 -5.5382 0.9539 0.9721 C.ar 1 UNK -0.0540 26 C17 -4.5351 2.7044 -0.3537 C.ar 1 UNK -0.0611 27 C18 -5.5933 2.2331 0.4177 C.ar 1 UNK -0.0612 28 C19 -1.3287 -3.5528 -0.5230 C.3 1 UNK 0.0868 29 C20 -0.1214 -3.9458 -1.3030 C.3 1 UNK -0.0307 30 H -0.1578 1.0321 0.6113 H 1 UNK 0.1499 31 H1 2.5914 2.8233 -0.1110 H 1 UNK 0.0640 32 H2 4.1531 -1.1026 -0.2501 H 1 UNK 0.0576 33 H3 0.6588 2.0793 -1.6633 H 1 UNK 0.0622 34 H4 4.9114 0.5749 2.5918 H 1 UNK 0.0244 35 H5 4.8334 -1.1701 2.5480 H 1 UNK 0.0244 36 H6 3.7094 -0.2699 3.5376 H 1 UNK 0.0244 37 H7 1.6587 -1.3780 0.6738 H 1 UNK 0.0244 38 H8 1.8034 -1.4153 2.4147 H 1 UNK 0.0244 39 H9 2.9274 -2.3155 1.4251 H 1 UNK 0.0244 40 H10 -3.1896 -2.9134 1.5005 H 1 UNK 0.0654 41 H11 -2.6367 2.2540 -1.1467 H 1 UNK 0.0624 42 H12 -5.1302 -1.5165 1.8840 H 1 UNK 0.0625 43 H13 -6.3262 0.6104 1.5431 H 1 UNK 0.0624 44 H14 -4.5770 3.6507 -0.7632 H 1 UNK 0.0618 45 H15 -6.4193 2.8302 0.5798 H 1 UNK 0.0618 46 H16 -2.1654 -3.4605 -1.1835 H 1 UNK 0.0694 47 H17 -1.5360 -4.3007 0.2136 H 1 UNK 0.0694 48 H18 0.0862 -3.1981 -2.0397 H 1 UNK 0.0262 49 H19 -0.2990 -4.8836 -1.7867 H 1 UNK 0.0262 50 H20 0.7155 -4.0379 -0.6426 H 1 UNK 0.0262 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 ar 5 4 16 ar 6 5 17 2 7 6 20 1 8 6 28 1 9 7 9 1 10 7 11 1 11 7 13 am 12 8 12 1 13 8 17 am 14 9 12 1 15 10 11 1 16 10 14 1 17 10 15 1 18 11 16 1 19 12 13 1 20 17 18 1 21 18 19 ar 22 18 20 ar 23 19 21 ar 24 19 23 ar 25 20 22 ar 26 21 24 ar 27 21 25 ar 28 22 24 ar 29 23 26 ar 30 25 27 ar 31 26 27 ar 32 28 29 1 33 8 30 1 34 9 31 1 35 11 32 1 36 12 33 1 37 14 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 @MOLECULE FDBD00473 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.6865 1.6202 1.4891 Cl 1 UNK -0.0835 2 N -3.4381 1.1166 0.2312 N.4 1 UNK 0.2348 3 N1 0.0243 -1.8990 0.2448 N.pl3 1 UNK -0.3407 4 N2 2.3431 0.6111 -2.1920 N.ar 1 UNK -0.2548 5 C -2.3561 -1.5882 -0.2345 C.3 1 UNK -0.0300 6 C1 -2.6376 -1.0080 1.1570 C.3 1 UNK -0.0109 7 C2 -1.1696 -2.5616 -0.2376 C.3 1 UNK 0.0180 8 C3 -3.7816 0.0041 1.1095 C.3 1 UNK -0.0319 9 C4 -1.4510 -3.7668 0.6538 C.3 1 UNK -0.0467 10 C5 -2.2352 1.7991 0.7109 C.3 1 UNK -0.0348 11 C6 -4.5529 2.0603 0.1347 C.3 1 UNK -0.0348 12 C7 0.8066 -1.0680 -0.5369 C.ar 1 UNK 0.0380 13 C8 1.9736 -0.4264 -0.0486 C.ar 1 UNK 0.0213 14 C9 -1.8274 2.9196 -0.2307 C.3 1 UNK -0.0245 15 C10 -5.8132 1.3723 -0.3618 C.3 1 UNK -0.0245 16 C11 0.4406 -0.8402 -1.8716 C.ar 1 UNK -0.0221 17 C12 2.7133 0.4068 -0.9136 C.ar 1 UNK 0.0741 18 C13 2.3891 -0.6173 1.2801 C.ar 1 UNK -0.0494 19 C14 1.2278 -0.0082 -2.6416 C.ar 1 UNK 0.0300 20 C15 3.8547 1.0249 -0.4102 C.ar 1 UNK -0.0173 21 C16 3.5346 0.0133 1.7573 C.ar 1 UNK -0.0426 22 C17 4.2681 0.8352 0.9107 C.ar 1 UNK 0.0430 23 H -3.2494 0.7420 -0.6985 H 1 UNK 0.2033 24 H1 0.2938 -2.0481 1.1799 H 1 UNK 0.1464 25 H2 -2.1404 -0.7825 -0.9048 H 1 UNK 0.0285 26 H3 -3.2243 -2.1336 -0.5405 H 1 UNK 0.0285 27 H4 -1.7555 -0.5217 1.5179 H 1 UNK 0.0317 28 H5 -2.9188 -1.8087 1.8087 H 1 UNK 0.0317 29 H6 -1.0237 -2.8920 -1.2448 H 1 UNK 0.0495 30 H7 -4.6634 -0.4771 0.7410 H 1 UNK 0.0814 31 H8 -3.9541 0.3805 2.0962 H 1 UNK 0.0814 32 H9 -1.5972 -3.4386 1.6617 H 1 UNK 0.0247 33 H10 -0.6208 -4.4407 0.6150 H 1 UNK 0.0247 34 H11 -2.3324 -4.2666 0.3100 H 1 UNK 0.0247 35 H12 -1.4356 1.0913 0.7782 H 1 UNK 0.0812 36 H13 -2.4457 2.2226 1.6707 H 1 UNK 0.0812 37 H14 -4.2904 2.8422 -0.5469 H 1 UNK 0.0812 38 H15 -4.7454 2.4583 1.1091 H 1 UNK 0.0812 39 H16 -1.6129 2.5132 -1.1970 H 1 UNK 0.0281 40 H17 -0.9558 3.4079 0.1523 H 1 UNK 0.0281 41 H18 -2.6263 3.6269 -0.3106 H 1 UNK 0.0281 42 H19 -5.6382 0.9677 -1.3368 H 1 UNK 0.0281 43 H20 -6.6124 2.0823 -0.4084 H 1 UNK 0.0281 44 H21 -6.0766 0.5824 0.3101 H 1 UNK 0.0281 45 H22 -0.4006 -1.2859 -2.2700 H 1 UNK 0.0651 46 H23 1.8417 -1.2287 1.9059 H 1 UNK 0.0625 47 H24 0.9479 0.1515 -3.6220 H 1 UNK 0.0830 48 H25 4.4090 1.6382 -1.0280 H 1 UNK 0.0653 49 H26 3.8371 -0.1288 2.7337 H 1 UNK 0.0632 @BOND 1 1 22 1 2 2 8 1 3 2 10 1 4 2 11 1 5 3 7 1 6 3 12 1 7 4 17 ar 8 4 19 ar 9 5 6 1 10 5 7 1 11 6 8 1 12 7 9 1 13 10 14 1 14 11 15 1 15 12 13 ar 16 12 16 ar 17 13 17 ar 18 13 18 ar 19 16 19 ar 20 17 20 ar 21 18 21 ar 22 20 22 ar 23 21 22 ar 24 2 23 1 25 3 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 14 39 1 41 14 40 1 42 14 41 1 43 15 42 1 44 15 43 1 45 15 44 1 46 16 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 21 49 1 @MOLECULE FDBD00474 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5685 -2.0692 -0.3566 S.2 1 UNK -0.0352 2 N -1.6344 1.3058 -0.0017 N.ar 1 UNK -0.2599 3 N1 3.2912 0.3920 0.3327 N.am 1 UNK -0.3518 4 C -2.6654 -0.7939 0.6221 C.3 1 UNK -0.0132 5 C1 -1.4446 0.0008 0.2964 C.ar 1 UNK 0.0417 6 C2 -0.2054 -0.6187 0.3135 C.ar 1 UNK -0.0310 7 C3 0.9111 0.1505 0.0048 C.ar 1 UNK 0.0060 8 C4 -3.2863 -1.4354 -0.6155 C.3 1 UNK -0.0598 9 C5 0.7562 1.4966 -0.3072 C.ar 1 UNK -0.0341 10 C6 -0.5260 2.0216 -0.2965 C.ar 1 UNK 0.0285 11 C7 2.2351 -0.4500 0.0081 C.2 1 UNK 0.0769 12 H 4.2114 0.0426 0.3516 H 1 UNK 0.1428 13 H1 3.1194 1.3381 0.5439 H 1 UNK 0.1428 14 H2 -3.3877 -0.1458 1.0728 H 1 UNK 0.0326 15 H3 -2.3762 -1.5799 1.2880 H 1 UNK 0.0326 16 H4 -0.1139 -1.6195 0.5480 H 1 UNK 0.0642 17 H5 -3.5859 -0.6707 -1.3013 H 1 UNK 0.0233 18 H6 -4.1409 -2.0114 -0.3279 H 1 UNK 0.0233 19 H7 -2.5674 -2.0739 -1.0850 H 1 UNK 0.0233 20 H8 1.5707 2.0862 -0.5395 H 1 UNK 0.0639 21 H9 -0.6421 3.0206 -0.5278 H 1 UNK 0.0830 @BOND 1 1 11 2 2 2 5 ar 3 2 10 ar 4 3 11 1 5 4 5 1 6 4 8 1 7 5 6 ar 8 6 7 ar 9 7 9 ar 10 7 11 1 11 9 10 ar 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 6 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBD00475 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8868 -0.7102 -1.4679 O.3 1 UNK -0.3816 2 O1 3.2947 1.5962 0.1604 O.3 1 UNK -0.5068 3 N -3.5946 0.9960 0.1321 N.4 1 UNK 0.2226 4 C -1.3577 0.3563 -0.6752 C.3 1 UNK 0.1223 5 C1 -2.2517 0.5881 0.5638 C.3 1 UNK 0.0035 6 C2 0.0687 -0.0190 -0.3342 C.ar 1 UNK -0.0104 7 C3 -2.3943 -0.6654 1.4290 C.3 1 UNK -0.0190 8 C4 1.0257 0.9764 -0.2461 C.ar 1 UNK -0.0144 9 C5 0.3832 -1.3491 -0.1178 C.ar 1 UNK -0.0557 10 C6 2.3400 0.6306 0.0687 C.ar 1 UNK 0.1172 11 C7 1.6972 -1.6949 0.1969 C.ar 1 UNK -0.0580 12 C8 2.6756 -0.7051 0.2903 C.ar 1 UNK -0.0202 13 H -2.8044 -0.5090 -1.7095 H 1 UNK 0.2105 14 H1 3.0694 2.4934 0.0116 H 1 UNK 0.2921 15 H2 -3.5259 1.8322 -0.4479 H 1 UNK 0.1998 16 H3 -4.1687 1.1965 0.9510 H 1 UNK 0.1998 17 H4 -4.0220 0.2427 -0.4066 H 1 UNK 0.1998 18 H5 -1.3508 1.2897 -1.1983 H 1 UNK 0.0701 19 H6 -1.7789 1.3499 1.1478 H 1 UNK 0.0876 20 H7 -2.8661 -1.4394 0.8605 H 1 UNK 0.0285 21 H8 -2.9909 -0.4398 2.2881 H 1 UNK 0.0285 22 H9 -1.4257 -0.9937 1.7436 H 1 UNK 0.0285 23 H10 0.7703 1.9626 -0.4112 H 1 UNK 0.0658 24 H11 -0.3456 -2.0763 -0.1884 H 1 UNK 0.0621 25 H12 1.9456 -2.6831 0.3607 H 1 UNK 0.0619 26 H13 3.6478 -0.9610 0.5234 H 1 UNK 0.0654 @BOND 1 1 4 1 2 2 10 1 3 3 5 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 ar 8 6 9 ar 9 8 10 ar 10 9 11 ar 11 10 12 ar 12 11 12 ar 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBD00476 54 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0408 1.6298 -1.9600 O.3 1 UNK -0.3821 2 O1 -4.9738 -1.7216 1.3652 O.3 1 UNK -0.5068 3 N 1.6716 -0.2038 -0.1729 N.4 1 UNK 0.2399 4 C -0.9396 1.0063 0.3995 C.3 1 UNK 0.0349 5 C1 -0.1240 1.3448 -0.8876 C.3 1 UNK 0.1182 6 C2 0.7202 0.1025 -1.2604 C.3 1 UNK 0.0134 7 C3 0.0444 0.5865 1.5322 C.3 1 UNK -0.0000 8 C4 -1.7499 2.2630 0.8329 C.3 1 UNK -0.0403 9 C5 0.7417 2.6136 -0.7197 C.3 1 UNK -0.0178 10 C6 -1.8523 -0.2121 0.1290 C.ar 1 UNK -0.0313 11 C7 1.0315 -0.5112 1.1074 C.3 1 UNK -0.0306 12 C8 -0.2262 -1.0531 -1.6656 C.3 1 UNK 0.0185 13 C9 -0.9195 3.5455 0.9368 C.3 1 UNK -0.0521 14 C10 -0.1025 3.8216 -0.3171 C.3 1 UNK -0.0502 15 C11 -1.4821 -1.1810 -0.8323 C.ar 1 UNK -0.0379 16 C12 2.6586 -1.2170 -0.5313 C.3 1 UNK -0.0286 17 C13 3.7560 -1.2894 0.4818 C.3 1 UNK -0.0008 18 C14 4.5573 0.0160 0.6662 C.3 1 UNK -0.0454 19 C15 5.0644 -1.9308 -0.0257 C.3 1 UNK -0.0454 20 C16 -3.0307 -0.4266 0.8675 C.ar 1 UNK -0.0161 21 C17 5.8163 -0.8658 0.7998 C.3 1 UNK -0.0522 22 C18 -2.3064 -2.2971 -1.0570 C.ar 1 UNK -0.0547 23 C19 -3.8366 -1.5438 0.6380 C.ar 1 UNK 0.1172 24 C20 -3.4775 -2.4763 -0.3266 C.ar 1 UNK -0.0199 25 H -1.6129 0.8608 -2.1092 H 1 UNK 0.2105 26 H1 -5.2167 -1.0929 2.0161 H 1 UNK 0.2921 27 H2 2.1795 0.6704 -0.0382 H 1 UNK 0.2037 28 H3 1.3346 0.2838 -2.1174 H 1 UNK 0.0883 29 H4 -0.5273 0.2260 2.3617 H 1 UNK 0.0326 30 H5 0.6226 1.4507 1.7845 H 1 UNK 0.0326 31 H6 -2.1846 2.0671 1.7908 H 1 UNK 0.0275 32 H7 -2.4810 2.4332 0.0704 H 1 UNK 0.0275 33 H8 1.2307 2.8255 -1.6475 H 1 UNK 0.0295 34 H9 1.4558 2.4311 0.0559 H 1 UNK 0.0295 35 H10 1.7878 -0.6059 1.8584 H 1 UNK 0.0815 36 H11 0.4842 -1.4236 0.9940 H 1 UNK 0.0815 37 H12 0.3187 -1.9705 -1.5855 H 1 UNK 0.0369 38 H13 -0.5520 -0.8342 -2.6610 H 1 UNK 0.0369 39 H14 -0.2510 3.4537 1.7672 H 1 UNK 0.0266 40 H15 -1.6004 4.3610 1.0640 H 1 UNK 0.0266 41 H16 -0.7689 4.0616 -1.1191 H 1 UNK 0.0266 42 H17 0.5592 4.6368 -0.1109 H 1 UNK 0.0266 43 H18 3.0795 -0.9719 -1.4840 H 1 UNK 0.0817 44 H19 2.1688 -2.1677 -0.5669 H 1 UNK 0.0817 45 H20 3.1866 -1.7198 1.2790 H 1 UNK 0.0352 46 H21 4.3070 0.5745 1.5439 H 1 UNK 0.0270 47 H22 4.5011 0.8185 -0.0393 H 1 UNK 0.0270 48 H23 5.2141 -1.8653 -1.0831 H 1 UNK 0.0270 49 H24 5.2622 -2.9764 0.0857 H 1 UNK 0.0270 50 H25 -3.3047 0.2547 1.5926 H 1 UNK 0.0657 51 H26 6.0523 -1.1601 1.8011 H 1 UNK 0.0266 52 H27 6.7864 -0.5130 0.5183 H 1 UNK 0.0266 53 H28 -2.0401 -2.9919 -1.7721 H 1 UNK 0.0622 54 H29 -4.0764 -3.2985 -0.5010 H 1 UNK 0.0654 @BOND 1 1 5 1 2 2 23 1 3 3 6 1 4 3 11 1 5 3 16 1 6 4 5 1 7 4 7 1 8 4 8 1 9 4 10 1 10 5 6 1 11 5 9 1 12 6 12 1 13 7 11 1 14 8 13 1 15 9 14 1 16 10 15 ar 17 10 20 ar 18 12 15 1 19 13 14 1 20 15 22 ar 21 16 17 1 22 17 18 1 23 17 19 1 24 18 21 1 25 19 21 1 26 20 23 ar 27 22 24 ar 28 23 24 ar 29 1 25 1 30 2 26 1 31 3 27 1 32 6 28 1 33 7 29 1 34 7 30 1 35 8 31 1 36 8 32 1 37 9 33 1 38 9 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 21 52 1 57 22 53 1 58 24 54 1 @MOLECULE FDBD00477 55 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2498 1.3404 -0.3472 O.3 1 UNK -0.4892 2 O1 5.9414 0.6481 -0.2638 O.3 1 UNK -0.3831 3 O2 -2.9816 1.3890 0.2464 O.3 1 UNK -0.3729 4 O3 -4.8396 -0.6608 -0.1720 O.3 1 UNK -0.3748 5 N 3.5540 -2.0133 0.6994 N.4 1 UNK 0.2307 6 C 4.5470 -1.2965 -0.0892 C.3 1 UNK -0.0035 7 C1 5.0016 -0.0048 0.5945 C.3 1 UNK 0.1285 8 C2 3.0975 -3.2073 0.0013 C.3 1 UNK -0.0283 9 C3 3.8554 0.9615 0.8849 C.3 1 UNK 0.1204 10 C4 2.0986 -3.9569 0.8770 C.3 1 UNK -0.0219 11 C5 2.4756 -2.8304 -1.3404 C.3 1 UNK -0.0219 12 C6 1.9119 1.6298 -0.3119 C.ar 1 UNK 0.1206 13 C7 -0.8061 2.2169 -0.2409 C.ar 1 UNK -0.0217 14 C8 -2.2631 2.5314 -0.2027 C.3 1 UNK 0.0728 15 C9 -5.4848 -1.8672 0.2110 C.3 1 UNK 0.0532 16 C10 1.1267 1.3967 -1.4360 C.ar 1 UNK -0.0196 17 C11 1.3501 2.1539 0.8475 C.ar 1 UNK -0.0196 18 C12 -4.3790 1.6407 0.2995 C.3 1 UNK 0.0714 19 C13 -5.0909 0.3835 0.7606 C.3 1 UNK 0.0713 20 C14 -0.2362 1.6913 -1.4004 C.ar 1 UNK -0.0529 21 C15 -0.0130 2.4483 0.8831 C.ar 1 UNK -0.0529 22 C16 -5.1294 -2.9627 -0.7827 C.3 1 UNK -0.0390 23 C17 -6.9859 -1.6315 0.2819 C.3 1 UNK -0.0390 24 H 6.6761 0.0450 -0.4569 H 1 UNK 0.2102 25 H1 2.7565 -1.4003 0.8689 H 1 UNK 0.2017 26 H2 3.9810 -2.2954 1.5817 H 1 UNK 0.2017 27 H3 4.1217 -1.0523 -1.0402 H 1 UNK 0.0841 28 H4 5.4020 -1.9306 -0.1978 H 1 UNK 0.0841 29 H5 5.4312 -0.2746 1.5366 H 1 UNK 0.0681 30 H6 3.9320 -3.8483 -0.1928 H 1 UNK 0.0845 31 H7 3.1306 0.4821 1.5092 H 1 UNK 0.0725 32 H8 4.2301 1.8288 1.3872 H 1 UNK 0.0725 33 H9 1.2580 -3.3265 1.0790 H 1 UNK 0.0284 34 H10 2.5680 -4.2317 1.7985 H 1 UNK 0.0284 35 H11 1.7691 -4.8384 0.3678 H 1 UNK 0.0284 36 H12 1.6360 -2.1876 -1.1764 H 1 UNK 0.0284 37 H13 2.1529 -3.7168 -1.8455 H 1 UNK 0.0284 38 H14 3.2018 -2.3225 -1.9400 H 1 UNK 0.0284 39 H15 -2.4347 3.3473 0.4679 H 1 UNK 0.0610 40 H16 -2.5964 2.8004 -1.1832 H 1 UNK 0.0610 41 H17 -5.1544 -2.1809 1.1792 H 1 UNK 0.0590 42 H18 1.5506 1.0075 -2.2926 H 1 UNK 0.0654 43 H19 1.9390 2.3242 1.6777 H 1 UNK 0.0654 44 H20 -4.7310 1.9160 -0.6727 H 1 UNK 0.0583 45 H21 -4.5764 2.4391 0.9839 H 1 UNK 0.0583 46 H22 -4.7261 0.0982 1.7252 H 1 UNK 0.0583 47 H23 -6.1433 0.5667 0.8226 H 1 UNK 0.0583 48 H24 -0.8229 1.5204 -2.2320 H 1 UNK 0.0622 49 H25 -0.4347 2.8373 1.7410 H 1 UNK 0.0622 50 H26 -5.4497 -2.6737 -1.7619 H 1 UNK 0.0254 51 H27 -5.6185 -3.8718 -0.5013 H 1 UNK 0.0254 52 H28 -4.0700 -3.1132 -0.7839 H 1 UNK 0.0254 53 H29 -7.3430 -1.3160 -0.6761 H 1 UNK 0.0254 54 H30 -7.1940 -0.8732 1.0076 H 1 UNK 0.0254 55 H31 -7.4766 -2.5395 0.5641 H 1 UNK 0.0254 @BOND 1 1 9 1 2 1 12 1 3 2 7 1 4 3 14 1 5 3 18 1 6 4 15 1 7 4 19 1 8 5 6 1 9 5 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 8 11 1 14 12 16 ar 15 12 17 ar 16 13 14 1 17 13 20 ar 18 13 21 ar 19 15 22 1 20 15 23 1 21 16 20 ar 22 17 21 ar 23 18 19 1 24 2 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 11 38 1 39 14 39 1 40 14 40 1 41 15 41 1 42 16 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 20 48 1 49 21 49 1 50 22 50 1 51 22 51 1 52 22 52 1 53 23 53 1 54 23 54 1 55 23 55 1 @MOLECULE FDBD00478 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -7.0142 0.1866 1.3564 Cl 1 UNK -0.0835 2 O 4.7936 -2.2774 0.1510 O.3 1 UNK -0.5063 3 N 3.3773 1.5340 0.4275 N.4 1 UNK 0.2382 4 N1 -0.6856 -1.4968 -0.4065 N.pl3 1 UNK -0.3139 5 N2 -2.9557 1.9606 -1.1192 N.ar 1 UNK -0.2548 6 C 3.7064 0.2260 0.9948 C.3 1 UNK -0.0024 7 C1 2.8720 -0.8691 0.4169 C.ar 1 UNK 0.0401 8 C2 3.5938 1.5324 -1.0185 C.3 1 UNK -0.0345 9 C3 4.1753 2.5814 1.0634 C.3 1 UNK -0.0345 10 C4 1.4980 -0.6768 0.2736 C.ar 1 UNK -0.0288 11 C5 0.6994 -1.6886 -0.2661 C.ar 1 UNK 0.0320 12 C6 3.4526 -2.0740 0.0211 C.ar 1 UNK 0.1252 13 C7 3.2569 2.8837 -1.6256 C.3 1 UNK -0.0245 14 C8 3.9165 2.6368 2.5595 C.3 1 UNK -0.0245 15 C9 1.2850 -2.8943 -0.6614 C.ar 1 UNK -0.0371 16 C10 -1.4728 -0.3426 -0.6316 C.ar 1 UNK 0.0420 17 C11 2.6591 -3.0866 -0.5181 C.ar 1 UNK -0.0180 18 C12 -2.7849 -0.2394 -0.1505 C.ar 1 UNK 0.0216 19 C13 -3.5000 0.9461 -0.4210 C.ar 1 UNK 0.0741 20 C14 -0.9092 0.7011 -1.3515 C.ar 1 UNK -0.0218 21 C15 -3.3843 -1.2783 0.5816 C.ar 1 UNK -0.0494 22 C16 -4.8035 1.0481 0.0572 C.ar 1 UNK -0.0173 23 C17 -1.6866 1.8211 -1.5659 C.ar 1 UNK 0.0300 24 C18 -4.6895 -1.1495 1.0478 C.ar 1 UNK -0.0426 25 C19 -5.3996 0.0154 0.7851 C.ar 1 UNK 0.0430 26 H 5.3367 -1.6045 0.5118 H 1 UNK 0.2921 27 H1 2.3915 1.7258 0.6060 H 1 UNK 0.2037 28 H2 -1.2102 -2.3267 -0.3342 H 1 UNK 0.1522 29 H3 3.5458 0.2594 2.0522 H 1 UNK 0.0868 30 H4 4.7292 0.0160 0.7610 H 1 UNK 0.0868 31 H5 2.9713 0.7847 -1.4638 H 1 UNK 0.0812 32 H6 4.6264 1.3243 -1.2064 H 1 UNK 0.0812 33 H7 3.9207 3.5259 0.6299 H 1 UNK 0.0812 34 H8 5.2106 2.3612 0.9064 H 1 UNK 0.0812 35 H9 1.0699 0.2152 0.5670 H 1 UNK 0.0642 36 H10 2.2261 3.1081 -1.4467 H 1 UNK 0.0281 37 H11 3.4382 2.8563 -2.6798 H 1 UNK 0.0281 38 H12 3.8691 3.6385 -1.1779 H 1 UNK 0.0281 39 H13 2.8841 2.8564 2.7350 H 1 UNK 0.0281 40 H14 4.5233 3.4011 2.9984 H 1 UNK 0.0281 41 H15 4.1599 1.6920 2.9988 H 1 UNK 0.0281 42 H16 0.6992 -3.6444 -1.0604 H 1 UNK 0.0637 43 H17 3.0887 -3.9781 -0.8110 H 1 UNK 0.0655 44 H18 0.0555 0.6421 -1.7132 H 1 UNK 0.0651 45 H19 -2.8536 -2.1420 0.7748 H 1 UNK 0.0625 46 H20 -5.3427 1.9078 -0.1307 H 1 UNK 0.0653 47 H21 -1.2737 2.6012 -2.1007 H 1 UNK 0.0830 48 H22 -5.1269 -1.9144 1.5851 H 1 UNK 0.0632 @BOND 1 1 25 1 2 2 12 1 3 3 6 1 4 3 8 1 5 3 9 1 6 4 11 1 7 4 16 1 8 5 19 ar 9 5 23 ar 10 6 7 1 11 7 10 ar 12 7 12 ar 13 8 13 1 14 9 14 1 15 10 11 ar 16 11 15 ar 17 12 17 ar 18 15 17 ar 19 16 18 ar 20 16 20 ar 21 18 19 ar 22 18 21 ar 23 19 22 ar 24 20 23 ar 25 21 24 ar 26 22 25 ar 27 24 25 ar 28 2 26 1 29 3 27 1 30 4 28 1 31 6 29 1 32 6 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 13 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 17 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 23 47 1 50 24 48 1 @MOLECULE FDBD00479 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7706 -0.3904 0.2910 O.3 1 UNK -0.4475 2 O1 1.9333 -0.5355 0.0900 O.2 1 UNK -0.4331 3 O2 -3.9319 1.7184 0.5958 O.2 1 UNK -0.2244 4 O3 5.3794 0.0455 0.0866 O.2 1 UNK -0.3937 5 O4 4.2033 -1.7834 0.4178 O.2 1 UNK -0.1269 6 N -2.6168 -0.0556 -0.1588 N.am 1 UNK -0.1552 7 N1 -1.4478 0.5914 -0.2504 N.2 1 UNK -0.1791 8 N2 4.2621 -0.5436 0.1689 N.4 1 UNK 0.0427 9 C -2.7733 -1.4552 -0.3477 C.3 1 UNK 0.0753 10 C1 -4.2767 -1.6021 -0.3128 C.3 1 UNK 0.1118 11 C2 -3.7700 0.5513 0.2684 C.2 1 UNK 0.4227 12 C3 0.9402 0.3466 -0.1210 C.ar 1 UNK 0.1501 13 C4 -0.4176 -0.1688 -0.0625 C.2 1 UNK 0.0882 14 C5 1.3966 1.6005 -0.3586 C.ar 1 UNK -0.0125 15 C6 3.0831 0.1809 -0.0158 C.ar 1 UNK 0.2756 16 C7 2.8067 1.5000 -0.2910 C.ar 1 UNK 0.0084 17 H 6.1734 -0.4365 0.2098 H 1 UNK 0.3293 18 H1 -2.3087 -2.0097 0.4407 H 1 UNK 0.0520 19 H2 -2.3211 -1.8261 -1.2437 H 1 UNK 0.0520 20 H3 -4.6645 -1.7104 -1.3042 H 1 UNK 0.0714 21 H4 -4.5771 -2.4694 0.2371 H 1 UNK 0.0714 22 H5 -0.5645 -1.1711 0.1348 H 1 UNK 0.0883 23 H6 0.8365 2.4463 -0.5480 H 1 UNK 0.0656 24 H7 3.4897 2.2625 -0.4218 H 1 UNK 0.0673 @BOND 1 1 10 1 2 1 11 1 3 2 12 ar 4 2 15 ar 5 3 11 2 6 4 8 1 7 5 8 2 8 6 7 1 9 6 9 1 10 6 11 am 11 7 13 2 12 8 15 1 13 9 10 1 14 12 13 1 15 12 14 ar 16 14 16 ar 17 15 16 ar 18 4 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 13 22 1 24 14 23 1 25 16 24 1 @MOLECULE FDBD00480 124 129 0 0 0 SMALL USER_CHARGES @ATOM 1 C 15.8613 -12.9596 -0.5321 C.3 1 UNK 0.1349 2 C1 15.7581 -13.0961 -2.0649 C.3 1 UNK 0.0293 3 C2 17.1234 -13.4786 -2.6777 C.3 1 UNK -0.0281 4 N 18.1614 -13.6073 -1.6406 N.4 1 UNK 0.2356 5 C3 17.7813 -14.6240 -0.6446 C.3 1 UNK -0.0281 6 C4 16.4784 -14.2313 0.0848 C.3 1 UNK 0.0293 7 C5 13.7881 -9.6097 1.9302 C.ar 1 UNK 0.0753 8 C6 13.4936 -10.8254 1.2986 C.ar 1 UNK 0.0305 9 C7 12.1719 -11.2601 1.2864 C.ar 1 UNK 0.0774 10 C8 11.4509 -12.4665 0.7580 C.2 1 UNK 0.2504 11 C9 11.1546 -10.4840 1.8070 C.ar 1 UNK 0.1435 12 C10 8.2790 -9.4063 -1.1307 C.3 1 UNK 0.0236 13 C11 11.4440 -9.3358 2.5430 C.ar 1 UNK 0.0342 14 C12 12.7749 -8.9036 2.5996 C.ar 1 UNK 0.1347 15 C13 8.9287 -8.0230 -0.8630 C.3 1 UNK 0.1131 16 C14 10.1779 -8.1542 0.0418 C.3 1 UNK 0.0200 17 C15 12.5243 -7.5501 -0.8839 C.3 1 UNK 0.0091 18 C16 11.4634 -8.6558 -0.6686 C.3 1 UNK 0.0661 19 C17 13.9648 -8.1200 -0.8897 C.3 1 UNK 0.0661 20 O 14.0658 -9.3295 -1.6484 O.3 1 UNK -0.3909 21 C18 14.9985 -7.0699 -1.3595 C.3 1 UNK 0.0009 22 C19 16.3329 -7.1666 -0.6649 C.2 1 UNK -0.0787 23 C20 19.1447 -7.6039 0.5544 C.2 1 UNK 0.0115 24 C21 18.8319 -7.1644 -0.6700 C.2 1 UNK -0.0542 25 C22 17.5026 -7.1875 -1.3147 C.2 1 UNK -0.0649 26 C23 18.1388 -8.2764 1.3866 C.2 1 UNK 0.2441 27 C24 15.2027 -9.0673 1.8480 C.2 1 UNK 0.2131 28 C25 16.2365 -9.7778 1.0551 C.2 1 UNK 0.1049 29 N1 17.4663 -9.2883 0.8063 N.am 1 UNK -0.2772 30 O1 11.9158 -13.5677 0.5135 O.2 1 UNK -0.2836 31 C26 7.8130 -10.1271 0.1588 C.3 1 UNK 0.0854 32 C27 7.2423 -11.4948 -0.1384 C.2 1 UNK -0.0208 33 C28 7.7756 -12.6933 0.1458 C.2 1 UNK 0.0882 34 O2 8.9522 -12.9695 0.7696 O.2 1 UNK -0.4528 35 C29 10.0272 -12.0091 0.5856 C.3 1 UNK 0.3143 36 O3 9.8646 -10.9305 1.5489 O.3 1 UNK -0.4436 37 C30 10.0876 -11.5232 -0.8764 C.3 1 UNK 0.0210 38 C31 20.5353 -7.4002 1.0816 C.3 1 UNK -0.0348 39 O4 6.8693 -9.3267 0.8790 O.3 1 UNK -0.3753 40 C32 6.6519 -9.8776 2.1815 C.3 1 UNK 0.0372 41 C33 7.1244 -9.3157 -2.1474 C.3 1 UNK -0.0564 42 C34 12.2022 -6.7309 -2.1507 C.3 1 UNK -0.0577 43 C35 15.1163 -7.0374 -2.8973 C.3 1 UNK -0.0566 44 O5 7.9809 -7.1390 -0.2426 O.3 1 UNK -0.4608 45 O6 11.1733 -9.2932 -1.9167 O.3 1 UNK -0.3910 46 C36 7.2276 -6.4794 -1.1286 C.2 1 UNK 0.3042 47 C37 6.1622 -5.6132 -0.5241 C.3 1 UNK 0.0332 48 O7 7.3724 -6.5459 -2.3395 O.2 1 UNK -0.2512 49 O8 15.4728 -8.0234 2.4173 O.2 1 UNK -0.2851 50 O9 13.0845 -7.7558 3.3216 O.3 1 UNK -0.5056 51 C38 10.4460 -6.8453 0.8147 C.3 1 UNK -0.0567 52 O10 17.9647 -7.8970 2.5330 O.2 1 UNK -0.2702 53 C39 15.9224 -10.9576 0.5170 C.2 1 UNK 0.0801 54 C40 14.6144 -11.5630 0.6160 C.2 1 UNK 0.0924 55 N2 14.5550 -12.6963 0.0472 N.2 1 UNK -0.2554 56 N3 16.6410 -11.7795 -0.1767 N.pl3 1 UNK -0.3167 57 C41 19.4404 -13.9735 -2.2658 C.3 1 UNK -0.0295 58 C42 20.6073 -13.3328 -1.4897 C.3 1 UNK -0.0064 59 C43 21.9073 -13.4923 -2.2988 C.3 1 UNK -0.0578 60 C44 20.7732 -14.0177 -0.1200 C.3 1 UNK -0.0578 61 C45 10.3310 -8.5796 3.2626 C.3 1 UNK -0.0327 62 H 15.4375 -12.1630 -2.4788 H 1 UNK 0.0357 63 H1 15.0530 -13.8681 -2.2925 H 1 UNK 0.0357 64 H2 17.4178 -12.7200 -3.3725 H 1 UNK 0.0816 65 H3 17.0191 -14.4236 -3.1685 H 1 UNK 0.0816 66 H4 18.2589 -12.7110 -1.1636 H 1 UNK 0.2033 67 H5 18.5683 -14.7200 0.0740 H 1 UNK 0.0816 68 H6 17.6189 -15.5517 -1.1524 H 1 UNK 0.0816 69 H7 16.6962 -14.0495 1.1165 H 1 UNK 0.0357 70 H8 15.7771 -15.0333 -0.0147 H 1 UNK 0.0357 71 H9 9.0574 -10.0044 -1.5564 H 1 UNK 0.0362 72 H10 9.2321 -7.6193 -1.8063 H 1 UNK 0.0741 73 H11 9.9290 -8.9322 0.7329 H 1 UNK 0.0359 74 H12 12.4812 -6.8802 -0.0507 H 1 UNK 0.0348 75 H13 11.8828 -9.3751 0.0035 H 1 UNK 0.0600 76 H14 14.1982 -8.3667 0.1250 H 1 UNK 0.0602 77 H15 13.8603 -9.1459 -2.5784 H 1 UNK 0.2098 78 H16 14.6127 -6.1198 -1.0538 H 1 UNK 0.0365 79 H17 16.3450 -7.2194 0.3657 H 1 UNK 0.0576 80 H18 19.6045 -6.7651 -1.2256 H 1 UNK 0.0622 81 H19 17.4740 -7.2225 -2.3457 H 1 UNK 0.0615 82 H20 17.9528 -9.7447 0.0822 H 1 UNK 0.1553 83 H21 8.6760 -10.2672 0.7757 H 1 UNK 0.0645 84 H22 6.3294 -11.5089 -0.6195 H 1 UNK 0.0628 85 H23 7.2203 -13.5123 -0.1473 H 1 UNK 0.1022 86 H24 10.2073 -12.3641 -1.5271 H 1 UNK 0.0309 87 H25 10.9169 -10.8579 -0.9972 H 1 UNK 0.0309 88 H26 9.1805 -11.0103 -1.1196 H 1 UNK 0.0309 89 H27 21.1261 -6.8977 0.3445 H 1 UNK 0.0279 90 H28 20.9750 -8.3499 1.3044 H 1 UNK 0.0279 91 H29 20.4960 -6.8077 1.9717 H 1 UNK 0.0279 92 H30 5.9458 -9.2728 2.7112 H 1 UNK 0.0524 93 H31 7.5770 -9.8990 2.7187 H 1 UNK 0.0524 94 H32 6.2703 -10.8729 2.0886 H 1 UNK 0.0524 95 H33 6.3350 -8.7202 -1.7385 H 1 UNK 0.0234 96 H34 6.7572 -10.2983 -2.3586 H 1 UNK 0.0234 97 H35 7.4793 -8.8657 -3.0510 H 1 UNK 0.0234 98 H36 12.2362 -7.3709 -3.0075 H 1 UNK 0.0234 99 H37 12.9227 -5.9477 -2.2617 H 1 UNK 0.0234 100 H38 11.2243 -6.3059 -2.0615 H 1 UNK 0.0234 101 H39 15.5004 -7.9735 -3.2455 H 1 UNK 0.0236 102 H40 15.7796 -6.2496 -3.1876 H 1 UNK 0.0236 103 H41 14.1507 -6.8666 -3.3255 H 1 UNK 0.0236 104 H42 10.7927 -8.6451 -2.5299 H 1 UNK 0.2098 105 H43 6.1999 -5.6932 0.5422 H 1 UNK 0.0342 106 H44 5.2023 -5.9333 -0.8721 H 1 UNK 0.0342 107 H45 6.3245 -4.5953 -0.8113 H 1 UNK 0.0342 108 H46 13.9711 -7.4560 3.3674 H 1 UNK 0.2922 109 H47 10.6949 -6.0675 0.1234 H 1 UNK 0.0234 110 H48 11.2595 -6.9925 1.4940 H 1 UNK 0.0234 111 H49 9.5695 -6.5686 1.3625 H 1 UNK 0.0234 112 H50 17.5808 -11.6297 -0.4289 H 1 UNK 0.1484 113 H51 19.4534 -13.6247 -3.2773 H 1 UNK 0.0817 114 H52 19.5486 -15.0379 -2.2483 H 1 UNK 0.0817 115 H53 20.3974 -12.2945 -1.3389 H 1 UNK 0.0347 116 H54 22.1107 -14.5325 -2.4456 H 1 UNK 0.0234 117 H55 22.7176 -13.0424 -1.7641 H 1 UNK 0.0234 118 H56 21.7971 -13.0129 -3.2490 H 1 UNK 0.0234 119 H57 20.9834 -15.0569 -0.2640 H 1 UNK 0.0234 120 H58 19.8700 -13.9113 0.4437 H 1 UNK 0.0234 121 H59 21.5815 -13.5607 0.4117 H 1 UNK 0.0234 122 H60 9.3969 -9.0729 3.0925 H 1 UNK 0.0280 123 H61 10.2794 -7.5789 2.8874 H 1 UNK 0.0280 124 H62 10.5363 -8.5567 4.3125 H 1 UNK 0.0280 @BOND 1 1 2 1 2 1 56 1 3 2 3 1 4 3 4 1 5 5 4 1 6 4 57 1 7 6 5 1 8 1 6 1 9 8 7 ar 10 7 14 ar 11 54 8 1 12 8 9 ar 13 9 11 ar 14 9 10 1 15 10 30 2 16 11 13 ar 17 31 12 1 18 12 41 1 19 14 13 ar 20 13 61 1 21 14 50 1 22 12 15 1 23 15 44 1 24 15 16 1 25 16 51 1 26 17 18 1 27 17 42 1 28 16 18 1 29 18 45 1 30 19 17 1 31 19 20 1 32 21 19 1 33 21 43 1 34 22 21 1 35 23 24 2 36 23 38 1 37 24 25 1 38 25 22 2 39 26 23 1 40 26 52 2 41 7 27 1 42 28 27 1 43 27 49 2 44 28 29 1 45 29 26 am 46 31 39 1 47 32 31 1 48 33 32 2 49 34 33 1 50 35 34 1 51 10 35 1 52 35 36 1 53 35 37 1 54 11 36 1 55 39 40 1 56 44 46 1 57 46 47 1 58 46 48 2 59 53 28 2 60 54 53 1 61 55 54 2 62 55 1 1 63 56 53 1 64 57 58 1 65 58 59 1 66 58 60 1 67 2 62 1 68 2 63 1 69 3 64 1 70 3 65 1 71 4 66 1 72 5 67 1 73 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-0.3120 7 C5 19.8522 -5.9561 0.1879 C.2 1 UNK 0.0448 8 O 7.4227 -8.3687 -0.4129 O.3 1 UNK -0.4256 9 C6 6.2471 -7.6167 -0.4426 C.ar 1 UNK 0.1319 10 C7 18.5893 -6.6921 -0.1563 C.3 1 UNK -0.0013 11 O1 13.3631 -6.8481 1.1738 O.2 1 UNK -0.2752 12 O2 8.5553 -6.7194 0.6337 O.2 1 UNK -0.2500 13 O3 20.7941 -5.9838 -0.6481 O.co2 1 UNK -0.5495 14 C8 17.3811 -5.7355 -0.0904 C.3 1 UNK -0.0434 15 C9 18.3884 -7.8665 0.8225 C.3 1 UNK -0.0434 16 C10 15.8918 -7.6708 0.5415 C.3 1 UNK 0.0232 17 O4 19.9080 -5.3431 1.2882 O.co2 1 UNK -0.5495 18 C11 16.0902 -6.5006 -0.4430 C.3 1 UNK -0.0339 19 C12 17.0975 -8.6280 0.4628 C.3 1 UNK -0.0339 20 C13 9.4375 -9.9872 0.9906 C.3 1 UNK 0.0607 21 C14 12.3948 -10.1224 0.6984 C.3 1 UNK -0.0390 22 C15 12.2483 -8.8363 -1.3848 C.3 1 UNK -0.0390 23 O5 8.3640 -10.7265 0.4044 O.3 1 UNK -0.3767 24 O6 5.6201 -11.2053 0.6816 O.3 1 UNK -0.3807 25 C16 6.5608 -12.2764 0.8032 C.3 1 UNK 0.0706 26 C17 7.8973 -11.7158 1.3232 C.3 1 UNK 0.0710 27 C18 4.3840 -11.7085 0.1692 C.3 1 UNK 0.0365 28 C19 13.1142 -10.9384 -0.3928 C.3 1 UNK -0.0521 29 C20 13.0322 -10.1245 -1.7003 C.3 1 UNK -0.0521 30 C21 6.2794 -6.2501 -0.7507 C.ar 1 UNK -0.0190 31 C22 5.1082 -5.4859 -0.7817 C.ar 1 UNK -0.0548 32 C23 5.0283 -8.2470 -0.1713 C.ar 1 UNK -0.0158 33 C24 3.9004 -6.1273 -0.5035 C.ar 1 UNK -0.0439 34 C25 3.8615 -7.4823 -0.2051 C.ar 1 UNK -0.0407 35 C26 2.5170 -5.4992 -0.4798 C.3 1 UNK -0.0271 36 C27 1.5885 -6.6874 -0.1168 C.3 1 UNK -0.0450 37 C28 2.4465 -7.9670 0.0617 C.3 1 UNK -0.0270 38 H 9.9088 -9.0337 -0.8825 H 1 UNK 0.0437 39 H1 10.9725 -8.0283 1.7176 H 1 UNK 0.0284 40 H2 10.9625 -7.0109 0.2768 H 1 UNK 0.0284 41 H3 14.7399 -9.2479 -0.2990 H 1 UNK 0.1490 42 H4 18.6690 -7.0751 -1.1522 H 1 UNK 0.0360 43 H5 17.5222 -4.9363 -0.7878 H 1 UNK 0.0272 44 H6 17.2977 -5.3390 0.8999 H 1 UNK 0.0272 45 H7 18.3119 -7.4885 1.8206 H 1 UNK 0.0272 46 H8 19.2233 -8.5321 0.7532 H 1 UNK 0.0272 47 H9 15.8072 -7.2830 1.5351 H 1 UNK 0.0498 48 H10 16.1649 -6.8833 -1.4394 H 1 UNK 0.0283 49 H11 15.2550 -5.8353 -0.3743 H 1 UNK 0.0283 50 H12 16.9568 -9.4349 1.1513 H 1 UNK 0.0283 51 H13 17.1791 -9.0147 -0.5315 H 1 UNK 0.0283 52 H14 9.1657 -9.6846 1.9803 H 1 UNK 0.0568 53 H15 10.3136 -10.5997 1.0375 H 1 UNK 0.0568 54 H16 11.4235 -10.5295 0.8876 H 1 UNK 0.0275 55 H17 12.9332 -10.1438 1.6228 H 1 UNK 0.0275 56 H18 12.7164 -7.9929 -1.8480 H 1 UNK 0.0275 57 H19 11.2461 -8.8854 -1.7564 H 1 UNK 0.0275 58 H20 6.7111 -12.7318 -0.1533 H 1 UNK 0.0582 59 H21 6.1865 -13.0093 1.4871 H 1 UNK 0.0582 60 H22 8.6151 -12.5058 1.3979 H 1 UNK 0.0583 61 H23 7.7597 -11.2805 2.2909 H 1 UNK 0.0583 62 H24 3.6821 -10.9059 0.0791 H 1 UNK 0.0524 63 H25 3.9957 -12.4485 0.8374 H 1 UNK 0.0524 64 H26 4.5489 -12.1477 -0.7925 H 1 UNK 0.0524 65 H27 12.6325 -11.8854 -0.5197 H 1 UNK 0.0266 66 H28 14.1333 -11.1194 -0.1216 H 1 UNK 0.0266 67 H29 12.5223 -10.6893 -2.4526 H 1 UNK 0.0266 68 H30 14.0106 -9.8942 -2.0671 H 1 UNK 0.0266 69 H31 7.1840 -5.7991 -0.9586 H 1 UNK 0.0654 70 H32 5.1364 -4.4784 -1.0036 H 1 UNK 0.0622 71 H33 4.9927 -9.2546 0.0489 H 1 UNK 0.0657 72 H34 2.2640 -5.0943 -1.4374 H 1 UNK 0.0313 73 H35 2.4403 -4.6838 0.2088 H 1 UNK 0.0313 74 H36 0.8778 -6.8394 -0.9021 H 1 UNK 0.0272 75 H37 1.0682 -6.4729 0.7932 H 1 UNK 0.0272 76 H38 2.3552 -8.3537 1.0552 H 1 UNK 0.0313 77 H39 2.1485 -8.7636 -0.5875 H 1 UNK 0.0313 @BOND 1 3 1 1 2 4 2 1 3 4 5 1 4 20 4 1 5 5 3 1 6 1 6 am 7 2 8 1 8 8 9 1 9 9 30 ar 10 10 7 1 11 14 10 1 12 15 10 1 13 1 11 2 14 2 12 2 15 7 13 ar 16 18 14 1 17 19 15 1 18 6 16 1 19 7 17 ar 20 16 18 1 21 16 19 1 22 3 21 1 23 3 22 1 24 23 20 1 25 25 24 1 26 26 25 1 27 26 23 1 28 24 27 1 29 21 28 1 30 28 29 1 31 29 22 1 32 30 31 ar 33 9 32 ar 34 31 33 ar 35 32 34 ar 36 34 33 ar 37 33 35 1 38 35 36 1 39 34 37 1 40 37 36 1 41 4 38 1 42 5 39 1 43 5 40 1 44 6 41 1 45 10 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 25 58 1 62 25 59 1 63 26 60 1 64 26 61 1 65 27 62 1 66 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-2.6947 H 1 UNK 0.0231 19 H7 -0.8076 -0.1246 -2.2609 H 1 UNK 0.0231 20 H8 2.0156 -2.3005 -0.5838 H 1 UNK 0.0434 21 H9 3.0435 -1.2211 0.3280 H 1 UNK 0.0434 22 H10 2.7194 -0.9017 -1.3590 H 1 UNK 0.0434 @BOND 1 1 5 1 2 1 9 1 3 2 7 2 4 3 9 2 5 4 7 am 6 4 9 am 7 4 11 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 10 1 12 6 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBD00483 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 10.7080 -2.9940 -1.0217 C.2 1 UNK -0.0493 2 N 7.8964 -6.8369 -0.2620 N.4 1 UNK 0.2394 3 C1 7.6607 -4.9552 1.4114 C.3 1 UNK 0.0498 4 C2 7.7486 -3.4209 1.5243 C.3 1 UNK 0.1491 5 C3 7.7951 -5.3747 -0.0743 C.3 1 UNK 0.0554 6 C4 6.3054 -5.3856 2.0048 C.3 1 UNK -0.0316 7 C5 6.6153 -2.7765 0.7717 C.2 1 UNK 0.1939 8 C6 9.0593 -2.9852 0.9288 C.2 1 UNK -0.0829 9 O 7.6713 -3.0282 2.8993 O.3 1 UNK -0.3765 10 C7 8.9559 -4.7136 -0.7783 C.2 1 UNK 0.2382 11 C8 5.0985 -4.6678 1.3571 C.3 1 UNK 0.0174 12 C9 5.4073 -3.3513 0.6913 C.2 1 UNK -0.0081 13 O1 6.8317 -1.6588 0.1901 O.2 1 UNK -0.2890 14 C10 9.5578 -3.6068 -0.3160 C.1 1 UNK -0.1213 15 O2 9.7030 -2.1132 1.4900 O.3 1 UNK -0.8242 16 O3 9.3645 -5.2646 -1.8558 O.2 1 UNK -0.2782 17 C11 4.4245 -5.6259 0.3494 C.3 1 UNK 0.0890 18 C12 4.2985 -2.7307 -0.0551 C.2 1 UNK -0.1226 19 C13 3.2343 -4.9895 -0.3864 C.ar 1 UNK 0.0094 20 O4 4.0205 -6.7909 1.0778 O.3 1 UNK -0.3865 21 C14 3.1427 -3.5961 -0.5068 C.ar 1 UNK 0.0109 22 O5 4.3138 -1.5371 -0.3095 O.3 1 UNK -0.8283 23 C15 2.2336 -5.7906 -0.9535 C.ar 1 UNK 0.0474 24 C16 1.9936 -3.0129 -1.0545 C.ar 1 UNK 0.1234 25 C17 1.0868 -5.2062 -1.4947 C.ar 1 UNK -0.0396 26 Cl 2.3807 -7.5354 -1.0195 Cl 1 UNK -0.0832 27 C18 0.9567 -3.8176 -1.5292 C.ar 1 UNK -0.0182 28 O6 1.8714 -1.6300 -1.1309 O.3 1 UNK -0.5062 29 C19 6.6760 -7.5737 0.0946 C.3 1 UNK -0.0426 30 C20 9.0732 -7.4410 0.3832 C.3 1 UNK -0.0426 31 O7 11.1804 -1.9486 -0.6058 O.3 1 UNK -0.8122 32 N1 11.2302 -3.5814 -2.1140 N.pl3 1 UNK -0.3682 33 H 8.0204 -6.9338 -1.2698 H 1 UNK 0.2035 34 H1 8.4518 -5.4343 1.9494 H 1 UNK 0.0396 35 H2 6.8834 -5.0334 -0.5183 H 1 UNK 0.0946 36 H3 6.3085 -5.1670 3.0522 H 1 UNK 0.0278 37 H4 6.1928 -6.4320 1.8117 H 1 UNK 0.0278 38 H5 6.8222 -3.3151 3.2702 H 1 UNK 0.2112 39 H6 4.4422 -4.4159 2.1638 H 1 UNK 0.0378 40 H7 5.1246 -5.8749 -0.4206 H 1 UNK 0.0650 41 H8 3.3876 -6.5375 1.7678 H 1 UNK 0.2103 42 H9 0.3333 -5.8031 -1.8702 H 1 UNK 0.0633 43 H10 0.0971 -3.3871 -1.9043 H 1 UNK 0.0655 44 H11 2.5616 -1.0805 -0.8151 H 1 UNK 0.2922 45 H12 6.5084 -7.4972 1.1486 H 1 UNK 0.0778 46 H13 6.7893 -8.6030 -0.1748 H 1 UNK 0.0778 47 H14 5.8418 -7.1573 -0.4304 H 1 UNK 0.0778 48 H15 8.9791 -7.3583 1.4458 H 1 UNK 0.0778 49 H16 9.9572 -6.9304 0.0626 H 1 UNK 0.0778 50 H17 9.1389 -8.4735 0.1102 H 1 UNK 0.0778 51 H18 11.9943 -3.1682 -2.5774 H 1 UNK 0.1414 52 H19 10.8482 -4.4243 -2.4498 H 1 UNK 0.1414 @BOND 1 1 31 0 2 1 32 1 3 2 29 1 4 2 30 1 5 4 3 1 6 5 3 1 7 3 6 1 8 4 7 1 9 8 4 1 10 4 9 1 11 5 2 1 12 10 5 1 13 6 11 1 14 7 12 0 15 7 13 2 16 14 8 2 17 8 15 0 18 14 10 0 19 10 16 2 20 12 11 1 21 11 17 1 22 12 18 2 23 14 1 2 24 17 19 1 25 17 20 1 26 18 21 1 27 18 22 0 28 19 21 ar 29 19 23 ar 30 21 24 ar 31 23 25 ar 32 23 26 1 33 24 27 ar 34 24 28 1 35 25 27 ar 36 2 33 1 37 3 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 9 38 1 42 11 39 1 43 17 40 1 44 20 41 1 45 25 42 1 46 27 43 1 47 28 44 1 48 29 45 1 49 29 46 1 50 29 47 1 51 30 48 1 52 30 49 1 53 30 50 1 54 32 51 1 55 32 52 1 @MOLECULE FDBD00484 70 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8276 0.2486 -1.0418 O.2 1 UNK -0.2699 2 N 6.4576 0.2661 -0.6555 N.4 1 UNK 0.2460 3 N1 8.5148 -0.1616 1.3305 N.4 1 UNK 0.2405 4 N2 -0.1066 -1.8326 -0.2329 N.am 1 UNK -0.2814 5 N3 -4.9447 -1.8876 -0.2704 N.pl3 1 UNK -0.2833 6 N4 -4.3746 0.3576 0.1045 N.ar 1 UNK -0.2142 7 N5 -6.6079 -0.2578 -0.5599 N.ar 1 UNK -0.2226 8 N6 -2.8521 4.8337 0.2988 N.ar 1 UNK -0.2626 9 C 6.1553 0.3240 0.7799 C.3 1 UNK 0.0098 10 C1 7.8492 0.6633 -0.9021 C.3 1 UNK 0.0098 11 C2 7.1228 -0.5578 1.5768 C.3 1 UNK 0.0092 12 C3 8.8175 -0.2175 -0.1048 C.3 1 UNK 0.0092 13 C4 5.5353 1.1080 -1.4148 C.3 1 UNK -0.0055 14 C5 9.4364 -1.0051 2.0887 C.3 1 UNK -0.0427 15 C6 4.1042 0.6761 -1.2347 C.ar 1 UNK -0.0029 16 C7 3.7827 -0.6720 -1.3051 C.ar 1 UNK -0.0528 17 C8 3.1263 1.6331 -1.0017 C.ar 1 UNK -0.0528 18 C9 2.4565 -1.0715 -1.1393 C.ar 1 UNK -0.0492 19 C10 1.8002 1.2338 -0.8357 C.ar 1 UNK -0.0492 20 C11 1.4653 -0.1185 -0.9046 C.ar 1 UNK 0.0370 21 C12 0.0830 -0.5355 -0.7298 C.2 1 UNK 0.2483 22 C13 -1.3242 -2.5126 0.0151 C.ar 1 UNK 0.0354 23 C14 -3.7215 -2.5414 -0.0031 C.ar 1 UNK 0.0383 24 C15 -2.5228 -1.8710 -0.2463 C.ar 1 UNK -0.0190 25 C16 -3.7034 -3.8430 0.4979 C.ar 1 UNK -0.0291 26 C17 -1.2879 -3.8040 0.5124 C.ar 1 UNK -0.0401 27 C18 -2.4866 -4.4744 0.7558 C.ar 1 UNK -0.0553 28 C19 -4.9723 -4.5838 0.7689 C.3 1 UNK -0.0380 29 C20 -5.3266 -0.5337 -0.2407 C.ar 1 UNK 0.2200 30 C21 -4.7751 1.6458 0.1230 C.ar 1 UNK 0.0775 31 C22 -3.7560 2.5992 0.4912 C.ar 1 UNK 0.0186 32 C23 -6.0569 2.0547 -0.1837 C.ar 1 UNK -0.0174 33 C24 -6.9398 1.0495 -0.5211 C.ar 1 UNK 0.0332 34 C25 -2.7243 2.2490 1.3556 C.ar 1 UNK -0.0497 35 C26 -3.7742 3.8929 -0.0052 C.ar 1 UNK 0.0367 36 C27 -1.7569 3.1894 1.6923 C.ar 1 UNK -0.0430 37 C28 -1.8648 4.4564 1.1418 C.ar 1 UNK 0.0276 38 H 6.3371 -0.6964 -0.9708 H 1 UNK 0.2041 39 H1 8.6358 0.8005 1.6470 H 1 UNK 0.2035 40 H2 0.7141 -2.3370 -0.0297 H 1 UNK 0.1551 41 H3 -5.6724 -2.4987 -0.5278 H 1 UNK 0.1550 42 H4 5.1546 -0.0185 0.9416 H 1 UNK 0.0868 43 H5 6.2614 1.3357 1.1118 H 1 UNK 0.0868 44 H6 7.9800 1.6836 -0.6076 H 1 UNK 0.0868 45 H7 8.0591 0.5461 -1.9447 H 1 UNK 0.0868 46 H8 6.9094 -0.4580 2.6205 H 1 UNK 0.0868 47 H9 6.9958 -1.5736 1.2654 H 1 UNK 0.0868 48 H10 8.7299 -1.2291 -0.4423 H 1 UNK 0.0868 49 H11 9.8133 0.1426 -0.2587 H 1 UNK 0.0868 50 H12 5.7869 1.0479 -2.4531 H 1 UNK 0.0867 51 H13 5.6273 2.1109 -1.0534 H 1 UNK 0.0867 52 H14 9.3291 -2.0224 1.7749 H 1 UNK 0.0778 53 H15 9.2135 -0.9284 3.1324 H 1 UNK 0.0778 54 H16 10.4414 -0.6821 1.9140 H 1 UNK 0.0778 55 H17 4.5192 -1.3737 -1.4788 H 1 UNK 0.0622 56 H18 3.3784 2.6326 -0.9517 H 1 UNK 0.0622 57 H19 2.2087 -2.0720 -1.1903 H 1 UNK 0.0625 58 H20 1.0669 1.9388 -0.6619 H 1 UNK 0.0625 59 H21 -2.5293 -0.9078 -0.6168 H 1 UNK 0.0655 60 H22 -0.3843 -4.2655 0.7009 H 1 UNK 0.0636 61 H23 -2.4733 -5.4374 1.1266 H 1 UNK 0.0621 62 H24 -5.8077 -3.9634 0.5197 H 1 UNK 0.0278 63 H25 -5.0185 -4.8448 1.8056 H 1 UNK 0.0278 64 H26 -4.9994 -5.4738 0.1755 H 1 UNK 0.0278 65 H27 -6.3369 3.0477 -0.1621 H 1 UNK 0.0654 66 H28 -7.9094 1.3125 -0.7573 H 1 UNK 0.0831 67 H29 -2.6769 1.2947 1.7457 H 1 UNK 0.0625 68 H30 -4.5391 4.1544 -0.6467 H 1 UNK 0.0836 69 H31 -0.9829 2.9512 2.3320 H 1 UNK 0.0633 70 H32 -1.1473 5.1551 1.3906 H 1 UNK 0.0829 @BOND 1 1 21 2 2 2 9 1 3 2 10 1 4 2 13 1 5 3 11 1 6 3 12 1 7 3 14 1 8 4 21 am 9 4 22 1 10 5 23 1 11 5 29 1 12 6 29 ar 13 6 30 ar 14 7 29 ar 15 7 33 ar 16 8 35 ar 17 8 37 ar 18 9 11 1 19 10 12 1 20 13 15 1 21 15 16 ar 22 15 17 ar 23 16 18 ar 24 17 19 ar 25 18 20 ar 26 19 20 ar 27 20 21 1 28 22 24 ar 29 22 26 ar 30 23 24 ar 31 23 25 ar 32 25 27 ar 33 25 28 1 34 26 27 ar 35 30 31 1 36 30 32 ar 37 31 34 ar 38 31 35 ar 39 32 33 ar 40 34 36 ar 41 36 37 ar 42 2 38 1 43 3 39 1 44 4 40 1 45 5 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 11 47 1 52 12 48 1 53 12 49 1 54 13 50 1 55 13 51 1 56 14 52 1 57 14 53 1 58 14 54 1 59 16 55 1 60 17 56 1 61 18 57 1 62 19 58 1 63 24 59 1 64 26 60 1 65 27 61 1 66 28 62 1 67 28 63 1 68 28 64 1 69 32 65 1 70 33 66 1 71 34 67 1 72 35 68 1 73 36 69 1 74 37 70 1 @MOLECULE FDBD00485 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3375 0.0962 -1.2736 F 1 UNK -0.2377 2 O 2.9861 -0.2426 -1.8148 O.3 1 UNK -0.3778 3 O1 -0.2973 2.2020 1.4631 O.3 1 UNK -0.3886 4 O2 3.7761 -2.6450 -0.9762 O.3 1 UNK -0.3885 5 O3 5.2960 -0.0665 0.4995 O.2 1 UNK -0.2918 6 O4 5.6151 2.3657 -0.7588 O.3 1 UNK -0.3874 7 O5 -6.1940 0.1425 -1.6319 O.2 1 UNK -0.2879 8 C 1.8115 0.1441 0.3050 C.3 1 UNK 0.0119 9 C1 0.9009 -1.0723 0.0220 C.3 1 UNK -0.0242 10 C2 -0.4911 -0.9496 0.6589 C.3 1 UNK 0.0004 11 C3 -1.2080 0.3235 0.0891 C.3 1 UNK 0.1526 12 C4 3.1071 -0.3467 -0.3999 C.3 1 UNK 0.1570 13 C5 1.1313 1.3799 -0.3167 C.3 1 UNK -0.0150 14 C6 1.7734 -2.2789 0.3781 C.3 1 UNK -0.0199 15 C7 -0.3159 1.5986 0.1799 C.3 1 UNK 0.0910 16 C8 3.2109 -1.8281 0.0382 C.3 1 UNK 0.0917 17 C9 -2.6837 0.4614 0.6361 C.3 1 UNK 0.0443 18 C10 -1.3170 -2.2209 0.3867 C.3 1 UNK -0.0432 19 C11 2.1030 0.3682 1.8148 C.3 1 UNK -0.0561 20 C12 -2.7475 -2.1032 0.8987 C.3 1 UNK -0.0301 21 C13 -3.4029 -0.8625 0.3475 C.2 1 UNK -0.0532 22 C14 4.3330 0.4498 -0.0657 C.2 1 UNK 0.1927 23 C15 -2.7837 0.7302 2.1550 C.3 1 UNK -0.0493 24 C16 -3.3877 1.6279 -0.0417 C.2 1 UNK -0.0674 25 C17 -4.5253 -0.9583 -0.3822 C.2 1 UNK -0.0148 26 C18 4.3119 1.9108 -0.4616 C.3 1 UNK 0.1053 27 C19 -4.5047 1.5388 -0.7703 C.2 1 UNK -0.0180 28 C20 -5.1598 0.2347 -0.9792 C.2 1 UNK 0.1787 29 H 2.2063 -0.7383 -2.1100 H 1 UNK 0.2109 30 H1 -1.2075 2.3370 1.7701 H 1 UNK 0.2099 31 H2 4.6767 -2.3420 -1.1709 H 1 UNK 0.2099 32 H3 5.5813 3.3020 -1.0098 H 1 UNK 0.2100 33 H4 0.5908 -1.1690 -0.9975 H 1 UNK 0.0312 34 H5 -0.3946 -0.8458 1.7195 H 1 UNK 0.0336 35 H6 1.1103 1.2569 -1.3794 H 1 UNK 0.0297 36 H7 1.7000 2.2363 -0.0200 H 1 UNK 0.0297 37 H8 1.4962 -3.1318 -0.2055 H 1 UNK 0.0294 38 H9 1.6688 -2.5693 1.4026 H 1 UNK 0.0294 39 H10 -0.7971 2.2799 -0.4903 H 1 UNK 0.0626 40 H11 3.8618 -1.9253 0.8819 H 1 UNK 0.0627 41 H12 -0.8446 -3.0486 0.8732 H 1 UNK 0.0272 42 H13 -1.3597 -2.3623 -0.6731 H 1 UNK 0.0272 43 H14 2.5740 -0.5028 2.2202 H 1 UNK 0.0236 44 H15 1.1843 0.5504 2.3322 H 1 UNK 0.0236 45 H16 2.7514 1.2113 1.9316 H 1 UNK 0.0236 46 H17 -2.7362 -2.0508 1.9674 H 1 UNK 0.0310 47 H18 -3.3023 -2.9602 0.5783 H 1 UNK 0.0310 48 H19 -2.3028 -0.0620 2.6898 H 1 UNK 0.0242 49 H20 -3.8135 0.7802 2.4413 H 1 UNK 0.0242 50 H21 -2.3040 1.6585 2.3853 H 1 UNK 0.0242 51 H22 -2.9684 2.5642 0.0704 H 1 UNK 0.0583 52 H23 -4.9543 -1.8853 -0.5294 H 1 UNK 0.0656 53 H24 3.6920 2.0318 -1.3253 H 1 UNK 0.0637 54 H25 3.9255 2.4833 0.3556 H 1 UNK 0.0637 55 H26 -4.9117 2.3893 -1.1898 H 1 UNK 0.0653 @BOND 1 1 11 1 2 2 12 1 3 3 15 1 4 4 16 1 5 5 22 2 6 6 26 1 7 7 28 2 8 8 9 1 9 8 12 1 10 8 13 1 11 8 19 1 12 9 10 1 13 9 14 1 14 10 11 1 15 10 18 1 16 11 15 1 17 11 17 1 18 12 16 1 19 12 22 1 20 13 15 1 21 14 16 1 22 17 21 1 23 17 23 1 24 17 24 1 25 18 20 1 26 20 21 1 27 21 25 2 28 22 26 1 29 24 27 2 30 25 28 1 31 27 28 1 32 2 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 9 33 1 37 10 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 26 53 1 57 26 54 1 58 27 55 1 @MOLECULE FDBD00486 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0357 0.9647 0.3928 O.3 1 UNK -0.3883 2 O1 -4.0970 1.3891 -0.2984 O.3 1 UNK -0.4641 3 O2 -5.9836 0.1686 -0.3883 O.2 1 UNK -0.2508 4 C 1.8700 -0.7513 -0.2511 C.3 1 UNK -0.0298 5 C1 2.6073 0.5162 0.2331 C.3 1 UNK -0.0004 6 C2 0.4238 -0.8385 0.2556 C.3 1 UNK -0.0342 7 C3 -0.3597 0.4178 -0.2392 C.3 1 UNK -0.0292 8 C4 -1.8646 0.3770 0.2045 C.3 1 UNK 0.0085 9 C5 4.0371 0.2508 -0.3324 C.3 1 UNK 0.0689 10 C6 1.8543 1.7381 -0.3207 C.3 1 UNK -0.0445 11 C7 0.3741 1.7400 0.1044 C.3 1 UNK -0.0487 12 C8 2.8331 -1.8803 0.1005 C.3 1 UNK -0.0468 13 C9 -2.4875 -0.9436 -0.3089 C.3 1 UNK -0.0222 14 C10 -0.2581 -2.1303 -0.2198 C.3 1 UNK -0.0494 15 C11 4.2335 -1.2719 -0.0989 C.3 1 UNK -0.0235 16 C12 -1.7307 -2.1852 0.1771 C.3 1 UNK -0.0488 17 C13 2.6796 0.6350 1.7839 C.3 1 UNK -0.0567 18 C14 -2.6675 1.4948 -0.4812 C.3 1 UNK 0.0983 19 C15 -2.0101 0.5375 1.7376 C.3 1 UNK -0.0559 20 C16 -3.9692 -1.0347 0.0322 C.3 1 UNK 0.0484 21 C17 4.2402 0.5947 -1.8132 C.3 1 UNK -0.0356 22 C18 -4.7605 0.2114 -0.2695 C.2 1 UNK 0.3074 23 H 4.9445 0.7759 1.3399 H 1 UNK 0.2102 24 H1 1.6696 -0.7798 -1.3018 H 1 UNK 0.0310 25 H2 0.4278 -0.8616 1.3253 H 1 UNK 0.0306 26 H3 -0.3808 0.3893 -1.3086 H 1 UNK 0.0310 27 H4 1.9075 1.7224 -1.3893 H 1 UNK 0.0272 28 H5 2.3146 2.6193 0.0749 H 1 UNK 0.0272 29 H6 0.3239 1.8922 1.1623 H 1 UNK 0.0268 30 H7 -0.1121 2.5245 -0.4370 H 1 UNK 0.0268 31 H8 2.6884 -2.7169 -0.5507 H 1 UNK 0.0269 32 H9 2.6864 -2.2437 1.0961 H 1 UNK 0.0269 33 H10 -2.3938 -0.9235 -1.3746 H 1 UNK 0.0312 34 H11 0.2474 -2.9669 0.2154 H 1 UNK 0.0268 35 H12 -0.2049 -2.1555 -1.2882 H 1 UNK 0.0268 36 H13 4.8330 -1.4359 0.7721 H 1 UNK 0.0293 37 H14 4.7321 -1.7248 -0.9303 H 1 UNK 0.0293 38 H15 -2.1759 -3.0562 -0.2565 H 1 UNK 0.0268 39 H16 -1.7907 -2.2197 1.2449 H 1 UNK 0.0268 40 H17 3.2016 -0.2098 2.1824 H 1 UNK 0.0236 41 H18 1.6884 0.6640 2.1860 H 1 UNK 0.0236 42 H19 3.1984 1.5324 2.0491 H 1 UNK 0.0236 43 H20 -2.3458 2.4338 -0.0816 H 1 UNK 0.0703 44 H21 -2.4827 1.4088 -1.5316 H 1 UNK 0.0703 45 H22 -1.4565 -0.2338 2.2311 H 1 UNK 0.0236 46 H23 -3.0429 0.4637 2.0075 H 1 UNK 0.0236 47 H24 -1.6315 1.4935 2.0337 H 1 UNK 0.0236 48 H25 -4.0587 -1.2417 1.0782 H 1 UNK 0.0380 49 H26 -4.3753 -1.8085 -0.5853 H 1 UNK 0.0380 50 H27 4.1017 1.6458 -1.9575 H 1 UNK 0.0257 51 H28 3.5294 0.0567 -2.4050 H 1 UNK 0.0257 52 H29 5.2312 0.3214 -2.1102 H 1 UNK 0.0257 @BOND 1 1 9 1 2 2 18 1 3 2 22 1 4 3 22 2 5 4 5 1 6 4 6 1 7 4 12 1 8 5 9 1 9 5 10 1 10 5 17 1 11 6 7 1 12 6 14 1 13 7 8 1 14 7 11 1 15 8 13 1 16 8 18 1 17 8 19 1 18 9 15 1 19 9 21 1 20 10 11 1 21 12 15 1 22 13 16 1 23 13 20 1 24 14 16 1 25 20 22 1 26 1 23 1 27 4 24 1 28 6 25 1 29 7 26 1 30 10 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 21 52 1 @MOLECULE FDBD00487 66 68 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0592 0.7450 1.9466 O.3 1 UNK -0.4559 2 O1 -5.0901 0.5242 0.5870 O.3 1 UNK -0.4646 3 O2 -0.7228 1.0110 3.4001 O.2 1 UNK -0.2452 4 O3 -4.7308 -0.1161 -1.6085 O.2 1 UNK -0.2452 5 O4 0.5552 -3.9528 -2.3057 O.2 1 UNK -0.3961 6 O5 0.5748 -1.8129 -2.7954 O.2 1 UNK -0.1300 7 N -1.4356 2.6807 -0.8263 N.pl3 1 UNK -0.3207 8 N1 3.2915 -0.9805 1.5624 N.4 1 UNK 0.2387 9 N2 0.2159 -2.7688 -2.0659 N.4 1 UNK 0.0060 10 C -2.2096 0.4750 0.7747 C.3 1 UNK 0.0507 11 C1 -0.9749 1.3356 1.0660 C.2 1 UNK 0.0652 12 C2 -3.0666 1.0285 -0.3683 C.2 1 UNK 0.0651 13 C3 -1.7902 -0.9334 0.4645 C.ar 1 UNK -0.0329 14 C4 -0.6376 2.3712 0.2639 C.2 1 UNK 0.0157 15 C5 -2.6417 2.0668 -1.1229 C.2 1 UNK 0.0157 16 C6 -0.2230 1.0160 2.2903 C.2 1 UNK 0.3377 17 C7 -0.9895 -1.1944 -0.6474 C.ar 1 UNK -0.0275 18 C8 -2.2014 -1.9806 1.2890 C.ar 1 UNK -0.0575 19 C9 0.5702 3.2519 0.4379 C.3 1 UNK -0.0260 20 C10 -4.3856 0.4052 -0.5641 C.2 1 UNK 0.3373 21 C11 -3.3793 2.6517 -2.2971 C.3 1 UNK -0.0260 22 C12 3.3154 0.1377 2.4936 C.3 1 UNK 0.0033 23 C13 1.9229 0.4125 3.0384 C.3 1 UNK 0.1323 24 C14 -0.5997 -2.5025 -0.9345 C.ar 1 UNK 0.1219 25 C15 -1.8118 -3.2888 1.0019 C.ar 1 UNK -0.0593 26 C16 4.4626 -0.9480 0.6831 C.3 1 UNK -0.0061 27 C17 -1.0109 -3.5497 -0.1099 C.ar 1 UNK -0.0316 28 C18 4.3178 0.0812 -0.4062 C.ar 1 UNK -0.0029 29 C19 3.2364 -2.2544 2.2837 C.3 1 UNK -0.0427 30 C20 5.4490 0.7101 -0.9264 C.ar 1 UNK -0.0535 31 C21 3.0524 0.4062 -0.8951 C.ar 1 UNK -0.0535 32 C22 -6.4054 -0.0394 0.5546 C.3 1 UNK 0.0820 33 C23 5.3150 1.6636 -1.9355 C.ar 1 UNK -0.0613 34 C24 2.9185 1.3597 -1.9043 C.ar 1 UNK -0.0613 35 C25 4.0497 1.9885 -2.4245 C.ar 1 UNK -0.0617 36 H 1.0932 -4.1447 -3.0485 H 1 UNK 0.3292 37 H1 -1.1224 3.3887 -1.4345 H 1 UNK 0.1516 38 H2 2.4523 -0.8953 0.9889 H 1 UNK 0.2035 39 H3 -2.8165 0.4924 1.6557 H 1 UNK 0.0451 40 H4 -0.6855 -0.4197 -1.2576 H 1 UNK 0.0643 41 H5 -2.7940 -1.7875 2.1116 H 1 UNK 0.0621 42 H6 0.5892 3.9885 -0.3379 H 1 UNK 0.0290 43 H7 1.4570 2.6555 0.3853 H 1 UNK 0.0290 44 H8 0.5231 3.7379 1.3900 H 1 UNK 0.0290 45 H9 -2.8130 3.4622 -2.7062 H 1 UNK 0.0290 46 H10 -4.3346 3.0107 -1.9754 H 1 UNK 0.0290 47 H11 -3.5147 1.8981 -3.0445 H 1 UNK 0.0290 48 H12 3.6727 1.0096 1.9866 H 1 UNK 0.0848 49 H13 3.9621 -0.1079 3.3099 H 1 UNK 0.0848 50 H14 1.5532 -0.4589 3.5372 H 1 UNK 0.0752 51 H15 1.9580 1.2239 3.7350 H 1 UNK 0.0752 52 H16 -2.1161 -4.0636 1.6120 H 1 UNK 0.0618 53 H17 4.5853 -1.9117 0.2345 H 1 UNK 0.0867 54 H18 5.3148 -0.6869 1.2751 H 1 UNK 0.0867 55 H19 -0.7226 -4.5175 -0.3224 H 1 UNK 0.0640 56 H20 4.1113 -2.3587 2.8908 H 1 UNK 0.0778 57 H21 3.1916 -3.0603 1.5813 H 1 UNK 0.0778 58 H22 2.3661 -2.2747 2.9058 H 1 UNK 0.0778 59 H23 6.3852 0.4699 -0.5646 H 1 UNK 0.0622 60 H24 2.2154 -0.0588 -0.5101 H 1 UNK 0.0622 61 H25 -6.8783 0.1040 1.5036 H 1 UNK 0.0661 62 H26 -6.3397 -1.0863 0.3434 H 1 UNK 0.0661 63 H27 -6.9814 0.4428 -0.2074 H 1 UNK 0.0661 64 H28 6.1520 2.1287 -2.3204 H 1 UNK 0.0618 65 H29 1.9824 1.6000 -2.2662 H 1 UNK 0.0618 66 H30 3.9505 2.6940 -3.1711 H 1 UNK 0.0618 @BOND 1 1 16 1 2 1 23 1 3 2 20 1 4 2 32 1 5 3 16 2 6 4 20 2 7 5 9 1 8 6 9 2 9 7 14 1 10 7 15 1 11 8 22 1 12 8 26 1 13 8 29 1 14 9 24 1 15 10 11 1 16 10 12 1 17 10 13 1 18 11 14 2 19 11 16 1 20 12 15 2 21 12 20 1 22 13 17 ar 23 13 18 ar 24 14 19 1 25 15 21 1 26 17 24 ar 27 18 25 ar 28 22 23 1 29 24 27 ar 30 25 27 ar 31 26 28 1 32 28 30 ar 33 28 31 ar 34 30 33 ar 35 31 34 ar 36 33 35 ar 37 34 35 ar 38 5 36 1 39 7 37 1 40 8 38 1 41 10 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 23 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 29 56 1 59 29 57 1 60 29 58 1 61 30 59 1 62 31 60 1 63 32 61 1 64 32 62 1 65 32 63 1 66 33 64 1 67 34 65 1 68 35 66 1 @MOLECULE FDBD00488 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.7264 -1.7160 0.3908 S.3 1 UNK -0.0857 2 F 3.4196 4.8643 0.6196 F 1 UNK -0.1659 3 F1 2.2117 4.3454 -1.1054 F 1 UNK -0.1659 4 F2 1.4027 4.1006 0.8983 F 1 UNK -0.1659 5 O -9.0801 0.5687 1.1022 O.3 1 UNK -0.3898 6 N -2.8966 0.2513 -0.6959 N.4 1 UNK 0.2427 7 N1 -5.5847 -0.2312 0.2524 N.4 1 UNK 0.2443 8 N2 1.9053 -0.9366 -0.6574 N.pl3 1 UNK -0.2981 9 C -3.2013 -0.8789 0.1900 C.3 1 UNK 0.0094 10 C1 -4.0663 0.5904 -1.5155 C.3 1 UNK 0.0094 11 C2 -4.4151 -0.5684 1.0727 C.3 1 UNK 0.0095 12 C3 -5.2805 0.8997 -0.6330 C.3 1 UNK 0.0095 13 C4 -1.7407 -0.0472 -1.5392 C.3 1 UNK -0.0300 14 C5 -0.4869 -0.3403 -0.7095 C.3 1 UNK 0.0036 15 C6 -6.7417 0.0657 1.0947 C.3 1 UNK -0.0078 16 C7 0.7714 -0.6132 -1.5330 C.3 1 UNK 0.0221 17 C8 -7.9791 0.3012 0.2436 C.3 1 UNK 0.0841 18 C9 2.7155 0.1393 -0.2144 C.ar 1 UNK 0.0484 19 C10 2.0645 -2.2910 -0.2692 C.ar 1 UNK 0.0479 20 C11 4.0055 -0.0888 0.3043 C.ar 1 UNK 0.0341 21 C12 3.2900 -2.7600 0.2439 C.ar 1 UNK 0.0341 22 C13 2.2612 1.4761 -0.2369 C.ar 1 UNK -0.0276 23 C14 1.0033 -3.2196 -0.3428 C.ar 1 UNK -0.0393 24 C15 3.0553 2.5354 0.2110 C.ar 1 UNK 0.0566 25 C16 4.8022 0.9812 0.7491 C.ar 1 UNK -0.0457 26 C17 3.4404 -4.1026 0.6342 C.ar 1 UNK -0.0462 27 C18 4.3284 2.2880 0.7013 C.ar 1 UNK -0.0490 28 C19 1.1567 -4.5518 0.0513 C.ar 1 UNK -0.0599 29 C20 2.3775 -4.9944 0.5371 C.ar 1 UNK -0.0606 30 C21 2.5353 3.9326 0.1556 C.3 1 UNK 0.4175 31 H -9.8762 0.7207 0.5693 H 1 UNK 0.2096 32 H1 -2.6645 1.0590 -0.1179 H 1 UNK 0.2038 33 H2 -5.8155 -1.0393 -0.3257 H 1 UNK 0.2038 34 H3 -2.3543 -1.0732 0.8143 H 1 UNK 0.0868 35 H4 -3.4255 -1.7348 -0.4117 H 1 UNK 0.0868 36 H5 -4.2985 -0.2364 -2.1538 H 1 UNK 0.0868 37 H6 -3.8363 1.4584 -2.0974 H 1 UNK 0.0868 38 H7 -4.6420 -1.4259 1.6711 H 1 UNK 0.0868 39 H8 -4.1804 0.2694 1.6955 H 1 UNK 0.0868 40 H9 -5.0705 1.7640 -0.0382 H 1 UNK 0.0868 41 H10 -6.1261 1.0776 -1.2641 H 1 UNK 0.0868 42 H11 -1.5478 0.7940 -2.1717 H 1 UNK 0.0815 43 H12 -1.9678 -0.9198 -2.1153 H 1 UNK 0.0815 44 H13 -0.6816 -1.1998 -0.1027 H 1 UNK 0.0332 45 H14 -0.2892 0.5416 -0.1368 H 1 UNK 0.0332 46 H15 -6.5400 0.9438 1.6719 H 1 UNK 0.0837 47 H16 -6.9213 -0.7691 1.7396 H 1 UNK 0.0837 48 H17 0.5890 -1.4376 -2.1903 H 1 UNK 0.0470 49 H18 1.0111 0.2647 -2.0959 H 1 UNK 0.0470 50 H19 -7.8165 1.1372 -0.4042 H 1 UNK 0.0610 51 H20 -8.1827 -0.5652 -0.3504 H 1 UNK 0.0610 52 H21 1.3143 1.6769 -0.5948 H 1 UNK 0.0642 53 H22 0.0869 -2.9052 -0.6983 H 1 UNK 0.0636 54 H23 5.7489 0.7948 1.1151 H 1 UNK 0.0629 55 H24 4.3495 -4.4298 0.9967 H 1 UNK 0.0629 56 H25 4.9201 3.0677 1.0284 H 1 UNK 0.0623 57 H26 0.3615 -5.2058 -0.0193 H 1 UNK 0.0618 58 H27 2.4967 -5.9784 0.8246 H 1 UNK 0.0618 @BOND 1 1 20 1 2 1 21 1 3 2 30 1 4 3 30 1 5 4 30 1 6 5 17 1 7 6 9 1 8 6 10 1 9 6 13 1 10 7 11 1 11 7 12 1 12 7 15 1 13 8 16 1 14 8 18 1 15 8 19 1 16 9 11 1 17 10 12 1 18 13 14 1 19 14 16 1 20 15 17 1 21 18 20 ar 22 18 22 ar 23 19 21 ar 24 19 23 ar 25 20 25 ar 26 21 26 ar 27 22 24 ar 28 23 28 ar 29 24 27 ar 30 24 30 1 31 25 27 ar 32 26 29 ar 33 28 29 ar 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 22 52 1 56 23 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 29 58 1 @MOLECULE FDBD00489 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1688 1.0642 0.3614 O.3 1 UNK -0.3912 2 O1 5.5925 -0.1426 0.9668 O.2 1 UNK -0.2927 3 C -1.9987 -0.7358 0.3563 C.3 1 UNK -0.0301 4 C1 -2.7810 0.5499 0.0267 C.3 1 UNK -0.0030 5 C2 -0.6213 -0.7773 -0.3126 C.3 1 UNK -0.0337 6 C3 0.2144 0.4455 0.1817 C.3 1 UNK -0.0288 7 C4 1.6735 0.4721 -0.4175 C.3 1 UNK -0.0072 8 C5 -1.9904 1.7417 0.5808 C.3 1 UNK -0.0447 9 C6 -0.5597 1.7829 0.0141 C.3 1 UNK -0.0486 10 C7 -4.0932 0.2436 0.7739 C.3 1 UNK 0.0609 11 C8 -3.0022 -1.8482 0.0627 C.3 1 UNK -0.0470 12 C9 0.1166 -2.0834 0.0066 C.3 1 UNK -0.0459 13 C10 -4.3586 -1.2435 0.4681 C.3 1 UNK -0.0261 14 C11 2.3266 -0.9044 -0.2374 C.2 1 UNK -0.0601 15 C12 1.4991 -2.1048 -0.6325 C.3 1 UNK -0.0305 16 C13 -3.0589 0.7693 -1.4823 C.3 1 UNK -0.0569 17 C14 2.4944 1.5542 0.3431 C.3 1 UNK -0.0367 18 C15 1.6734 0.8119 -1.9252 C.3 1 UNK -0.0556 19 C16 3.9963 1.4369 0.1370 C.3 1 UNK 0.0107 20 C17 3.5760 -1.0888 0.2213 C.2 1 UNK -0.0194 21 C18 4.4700 0.0565 0.5068 C.2 1 UNK 0.1561 22 H -4.9673 1.9900 0.5691 H 1 UNK 0.2098 23 H1 -1.6781 -0.8308 1.3727 H 1 UNK 0.0310 24 H2 -0.7506 -0.7317 -1.3738 H 1 UNK 0.0307 25 H3 0.3563 0.3222 1.2351 H 1 UNK 0.0312 26 H4 -1.9399 1.6601 1.6465 H 1 UNK 0.0271 27 H5 -2.4922 2.6411 0.2907 H 1 UNK 0.0271 28 H6 -0.6156 2.0130 -1.0294 H 1 UNK 0.0268 29 H7 -0.0245 2.5267 0.5666 H 1 UNK 0.0268 30 H8 -4.0061 0.4433 1.8215 H 1 UNK 0.0599 31 H9 -2.7851 -2.7195 0.6447 H 1 UNK 0.0269 32 H10 -2.9808 -2.1625 -0.9599 H 1 UNK 0.0269 33 H11 -0.4540 -2.9073 -0.3682 H 1 UNK 0.0271 34 H12 0.2325 -2.1567 1.0678 H 1 UNK 0.0271 35 H13 -5.0610 -1.3376 -0.3336 H 1 UNK 0.0290 36 H14 -4.7721 -1.7479 1.3163 H 1 UNK 0.0290 37 H15 1.3872 -2.1115 -1.6966 H 1 UNK 0.0310 38 H16 2.0069 -2.9821 -0.2899 H 1 UNK 0.0310 39 H17 -2.1395 0.9807 -1.9872 H 1 UNK 0.0236 40 H18 -3.7309 1.5929 -1.6052 H 1 UNK 0.0236 41 H19 -3.4981 -0.1142 -1.8962 H 1 UNK 0.0236 42 H20 2.2884 1.4616 1.3890 H 1 UNK 0.0278 43 H21 2.1978 2.5049 -0.0481 H 1 UNK 0.0278 44 H22 1.1111 0.0732 -2.4573 H 1 UNK 0.0238 45 H23 2.6799 0.8239 -2.2882 H 1 UNK 0.0238 46 H24 1.2291 1.7739 -2.0740 H 1 UNK 0.0238 47 H25 4.4940 2.1571 0.7522 H 1 UNK 0.0345 48 H26 4.2205 1.6165 -0.8937 H 1 UNK 0.0345 49 H27 3.9198 -2.0491 0.3780 H 1 UNK 0.0652 @BOND 1 1 10 1 2 2 21 2 3 3 4 1 4 3 5 1 5 3 11 1 6 4 8 1 7 4 10 1 8 4 16 1 9 5 6 1 10 5 12 1 11 6 7 1 12 6 9 1 13 7 14 1 14 7 17 1 15 7 18 1 16 8 9 1 17 10 13 1 18 11 13 1 19 12 15 1 20 14 15 1 21 14 20 2 22 17 19 1 23 19 21 1 24 20 21 1 25 1 22 1 26 3 23 1 27 5 24 1 28 6 25 1 29 8 26 1 30 8 27 1 31 9 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 @MOLECULE FDBD00490 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8517 -4.1698 -0.4699 Cl 1 UNK -0.0835 2 F 0.6247 -0.2557 -2.3268 F 1 UNK -0.1654 3 F1 -0.8429 1.3563 -2.2087 F 1 UNK -0.1654 4 F2 1.2813 1.7932 -1.9571 F 1 UNK -0.1654 5 O -0.0148 1.9856 0.3762 O.3 1 UNK -0.4168 6 O1 -1.3185 3.6194 1.2215 O.2 1 UNK -0.2261 7 N -2.2209 1.5290 1.0158 N.am 1 UNK -0.2507 8 C 3.7503 -0.7467 1.2909 C.3 1 UNK 0.0209 9 C1 5.0242 -0.3270 0.6266 C.3 1 UNK -0.0382 10 C2 4.5279 -1.7354 0.4796 C.3 1 UNK -0.0382 11 C3 0.1841 0.6662 -0.2072 C.3 1 UNK 0.2958 12 C4 2.5029 -0.2523 0.7667 C.1 1 UNK -0.0943 13 C5 -0.9487 -0.2941 0.0771 C.ar 1 UNK 0.0397 14 C6 1.4631 0.1597 0.3297 C.1 1 UNK -0.0407 15 C7 -2.1194 0.1807 0.6656 C.ar 1 UNK 0.0448 16 C8 0.3155 0.8967 -1.7193 C.3 1 UNK 0.4460 17 C9 -0.8814 -1.6529 -0.2756 C.ar 1 UNK -0.0334 18 C10 -3.2029 -0.6706 0.9065 C.ar 1 UNK -0.0386 19 C11 -1.1974 2.4432 0.8814 C.2 1 UNK 0.4065 20 C12 -1.9574 -2.5085 -0.0320 C.ar 1 UNK 0.0415 21 C13 -3.1181 -2.0170 0.5591 C.ar 1 UNK -0.0416 22 H -3.0777 1.8469 1.3819 H 1 UNK 0.1582 23 H1 3.3757 -0.7193 2.2928 H 1 UNK 0.0433 24 H2 5.8939 -0.1248 1.2162 H 1 UNK 0.0277 25 H3 5.3033 0.4520 -0.0517 H 1 UNK 0.0277 26 H4 4.1469 -2.0731 -0.4615 H 1 UNK 0.0277 27 H5 4.9400 -2.7061 0.6608 H 1 UNK 0.0277 28 H6 -0.0265 -2.0226 -0.7199 H 1 UNK 0.0637 29 H7 -4.0634 -0.3019 1.3408 H 1 UNK 0.0637 30 H8 -3.9140 -2.6487 0.7395 H 1 UNK 0.0633 @BOND 1 1 20 1 2 2 16 1 3 3 16 1 4 4 16 1 5 5 11 1 6 5 19 1 7 6 19 2 8 7 15 1 9 7 19 am 10 8 9 1 11 8 10 1 12 8 12 1 13 9 10 1 14 11 13 1 15 11 14 1 16 11 16 1 17 12 14 3 18 13 15 ar 19 13 17 ar 20 15 18 ar 21 17 20 ar 22 18 21 ar 23 20 21 ar 24 7 22 1 25 8 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 17 28 1 31 18 29 1 32 21 30 1 @MOLECULE FDBD00491 203 206 0 0 0 SMALL USER_CHARGES @ATOM 1 S 9.3725 -10.6578 -0.2945 S.3 1 UNK -0.1025 2 C 10.7324 -10.3878 0.8729 C.3 1 UNK 0.0305 3 C1 10.6315 -8.9168 1.3368 C.3 1 UNK 0.1368 4 N 9.3270 -8.3600 1.0581 N.2 1 UNK -0.2624 5 C2 8.6859 -9.1333 0.2837 C.2 1 UNK 0.1174 6 C3 7.3059 -8.7148 -0.1341 C.3 1 UNK 0.0271 7 N1 7.2683 -8.5675 -1.5963 N.4 1 UNK 0.2257 8 C4 11.6996 -8.1066 0.6564 C.2 1 UNK 0.2390 9 N2 12.9608 -8.5568 0.7997 N.am 1 UNK -0.3022 10 C5 14.0524 -7.8517 0.1528 C.3 1 UNK 0.0997 11 C6 15.3313 -8.5394 0.5269 C.2 1 UNK 0.2340 12 N3 15.3816 -9.8616 0.2786 N.am 1 UNK -0.3025 13 C7 16.5976 -10.5895 0.5858 C.3 1 UNK 0.0997 14 C8 17.5888 -10.4143 -0.5293 C.2 1 UNK 0.2340 15 N4 18.8719 -10.7040 -0.2395 N.am 1 UNK -0.3022 16 C9 19.8777 -10.5485 -1.2760 C.3 1 UNK 0.1020 17 C10 21.2138 -11.0560 -0.8133 C.2 1 UNK 0.2342 18 N5 22.0424 -11.4873 -1.7857 N.am 1 UNK -0.3025 19 C11 23.3918 -11.9169 -1.4567 C.3 1 UNK 0.0994 20 C12 24.2744 -10.7482 -1.1187 C.2 1 UNK 0.2339 21 N6 25.5964 -10.9958 -1.1622 N.am 1 UNK -0.3025 22 C13 26.5402 -9.9290 -0.8891 C.3 1 UNK 0.0996 23 C14 27.9006 -10.4554 -1.2366 C.2 1 UNK 0.2340 24 N7 28.3847 -11.4154 -0.4254 N.am 1 UNK -0.3022 25 C15 6.2731 -9.7667 0.3171 C.3 1 UNK 0.0051 26 C16 4.8635 -9.3348 -0.1321 C.3 1 UNK -0.0569 27 C17 6.3086 -9.9054 1.8519 C.3 1 UNK -0.0478 28 C18 5.4082 -11.0732 2.2965 C.3 1 UNK -0.0648 29 O 11.4047 -7.1099 0.0160 O.2 1 UNK -0.2734 30 O1 16.2448 -7.8988 1.0213 O.2 1 UNK -0.2738 31 O2 17.2154 -10.0194 -1.6229 O.2 1 UNK -0.2738 32 O3 21.4909 -11.0565 0.3756 O.2 1 UNK -0.2738 33 O4 23.7933 -9.6612 -0.8403 O.2 1 UNK -0.2738 34 O5 28.4890 -10.0141 -2.2103 O.2 1 UNK -0.2738 35 C19 13.8854 -7.9200 -1.3793 C.3 1 UNK -0.0236 36 C20 15.0721 -7.2309 -2.0810 C.3 1 UNK -0.0446 37 C21 14.9526 -7.4256 -3.6032 C.3 1 UNK -0.0626 38 C22 15.0756 -5.7263 -1.7532 C.3 1 UNK -0.0626 39 C23 16.2749 -12.0832 0.7822 C.3 1 UNK -0.0209 40 C24 15.3930 -12.2757 2.0321 C.3 1 UNK -0.0111 41 C25 13.9862 -11.8177 1.7702 C.2 1 UNK 0.0418 42 O6 13.5547 -10.8352 2.4304 O.co2 1 UNK -0.5498 43 O7 13.3085 -12.4387 0.9082 O.co2 1 UNK -0.5498 44 C26 19.9801 -9.0790 -1.7374 C.3 1 UNK -0.0171 45 C27 20.9573 -8.9539 -2.9227 C.3 1 UNK -0.0512 46 C28 20.4342 -8.1797 -0.5705 C.3 1 UNK -0.0603 47 C29 20.8958 -7.5301 -3.5071 C.3 1 UNK -0.0650 48 C30 23.4323 -13.0233 -0.3813 C.3 1 UNK -0.0258 49 C31 26.4726 -9.5105 0.5941 C.3 1 UNK -0.0212 50 C32 29.6441 -12.0619 -0.7418 C.3 1 UNK 0.1020 51 C33 29.9629 -13.0823 0.3114 C.2 1 UNK 0.2342 52 O8 29.7496 -12.8355 1.4876 O.2 1 UNK -0.2738 53 N8 30.4759 -14.2447 -0.1291 N.am 1 UNK -0.3022 54 C34 30.8342 -15.2685 0.8368 C.3 1 UNK 0.1034 55 C35 31.1141 -16.5618 0.1239 C.2 1 UNK 0.2343 56 N9 31.8598 -17.4680 0.7862 N.am 1 UNK -0.3021 57 O9 30.6697 -16.7462 -0.9983 O.2 1 UNK -0.2738 58 C36 32.1084 -18.7599 0.1723 C.3 1 UNK 0.1048 59 C37 30.8231 -19.5362 0.1779 C.2 1 UNK 0.2343 60 N10 30.1402 -19.5344 1.3394 N.am 1 UNK -0.3021 61 O10 30.4532 -20.1042 -0.8369 O.2 1 UNK -0.2738 62 C38 28.8505 -20.1947 1.4128 C.3 1 UNK 0.1045 63 C39 27.8808 -19.5110 0.4914 C.2 1 UNK 0.2344 64 N11 27.7599 -18.1737 0.6096 N.am 1 UNK -0.2981 65 O11 27.2552 -20.1789 -0.3157 O.2 1 UNK -0.2737 66 C40 24.8074 -13.7190 -0.3701 C.3 1 UNK -0.0452 67 C41 27.3427 -8.2634 0.8419 C.3 1 UNK -0.0105 68 C42 28.8114 -8.6864 1.0284 C.3 1 UNK -0.0353 69 N12 29.6863 -7.5192 0.8491 N.4 1 UNK 0.2185 70 C43 30.8108 -11.0739 -0.9509 C.3 1 UNK -0.0171 71 C44 31.9826 -11.7954 -1.6424 C.3 1 UNK -0.0603 72 C45 31.2676 -10.4612 0.3878 C.3 1 UNK -0.0512 73 C46 32.3199 -9.3652 0.1377 C.3 1 UNK -0.0650 74 C47 32.0442 -14.8210 1.6861 C.3 1 UNK -0.0007 75 C48 33.0484 -14.0256 0.8564 C.ar 1 UNK -0.0451 76 C49 33.6208 -14.5850 -0.2894 C.ar 1 UNK -0.0585 77 C50 34.5368 -13.8471 -1.0435 C.ar 1 UNK -0.0615 78 C51 34.8915 -12.5560 -0.6445 C.ar 1 UNK -0.0617 79 C52 34.3218 -11.9978 0.5034 C.ar 1 UNK -0.0615 80 C53 33.3952 -12.7301 1.2493 C.ar 1 UNK -0.0585 81 C54 33.1704 -19.5073 1.0002 C.3 1 UNK 0.0160 82 C55 33.5399 -20.8113 0.3023 C.ar 1 UNK 0.0375 83 N13 32.8307 -21.9486 0.3971 N.ar 1 UNK -0.3481 84 C56 33.4199 -22.9061 -0.3427 C.ar 1 UNK 0.0935 85 N14 34.5099 -22.3309 -0.8893 N.ar 1 UNK -0.2440 86 C57 34.6380 -21.0399 -0.5243 C.ar 1 UNK 0.0485 87 C58 26.8227 -17.4831 -0.2558 C.3 1 UNK 0.1564 88 C59 27.1046 -16.0095 -0.2763 C.2 1 UNK 0.3970 89 N15 26.8598 -15.3303 0.8613 N.am 1 UNK -0.1841 90 O12 27.5205 -15.4911 -1.2999 O.2 1 UNK -0.2177 91 C60 25.3837 -17.7207 0.2402 C.3 1 UNK 0.0554 92 C61 24.4898 -18.0225 -0.9246 C.2 1 UNK 0.2129 93 O13 23.5984 -17.2465 -1.2250 O.2 1 UNK -0.2760 94 N16 24.7231 -19.1665 -1.5921 N.am 1 UNK -0.3293 95 C62 25.6343 -13.2076 0.8263 C.3 1 UNK 0.0059 96 C63 28.3459 -20.0929 2.8648 C.3 1 UNK 0.0138 97 C64 27.0169 -13.8880 0.8602 C.3 1 UNK 0.1397 98 C65 27.0493 -20.8331 3.0211 C.2 1 UNK 0.0440 99 O14 27.0980 -22.0469 3.3554 O.co2 1 UNK -0.5497 100 O15 25.9795 -20.1973 2.8225 O.co2 1 UNK -0.5497 101 H 11.6722 -10.5591 0.3908 H 1 UNK 0.0406 102 H1 10.6669 -11.0594 1.7033 H 1 UNK 0.0406 103 H2 10.7736 -8.8859 2.3969 H 1 UNK 0.0649 104 H3 7.0630 -7.7798 0.3261 H 1 UNK 0.0926 105 H4 7.5000 -9.4592 -2.0339 H 1 UNK 0.2001 106 H5 7.9455 -7.8613 -1.8844 H 1 UNK 0.2001 107 H6 6.3333 -8.2798 -1.8851 H 1 UNK 0.2001 108 H7 13.1414 -9.3596 1.3402 H 1 UNK 0.1495 109 H8 14.0600 -6.8273 0.4616 H 1 UNK 0.0594 110 H9 14.6042 -10.3275 -0.1059 H 1 UNK 0.1495 111 H10 17.0221 -10.2057 1.4899 H 1 UNK 0.0595 112 H11 19.1238 -11.0159 0.6597 H 1 UNK 0.1495 113 H12 19.5719 -11.1375 -2.1153 H 1 UNK 0.0597 114 H13 21.7331 -11.5113 -2.7200 H 1 UNK 0.1495 115 H14 23.7916 -12.3694 -2.3400 H 1 UNK 0.0594 116 H15 25.9222 -11.8992 -1.3789 H 1 UNK 0.1495 117 H16 26.3130 -9.0580 -1.4675 H 1 UNK 0.0594 118 H17 27.8846 -11.6779 0.3810 H 1 UNK 0.1495 119 H18 6.5127 -10.7099 -0.1278 H 1 UNK 0.0357 120 H19 4.6212 -8.3917 0.3114 H 1 UNK 0.0234 121 H20 4.1496 -10.0689 0.1785 H 1 UNK 0.0234 122 H21 4.8410 -9.2440 -1.1980 H 1 UNK 0.0234 123 H22 5.9581 -8.9981 2.2978 H 1 UNK 0.0267 124 H23 7.3137 -10.0985 2.1638 H 1 UNK 0.0267 125 H24 4.4014 -10.8852 1.9869 H 1 UNK 0.0230 126 H25 5.4426 -11.1644 3.3620 H 1 UNK 0.0230 127 H26 5.7551 -11.9813 1.8494 H 1 UNK 0.0230 128 H27 12.9772 -7.4272 -1.6572 H 1 UNK 0.0290 129 H28 13.8537 -8.9466 -1.6793 H 1 UNK 0.0290 130 H29 15.9856 -7.6670 -1.7343 H 1 UNK 0.0296 131 H30 14.0386 -6.9890 -3.9480 H 1 UNK 0.0232 132 H31 14.9564 -8.4712 -3.8304 H 1 UNK 0.0232 133 H32 15.7798 -6.9520 -4.0894 H 1 UNK 0.0232 134 H33 14.1641 -5.2841 -2.0976 H 1 UNK 0.0232 135 H34 15.9055 -5.2573 -2.2393 H 1 UNK 0.0232 136 H35 15.1597 -5.5920 -0.6950 H 1 UNK 0.0232 137 H36 17.1870 -12.6289 0.9053 H 1 UNK 0.0291 138 H37 15.7479 -12.4431 -0.0766 H 1 UNK 0.0291 139 H38 15.8020 -11.7067 2.8407 H 1 UNK 0.0325 140 H39 15.3735 -13.3163 2.2803 H 1 UNK 0.0325 141 H40 19.0121 -8.7563 -2.0594 H 1 UNK 0.0321 142 H41 20.6879 -9.6599 -3.6802 H 1 UNK 0.0266 143 H42 21.9518 -9.1509 -2.5807 H 1 UNK 0.0266 144 H43 21.4022 -8.4902 -0.2367 H 1 UNK 0.0233 145 H44 19.7356 -8.2618 0.2358 H 1 UNK 0.0233 146 H45 20.4799 -7.1629 -0.9007 H 1 UNK 0.0233 147 H46 19.9028 -7.3282 -3.8507 H 1 UNK 0.0230 148 H47 21.5796 -7.4509 -4.3262 H 1 UNK 0.0230 149 H48 21.1623 -6.8221 -2.7503 H 1 UNK 0.0230 150 H49 22.6736 -13.7475 -0.5931 H 1 UNK 0.0288 151 H50 23.2628 -12.5790 0.5772 H 1 UNK 0.0288 152 H51 26.8280 -10.3149 1.2037 H 1 UNK 0.0290 153 H52 25.4578 -9.2801 0.8432 H 1 UNK 0.0290 154 H53 29.5234 -12.5506 -1.6860 H 1 UNK 0.0597 155 H54 30.6067 -14.3995 -1.0925 H 1 UNK 0.1495 156 H55 30.0134 -15.4208 1.5061 H 1 UNK 0.0598 157 H56 32.2306 -17.2570 1.6735 H 1 UNK 0.1495 158 H57 32.4599 -18.6429 -0.8315 H 1 UNK 0.0598 159 H58 30.5140 -19.0879 2.1332 H 1 UNK 0.1495 160 H59 28.9388 -21.2201 1.1202 H 1 UNK 0.0598 161 H60 28.2960 -17.6765 1.2689 H 1 UNK 0.1497 162 H61 25.3250 -13.5000 -1.2806 H 1 UNK 0.0268 163 H62 24.6706 -14.7766 -0.2821 H 1 UNK 0.0268 164 H63 27.0022 -7.7611 1.7232 H 1 UNK 0.0317 165 H64 27.2667 -7.6048 0.0020 H 1 UNK 0.0317 166 H65 29.0616 -9.4337 0.3046 H 1 UNK 0.0813 167 H66 28.9450 -9.0832 2.0131 H 1 UNK 0.0813 168 H67 29.5596 -7.1403 -0.0894 H 1 UNK 0.1994 169 H68 30.6587 -7.8008 0.9736 H 1 UNK 0.1994 170 H69 29.4478 -6.8064 1.5386 H 1 UNK 0.1994 171 H70 30.4720 -10.2737 -1.5752 H 1 UNK 0.0321 172 H71 32.3246 -12.5967 -1.0212 H 1 UNK 0.0233 173 H72 32.7823 -11.1031 -1.8040 H 1 UNK 0.0233 174 H73 31.6551 -12.1877 -2.5825 H 1 UNK 0.0233 175 H74 31.6941 -11.2278 1.0004 H 1 UNK 0.0266 176 H75 30.4223 -10.0285 0.8809 H 1 UNK 0.0266 177 H76 33.1685 -9.7914 -0.3555 H 1 UNK 0.0230 178 H77 32.6252 -8.9439 1.0727 H 1 UNK 0.0230 179 H78 31.8973 -8.5988 -0.4779 H 1 UNK 0.0230 180 H79 32.5302 -15.6880 2.0823 H 1 UNK 0.0336 181 H80 31.6863 -14.1909 2.4733 H 1 UNK 0.0336 182 H81 33.3670 -15.5427 -0.5783 H 1 UNK 0.0620 183 H82 34.9515 -14.2559 -1.8955 H 1 UNK 0.0618 184 H83 35.5742 -12.0144 -1.1973 H 1 UNK 0.0618 185 H84 34.5856 -11.0451 0.7997 H 1 UNK 0.0618 186 H85 32.9665 -12.3142 2.0909 H 1 UNK 0.0620 187 H86 32.7775 -19.7226 1.9719 H 1 UNK 0.0351 188 H87 34.0430 -18.8952 1.0937 H 1 UNK 0.0351 189 H88 32.0080 -22.0636 0.9255 H 1 UNK 0.1665 190 H89 33.1026 -23.8803 -0.4662 H 1 UNK 0.1027 191 H90 35.3787 -20.3741 -0.7947 H 1 UNK 0.0848 192 H91 26.9325 -17.8688 -1.2478 H 1 UNK 0.0651 193 H92 26.5796 -15.8037 1.6778 H 1 UNK 0.4397 194 H93 25.0310 -16.8434 0.7410 H 1 UNK 0.0383 195 H94 25.3750 -18.5495 0.9169 H 1 UNK 0.0383 196 H95 25.4560 -19.7603 -1.3101 H 1 UNK 0.1449 197 H96 24.1610 -19.4102 -2.3628 H 1 UNK 0.1449 198 H97 25.1121 -13.4268 1.7341 H 1 UNK 0.0326 199 H98 25.7719 -12.1514 0.7244 H 1 UNK 0.0326 200 H99 28.1965 -19.0633 3.1148 H 1 UNK 0.0348 201 H100 29.0745 -20.5275 3.5168 H 1 UNK 0.0348 202 H101 27.5782 -13.5933 -0.0018 H 1 UNK 0.1019 203 H102 27.5335 -13.5901 1.7486 H 1 UNK 0.1019 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 2 7 5 6 1 8 6 7 1 9 6 25 1 10 8 9 am 11 8 29 2 12 9 10 1 13 10 11 1 14 10 35 1 15 11 12 am 16 11 30 2 17 12 13 1 18 13 14 1 19 13 39 1 20 14 15 am 21 14 31 2 22 15 16 1 23 16 17 1 24 16 44 1 25 17 18 am 26 17 32 2 27 18 19 1 28 19 20 1 29 19 48 1 30 20 21 am 31 20 33 2 32 21 22 1 33 22 23 1 34 22 49 1 35 23 24 am 36 23 34 2 37 25 26 1 38 25 27 1 39 27 28 1 40 35 36 1 41 36 37 1 42 36 38 1 43 39 40 1 44 40 41 1 45 41 42 ar 46 41 43 ar 47 44 45 1 48 44 46 1 49 45 47 1 50 48 66 1 51 49 67 1 52 24 50 1 53 50 51 1 54 50 70 1 55 51 52 2 56 51 53 am 57 53 54 1 58 54 55 1 59 54 74 1 60 55 56 am 61 55 57 2 62 56 58 1 63 58 59 1 64 58 81 1 65 59 60 am 66 59 61 2 67 60 62 1 68 62 63 1 69 62 96 1 70 63 64 am 71 63 65 2 72 64 87 1 73 66 95 1 74 67 68 1 75 68 69 1 76 70 71 1 77 70 72 1 78 72 73 1 79 74 75 1 80 75 76 ar 81 75 80 ar 82 76 77 ar 83 77 78 ar 84 78 79 ar 85 79 80 ar 86 81 82 1 87 82 83 ar 88 82 86 ar 89 83 84 ar 90 84 85 ar 91 85 86 ar 92 87 88 1 93 87 91 1 94 88 89 am 95 88 90 2 96 89 97 1 97 91 92 1 98 92 93 2 99 92 94 am 100 95 97 1 101 96 98 1 102 98 99 ar 103 98 100 ar 104 2 101 1 105 2 102 1 106 3 103 1 107 6 104 1 108 7 105 1 109 7 106 1 110 7 107 1 111 9 108 1 112 10 109 1 113 12 110 1 114 13 111 1 115 15 112 1 116 16 113 1 117 18 114 1 118 19 115 1 119 21 116 1 120 22 117 1 121 24 118 1 122 25 119 1 123 26 120 1 124 26 121 1 125 26 122 1 126 27 123 1 127 27 124 1 128 28 125 1 129 28 126 1 130 28 127 1 131 35 128 1 132 35 129 1 133 36 130 1 134 37 131 1 135 37 132 1 136 37 133 1 137 38 134 1 138 38 135 1 139 38 136 1 140 39 137 1 141 39 138 1 142 40 139 1 143 40 140 1 144 44 141 1 145 45 142 1 146 45 143 1 147 46 144 1 148 46 145 1 149 46 146 1 150 47 147 1 151 47 148 1 152 47 149 1 153 48 150 1 154 48 151 1 155 49 152 1 156 49 153 1 157 50 154 1 158 53 155 1 159 54 156 1 160 56 157 1 161 58 158 1 162 60 159 1 163 62 160 1 164 64 161 1 165 66 162 1 166 66 163 1 167 67 164 1 168 67 165 1 169 68 166 1 170 68 167 1 171 69 168 1 172 69 169 1 173 69 170 1 174 70 171 1 175 71 172 1 176 71 173 1 177 71 174 1 178 72 175 1 179 72 176 1 180 73 177 1 181 73 178 1 182 73 179 1 183 74 180 1 184 74 181 1 185 76 182 1 186 77 183 1 187 78 184 1 188 79 185 1 189 80 186 1 190 81 187 1 191 81 188 1 192 83 189 1 193 84 190 1 194 86 191 1 195 87 192 1 196 89 193 1 197 91 194 1 198 91 195 1 199 94 196 1 200 94 197 1 201 95 198 1 202 95 199 1 203 96 200 1 204 96 201 1 205 97 202 1 206 97 203 1 @MOLECULE FDBD00492 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2827 -1.2029 -0.0007 O.co2 1 UNK -0.5446 2 O1 -2.4704 1.0624 0.0002 O.co2 1 UNK -0.5446 3 N 1.7570 -1.2165 0.0002 N.ar 1 UNK -0.2626 4 C -0.3036 0.0481 0.0002 C.ar 1 UNK 0.0154 5 C1 0.4175 1.2369 -0.0001 C.ar 1 UNK -0.0500 6 C2 0.4071 -1.1414 0.0003 C.ar 1 UNK 0.0364 7 C3 1.8075 1.2006 -0.0003 C.ar 1 UNK -0.0430 8 C4 2.4237 -0.0404 -0.0001 C.ar 1 UNK 0.0276 9 C5 -1.7560 0.0531 0.0003 C.2 1 UNK 0.0731 10 H -0.0770 2.1427 -0.0002 H 1 UNK 0.0625 11 H1 -0.1269 -2.0245 0.0005 H 1 UNK 0.0836 12 H2 2.3627 2.0705 -0.0006 H 1 UNK 0.0633 13 H3 3.4553 -0.0687 -0.0002 H 1 UNK 0.0829 @BOND 1 1 9 ar 2 2 9 ar 3 3 6 ar 4 3 8 ar 5 4 5 ar 6 4 6 ar 7 4 9 1 8 5 7 ar 9 7 8 ar 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBD00493 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2241 -3.3972 -1.5102 Cl 1 UNK -0.0835 2 O -3.4825 -0.1297 1.5907 O.2 1 UNK -0.2727 3 O1 -4.4480 0.5696 -1.0428 O.co2 1 UNK -0.5471 4 O2 -3.1283 2.4269 -0.9695 O.co2 1 UNK -0.5471 5 N -1.6910 -1.4967 1.2156 N.am 1 UNK -0.2828 6 N1 -1.0279 1.0790 -0.2116 N.2 1 UNK -0.2641 7 C 0.3401 -0.9738 -0.1264 C.ar 1 UNK 0.0231 8 C1 0.1208 0.5039 -0.1024 C.2 1 UNK 0.0758 9 C2 -0.4863 -1.8622 0.5803 C.ar 1 UNK 0.0428 10 C3 -2.2097 0.2661 -0.4092 C.3 1 UNK 0.1662 11 C4 1.2972 1.3993 0.0938 C.ar 1 UNK 0.0006 12 C5 -2.5121 -0.4350 0.8955 C.2 1 UNK 0.2474 13 C6 1.4776 -1.4633 -0.7892 C.ar 1 UNK -0.0324 14 C7 -0.1002 -3.2059 0.6996 C.ar 1 UNK -0.0385 15 C8 1.8217 -2.8117 -0.7024 C.ar 1 UNK 0.0417 16 C9 1.0431 -3.6791 0.0561 C.ar 1 UNK -0.0416 17 C10 2.3819 0.9535 0.8381 C.ar 1 UNK -0.0526 18 C11 1.2941 2.6688 -0.4698 C.ar 1 UNK -0.0526 19 C12 -3.2786 1.2219 -0.8322 C.2 1 UNK 0.0751 20 C13 3.4821 1.7913 1.0220 C.ar 1 UNK -0.0611 21 C14 2.3941 3.5065 -0.2861 C.ar 1 UNK -0.0611 22 C15 3.4880 3.0677 0.4597 C.ar 1 UNK -0.0617 23 H -1.9775 -2.0607 1.9700 H 1 UNK 0.1549 24 H1 -2.1073 -0.4975 -1.1517 H 1 UNK 0.0704 25 H2 2.0631 -0.8201 -1.3446 H 1 UNK 0.0639 26 H3 -0.6686 -3.8513 1.2700 H 1 UNK 0.0637 27 H4 1.3110 -4.6719 0.1427 H 1 UNK 0.0633 28 H5 2.3740 0.0084 1.2525 H 1 UNK 0.0624 29 H6 0.4830 2.9902 -1.0210 H 1 UNK 0.0624 30 H7 4.2914 1.4667 1.5740 H 1 UNK 0.0618 31 H8 2.3986 4.4510 -0.7020 H 1 UNK 0.0618 32 H9 4.3019 3.6875 0.5955 H 1 UNK 0.0618 @BOND 1 1 15 1 2 2 12 2 3 3 19 ar 4 4 19 ar 5 5 9 1 6 5 12 am 7 6 8 2 8 6 10 1 9 7 8 1 10 7 9 ar 11 7 13 ar 12 8 11 1 13 9 14 ar 14 10 12 1 15 10 19 1 16 11 17 ar 17 11 18 ar 18 13 15 ar 19 14 16 ar 20 15 16 ar 21 17 20 ar 22 18 21 ar 23 20 22 ar 24 21 22 ar 25 5 23 1 26 10 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 20 30 1 33 21 31 1 34 22 32 1 @MOLECULE FDBD00494 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0312 -2.2991 -0.3989 Cl 1 UNK -0.0828 2 Cl1 -1.8837 2.8160 0.0701 Cl 1 UNK -0.0828 3 N 1.3412 0.0616 0.0217 N.2 1 UNK -0.0784 4 N1 2.5037 0.7663 -0.2755 N.pl3 1 UNK 0.0441 5 N2 4.8818 0.5427 -0.0715 N.pl3 1 UNK -0.2874 6 N3 3.5004 -1.1154 0.6806 N.pl3 1 UNK -0.2874 7 C -1.0694 0.2164 -0.1482 C.ar 1 UNK 0.0327 8 C1 -1.3065 -1.1581 -0.1583 C.ar 1 UNK 0.0510 9 C2 -2.1262 1.1051 0.0492 C.ar 1 UNK 0.0510 10 C3 -2.6006 -1.6439 0.0290 C.ar 1 UNK -0.0427 11 C4 -3.4202 0.6193 0.2365 C.ar 1 UNK -0.0427 12 C5 -3.6575 -0.7553 0.2265 C.ar 1 UNK -0.0590 13 C6 0.2869 0.7256 -0.3444 C.2 1 UNK 0.0762 14 C7 3.5812 0.1191 0.0832 C.cat 1 UNK 0.4041 15 H 5.0692 1.4147 -0.4883 H 1 UNK 0.2547 16 H1 5.6246 -0.0263 0.2347 H 1 UNK 0.2547 17 H2 2.6209 -1.5258 0.8455 H 1 UNK 0.2547 18 H3 4.3220 -1.5896 0.9438 H 1 UNK 0.2547 19 H4 -2.7761 -2.6608 0.0214 H 1 UNK 0.0632 20 H5 -4.2021 1.2768 0.3825 H 1 UNK 0.0632 21 H6 -4.6149 -1.1147 0.3652 H 1 UNK 0.0618 22 H7 0.4112 1.6477 -0.7908 H 1 UNK 0.0868 @BOND 1 1 8 1 2 2 9 1 3 3 4 1 4 3 13 2 5 4 14 2 6 5 14 1 7 6 14 1 8 7 8 ar 9 7 9 ar 10 7 13 1 11 8 10 ar 12 9 11 ar 13 10 12 ar 14 11 12 ar 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBD00495 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.0104 -1.5705 0.2987 P.3 1 UNK 0.3710 2 P1 0.9551 1.5850 0.3049 P.3 1 UNK 0.3710 3 O 1.2794 0.0281 -1.6634 O.3 1 UNK -0.3671 4 O1 2.5896 -1.3640 0.5695 O.3 1 UNK -0.3217 5 O2 0.9651 -2.6403 -0.9106 O.3 1 UNK -0.3217 6 O3 2.5402 1.4347 0.5772 O.3 1 UNK -0.3217 7 O4 0.8725 2.6553 -0.9024 O.3 1 UNK -0.3217 8 O5 0.2046 -1.9604 1.5032 O.2 1 UNK -0.2551 9 O6 0.1339 1.9439 1.5088 O.2 1 UNK -0.2551 10 N -4.4802 -0.0435 0.5546 N.4 1 UNK 0.2185 11 C 0.4630 -0.0014 -0.4812 C.3 1 UNK 0.2672 12 C1 -0.9982 -0.0215 -0.9779 C.3 1 UNK 0.0039 13 C2 -2.0664 -0.0543 0.1135 C.3 1 UNK -0.0089 14 C3 -3.4691 0.0089 -0.4949 C.3 1 UNK -0.0353 15 H 2.2155 0.0418 -1.4096 H 1 UNK 0.2117 16 H1 2.9533 -2.1614 0.9852 H 1 UNK 0.2198 17 H2 1.2433 -3.5101 -0.5834 H 1 UNK 0.2198 18 H3 2.8745 2.2434 0.9957 H 1 UNK 0.2198 19 H4 1.1196 3.5337 -0.5733 H 1 UNK 0.2198 20 H5 -5.4087 -0.0005 0.1346 H 1 UNK 0.1994 21 H6 -4.3558 0.7476 1.1863 H 1 UNK 0.1994 22 H7 -4.3833 -0.9142 1.0769 H 1 UNK 0.1994 23 H8 -1.1259 -0.8900 -1.5896 H 1 UNK 0.0307 24 H9 -1.1422 0.9010 -1.5005 H 1 UNK 0.0307 25 H10 -1.9285 0.7838 0.7643 H 1 UNK 0.0318 26 H11 -1.9707 -0.9699 0.6588 H 1 UNK 0.0318 27 H12 -3.5755 0.9223 -1.0419 H 1 UNK 0.0813 28 H13 -3.6026 -0.8280 -1.1481 H 1 UNK 0.0813 @BOND 1 1 4 1 2 1 5 1 3 1 8 2 4 1 11 1 5 2 6 1 6 2 7 1 7 2 9 2 8 2 11 1 9 3 11 1 10 10 14 1 11 11 12 1 12 12 13 1 13 13 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 12 23 1 23 12 24 1 24 13 25 1 25 13 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD00496 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.7310 3.3761 0.3727 Cl 1 UNK -0.0408 2 F -1.3993 -0.5472 1.8143 F 1 UNK -0.2328 3 O -1.7054 0.0696 -1.1029 O.3 1 UNK -0.3091 4 O1 -4.3423 -1.2614 -0.0173 O.3 1 UNK -0.3859 5 O2 -2.0584 2.8248 -0.8623 O.3 1 UNK -0.3924 6 N 0.0825 -1.3110 -0.3602 N.ar 1 UNK -0.1330 7 N1 2.0911 -2.2896 -0.3110 N.ar 1 UNK -0.2989 8 N2 0.7452 1.0011 -0.0126 N.ar 1 UNK -0.1537 9 N3 3.1656 1.2096 0.2204 N.ar 1 UNK -0.2004 10 N4 4.6346 -0.6757 0.1076 N.pl3 1 UNK -0.3412 11 C -1.3652 -1.1734 -0.4649 C.3 1 UNK 0.3032 12 C1 -3.3547 -0.4102 0.5562 C.3 1 UNK 0.1235 13 C2 -2.1086 -1.2065 0.8606 C.3 1 UNK 0.2175 14 C3 -2.8801 0.6164 -0.4694 C.3 1 UNK 0.1172 15 C4 -2.4930 1.9471 0.1614 C.3 1 UNK 0.0732 16 C5 0.9936 -0.3093 -0.1563 C.ar 1 UNK 0.3382 17 C6 0.7954 -2.4816 -0.4454 C.ar 1 UNK 0.2499 18 C7 2.2292 -0.9363 -0.1296 C.ar 1 UNK 0.1770 19 C8 3.3421 -0.1250 0.0672 C.ar 1 UNK 0.1514 20 C9 1.8968 1.6827 0.1717 C.ar 1 UNK 0.2299 21 H -4.6351 -1.9081 0.6437 H 1 UNK 0.2100 22 H1 -1.8086 3.6773 -0.4728 H 1 UNK 0.2095 23 H2 2.8042 -2.9679 -0.3353 H 1 UNK 0.1712 24 H3 5.4145 -0.0914 0.2475 H 1 UNK 0.1438 25 H4 4.7601 -1.6458 -0.0040 H 1 UNK 0.1438 26 H5 -1.6699 -2.0262 -1.0349 H 1 UNK 0.1448 27 H6 -3.7941 0.0389 1.4223 H 1 UNK 0.0652 28 H7 -2.2867 -2.1993 1.2176 H 1 UNK 0.0775 29 H8 -3.6813 0.8042 -1.1532 H 1 UNK 0.0648 30 H9 -3.3398 2.3685 0.6617 H 1 UNK 0.0584 31 H10 -1.7076 1.7989 0.8728 H 1 UNK 0.0584 32 H11 0.3645 -3.4069 -0.5975 H 1 UNK 0.1600 @BOND 1 1 20 1 2 2 13 1 3 3 11 1 4 3 14 1 5 4 12 1 6 5 15 1 7 6 11 1 8 6 16 ar 9 6 17 ar 10 7 17 ar 11 7 18 ar 12 8 16 ar 13 8 20 ar 14 9 19 ar 15 9 20 ar 16 10 19 1 17 11 13 1 18 12 13 1 19 12 14 1 20 14 15 1 21 16 18 ar 22 18 19 ar 23 4 21 1 24 5 22 1 25 7 23 1 26 10 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 15 31 1 34 17 32 1 @MOLECULE FDBD00497 69 68 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.7221 -0.9050 -2.6150 O.3 1 UNK -0.3950 2 C 9.3386 1.3550 1.5826 C.3 1 UNK -0.0531 3 C1 10.3892 1.1589 0.4745 C.3 1 UNK -0.0531 4 C2 7.9986 1.7742 0.9497 C.3 1 UNK -0.0531 5 C3 11.7340 0.7636 1.1109 C.3 1 UNK -0.0531 6 C4 6.9344 1.9538 2.0498 C.3 1 UNK -0.0531 7 C5 12.7923 0.5933 0.0060 C.3 1 UNK -0.0531 8 C6 6.5865 0.5934 2.6865 C.3 1 UNK -0.0531 9 C7 14.1462 0.2379 0.6468 C.3 1 UNK -0.0531 10 C8 5.8840 -0.3152 1.6590 C.3 1 UNK -0.0531 11 C9 15.2119 0.0982 -0.4554 C.3 1 UNK -0.0531 12 C10 4.4918 0.2524 1.3250 C.3 1 UNK -0.0531 13 C11 16.5732 -0.2236 0.1876 C.3 1 UNK -0.0531 14 C12 3.8061 -0.6518 0.2848 C.3 1 UNK -0.0531 15 C13 17.6432 -0.3406 -0.9130 C.3 1 UNK -0.0531 16 C14 2.4054 -0.0961 -0.0299 C.3 1 UNK -0.0530 17 C15 19.0088 -0.6403 -0.2683 C.3 1 UNK -0.0531 18 C16 1.7101 -1.0116 -1.0540 C.3 1 UNK -0.0510 19 C17 20.0803 -0.7486 -1.3684 C.3 1 UNK -0.0533 20 C18 0.2992 -0.4702 -1.3479 C.3 1 UNK -0.0297 21 C19 21.4476 -1.0408 -0.7235 C.3 1 UNK -0.0559 22 C20 -0.4015 -1.3916 -2.3632 C.3 1 UNK 0.0442 23 C21 22.5209 -1.1482 -1.8225 C.3 1 UNK -0.0653 24 H -2.1640 -1.4852 -3.2546 H 1 UNK 0.2094 25 H1 9.6689 2.1175 2.2566 H 1 UNK 0.0265 26 H2 9.2091 0.4378 2.1183 H 1 UNK 0.0265 27 H3 10.5070 2.0715 -0.0716 H 1 UNK 0.0265 28 H4 10.0672 0.3856 -0.1912 H 1 UNK 0.0265 29 H5 7.6772 1.0175 0.2649 H 1 UNK 0.0265 30 H6 8.1283 2.7002 0.4295 H 1 UNK 0.0265 31 H7 11.6204 -0.1586 1.6416 H 1 UNK 0.0265 32 H8 12.0466 1.5290 1.7902 H 1 UNK 0.0265 33 H9 6.0512 2.3785 1.6203 H 1 UNK 0.0265 34 H10 7.3230 2.6026 2.8067 H 1 UNK 0.0265 35 H11 12.8858 1.5070 -0.5429 H 1 UNK 0.0265 36 H12 12.4937 -0.1910 -0.6578 H 1 UNK 0.0265 37 H13 5.9359 0.7507 3.5213 H 1 UNK 0.0265 38 H14 7.4899 0.1195 3.0093 H 1 UNK 0.0265 39 H15 14.0582 -0.6869 1.1777 H 1 UNK 0.0265 40 H16 14.4343 1.0122 1.3268 H 1 UNK 0.0265 41 H17 5.7778 -1.2981 2.0683 H 1 UNK 0.0265 42 H18 6.4714 -0.3576 0.7657 H 1 UNK 0.0265 43 H19 15.2830 1.0155 -1.0016 H 1 UNK 0.0265 44 H20 14.9356 -0.6921 -1.1217 H 1 UNK 0.0265 45 H21 4.5953 1.2400 0.9264 H 1 UNK 0.0265 46 H22 3.8978 0.2876 2.2143 H 1 UNK 0.0265 47 H23 16.5065 -1.1490 0.7206 H 1 UNK 0.0265 48 H24 16.8421 0.5589 0.8660 H 1 UNK 0.0265 49 H25 3.7172 -1.6434 0.6768 H 1 UNK 0.0265 50 H26 4.3914 -0.6749 -0.6106 H 1 UNK 0.0265 51 H27 17.6990 0.5797 -1.4560 H 1 UNK 0.0265 52 H28 17.3822 -1.1334 -1.5826 H 1 UNK 0.0265 53 H29 2.4954 0.8898 -0.4358 H 1 UNK 0.0265 54 H30 1.8253 -0.0595 0.8685 H 1 UNK 0.0265 55 H31 18.9548 -1.5637 0.2697 H 1 UNK 0.0265 56 H32 19.2670 0.1494 0.4059 H 1 UNK 0.0265 57 H33 1.6367 -2.0020 -0.6557 H 1 UNK 0.0266 58 H34 2.2804 -1.0337 -1.9591 H 1 UNK 0.0266 59 H35 20.1306 0.1730 -1.9097 H 1 UNK 0.0265 60 H36 19.8247 -1.5419 -2.0394 H 1 UNK 0.0265 61 H37 0.3732 0.5171 -1.7537 H 1 UNK 0.0287 62 H38 -0.2682 -0.4409 -0.4412 H 1 UNK 0.0287 63 H39 21.3972 -1.9628 -0.1828 H 1 UNK 0.0263 64 H40 21.7024 -0.2473 -0.0524 H 1 UNK 0.0263 65 H41 0.1546 -1.4036 -3.2772 H 1 UNK 0.0557 66 H42 -0.4562 -2.3838 -1.9664 H 1 UNK 0.0557 67 H43 22.2661 -1.9417 -2.4936 H 1 UNK 0.0230 68 H44 23.4711 -1.3513 -1.3744 H 1 UNK 0.0230 69 H45 22.5713 -0.2262 -2.3632 H 1 UNK 0.0230 @BOND 1 22 1 1 2 2 3 1 3 4 2 1 4 3 5 1 5 6 4 1 6 5 7 1 7 8 6 1 8 7 9 1 9 10 8 1 10 9 11 1 11 12 10 1 12 11 13 1 13 14 12 1 14 13 15 1 15 16 14 1 16 15 17 1 17 18 16 1 18 17 19 1 19 20 18 1 20 19 21 1 21 20 22 1 22 21 23 1 23 1 24 1 24 2 25 1 25 2 26 1 26 3 27 1 27 3 28 1 28 4 29 1 29 4 30 1 30 5 31 1 31 5 32 1 32 6 33 1 33 6 34 1 34 7 35 1 35 7 36 1 36 8 37 1 37 8 38 1 38 9 39 1 39 9 40 1 40 10 41 1 41 10 42 1 42 11 43 1 43 11 44 1 44 12 45 1 45 12 46 1 46 13 47 1 47 13 48 1 48 14 49 1 49 14 50 1 50 15 51 1 51 15 52 1 52 16 53 1 53 16 54 1 54 17 55 1 55 17 56 1 56 18 57 1 57 18 58 1 58 19 59 1 59 19 60 1 60 20 61 1 61 20 62 1 62 21 63 1 63 21 64 1 64 22 65 1 65 22 66 1 66 23 67 1 67 23 68 1 68 23 69 1 @MOLECULE FDBD00498 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5808 1.0221 -0.4692 N.4 1 UNK -0.2469 2 N1 3.3726 0.1767 1.4257 N.4 1 UNK -0.2497 3 C 0.7254 -0.5220 -1.0827 C.3 1 UNK 0.0468 4 C1 -0.6070 -0.5034 -0.4073 C.3 1 UNK -0.0335 5 C2 -1.3933 0.6486 -0.3985 C.3 1 UNK -0.0437 6 C3 1.8712 -0.0633 -0.1668 C.3 1 UNK 0.1485 7 C4 1.1107 -1.8508 -1.7797 C.3 1 UNK -0.0508 8 C5 -2.6342 0.6411 0.2383 C.3 1 UNK -0.0473 9 C6 -1.0618 -1.6631 0.2203 C.3 1 UNK -0.0576 10 C7 -0.9054 1.8923 -1.0710 C.3 1 UNK -0.0392 11 C8 -3.0890 -0.5186 0.8659 C.3 1 UNK -0.0586 12 C9 -2.3029 -1.6708 0.8569 C.3 1 UNK -0.0612 13 C10 2.3293 -0.5881 0.9675 C.3 1 UNK 0.1318 14 C11 -3.4951 1.8616 0.2631 C.3 1 UNK -0.0395 15 C12 3.4986 1.1377 0.5375 C.3 1 UNK 0.2425 16 H 2.4688 1.6131 -1.2486 H 1 UNK 0.3104 17 H1 3.9083 0.0366 2.2397 H 1 UNK 0.3101 18 H2 0.5913 0.1943 -1.8662 H 1 UNK 0.0432 19 H3 1.2589 -2.6109 -1.0414 H 1 UNK 0.0240 20 H4 2.0143 -1.7129 -2.3359 H 1 UNK 0.0240 21 H5 0.3250 -2.1464 -2.4432 H 1 UNK 0.0240 22 H6 -0.4800 -2.5155 0.2136 H 1 UNK 0.0621 23 H7 0.0573 1.7109 -1.5013 H 1 UNK 0.0278 24 H8 -0.8317 2.6812 -0.3519 H 1 UNK 0.0278 25 H9 -1.5928 2.1746 -1.8409 H 1 UNK 0.0278 26 H10 -4.0072 -0.5241 1.3370 H 1 UNK 0.0620 27 H11 -2.6395 -2.5288 1.3212 H 1 UNK 0.0618 28 H12 1.9593 -1.4342 1.4283 H 1 UNK 0.1121 29 H13 -3.0033 2.6556 -0.2589 H 1 UNK 0.0278 30 H14 -3.6686 2.1552 1.2773 H 1 UNK 0.0278 31 H15 -4.4301 1.6482 -0.2113 H 1 UNK 0.0278 32 H16 4.2047 1.8883 0.5934 H 1 UNK 0.1581 @BOND 1 1 6 1 2 1 15 1 3 2 13 1 4 2 15 1 5 3 4 1 6 3 6 1 7 3 7 1 8 4 5 1 9 4 9 1 10 5 8 1 11 5 10 1 12 6 13 1 13 8 11 1 14 8 14 1 15 9 12 1 16 11 12 1 17 1 16 1 18 2 17 1 19 3 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 @MOLECULE FDBD00499 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1675 -1.2750 -0.2485 S.O2 1 UNK 0.0744 2 O 1.1709 -2.5850 0.3893 O.2 1 UNK -0.1499 3 O1 1.5888 -1.1505 -1.6372 O.2 1 UNK -0.1499 4 O2 2.4302 1.5112 -0.8735 O.2 1 UNK -0.2745 5 N 2.0936 -0.1934 0.7062 N.am 1 UNK -0.1857 6 N1 -4.2760 1.0753 0.2018 N.pl3 1 UNK -0.3580 7 C -0.4309 -0.5850 -0.1165 C.ar 1 UNK 0.1087 8 C1 -1.2820 -0.9888 0.9123 C.ar 1 UNK -0.0333 9 C2 -0.8569 0.3700 -1.0398 C.ar 1 UNK -0.0333 10 C3 -2.9850 0.5171 0.0947 C.ar 1 UNK 0.0247 11 C4 -2.5591 -0.4378 1.0178 C.ar 1 UNK -0.0392 12 C5 -2.1340 0.9211 -0.9341 C.ar 1 UNK -0.0392 13 C6 2.6228 1.0545 0.2477 C.2 1 UNK 0.2289 14 C7 3.4502 1.7662 1.2796 C.3 1 UNK 0.0136 15 H 2.2748 -0.4499 1.6393 H 1 UNK 0.1765 16 H1 -4.8768 0.7904 0.9278 H 1 UNK 0.1423 17 H2 -4.5762 1.7498 -0.4494 H 1 UNK 0.1423 18 H3 -0.9668 -1.6952 1.5954 H 1 UNK 0.0638 19 H4 -0.2273 0.6688 -1.8010 H 1 UNK 0.0638 20 H5 -3.1888 -0.7367 1.7788 H 1 UNK 0.0636 21 H6 -2.4492 1.6277 -1.6170 H 1 UNK 0.0636 22 H7 3.8129 2.6870 0.8728 H 1 UNK 0.0323 23 H8 4.2784 1.1495 1.5601 H 1 UNK 0.0323 24 H9 2.8488 1.9691 2.1410 H 1 UNK 0.0323 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 7 1 5 4 13 2 6 5 13 am 7 6 10 1 8 7 8 ar 9 7 9 ar 10 8 11 ar 11 9 12 ar 12 10 11 ar 13 10 12 ar 14 13 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 11 20 1 21 12 21 1 22 14 22 1 23 14 23 1 24 14 24 1 @MOLECULE FDBD00500 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0953 -0.1765 -1.9448 O.3 1 UNK -0.3804 2 O1 -0.5935 2.5641 0.6946 O.2 1 UNK -0.2970 3 O2 4.3394 1.6493 0.1860 O.2 1 UNK -0.2919 4 O3 6.7788 0.5538 -0.4633 O.3 1 UNK -0.3874 5 O4 -6.2430 0.0396 -1.5161 O.2 1 UNK -0.2879 6 C 1.8533 0.1546 0.1711 C.3 1 UNK 0.0134 7 C1 0.9628 -1.0753 -0.1324 C.3 1 UNK -0.0286 8 C2 -0.4228 -0.9922 0.5260 C.3 1 UNK -0.0267 9 C3 -1.1637 0.2792 -0.0042 C.3 1 UNK 0.0331 10 C4 3.1616 -0.2955 -0.5270 C.3 1 UNK 0.1318 11 C5 1.8624 -2.2596 0.2131 C.3 1 UNK -0.0463 12 C6 1.1619 1.3894 -0.4164 C.3 1 UNK 0.0148 13 C7 3.2789 -1.7964 -0.1832 C.3 1 UNK -0.0162 14 C8 -2.6206 0.4151 0.5653 C.3 1 UNK 0.0174 15 C9 -1.2440 -2.2612 0.2532 C.3 1 UNK -0.0455 16 C10 -0.2406 1.5103 0.1688 C.2 1 UNK 0.1384 17 C11 2.0961 0.3819 1.6891 C.3 1 UNK -0.0559 18 C12 -2.6491 -2.1579 0.8354 C.3 1 UNK -0.0302 19 C13 -3.3400 -0.9194 0.3215 C.2 1 UNK -0.0556 20 C14 4.3950 0.4646 -0.1403 C.2 1 UNK 0.1902 21 C15 -2.6433 0.7134 2.0815 C.3 1 UNK -0.0517 22 C16 -3.3520 1.5604 -0.1237 C.2 1 UNK -0.0698 23 C17 -4.4968 -1.0325 -0.3506 C.2 1 UNK -0.0149 24 C18 5.6969 -0.3070 -0.1765 C.3 1 UNK 0.1052 25 C19 -4.5024 1.4520 -0.7959 C.2 1 UNK -0.0180 26 C20 -5.1704 0.1459 -0.9312 C.2 1 UNK 0.1787 27 H 2.3139 -0.6485 -2.2727 H 1 UNK 0.2108 28 H1 7.6027 0.0423 -0.4822 H 1 UNK 0.2100 29 H2 0.6485 -1.1624 -1.1515 H 1 UNK 0.0310 30 H3 -0.3034 -0.9165 1.5866 H 1 UNK 0.0311 31 H4 -1.3470 0.1904 -1.0546 H 1 UNK 0.0392 32 H5 1.5777 -3.1266 -0.3457 H 1 UNK 0.0269 33 H6 1.7974 -2.5325 1.2457 H 1 UNK 0.0269 34 H7 1.0978 1.2906 -1.4799 H 1 UNK 0.0348 35 H8 1.7272 2.2650 -0.1741 H 1 UNK 0.0348 36 H9 3.9571 -1.9381 0.6322 H 1 UNK 0.0297 37 H10 3.6547 -2.3580 -1.0128 H 1 UNK 0.0297 38 H11 -0.7459 -3.0986 0.6954 H 1 UNK 0.0271 39 H12 -1.3295 -2.3825 -0.8065 H 1 UNK 0.0271 40 H13 2.5790 -0.4773 2.1056 H 1 UNK 0.0236 41 H14 1.1586 0.5376 2.1809 H 1 UNK 0.0236 42 H15 2.7179 1.2419 1.8260 H 1 UNK 0.0236 43 H16 -2.5862 -2.1097 1.9025 H 1 UNK 0.0310 44 H17 -3.2122 -3.0183 0.5394 H 1 UNK 0.0310 45 H18 -2.1378 -0.0699 2.6067 H 1 UNK 0.0241 46 H19 -3.6572 0.7721 2.4183 H 1 UNK 0.0241 47 H20 -2.1506 1.6445 2.2692 H 1 UNK 0.0241 48 H21 -2.9238 2.4976 -0.0667 H 1 UNK 0.0582 49 H22 -4.9249 -1.9646 -0.4639 H 1 UNK 0.0655 50 H23 5.8581 -0.7689 0.7751 H 1 UNK 0.0637 51 H24 5.6354 -1.0501 -0.9439 H 1 UNK 0.0637 52 H25 -4.9261 2.2902 -1.2236 H 1 UNK 0.0653 @BOND 1 1 10 1 2 2 16 2 3 3 20 2 4 4 24 1 5 5 26 2 6 6 7 1 7 6 10 1 8 6 12 1 9 6 17 1 10 7 8 1 11 7 11 1 12 8 9 1 13 8 15 1 14 9 14 1 15 9 16 1 16 10 13 1 17 10 20 1 18 11 13 1 19 12 16 1 20 14 19 1 21 14 21 1 22 14 22 1 23 15 18 1 24 18 19 1 25 19 23 2 26 20 24 1 27 22 25 2 28 23 26 1 29 25 26 1 30 1 27 1 31 4 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 25 52 1 @MOLECULE FDBD00501 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.6629 -1.4162 -0.5732 Cl 1 UNK -0.0835 2 O 0.3630 1.1349 1.0716 O.3 1 UNK -0.4750 3 O1 2.3315 -0.6985 0.1791 O.3 1 UNK -0.4622 4 O2 1.5257 -0.0414 -1.8758 O.2 1 UNK -0.2463 5 C 1.2946 1.4385 0.0422 C.3 1 UNK 0.2005 6 C1 0.6334 2.4171 -0.9271 C.3 1 UNK -0.0145 7 C2 2.5275 2.0614 0.6894 C.3 1 UNK -0.0145 8 C3 1.7070 0.1590 -0.6806 C.2 1 UNK 0.3508 9 C4 -0.8103 0.5392 0.6879 C.ar 1 UNK 0.1222 10 C5 2.7999 -1.9216 -0.3979 C.3 1 UNK 0.0898 11 C6 -0.8919 -0.8473 0.6334 C.ar 1 UNK -0.0185 12 C7 -1.9057 1.3281 0.3566 C.ar 1 UNK -0.0185 13 C8 -2.0857 -1.4534 0.2419 C.ar 1 UNK -0.0399 14 C9 -3.0994 0.7220 -0.0349 C.ar 1 UNK -0.0399 15 C10 3.4628 -2.7530 0.6795 C.3 1 UNK -0.0306 16 C11 -3.1894 -0.6688 -0.0922 C.ar 1 UNK 0.0412 17 H 0.3526 3.3054 -0.4009 H 1 UNK 0.0273 18 H1 -0.2377 1.9641 -1.3524 H 1 UNK 0.0273 19 H2 1.3222 2.6671 -1.7068 H 1 UNK 0.0273 20 H3 2.2475 2.9597 1.1988 H 1 UNK 0.0273 21 H4 3.2498 2.2902 -0.0661 H 1 UNK 0.0273 22 H5 2.9500 1.3712 1.3895 H 1 UNK 0.0273 23 H6 3.5077 -1.7057 -1.1707 H 1 UNK 0.0694 24 H7 1.9768 -2.4622 -0.8164 H 1 UNK 0.0694 25 H8 -0.0736 -1.4252 0.8813 H 1 UNK 0.0654 26 H9 -1.8362 2.3568 0.4001 H 1 UNK 0.0654 27 H10 -2.1523 -2.4824 0.1995 H 1 UNK 0.0633 28 H11 -3.9160 1.3025 -0.2822 H 1 UNK 0.0633 29 H12 4.2849 -2.2085 1.0949 H 1 UNK 0.0262 30 H13 3.8192 -3.6683 0.2550 H 1 UNK 0.0262 31 H14 2.7528 -2.9699 1.4501 H 1 UNK 0.0262 @BOND 1 1 16 1 2 2 5 1 3 2 9 1 4 3 8 1 5 3 10 1 6 4 8 2 7 5 6 1 8 5 7 1 9 5 8 1 10 9 11 ar 11 9 12 ar 12 10 15 1 13 11 13 ar 14 12 14 ar 15 13 16 ar 16 14 16 ar 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @MOLECULE FDBD00502 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.1632 4.6534 -0.4452 F 1 UNK -0.2055 2 O 8.2678 1.5113 -0.2725 O.3 1 UNK -0.4951 3 N 1.5525 -2.3912 0.3812 N.4 1 UNK 0.2356 4 N1 -2.0196 -1.7262 0.8237 N.3 1 UNK -0.2727 5 N2 -3.7509 -0.1400 0.7080 N.4 1 UNK -0.1567 6 N3 -3.8975 -1.8783 -0.6694 N.4 1 UNK -0.2830 7 C -1.3348 -2.9456 0.4394 C.3 1 UNK 0.0368 8 C1 -0.5615 -2.7285 -0.8627 C.3 1 UNK 0.0063 9 C2 -0.3852 -3.3908 1.5536 C.3 1 UNK 0.0063 10 C3 0.6772 -1.8486 -0.6660 C.3 1 UNK -0.0302 11 C4 0.8468 -2.4869 1.6657 C.3 1 UNK -0.0302 12 C5 2.7561 -1.5711 0.5183 C.3 1 UNK -0.0278 13 C6 3.5697 -1.5717 -0.7764 C.3 1 UNK 0.0127 14 C7 -3.1899 -1.3033 0.2709 C.3 1 UNK 0.3534 15 C8 4.8252 -0.7476 -0.6414 C.3 1 UNK -0.0421 16 C9 -4.9083 0.0522 -0.0020 C.3 1 UNK 0.2343 17 C10 -3.2369 0.7433 1.7322 C.3 1 UNK 0.1797 18 C11 -4.9773 -1.0459 -0.8550 C.3 1 UNK 0.1172 19 C12 -5.8713 1.0615 0.0276 C.3 1 UNK 0.0119 20 C13 -2.3269 1.7901 1.1486 C.3 1 UNK 0.0175 21 C14 4.7916 0.6015 -0.9592 C.3 1 UNK -0.0549 22 C15 5.9928 -1.3533 -0.2023 C.3 1 UNK -0.0549 23 C16 -6.0646 -1.1603 -1.7376 C.3 1 UNK -0.0317 24 C17 -6.9466 0.9316 -0.8574 C.3 1 UNK -0.0554 25 C18 -7.0435 -0.1586 -1.7252 C.3 1 UNK -0.0594 26 C19 5.9535 1.3635 -0.8350 C.3 1 UNK -0.0197 27 C20 7.1545 -0.5914 -0.0779 C.3 1 UNK -0.0197 28 C21 -2.8591 3.0001 0.7250 C.3 1 UNK -0.0499 29 C22 -0.9671 1.5315 1.0423 C.3 1 UNK -0.0499 30 C23 7.1350 0.7669 -0.3943 C.3 1 UNK 0.1201 31 C24 -2.0151 3.9704 0.1846 C.3 1 UNK -0.0260 32 C25 -0.1233 2.5018 0.5020 C.3 1 UNK -0.0260 33 C26 -0.6472 3.7213 0.0731 C.3 1 UNK 0.1234 34 C27 9.4407 0.8389 0.1833 C.3 1 UNK 0.0788 35 H 1.8287 -3.3329 0.1032 H 1 UNK 0.2033 36 H1 -1.6134 -1.1702 1.5273 H 1 UNK 0.1533 37 H2 -3.7003 -2.7204 -1.1397 H 1 UNK 0.1731 38 H3 -2.0618 -3.7146 0.2815 H 1 UNK 0.0503 39 H4 -1.2088 -2.2571 -1.5724 H 1 UNK 0.0335 40 H5 -0.2306 -3.6852 -1.2093 H 1 UNK 0.0335 41 H6 -0.0611 -4.3900 1.3502 H 1 UNK 0.0335 42 H7 -0.9182 -3.3328 2.4796 H 1 UNK 0.0335 43 H8 1.2215 -1.8012 -1.5860 H 1 UNK 0.0815 44 H9 0.3559 -0.8726 -0.3674 H 1 UNK 0.0815 45 H10 0.5358 -1.5084 1.9671 H 1 UNK 0.0815 46 H11 1.5132 -2.9096 2.3883 H 1 UNK 0.0815 47 H12 3.3587 -1.9637 1.3105 H 1 UNK 0.0818 48 H13 2.4608 -0.5657 0.7350 H 1 UNK 0.0818 49 H14 2.9701 -1.1651 -1.5639 H 1 UNK 0.0365 50 H15 3.8524 -2.5804 -0.9944 H 1 UNK 0.0365 51 H16 -2.6894 0.1656 2.4474 H 1 UNK 0.1086 52 H17 -4.0644 1.2376 2.1968 H 1 UNK 0.1086 53 H18 -5.7939 1.8646 0.6711 H 1 UNK 0.0684 54 H19 3.9150 1.0381 -1.2847 H 1 UNK 0.0621 55 H20 6.0021 -2.3587 0.0303 H 1 UNK 0.0621 56 H21 -6.1402 -1.9641 -2.3804 H 1 UNK 0.0640 57 H22 -7.6825 1.6551 -0.8694 H 1 UNK 0.0620 58 H23 -7.8487 -0.2271 -2.3671 H 1 UNK 0.0618 59 H24 5.9390 2.3685 -1.0691 H 1 UNK 0.0654 60 H25 8.0285 -1.0327 0.2483 H 1 UNK 0.0654 61 H26 -3.8717 3.1805 0.8092 H 1 UNK 0.0623 62 H27 -0.5834 0.6280 1.3607 H 1 UNK 0.0623 63 H28 -2.4028 4.8726 -0.1327 H 1 UNK 0.0646 64 H29 0.8887 2.3174 0.4196 H 1 UNK 0.0646 65 H30 10.2531 1.5335 0.2339 H 1 UNK 0.0660 66 H31 9.6872 0.0508 -0.4971 H 1 UNK 0.0660 67 H32 9.2615 0.4282 1.1550 H 1 UNK 0.0660 @BOND 1 1 33 1 2 2 30 1 3 2 34 1 4 3 10 1 5 3 11 1 6 3 12 1 7 4 7 1 8 4 14 1 9 5 14 1 10 5 16 1 11 5 17 1 12 6 14 1 13 6 18 1 14 7 8 1 15 7 9 1 16 8 10 1 17 9 11 1 18 12 13 1 19 13 15 1 20 15 21 1 21 15 22 1 22 16 18 1 23 16 19 1 24 17 20 1 25 18 23 1 26 19 24 1 27 20 28 1 28 20 29 1 29 21 26 1 30 22 27 1 31 23 25 1 32 24 25 1 33 26 30 1 34 27 30 1 35 28 31 1 36 29 32 1 37 31 33 1 38 32 33 1 39 3 35 1 40 4 36 1 41 6 37 1 42 7 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 11 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 13 50 1 55 17 51 1 56 17 52 1 57 19 53 1 58 21 54 1 59 22 55 1 60 23 56 1 61 24 57 1 62 25 58 1 63 26 59 1 64 27 60 1 65 28 61 1 66 29 62 1 67 31 63 1 68 32 64 1 69 34 65 1 70 34 66 1 71 34 67 1 @MOLECULE FDBD00503 801 838 0 0 0 SMALL USER_CHARGES @ATOM 1 O 7.4066 -0.2505 0.2489 O.3 1 UNK -0.3391 2 O1 8.5315 -3.7104 0.3250 O.3 1 UNK -0.3391 3 O2 7.5729 3.4153 -0.0082 O.3 1 UNK -0.3391 4 O3 8.3245 -7.3738 0.4658 O.3 1 UNK -0.3391 5 O4 6.4347 6.9090 0.0517 O.3 1 UNK -0.3391 6 O5 9.5707 -10.8201 0.2816 O.3 1 UNK -0.3391 7 O6 6.7975 10.5700 -0.1686 O.3 1 UNK -0.3391 8 O7 5.8406 14.1188 -0.1037 O.3 1 UNK -0.3391 9 O8 9.5177 -14.4752 0.1082 O.3 1 UNK -0.3391 10 O9 6.3625 17.7664 -0.0870 O.3 1 UNK -0.3391 11 O10 10.8795 -17.8853 -0.0372 O.3 1 UNK -0.3391 12 O11 5.4341 21.3286 0.0379 O.3 1 UNK -0.3391 13 O12 10.9474 -21.5523 0.2015 O.3 1 UNK -0.3391 14 O13 5.9465 24.9767 -0.0060 O.3 1 UNK -0.3391 15 O14 12.3679 -24.9319 -0.0548 O.3 1 UNK -0.3391 16 O15 12.5351 -28.5887 0.2617 O.3 1 UNK -0.3391 17 O16 4.9925 28.5330 0.0151 O.3 1 UNK -0.3391 18 O17 13.9943 -31.9599 0.0728 O.3 1 UNK -0.3391 19 O18 5.4456 32.1849 -0.1373 O.3 1 UNK -0.3391 20 O19 14.2258 -35.5892 0.1917 O.3 1 UNK -0.3391 21 O20 8.8973 1.0582 -1.0390 O.3 1 UNK -0.3363 22 O21 6.4804 -2.6838 1.0037 O.3 1 UNK -0.3363 23 O22 5.6919 4.2990 1.1317 O.3 1 UNK -0.3363 24 O23 10.1701 -6.0423 -0.1903 O.3 1 UNK -0.3363 25 O24 7.9900 8.1561 -1.2125 O.3 1 UNK -0.3363 26 O25 7.3879 -10.1024 0.8714 O.3 1 UNK -0.3363 27 O26 4.9564 11.5336 0.9672 O.3 1 UNK -0.3363 28 O27 4.3989 35.7173 -0.1653 O.3 1 UNK -0.3391 29 O28 10.8863 -13.1466 -1.2767 O.3 1 UNK -0.3363 30 O29 7.5713 15.3323 -1.1673 O.3 1 UNK -0.3363 31 O30 8.9711 -17.1361 1.1503 O.3 1 UNK -0.3363 32 O31 4.5246 18.7334 1.0449 O.3 1 UNK -0.3363 33 O32 12.3976 -20.1349 -1.0171 O.3 1 UNK -0.3363 34 O33 7.1343 22.5283 -1.0875 O.3 1 UNK -0.3363 35 O34 10.5033 -24.2324 1.2282 O.3 1 UNK -0.3363 36 O35 4.1047 25.9640 1.1023 O.3 1 UNK -0.3363 37 O36 13.8529 -27.1911 -1.1231 O.3 1 UNK -0.3363 38 O37 6.6885 29.7212 -1.1310 O.3 1 UNK -0.3363 39 O38 12.2952 -31.1906 1.5311 O.3 1 UNK -0.3363 40 O39 15.7801 -38.8989 -0.1274 O.3 1 UNK -0.3391 41 O40 3.5871 33.1559 0.9497 O.3 1 UNK -0.3363 42 O41 4.7609 39.3832 -0.2183 O.3 1 UNK -0.3391 43 O42 15.6073 -33.9306 -0.8382 O.3 1 UNK -0.3363 44 O43 6.0814 36.9794 -1.2509 O.3 1 UNK -0.3363 45 O44 13.7282 -38.3732 0.9434 O.3 1 UNK -0.3363 46 O45 16.0866 -42.5554 -0.0810 O.3 1 UNK -0.3391 47 O46 3.6503 42.8937 -0.1014 O.3 1 UNK -0.3391 48 O47 2.8857 40.2667 0.9188 O.3 1 UNK -0.3363 49 O48 17.3799 -41.0275 -1.3551 O.3 1 UNK -0.3363 50 O49 17.5949 -45.8916 -0.2135 O.3 1 UNK -0.3391 51 O50 5.2827 44.2068 -1.2023 O.3 1 UNK -0.3363 52 O51 15.7672 -45.0443 1.0713 O.3 1 UNK -0.3363 53 O52 3.9529 46.5640 -0.0674 O.3 1 UNK -0.3391 54 O53 2.0694 47.3947 1.0968 O.3 1 UNK -0.3363 55 O54 19.0825 -47.9747 -1.3516 O.3 1 UNK -0.3363 56 O55 17.7846 -49.5511 -0.1069 O.3 1 UNK -0.3391 57 O56 2.7903 50.0538 0.1296 O.3 1 UNK -0.3391 58 O57 4.3462 51.3630 -1.0775 O.3 1 UNK -0.3363 59 O58 17.3586 -52.0238 1.1050 O.3 1 UNK -0.3363 60 O59 19.2199 -52.9223 -0.0963 O.3 1 UNK -0.3391 61 O60 3.0434 53.7276 0.0192 O.3 1 UNK -0.3391 62 O61 1.2675 54.6023 1.3122 O.3 1 UNK -0.3363 63 O62 20.6663 -55.0103 -1.2441 O.3 1 UNK -0.3363 64 O63 19.3490 -56.5842 -0.0179 O.3 1 UNK -0.3391 65 O64 1.8505 57.2105 0.1208 O.3 1 UNK -0.3391 66 O65 9.6089 0.1531 1.9047 O.3 1 UNK -0.3837 67 O66 6.5484 -1.6589 -1.9393 O.3 1 UNK -0.3837 68 O67 5.4523 3.1661 -1.7988 O.3 1 UNK -0.3837 69 O68 9.8574 -7.0256 2.7720 O.3 1 UNK -0.3837 70 O69 7.6491 9.1257 2.1740 O.3 1 UNK -0.3837 71 O70 8.1341 -10.7766 -2.1121 O.3 1 UNK -0.3837 72 O71 4.7042 10.4734 -2.0004 O.3 1 UNK -0.3837 73 O72 10.7108 -12.3957 2.2250 O.3 1 UNK -0.3837 74 O73 6.8630 16.0641 2.2533 O.3 1 UNK -0.3837 75 O74 8.7360 -18.2625 -1.7813 O.3 1 UNK -0.3837 76 O75 5.0881 19.6735 -2.3514 O.3 1 UNK -0.3837 77 O76 13.0649 -21.0364 1.9331 O.3 1 UNK -0.3837 78 O77 6.5180 23.3059 2.3408 O.3 1 UNK -0.3837 79 O78 10.1523 -25.3426 -1.6946 O.3 1 UNK -0.3837 80 O79 4.6594 26.8161 -2.3187 O.3 1 UNK -0.3837 81 O80 14.7654 -27.9559 1.8017 O.3 1 UNK -0.3837 82 O81 6.0237 30.5941 2.2653 O.3 1 UNK -0.3837 83 O82 11.6087 -32.4993 -1.2574 O.3 1 UNK -0.3837 84 O83 4.0381 34.0588 -2.4469 O.3 1 UNK -0.3837 85 O84 15.6473 -32.8134 2.0741 O.3 1 UNK -0.3837 86 O85 3.2764 58.4622 -1.2915 O.3 1 UNK -0.3363 87 O86 18.9211 -59.0716 1.1812 O.3 1 UNK -0.3363 88 O87 5.3316 37.7506 2.1522 O.3 1 UNK -0.3837 89 O88 13.8098 -39.2231 -2.0731 O.3 1 UNK -0.3837 90 O89 3.3753 41.2064 -2.4890 O.3 1 UNK -0.3837 91 O90 18.2659 -41.9110 1.5332 O.3 1 UNK -0.3837 92 O91 4.6163 44.8871 2.2373 O.3 1 UNK -0.3837 93 O92 15.9593 -45.9379 -2.3357 O.3 1 UNK -0.3837 94 O93 20.7685 -59.9623 -0.0486 O.3 1 UNK -0.3391 95 O94 10.2714 3.4305 1.1253 O.3 1 UNK -0.3864 96 O95 5.5148 -4.9182 -1.5013 O.3 1 UNK -0.3864 97 O96 3.9158 6.1836 -1.2124 O.3 1 UNK -0.3864 98 O97 10.6331 -3.6943 2.3452 O.3 1 UNK -0.3864 99 O98 10.4931 8.0356 0.5682 O.3 1 UNK -0.3864 100 O99 6.3967 -7.8520 -1.6072 O.3 1 UNK -0.3864 101 O100 3.2795 13.5272 -1.3644 O.3 1 UNK -0.3864 102 O101 13.5582 -12.4382 0.5587 O.3 1 UNK -0.3864 103 O102 8.8623 17.4719 1.2636 O.3 1 UNK -0.3864 104 O103 7.0291 -15.3486 -1.1344 O.3 1 UNK -0.3864 105 O104 2.9579 20.8032 -1.2824 O.3 1 UNK -0.3864 106 O105 13.5213 -17.7048 1.2222 O.3 1 UNK -0.3864 107 O106 8.4879 24.7019 1.2786 O.3 1 UNK -0.3864 108 O107 8.4233 -22.4635 -0.9454 O.3 1 UNK -0.3864 109 O108 2.5210 27.9599 -1.2791 O.3 1 UNK -0.3864 110 O109 15.0951 -24.6510 0.9283 O.3 1 UNK -0.3864 111 O110 7.9788 31.9917 1.1783 O.3 1 UNK -0.3864 112 O111 9.9011 -29.6244 -0.4725 O.3 1 UNK -0.3864 113 O112 1.2939 32.5577 -1.0254 O.3 1 UNK -0.3864 114 O113 17.7339 -35.4853 1.4550 O.3 1 UNK -0.3864 115 O114 7.2701 39.2237 1.1373 O.3 1 UNK -0.3864 116 O115 11.9193 -36.4388 -1.3268 O.3 1 UNK -0.3864 117 O116 2.5318 48.4124 -2.2928 O.3 1 UNK -0.3837 118 O117 19.1742 -48.8366 2.0702 O.3 1 UNK -0.3837 119 O118 1.1967 42.2328 -1.4133 O.3 1 UNK -0.3864 120 O119 18.4418 -38.5443 0.8633 O.3 1 UNK -0.3864 121 O120 6.5048 46.4132 1.2051 O.3 1 UNK -0.3864 122 O121 13.1722 -44.9300 -0.5460 O.3 1 UNK -0.3864 123 O122 2.0513 60.8780 -0.1285 O.3 1 UNK -0.3391 124 O123 3.8433 52.1110 2.3762 O.3 1 UNK -0.3837 125 O124 17.6734 -52.9541 -2.2828 O.3 1 UNK -0.3837 126 O125 0.3453 49.3873 -1.1856 O.3 1 UNK -0.3864 127 O126 21.2964 -46.7129 0.3546 O.3 1 UNK -0.3864 128 O127 5.6493 53.6411 1.2144 O.3 1 UNK -0.3864 129 O128 14.8397 -51.8577 -0.6207 O.3 1 UNK -0.3864 130 O129 0.2165 61.7603 1.0773 O.3 1 UNK -0.3363 131 O130 22.2022 -62.0340 -1.2359 O.3 1 UNK -0.3362 132 O131 1.3862 55.4350 -2.1563 O.3 1 UNK -0.3837 133 O132 20.7512 -55.9168 2.1639 O.3 1 UNK -0.3837 134 O133 -0.7013 56.4446 -0.8981 O.3 1 UNK -0.3864 135 O134 22.8749 -53.7684 0.4719 O.3 1 UNK -0.3864 136 O135 20.8985 -63.6234 0.0022 O.3 1 UNK -0.3125 137 O136 3.0702 59.4046 2.1439 O.3 1 UNK -0.3837 138 O137 19.1982 -59.9745 -2.2168 O.3 1 UNK -0.3837 139 O138 11.8788 3.1328 -1.6695 O.3 1 UNK -0.3924 140 O139 3.3001 -4.5412 0.8385 O.3 1 UNK -0.3924 141 O140 2.2359 5.5328 1.4820 O.3 1 UNK -0.3924 142 O141 13.1565 -3.9379 0.3005 O.3 1 UNK -0.3924 143 O142 11.0990 10.0709 -1.7662 O.3 1 UNK -0.3924 144 O143 3.9595 -8.8875 0.2662 O.3 1 UNK -0.3924 145 O144 1.5641 12.9365 1.3041 O.3 1 UNK -0.3924 146 O145 10.9159 -10.9354 -3.0642 O.3 1 UNK -0.3924 147 O146 10.8019 17.1017 -1.3347 O.3 1 UNK -0.3924 148 O147 5.4459 -16.1463 1.5818 O.3 1 UNK -0.3924 149 O148 1.1202 20.1221 1.3241 O.3 1 UNK -0.3924 150 O149 15.2847 -17.8917 -1.4909 O.3 1 UNK -0.3924 151 O150 4.7634 60.8705 0.7484 O.3 1 UNK -0.3864 152 O151 10.3505 24.3092 -1.3701 O.3 1 UNK -0.3924 153 O152 6.9835 -23.3193 1.8346 O.3 1 UNK -0.3924 154 O153 0.8294 64.3534 -0.1276 O.3 1 UNK -0.3391 155 O154 0.6948 27.3454 1.3505 O.3 1 UNK -0.3924 156 O155 16.6104 -24.8782 -1.9220 O.3 1 UNK -0.3924 157 O156 16.3849 -58.8833 -0.5165 O.3 1 UNK -0.3864 158 O157 9.8799 31.5429 -1.4348 O.3 1 UNK -0.3924 159 O158 8.8586 -30.2919 2.5185 O.3 1 UNK -0.3924 160 O159 0.1519 34.4919 1.1825 O.3 1 UNK -0.3924 161 O160 19.2301 -34.4806 -1.2458 O.3 1 UNK -0.3924 162 O161 9.2325 38.8844 -1.4454 O.3 1 UNK -0.3924 163 O162 10.1282 -37.6001 1.1235 O.3 1 UNK -0.3924 164 O163 -0.5823 41.4837 1.2165 O.3 1 UNK -0.3924 165 O164 19.9884 -38.4994 -1.9860 O.3 1 UNK -0.3924 166 O165 8.3924 46.1737 -1.4426 O.3 1 UNK -0.3924 167 O166 12.7656 -47.0923 1.7327 O.3 1 UNK -0.3924 168 O167 -1.4193 48.5426 1.4241 O.3 1 UNK -0.3924 169 O168 22.7074 -48.4609 -1.8714 O.3 1 UNK -0.3924 170 O169 0.4721 62.5241 -2.4004 O.3 1 UNK -0.3837 171 O170 22.2743 -62.7995 2.2441 O.3 1 UNK -0.3837 172 O171 7.4185 53.3541 -1.5170 O.3 1 UNK -0.3924 173 O172 14.2828 -53.9922 1.6566 O.3 1 UNK -0.3924 174 O173 2.3751 65.8490 0.8475 O.3 1 UNK -0.3363 175 O174 -1.6681 63.5478 -1.2467 O.3 1 UNK -0.3864 176 O175 24.5441 -60.9182 0.5099 O.3 1 UNK -0.3864 177 O176 -2.1886 55.7356 1.9171 O.3 1 UNK -0.3924 178 O177 24.2885 -55.5104 -1.7639 O.3 1 UNK -0.3924 179 O178 22.8276 -64.8233 0.7114 O.3 1 UNK -0.3404 180 O179 6.2483 60.4761 -2.1284 O.3 1 UNK -0.3924 181 O180 15.8420 -61.0319 1.7440 O.3 1 UNK -0.3924 182 O181 0.0315 67.1980 -1.4501 O.3 1 UNK -0.3837 183 O182 -3.2763 62.8603 1.5081 O.3 1 UNK -0.3924 184 O183 25.8090 -62.5800 -1.8267 O.3 1 UNK -0.3924 185 O184 20.1230 -65.8196 -1.5713 O.3 1 UNK -0.3841 186 O185 0.5307 68.1829 1.7765 O.3 1 UNK -0.3864 187 O186 21.4613 -68.3288 -1.0613 O.3 1 UNK -0.3864 188 O187 24.2569 -68.0398 -0.3926 O.3 1 UNK -0.3865 189 O188 2.8716 66.9246 -1.8544 O.3 1 UNK -0.3896 190 O189 3.4741 69.1033 2.2045 O.3 1 UNK -0.3924 191 O190 26.1524 -66.3017 0.8117 O.3 1 UNK -0.3924 192 C 8.0846 1.0102 0.1405 C.3 1 UNK 0.2234 193 C1 7.5580 -2.6866 0.0593 C.3 1 UNK 0.2234 194 C2 6.5719 4.4429 0.0105 C.3 1 UNK 0.2234 195 C3 8.9993 -6.1194 0.6315 C.3 1 UNK 0.2234 196 C4 7.1637 8.1382 -0.0427 C.3 1 UNK 0.2234 197 C5 8.5749 -9.7992 0.1288 C.3 1 UNK 0.2234 198 C6 5.8553 11.6519 -0.1420 C.3 1 UNK 0.2234 199 C7 10.1529 -13.2004 -0.0452 C.3 1 UNK 0.2234 200 C8 6.6267 15.3162 -0.0906 C.3 1 UNK 0.2234 201 C9 9.8138 -16.9260 0.0109 C.3 1 UNK 0.2234 202 C10 5.4467 18.8664 -0.0430 C.3 1 UNK 0.2234 203 C11 11.5484 -20.2513 0.1313 C.3 1 UNK 0.2234 204 C12 6.2197 22.5257 0.0147 C.3 1 UNK 0.2234 205 C13 11.2863 -23.9958 0.0521 C.3 1 UNK 0.2234 206 C14 5.0254 26.0731 0.0105 C.3 1 UNK 0.2234 207 C15 13.0976 -27.2800 0.0912 C.3 1 UNK 0.2234 208 C16 5.7629 29.7387 -0.0384 C.3 1 UNK 0.2234 209 C17 12.9187 -31.0265 0.2515 C.3 1 UNK 0.2234 210 C18 4.4993 33.2597 -0.1498 C.3 1 UNK 0.2234 211 C19 14.7786 -34.2652 0.2819 C.3 1 UNK 0.2234 212 C20 5.1352 36.9457 -0.1763 C.3 1 UNK 0.2234 213 C21 14.6558 -38.0102 -0.0858 C.3 1 UNK 0.2234 214 C22 3.7920 40.4371 -0.1773 C.3 1 UNK 0.2234 215 C23 16.5984 -41.2173 -0.1692 C.3 1 UNK 0.2234 216 C24 4.3675 44.1330 -0.1032 C.3 1 UNK 0.2234 217 C25 16.5158 -44.9423 -0.1464 C.3 1 UNK 0.2234 218 C26 2.9684 47.6018 0.0010 C.3 1 UNK 0.2234 219 C27 18.3224 -48.2181 -0.1620 C.3 1 UNK 0.2234 220 C28 9.0655 1.3265 1.2938 C.3 1 UNK 0.1394 221 C29 6.8648 -2.9024 -1.3061 C.3 1 UNK 0.1394 222 C30 5.6297 4.4596 -1.2155 C.3 1 UNK 0.1394 223 C31 9.5155 -5.8336 2.0602 C.3 1 UNK 0.1394 224 C32 8.1681 8.3091 1.1198 C.3 1 UNK 0.1394 225 C33 8.0747 -9.5879 -1.3195 C.3 1 UNK 0.1394 226 C34 4.9289 11.7408 -1.3774 C.3 1 UNK 0.1394 227 C35 11.2396 -12.9601 1.0215 C.3 1 UNK 0.1394 228 C36 7.5228 15.4116 1.1628 C.3 1 UNK 0.1394 229 C37 8.8449 -16.9634 -1.1936 C.3 1 UNK 0.1394 230 C38 4.5248 18.9079 -1.2806 C.3 1 UNK 0.1394 231 C39 12.4644 -19.8906 1.3237 C.3 1 UNK 0.1394 232 C40 7.1492 22.6392 1.2421 C.3 1 UNK 0.1394 233 C41 10.2625 -24.0444 -1.1054 C.3 1 UNK 0.1394 234 C42 4.1021 26.0763 -1.2269 C.3 1 UNK 0.1394 235 C43 14.0932 -26.8499 1.1937 C.3 1 UNK 0.1394 236 C44 6.6773 29.9050 1.1938 C.3 1 UNK 0.1394 237 C45 11.7577 -31.1667 -0.7604 C.3 1 UNK 0.1394 238 C46 3.5808 33.2071 -1.3919 C.3 1 UNK 0.1394 239 C47 15.7168 -34.1236 1.5031 C.3 1 UNK 0.1394 240 C48 6.0224 37.1053 1.0768 C.3 1 UNK 0.1394 241 C49 13.8025 -37.9757 -1.3743 C.3 1 UNK 0.1394 242 C50 2.8602 40.4213 -1.4080 C.3 1 UNK 0.1394 243 C51 17.5485 -40.8047 0.9799 C.3 1 UNK 0.1394 244 C52 3.4888 51.3023 0.0682 C.3 1 UNK 0.2234 245 C53 18.1599 -51.9501 -0.0804 C.3 1 UNK 0.2234 246 C54 5.2867 44.2779 1.1285 C.3 1 UNK 0.1394 247 C55 15.4599 -45.1427 -1.2564 C.3 1 UNK 0.1394 248 C56 8.3187 -1.3477 0.1162 C.3 1 UNK 0.1077 249 C57 6.9987 2.1072 0.1030 C.3 1 UNK 0.1077 250 C58 7.9790 -5.0292 0.2435 C.3 1 UNK 0.1077 251 C59 7.3268 5.7880 0.0724 C.3 1 UNK 0.1077 252 C60 9.2167 -8.4837 0.6190 C.3 1 UNK 0.1077 253 C61 6.1439 9.2974 -0.0856 C.3 1 UNK 0.1077 254 C62 9.0478 -12.1213 -0.0093 C.3 1 UNK 0.1077 255 C63 6.6756 12.9560 -0.0416 C.3 1 UNK 0.1077 256 C64 10.4810 -15.5350 0.0643 C.3 1 UNK 0.1077 257 C65 5.6634 16.5201 -0.1887 C.3 1 UNK 0.1077 258 C66 10.3937 -19.2285 0.0721 C.3 1 UNK 0.1077 259 C67 6.2700 20.1666 0.0925 C.3 1 UNK 0.1077 260 C68 11.9269 -22.5920 0.0882 C.3 1 UNK 0.1077 261 C69 5.2513 23.7259 -0.0751 C.3 1 UNK 0.1077 262 C70 11.9170 -26.2853 0.0783 C.3 1 UNK 0.1077 263 C71 5.8400 27.3822 0.1106 C.3 1 UNK 0.1077 264 C72 13.5259 -29.6138 0.1158 C.3 1 UNK 0.1077 265 C73 4.7762 30.9189 -0.1755 C.3 1 UNK 0.1077 266 C74 10.2100 2.0989 0.6088 C.3 1 UNK 0.1145 267 C75 5.5401 -3.6024 -0.9427 C.3 1 UNK 0.1145 268 C76 4.2789 4.9258 -0.6379 C.3 1 UNK 0.1145 269 C77 10.8025 -5.0170 1.8301 C.3 1 UNK 0.1145 270 C78 9.4065 8.9617 0.4752 C.3 1 UNK 0.1145 271 C79 6.5955 -9.1906 -1.1459 C.3 1 UNK 0.1145 272 C80 3.5923 12.2503 -0.8031 C.3 1 UNK 0.1145 273 C81 12.2187 -11.9974 0.3265 C.3 1 UNK 0.1145 274 C82 13.5785 -33.3012 0.3575 C.3 1 UNK 0.1077 275 C83 8.7768 16.1693 0.6779 C.3 1 UNK 0.1145 276 C84 7.4806 -16.5876 -0.5827 C.3 1 UNK 0.1145 277 C85 3.2012 19.4978 -0.7497 C.3 1 UNK 0.1145 278 C86 13.5767 -19.0311 0.6918 C.3 1 UNK 0.1145 279 C87 8.3881 23.3918 0.7124 C.3 1 UNK 0.1145 280 C88 5.2798 34.5908 -0.0761 C.3 1 UNK 0.1077 281 C89 8.9218 -23.6993 -0.4277 C.3 1 UNK 0.1145 282 C90 2.7749 26.6715 -0.7109 C.3 1 UNK 0.1145 283 C91 15.1330 -25.9950 0.4427 C.3 1 UNK 0.1145 284 C92 7.9084 30.6626 0.6533 C.3 1 UNK 0.1145 285 C93 10.5038 -30.8061 0.0602 C.3 1 UNK 0.1145 286 C94 15.2365 -36.6035 0.1656 C.3 1 UNK 0.1077 287 C95 2.1993 33.6554 -0.8767 C.3 1 UNK 0.1145 288 C96 17.1280 -34.3102 0.9109 C.3 1 UNK 0.1145 289 C97 4.1211 38.1043 -0.3017 C.3 1 UNK 0.1077 290 C98 7.2436 37.9068 0.5789 C.3 1 UNK 0.1145 291 C99 15.3770 -40.2727 -0.1681 C.3 1 UNK 0.1077 292 C100 12.3730 -37.7121 -0.8614 C.3 1 UNK 0.1145 293 C101 2.0320 47.5980 -1.2264 C.3 1 UNK 0.1394 294 C102 19.3098 -47.9132 0.9860 C.3 1 UNK 0.1394 295 C103 9.8085 2.1475 -0.8777 C.3 1 UNK 0.1134 296 C104 5.5606 -3.6985 0.5947 C.3 1 UNK 0.1134 297 C105 4.5487 41.7788 -0.0585 C.3 1 UNK 0.1077 298 C106 4.5447 5.1100 0.8685 C.3 1 UNK 0.1134 299 C107 10.9523 -4.9501 0.2981 C.3 1 UNK 0.1134 300 C108 8.9852 9.1587 -0.9962 C.3 1 UNK 0.1134 301 C109 6.3555 -9.2469 0.3751 C.3 1 UNK 0.1134 302 C110 3.8550 12.4064 0.7069 C.3 1 UNK 0.1134 303 C111 11.8848 -12.1201 -1.1751 C.3 1 UNK 0.1134 304 C112 8.5607 16.3132 -0.8417 C.3 1 UNK 0.1134 305 C113 7.7660 -16.4025 0.9200 C.3 1 UNK 0.1134 306 C114 3.4262 19.6081 0.7714 C.3 1 UNK 0.1134 307 C115 13.2327 -18.9934 -0.8094 C.3 1 UNK 0.1134 308 C116 8.1293 23.5159 -0.8023 C.3 1 UNK 0.1134 309 C117 9.2739 -23.5224 1.0618 C.3 1 UNK 0.1134 310 C118 1.5114 40.9463 -0.8720 C.3 1 UNK 0.1145 311 C119 18.5581 -39.8551 0.3042 C.3 1 UNK 0.1145 312 C120 3.0010 26.8249 0.8062 C.3 1 UNK 0.1134 313 C121 14.6667 -26.0200 -1.0254 C.3 1 UNK 0.1134 314 C122 7.6642 30.7338 -0.8672 C.3 1 UNK 0.1134 315 C123 11.0380 -30.5127 1.4750 C.3 1 UNK 0.1134 316 C124 17.1209 -43.5315 -0.2571 C.3 1 UNK 0.1077 317 C125 2.4509 33.9562 0.6160 C.3 1 UNK 0.1134 318 C126 16.8928 -34.5077 -0.5987 C.3 1 UNK 0.1134 319 C127 7.0260 38.0092 -0.9439 C.3 1 UNK 0.1134 320 C128 12.5112 -37.6738 0.6728 C.3 1 UNK 0.1134 321 C129 3.3323 45.2773 -0.1750 C.3 1 UNK 0.1077 322 C130 6.4812 45.1098 0.6156 C.3 1 UNK 0.1145 323 C131 14.2768 -45.8391 -0.5564 C.3 1 UNK 0.1145 324 C132 2.0537 54.7572 0.1250 C.3 1 UNK 0.2234 325 C133 19.9017 -55.2568 -0.0578 C.3 1 UNK 0.2234 326 C134 1.7411 41.0808 0.6463 C.3 1 UNK 0.1134 327 C135 18.1246 -39.8207 -1.1738 C.3 1 UNK 0.1134 328 C136 17.1334 -47.2437 -0.1004 C.3 1 UNK 0.1077 329 C137 4.4663 51.4859 1.2486 C.3 1 UNK 0.1394 330 C138 17.1483 -52.1358 -1.2333 C.3 1 UNK 0.1394 331 C139 6.2181 45.2455 -0.8973 C.3 1 UNK 0.1134 332 C140 14.7965 -46.0749 0.8770 C.3 1 UNK 0.1134 333 C141 0.6784 48.0930 -0.6747 C.3 1 UNK 0.1145 334 C142 20.7061 -48.0161 0.3421 C.3 1 UNK 0.1145 335 C143 3.7057 48.9519 0.1431 C.3 1 UNK 0.1077 336 C144 0.9112 48.1963 0.8457 C.3 1 UNK 0.1134 337 C145 20.4038 -48.4600 -1.1043 C.3 1 UNK 0.1134 338 C146 18.8042 -50.5559 -0.1739 C.3 1 UNK 0.1077 339 C147 5.6211 52.3229 0.6590 C.3 1 UNK 0.1145 340 C148 15.9194 -52.7955 -0.5784 C.3 1 UNK 0.1145 341 C149 2.4348 52.4308 0.0279 C.3 1 UNK 0.1077 342 C150 1.0040 54.6758 -1.0041 C.3 1 UNK 0.1394 343 C151 20.8904 -54.9756 1.0956 C.3 1 UNK 0.1394 344 C152 5.2848 52.4170 -0.8426 C.3 1 UNK 0.1134 345 C153 16.3724 -53.0325 0.8772 C.3 1 UNK 0.1134 346 C154 2.5235 58.4592 -0.0734 C.3 1 UNK 0.2234 347 C155 19.7098 -58.9894 -0.0121 C.3 1 UNK 0.2234 348 C156 18.7281 -54.2642 0.0088 C.3 1 UNK 0.1077 349 C157 -0.2981 55.1855 -0.3512 C.3 1 UNK 0.1145 350 C158 22.2867 -55.0724 0.4508 C.3 1 UNK 0.1145 351 C159 2.7800 56.1205 0.1214 C.3 1 UNK 0.1077 352 C160 0.0788 55.3775 1.1313 C.3 1 UNK 0.1134 353 C161 21.9841 -55.5057 -0.9986 C.3 1 UNK 0.1134 354 C162 3.5988 58.7187 1.0036 C.3 1 UNK 0.1394 355 C163 18.6861 -59.1624 -1.1562 C.3 1 UNK 0.1394 356 C164 20.3592 -57.5974 -0.0998 C.3 1 UNK 0.1077 357 C165 11.0340 1.9858 -1.7951 C.3 1 UNK 0.0730 358 C166 4.1624 -3.4561 1.1909 C.3 1 UNK 0.0730 359 C167 3.3396 4.6525 1.7100 C.3 1 UNK 0.0730 360 C168 12.4249 -5.0895 -0.1281 C.3 1 UNK 0.0730 361 C169 10.1565 9.0185 -1.9876 C.3 1 UNK 0.0730 362 C170 4.9610 -9.8102 0.7029 C.3 1 UNK 0.0730 363 C171 2.6218 12.0020 1.5347 C.3 1 UNK 0.0730 364 C172 11.3736 -10.7723 -1.7197 C.3 1 UNK 0.0730 365 C173 9.8648 16.0597 -1.6196 C.3 1 UNK 0.0730 366 C174 6.6125 -16.9492 1.7804 C.3 1 UNK 0.0730 367 C175 2.1724 19.1818 1.5563 C.3 1 UNK 0.0730 368 C176 14.5019 -19.0739 -1.6767 C.3 1 UNK 0.0730 369 C177 9.4122 23.2577 -1.6130 C.3 1 UNK 0.0730 370 C178 4.6883 59.5257 0.2659 C.3 1 UNK 0.1145 371 C179 8.1738 -24.1003 1.9703 C.3 1 UNK 0.0730 372 C180 1.7501 26.4141 1.6039 C.3 1 UNK 0.0730 373 C181 15.8626 -26.0951 -1.9918 C.3 1 UNK 0.0730 374 C182 17.4623 -59.8244 -0.4939 C.3 1 UNK 0.1145 375 C183 8.9598 30.4708 -1.6558 C.3 1 UNK 0.0730 376 C184 10.0776 -31.0386 2.5570 C.3 1 UNK 0.0730 377 C185 1.2427 33.6291 1.5147 C.3 1 UNK 0.0730 378 C186 17.9815 -33.8086 -1.4326 C.3 1 UNK 0.0730 379 C187 8.3424 37.7978 -1.7134 C.3 1 UNK 0.0730 380 C188 11.3164 -38.3599 1.3595 C.3 1 UNK 0.0730 381 C189 4.2116 59.5407 -1.2002 C.3 1 UNK 0.1134 382 C190 0.5165 40.5972 1.4439 C.3 1 UNK 0.0730 383 C191 19.3417 -39.7684 -2.1148 C.3 1 UNK 0.0730 384 C192 17.9299 -60.0759 0.9546 C.3 1 UNK 0.1134 385 C193 1.0493 61.8998 -0.0797 C.3 1 UNK 0.2234 386 C194 1.4559 59.5755 -0.0933 C.3 1 UNK 0.1077 387 C195 21.4556 -62.2939 -0.0407 C.3 1 UNK 0.2256 388 C196 7.5150 45.0763 -1.7092 C.3 1 UNK 0.0730 389 C197 13.6852 -46.0175 1.9428 C.3 1 UNK 0.0730 390 C198 -0.3028 47.6743 1.6353 C.3 1 UNK 0.0730 391 C199 21.4131 -47.9112 -2.1313 C.3 1 UNK 0.0730 392 C200 0.0477 61.7865 -1.2488 C.3 1 UNK 0.1394 393 C201 20.2796 -61.3056 0.0530 C.3 1 UNK 0.1078 394 C202 22.4644 -61.9837 1.0850 C.3 1 UNK 0.1395 395 C203 6.5432 52.2400 -1.7113 C.3 1 UNK 0.0730 396 C204 15.2188 -52.9376 1.8942 C.3 1 UNK 0.0730 397 C205 -1.2833 62.3005 -0.6609 C.3 1 UNK 0.1145 398 C206 23.8533 -62.1693 0.4446 C.3 1 UNK 0.1145 399 C207 -1.0452 54.8892 2.0630 C.3 1 UNK 0.0730 400 C208 22.9966 -54.9539 -2.0208 C.3 1 UNK 0.0730 401 C209 -0.9708 62.5202 0.8327 C.3 1 UNK 0.1134 402 C210 23.5228 -62.5391 -1.0174 C.3 1 UNK 0.1134 403 C211 1.7642 63.2693 -0.0787 C.3 1 UNK 0.1077 404 C212 5.3860 59.3363 -2.1741 C.3 1 UNK 0.0730 405 C213 16.7875 -59.9866 1.9848 C.3 1 UNK 0.0730 406 C214 1.5084 65.6061 -0.2663 C.3 1 UNK 0.2231 407 C215 21.8458 -64.6535 -0.3181 C.3 1 UNK 0.1912 408 C216 0.4901 66.7614 -0.1672 C.3 1 UNK 0.1394 409 C217 -2.1284 62.0353 1.7241 C.3 1 UNK 0.0730 410 C218 24.5311 -61.9732 -2.0356 C.3 1 UNK 0.0730 411 C219 21.0996 -65.9839 -0.5396 C.3 1 UNK 0.1342 412 C220 1.2414 67.8868 0.5706 C.3 1 UNK 0.1145 413 C221 2.6163 67.2575 0.8807 C.3 1 UNK 0.1134 414 C222 22.1159 -67.0612 -0.9642 C.3 1 UNK 0.1141 415 C223 23.2482 -67.1413 0.0778 C.3 1 UNK 0.1119 416 C224 23.8481 -65.7350 0.2882 C.3 1 UNK 0.1130 417 C225 2.2899 65.6420 -1.6022 C.3 1 UNK 0.1008 418 C226 3.1991 67.7004 2.2367 C.3 1 UNK 0.0730 419 C227 24.9422 -65.7849 1.3710 C.3 1 UNK 0.0730 420 H 8.8984 -0.3433 2.3402 H 1 UNK 0.2101 421 H1 7.3688 -1.1995 -2.1776 H 1 UNK 0.2101 422 H2 6.2955 2.8591 -2.1671 H 1 UNK 0.2101 423 H3 9.0569 -7.5516 2.9251 H 1 UNK 0.2101 424 H4 6.8719 8.6954 2.5636 H 1 UNK 0.2101 425 H5 9.0600 -11.0402 -2.2307 H 1 UNK 0.2101 426 H6 5.5385 10.1407 -2.3667 H 1 UNK 0.2101 427 H7 10.0994 -13.0264 2.6365 H 1 UNK 0.2101 428 H8 6.0855 15.5473 2.5166 H 1 UNK 0.2101 429 H9 9.5881 -18.5137 -2.1707 H 1 UNK 0.2101 430 H10 5.9147 19.2594 -2.6450 H 1 UNK 0.2101 431 H11 12.3753 -21.5873 2.3355 H 1 UNK 0.2101 432 H12 5.7490 22.7916 2.6324 H 1 UNK 0.2101 433 H13 10.9898 -25.5742 -2.1257 H 1 UNK 0.2101 434 H14 5.4885 26.3997 -2.6016 H 1 UNK 0.2101 435 H15 14.1218 -28.5031 2.2784 H 1 UNK 0.2101 436 H16 5.2606 30.0758 2.5653 H 1 UNK 0.2101 437 H17 12.3918 -32.7402 -1.7767 H 1 UNK 0.2101 438 H18 4.9074 33.7562 -2.7529 H 1 UNK 0.2101 439 H19 14.7660 -32.6726 2.4540 H 1 UNK 0.2101 440 H20 4.5766 37.2059 2.4245 H 1 UNK 0.2101 441 H21 14.7040 -39.4038 -2.4028 H 1 UNK 0.2101 442 H22 4.2202 40.8334 -2.7856 H 1 UNK 0.2101 443 H23 17.6430 -42.5182 1.9624 H 1 UNK 0.2101 444 H24 3.8777 44.3242 2.5175 H 1 UNK 0.2101 445 H25 16.7016 -45.4789 -2.7590 H 1 UNK 0.2101 446 H26 10.5241 3.4029 2.0614 H 1 UNK 0.2100 447 H27 5.5019 -4.8583 -2.4694 H 1 UNK 0.2100 448 H28 3.7481 6.0694 -2.1609 H 1 UNK 0.2100 449 H29 10.5384 -3.7326 3.3098 H 1 UNK 0.2100 450 H30 10.7442 7.9242 1.4985 H 1 UNK 0.2100 451 H31 6.5473 -7.8143 -2.5647 H 1 UNK 0.2100 452 H32 3.1138 13.4306 -2.3152 H 1 UNK 0.2100 453 H33 13.7652 -12.3600 1.5031 H 1 UNK 0.2100 454 H34 8.9984 17.3879 2.2203 H 1 UNK 0.2100 455 H35 6.8487 -15.4626 -2.0806 H 1 UNK 0.2100 456 H36 2.8155 20.7403 -2.2398 H 1 UNK 0.2100 457 H37 13.7375 -17.7253 2.1676 H 1 UNK 0.2100 458 H38 8.6508 24.6305 2.2321 H 1 UNK 0.2100 459 H39 8.2008 -22.5721 -1.8833 H 1 UNK 0.2100 460 H40 2.3779 27.8696 -2.2342 H 1 UNK 0.2100 461 H41 15.3884 -24.6328 1.8527 H 1 UNK 0.2100 462 H42 8.1324 31.9536 2.1353 H 1 UNK 0.2100 463 H43 9.5640 -29.8069 -1.3635 H 1 UNK 0.2100 464 H44 1.1484 32.3840 -1.9686 H 1 UNK 0.2100 465 H45 17.8824 -35.3620 2.4056 H 1 UNK 0.2100 466 H46 7.4068 39.1657 2.0959 H 1 UNK 0.2100 467 H47 11.8314 -36.4601 -2.2926 H 1 UNK 0.2100 468 H48 3.3806 48.0575 -2.6002 H 1 UNK 0.2101 469 H49 18.2890 -48.7525 2.4578 H 1 UNK 0.2101 470 H50 1.0510 42.1546 -2.3691 H 1 UNK 0.2100 471 H51 18.7144 -38.5644 1.7940 H 1 UNK 0.2100 472 H52 6.6701 46.3343 2.1577 H 1 UNK 0.2100 473 H53 12.8579 -44.7928 -1.4533 H 1 UNK 0.2100 474 H54 3.1279 51.5447 2.7055 H 1 UNK 0.2101 475 H55 18.4444 -52.5178 -2.6780 H 1 UNK 0.2101 476 H56 0.1975 49.3290 -2.1425 H 1 UNK 0.2100 477 H57 21.4797 -46.4497 1.2701 H 1 UNK 0.2100 478 H58 5.8605 53.5892 2.1597 H 1 UNK 0.2100 479 H59 14.5670 -51.7199 -1.5413 H 1 UNK 0.2100 480 H60 2.2071 55.0726 -2.5246 H 1 UNK 0.2101 481 H61 19.8661 -55.8363 2.5524 H 1 UNK 0.2101 482 H62 -0.9399 56.3303 -1.8313 H 1 UNK 0.2100 483 H63 23.0587 -53.5114 1.3890 H 1 UNK 0.2100 484 H64 2.3929 58.8541 2.5671 H 1 UNK 0.2101 485 H65 19.9662 -59.5374 -2.6168 H 1 UNK 0.2101 486 H66 12.6509 3.0306 -2.2477 H 1 UNK 0.2095 487 H67 2.4188 -4.3889 1.2140 H 1 UNK 0.2095 488 H68 1.4770 5.2439 2.0125 H 1 UNK 0.2095 489 H69 14.0844 -4.0259 0.0319 H 1 UNK 0.2095 490 H70 11.8358 9.9817 -2.3907 H 1 UNK 0.2095 491 H71 3.0807 -9.2424 0.4728 H 1 UNK 0.2095 492 H72 0.7874 12.6810 1.8260 H 1 UNK 0.2095 493 H73 10.5954 -10.0845 -3.4021 H 1 UNK 0.2095 494 H74 11.6231 16.9410 -1.8253 H 1 UNK 0.2095 495 H75 4.7196 -16.4915 2.1243 H 1 UNK 0.2095 496 H76 0.3307 19.8526 1.8191 H 1 UNK 0.2095 497 H77 16.0840 -17.9439 -2.0380 H 1 UNK 0.2095 498 H78 5.0630 60.8667 1.6710 H 1 UNK 0.2100 499 H79 11.1586 24.1459 -1.8812 H 1 UNK 0.2095 500 H80 6.2906 -23.6838 2.4072 H 1 UNK 0.2095 501 H81 -0.0930 27.0860 1.8534 H 1 UNK 0.2095 502 H82 17.3637 -24.9262 -2.5312 H 1 UNK 0.2095 503 H83 16.1030 -58.7364 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UNK 0.2095 525 H105 15.1237 -60.9741 2.3933 H 1 UNK 0.2095 526 H106 -0.4364 66.4715 -1.8907 H 1 UNK 0.2101 527 H107 -4.0051 62.5539 2.0702 H 1 UNK 0.2095 528 H108 26.4445 -62.2242 -2.4674 H 1 UNK 0.2095 529 H109 19.4825 -65.1415 -1.3052 H 1 UNK 0.2101 530 H110 -0.3283 68.5766 1.5572 H 1 UNK 0.2100 531 H111 20.7492 -68.2755 -1.7178 H 1 UNK 0.2100 532 H112 23.8709 -68.9203 -0.5218 H 1 UNK 0.2100 533 H113 3.3499 66.9025 -2.6980 H 1 UNK 0.2096 534 H114 3.8408 69.3806 3.0586 H 1 UNK 0.2095 535 H115 26.8384 -66.3313 1.4968 H 1 UNK 0.2095 536 H116 8.5662 1.8622 2.0739 H 1 UNK 0.0675 537 H117 7.4916 -3.4523 -1.9766 H 1 UNK 0.0675 538 H118 6.0277 5.0832 -1.9885 H 1 UNK 0.0675 539 H119 8.7666 -5.3390 2.6428 H 1 UNK 0.0675 540 H120 8.3903 7.3695 1.5809 H 1 UNK 0.0675 541 H121 8.6807 -8.8643 -1.8236 H 1 UNK 0.0675 542 H122 5.3632 12.3669 -2.1286 H 1 UNK 0.0675 543 H123 11.7017 -13.8711 1.3401 H 1 UNK 0.0675 544 H124 7.7715 14.4494 1.5592 H 1 UNK 0.0675 545 H125 9.1854 -16.3119 -1.9711 H 1 UNK 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567 H147 7.1638 -5.0846 0.9344 H 1 UNK 0.0616 568 H148 7.9004 5.8203 0.9751 H 1 UNK 0.0616 569 H149 7.9562 5.8522 -0.7905 H 1 UNK 0.0616 570 H150 9.4704 -8.5853 1.6535 H 1 UNK 0.0616 571 H151 10.0892 -8.2962 0.0287 H 1 UNK 0.0616 572 H152 5.5133 9.1741 -0.9412 H 1 UNK 0.0616 573 H153 5.5704 9.2732 0.8174 H 1 UNK 0.0616 574 H154 8.5633 -12.0926 -0.9629 H 1 UNK 0.0616 575 H155 8.3610 -12.3806 0.7691 H 1 UNK 0.0616 576 H156 7.2060 12.9603 0.8877 H 1 UNK 0.0616 577 H157 7.3505 12.9878 -0.8713 H 1 UNK 0.0616 578 H158 11.0942 -15.4801 0.9395 H 1 UNK 0.0616 579 H159 11.0623 -15.4146 -0.8259 H 1 UNK 0.0616 580 H160 5.1560 16.4827 -1.1300 H 1 UNK 0.0616 581 H161 4.9691 16.4594 0.6232 H 1 UNK 0.0616 582 H162 9.7814 -19.4459 -0.7781 H 1 UNK 0.0616 583 H163 9.8324 -19.3069 0.9796 H 1 UNK 0.0616 584 H164 6.7866 20.1543 1.0294 H 1 UNK 0.0616 585 H165 6.9600 20.2122 -0.7240 H 1 UNK 0.0616 586 H166 12.5873 -22.5362 0.9283 H 1 UNK 0.0616 587 H167 12.4537 -22.4478 -0.8319 H 1 UNK 0.0616 588 H168 4.7216 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UNK 0.0647 652 H232 7.3305 31.7040 -1.1710 H 1 UNK 0.0647 653 H233 11.1331 -29.4629 1.6589 H 1 UNK 0.0647 654 H234 17.8664 -43.4023 0.4995 H 1 UNK 0.0616 655 H235 17.5680 -43.4088 -1.2214 H 1 UNK 0.0616 656 H236 2.6153 35.0009 0.7786 H 1 UNK 0.0647 657 H237 16.9340 -35.5388 -0.8817 H 1 UNK 0.0647 658 H238 6.6735 38.9779 -1.2306 H 1 UNK 0.0647 659 H239 12.5263 -36.6722 1.0488 H 1 UNK 0.0647 660 H240 2.8160 45.2190 -1.1104 H 1 UNK 0.0616 661 H241 2.6552 45.1651 0.6459 H 1 UNK 0.0616 662 H242 7.4157 44.6466 0.8543 H 1 UNK 0.0648 663 H243 13.9542 -46.7458 -1.0241 H 1 UNK 0.0648 664 H244 1.8928 42.0995 0.9364 H 1 UNK 0.0647 665 H245 17.5479 -38.9496 -1.4053 H 1 UNK 0.0647 666 H246 16.4605 -47.4559 -0.9048 H 1 UNK 0.0616 667 H247 16.6317 -47.3640 0.8370 H 1 UNK 0.0616 668 H248 4.8139 50.5521 1.6387 H 1 UNK 0.0675 669 H249 16.9102 -51.2018 -1.6979 H 1 UNK 0.0675 670 H250 5.8412 46.2146 -1.1499 H 1 UNK 0.0647 671 H251 15.2051 -47.0578 0.9864 H 1 UNK 0.0647 672 H252 -0.1222 47.4379 -0.9482 H 1 UNK 0.0648 673 H253 21.3761 -48.6866 0.8386 H 1 UNK 0.0648 674 H254 4.2441 48.9584 1.0678 H 1 UNK 0.0616 675 H255 4.3726 49.0592 -0.6867 H 1 UNK 0.0616 676 H256 1.0478 49.2105 1.1583 H 1 UNK 0.0647 677 H257 20.4833 -49.5218 -1.2101 H 1 UNK 0.0647 678 H258 19.4882 -50.4242 0.6383 H 1 UNK 0.0616 679 H259 19.3299 -50.4682 -1.1017 H 1 UNK 0.0616 680 H260 6.5734 51.8802 0.8640 H 1 UNK 0.0648 681 H261 15.5930 -53.6975 -1.0526 H 1 UNK 0.0648 682 H262 1.8427 52.3202 -0.8565 H 1 UNK 0.0616 683 H263 1.8307 52.3530 0.9076 H 1 UNK 0.0616 684 H264 0.8918 53.6821 -1.3846 H 1 UNK 0.0675 685 H265 20.7114 -54.0184 1.5390 H 1 UNK 0.0675 686 H266 4.8860 53.3758 -1.1005 H 1 UNK 0.0647 687 H267 16.7515 -54.0241 1.0107 H 1 UNK 0.0647 688 H268 18.0522 -54.4589 -0.7975 H 1 UNK 0.0616 689 H269 18.2191 -54.3815 0.9426 H 1 UNK 0.0616 690 H270 -1.1100 54.5066 -0.5086 H 1 UNK 0.0648 691 H271 22.9576 -55.7456 0.9423 H 1 UNK 0.0648 692 H272 3.3955 56.1889 0.9940 H 1 UNK 0.0616 693 H273 3.3717 56.1833 -0.7679 H 1 UNK 0.0616 694 H274 0.2295 56.4090 1.3725 H 1 UNK 0.0647 695 H275 22.0583 -56.5672 -1.1110 H 1 UNK 0.0647 696 H276 3.9900 57.8121 1.4158 H 1 UNK 0.0675 697 H277 18.4461 -58.2240 -1.6109 H 1 UNK 0.0675 698 H278 21.0501 -57.4762 0.7082 H 1 UNK 0.0616 699 H279 20.8756 -57.5067 -1.0325 H 1 UNK 0.0616 700 H280 11.5784 1.1093 -1.5117 H 1 UNK 0.0584 701 H281 10.7093 1.8917 -2.8103 H 1 UNK 0.0584 702 H282 4.2354 -3.3899 2.2564 H 1 UNK 0.0584 703 H283 3.7627 -2.5422 0.8037 H 1 UNK 0.0584 704 H284 3.0657 3.6571 1.4287 H 1 UNK 0.0584 705 H285 3.6018 4.6712 2.7472 H 1 UNK 0.0584 706 H286 12.8445 -5.9658 0.3202 H 1 UNK 0.0584 707 H287 12.4815 -5.1718 -1.1934 H 1 UNK 0.0584 708 H288 10.6365 8.0735 -1.8408 H 1 UNK 0.0584 709 H289 9.7844 9.0787 -2.9890 H 1 UNK 0.0584 710 H290 4.8272 -10.7457 0.2011 H 1 UNK 0.0584 711 H291 4.8748 -9.9566 1.7593 H 1 UNK 0.0584 712 H292 2.3024 11.0232 1.2436 H 1 UNK 0.0584 713 H293 2.8755 12.0005 2.5742 H 1 UNK 0.0584 714 H294 10.5661 -10.4258 -1.1092 H 1 UNK 0.0584 715 H295 12.1709 -10.0589 -1.7021 H 1 UNK 0.0584 716 H296 10.2784 15.1180 -1.3246 H 1 UNK 0.0584 717 H297 9.6563 16.0456 -2.6690 H 1 UNK 0.0584 718 H298 6.4029 -17.9590 1.4954 H 1 UNK 0.0584 719 H299 6.8933 -16.9201 2.8125 H 1 UNK 0.0584 720 H300 1.8612 18.2111 1.2309 H 1 UNK 0.0584 721 H301 2.3995 19.1526 2.6015 H 1 UNK 0.0584 722 H302 15.0759 -19.9300 -1.3895 H 1 UNK 0.0584 723 H303 14.2242 -19.1584 -2.7066 H 1 UNK 0.0584 724 H304 9.8396 22.3229 -1.3158 H 1 UNK 0.0584 725 H305 9.1744 23.2263 -2.6558 H 1 UNK 0.0584 726 H306 5.6584 59.0955 0.4027 H 1 UNK 0.0648 727 H307 7.9711 -25.1116 1.6856 H 1 UNK 0.0584 728 H308 8.5025 -24.0750 2.9882 H 1 UNK 0.0584 729 H309 1.4412 25.4348 1.3031 H 1 UNK 0.0584 730 H310 1.9792 26.4111 2.6491 H 1 UNK 0.0584 731 H311 16.4915 -26.9162 -1.7176 H 1 UNK 0.0584 732 H312 15.5053 -26.2368 -2.9904 H 1 UNK 0.0584 733 H313 17.1283 -60.7212 -0.9725 H 1 UNK 0.0648 734 H314 9.3975 29.5518 -1.3260 H 1 UNK 0.0584 735 H315 8.7341 30.4047 -2.6996 H 1 UNK 0.0584 736 H316 9.8683 -32.0722 2.3758 H 1 UNK 0.0584 737 H317 10.5317 -30.9292 3.5196 H 1 UNK 0.0584 738 H318 0.9508 32.6110 1.3627 H 1 UNK 0.0584 739 H319 1.5120 33.7745 2.5400 H 1 UNK 0.0584 740 H320 17.7119 -33.8381 -2.4677 H 1 UNK 0.0584 741 H321 18.0737 -32.7904 -1.1170 H 1 UNK 0.0584 742 H322 8.7952 36.8805 -1.3998 H 1 UNK 0.0584 743 H323 8.1385 37.7551 -2.7629 H 1 UNK 0.0584 744 H324 11.1942 -39.3454 0.9611 H 1 UNK 0.0584 745 H325 11.4973 -38.4198 2.4124 H 1 UNK 0.0584 746 H326 3.7734 60.4798 -1.4667 H 1 UNK 0.0647 747 H327 0.2506 39.6109 1.1255 H 1 UNK 0.0584 748 H328 0.7535 40.5840 2.4872 H 1 UNK 0.0584 749 H329 20.0280 -40.5468 -1.8541 H 1 UNK 0.0584 750 H330 19.0176 -39.9031 -3.1256 H 1 UNK 0.0584 751 H331 18.3075 -61.0698 1.0749 H 1 UNK 0.0647 752 H332 0.8411 59.4518 -0.9602 H 1 UNK 0.0616 753 H333 0.8759 59.4981 0.8025 H 1 UNK 0.0616 754 H334 7.9937 44.1611 -1.4296 H 1 UNK 0.0584 755 H335 7.2811 45.0528 -2.7531 H 1 UNK 0.0584 756 H336 14.1202 -46.1057 2.9164 H 1 UNK 0.0584 757 H337 13.1664 -45.0848 1.8665 H 1 UNK 0.0584 758 H338 -0.5493 46.6886 1.2997 H 1 UNK 0.0584 759 H339 -0.0647 47.6475 2.6781 H 1 UNK 0.0584 760 H340 21.1016 -48.1842 -3.1179 H 1 UNK 0.0584 761 H341 21.4570 -46.8450 -2.0522 H 1 UNK 0.0584 762 H342 -0.0423 60.7841 -1.6122 H 1 UNK 0.0675 763 H343 19.5915 -61.4949 -0.7442 H 1 UNK 0.0616 764 H344 19.7842 -61.4323 0.9929 H 1 UNK 0.0616 765 H345 22.3364 -60.9891 1.4582 H 1 UNK 0.0675 766 H346 7.0462 51.3383 -1.4306 H 1 UNK 0.0584 767 H347 6.2599 52.1851 -2.7417 H 1 UNK 0.0584 768 H348 15.6103 -53.0255 2.8861 H 1 UNK 0.0584 769 H349 14.7262 -51.9939 1.7862 H 1 UNK 0.0584 770 H350 -2.0848 61.6148 -0.8405 H 1 UNK 0.0648 771 H351 24.4695 -62.9051 0.9176 H 1 UNK 0.0648 772 H352 -1.3101 53.8849 1.8060 H 1 UNK 0.0584 773 H353 -0.7059 54.9208 3.0773 H 1 UNK 0.0584 774 H354 22.6849 -55.2188 -3.0095 H 1 UNK 0.0584 775 H355 23.0447 -53.8885 -1.9340 H 1 UNK 0.0584 776 H356 -0.8399 63.5571 1.0622 H 1 UNK 0.0647 777 H357 23.5829 -63.5972 -1.1644 H 1 UNK 0.0647 778 H358 2.3486 63.3550 0.8135 H 1 UNK 0.0616 779 H359 2.3842 63.3232 -0.9491 H 1 UNK 0.0616 780 H360 5.9351 58.4623 -1.8920 H 1 UNK 0.0584 781 H361 5.0079 59.2153 -3.1677 H 1 UNK 0.0584 782 H362 17.1887 -60.0896 2.9714 H 1 UNK 0.0584 783 H363 16.3000 -59.0385 1.8937 H 1 UNK 0.0584 784 H364 22.3583 -64.3584 -1.2098 H 1 UNK 0.0939 785 H365 -0.3953 66.4543 0.3492 H 1 UNK 0.0675 786 H366 -2.3668 61.0215 1.4785 H 1 UNK 0.0584 787 H367 -1.8355 62.0948 2.7515 H 1 UNK 0.0584 788 H368 24.1931 -62.1856 -3.0284 H 1 UNK 0.0584 789 H369 24.6131 -60.9142 -1.9064 H 1 UNK 0.0584 790 H370 20.6109 -66.2795 0.3652 H 1 UNK 0.0671 791 H371 1.3329 68.7981 0.0174 H 1 UNK 0.0648 792 H372 3.3532 67.5715 0.1713 H 1 UNK 0.0647 793 H373 22.5284 -66.8033 -1.9172 H 1 UNK 0.0648 794 H374 22.8632 -67.5005 1.0093 H 1 UNK 0.0647 795 H375 24.2682 -65.4048 -0.6388 H 1 UNK 0.0647 796 H376 3.0705 64.9111 -1.5644 H 1 UNK 0.0612 797 H377 1.5990 65.4338 -2.3923 H 1 UNK 0.0612 798 H378 2.4922 67.4937 3.0129 H 1 UNK 0.0584 799 H379 4.1056 67.1645 2.4263 H 1 UNK 0.0584 800 H380 25.1168 -64.7979 1.7456 H 1 UNK 0.0584 801 H381 24.6213 -66.4213 2.1691 H 1 UNK 0.0584 @BOND 1 248 1 1 2 250 2 1 3 249 3 1 4 252 4 1 5 251 5 1 6 254 6 1 7 253 7 1 8 255 8 1 9 256 9 1 10 257 10 1 11 258 11 1 12 259 12 1 13 260 13 1 14 261 14 1 15 262 15 1 16 264 16 1 17 263 17 1 18 274 18 1 19 265 19 1 20 286 20 1 21 192 21 1 22 21 295 1 23 193 22 1 24 22 296 1 25 194 23 1 26 23 298 1 27 195 24 1 28 24 299 1 29 196 25 1 30 25 300 1 31 197 26 1 32 26 301 1 33 198 27 1 34 27 302 1 35 280 28 1 36 199 29 1 37 29 303 1 38 200 30 1 39 30 304 1 40 201 31 1 41 31 305 1 42 202 32 1 43 32 306 1 44 203 33 1 45 33 307 1 46 204 34 1 47 34 308 1 48 205 35 1 49 35 309 1 50 206 36 1 51 36 312 1 52 207 37 1 53 37 313 1 54 208 38 1 55 38 314 1 56 209 39 1 57 39 315 1 58 291 40 1 59 210 41 1 60 41 317 1 61 289 42 1 62 211 43 1 63 43 318 1 64 212 44 1 65 44 319 1 66 213 45 1 67 45 320 1 68 316 46 1 69 297 47 1 70 214 48 1 71 48 326 1 72 215 49 1 73 49 327 1 74 328 50 1 75 216 51 1 76 51 331 1 77 217 52 1 78 52 332 1 79 321 53 1 80 218 54 1 81 54 336 1 82 219 55 1 83 55 337 1 84 338 56 1 85 335 57 1 86 244 58 1 87 58 344 1 88 245 59 1 89 59 345 1 90 348 60 1 91 341 61 1 92 324 62 1 93 62 352 1 94 325 63 1 95 63 353 1 96 356 64 1 97 351 65 1 98 346 86 1 99 86 381 1 100 347 87 1 101 87 384 1 102 393 94 1 103 386 123 1 104 385 130 1 105 130 401 1 106 387 131 1 107 131 402 1 108 357 139 1 109 358 140 1 110 359 141 1 111 360 142 1 112 361 143 1 113 362 144 1 114 363 145 1 115 364 146 1 116 365 147 1 117 366 148 1 118 367 149 1 119 368 150 1 120 369 152 1 121 371 153 1 122 403 154 1 123 372 155 1 124 373 156 1 125 375 158 1 126 376 159 1 127 377 160 1 128 378 161 1 129 379 162 1 130 380 163 1 131 382 164 1 132 383 165 1 133 388 166 1 134 389 167 1 135 390 168 1 136 391 169 1 137 395 172 1 138 396 173 1 139 406 174 1 140 174 413 1 141 399 177 1 142 400 178 1 143 179 407 1 144 416 179 1 145 404 180 1 146 405 181 1 147 409 183 1 148 410 184 1 149 417 189 1 150 418 190 1 151 419 191 1 152 1 192 1 153 192 220 1 154 192 249 1 155 2 193 1 156 193 221 1 157 193 248 1 158 3 194 1 159 194 222 1 160 194 251 1 161 4 195 1 162 195 223 1 163 195 250 1 164 5 196 1 165 196 224 1 166 196 253 1 167 6 197 1 168 197 225 1 169 197 252 1 170 7 198 1 171 198 226 1 172 198 255 1 173 9 199 1 174 199 227 1 175 199 254 1 176 8 200 1 177 200 228 1 178 200 257 1 179 11 201 1 180 201 229 1 181 201 256 1 182 10 202 1 183 202 230 1 184 202 259 1 185 13 203 1 186 203 231 1 187 203 258 1 188 12 204 1 189 204 232 1 190 204 261 1 191 15 205 1 192 205 233 1 193 205 260 1 194 14 206 1 195 206 234 1 196 206 263 1 197 16 207 1 198 207 235 1 199 207 262 1 200 17 208 1 201 208 236 1 202 208 265 1 203 18 209 1 204 209 237 1 205 209 264 1 206 19 210 1 207 210 238 1 208 210 280 1 209 20 211 1 210 211 239 1 211 211 274 1 212 28 212 1 213 212 240 1 214 212 289 1 215 40 213 1 216 213 241 1 217 213 286 1 218 42 214 1 219 214 242 1 220 214 297 1 221 46 215 1 222 215 243 1 223 215 291 1 224 47 216 1 225 216 246 1 226 216 321 1 227 50 217 1 228 217 247 1 229 217 316 1 230 53 218 1 231 218 293 1 232 218 335 1 233 56 219 1 234 219 294 1 235 219 328 1 236 220 66 1 237 220 266 1 238 221 67 1 239 221 267 1 240 222 68 1 241 222 268 1 242 223 69 1 243 223 269 1 244 224 70 1 245 224 270 1 246 225 71 1 247 225 271 1 248 226 72 1 249 226 272 1 250 227 73 1 251 227 273 1 252 228 74 1 253 228 275 1 254 229 75 1 255 229 276 1 256 230 76 1 257 230 277 1 258 231 77 1 259 231 278 1 260 232 78 1 261 232 279 1 262 233 79 1 263 233 281 1 264 234 80 1 265 234 282 1 266 235 81 1 267 235 283 1 268 236 82 1 269 236 284 1 270 237 83 1 271 237 285 1 272 238 84 1 273 238 287 1 274 239 85 1 275 239 288 1 276 240 88 1 277 240 290 1 278 241 89 1 279 241 292 1 280 242 90 1 281 242 310 1 282 243 91 1 283 243 311 1 284 57 244 1 285 244 329 1 286 244 341 1 287 60 245 1 288 245 330 1 289 245 338 1 290 246 92 1 291 246 322 1 292 247 93 1 293 247 323 1 294 266 95 1 295 266 295 1 296 267 96 1 297 267 296 1 298 268 97 1 299 268 298 1 300 269 98 1 301 269 299 1 302 270 99 1 303 270 300 1 304 271 100 1 305 271 301 1 306 272 101 1 307 272 302 1 308 273 102 1 309 273 303 1 310 275 103 1 311 275 304 1 312 276 104 1 313 276 305 1 314 277 105 1 315 277 306 1 316 278 106 1 317 278 307 1 318 279 107 1 319 279 308 1 320 281 108 1 321 281 309 1 322 282 109 1 323 282 312 1 324 283 110 1 325 283 313 1 326 284 111 1 327 284 314 1 328 285 112 1 329 285 315 1 330 287 113 1 331 287 317 1 332 288 114 1 333 288 318 1 334 290 115 1 335 290 319 1 336 292 116 1 337 292 320 1 338 293 117 1 339 293 333 1 340 294 118 1 341 294 334 1 342 295 357 1 343 296 358 1 344 298 359 1 345 299 360 1 346 300 361 1 347 301 362 1 348 302 363 1 349 303 364 1 350 304 365 1 351 305 366 1 352 306 367 1 353 307 368 1 354 308 369 1 355 309 371 1 356 310 119 1 357 310 326 1 358 311 120 1 359 311 327 1 360 312 372 1 361 313 373 1 362 314 375 1 363 315 376 1 364 317 377 1 365 318 378 1 366 319 379 1 367 320 380 1 368 322 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154 406 1 441 406 408 1 442 406 417 1 443 407 136 1 444 407 411 1 445 408 182 1 446 408 412 1 447 411 185 1 448 414 411 1 449 412 186 1 450 412 413 1 451 413 418 1 452 414 187 1 453 415 414 1 454 415 188 1 455 416 415 1 456 416 419 1 457 66 420 1 458 67 421 1 459 68 422 1 460 69 423 1 461 70 424 1 462 71 425 1 463 72 426 1 464 73 427 1 465 74 428 1 466 75 429 1 467 76 430 1 468 77 431 1 469 78 432 1 470 79 433 1 471 80 434 1 472 81 435 1 473 82 436 1 474 83 437 1 475 84 438 1 476 85 439 1 477 88 440 1 478 89 441 1 479 90 442 1 480 91 443 1 481 92 444 1 482 93 445 1 483 95 446 1 484 96 447 1 485 97 448 1 486 98 449 1 487 99 450 1 488 100 451 1 489 101 452 1 490 102 453 1 491 103 454 1 492 104 455 1 493 105 456 1 494 106 457 1 495 107 458 1 496 108 459 1 497 109 460 1 498 110 461 1 499 111 462 1 500 112 463 1 501 113 464 1 502 114 465 1 503 115 466 1 504 116 467 1 505 117 468 1 506 118 469 1 507 119 470 1 508 120 471 1 509 121 472 1 510 122 473 1 511 124 474 1 512 125 475 1 513 126 476 1 514 127 477 1 515 128 478 1 516 129 479 1 517 132 480 1 518 133 481 1 519 134 482 1 520 135 483 1 521 137 484 1 522 138 485 1 523 139 486 1 524 140 487 1 525 141 488 1 526 142 489 1 527 143 490 1 528 144 491 1 529 145 492 1 530 146 493 1 531 147 494 1 532 148 495 1 533 149 496 1 534 150 497 1 535 151 498 1 536 152 499 1 537 153 500 1 538 155 501 1 539 156 502 1 540 157 503 1 541 158 504 1 542 159 505 1 543 160 506 1 544 161 507 1 545 162 508 1 546 163 509 1 547 164 510 1 548 165 511 1 549 166 512 1 550 167 513 1 551 168 514 1 552 169 515 1 553 170 516 1 554 171 517 1 555 172 518 1 556 173 519 1 557 175 520 1 558 176 521 1 559 177 522 1 560 178 523 1 561 180 524 1 562 181 525 1 563 182 526 1 564 183 527 1 565 184 528 1 566 185 529 1 567 186 530 1 568 187 531 1 569 188 532 1 570 189 533 1 571 190 534 1 572 191 535 1 573 220 536 1 574 221 537 1 575 222 538 1 576 223 539 1 577 224 540 1 578 225 541 1 579 226 542 1 580 227 543 1 581 228 544 1 582 229 545 1 583 230 546 1 584 231 547 1 585 232 548 1 586 233 549 1 587 234 550 1 588 235 551 1 589 236 552 1 590 237 553 1 591 238 554 1 592 239 555 1 593 240 556 1 594 241 557 1 595 242 558 1 596 243 559 1 597 246 560 1 598 247 561 1 599 248 562 1 600 248 563 1 601 249 564 1 602 249 565 1 603 250 566 1 604 250 567 1 605 251 568 1 606 251 569 1 607 252 570 1 608 252 571 1 609 253 572 1 610 253 573 1 611 254 574 1 612 254 575 1 613 255 576 1 614 255 577 1 615 256 578 1 616 256 579 1 617 257 580 1 618 257 581 1 619 258 582 1 620 258 583 1 621 259 584 1 622 259 585 1 623 260 586 1 624 260 587 1 625 261 588 1 626 261 589 1 627 262 590 1 628 262 591 1 629 263 592 1 630 263 593 1 631 264 594 1 632 264 595 1 633 265 596 1 634 265 597 1 635 266 598 1 636 267 599 1 637 268 600 1 638 269 601 1 639 270 602 1 640 271 603 1 641 272 604 1 642 273 605 1 643 274 606 1 644 274 607 1 645 275 608 1 646 276 609 1 647 277 610 1 648 278 611 1 649 279 612 1 650 280 613 1 651 280 614 1 652 281 615 1 653 282 616 1 654 283 617 1 655 284 618 1 656 285 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728 350 691 1 729 351 692 1 730 351 693 1 731 352 694 1 732 353 695 1 733 354 696 1 734 355 697 1 735 356 698 1 736 356 699 1 737 357 700 1 738 357 701 1 739 358 702 1 740 358 703 1 741 359 704 1 742 359 705 1 743 360 706 1 744 360 707 1 745 361 708 1 746 361 709 1 747 362 710 1 748 362 711 1 749 363 712 1 750 363 713 1 751 364 714 1 752 364 715 1 753 365 716 1 754 365 717 1 755 366 718 1 756 366 719 1 757 367 720 1 758 367 721 1 759 368 722 1 760 368 723 1 761 369 724 1 762 369 725 1 763 370 726 1 764 371 727 1 765 371 728 1 766 372 729 1 767 372 730 1 768 373 731 1 769 373 732 1 770 374 733 1 771 375 734 1 772 375 735 1 773 376 736 1 774 376 737 1 775 377 738 1 776 377 739 1 777 378 740 1 778 378 741 1 779 379 742 1 780 379 743 1 781 380 744 1 782 380 745 1 783 381 746 1 784 382 747 1 785 382 748 1 786 383 749 1 787 383 750 1 788 384 751 1 789 386 752 1 790 386 753 1 791 388 754 1 792 388 755 1 793 389 756 1 794 389 757 1 795 390 758 1 796 390 759 1 797 391 760 1 798 391 761 1 799 392 762 1 800 393 763 1 801 393 764 1 802 394 765 1 803 395 766 1 804 395 767 1 805 396 768 1 806 396 769 1 807 397 770 1 808 398 771 1 809 399 772 1 810 399 773 1 811 400 774 1 812 400 775 1 813 401 776 1 814 402 777 1 815 403 778 1 816 403 779 1 817 404 780 1 818 404 781 1 819 405 782 1 820 405 783 1 821 407 784 1 822 408 785 1 823 409 786 1 824 409 787 1 825 410 788 1 826 410 789 1 827 411 790 1 828 412 791 1 829 413 792 1 830 414 793 1 831 415 794 1 832 416 795 1 833 417 796 1 834 417 797 1 835 418 798 1 836 418 799 1 837 419 800 1 838 419 801 1 @MOLECULE FDBD00504 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6117 1.7973 -2.4142 Cl 1 UNK -0.0824 2 Cl1 -3.3586 2.1667 1.3899 Cl 1 UNK -0.0824 3 Cl2 7.1706 -0.6812 -0.0766 Cl 1 UNK -0.0835 4 S -2.0307 0.4845 -1.0521 S.3 1 UNK -0.1126 5 N -3.0915 -2.2472 -0.0678 N.4 1 UNK -0.1867 6 N1 -5.1875 -2.8191 -0.4229 N.4 1 UNK -0.3096 7 C -1.1209 -0.6958 0.0145 C.3 1 UNK 0.0696 8 C1 0.4021 -0.5822 -0.2053 C.3 1 UNK -0.0310 9 C2 -1.6530 -2.1068 -0.2948 C.3 1 UNK 0.1640 10 C3 1.2716 -1.4933 0.6773 C.3 1 UNK -0.0265 11 C4 2.7540 -1.2882 0.4866 C.3 1 UNK -0.0472 12 C5 -1.3495 2.0384 -0.4938 C.3 1 UNK 0.0449 13 C6 -3.7674 -1.7907 1.0133 C.3 1 UNK 0.1886 14 C7 -3.9655 -2.8553 -0.9060 C.3 1 UNK 0.2454 15 C8 3.4270 -2.0352 -0.4679 C.3 1 UNK -0.0572 16 C9 3.4182 -0.3573 1.2704 C.3 1 UNK -0.0572 17 C10 -5.0710 -2.1562 0.7731 C.3 1 UNK 0.0703 18 C11 4.7980 -1.8464 -0.6430 C.3 1 UNK -0.0431 19 C12 4.7891 -0.1685 1.0952 C.3 1 UNK -0.0431 20 C13 -0.2061 2.5799 -1.1025 C.3 1 UNK 0.0558 21 C14 -1.9479 2.7412 0.5640 C.3 1 UNK 0.0558 22 C15 5.4791 -0.9130 0.1386 C.3 1 UNK 0.0410 23 C16 0.3250 3.7932 -0.6648 C.3 1 UNK -0.0422 24 C17 -1.4167 3.9544 1.0016 C.3 1 UNK -0.0422 25 C18 -0.2801 4.4805 0.3872 C.3 1 UNK -0.0589 26 H -6.0055 -3.1864 -0.8293 H 1 UNK 0.1705 27 H1 -1.2829 -0.4735 1.0485 H 1 UNK 0.0478 28 H2 0.6875 0.4311 -0.0137 H 1 UNK 0.0281 29 H3 0.5764 -0.8983 -1.2126 H 1 UNK 0.0281 30 H4 -1.4482 -2.3292 -1.3212 H 1 UNK 0.1042 31 H5 -1.1602 -2.7837 0.3715 H 1 UNK 0.1042 32 H6 1.0388 -2.5113 0.4441 H 1 UNK 0.0314 33 H7 1.0504 -1.2462 1.6946 H 1 UNK 0.0314 34 H8 -3.3906 -1.2847 1.8300 H 1 UNK 0.1392 35 H9 -3.7059 -3.2897 -1.8054 H 1 UNK 0.1598 36 H10 2.9185 -2.7245 -1.0435 H 1 UNK 0.0621 37 H11 2.9031 0.1909 1.9769 H 1 UNK 0.0621 38 H12 -5.8590 -1.9579 1.4092 H 1 UNK 0.0869 39 H13 5.3084 -2.3973 -1.3508 H 1 UNK 0.0632 40 H14 5.2929 0.5221 1.6734 H 1 UNK 0.0632 41 H15 1.1658 4.1823 -1.1194 H 1 UNK 0.0632 42 H16 -1.8646 4.4629 1.7800 H 1 UNK 0.0632 43 H17 0.1129 5.3781 0.7110 H 1 UNK 0.0618 @BOND 1 1 20 1 2 2 21 1 3 3 22 1 4 4 7 1 5 4 12 1 6 5 9 1 7 5 13 1 8 5 14 1 9 6 14 1 10 6 17 1 11 7 8 1 12 7 9 1 13 8 10 1 14 10 11 1 15 11 15 1 16 11 16 1 17 12 20 1 18 12 21 1 19 13 17 1 20 15 18 1 21 16 19 1 22 18 22 1 23 19 22 1 24 20 23 1 25 21 24 1 26 23 25 1 27 24 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 23 41 1 44 24 42 1 45 25 43 1 @MOLECULE FDBD00505 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9998 -0.5205 -0.9524 O.3 1 UNK -0.3094 2 O1 1.2085 2.2652 1.1770 O.3 1 UNK -0.3803 3 O2 3.4012 2.1355 -0.4232 O.3 1 UNK -0.3862 4 O3 3.7891 -2.6031 -0.3835 O.3 1 UNK -0.3924 5 N -0.2134 -0.2591 -0.1379 N.ar 1 UNK -0.1333 6 N1 -1.6397 -1.8913 0.3913 N.ar 1 UNK -0.2989 7 N2 -1.7853 1.5466 -0.5513 N.ar 1 UNK -0.1731 8 N3 -4.0890 0.8118 -0.2214 N.ar 1 UNK -0.2186 9 N4 -4.6438 -1.4234 0.4295 N.pl3 1 UNK -0.3412 10 C 1.7170 0.9876 0.8516 C.3 1 UNK 0.1728 11 C1 1.0575 0.4149 -0.3937 C.3 1 UNK 0.2980 12 C2 3.1742 1.0172 0.4346 C.3 1 UNK 0.1183 13 C3 3.3045 -0.2641 -0.3829 C.3 1 UNK 0.1169 14 C4 3.7054 -1.4672 0.4592 C.3 1 UNK 0.0732 15 C5 -1.4639 0.2870 -0.2203 C.ar 1 UNK 0.3369 16 C6 -0.3728 -1.5695 0.2323 C.ar 1 UNK 0.2499 17 C7 -2.3326 -0.7403 0.1117 C.ar 1 UNK 0.1769 18 C8 -3.6915 -0.4420 0.1040 C.ar 1 UNK 0.1499 19 C9 -3.1253 1.7148 -0.5244 C.ar 1 UNK 0.1247 20 H 0.2768 2.1862 1.4352 H 1 UNK 0.2103 21 H1 3.3206 2.9563 0.0874 H 1 UNK 0.2100 22 H2 4.0442 -3.3775 0.1420 H 1 UNK 0.2095 23 H3 -2.0087 -2.7656 0.6532 H 1 UNK 0.1712 24 H4 -5.6028 -1.2008 0.4207 H 1 UNK 0.1438 25 H5 -4.3518 -2.3333 0.6663 H 1 UNK 0.1438 26 H6 1.5437 0.4224 1.7435 H 1 UNK 0.0716 27 H7 0.8187 1.2193 -1.0576 H 1 UNK 0.1445 28 H8 3.8569 1.0897 1.2553 H 1 UNK 0.0649 29 H9 4.0701 -0.1291 -1.1182 H 1 UNK 0.0648 30 H10 4.6561 -1.2866 0.9157 H 1 UNK 0.0584 31 H11 2.9781 -1.6345 1.2259 H 1 UNK 0.0584 32 H12 0.4099 -2.2278 0.3704 H 1 UNK 0.1600 33 H13 -3.4608 2.6599 -0.7678 H 1 UNK 0.1050 @BOND 1 1 11 1 2 1 13 1 3 2 10 1 4 3 12 1 5 4 14 1 6 5 11 1 7 5 15 ar 8 5 16 ar 9 6 16 ar 10 6 17 ar 11 7 15 ar 12 7 19 ar 13 8 18 ar 14 8 19 ar 15 9 18 1 16 10 11 1 17 10 12 1 18 12 13 1 19 13 14 1 20 15 17 ar 21 17 18 ar 22 2 20 1 23 3 21 1 24 4 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 19 33 1 @MOLECULE FDBD00506 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0116 -0.6918 0.1272 O.3 1 UNK -0.4603 2 O1 -3.7722 0.4901 0.7406 O.3 1 UNK -0.4612 3 O2 -5.2075 -2.4480 -0.1853 O.3 1 UNK -0.3911 4 O3 2.5663 -2.2230 1.7515 O.2 1 UNK -0.2502 5 O4 -5.3034 0.7153 2.3740 O.2 1 UNK -0.2507 6 C 1.3664 1.6344 0.4870 C.3 1 UNK 0.0243 7 C1 0.1863 1.4685 -0.5162 C.3 1 UNK -0.0247 8 C2 1.8174 0.3016 1.1289 C.3 1 UNK 0.1106 9 C3 -0.2405 2.8400 -1.1166 C.3 1 UNK -0.0219 10 C4 2.5322 2.3703 -0.1671 C.2 1 UNK -0.0444 11 C5 -1.0071 0.7189 0.0867 C.3 1 UNK -0.0457 12 C6 3.0964 0.4859 1.9506 C.3 1 UNK -0.0090 13 C7 4.2636 1.0766 1.1408 C.3 1 UNK -0.0218 14 C8 3.8158 2.1060 0.1371 C.2 1 UNK -0.0775 15 C9 -2.0881 0.4805 -0.9590 C.3 1 UNK -0.0153 16 C10 0.9604 3.6279 -1.5722 C.2 1 UNK -0.0806 17 C11 2.2082 3.3923 -1.1462 C.2 1 UNK -0.0621 18 C12 -1.0824 3.7111 -0.1787 C.3 1 UNK -0.0587 19 C13 -3.2635 -0.2860 -0.3662 C.3 1 UNK 0.1054 20 C14 5.0896 -0.0072 0.4428 C.3 1 UNK -0.0588 21 C15 -4.3284 -0.5594 -1.4180 C.3 1 UNK 0.0109 22 C16 2.3902 -1.9297 0.5749 C.2 1 UNK 0.3130 23 C17 -5.5410 -1.1849 -0.7542 C.3 1 UNK 0.0686 24 C18 2.5721 -2.9027 -0.5974 C.3 1 UNK 0.0619 25 C19 -6.0653 -0.2746 0.3393 C.3 1 UNK 0.0710 26 C20 -5.0130 0.3108 1.2497 C.2 1 UNK 0.3098 27 C21 1.2515 -3.0654 -1.3898 C.3 1 UNK -0.0406 28 C22 3.0609 -4.2618 -0.0654 C.3 1 UNK -0.0497 29 C23 3.6579 -2.3355 -1.5301 C.3 1 UNK -0.0497 30 C24 0.0657 -3.5601 -0.5686 C.3 1 UNK -0.0643 31 H -4.8710 -3.0364 -0.8792 H 1 UNK 0.2098 32 H1 1.0000 2.2319 1.2955 H 1 UNK 0.0388 33 H2 0.5485 0.8568 -1.3159 H 1 UNK 0.0313 34 H3 1.0427 -0.0226 1.7919 H 1 UNK 0.0740 35 H4 -0.8645 2.5882 -1.9486 H 1 UNK 0.0343 36 H5 -1.4166 1.2993 0.8869 H 1 UNK 0.0269 37 H6 -0.6667 -0.2295 0.4467 H 1 UNK 0.0269 38 H7 3.3959 -0.4685 2.3304 H 1 UNK 0.0307 39 H8 2.8717 1.1803 2.7330 H 1 UNK 0.0307 40 H9 4.8859 1.5684 1.8590 H 1 UNK 0.0342 41 H10 4.5455 2.6473 -0.3523 H 1 UNK 0.0578 42 H11 -1.6739 -0.0850 -1.7674 H 1 UNK 0.0301 43 H12 -2.4408 1.4291 -1.3062 H 1 UNK 0.0301 44 H13 0.8132 4.3917 -2.2504 H 1 UNK 0.0575 45 H14 2.9756 3.9642 -1.5321 H 1 UNK 0.0617 46 H15 -0.4963 3.9885 0.6724 H 1 UNK 0.0235 47 H16 -1.9415 3.1608 0.1439 H 1 UNK 0.0235 48 H17 -1.3975 4.5924 -0.6974 H 1 UNK 0.0235 49 H18 -2.9503 -1.2471 -0.0155 H 1 UNK 0.0734 50 H19 4.4810 -0.5095 -0.2798 H 1 UNK 0.0235 51 H20 5.4379 -0.7127 1.1680 H 1 UNK 0.0235 52 H21 5.9272 0.4431 -0.0476 H 1 UNK 0.0235 53 H22 -3.9388 -1.2302 -2.1550 H 1 UNK 0.0326 54 H23 -4.6115 0.3591 -1.8882 H 1 UNK 0.0326 55 H24 -6.2938 -1.3230 -1.5020 H 1 UNK 0.0600 56 H25 -6.7465 -0.8390 0.9412 H 1 UNK 0.0403 57 H26 -6.5209 0.5554 -0.1592 H 1 UNK 0.0403 58 H27 1.4228 -3.7652 -2.1809 H 1 UNK 0.0273 59 H28 0.9884 -2.0883 -1.7376 H 1 UNK 0.0273 60 H29 2.3210 -4.6765 0.5868 H 1 UNK 0.0240 61 H30 3.9754 -4.1260 0.4733 H 1 UNK 0.0240 62 H31 3.2261 -4.9277 -0.8865 H 1 UNK 0.0240 63 H32 3.3398 -1.3884 -1.9132 H 1 UNK 0.0240 64 H33 3.8196 -3.0128 -2.3425 H 1 UNK 0.0240 65 H34 4.5688 -2.2111 -0.9827 H 1 UNK 0.0240 66 H35 0.2756 -4.5399 -0.1934 H 1 UNK 0.0230 67 H36 -0.8069 -3.5943 -1.1869 H 1 UNK 0.0230 68 H37 -0.1037 -2.8932 0.2508 H 1 UNK 0.0230 @BOND 1 1 8 1 2 1 22 1 3 2 19 1 4 2 26 1 5 3 23 1 6 4 22 2 7 5 26 2 8 6 7 1 9 6 8 1 10 6 10 1 11 7 9 1 12 7 11 1 13 8 12 1 14 9 16 1 15 9 18 1 16 10 14 2 17 10 17 1 18 11 15 1 19 12 13 1 20 13 14 1 21 13 20 1 22 15 19 1 23 16 17 2 24 19 21 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 27 1 29 24 28 1 30 24 29 1 31 25 26 1 32 27 30 1 33 3 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 9 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 18 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 20 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 25 56 1 59 25 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 65 29 63 1 66 29 64 1 67 29 65 1 68 30 66 1 69 30 67 1 70 30 68 1 @MOLECULE FDBD00507 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.8837 -2.8888 -0.1812 O.2 1 UNK -0.2670 2 O1 6.8551 3.1113 -0.2625 O.2 1 UNK -0.2702 3 O2 11.2714 4.8058 -1.5012 O.co2 1 UNK -0.5479 4 O3 11.7260 3.0848 -0.1670 O.co2 1 UNK -0.5479 5 O4 6.6298 6.2003 1.2382 O.co2 1 UNK -0.5498 6 O5 7.5214 6.1828 -0.8001 O.co2 1 UNK -0.5498 7 N 3.9703 -7.1286 0.8660 N.4 1 UNK -0.3453 8 N1 9.0109 2.4657 -0.3773 N.am 1 UNK -0.3034 9 N2 1.6712 -6.6908 0.1411 N.3 1 UNK -0.1982 10 N3 1.2515 -4.4229 -0.3746 N.am 1 UNK -0.2947 11 N4 -0.4411 -6.0151 -0.5725 N.3 1 UNK -0.3289 12 C 5.6518 -3.8456 0.7690 C.3 1 UNK -0.0215 13 C1 4.7295 -5.0578 0.7191 C.3 1 UNK -0.0153 14 C2 5.8701 -3.3122 -0.6587 C.3 1 UNK -0.0236 15 C3 3.3896 -5.0618 0.3415 C.3 1 UNK 0.0861 16 C4 6.3408 -1.8650 -0.5844 C.ar 1 UNK -0.0470 17 C5 2.9427 -6.3696 0.4437 C.3 1 UNK 0.1472 18 C6 5.0756 -6.3726 1.0459 C.3 1 UNK 0.0075 19 C7 9.4778 3.8379 -0.2992 C.3 1 UNK 0.0632 20 C8 9.2794 4.3903 1.1253 C.3 1 UNK -0.0241 21 C9 5.4073 -0.8298 -0.4893 C.ar 1 UNK -0.0578 22 C10 7.7071 -1.5748 -0.6118 C.ar 1 UNK -0.0578 23 C11 7.2086 0.7892 -0.4350 C.ar 1 UNK 0.0367 24 C12 2.5191 -4.0581 -0.0800 C.2 1 UNK 0.2622 25 C13 8.9732 5.8978 1.0515 C.3 1 UNK -0.0112 26 C14 5.8420 0.4958 -0.4125 C.ar 1 UNK -0.0494 27 C15 8.1393 -0.2486 -0.5358 C.ar 1 UNK -0.0494 28 C16 7.6856 2.2206 -0.3510 C.2 1 UNK 0.2446 29 C17 0.8371 -5.7078 -0.2662 C.3 1 UNK 0.1949 30 C18 10.9281 3.9157 -0.6786 C.2 1 UNK 0.0620 31 C19 7.6111 6.1040 0.4542 C.2 1 UNK 0.0418 32 H 3.9234 -8.0995 1.0222 H 1 UNK 0.1668 33 H1 9.6539 1.7236 -0.4486 H 1 UNK 0.1496 34 H2 0.6128 -3.7369 -0.6758 H 1 UNK 0.1716 35 H3 -0.7552 -6.9452 -0.4980 H 1 UNK 0.1451 36 H4 -1.0593 -5.3092 -0.8704 H 1 UNK 0.1451 37 H5 6.5927 -4.1297 1.1920 H 1 UNK 0.0317 38 H6 5.2073 -3.0820 1.3725 H 1 UNK 0.0317 39 H7 4.9510 -3.3624 -1.2042 H 1 UNK 0.0316 40 H8 6.6083 -3.9060 -1.1561 H 1 UNK 0.0316 41 H9 6.0001 -6.7029 1.3642 H 1 UNK 0.0810 42 H10 8.9069 4.4301 -0.9834 H 1 UNK 0.0560 43 H11 10.1711 4.2347 1.6959 H 1 UNK 0.0290 44 H12 8.4631 3.8824 1.5950 H 1 UNK 0.0290 45 H13 4.3979 -1.0441 -0.4758 H 1 UNK 0.0620 46 H14 8.3962 -2.3392 -0.6881 H 1 UNK 0.0620 47 H15 9.7071 6.3812 0.4411 H 1 UNK 0.0325 48 H16 8.9972 6.3149 2.0365 H 1 UNK 0.0325 49 H17 5.1525 1.2602 -0.3390 H 1 UNK 0.0625 50 H18 9.1487 -0.0345 -0.5541 H 1 UNK 0.0625 @BOND 1 24 1 2 2 28 2 2 3 30 3 ar 4 30 4 ar 5 31 5 ar 6 31 6 ar 7 7 17 1 8 18 7 1 9 8 28 am 10 17 9 1 11 9 29 1 12 24 10 am 13 10 29 1 14 29 11 1 15 12 13 1 16 14 12 1 17 13 15 1 18 13 18 1 19 16 14 1 20 15 17 1 21 15 24 1 22 21 16 ar 23 22 16 ar 24 19 8 1 25 20 19 1 26 19 30 1 27 25 20 1 28 26 21 ar 29 27 22 ar 30 23 26 ar 31 23 27 ar 32 28 23 1 33 25 31 1 34 7 32 1 35 8 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 14 39 1 42 14 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 27 50 1 @MOLECULE FDBD00508 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3671 2.1305 0.9795 O.2 1 UNK -0.2867 2 O1 6.3541 -0.9229 0.7268 O.3 1 UNK -0.4533 3 O2 5.4754 0.0126 -1.1661 O.2 1 UNK -0.2259 4 N 1.8218 -0.1669 1.2003 N.4 1 UNK -0.2229 5 N1 2.5046 0.4874 -0.8111 N.4 1 UNK -0.2230 6 N2 4.1274 -0.4496 0.7043 N.am 1 UNK -0.1827 7 C 0.7016 0.3132 0.5717 C.3 1 UNK 0.1748 8 C1 1.1538 0.7155 -0.6819 C.3 1 UNK 0.1742 9 C2 -1.5245 0.9766 0.0577 C.3 1 UNK 0.0265 10 C3 -0.6279 0.4266 0.9797 C.3 1 UNK -0.0001 11 C4 0.2393 1.2659 -1.5957 C.3 1 UNK -0.0103 12 C5 -1.1007 1.3894 -1.2077 C.3 1 UNK -0.0467 13 C6 2.8723 -0.0416 0.3344 C.3 1 UNK 0.3586 14 C7 -2.9249 1.1209 0.4254 C.2 1 UNK 0.1933 15 C8 -3.8898 0.0260 0.1526 C.3 1 UNK 0.0223 16 C9 -3.4387 -1.1220 -0.4661 C.3 1 UNK -0.0509 17 C10 -5.2079 0.1904 0.5261 C.3 1 UNK -0.0509 18 C11 -4.3454 -2.1505 -0.7225 C.3 1 UNK -0.0611 19 C12 -6.1146 -0.8381 0.2697 C.3 1 UNK -0.0611 20 C13 -5.6833 -2.0085 -0.3547 C.3 1 UNK -0.0617 21 C14 5.3310 -0.4103 -0.0256 C.2 1 UNK 0.4096 22 C15 7.6435 -0.9445 0.1032 C.3 1 UNK 0.0833 23 H 1.8623 -0.5359 2.1122 H 1 UNK 0.3128 24 H1 3.0724 0.6789 -1.5922 H 1 UNK 0.3128 25 H2 4.1976 -0.8245 1.6119 H 1 UNK 0.1652 26 H3 -0.9347 0.1197 1.9160 H 1 UNK 0.0668 27 H4 0.5481 1.5722 -2.5316 H 1 UNK 0.0661 28 H5 -1.7855 1.7915 -1.8668 H 1 UNK 0.0626 29 H6 -2.4469 -1.2180 -0.7347 H 1 UNK 0.0625 30 H7 -5.5178 1.0599 0.9875 H 1 UNK 0.0625 31 H8 -4.0263 -3.0165 -1.1843 H 1 UNK 0.0618 32 H9 -7.1045 -0.7331 0.5420 H 1 UNK 0.0618 33 H10 -6.3542 -2.7694 -0.5445 H 1 UNK 0.0618 34 H11 8.3597 -1.3627 0.7793 H 1 UNK 0.0661 35 H12 7.9335 0.0536 -0.1511 H 1 UNK 0.0661 36 H13 7.6005 -1.5405 -0.7844 H 1 UNK 0.0661 @BOND 1 1 14 2 2 2 21 1 3 2 22 1 4 3 21 2 5 4 7 1 6 4 13 1 7 5 8 1 8 5 13 1 9 6 13 1 10 6 21 am 11 7 8 1 12 7 10 1 13 8 11 1 14 9 10 1 15 9 12 1 16 9 14 1 17 11 12 1 18 14 15 1 19 15 16 1 20 15 17 1 21 16 18 1 22 17 19 1 23 18 20 1 24 19 20 1 25 4 23 1 26 5 24 1 27 6 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 22 34 1 37 22 35 1 38 22 36 1 @MOLECULE FDBD00509 160 165 0 0 0 SMALL USER_CHARGES @ATOM 1 O 16.1413 -6.0996 0.8892 O.2 1 UNK -0.2735 2 O1 18.5961 -6.3353 -0.8828 O.2 1 UNK -0.2738 3 O2 14.3166 -5.0400 -1.0293 O.2 1 UNK -0.2738 4 O3 23.3449 -6.1793 -0.1060 O.2 1 UNK -0.2743 5 O4 10.5776 -2.9120 1.0977 O.2 1 UNK -0.2741 6 O5 0.5530 10.6915 1.7759 O.2 1 UNK -0.2738 7 O6 -2.0079 14.0596 0.6696 O.2 1 UNK -0.2758 8 O7 0.7566 6.4647 -0.0541 O.2 1 UNK -0.2738 9 O8 5.3479 5.3156 0.9177 O.2 1 UNK -0.2738 10 O9 9.8171 0.2174 1.4673 O.2 1 UNK -0.2738 11 O10 5.7633 1.6758 -0.6437 O.2 1 UNK -0.2737 12 O11 4.3929 0.7405 2.3489 O.3 1 UNK -0.3927 13 O12 11.5702 6.0217 0.0445 O.3 1 UNK -0.5068 14 N 17.0922 -8.0926 0.4258 N.am 1 UNK -0.2884 15 N1 13.6301 -6.8458 0.1614 N.am 1 UNK -0.3025 16 N2 20.3287 -6.3909 0.5734 N.am 1 UNK -0.3052 17 N3 12.3427 -3.4480 -0.2218 N.am 1 UNK -0.3027 18 N4 12.5127 -9.5554 -0.6342 N.pl3 1 UNK -0.1138 19 N5 22.7674 -4.4558 1.2289 N.am 1 UNK -0.3280 20 N6 -1.7499 11.8715 1.2474 N.am 1 UNK -0.3040 21 N7 0.3143 9.0434 0.2410 N.am 1 UNK -0.3021 22 N8 10.3364 -0.6330 -0.5650 N.am 1 UNK -0.3052 23 N9 2.9733 6.5310 0.3942 N.am 1 UNK -0.3022 24 N10 4.4229 3.2479 1.0148 N.am 1 UNK -0.3006 25 N11 7.5387 1.3502 0.7238 N.am 1 UNK -0.3021 26 N12 12.4052 -9.9998 1.5583 N.pl3 1 UNK -0.2893 27 N13 14.1794 -10.7030 0.3760 N.pl3 1 UNK -0.2893 28 N14 2.7104 1.0997 -1.9292 N.4 1 UNK -0.3604 29 N15 1.5288 11.5119 -1.1686 N.4 1 UNK -0.3481 30 N16 2.6279 12.8723 0.0801 N.3 1 UNK -0.2440 31 C 18.3565 -7.7176 1.0250 C.3 1 UNK 0.1023 32 C1 19.1133 -9.0604 1.0420 C.3 1 UNK -0.0243 33 C2 18.3233 -10.0518 0.1591 C.3 1 UNK -0.0350 34 C3 16.9524 -9.4162 -0.1442 C.3 1 UNK 0.0156 35 C4 16.0622 -7.2182 0.4066 C.2 1 UNK 0.2365 36 C5 14.7718 -7.6566 -0.2328 C.3 1 UNK 0.0997 37 C6 19.1024 -6.7505 0.1479 C.2 1 UNK 0.2340 38 C7 14.9092 -7.7865 -1.7637 C.3 1 UNK -0.0230 39 C8 13.5674 -8.2138 -2.3911 C.3 1 UNK -0.0165 40 C9 12.2615 -4.8556 0.1267 C.3 1 UNK 0.0996 41 C10 13.5013 -5.5866 -0.3033 C.2 1 UNK 0.2340 42 C11 11.0380 -5.4986 -0.5546 C.3 1 UNK -0.0236 43 C12 13.1835 -9.6297 -1.9198 C.3 1 UNK 0.1048 44 C13 21.1020 -5.4580 -0.2249 C.3 1 UNK 0.0879 45 C14 10.1265 -6.1479 0.5037 C.3 1 UNK -0.0446 46 C15 8.8326 -6.6355 -0.1733 C.3 1 UNK -0.0626 47 C16 10.8418 -7.3478 1.1530 C.3 1 UNK -0.0626 48 C17 22.5043 -5.3968 0.3048 C.2 1 UNK 0.2277 49 C18 11.4596 -2.5862 0.3190 C.2 1 UNK 0.2308 50 C19 -1.5136 10.5815 0.6297 C.3 1 UNK 0.0998 51 C20 -1.6039 10.8854 -0.8824 C.3 1 UNK -0.0177 52 C21 11.6063 -1.1488 -0.0873 C.3 1 UNK 0.0882 53 C22 -1.6643 12.4193 -1.0360 C.3 1 UNK 0.0261 54 C23 1.6815 8.5862 0.4236 C.3 1 UNK 0.1048 55 C24 3.0987 5.0964 0.2103 C.3 1 UNK 0.1034 56 C25 13.0351 -10.0863 0.4247 C.cat 1 UNK 0.3765 57 C26 -0.1208 10.1102 0.9400 C.2 1 UNK 0.2340 58 C27 2.9519 4.7209 -1.2765 C.3 1 UNK 0.0013 59 C28 -1.8258 12.8894 0.3771 C.2 1 UNK 0.2137 60 C29 2.5989 9.2839 -0.6012 C.3 1 UNK 0.0160 61 C30 1.7609 7.0975 0.2326 C.2 1 UNK 0.2343 62 C31 2.6220 3.2369 -1.3856 C.3 1 UNK -0.0201 63 C32 8.2533 0.5703 -0.2748 C.3 1 UNK 0.1034 64 C33 4.3984 4.5676 0.7462 C.2 1 UNK 0.2343 65 C34 9.5389 0.0336 0.2928 C.2 1 UNK 0.2341 66 C35 1.5557 2.5883 -0.7691 C.3 1 UNK 0.0029 67 C36 5.6500 2.6492 1.5085 C.3 1 UNK 0.1226 68 C37 2.4400 10.7964 -0.4886 C.3 1 UNK 0.0375 69 C38 8.5567 1.4347 -1.5164 C.3 1 UNK -0.0007 70 C39 1.6365 1.2510 -1.1325 C.3 1 UNK 0.0467 71 C40 3.3348 2.2827 -2.1166 C.3 1 UNK 0.0060 72 C41 6.3207 1.8463 0.4288 C.2 1 UNK 0.2362 73 C42 5.3371 1.7496 2.7196 C.3 1 UNK 0.0711 74 C43 0.5470 3.0705 0.0645 C.3 1 UNK -0.0523 75 C44 9.3623 2.6646 -1.1117 C.3 1 UNK -0.0449 76 C45 0.7016 0.3174 -0.6854 C.3 1 UNK -0.0378 77 C46 3.1756 11.6638 0.3160 C.3 1 UNK 0.0485 78 C47 -0.3963 2.1398 0.5156 C.3 1 UNK -0.0611 79 C48 -0.3219 0.7908 0.1442 C.3 1 UNK -0.0598 80 C49 1.6237 12.8077 -0.8173 C.3 1 UNK 0.0935 81 C50 8.7017 3.8367 -0.7352 C.3 1 UNK -0.0551 82 C51 10.7584 2.6156 -1.1166 C.3 1 UNK -0.0551 83 C52 9.4401 4.9579 -0.3481 C.3 1 UNK -0.0199 84 C53 11.4960 3.7372 -0.7289 C.3 1 UNK -0.0199 85 C54 10.8363 4.9072 -0.3436 C.3 1 UNK 0.1169 86 H 4.2016 0.1791 3.1164 H 1 UNK 0.2095 87 H1 11.1286 6.8067 0.3030 H 1 UNK 0.2921 88 H2 12.9501 -7.2172 0.7687 H 1 UNK 0.1495 89 H3 20.6942 -6.7549 1.4119 H 1 UNK 0.1492 90 H4 13.0341 -3.1278 -0.8452 H 1 UNK 0.1495 91 H5 23.6731 -4.3763 1.6065 H 1 UNK 0.1450 92 H6 22.0543 -3.8464 1.5278 H 1 UNK 0.1450 93 H7 -1.8462 11.9901 2.2200 H 1 UNK 0.1494 94 H8 -0.2867 8.5795 -0.3857 H 1 UNK 0.1495 95 H9 10.0620 -0.7680 -1.5008 H 1 UNK 0.1492 96 H10 3.7566 7.0781 0.6317 H 1 UNK 0.1495 97 H11 3.6190 2.6963 0.8781 H 1 UNK 0.1496 98 H12 7.9411 1.5142 1.6072 H 1 UNK 0.1495 99 H13 11.5386 -9.5351 1.6057 H 1 UNK 0.2546 100 H14 12.7947 -10.3989 2.3696 H 1 UNK 0.2546 101 H15 14.6644 -10.7740 -0.4778 H 1 UNK 0.2546 102 H16 14.5604 -11.0988 1.1929 H 1 UNK 0.2546 103 H17 3.0009 0.2447 -2.3214 H 1 UNK 0.1653 104 H18 0.8906 11.1453 -1.8225 H 1 UNK 0.1665 105 H19 18.2460 -7.2464 1.9793 H 1 UNK 0.0597 106 H20 19.1746 -9.4322 2.0434 H 1 UNK 0.0288 107 H21 20.1087 -8.9359 0.6698 H 1 UNK 0.0288 108 H22 18.1893 -10.9770 0.6797 H 1 UNK 0.0281 109 H23 18.8537 -10.2515 -0.7485 H 1 UNK 0.0281 110 H24 16.7727 -9.3672 -1.1979 H 1 UNK 0.0465 111 H25 16.1269 -9.9687 0.2536 H 1 UNK 0.0465 112 H26 14.5651 -8.6353 0.1471 H 1 UNK 0.0594 113 H27 15.6535 -8.5213 -1.9895 H 1 UNK 0.0289 114 H28 15.1938 -6.8375 -2.1677 H 1 UNK 0.0289 115 H29 13.6589 -8.2093 -3.4572 H 1 UNK 0.0298 116 H30 12.8060 -7.5269 -2.0857 H 1 UNK 0.0298 117 H31 12.1656 -4.9273 1.1900 H 1 UNK 0.0594 118 H32 11.3689 -6.2467 -1.2443 H 1 UNK 0.0290 119 H33 10.4883 -4.7426 -1.0754 H 1 UNK 0.0290 120 H34 12.5278 -10.0772 -2.6372 H 1 UNK 0.0693 121 H35 14.0694 -10.2218 -1.8222 H 1 UNK 0.0693 122 H36 20.6567 -4.4866 -0.1709 H 1 UNK 0.0558 123 H37 21.1174 -5.7846 -1.2437 H 1 UNK 0.0558 124 H38 9.8955 -5.4260 1.2590 H 1 UNK 0.0296 125 H39 9.0739 -7.3564 -0.9263 H 1 UNK 0.0232 126 H40 8.3303 -5.8045 -0.6229 H 1 UNK 0.0232 127 H41 8.1944 -7.0845 0.5588 H 1 UNK 0.0232 128 H42 11.0752 -8.0731 0.4017 H 1 UNK 0.0232 129 H43 10.2020 -7.7892 1.8883 H 1 UNK 0.0232 130 H44 11.7450 -7.0146 1.6199 H 1 UNK 0.0232 131 H45 -2.1984 9.8311 0.9657 H 1 UNK 0.0595 132 H46 -2.4859 10.4407 -1.2938 H 1 UNK 0.0292 133 H47 -0.7587 10.4844 -1.4018 H 1 UNK 0.0292 134 H48 11.9271 -0.5737 0.7561 H 1 UNK 0.0558 135 H49 12.3300 -1.0790 -0.8723 H 1 UNK 0.0558 136 H50 -2.4987 12.7136 -1.6376 H 1 UNK 0.0359 137 H51 -0.8046 12.8300 -1.5230 H 1 UNK 0.0359 138 H52 1.9989 8.8281 1.4164 H 1 UNK 0.0598 139 H53 2.3068 4.6419 0.7682 H 1 UNK 0.0598 140 H54 3.8691 4.9227 -1.7893 H 1 UNK 0.0337 141 H55 2.1669 5.2982 -1.7184 H 1 UNK 0.0337 142 H56 2.3314 8.9709 -1.5888 H 1 UNK 0.0351 143 H57 3.6165 9.0192 -0.4032 H 1 UNK 0.0351 144 H58 7.6312 -0.2513 -0.5627 H 1 UNK 0.0598 145 H59 6.3165 3.4302 1.8098 H 1 UNK 0.0618 146 H60 7.6364 1.7458 -1.9650 H 1 UNK 0.0336 147 H61 9.1246 0.8575 -2.2159 H 1 UNK 0.0336 148 H62 4.1767 2.4498 -2.6896 H 1 UNK 0.0810 149 H63 6.2392 1.2838 3.0574 H 1 UNK 0.0580 150 H64 4.9220 2.3479 3.5035 H 1 UNK 0.0580 151 H65 0.4984 4.0651 0.3356 H 1 UNK 0.0624 152 H66 0.7617 -0.6772 -0.9540 H 1 UNK 0.0638 153 H67 3.9591 11.4339 0.9471 H 1 UNK 0.0848 154 H68 -1.1611 2.4532 1.1335 H 1 UNK 0.0618 155 H69 -1.0371 0.1319 0.4897 H 1 UNK 0.0618 156 H70 1.0469 13.5903 -1.1634 H 1 UNK 0.1027 157 H71 7.6704 3.8743 -0.7430 H 1 UNK 0.0621 158 H72 11.2442 1.7524 -1.4061 H 1 UNK 0.0621 159 H73 8.9542 5.8234 -0.0655 H 1 UNK 0.0654 160 H74 12.5274 3.7015 -0.7271 H 1 UNK 0.0654 @BOND 1 35 1 2 2 37 2 2 3 41 3 2 4 48 4 2 5 49 5 2 6 57 6 2 7 59 7 2 8 61 8 2 9 64 9 2 10 65 10 2 11 72 11 2 12 73 12 1 13 85 13 1 14 14 31 1 15 14 34 1 16 35 14 am 17 15 36 1 18 41 15 am 19 37 16 am 20 16 44 1 21 17 40 1 22 49 17 am 23 43 18 1 24 18 56 2 25 48 19 am 26 50 20 1 27 20 59 am 28 54 21 1 29 21 57 am 30 22 52 1 31 65 22 am 32 55 23 1 33 23 61 am 34 24 64 am 35 67 24 1 36 63 25 1 37 25 72 am 38 56 26 1 39 56 27 1 40 28 70 1 41 71 28 1 42 68 29 1 43 29 80 1 44 77 30 1 45 30 80 1 46 31 32 1 47 31 37 1 48 33 32 1 49 34 33 1 50 36 35 1 51 36 38 1 52 38 39 1 53 39 43 1 54 40 41 1 55 40 42 1 56 42 45 1 57 44 48 1 58 45 46 1 59 45 47 1 60 52 49 1 61 50 51 1 62 57 50 1 63 51 53 1 64 53 59 1 65 54 60 1 66 61 54 1 67 55 58 1 68 64 55 1 69 58 62 1 70 60 68 1 71 62 66 1 72 62 71 1 73 63 65 1 74 69 63 1 75 66 70 1 76 66 74 1 77 72 67 1 78 67 73 1 79 68 77 1 80 75 69 1 81 70 76 1 82 74 78 1 83 81 75 1 84 75 82 1 85 76 79 1 86 78 79 1 87 83 81 1 88 82 84 1 89 83 85 1 90 84 85 1 91 12 86 1 92 13 87 1 93 15 88 1 94 16 89 1 95 17 90 1 96 19 91 1 97 19 92 1 98 20 93 1 99 21 94 1 100 22 95 1 101 23 96 1 102 24 97 1 103 25 98 1 104 26 99 1 105 26 100 1 106 27 101 1 107 27 102 1 108 28 103 1 109 29 104 1 110 31 105 1 111 32 106 1 112 32 107 1 113 33 108 1 114 33 109 1 115 34 110 1 116 34 111 1 117 36 112 1 118 38 113 1 119 38 114 1 120 39 115 1 121 39 116 1 122 40 117 1 123 42 118 1 124 42 119 1 125 43 120 1 126 43 121 1 127 44 122 1 128 44 123 1 129 45 124 1 130 46 125 1 131 46 126 1 132 46 127 1 133 47 128 1 134 47 129 1 135 47 130 1 136 50 131 1 137 51 132 1 138 51 133 1 139 52 134 1 140 52 135 1 141 53 136 1 142 53 137 1 143 54 138 1 144 55 139 1 145 58 140 1 146 58 141 1 147 60 142 1 148 60 143 1 149 63 144 1 150 67 145 1 151 69 146 1 152 69 147 1 153 71 148 1 154 73 149 1 155 73 150 1 156 74 151 1 157 76 152 1 158 77 153 1 159 78 154 1 160 79 155 1 161 80 156 1 162 81 157 1 163 82 158 1 164 83 159 1 165 84 160 1 @MOLECULE FDBD00510 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1684 -2.3843 -0.6748 O.2 1 UNK -0.2919 2 O1 4.2527 0.3795 0.9469 O.3 1 UNK -0.4920 3 N -4.5821 -0.0368 0.1550 N.4 1 UNK 0.2355 4 C -5.8826 -0.6833 -0.0701 C.3 1 UNK -0.0319 5 C1 -4.4714 1.2140 -0.6088 C.3 1 UNK -0.0319 6 C2 -7.0344 0.2378 0.3356 C.3 1 UNK -0.0123 7 C3 -5.5770 2.1969 -0.2210 C.3 1 UNK -0.0123 8 C4 -6.9580 1.5746 -0.3930 C.3 1 UNK -0.0434 9 C5 -3.4912 -0.9469 -0.1930 C.3 1 UNK -0.0247 10 C6 -2.1336 -0.3378 0.1571 C.3 1 UNK 0.0506 11 C7 -0.9834 -1.2776 -0.1735 C.2 1 UNK 0.1682 12 C8 0.4114 -0.8364 0.1238 C.ar 1 UNK 0.0178 13 C9 0.6035 0.4049 0.6859 C.ar 1 UNK -0.0478 14 C10 1.4505 -1.6876 -0.1749 C.ar 1 UNK -0.0478 15 C11 6.4166 0.8954 0.0485 C.3 1 UNK -0.0189 16 C12 2.9815 -0.0223 0.6735 C.ar 1 UNK 0.1205 17 C13 1.9065 0.8176 0.9645 C.ar 1 UNK -0.0193 18 C14 2.7534 -1.2749 0.1037 C.ar 1 UNK -0.0193 19 C15 5.2884 -0.1247 0.1051 C.3 1 UNK 0.0896 20 C16 7.5563 0.4259 -0.8512 C.3 1 UNK -0.0528 21 C17 8.6614 1.4662 -0.9391 C.3 1 UNK -0.0652 22 H -4.5127 0.1930 1.1464 H 1 UNK 0.2033 23 H1 -5.9318 -1.5806 0.5108 H 1 UNK 0.0814 24 H2 -5.9758 -0.9041 -1.1129 H 1 UNK 0.0814 25 H3 -4.5503 0.9938 -1.6529 H 1 UNK 0.0814 26 H4 -3.5255 1.6633 -0.3891 H 1 UNK 0.0814 27 H5 -6.9861 0.4124 1.3901 H 1 UNK 0.0317 28 H6 -7.9559 -0.2380 0.0723 H 1 UNK 0.0317 29 H7 -5.5059 3.0645 -0.8432 H 1 UNK 0.0317 30 H8 -5.4504 2.4578 0.8090 H 1 UNK 0.0317 31 H9 -7.6957 2.2375 0.0087 H 1 UNK 0.0269 32 H10 -7.1375 1.4120 -1.4352 H 1 UNK 0.0269 33 H11 -3.5242 -1.1464 -1.2437 H 1 UNK 0.0819 34 H12 -3.6120 -1.8515 0.3655 H 1 UNK 0.0819 35 H13 -2.1122 -0.1212 1.2047 H 1 UNK 0.0398 36 H14 -2.0109 0.5515 -0.4252 H 1 UNK 0.0398 37 H15 -0.1996 1.0176 0.8969 H 1 UNK 0.0626 38 H16 1.2696 -2.6121 -0.5963 H 1 UNK 0.0626 39 H17 6.7957 1.0485 1.0373 H 1 UNK 0.0298 40 H18 6.0244 1.8049 -0.3565 H 1 UNK 0.0298 41 H19 2.0752 1.7444 1.3859 H 1 UNK 0.0654 42 H20 3.5487 -1.8963 -0.1117 H 1 UNK 0.0654 43 H21 4.9031 -0.2894 -0.8794 H 1 UNK 0.0696 44 H22 5.6555 -1.0506 0.4961 H 1 UNK 0.0696 45 H23 7.1717 0.2434 -1.8329 H 1 UNK 0.0264 46 H24 7.9690 -0.4677 -0.4316 H 1 UNK 0.0264 47 H25 8.2685 2.3694 -1.3571 H 1 UNK 0.0230 48 H26 9.4492 1.0979 -1.5624 H 1 UNK 0.0230 49 H27 9.0442 1.6635 0.0404 H 1 UNK 0.0230 @BOND 1 1 11 2 2 2 16 1 3 2 19 1 4 3 4 1 5 3 5 1 6 3 9 1 7 4 6 1 8 5 7 1 9 6 8 1 10 7 8 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 12 14 ar 16 13 17 ar 17 14 18 ar 18 15 19 1 19 15 20 1 20 16 17 ar 21 16 18 ar 22 20 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 13 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 21 49 1 @MOLECULE FDBD00511 140 141 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.3097 7.4372 0.2622 O.3 1 UNK -0.3428 2 O1 1.8602 6.0545 -0.9968 O.3 1 UNK -0.3411 3 O2 0.2695 8.2883 -1.6353 O.3 1 UNK -0.3812 4 O3 3.1693 11.0245 1.1121 O.3 1 UNK -0.3835 5 O4 5.0049 5.8280 -1.2388 O.3 1 UNK -0.3910 6 O5 4.1265 1.8220 -1.8454 O.3 1 UNK -0.3906 7 O6 11.9542 -7.7712 -0.3307 O.3 1 UNK -0.4612 8 O7 5.8742 -4.8656 1.6952 O.3 1 UNK -0.3892 9 O8 5.1641 -3.3792 -0.6648 O.3 1 UNK -0.3888 10 O9 10.2625 -3.4348 -0.9945 O.3 1 UNK -0.3917 11 O10 5.8578 3.4557 1.6351 O.co2 1 UNK -0.5494 12 O11 13.9679 -3.0312 0.8182 O.3 1 UNK -0.3916 13 O12 8.3295 -10.0299 -0.7010 O.3 1 UNK -0.3908 14 O13 7.4000 4.3967 0.3404 O.co2 1 UNK -0.5494 15 O14 4.1707 -0.4766 0.0743 O.2 1 UNK -0.2972 16 O15 15.4412 -5.1818 -0.4589 O.3 1 UNK -0.3912 17 O16 12.4557 -7.8872 -2.5348 O.2 1 UNK -0.2507 18 N 1.4721 10.9081 -1.2467 N.4 1 UNK 0.2246 19 C 1.7068 9.7638 -0.3542 C.3 1 UNK 0.0359 20 C1 1.6066 8.4519 -1.1552 C.3 1 UNK 0.1506 21 C2 3.1119 9.8716 0.2675 C.3 1 UNK 0.1258 22 C3 1.9770 7.2668 -0.2406 C.3 1 UNK 0.1913 23 C4 3.3977 8.6010 1.0939 C.3 1 UNK 0.0902 24 C5 2.0119 4.9039 -0.1554 C.3 1 UNK 0.0826 25 C6 3.4771 4.7013 0.2856 C.3 1 UNK 0.0039 26 C7 4.3960 4.5679 -0.9461 C.3 1 UNK 0.0681 27 C8 5.4814 3.4958 -0.7151 C.3 1 UNK 0.0509 28 C9 4.8172 8.6806 1.6857 C.3 1 UNK -0.0359 29 C10 4.8478 2.0907 -0.6396 C.3 1 UNK 0.0721 30 C11 5.9455 1.0220 -0.4569 C.3 1 UNK 0.0326 31 C12 1.5531 3.6850 -0.9024 C.2 1 UNK -0.0555 32 C13 6.5837 -3.6882 1.3041 C.3 1 UNK 0.0815 33 C14 5.6405 -2.7474 0.5271 C.3 1 UNK 0.0877 34 C15 7.8078 -4.0812 0.4541 C.3 1 UNK -0.0221 35 C16 9.0808 -3.5329 1.1257 C.3 1 UNK -0.0244 36 C17 10.3335 -3.9573 0.3356 C.3 1 UNK 0.0577 37 C18 6.3537 -1.4253 0.1779 C.3 1 UNK 0.0344 38 C19 9.8396 -8.5525 0.5543 C.3 1 UNK 0.0196 39 C20 11.5823 -3.4006 1.0479 C.3 1 UNK -0.0006 40 C21 6.2978 3.8112 0.5084 C.2 1 UNK 0.0497 41 C22 5.3730 -0.3094 -0.0565 C.2 1 UNK 0.1383 42 C23 12.8578 -3.7293 0.2481 C.3 1 UNK 0.0599 43 C24 8.3843 -8.9054 0.1833 C.3 1 UNK 0.0671 44 C25 10.6202 -8.1390 -0.7090 C.3 1 UNK 0.1052 45 C26 13.1271 -5.2451 0.2863 C.3 1 UNK -0.0001 46 C27 7.5207 -9.1320 1.4408 C.3 1 UNK 0.0010 47 C28 14.1305 -5.6239 -0.8210 C.3 1 UNK 0.0676 48 C29 10.5379 -9.7525 1.2242 C.3 1 UNK -0.0567 49 C30 1.5750 2.4817 -0.3249 C.2 1 UNK -0.0633 50 C31 14.1496 -7.1498 -1.0413 C.3 1 UNK 0.0710 51 C32 9.9219 -6.9360 -1.3766 C.3 1 UNK -0.0274 52 C33 7.7119 -10.5494 2.0147 C.3 1 UNK -0.0566 53 C34 12.7713 -7.6374 -1.3812 C.2 1 UNK 0.3098 54 C35 6.0822 -8.9045 1.0852 C.2 1 UNK -0.0787 55 C36 1.1660 1.2668 -1.0409 C.2 1 UNK -0.0620 56 C37 5.4172 -7.8737 1.6098 C.2 1 UNK -0.0656 57 C38 1.3678 0.0637 -0.5004 C.2 1 UNK -0.0618 58 C39 4.0256 -7.5813 1.2435 C.2 1 UNK -0.0660 59 C40 0.9926 -1.1807 -1.1875 C.2 1 UNK -0.0618 60 C41 3.3866 -6.5317 1.7642 C.2 1 UNK -0.0837 61 C42 1.9844 -6.1938 1.3515 C.3 1 UNK -0.0310 62 C43 1.3280 -2.3863 -0.7210 C.2 1 UNK -0.0621 63 C44 2.0305 -5.0510 0.3198 C.3 1 UNK -0.0310 64 C45 2.1074 -2.5747 0.5133 C.2 1 UNK -0.0657 65 C46 2.4383 -3.7740 0.9979 C.2 1 UNK -0.0837 66 H 0.0388 9.0347 -2.2102 H 1 UNK 0.2103 67 H1 2.9888 11.8196 0.5866 H 1 UNK 0.2102 68 H2 4.3152 6.4948 -1.3823 H 1 UNK 0.2098 69 H3 3.4349 2.4917 -1.9645 H 1 UNK 0.2098 70 H4 5.1042 -4.6165 2.2300 H 1 UNK 0.2099 71 H5 4.7176 -4.2090 -0.4346 H 1 UNK 0.2099 72 H6 9.4757 -3.7875 -1.4388 H 1 UNK 0.2098 73 H7 13.7969 -2.0767 0.7934 H 1 UNK 0.2098 74 H8 8.8814 -9.8562 -1.4795 H 1 UNK 0.2098 75 H9 15.4317 -4.2219 -0.3197 H 1 UNK 0.2098 76 H10 0.5411 10.8341 -1.6568 H 1 UNK 0.1999 77 H11 2.1716 10.9093 -1.9891 H 1 UNK 0.1999 78 H12 1.5407 11.7749 -0.7134 H 1 UNK 0.1999 79 H13 0.9697 9.7673 0.4214 H 1 UNK 0.0904 80 H14 2.2798 8.4853 -1.9862 H 1 UNK 0.0702 81 H15 3.8462 9.9654 -0.5051 H 1 UNK 0.0677 82 H16 1.3150 7.2214 0.5988 H 1 UNK 0.0939 83 H17 2.6737 8.5330 1.8788 H 1 UNK 0.0622 84 H18 1.4205 5.0583 0.7228 H 1 UNK 0.0642 85 H19 3.5477 3.8118 0.8761 H 1 UNK 0.0318 86 H20 3.7871 5.5494 0.8596 H 1 UNK 0.0318 87 H21 3.7982 4.2620 -1.7791 H 1 UNK 0.0601 88 H22 6.1507 3.5029 -1.5499 H 1 UNK 0.0411 89 H23 5.5313 8.7482 0.8918 H 1 UNK 0.0255 90 H24 5.0113 7.8030 2.2663 H 1 UNK 0.0255 91 H25 4.8952 9.5459 2.3102 H 1 UNK 0.0255 92 H26 4.1803 2.0583 0.1960 H 1 UNK 0.0605 93 H27 6.6235 1.3494 0.3034 H 1 UNK 0.0367 94 H28 6.4463 0.8984 -1.3944 H 1 UNK 0.0367 95 H29 1.2169 3.7785 -1.8736 H 1 UNK 0.0598 96 H30 6.9320 -3.1679 2.1718 H 1 UNK 0.0619 97 H31 4.8027 -2.5276 1.1554 H 1 UNK 0.0623 98 H32 7.7120 -3.6650 -0.5270 H 1 UNK 0.0292 99 H33 7.8688 -5.1468 0.3788 H 1 UNK 0.0292 100 H34 9.1463 -3.9168 2.1223 H 1 UNK 0.0291 101 H35 9.0292 -2.4643 1.1445 H 1 UNK 0.0291 102 H36 10.3896 -5.0247 0.2874 H 1 UNK 0.0594 103 H37 6.9346 -1.5685 -0.7092 H 1 UNK 0.0368 104 H38 6.9766 -1.1539 1.0045 H 1 UNK 0.0368 105 H39 9.8219 -7.7359 1.2455 H 1 UNK 0.0359 106 H40 11.6557 -3.8384 2.0215 H 1 UNK 0.0315 107 H41 11.4890 -2.3375 1.1248 H 1 UNK 0.0315 108 H42 12.7246 -3.4242 -0.7688 H 1 UNK 0.0595 109 H43 7.9731 -8.0669 -0.3389 H 1 UNK 0.0603 110 H44 10.6511 -8.9551 -1.4004 H 1 UNK 0.0734 111 H45 12.2096 -5.7732 0.1304 H 1 UNK 0.0315 112 H46 13.5361 -5.5079 1.2395 H 1 UNK 0.0315 113 H47 7.8273 -8.4408 2.1978 H 1 UNK 0.0365 114 H48 13.8256 -5.1474 -1.7292 H 1 UNK 0.0599 115 H49 10.5623 -10.5770 0.5426 H 1 UNK 0.0234 116 H50 9.9983 -10.0333 2.1045 H 1 UNK 0.0234 117 H51 11.5378 -9.4802 1.4905 H 1 UNK 0.0234 118 H52 1.8891 2.4029 0.6550 H 1 UNK 0.0615 119 H53 14.4857 -7.6325 -0.1475 H 1 UNK 0.0403 120 H54 14.8123 -7.3794 -1.8494 H 1 UNK 0.0403 121 H55 9.8882 -6.1167 -0.6892 H 1 UNK 0.0265 122 H56 8.9254 -7.2106 -1.6533 H 1 UNK 0.0265 123 H57 10.4677 -6.6465 -2.2502 H 1 UNK 0.0265 124 H58 7.4149 -11.2729 1.2845 H 1 UNK 0.0236 125 H59 7.1118 -10.6624 2.8933 H 1 UNK 0.0236 126 H60 8.7417 -10.6970 2.2648 H 1 UNK 0.0236 127 H61 5.6053 -9.5467 0.4332 H 1 UNK 0.0576 128 H62 0.7196 1.3439 -1.9681 H 1 UNK 0.0617 129 H63 5.8944 -7.2645 2.2925 H 1 UNK 0.0614 130 H64 1.8029 0.0046 0.4335 H 1 UNK 0.0618 131 H65 3.5353 -8.1955 0.5746 H 1 UNK 0.0614 132 H66 0.4497 -1.1203 -2.0631 H 1 UNK 0.0618 133 H67 3.8654 -5.9422 2.4630 H 1 UNK 0.0572 134 H68 1.4230 -5.8826 2.2076 H 1 UNK 0.0310 135 H69 1.5160 -7.0536 0.9199 H 1 UNK 0.0310 136 H70 1.0280 -3.2212 -1.2483 H 1 UNK 0.0617 137 H71 1.0621 -4.9278 -0.1182 H 1 UNK 0.0310 138 H72 2.7416 -5.2903 -0.4431 H 1 UNK 0.0310 139 H73 2.4140 -1.7363 1.0310 H 1 UNK 0.0614 140 H74 2.9925 -3.8254 1.8670 H 1 UNK 0.0572 @BOND 1 22 1 1 2 1 23 1 3 2 22 1 4 24 2 1 5 26 5 1 6 29 6 1 7 7 44 1 8 53 7 1 9 32 8 1 10 33 9 1 11 36 10 1 12 40 11 ar 13 42 12 1 14 43 13 1 15 40 14 ar 16 41 15 2 17 47 16 1 18 53 17 2 19 19 18 1 20 20 19 1 21 19 21 1 22 20 3 1 23 22 20 1 24 21 4 1 25 23 21 1 26 23 28 1 27 25 24 1 28 24 31 1 29 26 25 1 30 27 26 1 31 29 27 1 32 27 40 1 33 30 29 1 34 41 30 1 35 31 49 2 36 32 33 1 37 34 32 1 38 33 37 1 39 35 34 1 40 36 35 1 41 39 36 1 42 37 41 1 43 38 43 1 44 44 38 1 45 38 48 1 46 42 39 1 47 45 42 1 48 43 46 1 49 44 51 1 50 47 45 1 51 46 52 1 52 46 54 1 53 50 47 1 54 49 55 1 55 50 53 1 56 54 56 2 57 55 57 2 58 56 58 1 59 57 59 1 60 58 60 2 61 59 62 2 62 60 61 1 63 61 63 1 64 62 64 1 65 63 65 1 66 64 65 2 67 3 66 1 68 4 67 1 69 5 68 1 70 6 69 1 71 8 70 1 72 9 71 1 73 10 72 1 74 12 73 1 75 13 74 1 76 16 75 1 77 18 76 1 78 18 77 1 79 18 78 1 80 19 79 1 81 20 80 1 82 21 81 1 83 22 82 1 84 23 83 1 85 24 84 1 86 25 85 1 87 25 86 1 88 26 87 1 89 27 88 1 90 28 89 1 91 28 90 1 92 28 91 1 93 29 92 1 94 30 93 1 95 30 94 1 96 31 95 1 97 32 96 1 98 33 97 1 99 34 98 1 100 34 99 1 101 35 100 1 102 35 101 1 103 36 102 1 104 37 103 1 105 37 104 1 106 38 105 1 107 39 106 1 108 39 107 1 109 42 108 1 110 43 109 1 111 44 110 1 112 45 111 1 113 45 112 1 114 46 113 1 115 47 114 1 116 48 115 1 117 48 116 1 118 48 117 1 119 49 118 1 120 50 119 1 121 50 120 1 122 51 121 1 123 51 122 1 124 51 123 1 125 52 124 1 126 52 125 1 127 52 126 1 128 54 127 1 129 55 128 1 130 56 129 1 131 57 130 1 132 58 131 1 133 59 132 1 134 60 133 1 135 61 134 1 136 61 135 1 137 62 136 1 138 63 137 1 139 63 138 1 140 64 139 1 141 65 140 1 @MOLECULE FDBD00512 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0187 0.5523 -1.0571 O.3 1 UNK -0.4525 2 O1 0.4712 2.6897 -0.3152 O.2 1 UNK -0.2508 3 N 0.7184 -3.5935 -1.0925 N.4 1 UNK 0.2312 4 C 0.2922 0.0398 0.2559 C.3 1 UNK 0.1496 5 C1 0.0829 -1.5282 0.1914 C.3 1 UNK 0.0407 6 C2 -0.7076 0.7172 1.2474 C.3 1 UNK 0.0172 7 C3 1.0082 -2.1776 -0.8750 C.3 1 UNK -0.0257 8 C4 1.7387 0.3765 0.6554 C.ar 1 UNK -0.0035 9 C5 0.2943 -2.2151 1.5553 C.3 1 UNK -0.0535 10 C6 -2.1774 0.4667 0.9689 C.ar 1 UNK -0.0432 11 C7 2.6884 0.4429 -0.3329 C.ar 1 UNK -0.0548 12 C8 2.0136 0.5945 1.9820 C.ar 1 UNK -0.0548 13 C9 0.1493 1.9032 -1.1952 C.2 1 UNK 0.3077 14 C10 1.5683 -4.1329 -2.1539 C.3 1 UNK -0.0433 15 C11 -0.6937 -3.7824 -1.4238 C.3 1 UNK -0.0433 16 C12 -2.8623 1.3365 0.1410 C.ar 1 UNK -0.0584 17 C13 -2.7951 -0.6252 1.5498 C.ar 1 UNK -0.0584 18 C14 4.0004 0.7478 0.0298 C.ar 1 UNK -0.0614 19 C15 3.3255 0.8996 2.3446 C.ar 1 UNK -0.0614 20 C16 -0.1700 2.2773 -2.6236 C.3 1 UNK 0.0421 21 C17 4.3189 0.9762 1.3685 C.ar 1 UNK -0.0617 22 C18 -4.2140 1.1061 -0.1153 C.ar 1 UNK -0.0615 23 C19 -4.1467 -0.8555 1.2933 C.ar 1 UNK -0.0615 24 C20 -4.8561 0.0102 0.4607 C.ar 1 UNK -0.0617 25 C21 -0.0663 3.7740 -2.8595 C.3 1 UNK -0.0552 26 H 0.9183 -4.0993 -0.2296 H 1 UNK 0.2028 27 H1 -0.9382 -1.6781 -0.0911 H 1 UNK 0.0392 28 H2 -0.5412 1.7736 1.2123 H 1 UNK 0.0355 29 H3 -0.5123 0.2802 2.2044 H 1 UNK 0.0355 30 H4 0.8803 -1.6567 -1.8009 H 1 UNK 0.0818 31 H5 2.0131 -2.1071 -0.5142 H 1 UNK 0.0818 32 H6 1.3092 -2.0834 1.8675 H 1 UNK 0.0236 33 H7 0.0816 -3.2599 1.4652 H 1 UNK 0.0236 34 H8 -0.3612 -1.7788 2.2798 H 1 UNK 0.0236 35 H9 2.4383 0.2716 -1.3194 H 1 UNK 0.0622 36 H10 1.2685 0.5342 2.6935 H 1 UNK 0.0622 37 H11 1.3711 -3.6126 -3.0678 H 1 UNK 0.0777 38 H12 1.3589 -5.1741 -2.2840 H 1 UNK 0.0777 39 H13 2.5966 -4.0066 -1.8863 H 1 UNK 0.0777 40 H14 -0.9212 -3.2575 -2.3280 H 1 UNK 0.0777 41 H15 -1.3005 -3.4026 -0.6286 H 1 UNK 0.0777 42 H16 -0.8923 -4.8253 -1.5572 H 1 UNK 0.0777 43 H17 -2.3802 2.1452 -0.2816 H 1 UNK 0.0620 44 H18 -2.2636 -1.2611 2.1647 H 1 UNK 0.0620 45 H19 4.7355 0.8044 -0.6924 H 1 UNK 0.0618 46 H20 3.5611 1.0686 3.3350 H 1 UNK 0.0618 47 H21 -1.1672 1.9610 -2.8484 H 1 UNK 0.0375 48 H22 0.5432 1.7938 -3.2579 H 1 UNK 0.0375 49 H23 5.2895 1.2019 1.6367 H 1 UNK 0.0618 50 H24 -4.7389 1.7466 -0.7312 H 1 UNK 0.0618 51 H25 -4.6219 -1.6664 1.7195 H 1 UNK 0.0618 52 H26 -5.8561 -0.1603 0.2710 H 1 UNK 0.0618 53 H27 -0.7710 4.2831 -2.2356 H 1 UNK 0.0235 54 H28 -0.2784 3.9888 -3.8860 H 1 UNK 0.0235 55 H29 0.9235 4.1046 -2.6230 H 1 UNK 0.0235 @BOND 1 1 4 1 2 1 13 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 6 10 1 13 8 11 ar 14 8 12 ar 15 10 16 ar 16 10 17 ar 17 11 18 ar 18 12 19 ar 19 13 20 1 20 16 22 ar 21 17 23 ar 22 18 21 ar 23 19 21 ar 24 20 25 1 25 22 24 ar 26 23 24 ar 27 3 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 11 35 1 37 12 36 1 38 14 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 22 50 1 52 23 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 @MOLECULE FDBD00513 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.5311 -3.4877 0.0176 Cl 1 UNK -0.1036 2 Cl1 -2.2541 -2.8230 0.4328 Cl 1 UNK -0.1036 3 Cl2 -2.3723 -0.1497 -2.4626 Cl 1 UNK -0.0832 4 Cl3 5.1888 1.3987 0.0393 Cl 1 UNK -0.0835 5 C -0.3570 -0.8791 -0.2460 C.3 1 UNK 0.0405 6 C1 1.0213 -0.3139 -0.1756 C.ar 1 UNK -0.0373 7 C2 -1.4188 0.1927 0.0691 C.ar 1 UNK -0.0191 8 C3 -0.5794 -2.1942 0.5785 C.3 1 UNK 0.1186 9 C4 1.5362 0.4058 -1.2539 C.ar 1 UNK -0.0565 10 C5 1.7955 -0.5042 0.9690 C.ar 1 UNK -0.0565 11 C6 -2.3362 0.5501 -0.8851 C.ar 1 UNK 0.0448 12 C7 -1.3818 0.7451 1.3259 C.ar 1 UNK -0.0565 13 C8 2.8251 0.9348 -1.1878 C.ar 1 UNK -0.0431 14 C9 3.0843 0.0250 1.0352 C.ar 1 UNK -0.0431 15 C10 -3.2805 1.5251 -0.5635 C.ar 1 UNK -0.0431 16 C11 -2.3263 1.7200 1.6476 C.ar 1 UNK -0.0614 17 C12 3.5993 0.7444 -0.0432 C.ar 1 UNK 0.0410 18 C13 -3.2754 2.1101 0.7028 C.ar 1 UNK -0.0604 19 H -0.4793 -1.1875 -1.2633 H 1 UNK 0.0424 20 H1 -0.3879 -1.9363 1.5991 H 1 UNK 0.0643 21 H2 0.9634 0.5469 -2.1007 H 1 UNK 0.0621 22 H3 1.4147 -1.0366 1.7669 H 1 UNK 0.0621 23 H4 -0.6735 0.4467 2.0146 H 1 UNK 0.0621 24 H5 3.2060 1.4671 -1.9857 H 1 UNK 0.0632 25 H6 3.6569 -0.1157 1.8821 H 1 UNK 0.0632 26 H7 -3.9829 1.8136 -1.2624 H 1 UNK 0.0632 27 H8 -2.3228 2.1526 2.5846 H 1 UNK 0.0618 28 H9 -3.9739 2.8316 0.9407 H 1 UNK 0.0618 @BOND 1 1 8 1 2 2 8 1 3 3 11 1 4 4 17 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 ar 9 6 10 ar 10 7 11 ar 11 7 12 ar 12 9 13 ar 13 10 14 ar 14 11 15 ar 15 12 16 ar 16 13 17 ar 17 14 17 ar 18 15 18 ar 19 16 18 ar 20 5 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 18 28 1 @MOLECULE FDBD00514 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7216 -0.8718 0.9826 O.3 1 UNK -0.3069 2 O1 4.0480 1.8242 0.1922 O.3 1 UNK -0.3921 3 O2 -1.5970 -2.7199 0.3146 O.2 1 UNK -0.1526 4 O3 -3.9402 1.2301 0.0779 O.2 1 UNK -0.2140 5 N -0.4100 -0.7407 -0.0262 N.ar 1 UNK -0.0455 6 N1 -2.7532 -0.7429 0.1938 N.ar 1 UNK -0.0486 7 C 0.8947 -1.3907 -0.0732 C.3 1 UNK 0.2886 8 C1 2.8840 -0.2528 0.3891 C.3 1 UNK 0.1070 9 C2 1.5881 -1.0646 -1.3409 C.2 1 UNK 0.0113 10 C3 2.7219 -0.4182 -1.0798 C.2 1 UNK -0.0484 11 C4 2.9388 1.2032 0.8204 C.3 1 UNK 0.0742 12 C5 -0.4511 0.6297 -0.1814 C.ar 1 UNK 0.1892 13 C6 -1.5740 -1.4959 0.1704 C.ar 1 UNK 0.6668 14 C7 -1.5812 1.3472 -0.1585 C.ar 1 UNK 0.1266 15 C8 -2.8684 0.6311 0.0458 C.ar 1 UNK 0.4229 16 C9 -1.6219 2.8321 -0.3268 C.3 1 UNK -0.0243 17 H 4.0924 2.7552 0.4610 H 1 UNK 0.2095 18 H1 -3.5908 -1.2421 0.3299 H 1 UNK 0.4575 19 H2 0.7420 -2.4458 0.0186 H 1 UNK 0.1463 20 H3 3.8087 -0.6937 0.6979 H 1 UNK 0.0666 21 H4 1.2440 -1.3027 -2.2843 H 1 UNK 0.0662 22 H5 3.3895 -0.0817 -1.7912 H 1 UNK 0.0598 23 H6 2.0364 1.6989 0.5289 H 1 UNK 0.0586 24 H7 3.0422 1.2639 1.8837 H 1 UNK 0.0586 25 H8 0.4402 1.1302 -0.3232 H 1 UNK 0.1379 26 H9 -0.6276 3.2029 -0.4635 H 1 UNK 0.0283 27 H10 -2.0522 3.2782 0.5454 H 1 UNK 0.0283 28 H11 -2.2150 3.0779 -1.1828 H 1 UNK 0.0283 @BOND 1 1 7 1 2 1 8 1 3 2 11 1 4 3 13 2 5 4 15 2 6 5 7 1 7 5 12 ar 8 5 13 ar 9 6 13 ar 10 6 15 ar 11 7 9 1 12 8 10 1 13 8 11 1 14 9 10 2 15 12 14 ar 16 14 15 ar 17 14 16 1 18 2 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE FDBD00515 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2605 2.3727 0.5719 O.2 1 UNK -0.2654 2 O1 3.4107 0.1935 3.2949 O.2 1 UNK -0.2790 3 O2 -3.6822 0.9490 -2.3310 O.2 1 UNK -0.2702 4 O3 -7.7095 2.6625 0.1695 O.co2 1 UNK -0.5479 5 O4 -5.9769 2.3497 1.6014 O.co2 1 UNK -0.5479 6 O5 -8.0624 -2.9867 0.9009 O.co2 1 UNK -0.5498 7 O6 -8.3143 -2.3731 -1.2688 O.co2 1 UNK -0.5498 8 N 4.4908 -0.3413 1.2786 N.am 1 UNK -0.2570 9 N1 5.4162 -2.2312 -0.5260 N.pl3 1 UNK -0.2881 10 N2 1.4958 -0.6785 0.9760 N.pl3 1 UNK -0.3420 11 N3 6.7933 -0.5490 -1.5485 N.2 1 UNK -0.1617 12 N4 6.9827 1.6471 -0.7325 N.am 1 UNK -0.2540 13 N5 -4.5828 0.9145 -0.1945 N.am 1 UNK -0.3034 14 N6 8.4131 0.8342 -2.4139 N.pl3 1 UNK -0.2898 15 C 3.7334 -1.6070 1.1125 C.3 1 UNK 0.0622 16 C1 4.6299 -2.7290 0.5775 C.3 1 UNK 0.0348 17 C2 2.5011 -1.3821 0.2284 C.3 1 UNK 0.0296 18 C3 5.4204 0.0013 0.2847 C.2 1 UNK 0.1900 19 C4 5.8627 -0.9252 -0.6046 C.2 1 UNK 0.2993 20 C5 5.8798 1.4347 0.0790 C.2 1 UNK 0.2839 21 C6 4.2198 0.4359 2.4036 C.2 1 UNK 0.2074 22 C7 0.2555 -0.3199 0.4621 C.ar 1 UNK 0.0272 23 C8 7.3736 0.6926 -1.5325 C.2 1 UNK 0.3518 24 C9 -0.6593 0.3645 1.2623 C.ar 1 UNK -0.0401 25 C10 -0.0741 -0.6430 -0.8543 C.ar 1 UNK -0.0401 26 C11 -5.9332 1.2603 -0.5763 C.3 1 UNK 0.0632 27 C12 -6.7857 0.0314 -0.9156 C.3 1 UNK -0.0241 28 C13 -2.2335 0.4024 -0.5700 C.ar 1 UNK 0.0368 29 C14 -1.9037 0.7256 0.7462 C.ar 1 UNK -0.0479 30 C15 -1.3186 -0.2818 -1.3703 C.ar 1 UNK -0.0479 31 C16 -3.5310 0.7795 -1.1081 C.2 1 UNK 0.2446 32 C17 -7.0106 -0.9630 0.2306 C.3 1 UNK -0.0112 33 C18 -6.5146 2.1224 0.5253 C.2 1 UNK 0.0620 34 C19 -7.8468 -2.1631 -0.1582 C.2 1 UNK 0.0418 35 H 5.6451 -2.8504 -1.2564 H 1 UNK 0.1516 36 H1 1.6979 -0.4359 1.9085 H 1 UNK 0.1461 37 H2 7.0479 -1.1884 -2.2525 H 1 UNK 0.4578 38 H3 7.4644 2.5053 -0.7061 H 1 UNK 0.1760 39 H4 -4.3924 0.7658 0.7599 H 1 UNK 0.1496 40 H5 8.6699 0.0836 -2.9969 H 1 UNK 0.1493 41 H6 8.9032 1.6866 -2.4642 H 1 UNK 0.1493 42 H7 3.3887 -1.9231 2.0749 H 1 UNK 0.0535 43 H8 5.2815 -3.0669 1.3561 H 1 UNK 0.0482 44 H9 4.0215 -3.5433 0.2434 H 1 UNK 0.0482 45 H10 2.7779 -0.8041 -0.6285 H 1 UNK 0.0480 46 H11 2.1128 -2.3274 -0.0885 H 1 UNK 0.0480 47 H12 4.7583 1.3112 2.4977 H 1 UNK 0.1257 48 H13 -0.4154 0.6037 2.2361 H 1 UNK 0.0636 49 H14 0.6028 -1.1492 -1.4464 H 1 UNK 0.0636 50 H15 -5.9269 1.8189 -1.4889 H 1 UNK 0.0560 51 H16 -6.3034 -0.4922 -1.7144 H 1 UNK 0.0290 52 H17 -7.7547 0.4103 -1.1656 H 1 UNK 0.0290 53 H18 -2.5805 1.2320 1.3382 H 1 UNK 0.0626 54 H19 -1.5625 -0.5208 -2.3442 H 1 UNK 0.0626 55 H20 -7.5057 -0.4511 1.0292 H 1 UNK 0.0325 56 H21 -6.0480 -1.3328 0.5162 H 1 UNK 0.0325 @BOND 1 1 20 2 2 2 21 2 3 3 31 2 4 4 33 ar 5 5 33 ar 6 6 34 ar 7 7 34 ar 8 8 15 1 9 8 18 1 10 8 21 am 11 9 16 1 12 9 19 1 13 10 17 1 14 10 22 1 15 11 19 1 16 11 23 2 17 12 20 am 18 12 23 1 19 13 26 1 20 13 31 am 21 14 23 1 22 15 16 1 23 15 17 1 24 18 19 2 25 18 20 1 26 22 24 ar 27 22 25 ar 28 24 29 ar 29 25 30 ar 30 26 27 1 31 26 33 1 32 27 32 1 33 28 29 ar 34 28 30 ar 35 28 31 1 36 32 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 21 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 29 53 1 56 30 54 1 57 32 55 1 58 32 56 1 @MOLECULE FDBD00516 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3179 1.1089 -0.9195 O.3 1 UNK -0.3832 2 O1 -0.2314 -2.1267 0.5916 O.2 1 UNK -0.2065 3 O2 -5.1311 -1.0015 -1.0145 O.3 1 UNK -0.3922 4 O3 4.0999 -0.7497 -0.5735 O.2 1 UNK -0.1526 5 N -0.9107 0.7864 0.6303 N.4 1 UNK -0.1646 6 N1 2.4816 0.8879 -0.2366 N.am 1 UNK -0.0525 7 N2 1.9451 -1.4614 0.0071 N.am 1 UNK -0.0331 8 N3 0.5745 2.3868 0.1800 N.4 1 UNK -0.2495 9 C 0.2665 0.1499 0.3595 C.3 1 UNK 0.4139 10 C1 -2.1751 0.1844 0.9799 C.3 1 UNK 0.1809 11 C2 1.1578 1.1517 0.0876 C.3 1 UNK 0.3717 12 C3 -3.0347 -0.1204 -0.2485 C.3 1 UNK 0.1371 13 C4 0.5827 -1.2416 0.3429 C.2 1 UNK 0.4954 14 C5 -0.6749 2.1316 0.5094 C.3 1 UNK 0.2510 15 C6 2.9331 -0.4545 -0.2905 C.2 1 UNK 0.6675 16 C7 -4.3568 -0.7650 0.1563 C.3 1 UNK 0.0761 17 C8 3.4005 1.9835 -0.5195 C.3 1 UNK 0.1458 18 C9 2.3909 -2.8501 -0.0420 C.3 1 UNK 0.1475 19 H -2.4861 1.5320 -1.1839 H 1 UNK 0.2102 20 H1 -5.9745 -1.4117 -0.7670 H 1 UNK 0.2095 21 H2 0.9935 3.2656 0.0336 H 1 UNK 0.1767 22 H3 -2.7115 0.8566 1.6166 H 1 UNK 0.1059 23 H4 -1.9700 -0.7427 1.4731 H 1 UNK 0.1059 24 H5 -2.5011 -0.7962 -0.8836 H 1 UNK 0.0680 25 H6 -1.3920 2.8586 0.6589 H 1 UNK 0.1600 26 H7 -4.1666 -1.6925 0.6547 H 1 UNK 0.0585 27 H8 -4.8896 -0.1151 0.8186 H 1 UNK 0.0585 28 H9 2.8825 2.9155 -0.4302 H 1 UNK 0.0990 29 H10 3.7819 1.8813 -1.5140 H 1 UNK 0.0990 30 H11 4.2115 1.9579 0.1780 H 1 UNK 0.0990 31 H12 1.5719 -3.4962 0.1960 H 1 UNK 0.0991 32 H13 3.1788 -2.9970 0.6669 H 1 UNK 0.0991 33 H14 2.7489 -3.0752 -1.0249 H 1 UNK 0.0991 @BOND 1 1 12 1 2 2 13 2 3 3 16 1 4 4 15 2 5 5 9 1 6 5 10 1 7 5 14 1 8 6 11 1 9 6 15 am 10 6 17 1 11 7 13 am 12 7 15 am 13 7 18 1 14 8 11 1 15 8 14 1 16 9 11 1 17 9 13 1 18 10 12 1 19 12 16 1 20 1 19 1 21 3 20 1 22 8 21 1 23 10 22 1 24 10 23 1 25 12 24 1 26 14 25 1 27 16 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 18 33 1 @MOLECULE FDBD00517 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3985 -2.3392 -1.0760 O.3 1 UNK -0.5068 2 N 1.6011 0.9758 0.2304 N.4 1 UNK 0.2407 3 C -1.1019 1.3531 -0.8464 C.3 1 UNK 0.0058 4 C1 -0.4929 2.2573 0.2691 C.3 1 UNK 0.0091 5 C2 0.4861 1.4019 1.1033 C.3 1 UNK -0.0131 6 C3 0.0792 0.8568 -1.7268 C.3 1 UNK -0.0027 7 C4 -0.2787 0.2690 1.8213 C.3 1 UNK 0.0161 8 C5 -1.7920 0.1210 -0.2397 C.ar 1 UNK -0.0340 9 C6 1.1908 0.1715 -0.9214 C.3 1 UNK -0.0305 10 C7 -1.3700 -0.3899 1.0084 C.ar 1 UNK -0.0381 11 C8 -2.0466 2.1932 -1.7341 C.3 1 UNK -0.0549 12 C9 -1.5331 2.9724 1.1467 C.3 1 UNK -0.0565 13 C10 2.6983 0.3435 0.9558 C.3 1 UNK -0.0125 14 C11 -2.8089 -0.5640 -0.9298 C.ar 1 UNK -0.0162 15 C12 -1.9922 -1.5301 1.5453 C.ar 1 UNK -0.0547 16 C13 -3.4136 -1.6997 -0.3874 C.ar 1 UNK 0.1172 17 C14 -3.0084 -2.1805 0.8514 C.ar 1 UNK -0.0199 18 C15 3.9026 0.1635 0.0788 C.2 1 UNK -0.0407 19 C16 4.5250 -0.9818 -0.2608 C.2 1 UNK -0.0747 20 C17 5.7326 -1.0911 -1.1480 C.3 1 UNK -0.0439 21 C18 4.0211 -2.3027 0.2597 C.3 1 UNK -0.0439 22 H -4.6722 -2.0153 -1.9116 H 1 UNK 0.2921 23 H1 1.9578 1.8529 -0.1488 H 1 UNK 0.2040 24 H2 0.0284 3.0614 -0.2070 H 1 UNK 0.0361 25 H3 0.9342 1.9610 1.8980 H 1 UNK 0.0857 26 H4 0.4991 1.6982 -2.2373 H 1 UNK 0.0325 27 H5 -0.3152 0.1292 -2.4050 H 1 UNK 0.0325 28 H6 -0.7250 0.6787 2.7032 H 1 UNK 0.0368 29 H7 0.4433 -0.4949 2.0215 H 1 UNK 0.0368 30 H8 0.8333 -0.7751 -0.5734 H 1 UNK 0.0815 31 H9 2.0393 0.0498 -1.5618 H 1 UNK 0.0815 32 H10 -1.5133 3.0336 -2.1269 H 1 UNK 0.0238 33 H11 -2.8736 2.5374 -1.1489 H 1 UNK 0.0238 34 H12 -2.4072 1.5905 -2.5413 H 1 UNK 0.0238 35 H13 -2.1156 2.2456 1.6733 H 1 UNK 0.0235 36 H14 -2.1753 3.5640 0.5283 H 1 UNK 0.0235 37 H15 -1.0324 3.6053 1.8493 H 1 UNK 0.0235 38 H16 2.3770 -0.6148 1.3069 H 1 UNK 0.0861 39 H17 2.9696 0.9765 1.7747 H 1 UNK 0.0861 40 H18 -3.1135 -0.2207 -1.8541 H 1 UNK 0.0657 41 H19 -1.6920 -1.8893 2.4650 H 1 UNK 0.0622 42 H20 -3.4590 -3.0164 1.2554 H 1 UNK 0.0654 43 H21 4.3057 1.0282 -0.3147 H 1 UNK 0.0624 44 H22 6.0256 -0.1148 -1.4735 H 1 UNK 0.0274 45 H23 5.4964 -1.6949 -1.9992 H 1 UNK 0.0274 46 H24 6.5359 -1.5414 -0.6031 H 1 UNK 0.0274 47 H25 3.1645 -2.1385 0.8795 H 1 UNK 0.0274 48 H26 4.7902 -2.7771 0.8327 H 1 UNK 0.0274 49 H27 3.7507 -2.9307 -0.5634 H 1 UNK 0.0274 @BOND 1 1 16 1 2 2 5 1 3 2 9 1 4 2 13 1 5 3 4 1 6 3 6 1 7 3 8 1 8 3 11 1 9 4 5 1 10 4 12 1 11 5 7 1 12 6 9 1 13 7 10 1 14 8 10 ar 15 8 14 ar 16 10 15 ar 17 13 18 1 18 14 16 ar 19 15 17 ar 20 16 17 ar 21 18 19 2 22 19 20 1 23 19 21 1 24 1 22 1 25 2 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 9 30 1 33 9 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 21 49 1 @MOLECULE FDBD00518 8 6 0 0 0 SMALL USER_CHARGES @ATOM 1 Mg -0.2883 -1.0100 -0.2572 Mg 1 UNK 0.0000 2 O 2.8873 1.2866 -0.7502 O.3 1 UNK 0.0000 3 O1 2.0594 -0.9565 -0.8217 O.3 1 UNK 0.0000 4 O2 3.3631 -0.1766 1.0373 O.2 1 UNK 0.0000 5 S 2.3710 0.2097 0.0529 S.O2 1 UNK 0.0000 6 O3 1.1650 0.6468 0.7289 O.2 1 UNK 0.0000 7 H 3.6941 0.9945 -1.2026 H 1 UNK 0.0000 8 H1 2.8673 -1.2473 -1.2729 H 1 UNK 0.0000 @BOND 1 2 5 1 2 5 3 1 3 5 4 2 4 5 6 2 5 2 7 1 6 3 8 1 @MOLECULE FDBD00519 71 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2921 3.7467 -1.5703 O.3 1 UNK -0.3914 2 O1 -5.2928 1.7508 -0.6615 O.3 1 UNK -0.3914 3 O2 0.7954 2.5360 2.8244 O.3 1 UNK -0.3918 4 O3 0.0781 -3.0164 -0.9656 O.3 1 UNK -0.4619 5 O4 0.9982 -2.4135 1.0624 O.2 1 UNK -0.2508 6 C -2.4147 1.8952 -0.0192 C.3 1 UNK -0.0094 7 C1 -3.2090 0.5846 -0.1133 C.3 1 UNK -0.0063 8 C2 -2.2812 2.3298 -1.4855 C.3 1 UNK 0.0607 9 C3 -4.2587 0.9210 -1.1796 C.3 1 UNK 0.0610 10 C4 -3.4815 1.7212 -2.2268 C.3 1 UNK -0.0002 11 C5 -1.0613 1.7455 0.6646 C.3 1 UNK -0.0452 12 C6 -3.7883 0.1317 1.2197 C.3 1 UNK -0.0292 13 C7 -0.3342 3.0887 0.7584 C.3 1 UNK -0.0265 14 C8 1.0126 2.9651 1.4823 C.3 1 UNK 0.0556 15 C9 -4.5897 -1.1261 1.0643 C.2 1 UNK -0.0876 16 C10 1.9368 1.9713 0.7667 C.3 1 UNK -0.0229 17 C11 -4.0667 -2.3588 1.1424 C.2 1 UNK -0.0879 18 C12 3.4053 2.1613 1.1641 C.3 1 UNK -0.0253 19 C13 -2.6122 -2.6297 1.3953 C.3 1 UNK -0.0343 20 C14 4.2998 1.1588 0.4799 C.ar 1 UNK -0.0473 21 C15 -2.1202 -3.9305 0.7470 C.3 1 UNK -0.0395 22 C16 -0.6270 -4.2085 0.9325 C.3 1 UNK 0.0452 23 C17 4.5624 -0.0697 1.0862 C.ar 1 UNK -0.0586 24 C18 4.8647 1.4596 -0.7596 C.ar 1 UNK -0.0586 25 C19 5.3898 -0.9973 0.4532 C.ar 1 UNK -0.0615 26 C20 5.6920 0.5320 -1.3926 C.ar 1 UNK -0.0615 27 C21 0.2444 -3.1011 0.3863 C.2 1 UNK 0.3073 28 C22 5.9544 -0.6965 -0.7861 C.ar 1 UNK -0.0617 29 C23 0.8715 -2.0235 -1.6233 C.3 1 UNK 0.0975 30 C24 2.2106 -2.6303 -2.0135 C.3 1 UNK -0.0280 31 C25 0.1137 -1.4973 -2.8328 C.3 1 UNK -0.0280 32 H -1.5259 4.1049 -1.0954 H 1 UNK 0.2098 33 H1 -5.7977 1.2598 0.0055 H 1 UNK 0.2098 34 H2 0.2109 3.1658 3.2746 H 1 UNK 0.2098 35 H3 -2.9098 2.6184 0.5946 H 1 UNK 0.0329 36 H4 -2.6108 -0.2624 -0.3772 H 1 UNK 0.0332 37 H5 -1.3620 1.9950 -1.9189 H 1 UNK 0.0597 38 H6 -4.7249 0.0339 -1.5546 H 1 UNK 0.0597 39 H7 -3.1461 1.0779 -3.0133 H 1 UNK 0.0315 40 H8 -4.0910 2.4776 -2.6754 H 1 UNK 0.0315 41 H9 -0.4601 1.0623 0.1018 H 1 UNK 0.0270 42 H10 -1.2229 1.3789 1.6568 H 1 UNK 0.0270 43 H11 -4.4214 0.9034 1.6052 H 1 UNK 0.0311 44 H12 -2.9788 -0.0636 1.8917 H 1 UNK 0.0311 45 H13 -0.9519 3.7790 1.2939 H 1 UNK 0.0290 46 H14 -0.1435 3.4310 -0.2373 H 1 UNK 0.0290 47 H15 1.4857 3.9248 1.4789 H 1 UNK 0.0593 48 H16 -5.6025 -1.0382 0.8869 H 1 UNK 0.0569 49 H17 1.8441 2.1130 -0.2898 H 1 UNK 0.0293 50 H18 1.6430 0.9830 1.0528 H 1 UNK 0.0293 51 H19 -4.6992 -3.1653 1.0220 H 1 UNK 0.0569 52 H20 3.4966 2.0419 2.2235 H 1 UNK 0.0314 53 H21 3.7094 3.1418 0.8624 H 1 UNK 0.0314 54 H22 -2.4569 -2.6959 2.4519 H 1 UNK 0.0307 55 H23 -2.0574 -1.8259 0.9582 H 1 UNK 0.0307 56 H24 -2.3222 -3.8777 -0.3024 H 1 UNK 0.0273 57 H25 -2.6405 -4.7284 1.2345 H 1 UNK 0.0273 58 H26 -0.3825 -5.1183 0.4252 H 1 UNK 0.0378 59 H27 -0.4394 -4.2790 1.9836 H 1 UNK 0.0378 60 H28 4.1445 -0.2923 2.0032 H 1 UNK 0.0620 61 H29 4.6705 2.3685 -1.2083 H 1 UNK 0.0620 62 H30 5.5842 -1.9061 0.9019 H 1 UNK 0.0618 63 H31 6.1099 0.7545 -2.3096 H 1 UNK 0.0618 64 H32 6.5664 -1.3829 -1.2545 H 1 UNK 0.0618 65 H33 1.0618 -1.1984 -0.9692 H 1 UNK 0.0728 66 H34 2.0486 -3.4600 -2.6694 H 1 UNK 0.0265 67 H35 2.7203 -2.9649 -1.1342 H 1 UNK 0.0265 68 H36 2.8049 -1.8928 -2.5113 H 1 UNK 0.0265 69 H37 -0.0899 -2.3045 -3.5050 H 1 UNK 0.0265 70 H38 0.7062 -0.7588 -3.3313 H 1 UNK 0.0265 71 H39 -0.8082 -1.0584 -2.5128 H 1 UNK 0.0265 @BOND 1 1 8 1 2 2 9 1 3 3 14 1 4 4 27 1 5 4 29 1 6 5 27 2 7 6 7 1 8 6 8 1 9 6 11 1 10 7 9 1 11 7 12 1 12 8 10 1 13 9 10 1 14 11 13 1 15 12 15 1 16 13 14 1 17 14 16 1 18 15 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 23 ar 24 20 24 ar 25 21 22 1 26 22 27 1 27 23 25 ar 28 24 26 ar 29 25 28 ar 30 26 28 ar 31 29 30 1 32 29 31 1 33 1 32 1 34 2 33 1 35 3 34 1 36 6 35 1 37 7 36 1 38 8 37 1 39 9 38 1 40 10 39 1 41 10 40 1 42 11 41 1 43 11 42 1 44 12 43 1 45 12 44 1 46 13 45 1 47 13 46 1 48 14 47 1 49 15 48 1 50 16 49 1 51 16 50 1 52 17 51 1 53 18 52 1 54 18 53 1 55 19 54 1 56 19 55 1 57 21 56 1 58 21 57 1 59 22 58 1 60 22 59 1 61 23 60 1 62 24 61 1 63 25 62 1 64 26 63 1 65 28 64 1 66 29 65 1 67 30 66 1 68 30 67 1 69 30 68 1 70 31 69 1 71 31 70 1 72 31 71 1 @MOLECULE FDBD00520 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9401 -1.1744 -0.2620 O.2 1 UNK -0.2968 2 O1 5.8571 -0.1348 0.3533 O.3 1 UNK -0.5068 3 C -1.9998 0.6758 -0.3013 C.3 1 UNK -0.0252 4 C1 -2.6433 -0.5947 0.2927 C.3 1 UNK 0.0293 5 C2 -0.5246 0.7795 0.0820 C.3 1 UNK -0.0302 6 C3 0.2261 -0.4418 -0.5345 C.3 1 UNK -0.0124 7 C4 -1.9753 -1.8030 -0.3543 C.3 1 UNK -0.0401 8 C5 -2.9678 1.7930 0.0707 C.3 1 UNK -0.0424 9 C6 -0.4498 -1.7829 -0.1358 C.3 1 UNK -0.0450 10 C7 0.1301 2.0683 -0.4172 C.3 1 UNK -0.0454 11 C8 -4.0819 -0.3164 -0.1039 C.2 1 UNK 0.1395 12 C9 -4.3372 1.1746 -0.2489 C.3 1 UNK 0.0067 13 C10 -2.6263 -0.7077 1.8287 C.3 1 UNK -0.0526 14 C11 1.7253 -0.3650 -0.2600 C.ar 1 UNK -0.0406 15 C12 1.5584 2.1624 0.1119 C.3 1 UNK -0.0270 16 C13 2.3432 0.8780 -0.0003 C.ar 1 UNK -0.0405 17 C14 2.5405 -1.5076 -0.3458 C.ar 1 UNK -0.0546 18 C15 3.7314 0.9386 0.2152 C.ar 1 UNK -0.0167 19 C16 3.9195 -1.4320 -0.1378 C.ar 1 UNK -0.0199 20 C17 4.5147 -0.2099 0.1471 C.ar 1 UNK 0.1171 21 H 6.2561 0.6910 0.5453 H 1 UNK 0.2921 22 H1 -1.8952 0.7031 -1.3658 H 1 UNK 0.0313 23 H2 -0.4626 0.7881 1.1502 H 1 UNK 0.0310 24 H3 0.1411 -0.4032 -1.6004 H 1 UNK 0.0352 25 H4 -2.1771 -1.7918 -1.4050 H 1 UNK 0.0275 26 H5 -2.3696 -2.6892 0.0974 H 1 UNK 0.0275 27 H6 -2.7924 2.6679 -0.5198 H 1 UNK 0.0272 28 H7 -2.8742 2.1147 1.0869 H 1 UNK 0.0272 29 H8 -0.2556 -1.9628 0.9009 H 1 UNK 0.0271 30 H9 -0.0355 -2.5395 -0.7689 H 1 UNK 0.0271 31 H10 -0.4329 2.9097 -0.0709 H 1 UNK 0.0271 32 H11 0.1498 2.0626 -1.4870 H 1 UNK 0.0271 33 H12 -4.6455 1.4168 -1.2445 H 1 UNK 0.0342 34 H13 -5.1198 1.5320 0.3873 H 1 UNK 0.0342 35 H14 -1.6284 -0.9048 2.1608 H 1 UNK 0.0239 36 H15 -3.2685 -1.5070 2.1347 H 1 UNK 0.0239 37 H16 -2.9702 0.2102 2.2577 H 1 UNK 0.0239 38 H17 1.5167 2.4416 1.1440 H 1 UNK 0.0313 39 H18 2.0640 2.8866 -0.4921 H 1 UNK 0.0313 40 H19 2.1114 -2.4198 -0.5668 H 1 UNK 0.0622 41 H20 4.1751 1.8461 0.4265 H 1 UNK 0.0657 42 H21 4.4970 -2.2853 -0.1959 H 1 UNK 0.0654 @BOND 1 1 11 2 2 2 20 1 3 3 4 1 4 3 5 1 5 3 8 1 6 4 7 1 7 4 11 1 8 4 13 1 9 5 6 1 10 5 10 1 11 6 9 1 12 6 14 1 13 7 9 1 14 8 12 1 15 10 15 1 16 11 12 1 17 14 16 ar 18 14 17 ar 19 15 16 1 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 19 20 ar 24 2 21 1 25 3 22 1 26 5 23 1 27 6 24 1 28 7 25 1 29 7 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 19 42 1 @MOLECULE FDBD00521 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 7.5278 1.7428 1.4701 Cl 1 UNK -0.0835 2 O -5.2348 -2.0684 -0.1907 O.2 1 UNK -0.1501 3 N 0.2688 -0.9158 0.6862 N.4 1 UNK 0.2376 4 N1 3.0131 -0.3393 0.1430 N.pl3 1 UNK -0.3197 5 N2 -3.1704 -0.9567 -0.4653 N.am 1 UNK 0.0474 6 N3 -4.9820 0.2619 -0.1781 N.am 1 UNK -0.0411 7 N4 -2.7699 0.3609 -0.4947 N.2 1 UNK 0.0754 8 C 0.9612 0.1534 1.4162 C.3 1 UNK -0.0158 9 C1 1.2091 -2.0000 0.3782 C.3 1 UNK -0.0158 10 C2 2.1098 0.7304 0.5856 C.3 1 UNK 0.0525 11 C3 2.3671 -1.4952 -0.4862 C.3 1 UNK 0.0525 12 C4 -0.8599 -1.4217 1.4666 C.3 1 UNK -0.0259 13 C5 -1.6434 -2.4972 0.7085 C.3 1 UNK 0.0490 14 C6 -2.2285 -2.0308 -0.6231 C.3 1 UNK 0.1847 15 C7 4.3176 0.0110 -0.2228 C.ar 1 UNK 0.0314 16 C8 5.1874 0.6337 0.6948 C.ar 1 UNK -0.0223 17 C9 4.8012 -0.2496 -1.5206 C.ar 1 UNK -0.0406 18 C10 -4.5628 -1.0499 -0.2664 C.2 1 UNK 0.7026 19 C11 -3.8666 1.0303 -0.3224 C.2 1 UNK 0.3757 20 C12 6.4880 0.9813 0.3296 C.ar 1 UNK 0.0427 21 C13 6.1018 0.0984 -1.8859 C.ar 1 UNK -0.0586 22 C14 6.9452 0.7136 -0.9608 C.ar 1 UNK -0.0433 23 C15 -6.2418 0.7548 0.0142 C.3 1 UNK 0.1891 24 C16 -4.0372 2.4991 -0.2665 C.3 1 UNK 0.0368 25 C17 -6.4200 2.0830 0.0680 C.3 1 UNK 0.0031 26 C18 -5.2808 2.9699 -0.0774 C.3 1 UNK -0.0481 27 H -0.0939 -0.5363 -0.1883 H 1 UNK 0.2034 28 H1 1.3544 -0.2438 2.3286 H 1 UNK 0.0830 29 H2 0.2607 0.9363 1.6191 H 1 UNK 0.0830 30 H3 0.6905 -2.7733 -0.1491 H 1 UNK 0.0830 31 H4 1.6089 -2.3749 1.2972 H 1 UNK 0.0830 32 H5 1.7083 1.2293 -0.2716 H 1 UNK 0.0516 33 H6 2.6609 1.4204 1.1898 H 1 UNK 0.0516 34 H7 3.0859 -2.2790 -0.6042 H 1 UNK 0.0516 35 H8 1.9829 -1.1995 -1.4401 H 1 UNK 0.0516 36 H9 -1.5177 -0.6081 1.6905 H 1 UNK 0.0816 37 H10 -0.4727 -1.8629 2.3612 H 1 UNK 0.0816 38 H11 -2.4491 -2.8258 1.3313 H 1 UNK 0.0380 39 H12 -0.9479 -3.2775 0.4799 H 1 UNK 0.0380 40 H13 -1.4290 -1.6964 -1.2507 H 1 UNK 0.1053 41 H14 -2.7497 -2.8587 -1.0566 H 1 UNK 0.1053 42 H15 4.8571 0.8356 1.6514 H 1 UNK 0.0651 43 H16 4.1839 -0.7047 -2.2111 H 1 UNK 0.0636 44 H17 6.4400 -0.0993 -2.8407 H 1 UNK 0.0619 45 H18 7.9074 0.9707 -1.2310 H 1 UNK 0.0632 46 H19 -7.0445 0.1144 0.1166 H 1 UNK 0.1385 47 H20 -3.2322 3.1367 -0.3688 H 1 UNK 0.0703 48 H21 -7.3645 2.4731 0.2124 H 1 UNK 0.0677 49 H22 -5.4302 3.9901 -0.0343 H 1 UNK 0.0622 @BOND 1 1 20 1 2 2 18 2 3 3 8 1 4 3 9 1 5 3 12 1 6 4 10 1 7 4 11 1 8 4 15 1 9 5 7 1 10 5 14 1 11 5 18 am 12 6 18 am 13 6 19 1 14 6 23 1 15 7 19 2 16 8 10 1 17 9 11 1 18 12 13 1 19 13 14 1 20 15 16 ar 21 15 17 ar 22 16 20 ar 23 17 21 ar 24 19 24 1 25 20 22 ar 26 21 22 ar 27 23 25 1 28 24 26 1 29 25 26 1 30 3 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 16 42 1 46 17 43 1 47 21 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 26 49 1 @MOLECULE FDBD00522 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7076 0.1042 0.8890 N.4 1 UNK 0.2295 2 C -0.6458 0.9604 0.2457 C.3 1 UNK 0.0136 3 C1 0.7261 0.2794 -0.1867 C.3 1 UNK -0.0066 4 C2 -1.6893 -0.1376 -0.1710 C.3 1 UNK -0.0300 5 C3 0.2381 -1.0976 -0.7556 C.3 1 UNK 0.0054 6 C4 -1.0737 -0.7165 -1.4512 C.3 1 UNK -0.0413 7 C5 -1.6316 -1.3788 0.7388 C.3 1 UNK -0.0491 8 C6 -0.3015 -2.0319 0.3480 C.3 1 UNK -0.0445 9 C7 -0.7458 1.3195 1.7430 C.3 1 UNK -0.0542 10 C8 -0.9672 2.2692 -0.5156 C.3 1 UNK -0.0542 11 C9 1.5045 1.0343 -1.2861 C.3 1 UNK -0.0180 12 C10 2.8786 -0.6046 0.4015 C.3 1 UNK -0.0443 13 H 1.2830 -0.4309 1.6465 H 1 UNK 0.2016 14 H1 1.9954 1.0233 1.2249 H 1 UNK 0.2016 15 H2 -2.6688 0.2926 -0.1900 H 1 UNK 0.0308 16 H3 1.0296 -1.5593 -1.3081 H 1 UNK 0.0359 17 H4 -0.9468 0.0099 -2.2265 H 1 UNK 0.0273 18 H5 -1.6117 -1.4749 -1.9806 H 1 UNK 0.0273 19 H6 -2.4539 -2.0357 0.5456 H 1 UNK 0.0268 20 H7 -1.6945 -1.1413 1.7802 H 1 UNK 0.0268 21 H8 0.3681 -2.0678 1.1818 H 1 UNK 0.0270 22 H9 -0.4107 -3.0457 0.0237 H 1 UNK 0.0270 23 H10 -0.5334 0.4523 2.3327 H 1 UNK 0.0237 24 H11 -1.7343 1.6660 1.9614 H 1 UNK 0.0237 25 H12 -0.0390 2.0892 1.9732 H 1 UNK 0.0237 26 H13 -0.9154 2.0908 -1.5693 H 1 UNK 0.0237 27 H14 -0.2566 3.0223 -0.2460 H 1 UNK 0.0237 28 H15 -1.9518 2.5992 -0.2577 H 1 UNK 0.0237 29 H16 1.8402 1.9754 -0.9032 H 1 UNK 0.0287 30 H17 0.8640 1.1994 -2.1272 H 1 UNK 0.0287 31 H18 2.3487 0.4512 -1.5897 H 1 UNK 0.0287 32 H19 2.5882 -1.5712 0.0463 H 1 UNK 0.0777 33 H20 3.5858 -0.7146 1.1969 H 1 UNK 0.0777 34 H21 3.3242 -0.0500 -0.3977 H 1 UNK 0.0777 @BOND 1 1 3 1 2 1 12 1 3 2 3 1 4 2 4 1 5 2 9 1 6 2 10 1 7 3 5 1 8 3 11 1 9 4 6 1 10 4 7 1 11 5 6 1 12 5 8 1 13 7 8 1 14 1 13 1 15 1 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 12 34 1 @MOLECULE FDBD00523 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl -0.4858 1.2273 0.6072 Cl 1 UNK -0.1227 2 O 2.4751 1.2987 -0.8741 O.3 1 UNK -0.3705 3 N -0.4563 4.4754 -0.5304 N.4 1 UNK 0.2214 4 C 2.1705 0.7705 0.3894 C.3 1 UNK 0.0954 5 C1 3.1287 0.0752 -0.6671 C.3 1 UNK 0.0754 6 C2 0.8087 0.0531 0.3483 C.3 1 UNK 0.0510 7 C3 0.9094 3.9558 -0.6895 C.3 1 UNK -0.0168 8 C4 1.5838 3.9084 0.6504 C.2 1 UNK -0.0467 9 C5 2.8992 4.1052 0.7644 C.2 1 UNK -0.0977 10 H -0.9158 4.5081 -1.4405 H 1 UNK 0.1997 11 H1 -0.4187 5.4147 -0.1345 H 1 UNK 0.1997 12 H2 -0.9821 3.8640 0.0942 H 1 UNK 0.1997 13 H3 2.2109 1.1067 1.4044 H 1 UNK 0.0631 14 H4 4.1860 0.0407 -0.5063 H 1 UNK 0.0586 15 H5 3.1893 -0.8715 -1.1621 H 1 UNK 0.0586 16 H6 0.6806 -0.4140 -0.6058 H 1 UNK 0.0456 17 H7 0.7744 -0.6899 1.1175 H 1 UNK 0.0456 18 H8 1.4613 4.5971 -1.3445 H 1 UNK 0.0860 19 H9 0.8709 2.9707 -1.1054 H 1 UNK 0.0860 20 H10 1.0225 3.7209 1.4959 H 1 UNK 0.0619 21 H11 3.4676 4.2932 -0.0762 H 1 UNK 0.0534 22 H12 3.3477 4.0693 1.6931 H 1 UNK 0.0534 @BOND 1 6 1 1 2 4 2 1 3 5 2 1 4 3 7 1 5 4 5 1 6 4 6 1 7 7 8 1 8 8 9 2 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBD00524 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5701 0.2285 0.1841 S.3 1 UNK -0.0805 2 O 3.2889 1.0480 -1.0293 O.3 1 UNK -0.7245 3 O1 3.2902 -1.0132 0.3996 O.2 1 UNK -0.1853 4 O2 2.3021 1.1495 1.2737 O.2 1 UNK -0.1853 5 O3 -3.1508 -0.2624 1.2118 O.2 1 UNK -0.2761 6 N -1.9399 -0.2494 -0.7776 N.am 1 UNK -0.3155 7 C 0.1802 -1.0652 0.1758 C.3 1 UNK -0.0189 8 C1 1.0530 -0.1264 -0.6460 C.3 1 UNK 0.0561 9 C2 -1.1283 -1.4086 -0.5269 C.3 1 UNK 0.0130 10 C3 -2.8879 0.2290 0.1173 C.2 1 UNK 0.2099 11 C4 -3.5777 1.4701 -0.3824 C.3 1 UNK 0.0121 12 H -1.8174 0.2307 -1.6283 H 1 UNK 0.1487 13 H1 -0.0450 -0.5949 1.1101 H 1 UNK 0.0296 14 H2 0.7236 -1.9763 0.3156 H 1 UNK 0.0296 15 H3 1.2699 -0.5865 -1.5873 H 1 UNK 0.0490 16 H4 0.5221 0.7918 -0.7873 H 1 UNK 0.0490 17 H5 -0.9027 -1.8781 -1.4616 H 1 UNK 0.0462 18 H6 -1.6818 -2.0595 0.1172 H 1 UNK 0.0462 19 H7 -4.2950 1.7956 0.3418 H 1 UNK 0.0322 20 H8 -4.0749 1.2549 -1.3051 H 1 UNK 0.0322 21 H9 -2.8536 2.2421 -0.5391 H 1 UNK 0.0322 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 8 1 5 5 10 2 6 6 9 1 7 6 10 am 8 7 8 1 9 7 9 1 10 10 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 11 19 1 19 11 20 1 20 11 21 1 @MOLECULE FDBD00525 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6201 0.9320 -0.2804 O.3 1 UNK -0.4421 2 O1 -0.1533 -0.0033 -1.3256 O.3 1 UNK -0.4882 3 O2 -3.5487 1.4597 1.7479 O.2 1 UNK -0.2265 4 N -3.9541 -0.5776 0.7002 N.am 1 UNK -0.2775 5 C -2.5118 -0.2760 -1.0597 C.3 1 UNK 0.1538 6 C1 -3.6461 -1.1515 -0.5683 C.3 1 UNK 0.0551 7 C2 -1.1387 -0.8894 -0.8239 C.3 1 UNK 0.1279 8 C3 -3.3937 0.6739 0.8238 C.2 1 UNK 0.4008 9 C4 1.0677 -0.0111 -0.6989 C.ar 1 UNK 0.1212 10 C5 1.5276 -1.1806 -0.1066 C.ar 1 UNK -0.0170 11 C6 1.8287 1.1508 -0.6647 C.ar 1 UNK -0.0170 12 C7 2.7685 -1.1885 0.5304 C.ar 1 UNK -0.0467 13 C8 3.0697 1.1427 -0.0278 C.ar 1 UNK -0.0467 14 C9 3.5395 -0.0269 0.5697 C.ar 1 UNK -0.0557 15 C10 3.2707 -2.4391 1.1692 C.3 1 UNK -0.0396 16 C11 3.8940 2.3849 0.0149 C.3 1 UNK -0.0396 17 H -4.4953 -1.0176 1.3950 H 1 UNK 0.1521 18 H1 -2.5927 -0.1279 -2.1163 H 1 UNK 0.0785 19 H2 -4.4863 -1.1022 -1.2289 H 1 UNK 0.0501 20 H3 -3.3909 -2.1893 -0.5155 H 1 UNK 0.0501 21 H4 -0.9870 -1.0404 0.2245 H 1 UNK 0.0734 22 H5 -1.0698 -1.8326 -1.3245 H 1 UNK 0.0734 23 H6 0.9546 -2.0383 -0.1377 H 1 UNK 0.0657 24 H7 1.4780 2.0144 -1.1077 H 1 UNK 0.0657 25 H8 4.4576 -0.0327 1.0409 H 1 UNK 0.0623 26 H9 2.5506 -3.2198 1.0396 H 1 UNK 0.0278 27 H10 3.4272 -2.2680 2.2138 H 1 UNK 0.0278 28 H11 4.1947 -2.7267 0.7126 H 1 UNK 0.0278 29 H12 3.3769 3.1736 -0.4905 H 1 UNK 0.0278 30 H13 4.8324 2.2070 -0.4676 H 1 UNK 0.0278 31 H14 4.0641 2.6652 1.0334 H 1 UNK 0.0278 @BOND 1 1 5 1 2 1 8 1 3 2 7 1 4 2 9 1 5 3 8 2 6 4 6 1 7 4 8 am 8 5 6 1 9 5 7 1 10 9 10 ar 11 9 11 ar 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 12 15 1 16 13 14 ar 17 13 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBD00526 72 73 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5831 3.3232 -1.6185 O.3 1 UNK -0.4914 2 O1 -1.3283 4.1126 -0.1973 O.3 1 UNK -0.4915 3 O2 6.7276 -0.5555 -0.3884 O.3 1 UNK -0.4914 4 O3 6.0572 2.0788 0.1930 O.3 1 UNK -0.4915 5 N 0.3804 -3.2136 -0.7030 N.4 1 UNK 0.2333 6 N1 -5.5814 -1.6169 -1.0157 N.1 1 UNK -0.1956 7 C -3.4326 -1.1420 0.4653 C.3 1 UNK 0.0847 8 C1 -3.8232 -1.3518 1.9900 C.3 1 UNK -0.0242 9 C2 -2.3501 -2.1978 0.0388 C.3 1 UNK -0.0254 10 C3 -1.6371 -1.9031 -1.2976 C.3 1 UNK -0.0108 11 C4 -2.8639 0.2851 0.2828 C.ar 1 UNK -0.0236 12 C5 -0.6593 -3.0096 -1.7043 C.3 1 UNK -0.0321 13 C6 -4.2708 -2.7824 2.3370 C.3 1 UNK -0.0609 14 C7 -4.9057 -0.3714 2.4800 C.3 1 UNK -0.0609 15 C8 -4.6416 -1.3997 -0.3696 C.1 1 UNK 0.0742 16 C9 -3.4826 1.1756 -0.5946 C.ar 1 UNK -0.0116 17 C10 -1.7325 0.6812 0.9959 C.ar 1 UNK -0.0534 18 C11 1.4085 -2.1768 -0.8084 C.3 1 UNK -0.0281 19 C12 -2.9699 2.4625 -0.7589 C.ar 1 UNK 0.1618 20 C13 0.9816 -4.5408 -0.8468 C.3 1 UNK -0.0431 21 C14 -1.2197 1.9680 0.8315 C.ar 1 UNK -0.0160 22 C15 2.1364 -1.9898 0.5234 C.3 1 UNK 0.0128 23 C16 -1.8384 2.8587 -0.0458 C.ar 1 UNK 0.1615 24 C17 3.1836 -0.9084 0.4346 C.ar 1 UNK -0.0387 25 C18 4.4883 -1.2297 0.0606 C.ar 1 UNK -0.0129 26 C19 2.8472 0.4136 0.7264 C.ar 1 UNK -0.0547 27 C20 5.4568 -0.2292 -0.0219 C.ar 1 UNK 0.1617 28 C21 -4.7339 2.8400 -2.3085 C.3 1 UNK 0.0790 29 C22 3.8158 1.4140 0.6442 C.ar 1 UNK -0.0160 30 C23 5.1205 1.0928 0.2700 C.ar 1 UNK 0.1615 31 C24 -0.1697 4.4379 0.5682 C.3 1 UNK 0.0790 32 C25 6.9886 -1.9291 -0.6698 C.3 1 UNK 0.0790 33 C26 5.6314 3.4033 0.5075 C.3 1 UNK 0.0790 34 H -0.0499 -3.1508 0.2197 H 1 UNK 0.2031 35 H1 -2.9047 -1.1537 2.5018 H 1 UNK 0.0314 36 H2 -2.8311 -3.1499 -0.0454 H 1 UNK 0.0285 37 H3 -1.5920 -2.1678 0.7933 H 1 UNK 0.0285 38 H4 -1.0946 -0.9859 -1.2008 H 1 UNK 0.0317 39 H5 -2.3882 -1.8413 -2.0571 H 1 UNK 0.0317 40 H6 -1.2030 -3.9227 -1.8289 H 1 UNK 0.0814 41 H7 -0.1860 -2.7138 -2.6172 H 1 UNK 0.0814 42 H8 -5.1896 -3.0005 1.8339 H 1 UNK 0.0233 43 H9 -4.4147 -2.8646 3.3941 H 1 UNK 0.0233 44 H10 -3.5193 -3.4770 2.0243 H 1 UNK 0.0233 45 H11 -5.8243 -0.5694 1.9682 H 1 UNK 0.0233 46 H12 -4.5948 0.6326 2.2793 H 1 UNK 0.0233 47 H13 -5.0499 -0.4964 3.5328 H 1 UNK 0.0233 48 H14 -4.3197 0.8824 -1.1222 H 1 UNK 0.0658 49 H15 -1.2748 0.0223 1.6451 H 1 UNK 0.0622 50 H16 0.9465 -1.2529 -1.0874 H 1 UNK 0.0817 51 H17 2.1215 -2.4774 -1.5474 H 1 UNK 0.0817 52 H18 1.4380 -4.6230 -1.8111 H 1 UNK 0.0777 53 H19 0.2231 -5.2887 -0.7463 H 1 UNK 0.0777 54 H20 1.7231 -4.6806 -0.0881 H 1 UNK 0.0777 55 H21 -0.3825 2.2611 1.3590 H 1 UNK 0.0655 56 H22 2.6098 -2.9107 0.7930 H 1 UNK 0.0365 57 H23 1.4172 -1.7005 1.2610 H 1 UNK 0.0365 58 H24 4.7372 -2.2077 -0.1551 H 1 UNK 0.0658 59 H25 1.8818 0.6514 1.0031 H 1 UNK 0.0621 60 H26 -5.1162 3.6091 -2.9467 H 1 UNK 0.0660 61 H27 -5.4840 2.5600 -1.5986 H 1 UNK 0.0660 62 H28 -4.4650 1.9884 -2.8979 H 1 UNK 0.0660 63 H29 3.5670 2.3920 0.8603 H 1 UNK 0.0655 64 H30 0.1260 5.4444 0.3574 H 1 UNK 0.0660 65 H31 0.6265 3.7709 0.3111 H 1 UNK 0.0660 66 H32 -0.3924 4.3424 1.6104 H 1 UNK 0.0660 67 H33 8.0162 -2.0481 -0.9433 H 1 UNK 0.0660 68 H34 6.3649 -2.2526 -1.4768 H 1 UNK 0.0660 69 H35 6.7805 -2.5171 0.1996 H 1 UNK 0.0660 70 H36 6.4573 4.0764 0.4087 H 1 UNK 0.0660 71 H37 5.2668 3.4314 1.5131 H 1 UNK 0.0660 72 H38 4.8507 3.6957 -0.1633 H 1 UNK 0.0660 @BOND 1 1 19 1 2 1 28 1 3 2 23 1 4 2 31 1 5 3 27 1 6 3 32 1 7 4 30 1 8 4 33 1 9 5 12 1 10 5 18 1 11 5 20 1 12 6 15 3 13 7 8 1 14 7 9 1 15 7 11 1 16 7 15 1 17 8 13 1 18 8 14 1 19 9 10 1 20 10 12 1 21 11 16 ar 22 11 17 ar 23 16 19 ar 24 17 21 ar 25 18 22 1 26 19 23 ar 27 21 23 ar 28 22 24 1 29 24 25 ar 30 24 26 ar 31 25 27 ar 32 26 29 ar 33 27 30 ar 34 29 30 ar 35 5 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 12 40 1 42 12 41 1 43 13 42 1 44 13 43 1 45 13 44 1 46 14 45 1 47 14 46 1 48 14 47 1 49 16 48 1 50 17 49 1 51 18 50 1 52 18 51 1 53 20 52 1 54 20 53 1 55 20 54 1 56 21 55 1 57 22 56 1 58 22 57 1 59 25 58 1 60 26 59 1 61 28 60 1 62 28 61 1 63 28 62 1 64 29 63 1 65 31 64 1 66 31 65 1 67 31 66 1 68 32 67 1 69 32 68 1 70 32 69 1 71 33 70 1 72 33 71 1 73 33 72 1 @MOLECULE FDBD00527 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1596 0.4329 0.7065 O.3 1 UNK -0.4867 2 O1 -4.5116 -2.2154 1.8045 O.3 1 UNK -0.4913 3 O2 -4.8145 -0.1745 -2.5174 O.3 1 UNK -0.4913 4 O3 -5.6536 -2.1038 -0.7162 O.3 1 UNK -0.4885 5 O4 -1.4770 1.8515 1.9256 O.2 1 UNK -0.2702 6 N 6.9755 -2.3911 -0.8143 N.4 1 UNK 0.2333 7 N1 -0.8770 2.0918 -0.3018 N.am 1 UNK -0.3072 8 C 6.4849 -1.5025 0.2387 C.3 1 UNK 0.0026 9 C1 1.5091 2.3403 0.1214 C.ar 1 UNK -0.0301 10 C2 0.2006 3.0242 -0.0877 C.3 1 UNK 0.0371 11 C3 5.6275 -0.3940 -0.3509 C.3 1 UNK 0.1291 12 C4 3.9568 1.0609 0.5139 C.ar 1 UNK 0.1208 13 C5 -2.6939 0.6057 0.3555 C.ar 1 UNK 0.0438 14 C6 1.9131 1.9875 1.4090 C.ar 1 UNK -0.0536 15 C7 2.3291 2.0534 -0.9700 C.ar 1 UNK -0.0536 16 C8 3.1369 1.3477 1.6052 C.ar 1 UNK -0.0196 17 C9 3.5529 1.4138 -0.7738 C.ar 1 UNK -0.0196 18 C10 -1.6366 1.5762 0.7394 C.2 1 UNK 0.2446 19 C11 -3.2677 0.6656 -0.9144 C.ar 1 UNK -0.0040 20 C12 -3.1146 -0.3640 1.2658 C.ar 1 UNK -0.0040 21 C13 -4.1091 -1.2735 0.9062 C.ar 1 UNK 0.1659 22 C14 -4.2621 -0.2441 -1.2741 C.ar 1 UNK 0.1659 23 C15 -4.6829 -1.2135 -0.3638 C.ar 1 UNK 0.2035 24 C16 8.1198 -1.7901 -1.4985 C.3 1 UNK -0.0432 25 C17 7.3398 -3.6927 -0.2558 C.3 1 UNK -0.0432 26 C18 -3.8744 -2.2081 3.0804 C.3 1 UNK 0.0790 27 C19 -4.3277 0.8459 -3.3868 C.3 1 UNK 0.0790 28 C20 -7.0028 -1.7302 -0.4465 C.3 1 UNK 0.0791 29 H 6.2283 -2.5290 -1.4948 H 1 UNK 0.2029 30 H1 -1.0825 1.8095 -1.2223 H 1 UNK 0.1493 31 H2 7.3191 -1.0679 0.7487 H 1 UNK 0.0848 32 H3 5.8893 -2.0727 0.9207 H 1 UNK 0.0848 33 H4 -0.0214 3.6136 0.7773 H 1 UNK 0.0512 34 H5 0.2859 3.6320 -0.9642 H 1 UNK 0.0512 35 H6 6.2114 0.1889 -1.0322 H 1 UNK 0.0751 36 H7 4.7973 -0.8166 -0.8773 H 1 UNK 0.0751 37 H8 1.3065 2.1998 2.2165 H 1 UNK 0.0622 38 H9 2.0302 2.3144 -1.9227 H 1 UNK 0.0622 39 H10 3.4357 1.0865 2.5578 H 1 UNK 0.0654 40 H11 4.1596 1.2016 -1.5812 H 1 UNK 0.0654 41 H12 -2.9565 1.3830 -1.5879 H 1 UNK 0.0663 42 H13 -2.6900 -0.4085 2.2054 H 1 UNK 0.0663 43 H14 8.9145 -1.6381 -0.7983 H 1 UNK 0.0777 44 H15 7.8303 -0.8498 -1.9191 H 1 UNK 0.0777 45 H16 8.4519 -2.4427 -2.2787 H 1 UNK 0.0777 46 H17 8.1238 -3.5663 0.4613 H 1 UNK 0.0777 47 H18 7.6756 -4.3366 -1.0416 H 1 UNK 0.0777 48 H19 6.4865 -4.1275 0.2215 H 1 UNK 0.0777 49 H20 -4.2795 -2.9918 3.6859 H 1 UNK 0.0660 50 H21 -4.0427 -1.2654 3.5577 H 1 UNK 0.0660 51 H22 -2.8229 -2.3616 2.9548 H 1 UNK 0.0660 52 H23 -4.8409 0.7907 -4.3241 H 1 UNK 0.0660 53 H24 -3.2786 0.7083 -3.5460 H 1 UNK 0.0660 54 H25 -4.4984 1.8043 -2.9426 H 1 UNK 0.0660 55 H26 -7.6602 -2.5105 -0.7688 H 1 UNK 0.0660 56 H27 -7.2351 -0.8280 -0.9728 H 1 UNK 0.0660 57 H28 -7.1257 -1.5717 0.6045 H 1 UNK 0.0660 @BOND 1 1 11 1 2 1 12 1 3 2 21 1 4 2 26 1 5 3 22 1 6 3 27 1 7 4 23 1 8 4 28 1 9 5 18 2 10 6 8 1 11 6 24 1 12 6 25 1 13 7 10 1 14 7 18 am 15 8 11 1 16 9 10 1 17 9 14 ar 18 9 15 ar 19 12 16 ar 20 12 17 ar 21 13 18 1 22 13 19 ar 23 13 20 ar 24 14 16 ar 25 15 17 ar 26 19 22 ar 27 20 21 ar 28 21 23 ar 29 22 23 ar 30 6 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 19 41 1 43 20 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 46 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 53 27 52 1 54 27 53 1 55 27 54 1 56 28 55 1 57 28 56 1 58 28 57 1 @MOLECULE FDBD00528 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2727 0.2109 -1.3078 F 1 UNK -0.2377 2 F1 -3.3022 -3.0270 0.7463 F 1 UNK -0.2407 3 O 3.0651 -0.0445 -1.9278 O.3 1 UNK -0.3802 4 O1 -0.2380 2.3963 1.3466 O.3 1 UNK -0.3886 5 O2 4.3449 1.8616 -0.0194 O.2 1 UNK -0.2919 6 O3 6.7822 0.7357 0.0853 O.3 1 UNK -0.3874 7 O4 -6.1251 0.1630 -1.6846 O.2 1 UNK -0.2879 8 C 1.8838 0.3801 0.2160 C.3 1 UNK 0.0096 9 C1 0.9721 -0.8527 0.0335 C.3 1 UNK -0.0262 10 C2 -0.4119 -0.7006 0.6853 C.3 1 UNK 0.0029 11 C3 -1.1486 0.5224 0.0393 C.3 1 UNK 0.1528 12 C4 3.1589 -0.1443 -0.5122 C.3 1 UNK 0.1340 13 C5 1.8605 -2.0248 0.4491 C.3 1 UNK -0.0436 14 C6 1.1771 1.5833 -0.4423 C.3 1 UNK -0.0151 15 C7 3.2844 -1.6178 -0.0170 C.3 1 UNK -0.0071 16 C8 -0.2692 1.8102 0.0533 C.3 1 UNK 0.0910 17 C9 -2.6294 0.6790 0.5678 C.3 1 UNK 0.0469 18 C10 -1.2272 -1.9932 0.5106 C.3 1 UNK -0.0117 19 C11 2.2003 0.6924 1.7040 C.3 1 UNK -0.0562 20 C12 -2.6556 -1.8556 1.0180 C.3 1 UNK 0.1237 21 C13 -3.3326 -0.6719 0.3729 C.2 1 UNK -0.0198 22 C14 4.3966 0.6500 -0.2258 C.2 1 UNK 0.1904 23 C15 3.8523 -2.5944 -1.0425 C.3 1 UNK -0.0594 24 C16 -2.7237 1.0579 2.0634 C.3 1 UNK -0.0492 25 C17 -3.3413 1.7866 -0.1957 C.2 1 UNK -0.0674 26 C18 -4.4514 -0.8280 -0.3524 C.2 1 UNK -0.0121 27 C19 5.6990 -0.1215 -0.2070 C.3 1 UNK 0.1052 28 C20 -4.4536 1.6346 -0.9204 C.2 1 UNK -0.0179 29 C21 -5.0947 0.3125 -1.0365 C.2 1 UNK 0.1788 30 H 2.2843 -0.5310 -2.2352 H 1 UNK 0.2108 31 H1 -1.1452 2.5392 1.6588 H 1 UNK 0.2099 32 H2 7.6064 0.2242 0.0929 H 1 UNK 0.2100 33 H3 0.6375 -1.0135 -0.9700 H 1 UNK 0.0311 34 H4 -0.3015 -0.5250 1.7350 H 1 UNK 0.0336 35 H5 1.5476 -2.9266 -0.0345 H 1 UNK 0.0272 36 H6 1.8159 -2.2161 1.5009 H 1 UNK 0.0272 37 H7 1.1489 1.4200 -1.4994 H 1 UNK 0.0297 38 H8 1.7366 2.4554 -0.1752 H 1 UNK 0.0297 39 H9 4.0026 -1.6667 0.7747 H 1 UNK 0.0330 40 H10 -0.7385 2.4775 -0.6391 H 1 UNK 0.0626 41 H11 -0.7447 -2.7790 1.0533 H 1 UNK 0.0300 42 H12 -1.2739 -2.2086 -0.5364 H 1 UNK 0.0300 43 H13 2.6897 -0.1488 2.1487 H 1 UNK 0.0236 44 H14 1.2892 0.8930 2.2279 H 1 UNK 0.0236 45 H15 2.8401 1.5482 1.7606 H 1 UNK 0.0236 46 H16 -2.6733 -1.6758 2.0726 H 1 UNK 0.0699 47 H17 3.2073 -2.6310 -1.8954 H 1 UNK 0.0233 48 H18 3.9225 -3.5689 -0.6063 H 1 UNK 0.0233 49 H19 4.8254 -2.2681 -1.3450 H 1 UNK 0.0233 50 H20 -2.2363 0.3093 2.6524 H 1 UNK 0.0242 51 H21 -3.7524 1.1238 2.3505 H 1 UNK 0.0242 52 H22 -2.2477 2.0029 2.2226 H 1 UNK 0.0242 53 H23 -2.9313 2.7326 -0.1499 H 1 UNK 0.0583 54 H24 -4.8720 -1.7668 -0.4340 H 1 UNK 0.0656 55 H25 5.6440 -0.8855 0.5401 H 1 UNK 0.0637 56 H26 5.8552 -0.5567 -1.1719 H 1 UNK 0.0637 57 H27 -4.8666 2.4485 -1.4021 H 1 UNK 0.0653 @BOND 1 1 11 1 2 2 20 1 3 3 12 1 4 4 16 1 5 5 22 2 6 6 27 1 7 7 29 2 8 8 9 1 9 8 12 1 10 8 14 1 11 8 19 1 12 9 10 1 13 9 13 1 14 10 11 1 15 10 18 1 16 11 16 1 17 11 17 1 18 12 15 1 19 12 22 1 20 13 15 1 21 14 16 1 22 15 23 1 23 17 21 1 24 17 24 1 25 17 25 1 26 18 20 1 27 20 21 1 28 21 26 2 29 22 27 1 30 25 28 2 31 26 29 1 32 28 29 1 33 3 30 1 34 4 31 1 35 6 32 1 36 9 33 1 37 10 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 @MOLECULE FDBD00529 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2332 -2.2967 0.2862 S.O2 1 UNK 0.0736 2 O 0.8320 -3.0929 1.3510 O.2 1 UNK -0.1499 3 O1 -0.0770 -2.9420 -0.9837 O.2 1 UNK -0.1499 4 O2 -1.2073 1.1296 1.8336 O.3 1 UNK -0.4773 5 N -1.1853 -1.5460 0.9129 N.pl3 1 UNK -0.1952 6 N1 -2.3183 -0.8144 -1.0229 N.ar 1 UNK -0.2328 7 N2 3.8203 2.3297 -0.7555 N.pl3 1 UNK -0.3580 8 N3 -2.3220 1.8245 -0.0728 N.ar 1 UNK -0.2169 9 C 1.2870 -0.9386 -0.0196 C.ar 1 UNK 0.1087 10 C1 2.1530 -0.4896 0.9773 C.ar 1 UNK -0.0333 11 C2 1.2619 -0.3018 -1.2604 C.ar 1 UNK -0.0333 12 C3 -1.7741 -0.4738 0.1566 C.ar 1 UNK 0.2006 13 C4 2.9691 1.2329 -0.5075 C.ar 1 UNK 0.0247 14 C5 2.9939 0.5963 0.7334 C.ar 1 UNK -0.0392 15 C6 2.1029 0.7839 -1.5044 C.ar 1 UNK -0.0392 16 C7 -1.7714 0.8142 0.6291 C.ar 1 UNK 0.2572 17 C8 -2.8687 0.1961 -1.7249 C.ar 1 UNK 0.0481 18 C9 -2.8704 1.4921 -1.2583 C.ar 1 UNK 0.0496 19 C10 -1.2587 2.4964 2.2299 C.3 1 UNK 0.0805 20 H -1.5813 -1.8424 1.7641 H 1 UNK 0.1754 21 H1 4.4319 2.6470 -0.0523 H 1 UNK 0.1423 22 H2 3.8029 2.7780 -1.6318 H 1 UNK 0.1423 23 H3 2.1716 -0.9607 1.8953 H 1 UNK 0.0638 24 H4 0.6210 -0.6340 -1.9979 H 1 UNK 0.0638 25 H5 3.6344 0.9287 1.4711 H 1 UNK 0.0636 26 H6 2.0843 1.2550 -2.4224 H 1 UNK 0.0636 27 H7 -3.3018 -0.0073 -2.6393 H 1 UNK 0.0846 28 H8 -3.3046 2.2307 -1.8336 H 1 UNK 0.0846 29 H9 -0.7865 2.6093 3.1834 H 1 UNK 0.0660 30 H10 -2.2795 2.8098 2.2981 H 1 UNK 0.0660 31 H11 -0.7488 3.0971 1.5060 H 1 UNK 0.0660 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 9 1 5 4 16 1 6 4 19 1 7 5 12 1 8 6 12 ar 9 6 17 ar 10 7 13 1 11 8 16 ar 12 8 18 ar 13 9 10 ar 14 9 11 ar 15 10 14 ar 16 11 15 ar 17 12 16 ar 18 13 14 ar 19 13 15 ar 20 17 18 ar 21 5 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 14 25 1 27 15 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 19 30 1 32 19 31 1 @MOLECULE FDBD00530 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.8879 2.7220 -0.4414 F 1 UNK -0.1658 2 F1 -3.4553 1.4838 -1.2994 F 1 UNK -0.1658 3 F2 -3.3819 1.8058 0.8554 F 1 UNK -0.1658 4 O 2.0674 1.7805 0.7722 O.2 1 UNK -0.2724 5 O1 2.4841 -2.5053 -0.8809 O.2 1 UNK -0.2518 6 O2 -4.1570 -2.2094 0.4084 O.2 1 UNK -0.3961 7 O3 -4.4517 -0.0558 0.0722 O.2 1 UNK -0.1300 8 N 1.8541 -0.4057 -0.0390 N.am 1 UNK -0.1925 9 N1 4.0288 -0.8352 -0.3775 N.am 1 UNK -0.2851 10 N2 -3.7096 -1.0556 0.2120 N.4 1 UNK 0.0065 11 C 4.0433 0.5170 0.1118 C.3 1 UNK 0.1073 12 C1 2.5468 0.7404 0.3357 C.2 1 UNK 0.2504 13 C2 4.5739 1.4809 -0.9416 C.3 1 UNK -0.0353 14 C3 4.8021 0.6214 1.4282 C.3 1 UNK -0.0353 15 C4 2.7483 -1.3786 -0.4794 C.2 1 UNK 0.3138 16 C5 0.4739 -0.5607 0.0224 C.ar 1 UNK 0.0461 17 C6 -0.3650 0.5459 -0.1326 C.ar 1 UNK -0.0259 18 C7 -0.0817 -1.8244 0.2394 C.ar 1 UNK -0.0376 19 C8 -1.7498 0.3901 -0.0711 C.ar 1 UNK 0.0865 20 C9 -2.3005 -0.8730 0.1457 C.ar 1 UNK 0.1333 21 C10 -1.4665 -1.9803 0.3011 C.ar 1 UNK -0.0293 22 C11 -2.6157 1.5963 -0.2416 C.3 1 UNK 0.4196 23 H -5.0820 -2.3515 0.4555 H 1 UNK 0.3292 24 H1 4.8451 -1.3303 -0.6177 H 1 UNK 0.1513 25 H2 4.0099 1.3689 -1.8439 H 1 UNK 0.0255 26 H3 5.6038 1.2654 -1.1357 H 1 UNK 0.0255 27 H4 4.4807 2.4854 -0.5851 H 1 UNK 0.0255 28 H5 4.3928 -0.0730 2.1319 H 1 UNK 0.0255 29 H6 4.7117 1.6153 1.8141 H 1 UNK 0.0255 30 H7 5.8349 0.3953 1.2635 H 1 UNK 0.0255 31 H8 0.0410 1.4810 -0.2930 H 1 UNK 0.0642 32 H9 0.5341 -2.6445 0.3543 H 1 UNK 0.0637 33 H10 -1.8740 -2.9148 0.4617 H 1 UNK 0.0641 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 12 2 5 5 15 2 6 6 10 1 7 7 10 2 8 8 12 am 9 8 15 am 10 8 16 1 11 9 11 1 12 9 15 am 13 10 20 1 14 11 12 1 15 11 13 1 16 11 14 1 17 16 17 ar 18 16 18 ar 19 17 19 ar 20 18 21 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 6 23 1 25 9 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 17 31 1 33 18 32 1 34 21 33 1 @MOLECULE FDBD00531 180 187 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.5356 9.6934 0.9237 O.2 1 UNK -0.2735 2 O1 6.8071 11.7991 -0.9915 O.2 1 UNK -0.2738 3 O2 6.7034 5.5359 -1.1701 O.2 1 UNK -0.2738 4 O3 9.9319 3.9714 2.0345 O.2 1 UNK -0.2738 5 O4 7.3096 14.7009 1.9688 O.2 1 UNK -0.2743 6 O5 9.9488 -0.4460 0.9904 O.2 1 UNK -0.2738 7 O6 6.8434 -14.0118 -1.0850 O.2 1 UNK -0.2738 8 O7 3.0657 -14.0338 2.2441 O.2 1 UNK -0.2758 9 O8 5.9579 -9.6212 -2.2036 O.2 1 UNK -0.2738 10 O9 6.3626 -3.0646 -0.2268 O.2 1 UNK -0.2737 11 O10 8.1995 -7.2255 1.1354 O.2 1 UNK -0.2738 12 O11 5.8644 -4.3716 2.9280 O.3 1 UNK -0.3927 13 O12 1.5172 -2.4272 0.0836 O.3 1 UNK -0.5068 14 N 4.6867 10.2099 -1.1011 N.am 1 UNK -0.2884 15 N1 6.4532 7.2928 0.2338 N.am 1 UNK -0.3025 16 N2 5.6726 13.6613 -0.3831 N.am 1 UNK -0.3052 17 N3 8.5081 4.2614 0.2931 N.am 1 UNK -0.3025 18 N4 2.5163 8.9429 1.4393 N.pl3 1 UNK -0.2787 19 N5 8.6836 1.3502 0.4403 N.am 1 UNK -0.3022 20 N6 8.6538 13.2803 0.8459 N.am 1 UNK -0.3280 21 N7 7.9178 -2.1544 1.1461 N.am 1 UNK -0.3021 22 N8 5.2020 -13.4139 1.7677 N.am 1 UNK -0.3040 23 N9 2.4939 11.1869 1.4308 N.pl3 1 UNK -0.2919 24 N10 6.9315 -12.0058 -0.0389 N.am 1 UNK -0.3021 25 N11 6.9233 -9.1627 -0.2058 N.am 1 UNK -0.3022 26 N12 1.7806 10.0731 -0.3370 N.pl3 1 UNK -0.2919 27 N13 6.7805 -5.5747 0.5013 N.am 1 UNK -0.3006 28 N14 2.2681 -8.5180 -1.8346 N.4 1 UNK -0.3604 29 N15 9.8982 -13.1575 -0.1742 N.4 1 UNK -0.3481 30 N16 10.2312 -14.5201 -1.8021 N.3 1 UNK -0.2440 31 C 4.4639 11.5937 -0.7377 C.3 1 UNK 0.1023 32 C1 3.5985 12.0981 -1.9075 C.3 1 UNK -0.0243 33 C2 3.6046 11.0061 -3.0012 C.3 1 UNK -0.0350 34 C3 4.3184 9.7657 -2.4289 C.3 1 UNK 0.0156 35 C4 5.2316 9.3546 -0.2090 C.2 1 UNK 0.2365 36 C5 5.4813 7.9332 -0.6363 C.3 1 UNK 0.0997 37 C6 5.7572 12.3588 -0.7171 C.2 1 UNK 0.2340 38 C7 4.1693 7.1293 -0.7352 C.3 1 UNK -0.0231 39 C8 3.5796 6.8824 0.6659 C.3 1 UNK -0.0201 40 C9 8.0457 5.5521 0.7793 C.3 1 UNK 0.0996 41 C10 7.0048 6.1227 -0.1431 C.2 1 UNK 0.2340 42 C11 9.2018 6.5587 0.9710 C.3 1 UNK -0.0236 43 C12 2.2604 7.6620 0.8078 C.3 1 UNK 0.0646 44 C13 10.1873 6.5195 -0.2130 C.3 1 UNK -0.0446 45 C14 6.8879 14.4548 -0.3397 C.3 1 UNK 0.0879 46 C15 9.5393 7.1363 -1.4664 C.3 1 UNK -0.0626 47 C16 11.4540 7.3162 0.1498 C.3 1 UNK -0.0626 48 C17 9.4271 3.5721 0.9977 C.2 1 UNK 0.2343 49 C18 9.8319 2.2357 0.4459 C.3 1 UNK 0.1034 50 C19 7.6360 14.1559 0.9272 C.2 1 UNK 0.2277 51 C20 10.3742 2.3768 -0.9898 C.3 1 UNK -0.0006 52 C21 2.2559 10.0611 0.8261 C.cat 1 UNK 0.3410 53 C22 11.6717 3.1771 -0.9778 C.3 1 UNK -0.0445 54 C23 7.6288 -0.8085 0.6820 C.3 1 UNK 0.1034 55 C24 8.8642 0.0447 0.7186 C.2 1 UNK 0.2343 56 C25 6.4299 -13.9807 1.2511 C.3 1 UNK 0.0998 57 C26 6.1099 -15.4840 1.0934 C.3 1 UNK -0.0177 58 C27 6.5416 -0.1752 1.5716 C.3 1 UNK -0.0007 59 C28 6.3073 -7.8488 -0.1465 C.3 1 UNK 0.1034 60 C29 4.6049 -15.6556 1.3899 C.3 1 UNK 0.0261 61 C30 7.2930 -11.3158 -1.2637 C.3 1 UNK 0.1048 62 C31 12.7719 2.7080 -0.2559 C.3 1 UNK -0.0508 63 C32 11.7580 4.3773 -1.6880 C.3 1 UNK -0.0579 64 C33 4.9662 -7.9292 0.6065 C.3 1 UNK 0.0013 65 C34 6.7531 -13.3399 -0.0694 C.2 1 UNK 0.2340 66 C35 7.5529 -4.5481 1.1800 C.3 1 UNK 0.1226 67 C36 4.1906 -14.2903 1.8484 C.2 1 UNK 0.2137 68 C37 13.9570 3.4468 -0.2345 C.3 1 UNK -0.0176 69 C38 8.8249 -11.1812 -1.3486 C.3 1 UNK 0.0160 70 C39 6.6658 -9.9530 -1.2664 C.2 1 UNK 0.2343 71 C40 3.8876 -8.4463 -0.3367 C.3 1 UNK -0.0201 72 C41 7.2216 -3.1876 0.6323 C.2 1 UNK 0.2362 73 C42 7.1887 -6.8575 0.5585 C.2 1 UNK 0.2343 74 C43 14.0420 4.6540 -0.9374 C.3 1 UNK -0.0179 75 C44 5.1842 -0.7538 1.1947 C.3 1 UNK -0.0449 76 C45 12.9430 5.1169 -1.6657 C.3 1 UNK -0.0538 77 C46 3.5295 -9.7783 -0.5226 C.3 1 UNK 0.0029 78 C47 7.2587 -4.5896 2.6926 C.3 1 UNK 0.0711 79 C48 3.0814 -7.6679 -1.1715 C.3 1 UNK 0.0060 80 C49 2.5107 -9.7894 -1.4654 C.3 1 UNK 0.0467 81 C50 9.4589 -12.5669 -1.2983 C.3 1 UNK 0.0375 82 C51 15.0559 2.9783 0.4892 C.3 1 UNK -0.0540 83 C52 15.2263 5.3941 -0.9096 C.3 1 UNK -0.0540 84 C53 4.4873 -0.2393 0.0984 C.3 1 UNK -0.0551 85 C54 4.6413 -1.8016 1.9430 C.3 1 UNK -0.0551 86 C55 4.0179 -10.9506 0.0542 C.3 1 UNK -0.0523 87 C56 16.2442 3.7123 0.5047 C.3 1 UNK -0.0612 88 C57 1.9171 -10.9814 -1.8815 C.3 1 UNK -0.0378 89 C58 16.3282 4.9205 -0.1924 C.3 1 UNK -0.0612 90 C59 9.6758 -13.4310 -2.3691 C.3 1 UNK 0.0485 91 C60 3.4410 -12.1518 -0.3744 C.3 1 UNK -0.0611 92 C61 3.2578 -0.7931 -0.2673 C.3 1 UNK -0.0199 93 C62 3.4214 -2.3676 1.5647 C.3 1 UNK -0.0199 94 C63 2.4047 -12.1657 -1.3173 C.3 1 UNK -0.0598 95 C64 2.7303 -1.8636 0.4596 C.3 1 UNK 0.1169 96 C65 10.3763 -14.3806 -0.4687 C.3 1 UNK 0.0935 97 H 5.6893 -4.3995 3.8817 H 1 UNK 0.2095 98 H1 1.0534 -2.0897 -0.6573 H 1 UNK 0.2921 99 H2 6.7058 7.7094 1.0893 H 1 UNK 0.1495 100 H3 4.8014 14.0683 -0.1720 H 1 UNK 0.1492 101 H4 8.1512 3.8930 -0.5472 H 1 UNK 0.1495 102 H5 2.8938 8.9667 2.3482 H 1 UNK 0.2578 103 H6 7.7855 1.6980 0.2362 H 1 UNK 0.1495 104 H7 9.1733 13.0533 1.6508 H 1 UNK 0.1450 105 H8 8.8793 12.8664 -0.0185 H 1 UNK 0.1450 106 H9 8.6124 -2.3095 1.8263 H 1 UNK 0.1495 107 H10 5.1173 -12.4703 2.0355 H 1 UNK 0.1494 108 H11 2.8663 11.1870 2.3422 H 1 UNK 0.2545 109 H12 2.3018 12.0394 0.9774 H 1 UNK 0.2545 110 H13 6.8185 -11.5057 0.8016 H 1 UNK 0.1495 111 H14 7.5182 -9.4704 0.5158 H 1 UNK 0.1495 112 H15 1.5972 9.2253 -0.8026 H 1 UNK 0.2545 113 H16 1.5916 10.9303 -0.7827 H 1 UNK 0.2545 114 H17 5.9655 -5.3350 0.0037 H 1 UNK 0.1496 115 H18 1.5918 -8.2456 -2.4961 H 1 UNK 0.1653 116 H19 9.8741 -12.7577 0.7251 H 1 UNK 0.1665 117 H20 4.0242 11.7094 0.2309 H 1 UNK 0.0597 118 H21 4.0069 13.0069 -2.2976 H 1 UNK 0.0288 119 H22 2.5994 12.2929 -1.5778 H 1 UNK 0.0288 120 H23 4.1273 11.3599 -3.8652 H 1 UNK 0.0281 121 H24 2.6034 10.7605 -3.2880 H 1 UNK 0.0281 122 H25 3.6595 8.9237 -2.3874 H 1 UNK 0.0465 123 H26 5.1494 9.4385 -3.0181 H 1 UNK 0.0465 124 H27 5.8999 7.9545 -1.6208 H 1 UNK 0.0594 125 H28 4.3677 6.1883 -1.2043 H 1 UNK 0.0289 126 H29 3.4639 7.6889 -1.3133 H 1 UNK 0.0289 127 H30 4.2733 7.2156 1.4093 H 1 UNK 0.0296 128 H31 3.3937 5.8369 0.7971 H 1 UNK 0.0296 129 H32 7.6090 5.3840 1.7416 H 1 UNK 0.0594 130 H33 9.7287 6.3158 1.8701 H 1 UNK 0.0290 131 H34 8.7844 7.5423 1.0278 H 1 UNK 0.0290 132 H35 1.8353 7.8215 -0.1611 H 1 UNK 0.0655 133 H36 1.5786 7.0991 1.4105 H 1 UNK 0.0655 134 H37 10.4439 5.5012 -0.4181 H 1 UNK 0.0296 135 H38 6.6363 15.4944 -0.3685 H 1 UNK 0.0558 136 H39 7.5019 14.2129 -1.1819 H 1 UNK 0.0558 137 H40 9.2798 8.1554 -1.2689 H 1 UNK 0.0232 138 H41 8.6571 6.5861 -1.7192 H 1 UNK 0.0232 139 H42 10.2308 7.0960 -2.2820 H 1 UNK 0.0232 140 H43 11.1898 8.3329 0.3535 H 1 UNK 0.0232 141 H44 12.1424 7.2837 -0.6687 H 1 UNK 0.0232 142 H45 11.9100 6.8857 1.0167 H 1 UNK 0.0232 143 H46 10.6054 1.8313 1.0649 H 1 UNK 0.0598 144 H47 9.6507 2.8829 -1.5942 H 1 UNK 0.0336 145 H48 10.5642 1.4036 -1.3919 H 1 UNK 0.0336 146 H49 7.2821 -0.8662 -0.3286 H 1 UNK 0.0598 147 H50 7.2797 -13.8238 1.8821 H 1 UNK 0.0595 148 H51 6.6892 -16.0581 1.7860 H 1 UNK 0.0292 149 H52 6.3472 -15.8247 0.1072 H 1 UNK 0.0292 150 H53 6.5319 0.8846 1.4246 H 1 UNK 0.0336 151 H54 6.7497 -0.3884 2.5993 H 1 UNK 0.0336 152 H55 6.1534 -7.5227 -1.1539 H 1 UNK 0.0598 153 H56 4.4453 -16.3835 2.1578 H 1 UNK 0.0359 154 H57 4.0469 -16.0029 0.5455 H 1 UNK 0.0359 155 H58 6.9421 -11.8734 -2.1068 H 1 UNK 0.0598 156 H59 12.7091 1.8169 0.2608 H 1 UNK 0.0626 157 H60 10.9472 4.7171 -2.2285 H 1 UNK 0.0620 158 H61 4.6956 -6.9558 0.9590 H 1 UNK 0.0337 159 H62 5.0626 -8.5946 1.4389 H 1 UNK 0.0337 160 H63 8.5930 -4.7372 1.0147 H 1 UNK 0.0618 161 H64 9.1781 -10.5970 -0.5247 H 1 UNK 0.0351 162 H65 9.0909 -10.6997 -2.2664 H 1 UNK 0.0351 163 H66 13.0067 6.0052 -2.1872 H 1 UNK 0.0624 164 H67 7.5380 -5.5465 3.0814 H 1 UNK 0.0580 165 H68 7.8208 -3.8207 3.1801 H 1 UNK 0.0580 166 H69 3.1033 -6.6403 -1.2636 H 1 UNK 0.0810 167 H70 14.9900 2.0909 1.0119 H 1 UNK 0.0624 168 H71 15.2875 6.2899 -1.4183 H 1 UNK 0.0624 169 H72 4.8801 0.5485 -0.4403 H 1 UNK 0.0621 170 H73 5.1405 -2.1566 2.7735 H 1 UNK 0.0621 171 H74 4.7682 -10.9332 0.7626 H 1 UNK 0.0624 172 H75 17.0601 3.3624 1.0309 H 1 UNK 0.0618 173 H76 1.1525 -10.9895 -2.5745 H 1 UNK 0.0638 174 H77 17.2054 5.4639 -0.1775 H 1 UNK 0.0618 175 H78 9.4609 -13.2736 -3.3661 H 1 UNK 0.0848 176 H79 3.7857 -13.0446 0.0117 H 1 UNK 0.0618 177 H80 2.7394 -0.4117 -1.0740 H 1 UNK 0.0654 178 H81 3.0307 -3.1578 2.1013 H 1 UNK 0.0654 179 H82 1.9924 -13.0680 -1.6017 H 1 UNK 0.0618 180 H83 10.7722 -15.0695 0.1899 H 1 UNK 0.1027 @BOND 1 35 1 2 2 37 2 2 3 41 3 2 4 48 4 2 5 50 5 2 6 55 6 2 7 65 7 2 8 67 8 2 9 70 9 2 10 72 10 2 11 73 11 2 12 78 12 1 13 95 13 1 14 14 31 1 15 14 34 1 16 35 14 am 17 15 36 1 18 41 15 am 19 37 16 am 20 16 45 1 21 17 40 1 22 48 17 am 23 43 18 1 24 18 52 1 25 19 49 1 26 55 19 am 27 50 20 am 28 54 21 1 29 21 72 am 30 56 22 1 31 22 67 am 32 52 23 1 33 61 24 1 34 24 65 am 35 59 25 1 36 25 70 am 37 52 26 2 38 66 27 1 39 27 73 am 40 79 28 1 41 28 80 1 42 81 29 1 43 29 96 1 44 90 30 1 45 30 96 1 46 31 32 1 47 31 37 1 48 33 32 1 49 34 33 1 50 36 35 1 51 36 38 1 52 38 39 1 53 39 43 1 54 40 41 1 55 40 42 1 56 42 44 1 57 44 46 1 58 44 47 1 59 45 50 1 60 49 48 1 61 49 51 1 62 51 53 1 63 53 62 1 64 53 63 1 65 54 55 1 66 58 54 1 67 56 57 1 68 65 56 1 69 57 60 1 70 75 58 1 71 59 64 1 72 73 59 1 73 60 67 1 74 61 69 1 75 70 61 1 76 62 68 1 77 63 76 1 78 64 71 1 79 72 66 1 80 66 78 1 81 68 74 1 82 68 82 1 83 69 81 1 84 71 77 1 85 71 79 1 86 76 74 1 87 74 83 1 88 84 75 1 89 75 85 1 90 77 80 1 91 77 86 1 92 80 88 1 93 81 90 1 94 82 87 1 95 83 89 1 96 92 84 1 97 85 93 1 98 86 91 1 99 87 89 1 100 88 94 1 101 91 94 1 102 92 95 1 103 93 95 1 104 12 97 1 105 13 98 1 106 15 99 1 107 16 100 1 108 17 101 1 109 18 102 1 110 19 103 1 111 20 104 1 112 20 105 1 113 21 106 1 114 22 107 1 115 23 108 1 116 23 109 1 117 24 110 1 118 25 111 1 119 26 112 1 120 26 113 1 121 27 114 1 122 28 115 1 123 29 116 1 124 31 117 1 125 32 118 1 126 32 119 1 127 33 120 1 128 33 121 1 129 34 122 1 130 34 123 1 131 36 124 1 132 38 125 1 133 38 126 1 134 39 127 1 135 39 128 1 136 40 129 1 137 42 130 1 138 42 131 1 139 43 132 1 140 43 133 1 141 44 134 1 142 45 135 1 143 45 136 1 144 46 137 1 145 46 138 1 146 46 139 1 147 47 140 1 148 47 141 1 149 47 142 1 150 49 143 1 151 51 144 1 152 51 145 1 153 54 146 1 154 56 147 1 155 57 148 1 156 57 149 1 157 58 150 1 158 58 151 1 159 59 152 1 160 60 153 1 161 60 154 1 162 61 155 1 163 62 156 1 164 63 157 1 165 64 158 1 166 64 159 1 167 66 160 1 168 69 161 1 169 69 162 1 170 76 163 1 171 78 164 1 172 78 165 1 173 79 166 1 174 82 167 1 175 83 168 1 176 84 169 1 177 85 170 1 178 86 171 1 179 87 172 1 180 88 173 1 181 89 174 1 182 90 175 1 183 91 176 1 184 92 177 1 185 93 178 1 186 94 179 1 187 96 180 1 @MOLECULE FDBD00532 34 32 0 0 0 SMALL USER_CHARGES @ATOM 1 P -4.6579 3.1281 0.0240 P.3 1 UNK 0.4698 2 P1 9.1147 8.4307 -0.0388 P.3 1 UNK 0.4698 3 O -3.5847 3.4769 -1.1103 O.3 1 UNK -0.3027 4 O1 -5.7502 2.1195 -0.5673 O.3 1 UNK -0.3027 5 O2 -5.3793 4.4721 0.5071 O.3 1 UNK -0.3027 6 O3 10.4224 8.9378 -0.8086 O.3 1 UNK -0.3027 7 O4 8.1629 7.6503 -1.0611 O.3 1 UNK -0.3027 8 O5 8.3309 9.6875 0.5662 O.3 1 UNK -0.3027 9 O6 -3.9685 2.4910 1.1811 O.2 1 UNK -0.2277 10 O7 9.5131 7.5147 1.0668 O.2 1 UNK -0.2277 11 N 7.4171 -2.9973 -0.0911 N.ar 1 UNK -0.3480 12 N1 10.7625 0.1394 0.0786 N.4 1 UNK 0.2188 13 N2 5.4550 -2.2370 0.3474 N.ar 1 UNK -0.2440 14 C 8.6769 -0.8867 -0.7187 C.3 1 UNK 0.0291 15 C1 7.4445 -1.6669 -0.2755 C.ar 1 UNK 0.0404 16 C2 9.5711 -0.6093 0.5036 C.3 1 UNK -0.0299 17 C3 6.1793 -1.1539 0.0033 C.ar 1 UNK 0.0486 18 C4 6.1840 -3.3704 0.2983 C.ar 1 UNK 0.0935 19 H -4.0336 3.8917 -1.8635 H 1 UNK 0.2220 20 H1 -6.1990 2.5343 -1.3206 H 1 UNK 0.2220 21 H2 -5.8281 4.8869 -0.2462 H 1 UNK 0.2220 22 H3 10.1631 9.5341 -1.5284 H 1 UNK 0.2220 23 H4 7.9035 8.2466 -1.7809 H 1 UNK 0.2220 24 H5 8.0715 10.2838 -0.1535 H 1 UNK 0.2220 25 H6 8.1806 -3.6051 -0.2207 H 1 UNK 0.1665 26 H7 11.3551 0.3234 0.8881 H 1 UNK 0.1994 27 H8 10.4764 1.0238 -0.3413 H 1 UNK 0.1994 28 H9 11.2827 -0.4094 -0.6059 H 1 UNK 0.1994 29 H10 8.3738 0.0409 -1.1576 H 1 UNK 0.0380 30 H11 9.2229 -1.4588 -1.4395 H 1 UNK 0.0380 31 H12 9.0253 -0.0336 1.2216 H 1 UNK 0.0817 32 H13 9.8710 -1.5371 0.9443 H 1 UNK 0.0817 33 H14 5.8685 -0.1709 -0.0430 H 1 UNK 0.0848 34 H15 5.8626 -4.3269 0.5147 H 1 UNK 0.1027 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 9 2 5 2 6 1 6 2 7 1 7 2 8 1 8 2 10 2 9 15 11 ar 10 11 18 ar 11 16 12 1 12 13 17 ar 13 18 13 ar 14 14 15 1 15 14 16 1 16 15 17 ar 17 3 19 1 18 4 20 1 19 5 21 1 20 6 22 1 21 7 23 1 22 8 24 1 23 11 25 1 24 12 26 1 25 12 27 1 26 12 28 1 27 14 29 1 28 14 30 1 29 16 31 1 30 16 32 1 31 17 33 1 32 18 34 1 @MOLECULE FDBD00533 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7394 -2.1169 -1.0894 O.3 1 UNK -0.3819 2 O1 -2.2941 1.0781 -1.7979 O.3 1 UNK -0.5033 3 O2 -3.6584 0.5842 0.5722 O.3 1 UNK -0.5033 4 N 2.6359 1.0243 0.7030 N.4 1 UNK 0.2269 5 C 1.6787 -1.1447 -0.0373 C.3 1 UNK 0.1198 6 C1 0.2684 -0.6866 0.1208 C.ar 1 UNK -0.0104 7 C2 2.6376 0.0193 -0.3576 C.3 1 UNK -0.0030 8 C3 -0.3658 -0.0099 -0.9212 C.ar 1 UNK -0.0107 9 C4 -0.4164 -0.9343 1.3105 C.ar 1 UNK -0.0523 10 C5 -1.6849 0.4191 -0.7732 C.ar 1 UNK 0.1586 11 C6 -1.7353 -0.5053 1.4585 C.ar 1 UNK -0.0162 12 C7 -2.3696 0.1713 0.4166 C.ar 1 UNK 0.1582 13 C8 3.5645 2.1013 0.3950 C.3 1 UNK -0.0448 14 H 1.1361 -2.8493 -0.8880 H 1 UNK 0.2105 15 H1 -1.8271 1.2405 -2.5938 H 1 UNK 0.2923 16 H2 -4.0917 1.0393 -0.1228 H 1 UNK 0.2923 17 H3 2.9127 0.5847 1.5808 H 1 UNK 0.2012 18 H4 1.6969 1.4146 0.7824 H 1 UNK 0.2012 19 H5 1.9918 -1.5721 0.8923 H 1 UNK 0.0698 20 H6 3.6291 -0.3677 -0.4678 H 1 UNK 0.0843 21 H7 2.3072 0.4862 -1.2619 H 1 UNK 0.0843 22 H8 0.1408 0.1733 -1.8014 H 1 UNK 0.0659 23 H9 0.0529 -1.4350 2.0813 H 1 UNK 0.0622 24 H10 -2.2418 -0.6885 2.3388 H 1 UNK 0.0655 25 H11 4.5546 1.7049 0.3090 H 1 UNK 0.0777 26 H12 3.5387 2.8295 1.1786 H 1 UNK 0.0777 27 H13 3.2830 2.5616 -0.5290 H 1 UNK 0.0777 @BOND 1 1 5 1 2 2 10 1 3 3 12 1 4 4 7 1 5 4 13 1 6 5 6 1 7 5 7 1 8 6 8 ar 9 6 9 ar 10 8 10 ar 11 9 11 ar 12 10 12 ar 13 11 12 ar 14 1 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBD00534 51 52 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.1175 1.1281 -0.4074 S.O2 1 UNK 0.0294 2 O 3.6898 0.2319 -1.3999 O.2 1 UNK -0.1582 3 O1 1.9971 1.9869 -0.7588 O.2 1 UNK -0.1582 4 N -1.6291 -3.1312 -0.4934 N.4 1 UNK 0.2296 5 N1 -4.1085 2.1539 -0.0160 N.4 1 UNK 0.2309 6 N2 4.3529 2.1086 0.2532 N.3 1 UNK -0.1976 7 C -2.2225 -1.1326 0.2684 C.3 1 UNK 0.0119 8 C1 -0.8023 -1.2165 0.2985 C.3 1 UNK 0.0101 9 C2 -3.0444 0.0212 0.6868 C.3 1 UNK -0.0044 10 C3 -0.4561 -2.4802 -0.1845 C.3 1 UNK -0.0193 11 C4 1.5575 -0.7511 0.5870 C.3 1 UNK -0.0195 12 C5 -3.3201 1.0097 -0.4609 C.3 1 UNK -0.0320 13 C6 0.2250 -0.3357 0.6914 C.3 1 UNK -0.0403 14 C7 -2.7021 -2.3250 -0.2229 C.3 1 UNK -0.0299 15 C8 2.6512 0.1765 1.0019 C.3 1 UNK 0.0845 16 C9 0.8715 -2.9091 -0.2945 C.3 1 UNK -0.0091 17 C10 1.8734 -2.0184 0.1012 C.3 1 UNK -0.0436 18 C11 -4.3148 3.0960 -1.1171 C.3 1 UNK -0.0433 19 C12 -3.4547 2.8230 1.1097 C.3 1 UNK -0.0433 20 C13 5.7186 1.5641 0.3574 C.3 1 UNK 0.0055 21 H -1.6986 -3.9829 0.0635 H 1 UNK 0.2016 22 H1 -1.6293 -3.3638 -1.4865 H 1 UNK 0.2016 23 H2 -5.0187 1.8134 0.2939 H 1 UNK 0.2028 24 H3 4.0600 2.3634 1.1964 H 1 UNK 0.1473 25 H4 -2.7765 -0.2726 0.5819 H 1 UNK 0.0359 26 H5 -0.7079 -0.2267 0.6937 H 1 UNK 0.0360 27 H6 -2.5304 0.5407 1.4684 H 1 UNK 0.0321 28 H7 -3.9887 -0.3602 1.0151 H 1 UNK 0.0321 29 H8 0.3485 -3.1477 -0.4125 H 1 UNK 0.0853 30 H9 0.9082 -1.5275 0.2398 H 1 UNK 0.0317 31 H10 -2.3860 1.3620 -0.8459 H 1 UNK 0.0814 32 H11 -3.8786 0.4952 -1.2147 H 1 UNK 0.0814 33 H12 0.0528 -0.0931 1.7192 H 1 UNK 0.0273 34 H13 0.1533 0.4684 -0.0109 H 1 UNK 0.0273 35 H14 -3.3324 -2.7910 0.5054 H 1 UNK 0.0817 36 H15 -3.2760 -2.1583 -1.1105 H 1 UNK 0.0817 37 H16 2.3033 0.8243 1.7792 H 1 UNK 0.0518 38 H17 3.4889 -0.3766 1.3723 H 1 UNK 0.0518 39 H18 1.0458 -3.1512 -1.3221 H 1 UNK 0.0320 40 H19 0.9503 -3.7284 0.3892 H 1 UNK 0.0320 41 H20 2.4296 -2.5095 0.8721 H 1 UNK 0.0270 42 H21 2.3703 -1.7993 -0.8207 H 1 UNK 0.0270 43 H22 -3.3681 3.4632 -1.4544 H 1 UNK 0.0777 44 H23 -4.9148 3.9147 -0.7784 H 1 UNK 0.0777 45 H24 -4.8124 2.5988 -1.9234 H 1 UNK 0.0777 46 H25 -2.4970 3.1868 0.8010 H 1 UNK 0.0777 47 H26 -3.3301 2.1284 1.9140 H 1 UNK 0.0777 48 H27 -4.0591 3.6430 1.4371 H 1 UNK 0.0777 49 H28 6.0656 1.2830 -0.6149 H 1 UNK 0.0405 50 H29 5.7125 0.7055 0.9959 H 1 UNK 0.0405 51 H30 6.3691 2.3085 0.7668 H 1 UNK 0.0405 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 15 1 5 4 10 1 6 4 14 1 7 5 12 1 8 5 18 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 9 1 13 7 14 1 14 8 10 1 15 8 13 1 16 9 12 1 17 10 16 1 18 11 13 1 19 11 15 1 20 11 17 1 21 16 17 1 22 4 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 18 45 1 47 19 46 1 48 19 47 1 49 19 48 1 50 20 49 1 51 20 50 1 52 20 51 1 @MOLECULE FDBD00535 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0224 -1.3931 1.4773 O.2 1 UNK -0.2118 2 O1 -2.3065 1.3803 -2.9133 O.2 1 UNK -0.2131 3 N 2.8516 0.2604 0.6228 N.4 1 UNK 0.2529 4 N1 5.2568 -0.1027 -0.9398 N.4 1 UNK 0.2405 5 N2 -0.7316 -0.1584 0.5209 N.ar 1 UNK -0.0942 6 N3 -2.6346 -0.5525 -1.7500 N.ar 1 UNK -0.1628 7 N4 -1.4506 -2.2860 1.3145 N.ar 1 UNK -0.1888 8 C 2.8530 -0.5608 -0.5940 C.3 1 UNK 0.0101 9 C1 3.8661 1.3172 0.5285 C.3 1 UNK 0.0101 10 C2 4.2412 -1.1588 -0.8471 C.3 1 UNK 0.0092 11 C3 5.2544 0.7191 0.2767 C.3 1 UNK 0.0092 12 C4 1.5276 0.8316 0.8620 C.3 1 UNK 0.0973 13 C5 6.5806 -0.6749 -1.1772 C.3 1 UNK -0.0427 14 C6 0.5759 -0.3389 1.0151 C.2 1 UNK 0.4415 15 C7 -1.3762 1.1124 0.4839 C.ar 1 UNK 0.2355 16 C8 -1.6023 -1.2924 0.3919 C.ar 1 UNK 0.3861 17 C9 -2.1355 1.5540 -0.6001 C.ar 1 UNK 0.1612 18 C10 -2.4975 -1.4380 -0.6692 C.ar 1 UNK 0.3024 19 C11 -1.2615 1.9615 1.6042 C.ar 1 UNK 0.0113 20 C12 -2.3175 0.7808 -1.8381 C.ar 1 UNK 0.4272 21 C13 -2.7322 2.8283 -0.5741 C.ar 1 UNK -0.0383 22 C14 -3.2312 -2.6319 -0.7626 C.ar 1 UNK 0.0199 23 C15 -1.8629 3.2203 1.6311 C.ar 1 UNK -0.0555 24 C16 -2.5964 3.6564 0.5373 C.ar 1 UNK -0.0605 25 C17 -3.0969 -3.6275 0.1923 C.ar 1 UNK -0.0369 26 C18 -2.1961 -3.4064 1.2071 C.ar 1 UNK 0.0345 27 H 3.0838 -0.3384 1.4152 H 1 UNK 0.2045 28 H1 5.0260 0.4962 -1.7325 H 1 UNK 0.2035 29 H2 -3.0154 -0.9467 -2.5678 H 1 UNK 0.4571 30 H3 2.5765 0.0489 -1.4287 H 1 UNK 0.0868 31 H4 2.1534 -1.3606 -0.4681 H 1 UNK 0.0868 32 H5 3.8832 1.8696 1.4447 H 1 UNK 0.0868 33 H6 3.6164 1.9598 -0.2897 H 1 UNK 0.0868 34 H7 4.4919 -1.8163 -0.0410 H 1 UNK 0.0868 35 H8 4.2193 -1.6947 -1.7730 H 1 UNK 0.0868 36 H9 5.9630 1.5130 0.1648 H 1 UNK 0.0868 37 H10 5.5163 0.0996 1.1089 H 1 UNK 0.0868 38 H11 1.2330 1.4418 0.0339 H 1 UNK 0.0964 39 H12 1.5246 1.4499 1.7352 H 1 UNK 0.0964 40 H13 6.8472 -1.3092 -0.3577 H 1 UNK 0.0778 41 H14 7.2989 0.1131 -1.2667 H 1 UNK 0.0778 42 H15 6.5648 -1.2475 -2.0810 H 1 UNK 0.0778 43 H16 -0.7200 1.6443 2.4234 H 1 UNK 0.0684 44 H17 -3.2769 3.1530 -1.3883 H 1 UNK 0.0629 45 H18 -3.8796 -2.7699 -1.5535 H 1 UNK 0.0687 46 H19 -1.7624 3.8247 2.4616 H 1 UNK 0.0620 47 H20 -3.0387 4.5888 0.5472 H 1 UNK 0.0618 48 H21 -3.6495 -4.4977 0.1436 H 1 UNK 0.0635 49 H22 -2.0835 -4.1375 1.9267 H 1 UNK 0.0832 @BOND 1 1 14 2 2 2 20 2 3 3 8 1 4 3 9 1 5 3 12 1 6 4 10 1 7 4 11 1 8 4 13 1 9 5 14 am 10 5 15 ar 11 5 16 ar 12 6 18 ar 13 6 20 ar 14 7 16 ar 15 7 26 ar 16 8 10 1 17 9 11 1 18 12 14 1 19 15 17 ar 20 15 19 ar 21 16 18 ar 22 17 20 ar 23 17 21 ar 24 18 22 ar 25 19 23 ar 26 21 24 ar 27 22 25 ar 28 23 24 ar 29 25 26 ar 30 3 27 1 31 4 28 1 32 6 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 13 42 1 46 19 43 1 47 21 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 26 49 1 @MOLECULE FDBD00536 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.2677 -2.0984 -1.6772 S.3 1 UNK -0.1308 2 S1 -5.7972 -2.3528 0.1605 S.2 1 UNK -0.0604 3 O 1.5340 0.2225 2.3431 O.2 1 UNK -0.2731 4 O1 4.6350 -0.1624 1.8941 O.co2 1 UNK -0.5433 5 O2 4.5751 1.4208 0.2448 O.co2 1 UNK -0.5433 6 O3 -1.6561 -0.0409 2.3015 O.2 1 UNK -0.2683 7 O4 -1.4479 1.9893 -0.0332 O.2 1 UNK -0.3872 8 O5 -0.0579 5.1208 -1.0733 O.co2 1 UNK -0.5462 9 O6 0.7858 3.5080 0.2959 O.co2 1 UNK -0.5462 10 N 2.3244 -1.0514 0.5215 N.am 1 UNK -0.2531 11 N1 -0.7414 -1.0612 0.3955 N.am 1 UNK -0.2963 12 N2 -2.6759 1.3767 -0.3190 N.2 1 UNK -0.0773 13 N3 -5.0331 -0.0475 -0.7249 N.ar 1 UNK -0.2233 14 N4 -7.1849 -0.7317 -1.4264 N.pl3 1 UNK -0.3375 15 C 1.5565 -2.2103 0.1024 C.3 1 UNK 0.1041 16 C1 0.4316 -1.6758 1.0149 C.3 1 UNK 0.1286 17 C2 1.4887 -0.6447 1.5023 C.2 1 UNK 0.2438 18 C3 3.5056 -0.6827 -0.0415 C.2 1 UNK 0.0638 19 C4 3.0496 -2.1351 -2.0780 C.3 1 UNK 0.0224 20 C5 3.9048 -1.1940 -1.2315 C.2 1 UNK -0.0149 21 C6 4.2928 0.3269 0.6870 C.2 1 UNK 0.0862 22 C7 -1.6577 -0.3095 1.1110 C.2 1 UNK 0.2684 23 C8 5.1772 -0.9029 -1.8655 C.2 1 UNK -0.0631 24 C9 -2.7822 0.2174 0.2574 C.2 1 UNK 0.1898 25 C10 6.3164 -0.8066 -1.1910 C.2 1 UNK -0.0984 26 C11 -4.0157 -0.5511 0.0620 C.ar 1 UNK 0.1067 27 C12 -4.2465 -1.7880 0.6268 C.ar 1 UNK 0.0067 28 C13 -6.0226 -0.9126 -0.7449 C.ar 1 UNK 0.1562 29 C14 -1.4154 3.2427 -0.6980 C.3 1 UNK 0.1569 30 C15 -0.1106 3.9346 -0.4165 C.2 1 UNK 0.0816 31 H -0.8856 -1.1871 -0.5702 H 1 UNK 0.1499 32 H1 -7.8853 -1.4229 -1.3972 H 1 UNK 0.1442 33 H2 -7.3262 0.0905 -1.9491 H 1 UNK 0.1442 34 H3 1.8611 -3.2321 0.1918 H 1 UNK 0.0644 35 H4 -0.1159 -2.3419 1.6485 H 1 UNK 0.0622 36 H5 3.1674 -1.8615 -3.1057 H 1 UNK 0.0426 37 H6 3.3897 -3.1280 -1.8699 H 1 UNK 0.0426 38 H7 5.1974 -0.7644 -2.8880 H 1 UNK 0.0615 39 H8 6.3232 -0.9409 -0.1678 H 1 UNK 0.0535 40 H9 7.1953 -0.5975 -1.6898 H 1 UNK 0.0535 41 H10 -3.5869 -2.2959 1.2367 H 1 UNK 0.0716 42 H11 -2.2229 3.8514 -0.3483 H 1 UNK 0.0787 43 H12 -1.5122 3.0862 -1.7521 H 1 UNK 0.0787 @BOND 1 1 15 1 2 1 19 1 3 2 27 ar 4 2 28 ar 5 3 17 2 6 4 21 ar 7 5 21 ar 8 6 22 2 9 7 12 1 10 7 29 1 11 8 30 ar 12 9 30 ar 13 10 15 1 14 10 17 am 15 10 18 1 16 11 16 1 17 11 22 am 18 12 24 2 19 13 26 ar 20 13 28 ar 21 14 28 1 22 15 16 1 23 16 17 1 24 18 20 2 25 18 21 1 26 19 20 1 27 20 23 1 28 22 24 1 29 23 25 2 30 24 26 1 31 26 27 ar 32 29 30 1 33 11 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 19 36 1 39 19 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 27 41 1 44 29 42 1 45 29 43 1 @MOLECULE FDBD00537 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.2498 -2.8279 -0.1742 Cl 1 UNK -0.0835 2 S 0.3928 2.0876 0.1512 S.O2 1 UNK 0.0756 3 O 0.2245 2.6187 -1.1877 O.2 1 UNK -0.1499 4 O1 0.8819 2.9342 1.2221 O.2 1 UNK -0.1499 5 O2 -1.8268 0.6013 -1.4333 O.2 1 UNK -0.2512 6 N -1.0584 1.3325 0.6475 N.am 1 UNK -0.1693 7 N1 -3.0756 0.1610 0.4616 N.am 1 UNK -0.2982 8 C -4.1500 -0.5466 -0.1941 C.3 1 UNK 0.0128 9 C1 1.4824 0.6989 0.0592 C.ar 1 UNK 0.1087 10 C2 -3.8887 -2.0454 -0.2830 C.3 1 UNK -0.0402 11 C3 -1.9921 0.6815 -0.2198 C.2 1 UNK 0.3189 12 C4 1.5900 0.0020 -1.1318 C.ar 1 UNK -0.0337 13 C5 2.2081 0.3339 1.1801 C.ar 1 UNK -0.0337 14 C6 -3.7448 -2.6996 1.0838 C.3 1 UNK -0.0639 15 C7 2.4498 -1.0939 -1.2043 C.ar 1 UNK -0.0415 16 C8 3.0680 -0.7621 1.1075 C.ar 1 UNK -0.0415 17 C9 3.1889 -1.4760 -0.0846 C.ar 1 UNK 0.0411 18 H -1.2691 1.3467 1.6091 H 1 UNK 0.1781 19 H1 -3.1169 0.2779 1.4383 H 1 UNK 0.1503 20 H2 -4.2633 -0.1581 -1.1846 H 1 UNK 0.0462 21 H3 -5.0373 -0.4038 0.3867 H 1 UNK 0.0462 22 H4 -2.9855 -2.2031 -0.8346 H 1 UNK 0.0278 23 H5 -4.7318 -2.4919 -0.7674 H 1 UNK 0.0278 24 H6 1.0405 0.2899 -1.9565 H 1 UNK 0.0638 25 H7 2.1141 0.8664 2.0591 H 1 UNK 0.0638 26 H8 -2.9075 -2.2742 1.5965 H 1 UNK 0.0230 27 H9 -3.5912 -3.7514 0.9614 H 1 UNK 0.0230 28 H10 -4.6345 -2.5331 1.6544 H 1 UNK 0.0230 29 H11 2.5392 -1.6221 -2.0864 H 1 UNK 0.0633 30 H12 3.6147 -1.0447 1.9359 H 1 UNK 0.0633 @BOND 1 1 17 1 2 2 3 2 3 2 4 2 4 2 6 1 5 2 9 1 6 5 11 2 7 6 11 am 8 7 8 1 9 7 11 am 10 8 10 1 11 9 12 ar 12 9 13 ar 13 10 14 1 14 12 15 ar 15 13 16 ar 16 15 17 ar 17 16 17 ar 18 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 12 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 16 30 1 @MOLECULE FDBD00538 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.5115 -3.7894 1.5532 F 1 UNK -0.2055 2 F1 2.3507 -2.6331 -2.4449 F 1 UNK -0.1659 3 F2 4.5021 -2.4719 -2.2218 F 1 UNK -0.1659 4 F3 3.2877 -3.1615 -0.5550 F 1 UNK -0.1659 5 F4 4.6666 2.8550 1.5978 F 1 UNK -0.1659 6 F5 5.0042 0.8755 2.4172 F 1 UNK -0.1659 7 F6 6.2041 1.5758 0.7444 F 1 UNK -0.1659 8 O -1.5360 3.1742 0.0742 O.3 1 UNK -0.3409 9 O1 -0.4030 1.4876 -1.1300 O.3 1 UNK -0.3385 10 O2 -8.3371 -0.6166 0.0097 O.2 1 UNK -0.1732 11 N -2.9240 0.6741 0.3204 N.4 1 UNK 0.2545 12 N1 -5.0871 -0.6454 -0.9768 N.ar 1 UNK -0.0326 13 N2 -6.2169 -0.3618 0.9449 N.ar 1 UNK -0.1032 14 N3 -6.4056 -0.7586 -1.2725 N.ar 1 UNK 0.0473 15 C -1.5915 0.8884 0.9434 C.3 1 UNK 0.0578 16 C1 -0.7873 1.9579 0.1604 C.3 1 UNK 0.2078 17 C2 -3.6286 1.9635 0.1916 C.3 1 UNK -0.0064 18 C3 -2.7885 2.9729 -0.5770 C.3 1 UNK 0.0907 19 C4 -0.7542 -0.3753 1.1081 C.ar 1 UNK 0.0053 20 C5 -3.7613 -0.2434 1.1045 C.3 1 UNK 0.0758 21 C6 0.8166 2.0776 -1.5514 C.3 1 UNK 0.0841 22 C7 -5.0412 -0.4056 0.3639 C.ar 1 UNK 0.3539 23 C8 -0.8168 -1.3752 0.1433 C.ar 1 UNK -0.0504 24 C9 0.0666 -0.5181 2.2222 C.ar 1 UNK -0.0504 25 C10 1.9717 1.2338 -1.0675 C.ar 1 UNK -0.0180 26 C11 0.8112 2.2254 -3.0688 C.3 1 UNK -0.0344 27 C12 -0.0502 -2.5308 0.2941 C.ar 1 UNK -0.0260 28 C13 0.8333 -1.6736 2.3728 C.ar 1 UNK -0.0260 29 C14 2.8794 1.7753 -0.1715 C.ar 1 UNK -0.0445 30 C15 2.1024 -0.0663 -1.5284 C.ar 1 UNK -0.0445 31 C16 0.7749 -2.6800 1.4089 C.ar 1 UNK 0.1234 32 C17 3.9463 0.9959 0.2755 C.ar 1 UNK 0.0557 33 C18 3.1694 -0.8458 -1.0814 C.ar 1 UNK 0.0557 34 C19 4.0914 -0.3146 -0.1796 C.ar 1 UNK -0.0385 35 C20 -7.1174 -0.5822 -0.0956 C.ar 1 UNK 0.6143 36 C21 3.3243 -2.2472 -1.5678 C.3 1 UNK 0.4174 37 C22 4.9323 1.5638 1.2397 C.3 1 UNK 0.4174 38 H -2.7637 0.2570 -0.5965 H 1 UNK 0.2049 39 H1 -4.3265 -0.7203 -1.5973 H 1 UNK 0.3889 40 H2 -6.4168 -0.2085 1.8966 H 1 UNK 0.3079 41 H3 -6.7885 -0.9343 -2.1623 H 1 UNK 0.5098 42 H4 -1.7998 1.2323 1.9350 H 1 UNK 0.0955 43 H5 0.1161 2.1562 0.6984 H 1 UNK 0.0974 44 H6 -3.8317 2.3498 1.1686 H 1 UNK 0.0837 45 H7 -4.5396 1.8006 -0.3455 H 1 UNK 0.0837 46 H8 -2.6162 2.6070 -1.5676 H 1 UNK 0.0614 47 H9 -3.3137 3.9043 -0.6158 H 1 UNK 0.0614 48 H10 -3.9478 0.1677 2.0746 H 1 UNK 0.0943 49 H11 -3.2741 -1.1870 1.2356 H 1 UNK 0.0943 50 H12 0.9260 3.0552 -1.1305 H 1 UNK 0.0644 51 H13 -1.4279 -1.2626 -0.6807 H 1 UNK 0.0623 52 H14 0.1081 0.2277 2.9343 H 1 UNK 0.0623 53 H15 0.7028 1.2616 -3.5206 H 1 UNK 0.0258 54 H16 1.7322 2.6672 -3.3874 H 1 UNK 0.0258 55 H17 -0.0052 2.8512 -3.3633 H 1 UNK 0.0258 56 H18 -0.0935 -3.2754 -0.4191 H 1 UNK 0.0646 57 H19 1.4438 -1.7839 3.1975 H 1 UNK 0.0646 58 H20 2.7672 2.7455 0.1618 H 1 UNK 0.0627 59 H21 1.4173 -0.4541 -2.1957 H 1 UNK 0.0627 60 H22 4.8809 -0.8912 0.1509 H 1 UNK 0.0629 @BOND 1 1 31 1 2 2 36 1 3 3 36 1 4 4 36 1 5 5 37 1 6 6 37 1 7 7 37 1 8 8 16 1 9 8 18 1 10 9 16 1 11 9 21 1 12 10 35 2 13 11 15 1 14 11 17 1 15 11 20 1 16 12 14 ar 17 12 22 ar 18 13 22 ar 19 13 35 ar 20 14 35 ar 21 15 16 1 22 15 19 1 23 17 18 1 24 19 23 ar 25 19 24 ar 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 ar 30 24 28 ar 31 25 29 ar 32 25 30 ar 33 27 31 ar 34 28 31 ar 35 29 32 ar 36 30 33 ar 37 32 34 ar 38 32 37 1 39 33 34 ar 40 33 36 1 41 11 38 1 42 12 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 23 51 1 55 24 52 1 56 26 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 34 60 1 @MOLECULE FDBD00539 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6725 0.0324 0.9003 O.3 1 UNK -0.4836 2 O1 -3.2431 -1.9103 -0.6935 O.3 1 UNK -0.3876 3 O2 -2.2389 2.8183 0.6310 O.3 1 UNK -0.4914 4 N 3.4833 -0.2391 -0.1336 N.4 1 UNK 0.2364 5 C 0.3678 -1.1090 0.1847 C.3 1 UNK 0.0595 6 C1 -0.8400 -1.1236 1.1761 C.3 1 UNK 0.1163 7 C2 0.4182 0.3718 -0.0312 C.ar 1 UNK 0.0197 8 C3 1.6207 -1.6815 0.8795 C.3 1 UNK 0.0041 9 C4 -1.6812 -2.4007 1.1012 C.3 1 UNK 0.0151 10 C5 0.0596 -1.8334 -1.1121 C.2 1 UNK -0.0713 11 C6 -0.7865 0.9391 0.3755 C.ar 1 UNK 0.1669 12 C7 2.9436 -1.5775 0.1040 C.3 1 UNK -0.0306 13 C8 1.4218 1.1578 -0.5844 C.ar 1 UNK 0.0049 14 C9 -2.1379 -2.7293 -0.3227 C.3 1 UNK 0.0768 15 C10 2.7203 0.5769 -1.0803 C.3 1 UNK -0.0058 16 C11 -1.0603 -2.5335 -1.3400 C.2 1 UNK -0.0588 17 C12 -1.0551 2.2862 0.2377 C.ar 1 UNK 0.1618 18 C13 1.1629 2.5331 -0.7213 C.ar 1 UNK -0.0496 19 C14 -0.0611 3.0899 -0.3146 C.ar 1 UNK -0.0158 20 C15 3.8691 0.4715 1.0789 C.3 1 UNK -0.0428 21 C16 -3.2908 2.8610 -0.3354 C.3 1 UNK 0.0790 22 H -3.9579 -2.0198 -0.0470 H 1 UNK 0.2102 23 H1 4.3603 -0.4210 -0.6216 H 1 UNK 0.2034 24 H2 -0.4419 -1.0917 2.1688 H 1 UNK 0.0746 25 H3 1.4391 -2.7177 1.0747 H 1 UNK 0.0330 26 H4 1.7579 -1.0814 1.7547 H 1 UNK 0.0330 27 H5 -2.5470 -2.2761 1.7175 H 1 UNK 0.0329 28 H6 -1.0673 -3.2103 1.4369 H 1 UNK 0.0329 29 H7 0.7590 -1.7838 -1.8694 H 1 UNK 0.0580 30 H8 3.6802 -2.1276 0.6514 H 1 UNK 0.0815 31 H9 2.7191 -1.9580 -0.8705 H 1 UNK 0.0815 32 H10 -2.4115 -3.7637 -0.3106 H 1 UNK 0.0639 33 H11 2.4977 -0.0353 -1.9291 H 1 UNK 0.0867 34 H12 3.3437 1.4216 -1.2874 H 1 UNK 0.0867 35 H13 -1.1858 -2.9617 -2.2706 H 1 UNK 0.0595 36 H14 1.8866 3.1457 -1.1287 H 1 UNK 0.0623 37 H15 -0.2249 4.1027 -0.4261 H 1 UNK 0.0655 38 H16 2.9947 0.7006 1.6515 H 1 UNK 0.0778 39 H17 4.3712 1.3791 0.8160 H 1 UNK 0.0778 40 H18 4.5246 -0.1435 1.6594 H 1 UNK 0.0778 41 H19 -4.1613 3.3014 0.1041 H 1 UNK 0.0660 42 H20 -3.5187 1.8668 -0.6587 H 1 UNK 0.0660 43 H21 -2.9801 3.4468 -1.1752 H 1 UNK 0.0660 @BOND 1 1 6 1 2 1 11 1 3 2 14 1 4 3 17 1 5 3 21 1 6 4 12 1 7 4 15 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 10 1 13 6 9 1 14 7 11 ar 15 7 13 ar 16 8 12 1 17 9 14 1 18 10 16 2 19 11 17 ar 20 13 15 1 21 13 18 ar 22 14 16 1 23 17 19 ar 24 18 19 ar 25 2 22 1 26 4 23 1 27 6 24 1 28 8 25 1 29 8 26 1 30 9 27 1 31 9 28 1 32 10 29 1 33 12 30 1 34 12 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 21 43 1 @MOLECULE FDBD00540 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4149 1.5128 -0.8051 O.3 1 UNK -0.4867 2 N 6.6414 0.4006 0.5872 N.4 1 UNK 0.2333 3 C -1.9845 0.1903 -0.0889 C.2 1 UNK -0.0070 4 C1 -2.3785 -1.1237 0.0086 C.2 1 UNK -0.0322 5 C2 -0.5839 0.5343 -0.2748 C.ar 1 UNK -0.0168 6 C3 -3.8113 -1.5727 0.2550 C.3 1 UNK -0.0294 7 C4 -3.0280 1.2652 -0.0040 C.ar 1 UNK -0.0170 8 C5 -1.4164 -2.2520 -0.0644 C.ar 1 UNK -0.0213 9 C6 -0.0588 0.6500 -1.5619 C.ar 1 UNK -0.0506 10 C7 0.2350 0.7474 0.8342 C.ar 1 UNK -0.0506 11 C8 -4.1376 -1.7114 1.7372 C.3 1 UNK -0.0612 12 C9 2.0945 1.1901 -0.6299 C.ar 1 UNK 0.1208 13 C10 1.2849 0.9788 -1.7400 C.ar 1 UNK -0.0194 14 C11 1.5789 1.0766 0.6560 C.ar 1 UNK -0.0194 15 C12 -3.6282 1.6837 -1.1652 C.ar 1 UNK -0.0540 16 C13 -3.3337 1.7803 1.2308 C.ar 1 UNK -0.0540 17 C14 -0.8394 -2.7135 1.1012 C.ar 1 UNK -0.0543 18 C15 -1.1283 -2.8047 -1.2958 C.ar 1 UNK -0.0543 19 C16 5.6728 0.8210 -0.4248 C.3 1 UNK 0.0026 20 C17 4.3177 1.0919 0.2092 C.3 1 UNK 0.1291 21 C18 -4.5980 2.6831 -1.0862 C.ar 1 UNK -0.0612 22 C19 -4.3038 2.7795 1.3099 C.ar 1 UNK -0.0612 23 C20 0.0647 -3.7736 1.0324 C.ar 1 UNK -0.0612 24 C21 -0.2242 -3.8649 -1.3645 C.ar 1 UNK -0.0612 25 C22 -4.9360 3.2309 0.1514 C.ar 1 UNK -0.0617 26 C23 0.3721 -4.3493 -0.2004 C.ar 1 UNK -0.0617 27 C24 7.9381 0.1247 -0.0299 C.3 1 UNK -0.0432 28 C25 6.7756 1.4246 1.6226 C.3 1 UNK -0.0432 29 H 6.3020 -0.4569 1.0229 H 1 UNK 0.2029 30 H1 -3.9590 -2.5209 -0.2182 H 1 UNK 0.0311 31 H2 -4.4589 -0.8233 -0.1497 H 1 UNK 0.0311 32 H3 -0.6646 0.4923 -2.3824 H 1 UNK 0.0625 33 H4 -0.1533 0.6615 1.7865 H 1 UNK 0.0625 34 H5 -3.5050 -2.4560 2.1735 H 1 UNK 0.0233 35 H6 -5.1612 -2.0015 1.8514 H 1 UNK 0.0233 36 H7 -3.9757 -0.7741 2.2273 H 1 UNK 0.0233 37 H8 1.6761 1.0648 -2.6911 H 1 UNK 0.0654 38 H9 2.1871 1.2350 1.4746 H 1 UNK 0.0654 39 H10 -3.3685 1.2693 -2.0740 H 1 UNK 0.0624 40 H11 -2.8577 1.4369 2.0797 H 1 UNK 0.0624 41 H12 -1.0729 -2.2814 2.0088 H 1 UNK 0.0624 42 H13 -1.5744 -2.4396 -2.1518 H 1 UNK 0.0624 43 H14 5.5701 0.0466 -1.1560 H 1 UNK 0.0848 44 H15 6.0239 1.7211 -0.8846 H 1 UNK 0.0848 45 H16 3.9507 0.1984 0.6695 H 1 UNK 0.0751 46 H17 4.4100 1.8546 0.9540 H 1 UNK 0.0751 47 H18 -5.0655 3.0173 -1.9434 H 1 UNK 0.0618 48 H19 -4.5538 3.1847 2.2255 H 1 UNK 0.0618 49 H20 0.5062 -4.1320 1.8936 H 1 UNK 0.0618 50 H21 0.0034 -4.2907 -2.2766 H 1 UNK 0.0618 51 H22 -5.6538 3.9701 0.2098 H 1 UNK 0.0618 52 H23 1.0408 -5.1337 -0.2511 H 1 UNK 0.0618 53 H24 8.3096 1.0151 -0.4926 H 1 UNK 0.0777 54 H25 7.8257 -0.6410 -0.7688 H 1 UNK 0.0777 55 H26 8.6278 -0.2019 0.7201 H 1 UNK 0.0777 56 H27 7.1313 2.3326 1.1823 H 1 UNK 0.0777 57 H28 7.4706 1.0921 2.3651 H 1 UNK 0.0777 58 H29 5.8231 1.5983 2.0780 H 1 UNK 0.0777 @BOND 1 1 12 1 2 1 20 1 3 2 19 1 4 2 27 1 5 2 28 1 6 3 4 2 7 3 5 1 8 3 7 1 9 4 6 1 10 4 8 1 11 5 9 ar 12 5 10 ar 13 6 11 1 14 7 15 ar 15 7 16 ar 16 8 17 ar 17 8 18 ar 18 9 13 ar 19 10 14 ar 20 12 13 ar 21 12 14 ar 22 15 21 ar 23 16 22 ar 24 17 23 ar 25 18 24 ar 26 19 20 1 27 21 25 ar 28 22 25 ar 29 23 26 ar 30 24 26 ar 31 2 29 1 32 6 30 1 33 6 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 11 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 28 57 1 60 28 58 1 @MOLECULE FDBD00541 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0384 0.5677 -0.0007 O.3 1 UNK -0.4564 2 O1 -1.2881 2.4489 0.0007 O.2 1 UNK -0.2450 3 C 2.4257 0.4999 0.0004 C.ar 1 UNK -0.0103 4 C1 1.2139 1.3848 0.0007 C.3 1 UNK 0.1178 5 C2 -2.2785 0.2801 -0.0006 C.ar 1 UNK 0.0590 6 C3 2.9810 0.0929 1.2083 C.ar 1 UNK -0.0554 7 C4 2.9820 0.0951 -1.2077 C.ar 1 UNK -0.0554 8 C5 -1.1662 1.2167 -0.0005 C.2 1 UNK 0.3395 9 C6 4.1074 -0.7297 1.2080 C.ar 1 UNK -0.0614 10 C7 4.1084 -0.7276 -1.2079 C.ar 1 UNK -0.0614 11 C8 -3.5899 0.7551 0.0007 C.ar 1 UNK -0.0478 12 C9 -2.0342 -1.0932 -0.0014 C.ar 1 UNK -0.0478 13 C10 4.6711 -1.1399 -0.0001 C.ar 1 UNK -0.0617 14 C11 -4.6571 -0.1431 0.0010 C.ar 1 UNK -0.0610 15 C12 -3.1013 -1.9914 -0.0010 C.ar 1 UNK -0.0610 16 C13 -4.4127 -1.5163 0.0002 C.ar 1 UNK -0.0617 17 H 1.2207 2.0016 0.8750 H 1 UNK 0.0749 18 H1 1.2216 2.0076 -0.8694 H 1 UNK 0.0749 19 H2 2.5619 0.3979 2.1007 H 1 UNK 0.0621 20 H3 2.5637 0.4018 -2.0999 H 1 UNK 0.0621 21 H4 4.5237 -1.0348 2.1016 H 1 UNK 0.0618 22 H5 4.5254 -1.0312 -2.1017 H 1 UNK 0.0618 23 H6 -3.7707 1.7711 0.0014 H 1 UNK 0.0626 24 H7 -1.0639 -1.4447 -0.0023 H 1 UNK 0.0626 25 H8 5.5046 -1.7485 -0.0003 H 1 UNK 0.0618 26 H9 -5.6274 0.2084 0.0018 H 1 UNK 0.0618 27 H10 -2.9206 -3.0074 -0.0016 H 1 UNK 0.0618 28 H11 -5.2022 -2.1809 0.0005 H 1 UNK 0.0618 @BOND 1 1 4 1 2 1 8 1 3 2 8 2 4 3 4 1 5 3 6 ar 6 3 7 ar 7 5 8 1 8 5 11 ar 9 5 12 ar 10 6 9 ar 11 7 10 ar 12 9 13 ar 13 10 13 ar 14 11 14 ar 15 12 15 ar 16 14 16 ar 17 15 16 ar 18 4 17 1 19 4 18 1 20 6 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 16 28 1 @MOLECULE FDBD00542 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.0015 0.9621 0.2076 P.3 1 UNK 0.5158 2 F -0.0103 0.9498 -1.3634 F 1 UNK -0.1326 3 O -0.9060 -0.3130 0.6213 O.3 1 UNK -0.2806 4 O1 1.5077 0.5354 0.6009 O.3 1 UNK -0.2806 5 O2 -0.4523 2.2860 0.7502 O.2 1 UNK -0.2226 6 C -2.2708 -0.3142 0.2423 C.3 1 UNK 0.0647 7 C1 2.0190 -0.7001 0.1322 C.3 1 UNK 0.0647 8 C2 -2.3695 -0.2317 -1.2735 C.3 1 UNK -0.0384 9 C3 -2.9406 -1.5668 0.7865 C.3 1 UNK -0.0384 10 C4 2.0029 -0.7039 -1.3889 C.3 1 UNK -0.0384 11 C5 3.4215 -0.9036 0.6848 C.3 1 UNK -0.0384 12 H -2.7771 0.5346 0.6522 H 1 UNK 0.0596 13 H1 1.4107 -1.5129 0.4701 H 1 UNK 0.0596 14 H2 -1.8697 -1.0713 -1.7097 H 1 UNK 0.0255 15 H3 -1.9091 0.6729 -1.6122 H 1 UNK 0.0255 16 H4 -3.3991 -0.2387 -1.5648 H 1 UNK 0.0255 17 H5 -2.4522 -2.4329 0.3911 H 1 UNK 0.0255 18 H6 -3.9707 -1.5749 0.4970 H 1 UNK 0.0255 19 H7 -2.8701 -1.5738 1.8542 H 1 UNK 0.0255 20 H8 2.6054 0.1015 -1.7540 H 1 UNK 0.0255 21 H9 0.9978 -0.5829 -1.7353 H 1 UNK 0.0255 22 H10 2.3942 -1.6330 -1.7474 H 1 UNK 0.0255 23 H11 4.0522 -0.1022 0.3610 H 1 UNK 0.0255 24 H12 3.8140 -1.8329 0.3281 H 1 UNK 0.0255 25 H13 3.3848 -0.9189 1.7541 H 1 UNK 0.0255 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 2 5 3 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 6 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 11 25 1 @MOLECULE FDBD00543 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3216 3.3613 -1.2679 Cl 1 UNK -0.0573 2 O 1.1947 3.3311 1.0922 O.3 1 UNK -0.3843 3 N 2.8016 0.5727 0.8904 N.4 1 UNK -0.1750 4 N1 4.0016 0.6993 -0.9739 N.4 1 UNK -0.2914 5 N2 -2.9405 1.6371 -1.6707 N.3 1 UNK -0.5633 6 N3 -2.5284 -0.4397 -2.4738 N.3 1 UNK -0.1550 7 N4 -2.1283 1.6149 -2.7369 N.3 1 UNK -0.3597 8 N5 -1.8563 0.4054 -3.2459 N.3 1 UNK -0.0878 9 C 3.4160 -0.0809 -0.1197 C.3 1 UNK 0.2597 10 C1 3.3934 -1.5864 -0.2022 C.3 1 UNK 0.0503 11 C2 2.0674 -0.0054 1.9929 C.3 1 UNK 0.1779 12 C3 4.7765 -2.1515 -0.5375 C.3 1 UNK -0.0422 13 C4 3.0093 1.9049 0.6689 C.3 1 UNK 0.2462 14 C5 0.6093 -0.1665 1.6574 C.3 1 UNK 0.0173 15 C6 4.7395 -3.6751 -0.6547 C.3 1 UNK -0.0554 16 C7 3.7522 1.9582 -0.4869 C.3 1 UNK 0.1810 17 C8 2.4915 2.9604 1.5595 C.3 1 UNK 0.1316 18 C9 0.1681 -1.3458 1.0726 C.3 1 UNK -0.0520 19 C10 -0.2752 0.8662 1.9370 C.3 1 UNK -0.0520 20 C11 -2.0807 -0.4637 1.0381 C.3 1 UNK -0.0173 21 C12 -1.1834 -1.4951 0.7614 C.3 1 UNK -0.0536 22 C13 -1.6267 0.7170 1.6259 C.3 1 UNK -0.0536 23 C14 6.1016 -4.2387 -1.0270 C.3 1 UNK -0.0653 24 C15 -3.4828 -0.6190 0.7160 C.3 1 UNK -0.0104 25 C16 -3.9999 -0.2386 -0.5248 C.3 1 UNK -0.0111 26 C17 -4.3317 -1.1660 1.6812 C.3 1 UNK -0.0535 27 C18 -5.3576 -0.4041 -0.7985 C.3 1 UNK -0.0537 28 C19 -5.6894 -1.3314 1.4075 C.3 1 UNK -0.0611 29 C20 -3.1609 0.3296 -1.5483 C.3 1 UNK 0.0027 30 C21 -6.2024 -0.9504 0.1677 C.3 1 UNK -0.0612 31 H 0.8317 4.0261 1.6632 H 1 UNK 0.2101 32 H1 4.5060 0.4481 -1.7812 H 1 UNK 0.1721 33 H2 -1.7535 2.4391 -3.1235 H 1 UNK 0.1651 34 H3 2.7029 -1.8824 -0.9641 H 1 UNK 0.0389 35 H4 3.0964 -1.9702 0.7514 H 1 UNK 0.0389 36 H5 2.1597 0.6339 2.8459 H 1 UNK 0.1086 37 H6 2.4747 -0.9734 2.1979 H 1 UNK 0.1086 38 H7 5.4621 -1.8779 0.2371 H 1 UNK 0.0271 39 H8 5.0878 -1.7475 -1.4781 H 1 UNK 0.0271 40 H9 4.0320 -3.9487 -1.4093 H 1 UNK 0.0263 41 H10 4.4578 -4.0781 0.2956 H 1 UNK 0.0263 42 H11 2.4250 2.5905 2.5613 H 1 UNK 0.0669 43 H12 3.1459 3.8070 1.5541 H 1 UNK 0.0669 44 H13 0.8353 -2.1065 0.8696 H 1 UNK 0.0623 45 H14 0.0648 1.7381 2.3719 H 1 UNK 0.0623 46 H15 -1.5194 -2.3686 0.3265 H 1 UNK 0.0624 47 H16 -2.2907 1.4801 1.8306 H 1 UNK 0.0624 48 H17 6.4022 -3.8472 -1.9764 H 1 UNK 0.0230 49 H18 6.0428 -5.3056 -1.0836 H 1 UNK 0.0230 50 H19 6.8184 -3.9599 -0.2831 H 1 UNK 0.0230 51 H20 -3.9534 -1.4484 2.5989 H 1 UNK 0.0624 52 H21 -5.7371 -0.1223 -1.7159 H 1 UNK 0.0624 53 H22 -6.3144 -1.7357 2.1223 H 1 UNK 0.0618 54 H23 -7.2069 -1.0727 -0.0348 H 1 UNK 0.0618 @BOND 1 1 16 1 2 2 17 1 3 3 9 1 4 3 11 1 5 3 13 1 6 4 9 1 7 4 16 1 8 5 7 1 9 5 29 1 10 6 8 1 11 6 29 1 12 7 8 1 13 9 10 1 14 10 12 1 15 11 14 1 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 1 20 14 19 1 21 15 23 1 22 18 21 1 23 19 22 1 24 20 21 1 25 20 22 1 26 20 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 25 29 1 31 26 28 1 32 27 30 1 33 28 30 1 34 2 31 1 35 4 32 1 36 7 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 21 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 30 54 1 @MOLECULE FDBD00544 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 S 3.6461 -4.5916 -0.6121 S.3 1 UNK -0.0857 2 S1 8.7056 -0.8241 -0.2753 S.3 1 UNK -0.1285 3 N 1.9993 2.5261 -0.0269 N.4 1 UNK 0.2353 4 N1 3.6455 -1.5280 -0.5153 N.pl3 1 UNK -0.2981 5 C 3.4419 2.2492 -0.1740 C.3 1 UNK -0.0197 6 C1 4.2504 3.1880 0.7445 C.3 1 UNK -0.0094 7 C2 3.7657 0.7991 0.2354 C.3 1 UNK 0.0064 8 C3 3.9413 4.6569 0.3980 C.3 1 UNK -0.0432 9 C4 1.6823 3.9150 -0.3995 C.3 1 UNK -0.0319 10 C5 2.4255 4.8998 0.5235 C.3 1 UNK -0.0123 11 C6 3.5685 -0.1459 -0.9651 C.3 1 UNK 0.0224 12 C7 1.1909 1.6416 -0.8800 C.3 1 UNK -0.0428 13 C8 4.8637 -2.1233 -0.4628 C.ar 1 UNK 0.0489 14 C9 2.5073 -2.1350 -0.0939 C.ar 1 UNK 0.0479 15 C10 5.0246 -3.5128 -0.4051 C.ar 1 UNK 0.0342 16 C11 2.3850 -3.5260 0.0058 C.ar 1 UNK 0.0341 17 C12 6.0094 -1.3202 -0.4607 C.ar 1 UNK -0.0258 18 C13 1.4091 -1.3437 0.2612 C.ar 1 UNK -0.0393 19 C14 6.2927 -4.0674 -0.2113 C.ar 1 UNK -0.0451 20 C15 1.2405 -4.0927 0.5734 C.ar 1 UNK -0.0462 21 C16 7.2819 -1.8728 -0.3035 C.ar 1 UNK 0.0094 22 C17 0.2457 -1.9072 0.7897 C.ar 1 UNK -0.0599 23 C18 7.4254 -3.2531 -0.1546 C.ar 1 UNK -0.0472 24 C19 0.1718 -3.2888 0.9746 C.ar 1 UNK -0.0606 25 C20 8.5086 -0.2401 1.4338 C.3 1 UNK -0.0135 26 H 1.7758 2.3636 0.9550 H 1 UNK 0.2033 27 H1 3.7014 2.4037 -1.2005 H 1 UNK 0.0851 28 H2 5.2956 3.0039 0.6080 H 1 UNK 0.0320 29 H3 3.9798 3.0024 1.7629 H 1 UNK 0.0320 30 H4 3.1143 0.5019 1.0306 H 1 UNK 0.0335 31 H5 4.7839 0.7456 0.5599 H 1 UNK 0.0335 32 H6 4.2545 4.8615 -0.6045 H 1 UNK 0.0269 33 H7 4.4654 5.3026 1.0713 H 1 UNK 0.0269 34 H8 0.6280 4.0730 -0.3082 H 1 UNK 0.0814 35 H9 1.9924 4.0835 -1.4096 H 1 UNK 0.0814 36 H10 2.1979 5.9044 0.2340 H 1 UNK 0.0317 37 H11 2.1175 4.7484 1.5370 H 1 UNK 0.0317 38 H12 2.6097 0.0326 -1.4052 H 1 UNK 0.0470 39 H13 4.3343 0.0354 -1.6900 H 1 UNK 0.0470 40 H14 1.4320 1.8190 -1.9073 H 1 UNK 0.0778 41 H15 0.1523 1.8413 -0.7178 H 1 UNK 0.0778 42 H16 1.4004 0.6212 -0.6355 H 1 UNK 0.0778 43 H17 5.9120 -0.2995 -0.5776 H 1 UNK 0.0647 44 H18 1.4600 -0.3214 0.1297 H 1 UNK 0.0636 45 H19 6.3929 -5.0894 -0.1090 H 1 UNK 0.0630 46 H20 1.1847 -5.1157 0.6972 H 1 UNK 0.0629 47 H21 -0.5543 -1.3060 1.0419 H 1 UNK 0.0618 48 H22 8.3586 -3.6673 -0.0042 H 1 UNK 0.0629 49 H23 -0.6655 -3.7124 1.4041 H 1 UNK 0.0618 50 H24 9.3008 0.4384 1.6724 H 1 UNK 0.0344 51 H25 8.5408 -1.0752 2.1020 H 1 UNK 0.0344 52 H26 7.5682 0.2605 1.5335 H 1 UNK 0.0344 @BOND 1 15 1 1 2 1 16 1 3 21 2 1 4 2 25 1 5 5 3 1 6 3 9 1 7 3 12 1 8 4 11 1 9 13 4 1 10 4 14 1 11 5 6 1 12 7 5 1 13 6 8 1 14 11 7 1 15 8 10 1 16 9 10 1 17 13 15 ar 18 17 13 ar 19 14 16 ar 20 14 18 ar 21 15 19 ar 22 16 20 ar 23 17 21 ar 24 18 22 ar 25 19 23 ar 26 20 24 ar 27 21 23 ar 28 22 24 ar 29 3 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 12 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 @MOLECULE FDBD00545 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6288 3.6132 -1.5492 S.3 1 UNK -0.0857 2 O 3.2723 -5.3881 -1.4497 O.3 1 UNK -0.3693 3 O1 1.6072 0.2006 2.5808 O.2 1 UNK -0.2747 4 O2 -5.6501 -1.0810 0.5995 O.3 1 UNK -0.4504 5 O3 -5.5324 0.6528 -0.8874 O.2 1 UNK -0.2261 6 N 2.2880 -3.2640 0.1691 N.4 1 UNK 0.2388 7 N1 1.0465 1.2350 0.5574 N.am 1 UNK -0.2379 8 N2 -3.6540 -0.0772 0.3124 N.am 1 UNK -0.2511 9 C 2.4197 -1.9611 0.8179 C.3 1 UNK -0.0233 10 C1 3.3074 -4.1992 0.6649 C.3 1 UNK -0.0078 11 C2 2.3927 -3.1329 -1.2907 C.3 1 UNK -0.0078 12 C3 1.1091 -1.2085 0.7138 C.3 1 UNK 0.0649 13 C4 3.1583 -5.5470 -0.0352 C.3 1 UNK 0.0878 14 C5 2.2642 -4.5058 -1.9442 C.3 1 UNK 0.0878 15 C6 1.2612 0.1320 1.4011 C.2 1 UNK 0.2293 16 C7 -0.2622 1.4425 -0.0192 C.ar 1 UNK 0.0568 17 C8 2.1115 2.1901 0.3596 C.ar 1 UNK 0.0550 18 C9 -0.5540 2.4486 -0.9491 C.ar 1 UNK 0.0346 19 C10 2.0188 3.2875 -0.5084 C.ar 1 UNK 0.0345 20 C11 -1.3384 0.6212 0.3938 C.ar 1 UNK -0.0175 21 C12 3.3427 2.0132 1.0341 C.ar 1 UNK -0.0388 22 C13 -1.8583 2.5851 -1.4678 C.ar 1 UNK -0.0444 23 C14 -2.6292 0.7642 -0.1214 C.ar 1 UNK 0.0383 24 C15 3.0971 4.1867 -0.6429 C.ar 1 UNK -0.0462 25 C16 -2.8889 1.7456 -1.0609 C.ar 1 UNK -0.0392 26 C17 4.4079 2.9074 0.8946 C.ar 1 UNK -0.0599 27 C18 4.2818 4.0032 0.0601 C.ar 1 UNK -0.0606 28 C19 -4.9913 -0.0885 -0.0760 C.2 1 UNK 0.4045 29 C20 -7.0455 -1.2208 0.3077 C.3 1 UNK 0.0913 30 C21 -7.6110 -2.3551 1.1355 C.3 1 UNK -0.0305 31 H 1.3659 -3.6353 0.3979 H 1 UNK 0.2035 32 H1 -3.3979 -0.7523 0.9817 H 1 UNK 0.1582 33 H2 3.1924 -1.3994 0.3359 H 1 UNK 0.0819 34 H3 2.6692 -2.1005 1.8490 H 1 UNK 0.0819 35 H4 3.1848 -4.3315 1.7196 H 1 UNK 0.0837 36 H5 4.2797 -3.8016 0.4614 H 1 UNK 0.0837 37 H6 3.3418 -2.7075 -1.5419 H 1 UNK 0.0837 38 H7 1.6076 -2.4983 -1.6453 H 1 UNK 0.0837 39 H8 0.3327 -1.7706 1.1894 H 1 UNK 0.0411 40 H9 0.8538 -1.0630 -0.3151 H 1 UNK 0.0411 41 H10 3.9252 -6.2095 0.3082 H 1 UNK 0.0613 42 H11 2.1942 -5.9516 0.1922 H 1 UNK 0.0613 43 H12 1.2997 -4.9129 -1.7228 H 1 UNK 0.0613 44 H13 2.3841 -4.3995 -3.0021 H 1 UNK 0.0613 45 H14 -1.1633 -0.1097 1.1010 H 1 UNK 0.0655 46 H15 3.4584 1.1943 1.6514 H 1 UNK 0.0637 47 H16 -2.0515 3.3228 -2.1632 H 1 UNK 0.0630 48 H17 3.0045 4.9967 -1.2757 H 1 UNK 0.0629 49 H18 -3.8365 1.8533 -1.4551 H 1 UNK 0.0636 50 H19 5.2863 2.7504 1.4130 H 1 UNK 0.0618 51 H20 5.0578 4.6762 -0.0393 H 1 UNK 0.0618 52 H21 -7.1746 -1.4367 -0.7323 H 1 UNK 0.0695 53 H22 -7.5570 -0.3111 0.5437 H 1 UNK 0.0695 54 H23 -7.0966 -3.2623 0.8961 H 1 UNK 0.0262 55 H24 -8.6530 -2.4686 0.9205 H 1 UNK 0.0262 56 H25 -7.4831 -2.1362 2.1750 H 1 UNK 0.0262 @BOND 1 1 18 1 2 1 19 1 3 2 13 1 4 2 14 1 5 3 15 2 6 4 28 1 7 4 29 1 8 5 28 2 9 6 9 1 10 6 10 1 11 6 11 1 12 7 15 am 13 7 16 1 14 7 17 1 15 8 23 1 16 8 28 am 17 9 12 1 18 10 13 1 19 11 14 1 20 12 15 1 21 16 18 ar 22 16 20 ar 23 17 19 ar 24 17 21 ar 25 18 22 ar 26 19 24 ar 27 20 23 ar 28 21 26 ar 29 22 25 ar 30 23 25 ar 31 24 27 ar 32 26 27 ar 33 29 30 1 34 6 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 20 45 1 49 21 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @MOLECULE FDBD00546 138 140 0 0 0 SMALL USER_CHARGES @ATOM 1 C 20.1136 -9.0931 0.3299 C.3 1 UNK 0.0748 2 C1 21.2668 -8.0656 0.3210 C.3 1 UNK 0.0511 3 O 19.0218 -8.6037 -0.4705 O.3 1 UNK -0.3446 4 C2 20.6103 -10.4136 -0.2969 C.3 1 UNK 0.0043 5 C3 20.7622 -6.7186 0.8743 C.3 1 UNK 0.0704 6 C4 22.4481 -8.5542 1.1130 C.2 1 UNK 0.0497 7 C5 18.4686 -7.3730 0.0267 C.3 1 UNK 0.1723 8 C6 19.6383 -11.5738 0.0008 C.3 1 UNK 0.0826 9 C7 19.5458 -6.2676 0.0454 C.3 1 UNK 0.0280 10 O1 21.7945 -5.7347 0.7702 O.3 1 UNK -0.3909 11 O2 23.4964 -8.8479 0.4796 O.co2 1 UNK -0.5494 12 O3 22.3385 -8.6360 2.3661 O.co2 1 UNK -0.5494 13 C8 17.3439 -6.9471 -0.9414 C.3 1 UNK 0.0274 14 O4 17.9275 -7.5603 1.3396 O.3 1 UNK -0.3643 15 O5 20.1963 -12.8062 -0.4736 O.3 1 UNK -0.3411 16 C9 18.2979 -11.2985 -0.6190 C.2 1 UNK -0.0555 17 C10 16.4106 -5.8641 -0.3571 C.3 1 UNK 0.0625 18 C11 19.4740 -13.9303 0.0475 C.3 1 UNK 0.1913 19 C12 17.2367 -11.0665 0.1559 C.2 1 UNK -0.0633 20 C13 15.2981 -6.5103 0.4892 C.3 1 UNK 0.0019 21 O6 17.1222 -4.8962 0.4192 O.3 1 UNK -0.3915 22 C14 20.2429 -15.2246 -0.2854 C.3 1 UNK 0.1506 23 O7 18.1526 -13.9980 -0.5071 O.3 1 UNK -0.3428 24 C15 15.9049 -10.8140 -0.4090 C.2 1 UNK -0.0620 25 C16 14.0993 -6.8369 -0.4221 C.3 1 UNK 0.0834 26 C17 19.4858 -16.4275 0.3091 C.3 1 UNK 0.0359 27 O8 21.5555 -15.1624 0.2792 O.3 1 UNK -0.3812 28 C18 17.3958 -15.0449 0.1129 C.3 1 UNK 0.0902 29 C19 14.8322 -10.7075 0.3780 C.2 1 UNK -0.0618 30 C20 12.8404 -7.1285 0.4186 C.3 1 UNK 0.0812 31 O9 14.4122 -7.9552 -1.2568 O.3 1 UNK -0.3892 32 C21 18.0300 -16.4169 -0.1957 C.3 1 UNK 0.1258 33 N 20.1424 -17.6769 -0.1015 N.4 1 UNK 0.2246 34 C22 15.9548 -15.0058 -0.4290 C.3 1 UNK -0.0359 35 C23 13.4890 -10.4904 -0.1754 C.2 1 UNK -0.0618 36 C24 11.6260 -7.2351 -0.5254 C.3 1 UNK -0.0221 37 O10 12.6337 -6.0564 1.3441 O.3 1 UNK -0.3892 38 O11 17.2931 -17.4511 0.4626 O.3 1 UNK -0.3835 39 C25 12.4034 -10.5186 0.6002 C.2 1 UNK -0.0618 40 C26 10.3097 -7.2056 0.2753 C.3 1 UNK -0.0244 41 C27 11.0577 -10.3211 0.0457 C.2 1 UNK -0.0618 42 C28 9.1691 -6.7556 -0.6557 C.3 1 UNK 0.0577 43 C29 9.9667 -10.4980 0.7937 C.2 1 UNK -0.0618 44 C30 8.0219 -6.1501 0.1754 C.3 1 UNK -0.0002 45 O12 8.6948 -7.8709 -1.4149 O.3 1 UNK -0.3917 46 C31 8.6184 -10.3016 0.2453 C.2 1 UNK -0.0618 47 C32 7.0613 -5.3846 -0.7552 C.3 1 UNK 0.0676 48 C33 7.5255 -10.5696 0.9628 C.2 1 UNK -0.0618 49 C34 6.1052 -6.3697 -1.4582 C.3 1 UNK 0.0710 50 O13 6.3374 -4.3969 -0.0147 O.3 1 UNK -0.3912 51 C35 6.1805 -10.3508 0.4148 C.2 1 UNK -0.0618 52 C36 4.9319 -6.7069 -0.5838 C.2 1 UNK 0.3098 53 C37 5.0824 -10.5812 1.1375 C.2 1 UNK -0.0620 54 O14 3.8189 -6.0106 -0.8488 O.3 1 UNK -0.4612 55 O15 5.0234 -7.5575 0.2875 O.2 1 UNK -0.2507 56 C38 3.7476 -10.3071 0.5893 C.2 1 UNK -0.0654 57 C39 2.7093 -6.3924 -0.0198 C.3 1 UNK 0.1052 58 C40 2.6601 -10.2761 1.3628 C.2 1 UNK -0.0787 59 C41 2.2948 -7.8527 -0.3014 C.3 1 UNK 0.0196 60 C42 1.5266 -5.4380 -0.2745 C.3 1 UNK -0.0274 61 C43 1.3212 -9.9007 0.7951 C.3 1 UNK 0.0010 62 C44 1.2464 -8.3619 0.7100 C.3 1 UNK 0.0671 63 C45 1.8380 -8.0558 -1.7600 C.3 1 UNK -0.0567 64 C46 0.2210 -10.4321 1.7331 C.3 1 UNK -0.0566 65 O16 -0.0670 -7.9387 0.3293 O.3 1 UNK -0.3908 66 H 19.7908 -9.2492 1.3380 H 1 UNK 0.0605 67 H1 21.5938 -7.9340 -0.6893 H 1 UNK 0.0411 68 H2 21.5719 -10.6517 0.1075 H 1 UNK 0.0319 69 H3 20.6680 -10.2841 -1.3575 H 1 UNK 0.0319 70 H4 20.4875 -6.8320 1.9022 H 1 UNK 0.0602 71 H5 19.4949 -11.6593 1.0577 H 1 UNK 0.0642 72 H6 19.8585 -6.0629 -0.9572 H 1 UNK 0.0342 73 H7 19.1313 -5.3861 0.4881 H 1 UNK 0.0342 74 H8 22.0471 -5.6282 -0.1603 H 1 UNK 0.2098 75 H9 16.7563 -7.8091 -1.1792 H 1 UNK 0.0342 76 H10 17.8133 -6.5271 -1.8064 H 1 UNK 0.0342 77 H11 18.6357 -7.8278 1.9461 H 1 UNK 0.2128 78 H12 18.1976 -11.2888 -1.6461 H 1 UNK 0.0598 79 H13 15.9706 -5.3489 -1.1853 H 1 UNK 0.0596 80 H14 19.3848 -13.8174 1.1078 H 1 UNK 0.0939 81 H15 17.3552 -11.0645 1.1811 H 1 UNK 0.0615 82 H16 14.9907 -5.8308 1.2565 H 1 UNK 0.0316 83 H17 15.6636 -7.4087 0.9411 H 1 UNK 0.0316 84 H18 17.5347 -5.3326 1.1810 H 1 UNK 0.2098 85 H19 20.3200 -15.3334 -1.3471 H 1 UNK 0.0702 86 H20 15.7967 -10.7174 -1.4308 H 1 UNK 0.0617 87 H21 13.8977 -5.9876 -1.0409 H 1 UNK 0.0620 88 H22 19.4930 -16.3605 1.3770 H 1 UNK 0.0904 89 H23 21.4890 -15.0637 1.2419 H 1 UNK 0.2103 90 H24 17.3920 -14.9013 1.1732 H 1 UNK 0.0622 91 H25 14.9494 -10.7795 1.4008 H 1 UNK 0.0618 92 H26 12.9621 -8.0449 0.9574 H 1 UNK 0.0619 93 H27 14.5965 -8.7302 -0.7034 H 1 UNK 0.2099 94 H28 18.0102 -16.5874 -1.2518 H 1 UNK 0.0677 95 H29 20.1378 -17.7449 -1.1192 H 1 UNK 0.1999 96 H30 19.6398 -18.4712 0.2946 H 1 UNK 0.1999 97 H31 21.1052 -17.6816 0.2352 H 1 UNK 0.1999 98 H32 15.9684 -15.1501 -1.4891 H 1 UNK 0.0255 99 H33 15.5147 -14.0568 -0.2039 H 1 UNK 0.0255 100 H34 15.3801 -15.7833 0.0295 H 1 UNK 0.0255 101 H35 13.3825 -10.3121 -1.1863 H 1 UNK 0.0618 102 H36 11.6848 -8.1537 -1.0710 H 1 UNK 0.0292 103 H37 11.6386 -6.4027 -1.1976 H 1 UNK 0.0292 104 H38 12.5232 -5.2251 0.8565 H 1 UNK 0.2099 105 H39 17.3089 -17.2997 1.4206 H 1 UNK 0.2102 106 H40 12.5119 -10.6830 1.6132 H 1 UNK 0.0618 107 H41 10.4004 -6.5182 1.0902 H 1 UNK 0.0291 108 H42 10.0987 -8.1808 0.6616 H 1 UNK 0.0291 109 H43 10.9538 -10.0400 -0.9418 H 1 UNK 0.0618 110 H44 9.5374 -6.0100 -1.3290 H 1 UNK 0.0594 111 H45 10.0729 -10.7795 1.7809 H 1 UNK 0.0618 112 H46 8.4253 -5.4772 0.9030 H 1 UNK 0.0315 113 H47 7.4886 -6.9341 0.6713 H 1 UNK 0.0315 114 H48 8.3586 -8.5527 -0.8124 H 1 UNK 0.2098 115 H49 8.5136 -9.9477 -0.7184 H 1 UNK 0.0618 116 H50 7.6300 -4.8806 -1.5085 H 1 UNK 0.0599 117 H51 7.6274 -10.9378 1.9215 H 1 UNK 0.0618 118 H52 6.6381 -7.2685 -1.6888 H 1 UNK 0.0403 119 H53 5.7398 -5.9074 -2.3513 H 1 UNK 0.0403 120 H54 5.8127 -4.8309 0.6761 H 1 UNK 0.2098 121 H55 6.0820 -10.0100 -0.5543 H 1 UNK 0.0618 122 H56 5.1724 -10.9570 2.0944 H 1 UNK 0.0617 123 H57 3.6476 -10.1335 -0.4231 H 1 UNK 0.0615 124 H58 3.0021 -6.3249 1.0071 H 1 UNK 0.0734 125 H59 2.7404 -10.5132 2.3640 H 1 UNK 0.0576 126 H60 3.1707 -8.4524 -0.1674 H 1 UNK 0.0359 127 H61 1.2307 -5.5026 -1.3008 H 1 UNK 0.0265 128 H62 1.8236 -4.4345 -0.0515 H 1 UNK 0.0265 129 H63 0.7042 -5.7141 0.3518 H 1 UNK 0.0265 130 H64 1.1866 -10.3215 -0.1794 H 1 UNK 0.0365 131 H65 1.4575 -7.9483 1.6740 H 1 UNK 0.0603 132 H66 0.9598 -7.4727 -1.9432 H 1 UNK 0.0234 133 H67 1.6200 -9.0903 -1.9247 H 1 UNK 0.0234 134 H68 2.6172 -7.7454 -2.4243 H 1 UNK 0.0234 135 H69 0.3517 -10.0137 2.7092 H 1 UNK 0.0236 136 H70 0.2858 -11.4986 1.7906 H 1 UNK 0.0236 137 H71 -0.7388 -10.1531 1.3511 H 1 UNK 0.0236 138 H72 -0.2832 -8.3015 -0.5439 H 1 UNK 0.2098 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 ar 11 6 12 ar 12 7 9 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 17 13 17 1 18 16 19 2 19 17 20 1 20 17 21 1 21 15 18 1 22 18 22 1 23 18 23 1 24 19 24 1 25 20 25 1 26 22 26 1 27 22 27 1 28 23 28 1 29 24 29 2 30 25 30 1 31 25 31 1 32 26 32 1 33 26 33 1 34 28 32 1 35 28 34 1 36 29 35 1 37 30 36 1 38 30 37 1 39 32 38 1 40 35 39 2 41 36 40 1 42 39 41 1 43 40 42 1 44 41 43 2 45 42 44 1 46 42 45 1 47 43 46 1 48 44 47 1 49 46 48 2 50 47 49 1 51 47 50 1 52 48 51 1 53 49 52 1 54 51 53 2 55 52 54 1 56 52 55 2 57 53 56 1 58 54 57 1 59 56 58 2 60 57 59 1 61 57 60 1 62 58 61 1 63 59 62 1 64 59 63 1 65 61 62 1 66 61 64 1 67 62 65 1 68 1 66 1 69 2 67 1 70 4 68 1 71 4 69 1 72 5 70 1 73 8 71 1 74 9 72 1 75 9 73 1 76 10 74 1 77 13 75 1 78 13 76 1 79 14 77 1 80 16 78 1 81 17 79 1 82 18 80 1 83 19 81 1 84 20 82 1 85 20 83 1 86 21 84 1 87 22 85 1 88 24 86 1 89 25 87 1 90 26 88 1 91 27 89 1 92 28 90 1 93 29 91 1 94 30 92 1 95 31 93 1 96 32 94 1 97 33 95 1 98 33 96 1 99 33 97 1 100 34 98 1 101 34 99 1 102 34 100 1 103 35 101 1 104 36 102 1 105 36 103 1 106 37 104 1 107 38 105 1 108 39 106 1 109 40 107 1 110 40 108 1 111 41 109 1 112 42 110 1 113 43 111 1 114 44 112 1 115 44 113 1 116 45 114 1 117 46 115 1 118 47 116 1 119 48 117 1 120 49 118 1 121 49 119 1 122 50 120 1 123 51 121 1 124 53 122 1 125 56 123 1 126 57 124 1 127 58 125 1 128 59 126 1 129 60 127 1 130 60 128 1 131 60 129 1 132 61 130 1 133 62 131 1 134 63 132 1 135 63 133 1 136 63 134 1 137 64 135 1 138 64 136 1 139 64 137 1 140 65 138 1 @MOLECULE FDBD00547 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0923 0.5090 1.6549 O.2 1 UNK -0.5606 2 O1 -0.1541 -0.7316 -1.8406 O.2 1 UNK -0.2864 3 O2 -0.1591 1.4166 2.4380 O.3 1 UNK -0.7555 4 O3 0.6107 3.4380 0.3798 O.2 1 UNK -0.2977 5 C 1.4232 0.7209 0.2667 C.3 1 UNK 0.0264 6 C1 -0.0393 0.3677 0.3042 C.ar 1 UNK 0.0828 7 C2 1.7167 1.6964 -0.8899 C.3 1 UNK 0.0167 8 C3 2.2871 -0.5301 0.2139 C.ar 1 UNK -0.0392 9 C4 -0.7117 -0.2905 -0.6595 C.ar 1 UNK 0.2054 10 C5 -2.1375 -0.5914 -0.5108 C.ar 1 UNK 0.1174 11 C6 -0.7416 0.8099 1.5442 C.ar 1 UNK 0.1812 12 C7 1.2339 3.1173 -0.6310 C.2 1 UNK 0.1312 13 C8 2.6370 -1.1866 1.3938 C.ar 1 UNK -0.0580 14 C9 2.7293 -1.0205 -1.0147 C.ar 1 UNK -0.0580 15 C10 -2.7876 -0.1811 0.6478 C.ar 1 UNK 0.2745 16 C11 -2.8892 -1.2746 -1.4766 C.ar 1 UNK -0.0422 17 C12 3.4295 -2.3337 1.3451 C.ar 1 UNK -0.0615 18 C13 3.5216 -2.1675 -1.0634 C.ar 1 UNK -0.0615 19 C14 -4.1434 -0.4282 0.8685 C.ar 1 UNK 0.0347 20 C15 1.5196 4.1231 -1.7159 C.3 1 UNK -0.0060 21 C16 3.8717 -2.8241 0.1165 C.ar 1 UNK -0.0617 22 C17 -4.2492 -1.5309 -1.2713 C.ar 1 UNK -0.0605 23 C18 -4.8753 -1.1082 -0.0997 C.ar 1 UNK -0.0531 24 H -2.5547 0.7745 2.4254 H 1 UNK 0.5623 25 H1 1.6780 1.2272 1.1742 H 1 UNK 0.0405 26 H2 1.2325 1.3306 -1.7712 H 1 UNK 0.0351 27 H3 2.7803 1.7426 -0.9971 H 1 UNK 0.0351 28 H4 2.3096 -0.8238 2.3028 H 1 UNK 0.0620 29 H5 2.4703 -0.5348 -1.8876 H 1 UNK 0.0620 30 H6 -2.4352 -1.5916 -2.3475 H 1 UNK 0.0628 31 H7 3.6885 -2.8194 2.2180 H 1 UNK 0.0618 32 H8 3.8488 -2.5304 -1.9724 H 1 UNK 0.0618 33 H9 -4.5974 -0.1104 1.7391 H 1 UNK 0.0709 34 H10 1.1372 5.0793 -1.4255 H 1 UNK 0.0306 35 H11 1.0481 3.8114 -2.6244 H 1 UNK 0.0306 36 H12 2.5764 4.1929 -1.8683 H 1 UNK 0.0306 37 H13 4.4579 -3.6727 0.0804 H 1 UNK 0.0618 38 H14 -4.7912 -2.0351 -1.9903 H 1 UNK 0.0618 39 H15 -5.8785 -1.2991 0.0490 H 1 UNK 0.0620 @BOND 1 1 11 ar 2 1 15 ar 3 2 9 2 4 3 11 0 5 4 12 2 6 5 6 1 7 5 7 1 8 5 8 1 9 6 9 ar 10 6 11 ar 11 7 12 1 12 8 13 ar 13 8 14 ar 14 9 10 ar 15 10 15 ar 16 10 16 ar 17 12 20 1 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 22 ar 22 17 21 ar 23 18 21 ar 24 19 23 ar 25 22 23 ar 26 1 24 1 27 5 25 1 28 7 26 1 29 7 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 23 39 1 @MOLECULE FDBD00548 37 40 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.5811 -4.5922 0.9239 Cl 1 UNK -0.0835 2 F -2.8905 2.1092 1.3591 F 1 UNK -0.2048 3 N 2.2445 0.5305 -0.0837 N.4 1 UNK -0.1421 4 N1 -0.3743 1.7060 0.9627 N.2 1 UNK -0.2717 5 N2 3.8094 1.9713 -0.7808 N.4 1 UNK -0.3065 6 C 1.5159 -0.6714 0.0871 C.3 1 UNK 0.2242 7 C1 1.9958 1.7289 0.5523 C.3 1 UNK 0.2287 8 C2 0.1594 -0.6715 0.4680 C.3 1 UNK 0.0736 9 C3 0.9314 1.8921 1.5679 C.3 1 UNK 0.1268 10 C4 -0.7038 0.5567 0.4785 C.2 1 UNK 0.0824 11 C5 3.3761 0.7317 -0.8425 C.3 1 UNK 0.2610 12 C6 2.9563 2.5974 0.0841 C.3 1 UNK 0.0762 13 C7 2.1855 -1.8924 -0.0959 C.3 1 UNK 0.0123 14 C8 -0.4723 -1.8974 0.7415 C.3 1 UNK -0.0279 15 C9 -2.0571 0.4720 -0.1473 C.3 1 UNK 0.0359 16 C10 3.9612 -0.2466 -1.7891 C.3 1 UNK 0.0391 17 C11 1.5338 -3.1001 0.1564 C.3 1 UNK -0.0371 18 C12 0.2128 -3.1023 0.5894 C.3 1 UNK 0.0420 19 C13 -3.0888 1.2654 0.3363 C.3 1 UNK 0.1325 20 C14 -2.2646 -0.4009 -1.2069 C.3 1 UNK -0.0498 21 C15 -4.3515 1.1844 -0.2510 C.3 1 UNK -0.0258 22 C16 -3.5273 -0.4818 -1.7940 C.3 1 UNK -0.0610 23 C17 -4.5708 0.3109 -1.3160 C.3 1 UNK -0.0590 24 H 4.5792 2.3626 -1.2537 H 1 UNK 0.1708 25 H1 1.0682 1.1666 2.3424 H 1 UNK 0.0619 26 H2 0.9883 2.8794 1.9765 H 1 UNK 0.0619 27 H3 3.0233 3.5919 0.3515 H 1 UNK 0.0873 28 H4 3.1656 -1.8963 -0.4190 H 1 UNK 0.0684 29 H5 -1.4544 -1.9056 1.0585 H 1 UNK 0.0641 30 H6 3.4680 -1.1896 -1.6776 H 1 UNK 0.0353 31 H7 5.0045 -0.3631 -1.5821 H 1 UNK 0.0353 32 H8 3.8336 0.1064 -2.7911 H 1 UNK 0.0353 33 H9 2.0332 -3.9931 0.0214 H 1 UNK 0.0634 34 H10 -1.4900 -0.9858 -1.5577 H 1 UNK 0.0625 35 H11 -5.1235 1.7709 0.1026 H 1 UNK 0.0646 36 H12 -3.6895 -1.1281 -2.5820 H 1 UNK 0.0618 37 H13 -5.5050 0.2511 -1.7503 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 19 1 3 3 6 1 4 3 7 1 5 3 11 1 6 4 9 1 7 4 10 2 8 5 11 1 9 5 12 1 10 6 8 1 11 6 13 1 12 7 9 1 13 7 12 1 14 8 10 1 15 8 14 1 16 10 15 1 17 11 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 15 20 1 22 17 18 1 23 19 21 1 24 20 22 1 25 21 23 1 26 22 23 1 27 5 24 1 28 9 25 1 29 9 26 1 30 12 27 1 31 13 28 1 32 14 29 1 33 16 30 1 34 16 31 1 35 16 32 1 36 17 33 1 37 20 34 1 38 21 35 1 39 22 36 1 40 23 37 1 @MOLECULE FDBD00549 74 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2780 0.8560 0.4184 O.3 1 UNK -0.3371 2 O1 1.3281 0.2231 -0.5590 O.3 1 UNK -0.3348 3 O2 0.0859 3.4021 -1.8079 O.3 1 UNK -0.3862 4 O3 -3.5805 0.5749 -0.0639 O.3 1 UNK -0.3403 5 O4 3.4581 -0.6662 -1.0818 O.3 1 UNK -0.3352 6 O5 -1.6948 -0.0750 2.9969 O.3 1 UNK -0.3812 7 O6 -3.1878 -3.0625 -0.4942 O.3 1 UNK -0.3834 8 O7 3.1270 -3.4409 1.3095 O.3 1 UNK -0.3888 9 O8 -4.3429 0.4205 -2.6781 O.3 1 UNK -0.3924 10 N -0.3178 4.3683 1.0215 N.4 1 UNK 0.2228 11 N1 2.4682 3.6946 -0.0203 N.4 1 UNK 0.2228 12 N2 0.0806 -1.8346 -2.1171 N.4 1 UNK 0.2244 13 N3 -2.7581 -2.7574 2.3582 N.4 1 UNK 0.2246 14 N4 5.6353 -0.0434 0.5943 N.4 1 UNK 0.2204 15 C -0.9413 2.1904 0.0321 C.3 1 UNK 0.1325 16 C1 1.4012 1.6212 -0.8467 C.3 1 UNK 0.1326 17 C2 -0.0113 2.1218 -1.1918 C.3 1 UNK 0.1181 18 C3 -0.3252 2.9211 1.2404 C.3 1 UNK 0.0104 19 C4 2.0418 2.3457 0.3527 C.3 1 UNK 0.0104 20 C5 1.0834 2.3833 1.5570 C.3 1 UNK 0.0381 21 C6 -2.5997 0.7908 0.9511 C.3 1 UNK 0.1915 22 C7 2.0923 -0.5365 -1.4931 C.3 1 UNK 0.2036 23 C8 -2.6930 -0.3100 2.0099 C.3 1 UNK 0.1506 24 C9 1.4766 -1.9276 -1.6992 C.3 1 UNK 0.0303 25 C10 -2.5221 -1.6955 1.3730 C.3 1 UNK 0.0360 26 C11 -3.5029 -1.8579 0.1998 C.3 1 UNK 0.1283 27 C12 -3.4114 -0.6632 -0.7631 C.3 1 UNK 0.1159 28 C13 1.5942 -2.7610 -0.4229 C.3 1 UNK 0.0236 29 C14 3.0495 -2.7955 0.0445 C.3 1 UNK 0.0917 30 C15 3.6207 -1.3769 0.1508 C.3 1 UNK 0.1272 31 C16 -4.4884 -0.7139 -1.8438 C.3 1 UNK 0.0731 32 C17 5.1122 -1.3959 0.4728 C.3 1 UNK -0.0059 33 H -0.8025 3.7233 -2.0280 H 1 UNK 0.2100 34 H1 -1.8237 0.8050 3.3840 H 1 UNK 0.2103 35 H2 -3.2469 -3.8130 0.1175 H 1 UNK 0.2102 36 H3 2.7647 -4.3378 1.2376 H 1 UNK 0.2099 37 H4 -5.0218 0.4017 -3.3707 H 1 UNK 0.2095 38 H5 -1.2649 4.6858 0.8153 H 1 UNK 0.1998 39 H6 0.2938 4.5902 0.2359 H 1 UNK 0.1998 40 H7 0.0229 4.8374 1.8607 H 1 UNK 0.1998 41 H8 3.1009 3.6426 -0.8186 H 1 UNK 0.1998 42 H9 2.9494 4.1290 0.7672 H 1 UNK 0.1998 43 H10 1.6515 4.2526 -0.2695 H 1 UNK 0.1998 44 H11 0.0170 -1.2766 -2.9686 H 1 UNK 0.1999 45 H12 -0.4665 -1.3919 -1.3788 H 1 UNK 0.1999 46 H13 -0.2839 -2.7703 -2.2958 H 1 UNK 0.1999 47 H14 -2.1076 -2.6498 3.1365 H 1 UNK 0.1999 48 H15 -2.6152 -3.6667 1.9188 H 1 UNK 0.1999 49 H16 -3.7156 -2.6937 2.7040 H 1 UNK 0.1999 50 H17 6.6316 -0.0822 0.8092 H 1 UNK 0.1995 51 H18 5.1446 0.4449 1.3435 H 1 UNK 0.1995 52 H19 5.4963 0.4552 -0.2846 H 1 UNK 0.1995 53 H20 -1.8027 2.7549 -0.2582 H 1 UNK 0.0681 54 H21 2.0223 1.8258 -1.6937 H 1 UNK 0.0681 55 H22 -0.4492 1.4140 -1.8643 H 1 UNK 0.0649 56 H23 -0.9361 2.7266 2.0970 H 1 UNK 0.0878 57 H24 2.9098 1.7923 0.6446 H 1 UNK 0.0878 58 H25 0.9830 1.3872 1.9346 H 1 UNK 0.0377 59 H26 1.5137 3.0599 2.2654 H 1 UNK 0.0377 60 H27 -2.8051 1.7391 1.4021 H 1 UNK 0.0939 61 H28 2.0732 -0.0037 -2.4208 H 1 UNK 0.0970 62 H29 -3.6599 -0.2896 2.4676 H 1 UNK 0.0702 63 H30 2.0234 -2.4134 -2.4802 H 1 UNK 0.0901 64 H31 -1.5168 -1.7770 1.0157 H 1 UNK 0.0904 65 H32 -4.5019 -1.8990 0.5809 H 1 UNK 0.0678 66 H33 -2.4411 -0.7228 -1.2101 H 1 UNK 0.0648 67 H34 1.2608 -3.7587 -0.6188 H 1 UNK 0.0347 68 H35 0.9891 -2.3208 0.3420 H 1 UNK 0.0347 69 H36 3.6268 -3.3391 -0.6739 H 1 UNK 0.0623 70 H37 3.0823 -0.8930 0.9388 H 1 UNK 0.0677 71 H38 -4.3752 -1.6056 -2.4244 H 1 UNK 0.0584 72 H39 -5.4591 -0.7152 -1.3936 H 1 UNK 0.0584 73 H40 5.2645 -1.9145 1.3962 H 1 UNK 0.0840 74 H41 5.6273 -1.8910 -0.3237 H 1 UNK 0.0840 @BOND 1 1 15 1 2 1 21 1 3 2 16 1 4 2 22 1 5 3 17 1 6 4 21 1 7 4 27 1 8 5 22 1 9 5 30 1 10 6 23 1 11 7 26 1 12 8 29 1 13 9 31 1 14 10 18 1 15 11 19 1 16 12 24 1 17 13 25 1 18 14 32 1 19 15 17 1 20 15 18 1 21 16 17 1 22 16 19 1 23 18 20 1 24 19 20 1 25 21 23 1 26 22 24 1 27 23 25 1 28 24 28 1 29 25 26 1 30 26 27 1 31 27 31 1 32 28 29 1 33 29 30 1 34 30 32 1 35 3 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 13 49 1 52 14 50 1 53 14 51 1 54 14 52 1 55 15 53 1 56 16 54 1 57 17 55 1 58 18 56 1 59 19 57 1 60 20 58 1 61 20 59 1 62 21 60 1 63 22 61 1 64 23 62 1 65 24 63 1 66 25 64 1 67 26 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 30 70 1 73 31 71 1 74 31 72 1 75 32 73 1 76 32 74 1 @MOLECULE FDBD00550 46 50 0 0 0 SMALL USER_CHARGES @ATOM 1 F 8.1170 3.2744 0.5092 F 1 UNK -0.2019 2 F1 3.6326 -0.9252 2.1228 F 1 UNK -0.1985 3 F2 3.5971 -4.9962 -0.2693 F 1 UNK -0.2054 4 O 3.3655 4.5388 -0.1830 O.2 1 UNK -0.2861 5 O1 -0.1514 2.5064 -0.7224 O.co2 1 UNK -0.5443 6 O2 0.7793 4.4967 -0.5566 O.co2 1 UNK -0.5443 7 N 8.0631 0.4481 0.4580 N.3 1 UNK -0.3133 8 N1 11.5305 -1.8394 -0.7891 N.4 1 UNK 0.2212 9 N2 5.7734 0.5691 0.1179 N.4 1 UNK -0.2869 10 N3 3.4640 0.5424 -0.2231 N.4 1 UNK -0.1407 11 C 10.3224 -0.2012 0.6140 C.3 1 UNK 0.0273 12 C1 9.4464 -1.4590 0.4855 C.3 1 UNK 0.0273 13 C2 10.3212 -1.0063 -0.7026 C.3 1 UNK -0.0147 14 C3 9.3861 1.0207 0.6332 C.3 1 UNK 0.0220 15 C4 7.9777 -1.0010 0.4269 C.3 1 UNK 0.0220 16 C5 6.9500 1.2049 0.3029 C.3 1 UNK 0.1396 17 C6 6.9821 2.6051 0.3283 C.3 1 UNK 0.1623 18 C7 4.6101 1.2336 -0.0448 C.3 1 UNK 0.3013 19 C8 5.7945 3.3194 0.1601 C.3 1 UNK -0.0043 20 C9 4.5940 2.6314 -0.0272 C.3 1 UNK 0.1158 21 C10 3.3850 3.3119 -0.1955 C.2 1 UNK 0.2086 22 C11 2.2867 1.1810 -0.3837 C.3 1 UNK 0.1920 23 C12 2.2093 2.5761 -0.3764 C.3 1 UNK 0.1086 24 C13 3.4900 -0.8752 -0.2350 C.3 1 UNK 0.2502 25 C14 3.5788 -1.5815 0.9675 C.3 1 UNK 0.1973 26 C15 3.4317 -1.5647 -1.4489 C.3 1 UNK 0.0159 27 C16 0.8622 3.2390 -0.5634 C.2 1 UNK 0.0811 28 C17 3.6130 -2.9781 0.9563 C.3 1 UNK 0.0154 29 C18 3.4692 -2.9612 -1.4602 C.3 1 UNK -0.0200 30 C19 3.5604 -3.6673 -0.2579 C.3 1 UNK 0.1265 31 H 12.1001 -1.5311 -1.5771 H 1 UNK 0.1997 32 H1 11.2628 -2.8144 -0.9239 H 1 UNK 0.1997 33 H2 12.0671 -1.7504 0.0737 H 1 UNK 0.1997 34 H3 5.7637 -0.4152 0.1011 H 1 UNK 0.1728 35 H4 11.1135 0.1651 1.2344 H 1 UNK 0.0376 36 H5 9.3240 -2.4043 0.9716 H 1 UNK 0.0376 37 H6 10.1522 -0.7832 -1.7353 H 1 UNK 0.0857 38 H7 9.4561 1.5396 1.5664 H 1 UNK 0.0469 39 H8 9.6287 1.7390 -0.1218 H 1 UNK 0.0469 40 H9 7.5101 -1.3356 -0.4755 H 1 UNK 0.0469 41 H10 7.3893 -1.3973 1.2279 H 1 UNK 0.0469 42 H11 5.8038 4.3513 0.1741 H 1 UNK 0.0657 43 H12 1.4254 0.6278 -0.5147 H 1 UNK 0.1390 44 H13 3.3610 -1.0428 -2.3364 H 1 UNK 0.0685 45 H14 3.6771 -3.5003 1.8442 H 1 UNK 0.0677 46 H15 3.4295 -3.4713 -2.3565 H 1 UNK 0.0648 @BOND 1 17 1 1 2 25 2 1 3 30 3 1 4 21 4 2 5 27 5 ar 6 27 6 ar 7 7 14 1 8 7 15 1 9 16 7 1 10 13 8 1 11 9 16 1 12 18 9 1 13 10 18 1 14 10 22 1 15 24 10 1 16 12 11 1 17 11 13 1 18 14 11 1 19 12 13 1 20 15 12 1 21 16 17 1 22 19 17 1 23 18 20 1 24 20 19 1 25 20 21 1 26 23 21 1 27 22 23 1 28 23 27 1 29 25 24 1 30 24 26 1 31 28 25 1 32 26 29 1 33 28 30 1 34 29 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 9 34 1 39 11 35 1 40 12 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 19 42 1 47 22 43 1 48 26 44 1 49 28 45 1 50 29 46 1 @MOLECULE FDBD00551 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.8545 1.7342 -0.0469 S.3 1 UNK -0.0004 2 S1 -4.1987 2.6362 -0.0584 S.3 1 UNK -0.0004 3 S2 -2.9966 -2.4811 -1.4629 S.3 1 UNK -0.0004 4 S3 2.5495 -1.8667 1.8582 S.3 1 UNK -0.0004 5 O 0.1088 0.0382 0.2580 O.3 1 UNK -0.3403 6 O1 -1.2624 0.1369 2.1885 O.3 1 UNK -0.3460 7 O2 1.3518 -0.6684 -2.2705 O.3 1 UNK -0.3461 8 O3 3.2640 1.7219 -0.4091 O.3 1 UNK -0.2458 9 O4 -2.8643 2.0770 0.6961 O.3 1 UNK -0.2434 10 O5 -2.2693 -1.0886 -1.0238 O.3 1 UNK -0.2458 11 O6 2.3847 -1.7624 0.2380 O.3 1 UNK -0.2434 12 O7 -4.1393 -0.1990 1.9673 O.3 1 UNK -0.3868 13 O8 3.5922 -0.0409 -2.7228 O.3 1 UNK -0.3648 14 O9 5.3634 3.1821 -0.6001 O.3 1 UNK -0.2682 15 O10 -4.6802 3.8783 0.8832 O.3 1 UNK -0.2682 16 O11 -1.8449 -3.2654 -2.3113 O.3 1 UNK -0.2682 17 O12 1.8640 -3.3015 2.2224 O.3 1 UNK -0.2682 18 O13 5.5242 0.7021 -0.8162 O.2 1 UNK -0.3452 19 O14 4.9681 1.7546 1.3996 O.2 1 UNK -0.3452 20 O15 -5.2304 1.6167 -0.0140 O.2 1 UNK -0.3452 21 O16 -3.7763 3.1907 -1.3311 O.2 1 UNK -0.3452 22 O17 -3.2411 -3.2415 -0.2514 O.2 1 UNK -0.3452 23 O18 -4.0905 -2.1803 -2.3678 O.2 1 UNK -0.3452 24 O19 1.7585 -0.8229 2.4830 O.2 1 UNK -0.3452 25 O20 3.9681 -1.9753 2.1430 O.2 1 UNK -0.3452 26 C 1.0149 0.8978 -0.4292 C.3 1 UNK 0.1160 27 C1 2.4455 0.6502 0.0542 C.3 1 UNK 0.1469 28 C2 -2.0799 1.0588 0.0776 C.3 1 UNK 0.1668 29 C3 -0.8689 0.7842 0.9755 C.3 1 UNK 0.1906 30 C4 -2.9395 -0.1936 -0.1390 C.3 1 UNK 0.1465 31 C5 2.9987 -0.6837 -0.4645 C.3 1 UNK 0.1666 32 C6 -3.2084 -0.9316 1.1742 C.3 1 UNK 0.1095 33 C7 0.8777 0.6336 -1.9254 C.3 1 UNK 0.0796 34 C8 2.7316 -0.8811 -1.9605 C.3 1 UNK 0.1876 35 C9 -1.9294 -1.1095 1.9864 C.3 1 UNK 0.0793 36 H -4.9617 -0.0745 1.4682 H 1 UNK 0.2100 37 H1 3.4174 -0.1714 -3.6680 H 1 UNK 0.2126 38 H2 0.7859 1.9237 -0.2293 H 1 UNK 0.0648 39 H3 2.4459 0.6021 1.1231 H 1 UNK 0.0675 40 H4 -1.7293 1.3674 -0.8851 H 1 UNK 0.0699 41 H5 -0.4261 1.7164 1.2581 H 1 UNK 0.0938 42 H6 -3.8727 0.1272 -0.5527 H 1 UNK 0.0675 43 H7 4.0566 -0.6664 -0.3049 H 1 UNK 0.0699 44 H8 -3.6034 -1.8935 0.9221 H 1 UNK 0.0644 45 H9 -0.1535 0.7125 -2.1997 H 1 UNK 0.0587 46 H10 1.4668 1.3564 -2.4503 H 1 UNK 0.0587 47 H11 2.9492 -1.8954 -2.2225 H 1 UNK 0.0936 48 H12 -2.1774 -1.5299 2.9386 H 1 UNK 0.0587 49 H13 -1.2737 -1.7580 1.4439 H 1 UNK 0.0587 @BOND 1 1 8 1 2 1 14 1 3 1 18 2 4 1 19 2 5 2 9 1 6 2 15 1 7 2 20 2 8 2 21 2 9 3 10 1 10 3 16 1 11 3 22 2 12 3 23 2 13 4 11 1 14 4 17 1 15 4 24 2 16 4 25 2 17 5 26 1 18 5 29 1 19 6 29 1 20 6 35 1 21 7 33 1 22 7 34 1 23 8 27 1 24 9 28 1 25 10 30 1 26 11 31 1 27 12 32 1 28 13 34 1 29 26 27 1 30 26 33 1 31 27 31 1 32 28 29 1 33 28 30 1 34 30 32 1 35 31 34 1 36 32 35 1 37 12 36 1 38 13 37 1 39 26 38 1 40 27 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 47 33 46 1 48 34 47 1 49 35 48 1 50 35 49 1 @MOLECULE FDBD00552 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.1752 0.0273 1.4192 F 1 UNK -0.2380 2 O 3.1693 0.2874 1.8908 O.3 1 UNK -0.3804 3 O1 -0.1995 -2.1658 -1.2572 O.3 1 UNK -0.3886 4 O2 4.3884 -1.6786 -0.0900 O.2 1 UNK -0.2919 5 O3 6.8507 -0.5730 0.4461 O.3 1 UNK -0.3874 6 O4 -6.3972 0.0214 1.2333 O.2 1 UNK -0.2927 7 C 1.9346 -0.1700 -0.1857 C.3 1 UNK 0.0093 8 C1 1.0477 1.0767 0.0281 C.3 1 UNK -0.0266 9 C2 -0.3571 0.9399 -0.5787 C.3 1 UNK -0.0000 10 C3 -1.0784 -0.2835 0.0706 C.3 1 UNK 0.1492 11 C4 3.2482 0.3373 0.4691 C.3 1 UNK 0.1315 12 C5 1.2405 -1.3548 0.5155 C.3 1 UNK -0.0151 13 C6 -2.5700 -0.4504 -0.4336 C.3 1 UNK 0.0263 14 C7 -0.2115 -1.5771 0.0340 C.3 1 UNK 0.0907 15 C8 1.9392 2.2276 -0.4314 C.3 1 UNK -0.0462 16 C9 3.3565 1.8100 0.0126 C.3 1 UNK -0.0162 17 C10 -1.1664 2.2252 -0.3402 C.3 1 UNK -0.0432 18 C11 2.1895 -0.4910 -1.6846 C.3 1 UNK -0.0562 19 C12 -3.2994 0.8937 -0.2938 C.2 1 UNK -0.0572 20 C13 -2.5916 2.1015 -0.8590 C.3 1 UNK -0.0304 21 C14 -3.2702 -1.5301 0.4437 C.3 1 UNK -0.0339 22 C15 -2.6789 -0.8692 -1.9186 C.3 1 UNK -0.0528 23 C16 4.4655 -0.4720 0.1366 C.2 1 UNK 0.1902 24 C17 -4.7868 -1.5087 0.3385 C.3 1 UNK 0.0107 25 C18 -4.5177 1.0366 0.2543 C.2 1 UNK -0.0194 26 C19 -5.3101 -0.1391 0.6824 C.2 1 UNK 0.1561 27 C20 5.7796 0.2787 0.0980 C.3 1 UNK 0.1052 28 H 2.3979 0.7938 2.1898 H 1 UNK 0.2108 29 H1 -1.1113 -2.3046 -1.5578 H 1 UNK 0.2099 30 H2 7.6827 -0.0752 0.4158 H 1 UNK 0.2100 31 H3 0.7516 1.2494 1.0417 H 1 UNK 0.0311 32 H4 -0.2763 0.7851 -1.6344 H 1 UNK 0.0335 33 H5 1.2251 -1.1659 1.5686 H 1 UNK 0.0297 34 H6 1.7953 -2.2376 0.2754 H 1 UNK 0.0297 35 H7 -0.6805 -2.2478 0.7232 H 1 UNK 0.0625 36 H8 1.6487 3.1436 0.0391 H 1 UNK 0.0269 37 H9 1.8744 2.4002 -1.4854 H 1 UNK 0.0269 38 H10 4.0417 1.8957 -0.8048 H 1 UNK 0.0297 39 H11 3.7192 2.4370 0.8002 H 1 UNK 0.0297 40 H12 -0.6839 3.0365 -0.8440 H 1 UNK 0.0272 41 H13 -1.2109 2.3987 0.7147 H 1 UNK 0.0272 42 H14 2.6710 0.3430 -2.1511 H 1 UNK 0.0236 43 H15 1.2564 -0.6826 -2.1720 H 1 UNK 0.0236 44 H16 2.8166 -1.3544 -1.7628 H 1 UNK 0.0236 45 H17 -2.5644 2.0177 -1.9254 H 1 UNK 0.0310 46 H18 -3.1308 2.9730 -0.5514 H 1 UNK 0.0310 47 H19 -2.9994 -1.3637 1.4654 H 1 UNK 0.0279 48 H20 -2.9440 -2.4847 0.0870 H 1 UNK 0.0279 49 H21 -2.2009 -0.1345 -2.5323 H 1 UNK 0.0239 50 H22 -3.7103 -0.9466 -2.1926 H 1 UNK 0.0239 51 H23 -2.2008 -1.8162 -2.0581 H 1 UNK 0.0239 52 H24 -5.1988 -2.2257 1.0175 H 1 UNK 0.0345 53 H25 -5.0718 -1.7510 -0.6640 H 1 UNK 0.0345 54 H26 -4.9087 1.9834 0.3794 H 1 UNK 0.0652 55 H27 5.9388 0.6577 -0.8899 H 1 UNK 0.0637 56 H28 5.7371 1.0836 0.8017 H 1 UNK 0.0637 @BOND 1 1 10 1 2 2 11 1 3 3 14 1 4 4 23 2 5 5 27 1 6 6 26 2 7 7 8 1 8 7 11 1 9 7 12 1 10 7 18 1 11 8 9 1 12 8 15 1 13 9 10 1 14 9 17 1 15 10 13 1 16 10 14 1 17 11 16 1 18 11 23 1 19 12 14 1 20 13 19 1 21 13 21 1 22 13 22 1 23 15 16 1 24 17 20 1 25 19 20 1 26 19 25 2 27 21 24 1 28 23 27 1 29 24 26 1 30 25 26 1 31 2 28 1 32 3 29 1 33 5 30 1 34 8 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 22 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 27 55 1 59 27 56 1 @MOLECULE FDBD00553 63 65 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.7263 -1.0195 -0.7871 O.3 1 UNK -0.3693 2 O1 2.3926 2.4109 1.1945 O.3 1 UNK -0.4563 3 O2 -0.3450 -2.8459 -0.0192 O.3 1 UNK -0.4593 4 O3 -2.6604 2.2695 -1.8539 O.3 1 UNK -0.4944 5 O4 -1.2780 0.5250 2.3927 O.3 1 UNK -0.5055 6 O5 1.5211 1.1937 2.9549 O.2 1 UNK -0.2448 7 O6 -1.5056 -2.6552 -2.0061 O.2 1 UNK -0.2508 8 N 2.9812 -1.2410 -0.0682 N.4 1 UNK 0.2409 9 C 3.5199 -1.9115 -1.2597 C.3 1 UNK -0.0077 10 C1 4.0329 -1.0987 0.9483 C.3 1 UNK -0.0077 11 C2 1.8373 -1.9758 0.4681 C.3 1 UNK 0.0034 12 C3 4.7197 -1.1341 -1.7937 C.3 1 UNK 0.0878 13 C4 5.2199 -0.3396 0.3620 C.3 1 UNK 0.0878 14 C5 0.5361 2.4652 -0.1305 C.ar 1 UNK 0.0136 15 C6 -1.9740 1.3946 0.2688 C.ar 1 UNK 0.0404 16 C7 0.2358 1.7620 1.0183 C.ar 1 UNK 0.1074 17 C8 -0.4216 2.6485 -1.1109 C.ar 1 UNK -0.0011 18 C9 0.7444 -2.1073 -0.5806 C.3 1 UNK 0.1320 19 C10 -1.6930 2.1040 -0.9043 C.ar 1 UNK 0.1303 20 C11 -1.0105 1.2115 1.2529 C.ar 1 UNK 0.1381 21 C12 -3.3532 0.8176 0.4698 C.3 1 UNK -0.0023 22 C13 1.9366 2.9216 -0.0837 C.3 1 UNK 0.1191 23 C14 -3.4639 -0.5793 -0.0712 C.2 1 UNK -0.0805 24 C15 1.4160 1.7241 1.8670 C.2 1 UNK 0.3435 25 C16 -3.8187 -3.0336 -0.1392 C.3 1 UNK -0.0219 26 C17 -3.7581 -1.7100 0.6008 C.2 1 UNK -0.0757 27 C18 -0.1018 3.4093 -2.3523 C.3 1 UNK -0.0358 28 C19 -2.4969 -3.7998 -0.1248 C.3 1 UNK 0.0486 29 C20 -1.4081 -3.0455 -0.8496 C.2 1 UNK 0.3076 30 C21 -4.0445 -1.7853 2.0752 C.3 1 UNK -0.0438 31 C22 -3.4865 3.4245 -1.7382 C.3 1 UNK 0.0788 32 H -2.1299 0.1602 2.5309 H 1 UNK 0.2922 33 H1 2.6581 -0.3112 -0.3355 H 1 UNK 0.2036 34 H2 2.7625 -1.9576 -2.0141 H 1 UNK 0.0837 35 H3 3.8293 -2.9017 -0.9977 H 1 UNK 0.0837 36 H4 4.3536 -2.0689 1.2658 H 1 UNK 0.0837 37 H5 3.6446 -0.5556 1.7844 H 1 UNK 0.0837 38 H6 1.4492 -1.4515 1.3162 H 1 UNK 0.0848 39 H7 2.1603 -2.9552 0.7535 H 1 UNK 0.0848 40 H8 5.1245 -1.6482 -2.6403 H 1 UNK 0.0613 41 H9 4.3995 -0.1535 -2.0778 H 1 UNK 0.0613 42 H10 4.9054 0.6435 0.0800 H 1 UNK 0.0613 43 H11 5.9930 -0.2805 1.0994 H 1 UNK 0.0613 44 H12 0.4071 -1.1348 -0.8728 H 1 UNK 0.0752 45 H13 1.1248 -2.6170 -1.4411 H 1 UNK 0.0752 46 H14 -4.0643 1.4397 -0.0323 H 1 UNK 0.0358 47 H15 -3.5455 0.7805 1.5217 H 1 UNK 0.0358 48 H16 2.5050 2.5076 -0.8902 H 1 UNK 0.0749 49 H17 2.0423 3.9819 -0.1808 H 1 UNK 0.0749 50 H18 -3.2935 -0.6866 -1.0834 H 1 UNK 0.0575 51 H19 -4.0876 -2.8409 -1.1568 H 1 UNK 0.0315 52 H20 -4.5414 -3.6425 0.3627 H 1 UNK 0.0315 53 H21 0.9154 3.7393 -2.3163 H 1 UNK 0.0279 54 H22 -0.7496 4.2576 -2.4276 H 1 UNK 0.0279 55 H23 -0.2417 2.7770 -3.2041 H 1 UNK 0.0279 56 H24 -2.6396 -4.7469 -0.6018 H 1 UNK 0.0381 57 H25 -2.1948 -3.9260 0.8939 H 1 UNK 0.0381 58 H26 -3.9772 -0.8064 2.5020 H 1 UNK 0.0274 59 H27 -3.3304 -2.4290 2.5448 H 1 UNK 0.0274 60 H28 -5.0297 -2.1740 2.2278 H 1 UNK 0.0274 61 H29 -4.1978 3.4357 -2.5374 H 1 UNK 0.0660 62 H30 -2.8791 4.3040 -1.7889 H 1 UNK 0.0660 63 H31 -4.0029 3.4012 -0.8014 H 1 UNK 0.0660 @BOND 1 1 12 1 2 1 13 1 3 2 22 1 4 2 24 1 5 3 18 1 6 3 29 1 7 4 19 1 8 4 31 1 9 5 20 1 10 6 24 2 11 7 29 2 12 8 9 1 13 8 10 1 14 8 11 1 15 9 12 1 16 10 13 1 17 11 18 1 18 14 16 ar 19 14 17 ar 20 14 22 1 21 15 19 ar 22 15 20 ar 23 15 21 1 24 16 20 ar 25 16 24 1 26 17 19 ar 27 17 27 1 28 21 23 1 29 23 26 2 30 25 26 1 31 25 28 1 32 26 30 1 33 28 29 1 34 5 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 18 44 1 47 18 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 25 51 1 54 25 52 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 28 57 1 60 30 58 1 61 30 59 1 62 30 60 1 63 31 61 1 64 31 62 1 65 31 63 1 @MOLECULE FDBD00554 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0816 0.8888 0.6352 S.3 1 UNK -0.1310 2 O -0.4258 -3.5840 -0.5264 O.2 1 UNK -0.2731 3 O1 -4.5765 1.4906 0.5980 O.3 1 UNK -0.4603 4 O2 -4.0049 -2.4484 -0.2377 O.co2 1 UNK -0.5433 5 O3 3.4438 -1.3839 1.9481 O.2 1 UNK -0.2692 6 O4 -2.9848 -2.0399 -2.2432 O.co2 1 UNK -0.5433 7 O5 -6.3191 2.1971 -0.7443 O.2 1 UNK -0.2512 8 N -1.0986 -1.4551 0.2322 N.am 1 UNK -0.2533 9 N1 1.9697 -1.4825 0.1612 N.am 1 UNK -0.2968 10 N2 5.5645 -1.4331 0.1785 N.4 1 UNK 0.2307 11 C -0.2813 -0.7808 1.2243 C.3 1 UNK 0.1041 12 C1 0.7873 -1.8579 0.9359 C.3 1 UNK 0.1285 13 C2 -0.3185 -2.5482 0.0873 C.2 1 UNK 0.2438 14 C3 -2.2593 -0.9499 -0.2592 C.2 1 UNK 0.0631 15 C4 -2.5961 0.3498 -0.0819 C.2 1 UNK 0.0004 16 C5 -1.6772 1.3726 0.5825 C.3 1 UNK 0.0219 17 C6 -3.9016 0.9652 -0.5255 C.3 1 UNK 0.1164 18 C7 3.2211 -1.2734 0.7435 C.2 1 UNK 0.2665 19 C8 -3.1023 -1.8610 -1.0477 C.2 1 UNK 0.0860 20 C9 4.2874 -0.8696 -0.2688 C.3 1 UNK 0.0789 21 C10 4.3434 0.6362 -0.4226 C.ar 1 UNK 0.0091 22 C11 3.5492 1.2464 -1.3772 C.ar 1 UNK -0.0528 23 C12 5.1869 1.3668 0.3952 C.ar 1 UNK -0.0528 24 C13 -5.7873 2.0867 0.3521 C.2 1 UNK 0.3043 25 C14 3.6005 2.6331 -1.5189 C.ar 1 UNK -0.0613 26 C15 5.2379 2.7535 0.2535 C.ar 1 UNK -0.0613 27 C16 4.4447 3.3866 -0.7035 C.ar 1 UNK -0.0617 28 C17 -6.3845 2.5944 1.6295 C.3 1 UNK 0.0332 29 H 1.8792 -1.3725 -0.8129 H 1 UNK 0.1497 30 H1 5.4771 -2.4455 0.2670 H 1 UNK 0.2005 31 H2 5.8145 -1.0331 1.0829 H 1 UNK 0.2005 32 H3 6.2907 -1.2128 -0.5031 H 1 UNK 0.2005 33 H4 -0.5605 -0.5791 2.2374 H 1 UNK 0.0644 34 H5 1.3242 -2.3188 1.7385 H 1 UNK 0.0622 35 H6 -1.7546 2.2925 0.0415 H 1 UNK 0.0424 36 H7 -2.0002 1.4564 1.5991 H 1 UNK 0.0424 37 H8 -3.7066 1.7511 -1.2249 H 1 UNK 0.0746 38 H9 -4.5096 0.2180 -0.9913 H 1 UNK 0.0746 39 H10 4.0538 -1.2553 -1.2391 H 1 UNK 0.1002 40 H11 2.9267 0.6826 -1.9769 H 1 UNK 0.0622 41 H12 5.7710 0.8918 1.1011 H 1 UNK 0.0622 42 H13 3.0138 3.1015 -2.2270 H 1 UNK 0.0618 43 H14 5.8625 3.3111 0.8567 H 1 UNK 0.0618 44 H15 4.4825 4.4126 -0.8082 H 1 UNK 0.0618 45 H16 -5.7257 2.3744 2.4434 H 1 UNK 0.0342 46 H17 -7.3283 2.1185 1.7959 H 1 UNK 0.0342 47 H18 -6.5259 3.6528 1.5612 H 1 UNK 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 24 1 6 4 19 ar 7 5 18 2 8 6 19 ar 9 7 24 2 10 8 11 1 11 8 13 am 12 8 14 1 13 9 12 1 14 9 18 am 15 10 20 1 16 11 12 1 17 12 13 1 18 14 15 2 19 14 19 1 20 15 16 1 21 15 17 1 22 18 20 1 23 20 21 1 24 21 22 ar 25 21 23 ar 26 22 25 ar 27 23 26 ar 28 24 28 1 29 25 27 ar 30 26 27 ar 31 9 29 1 32 10 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 20 39 1 42 22 40 1 43 23 41 1 44 25 42 1 45 26 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE FDBD00555 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7899 4.6538 -1.0306 Cl 1 UNK -0.0835 2 F -4.0599 -1.6447 1.3089 F 1 UNK -0.2048 3 O 1.2999 -1.7821 2.7833 O.2 1 UNK -0.2732 4 N 1.2196 0.0702 1.3716 N.am 1 UNK -0.2642 5 N1 4.2387 -0.8855 -0.6200 N.4 1 UNK 0.2360 6 N2 -1.6185 -0.9191 1.8054 N.2 1 UNK -0.2733 7 C 2.6367 -0.0557 1.0308 C.3 1 UNK 0.0599 8 C1 2.8232 -0.7963 -0.2853 C.3 1 UNK -0.0154 9 C2 0.4686 1.1313 0.7576 C.ar 1 UNK 0.0458 10 C3 4.8228 0.4505 -0.7537 C.3 1 UNK -0.0348 11 C4 4.4302 -1.6484 -1.8551 C.3 1 UNK -0.0348 12 C5 -0.9174 1.0507 0.5094 C.ar 1 UNK 0.0234 13 C6 0.6923 -0.8127 2.3213 C.2 1 UNK 0.2414 14 C7 -1.7037 -0.1980 0.7389 C.2 1 UNK 0.0778 15 C8 -0.6904 -0.4948 2.8323 C.3 1 UNK 0.1170 16 C9 1.1330 2.3105 0.3658 C.ar 1 UNK -0.0383 17 C10 -1.6094 2.1474 -0.0362 C.ar 1 UNK -0.0324 18 C11 6.3134 0.3721 -1.0367 C.3 1 UNK -0.0245 19 C12 3.8314 -3.0398 -1.7395 C.3 1 UNK -0.0245 20 C13 -2.6384 -0.6673 -0.3245 C.ar 1 UNK 0.0357 21 C14 0.4421 3.3881 -0.1940 C.ar 1 UNK -0.0416 22 C15 -0.9307 3.3113 -0.3835 C.ar 1 UNK 0.0417 23 C16 -3.7819 -1.3752 0.0254 C.ar 1 UNK 0.1325 24 C17 -2.3542 -0.3898 -1.6562 C.ar 1 UNK -0.0498 25 C18 -4.6543 -1.8120 -0.9716 C.ar 1 UNK -0.0258 26 C19 -3.2267 -0.8267 -2.6530 C.ar 1 UNK -0.0610 27 C20 -4.3766 -1.5378 -2.3107 C.ar 1 UNK -0.0590 28 H 4.7143 -1.3729 0.1393 H 1 UNK 0.2034 29 H1 3.1360 -0.5951 1.8084 H 1 UNK 0.0521 30 H2 3.0487 0.9264 0.9279 H 1 UNK 0.0521 31 H3 2.4190 -1.7829 -0.1953 H 1 UNK 0.0830 32 H4 2.3156 -0.2612 -1.0605 H 1 UNK 0.0830 33 H5 4.6682 0.9918 0.1563 H 1 UNK 0.0812 34 H6 4.3478 0.9477 -1.5735 H 1 UNK 0.0812 35 H7 5.4782 -1.7347 -2.0531 H 1 UNK 0.0812 36 H8 3.9370 -1.1323 -2.6522 H 1 UNK 0.0812 37 H9 -0.8787 -1.0253 3.7422 H 1 UNK 0.0605 38 H10 -0.7947 0.5499 3.0390 H 1 UNK 0.0605 39 H11 2.1545 2.3798 0.4955 H 1 UNK 0.0637 40 H12 -2.6296 2.0881 -0.1801 H 1 UNK 0.0639 41 H13 6.8049 -0.1231 -0.2255 H 1 UNK 0.0281 42 H14 6.7087 1.3607 -1.1431 H 1 UNK 0.0281 43 H15 6.4764 -0.1765 -1.9408 H 1 UNK 0.0281 44 H16 4.3138 -3.5709 -0.9457 H 1 UNK 0.0281 45 H17 3.9739 -3.5670 -2.6596 H 1 UNK 0.0281 46 H18 2.7847 -2.9615 -1.5317 H 1 UNK 0.0281 47 H19 0.9531 4.2422 -0.4669 H 1 UNK 0.0633 48 H20 -1.5025 0.1365 -1.9063 H 1 UNK 0.0625 49 H21 -5.5053 -2.3381 -0.7184 H 1 UNK 0.0646 50 H22 -3.0213 -0.6237 -3.6438 H 1 UNK 0.0618 51 H23 -5.0220 -1.8611 -3.0482 H 1 UNK 0.0618 @BOND 1 1 22 1 2 2 23 1 3 3 13 2 4 4 7 1 5 4 9 1 6 4 13 am 7 5 8 1 8 5 10 1 9 5 11 1 10 6 14 2 11 6 15 1 12 7 8 1 13 9 12 ar 14 9 16 ar 15 10 18 1 16 11 19 1 17 12 14 1 18 12 17 ar 19 13 15 1 20 14 20 1 21 16 21 ar 22 17 22 ar 23 20 23 ar 24 20 24 ar 25 21 22 ar 26 23 25 ar 27 24 26 ar 28 25 27 ar 29 26 27 ar 30 5 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 19 46 1 49 21 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 27 51 1 @MOLECULE FDBD00556 70 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6705 -3.8856 -1.0048 O.2 1 UNK -0.2694 2 O1 3.7575 -4.3407 -0.5504 O.co2 1 UNK -0.5479 3 O2 5.6744 1.9966 -0.4377 O.3 1 UNK -0.4914 4 O3 4.0370 2.6095 1.7220 O.3 1 UNK -0.4914 5 O4 2.4514 -3.8182 1.2432 O.co2 1 UNK -0.5479 6 O5 -5.6036 -0.1222 0.5184 O.3 1 UNK -0.4610 7 O6 -5.0192 -1.5199 -1.2190 O.2 1 UNK -0.2444 8 N 0.8279 -2.2866 -0.2085 N.am 1 UNK -0.2840 9 N1 -2.5706 -1.9419 -0.1692 N.4 1 UNK 0.2457 10 C 1.9609 -2.8703 -0.9296 C.3 1 UNK 0.0699 11 C1 2.8352 -1.8174 -1.6037 C.3 1 UNK -0.0033 12 C2 1.0982 -1.1573 0.6966 C.3 1 UNK 0.0409 13 C3 3.1591 -0.6567 -0.7036 C.ar 1 UNK -0.0369 14 C4 2.3218 -0.3401 0.3758 C.ar 1 UNK -0.0232 15 C5 -1.4825 -2.4140 0.6689 C.3 1 UNK 0.0531 16 C6 -0.4127 -2.9379 -0.2586 C.2 1 UNK 0.2643 17 C7 -3.4205 -1.0024 0.5527 C.3 1 UNK 0.0770 18 C8 4.2784 0.1440 -0.9730 C.ar 1 UNK -0.0127 19 C9 2.7213 -3.7117 0.0562 C.2 1 UNK 0.0625 20 C10 2.6343 0.7618 1.1863 C.ar 1 UNK -0.0114 21 C11 -2.7934 0.3997 0.6149 C.3 1 UNK 0.0048 22 C12 -1.9469 -3.5177 1.5967 C.3 1 UNK -0.0129 23 C13 4.5780 1.2372 -0.1612 C.ar 1 UNK 0.1618 24 C14 3.7573 1.5448 0.9199 C.ar 1 UNK 0.1618 25 C15 -2.5536 1.0712 -0.7447 C.3 1 UNK -0.0220 26 C16 -4.7514 -0.9345 -0.1777 C.2 1 UNK 0.3560 27 C17 -1.9951 2.4681 -0.6428 C.ar 1 UNK -0.0471 28 C18 -2.8590 3.5612 -0.5724 C.ar 1 UNK -0.0586 29 C19 -0.6147 2.6675 -0.6185 C.ar 1 UNK -0.0586 30 C20 5.4907 3.1044 -1.3172 C.3 1 UNK 0.0790 31 C21 3.1454 2.8552 2.8079 C.3 1 UNK 0.0790 32 C22 -6.9089 0.0331 -0.0474 C.3 1 UNK 0.0899 33 C23 -2.3425 4.8535 -0.4779 C.ar 1 UNK -0.0615 34 C24 -0.0983 3.9599 -0.5239 C.ar 1 UNK -0.0615 35 C25 -0.9624 5.0528 -0.4537 C.ar 1 UNK -0.0617 36 C26 -7.7228 0.9547 0.8358 C.3 1 UNK -0.0306 37 H -3.1329 -2.7396 -0.4656 H 1 UNK 0.2030 38 H1 -2.1726 -1.4634 -0.9773 H 1 UNK 0.2030 39 H2 1.6110 -3.4762 -1.7392 H 1 UNK 0.0565 40 H3 2.3196 -1.4471 -2.4651 H 1 UNK 0.0335 41 H4 3.7603 -2.2886 -1.8629 H 1 UNK 0.0335 42 H5 1.2150 -1.5494 1.6853 H 1 UNK 0.0514 43 H6 0.2672 -0.4920 0.5882 H 1 UNK 0.0514 44 H7 -1.1145 -1.6184 1.2826 H 1 UNK 0.0947 45 H8 -3.5445 -1.3392 1.5607 H 1 UNK 0.0969 46 H9 4.8848 -0.0776 -1.7781 H 1 UNK 0.0658 47 H10 2.0272 0.9952 1.9875 H 1 UNK 0.0659 48 H11 -1.8507 0.3185 1.1145 H 1 UNK 0.0329 49 H12 -3.4992 1.0173 1.1299 H 1 UNK 0.0329 50 H13 -2.3236 -4.3351 1.0181 H 1 UNK 0.0289 51 H14 -2.7212 -3.1453 2.2344 H 1 UNK 0.0289 52 H15 -1.1239 -3.8523 2.1930 H 1 UNK 0.0289 53 H16 -3.4862 1.1179 -1.2672 H 1 UNK 0.0315 54 H17 -1.8250 0.4808 -1.2600 H 1 UNK 0.0315 55 H18 -3.8803 3.4137 -0.5902 H 1 UNK 0.0620 56 H19 0.0245 1.8589 -0.6705 H 1 UNK 0.0620 57 H20 6.4227 3.6130 -1.4496 H 1 UNK 0.0660 58 H21 4.7732 3.7781 -0.8973 H 1 UNK 0.0660 59 H22 5.1383 2.7531 -2.2645 H 1 UNK 0.0660 60 H23 3.4769 3.7133 3.3544 H 1 UNK 0.0660 61 H24 3.1295 2.0039 3.4559 H 1 UNK 0.0660 62 H25 2.1610 3.0327 2.4280 H 1 UNK 0.0660 63 H26 -7.3890 -0.9212 -0.1089 H 1 UNK 0.0694 64 H27 -6.8298 0.4505 -1.0294 H 1 UNK 0.0694 65 H28 -2.9816 5.6621 -0.4259 H 1 UNK 0.0618 66 H29 0.9229 4.1075 -0.5058 H 1 UNK 0.0618 67 H30 -0.5803 6.0089 -0.3838 H 1 UNK 0.0618 68 H31 -7.7992 0.5334 1.8164 H 1 UNK 0.0262 69 H32 -8.7021 1.0731 0.4212 H 1 UNK 0.0262 70 H33 -7.2424 1.9090 0.8941 H 1 UNK 0.0262 @BOND 1 1 16 2 2 2 19 ar 3 3 23 1 4 3 30 1 5 4 24 1 6 4 31 1 7 5 19 ar 8 6 26 1 9 6 32 1 10 7 26 2 11 8 10 1 12 8 12 1 13 8 16 am 14 9 15 1 15 9 17 1 16 10 11 1 17 10 19 1 18 11 13 1 19 12 14 1 20 13 14 ar 21 13 18 ar 22 14 20 ar 23 15 16 1 24 15 22 1 25 17 21 1 26 17 26 1 27 18 23 ar 28 20 24 ar 29 21 25 1 30 23 24 ar 31 25 27 1 32 27 28 ar 33 27 29 ar 34 28 33 ar 35 29 34 ar 36 32 36 1 37 33 35 ar 38 34 35 ar 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 15 44 1 47 17 45 1 48 18 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 22 52 1 55 25 53 1 56 25 54 1 57 28 55 1 58 29 56 1 59 30 57 1 60 30 58 1 61 30 59 1 62 31 60 1 63 31 61 1 64 31 62 1 65 32 63 1 66 32 64 1 67 33 65 1 68 34 66 1 69 35 67 1 70 36 68 1 71 36 69 1 72 36 70 1 @MOLECULE FDBD00557 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2454 -2.3041 0.1576 O.3 1 UNK -0.5067 2 N -0.2315 0.2729 -0.5069 N.pl3 1 UNK -0.2883 3 N1 2.4254 2.0521 -0.4443 N.pl3 1 UNK -0.2324 4 N2 0.5801 3.2607 0.1156 N.2 1 UNK -0.0823 5 C 0.2260 1.3337 -1.3592 C.3 1 UNK 0.1196 6 C1 1.0795 2.2398 -0.5339 C.2 1 UNK 0.2988 7 C2 3.0108 3.0739 0.3697 C.3 1 UNK 0.1195 8 C3 1.7676 3.8735 0.7874 C.3 1 UNK 0.1672 9 C4 0.7076 -0.7762 -0.2439 C.ar 1 UNK 0.0345 10 C5 -1.6259 0.2016 -0.1788 C.ar 1 UNK 0.0379 11 C6 0.9200 -1.7495 -1.2045 C.ar 1 UNK -0.0401 12 C7 1.3809 -0.7919 0.9651 C.ar 1 UNK -0.0401 13 C8 -2.2543 -1.0306 -0.1733 C.ar 1 UNK 0.0012 14 C9 -2.3074 1.3664 0.1248 C.ar 1 UNK -0.0401 15 C10 2.5228 -2.8026 0.2649 C.ar 1 UNK -0.0503 16 C11 1.8349 -2.7707 -0.9481 C.ar 1 UNK -0.0571 17 C12 2.2957 -1.8132 1.2215 C.ar 1 UNK -0.0571 18 C13 -3.6101 -1.1005 0.1467 C.ar 1 UNK 0.1186 19 C14 -3.6632 1.2963 0.4447 C.ar 1 UNK -0.0566 20 C15 -4.3145 0.0630 0.4557 C.ar 1 UNK -0.0201 21 C16 3.5007 -3.8947 0.5392 C.3 1 UNK -0.0397 22 H -3.7720 -3.0856 -0.0500 H 1 UNK 0.2921 23 H1 2.9230 1.3206 -0.8762 H 1 UNK 0.2912 24 H2 -0.6106 1.8752 -1.7489 H 1 UNK 0.0592 25 H3 0.7834 0.9398 -2.1832 H 1 UNK 0.0592 26 H4 3.6948 3.6770 -0.1901 H 1 UNK 0.0765 27 H5 3.5899 2.7034 1.1896 H 1 UNK 0.0765 28 H6 1.6472 3.8298 1.8497 H 1 UNK 0.0829 29 H7 1.8702 4.8992 0.5004 H 1 UNK 0.0829 30 H8 0.4076 -1.7201 -2.0998 H 1 UNK 0.0636 31 H9 1.2082 -0.0568 1.6685 H 1 UNK 0.0636 32 H10 -1.7267 -1.8873 -0.4030 H 1 UNK 0.0673 33 H11 -1.8190 2.2755 0.1147 H 1 UNK 0.0636 34 H12 2.0029 -3.5027 -1.6559 H 1 UNK 0.0621 35 H13 2.8045 -1.8368 2.1190 H 1 UNK 0.0621 36 H14 -4.1845 2.1571 0.6733 H 1 UNK 0.0619 37 H15 -5.3176 0.0113 0.6925 H 1 UNK 0.0654 38 H16 3.5423 -4.5556 -0.3012 H 1 UNK 0.0278 39 H17 3.1925 -4.4399 1.4068 H 1 UNK 0.0278 40 H18 4.4690 -3.4721 0.7089 H 1 UNK 0.0278 @BOND 1 1 18 1 2 2 5 1 3 2 9 1 4 2 10 1 5 3 6 1 6 3 7 1 7 4 6 2 8 4 8 1 9 5 6 1 10 7 8 1 11 9 11 ar 12 9 12 ar 13 10 13 ar 14 10 14 ar 15 11 16 ar 16 12 17 ar 17 13 18 ar 18 14 19 ar 19 15 16 ar 20 15 17 ar 21 15 21 1 22 18 20 ar 23 19 20 ar 24 1 22 1 25 3 23 1 26 5 24 1 27 5 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE FDBD00558 37 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0021 0.9599 1.7135 O.3 1 UNK -0.4398 2 O1 -0.0068 -2.4311 -0.5474 O.3 1 UNK -0.4549 3 O2 0.0091 3.0945 2.6090 O.2 1 UNK -0.2449 4 O3 4.6979 -2.8198 -0.2140 O.3 1 UNK -0.5066 5 O4 -4.7134 -2.7945 -0.2137 O.3 1 UNK -0.5066 6 C 0.0007 0.3357 0.3902 C.3 1 UNK 0.1963 7 C1 0.0043 1.5319 -0.5063 C.ar 1 UNK 0.0190 8 C2 1.2571 -0.5027 0.2617 C.ar 1 UNK 0.0474 9 C3 -1.2604 -0.4956 0.2611 C.ar 1 UNK 0.0474 10 C4 0.0074 2.6874 0.2541 C.ar 1 UNK 0.0667 11 C5 1.1756 -1.8169 -0.2123 C.ar 1 UNK 0.1395 12 C6 -1.1858 -1.8105 -0.2124 C.ar 1 UNK 0.1395 13 C7 0.0057 2.3307 1.6647 C.2 1 UNK 0.3411 14 C8 0.0050 1.6085 -1.8903 C.ar 1 UNK -0.0533 15 C9 2.5258 0.0142 0.5789 C.ar 1 UNK -0.0471 16 C10 -2.5263 0.0284 0.5775 C.ar 1 UNK -0.0471 17 C11 0.0115 3.9515 -0.3060 C.ar 1 UNK -0.0474 18 C12 2.3287 -2.5918 -0.3762 C.ar 1 UNK 0.0226 19 C13 -2.3432 -2.5793 -0.3758 C.ar 1 UNK 0.0226 20 C14 0.0091 2.8732 -2.4859 C.ar 1 UNK -0.0613 21 C15 3.6759 -0.7614 0.4221 C.ar 1 UNK -0.0195 22 C16 -3.6806 -0.7411 0.4209 C.ar 1 UNK -0.0195 23 C17 0.0124 4.0369 -1.6985 C.ar 1 UNK -0.0610 24 C18 3.5773 -2.0638 -0.0574 C.ar 1 UNK 0.1204 25 C19 -3.5890 -2.0445 -0.0576 C.ar 1 UNK 0.1204 26 H 4.6301 -3.6967 -0.5370 H 1 UNK 0.2921 27 H1 -4.6502 -3.6720 -0.5360 H 1 UNK 0.2921 28 H2 0.0026 0.7527 -2.4670 H 1 UNK 0.0622 29 H3 2.6078 0.9803 0.9325 H 1 UNK 0.0624 30 H4 -2.6032 0.9952 0.9303 H 1 UNK 0.0624 31 H5 0.0138 4.7989 0.2831 H 1 UNK 0.0626 32 H6 2.2539 -3.5568 -0.7341 H 1 UNK 0.0691 33 H7 -2.2736 -3.5450 -0.7330 H 1 UNK 0.0691 34 H8 0.0097 2.9530 -3.5148 H 1 UNK 0.0618 35 H9 4.5996 -0.3686 0.6619 H 1 UNK 0.0654 36 H10 -4.6022 -0.3431 0.6601 H 1 UNK 0.0654 37 H11 0.0155 4.9628 -2.1542 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 13 1 3 2 11 1 4 2 12 1 5 3 13 2 6 4 24 1 7 5 25 1 8 6 7 1 9 6 8 1 10 6 9 1 11 7 10 ar 12 7 14 ar 13 8 11 ar 14 8 15 ar 15 9 12 ar 16 9 16 ar 17 10 13 1 18 10 17 ar 19 11 18 ar 20 12 19 ar 21 14 20 ar 22 15 21 ar 23 16 22 ar 24 17 23 ar 25 18 24 ar 26 19 25 ar 27 20 23 ar 28 21 24 ar 29 22 25 ar 30 4 26 1 31 5 27 1 32 14 28 1 33 15 29 1 34 16 30 1 35 17 31 1 36 18 32 1 37 19 33 1 38 20 34 1 39 21 35 1 40 22 36 1 41 23 37 1 @MOLECULE FDBD00559 68 72 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2517 0.7313 -0.2023 O.3 1 UNK -0.3431 2 O1 4.4607 1.2284 -0.9096 O.3 1 UNK -0.3454 3 O2 3.0581 -1.6787 1.0634 O.3 1 UNK -0.3806 4 O3 5.9337 3.3192 0.4251 O.3 1 UNK -0.3836 5 O4 -0.4387 1.5169 -1.3966 O.3 1 UNK -0.5057 6 O5 -1.3930 -3.4227 0.8730 O.3 1 UNK -0.5057 7 O6 4.2652 -3.5777 -1.3334 O.2 1 UNK -0.2946 8 O7 -2.8852 2.0391 -1.0702 O.2 1 UNK -0.2864 9 O8 -3.8031 -2.7393 1.1370 O.2 1 UNK -0.2865 10 O9 -5.3454 2.7178 -0.8335 O.3 1 UNK -0.4944 11 N 3.6875 4.2360 1.9354 N.4 1 UNK 0.2228 12 C 1.7316 -0.1993 -1.1496 C.3 1 UNK 0.0934 13 C1 2.6223 -2.3404 -0.1175 C.3 1 UNK 0.1300 14 C2 2.6925 -1.3827 -1.3090 C.3 1 UNK 0.0140 15 C3 1.2055 -2.8957 0.0612 C.3 1 UNK 0.0122 16 C4 0.3545 -0.6091 -0.6900 C.ar 1 UNK 0.0302 17 C5 0.1156 -1.8594 -0.0944 C.ar 1 UNK 0.0070 18 C6 3.1080 1.6822 -0.8285 C.3 1 UNK 0.1655 19 C7 3.0183 3.0196 -0.0911 C.3 1 UNK 0.0439 20 C8 3.6919 2.9280 1.2829 C.3 1 UNK 0.0093 21 C9 5.1209 2.3859 1.1386 C.3 1 UNK 0.1234 22 C10 5.0964 1.0596 0.3645 C.3 1 UNK 0.0900 23 C11 -0.7078 0.3005 -0.8319 C.ar 1 UNK 0.1345 24 C12 3.5856 -3.4765 -0.3132 C.2 1 UNK 0.1620 25 C13 -1.1848 -2.1871 0.3249 C.ar 1 UNK 0.1322 26 C14 -1.9979 -0.0318 -0.4033 C.ar 1 UNK 0.0784 27 C15 -2.2367 -1.2766 0.1737 C.ar 1 UNK 0.0782 28 C16 6.4966 0.5151 0.1023 C.3 1 UNK -0.0359 29 C17 3.6801 -4.4831 0.8013 C.3 1 UNK -0.0032 30 C18 -3.0967 0.9419 -0.5688 C.2 1 UNK 0.2016 31 C19 -3.5938 -1.6458 0.6265 C.2 1 UNK 0.1982 32 C20 -4.4553 0.5723 -0.1221 C.ar 1 UNK 0.0748 33 C21 -4.6954 -0.6767 0.4543 C.ar 1 UNK 0.0367 34 C22 -5.5073 1.4826 -0.2792 C.ar 1 UNK 0.1316 35 C23 -5.9874 -1.0158 0.8734 C.ar 1 UNK -0.0500 36 C24 -6.7934 1.1407 0.1395 C.ar 1 UNK -0.0192 37 C25 -7.0331 -0.1058 0.7147 C.ar 1 UNK -0.0576 38 C26 -5.0220 3.7871 0.0524 C.3 1 UNK 0.0788 39 H 2.4727 -0.9276 1.2479 H 1 UNK 0.2108 40 H1 5.9564 4.1616 0.9055 H 1 UNK 0.2102 41 H2 0.4317 1.7208 -1.6774 H 1 UNK 0.2922 42 H3 -0.6774 -4.0202 0.9669 H 1 UNK 0.2922 43 H4 2.7278 4.5715 2.0180 H 1 UNK 0.1998 44 H5 4.2315 4.8954 1.3789 H 1 UNK 0.1998 45 H6 4.1002 4.1538 2.8646 H 1 UNK 0.1998 46 H7 1.6432 0.2402 -2.1212 H 1 UNK 0.0649 47 H8 3.6913 -1.0082 -1.3932 H 1 UNK 0.0326 48 H9 2.4079 -1.9245 -2.1867 H 1 UNK 0.0326 49 H10 1.1307 -3.3183 1.0414 H 1 UNK 0.0347 50 H11 1.0568 -3.6204 -0.7119 H 1 UNK 0.0347 51 H12 2.7736 1.8114 -1.8367 H 1 UNK 0.0912 52 H13 1.9888 3.2803 0.0393 H 1 UNK 0.0370 53 H14 3.5201 3.7660 -0.6708 H 1 UNK 0.0370 54 H15 3.1398 2.2482 1.8977 H 1 UNK 0.0878 55 H16 5.5272 2.2323 2.1165 H 1 UNK 0.0676 56 H17 4.5549 0.3707 0.9786 H 1 UNK 0.0622 57 H18 7.0380 1.2041 -0.5118 H 1 UNK 0.0255 58 H19 6.4246 -0.4281 -0.3978 H 1 UNK 0.0255 59 H20 7.0096 0.3873 1.0326 H 1 UNK 0.0255 60 H21 4.3948 -5.2361 0.5422 H 1 UNK 0.0307 61 H22 2.7233 -4.9370 0.9540 H 1 UNK 0.0307 62 H23 3.9894 -3.9920 1.7002 H 1 UNK 0.0307 63 H24 -6.1663 -1.9385 1.2996 H 1 UNK 0.0625 64 H25 -7.5686 1.8120 0.0231 H 1 UNK 0.0654 65 H26 -7.9854 -0.3562 1.0237 H 1 UNK 0.0619 66 H27 -4.9232 4.6949 -0.5054 H 1 UNK 0.0660 67 H28 -4.0993 3.5717 0.5496 H 1 UNK 0.0660 68 H29 -5.8008 3.8972 0.7778 H 1 UNK 0.0660 @BOND 1 1 12 1 2 1 18 1 3 2 18 1 4 2 22 1 5 3 13 1 6 4 21 1 7 5 23 1 8 6 25 1 9 7 24 2 10 8 30 2 11 9 31 2 12 10 34 1 13 10 38 1 14 11 20 1 15 12 14 1 16 12 16 1 17 13 14 1 18 13 15 1 19 13 24 1 20 15 17 1 21 16 17 ar 22 16 23 ar 23 17 25 ar 24 18 19 1 25 19 20 1 26 20 21 1 27 21 22 1 28 22 28 1 29 23 26 ar 30 24 29 1 31 25 27 ar 32 26 27 ar 33 26 30 1 34 27 31 1 35 30 32 1 36 31 33 1 37 32 33 ar 38 32 34 ar 39 33 35 ar 40 34 36 ar 41 35 37 ar 42 36 37 ar 43 3 39 1 44 4 40 1 45 5 41 1 46 6 42 1 47 11 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 18 51 1 56 19 52 1 57 19 53 1 58 20 54 1 59 21 55 1 60 22 56 1 61 28 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 29 62 1 67 35 63 1 68 36 64 1 69 37 65 1 70 38 66 1 71 38 67 1 72 38 68 1 @MOLECULE FDBD00560 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.5979 2.9547 0.0275 Cl 1 UNK -0.0815 2 S -4.3876 0.2607 0.0070 S.O2 1 UNK 0.0574 3 O 4.2460 0.0886 -0.9667 O.2 1 UNK -0.4662 4 O1 -4.8763 -0.9877 0.5703 O.2 1 UNK -0.1532 5 O2 -4.8239 1.5312 0.5643 O.2 1 UNK -0.1532 6 O3 -0.7623 -3.3535 0.6945 O.co2 1 UNK -0.5446 7 O4 1.1084 -2.6916 -0.4139 O.co2 1 UNK -0.5446 8 N 1.5602 0.0029 0.0910 N.pl3 1 UNK -0.3362 9 N1 -4.6831 0.2647 -1.6747 N.3 1 UNK -0.2035 10 C 0.1490 0.0623 0.0712 C.ar 1 UNK 0.0379 11 C1 -2.6358 0.2221 0.0318 C.ar 1 UNK 0.1239 12 C2 -0.6166 -1.1037 0.0626 C.ar 1 UNK 0.0201 13 C3 -2.0089 -1.0238 0.0429 C.ar 1 UNK -0.0233 14 C4 2.3845 1.1702 0.1004 C.3 1 UNK 0.0673 15 C5 -0.4779 1.3084 0.0602 C.ar 1 UNK -0.0200 16 C6 -1.8704 1.3883 0.0405 C.ar 1 UNK 0.0690 17 C7 3.8493 0.8225 0.0858 C.ar 1 UNK 0.1217 18 C8 0.0082 -2.4205 0.0736 C.2 1 UNK 0.0735 19 C9 4.8556 1.1107 0.9398 C.ar 1 UNK -0.0192 20 C10 6.0013 0.5011 0.3752 C.ar 1 UNK -0.0236 21 C11 5.5782 -0.1077 -0.7833 C.ar 1 UNK 0.0921 22 H 1.9945 -0.8806 0.0987 H 1 UNK 0.1465 23 H1 -5.6889 0.2866 -1.8431 H 1 UNK 0.1442 24 H2 -4.2868 -0.5777 -2.0915 H 1 UNK 0.1442 25 H3 -2.5752 -1.8865 0.0365 H 1 UNK 0.0644 26 H4 2.1721 1.7367 0.9829 H 1 UNK 0.0542 27 H5 2.1689 1.7358 -0.7819 H 1 UNK 0.0542 28 H6 0.0885 2.1711 0.0666 H 1 UNK 0.0651 29 H7 4.8008 1.6567 1.8138 H 1 UNK 0.0652 30 H8 6.9605 0.5113 0.7559 H 1 UNK 0.0649 31 H9 6.1876 -0.6396 -1.4242 H 1 UNK 0.1029 @BOND 1 1 16 1 2 2 4 2 3 2 5 2 4 2 9 1 5 2 11 1 6 3 17 ar 7 3 21 ar 8 6 18 ar 9 7 18 ar 10 8 10 1 11 8 14 1 12 10 12 ar 13 10 15 ar 14 11 13 ar 15 11 16 ar 16 12 13 ar 17 12 18 1 18 14 17 1 19 15 16 ar 20 17 19 ar 21 19 20 ar 22 20 21 ar 23 8 22 1 24 9 23 1 25 9 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE FDBD00561 94 101 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3765 1.6080 -1.3125 O.3 1 UNK -0.2988 2 O1 -1.9349 1.2823 0.9482 O.3 1 UNK -0.3481 3 O2 -6.3213 1.0626 0.9424 O.2 1 UNK -0.2735 4 O3 -2.7674 -1.5082 -2.1688 O.2 1 UNK -0.2704 5 O4 1.6298 1.0444 -1.8637 O.2 1 UNK -0.2749 6 N -4.6103 2.4415 0.2639 N.am 1 UNK -0.2900 7 N1 -3.1739 0.3230 -0.7621 N.am 1 UNK -0.2335 8 N2 -0.1177 -0.3779 -1.2742 N.am 1 UNK -0.2796 9 N3 3.8371 -2.6409 -0.8505 N.4 1 UNK 0.2390 10 N4 8.9537 -0.1552 1.1174 N.4 1 UNK 0.2296 11 C -3.3827 2.6789 -0.4813 C.3 1 UNK 0.0987 12 C1 -2.4414 1.4938 -0.3625 C.3 1 UNK 0.2691 13 C2 -2.9047 4.0392 0.0254 C.3 1 UNK -0.0261 14 C3 -4.4897 0.0073 -0.2149 C.3 1 UNK 0.1076 15 C4 -5.1190 3.6717 0.8507 C.3 1 UNK 0.0154 16 C5 -4.2257 4.7659 0.2781 C.3 1 UNK -0.0352 17 C6 -1.1822 0.3289 -1.9311 C.3 1 UNK 0.2150 18 C7 -5.2312 1.2144 0.3852 C.2 1 UNK 0.2367 19 C8 -2.4678 -0.4281 -1.6843 C.2 1 UNK 0.2707 20 C9 -4.3816 -1.0994 0.8337 C.3 1 UNK -0.0227 21 C10 -0.9012 0.5194 -3.4100 C.3 1 UNK -0.0096 22 C11 2.1066 -0.8634 -0.5109 C.3 1 UNK 0.0940 23 C12 4.9358 -1.6728 -0.5856 C.3 1 UNK 0.0014 24 C13 1.2057 0.0414 -1.2957 C.2 1 UNK 0.2274 25 C14 -5.6838 -1.8321 1.0006 C.3 1 UNK -0.0389 26 C15 2.6807 -1.9457 -1.4348 C.3 1 UNK -0.0167 27 C16 4.4767 -0.3244 0.0444 C.2 1 UNK -0.0216 28 C17 6.1611 -2.3546 0.1238 C.3 1 UNK 0.0025 29 C18 3.1722 0.0035 0.0959 C.2 1 UNK -0.0625 30 C19 5.5291 0.5971 0.5365 C.3 1 UNK -0.0063 31 C20 7.1799 -1.3389 0.4964 C.3 1 UNK 0.0130 32 C21 6.7907 0.0045 0.6883 C.3 1 UNK 0.0165 33 C22 3.4411 -3.4502 0.3023 C.3 1 UNK -0.0425 34 C23 -6.6077 -1.3837 1.9357 C.3 1 UNK -0.0501 35 C24 -5.9477 -2.9483 0.2172 C.3 1 UNK -0.0501 36 C25 7.8997 0.7323 1.0894 C.3 1 UNK -0.0188 37 C26 8.5262 -1.4159 0.7628 C.3 1 UNK -0.0298 38 C27 5.4320 1.9660 0.8212 C.3 1 UNK -0.0457 39 C28 7.8166 2.0952 1.3764 C.3 1 UNK -0.0094 40 C29 -7.8160 -2.0632 2.0906 C.3 1 UNK -0.0528 41 C30 -7.1562 -3.6278 0.3720 C.3 1 UNK -0.0528 42 C31 6.5562 2.6946 1.2358 C.3 1 UNK -0.0474 43 C32 -8.0902 -3.1851 1.3086 C.3 1 UNK -0.0530 44 H -1.3444 0.5128 0.9464 H 1 UNK 0.2145 45 H1 -0.3381 -1.2023 -0.7833 H 1 UNK 0.1519 46 H2 4.2126 -3.3125 -1.5201 H 1 UNK 0.2037 47 H3 9.3439 -0.1847 2.0593 H 1 UNK 0.2016 48 H4 9.6648 0.1529 0.4543 H 1 UNK 0.2016 49 H5 -3.4859 2.7408 -1.5445 H 1 UNK 0.0572 50 H6 -2.3178 4.5448 -0.7127 H 1 UNK 0.0286 51 H7 -2.2725 3.9811 0.8867 H 1 UNK 0.0286 52 H8 -5.0730 -0.3220 -1.0493 H 1 UNK 0.0598 53 H9 -5.0432 3.6414 1.9176 H 1 UNK 0.0465 54 H10 -6.1529 3.8320 0.6267 H 1 UNK 0.0465 55 H11 -4.6305 5.1545 -0.6329 H 1 UNK 0.0281 56 H12 -4.1238 5.6089 0.9292 H 1 UNK 0.0281 57 H13 -4.1055 -0.6638 1.7712 H 1 UNK 0.0291 58 H14 -3.6426 -1.8003 0.5059 H 1 UNK 0.0291 59 H15 0.0152 1.0581 -3.5324 H 1 UNK 0.0279 60 H16 -1.7017 1.0711 -3.8570 H 1 UNK 0.0279 61 H17 -0.8190 -0.4366 -3.8835 H 1 UNK 0.0279 62 H18 1.5850 -1.3775 0.2692 H 1 UNK 0.0490 63 H19 5.2944 -1.3633 -1.5451 H 1 UNK 0.0901 64 H20 -6.5924 -2.3780 1.1467 H 1 UNK 0.0301 65 H21 1.9147 -2.6655 -1.6349 H 1 UNK 0.0825 66 H22 3.0146 -1.4614 -2.3286 H 1 UNK 0.0825 67 H23 6.6016 -3.0669 -0.5422 H 1 UNK 0.0328 68 H24 5.8183 -2.8422 1.0124 H 1 UNK 0.0328 69 H25 2.8955 0.8787 0.5675 H 1 UNK 0.0583 70 H26 4.6047 1.1128 0.6931 H 1 UNK 0.0352 71 H27 7.0942 -2.3384 0.1241 H 1 UNK 0.0359 72 H28 5.7546 0.0266 0.4222 H 1 UNK 0.0366 73 H29 3.0320 -2.8153 1.0602 H 1 UNK 0.0778 74 H30 4.2971 -3.9621 0.6897 H 1 UNK 0.0778 75 H31 2.7045 -4.1651 0.0001 H 1 UNK 0.0778 76 H32 -6.8498 -0.3747 1.6744 H 1 UNK 0.0268 77 H33 -6.1120 -1.5380 2.8713 H 1 UNK 0.0268 78 H34 -5.1671 -3.6545 0.4092 H 1 UNK 0.0268 79 H35 -6.0094 -2.5499 -0.7739 H 1 UNK 0.0268 80 H36 8.3542 1.6522 1.3927 H 1 UNK 0.0853 81 H37 8.7004 -2.0998 1.5670 H 1 UNK 0.0817 82 H38 9.0597 -1.7657 -0.0962 H 1 UNK 0.0817 83 H39 4.7011 2.0654 1.5963 H 1 UNK 0.0271 84 H40 5.2121 2.3924 -0.1352 H 1 UNK 0.0271 85 H41 8.4927 2.6056 0.7228 H 1 UNK 0.0320 86 H42 8.0517 2.1774 2.4170 H 1 UNK 0.0320 87 H43 -8.5952 -1.3553 1.8993 H 1 UNK 0.0265 88 H44 -7.7478 -2.4639 3.0804 H 1 UNK 0.0265 89 H45 -6.9122 -4.6366 0.6321 H 1 UNK 0.0265 90 H46 -7.6504 -3.4668 -0.5633 H 1 UNK 0.0265 91 H47 6.3111 3.1060 2.1927 H 1 UNK 0.0267 92 H48 6.7122 3.3583 0.4111 H 1 UNK 0.0267 93 H49 -8.9908 -2.9740 0.7707 H 1 UNK 0.0265 94 H50 -8.1188 -3.9815 2.0227 H 1 UNK 0.0265 @BOND 1 1 12 1 2 1 17 1 3 2 12 1 4 3 18 2 5 4 19 2 6 5 24 2 7 6 11 1 8 6 15 1 9 6 18 am 10 7 12 1 11 7 14 1 12 7 19 am 13 8 17 1 14 8 24 am 15 9 23 1 16 9 26 1 17 9 33 1 18 10 36 1 19 10 37 1 20 11 12 1 21 11 13 1 22 13 16 1 23 14 18 1 24 14 20 1 25 15 16 1 26 17 19 1 27 17 21 1 28 20 25 1 29 22 24 1 30 22 26 1 31 22 29 1 32 23 27 1 33 23 28 1 34 25 34 1 35 25 35 1 36 27 29 2 37 27 30 1 38 28 31 1 39 30 32 1 40 30 38 1 41 31 32 1 42 31 37 1 43 32 36 1 44 34 40 1 45 35 41 1 46 36 39 1 47 38 42 1 48 39 42 1 49 40 43 1 50 41 43 1 51 2 44 1 52 8 45 1 53 9 46 1 54 10 47 1 55 10 48 1 56 11 49 1 57 13 50 1 58 13 51 1 59 14 52 1 60 15 53 1 61 15 54 1 62 16 55 1 63 16 56 1 64 20 57 1 65 20 58 1 66 21 59 1 67 21 60 1 68 21 61 1 69 22 62 1 70 23 63 1 71 25 64 1 72 26 65 1 73 26 66 1 74 28 67 1 75 28 68 1 76 29 69 1 77 30 70 1 78 31 71 1 79 32 72 1 80 33 73 1 81 33 74 1 82 33 75 1 83 34 76 1 84 34 77 1 85 35 78 1 86 35 79 1 87 36 80 1 88 37 81 1 89 37 82 1 90 38 83 1 91 38 84 1 92 39 85 1 93 39 86 1 94 40 87 1 95 40 88 1 96 41 89 1 97 41 90 1 98 42 91 1 99 42 92 1 100 43 93 1 101 43 94 1 @MOLECULE FDBD00562 24 26 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.0403 -3.4421 0.0714 Cl 1 UNK -0.0801 2 S -1.0712 2.9591 -0.2754 S.2 1 UNK 0.1166 3 N 3.1169 -0.6319 -0.7893 N.pl3 1 UNK -0.2350 4 N1 0.9068 -1.1567 -0.3536 N.pl3 1 UNK -0.2030 5 N2 2.1241 0.3975 0.9727 N.2 1 UNK -0.1140 6 N3 -0.0781 1.6305 -0.3552 N.ar 1 UNK -0.1874 7 N4 -2.5413 2.2337 -0.0096 N.ar 1 UNK -0.1907 8 C 4.1957 0.1781 -0.3118 C.3 1 UNK 0.0920 9 C1 3.5344 0.8829 0.8795 C.3 1 UNK 0.1328 10 C2 2.0063 -0.4510 -0.0206 C.cat 1 UNK 0.3695 11 C3 -0.4385 -0.7955 -0.1666 C.ar 1 UNK 0.1382 12 C4 -0.8619 0.5552 -0.1756 C.ar 1 UNK 0.1375 13 C5 -2.3142 0.9109 0.0282 C.ar 1 UNK 0.1032 14 C6 -1.4458 -1.7530 0.0410 C.ar 1 UNK 0.0795 15 C7 -3.2856 -0.0982 0.2330 C.ar 1 UNK -0.0319 16 C8 -2.8074 -1.4196 0.2321 C.ar 1 UNK -0.0381 17 H 3.1697 -1.2357 -1.5651 H 1 UNK 0.2445 18 H1 1.0654 -2.0303 -0.7790 H 1 UNK 0.2513 19 H2 4.5174 0.8795 -1.0531 H 1 UNK 0.0665 20 H3 5.0797 -0.3706 -0.0620 H 1 UNK 0.0665 21 H4 4.0610 0.6463 1.7804 H 1 UNK 0.0723 22 H5 3.5560 1.9441 0.7447 H 1 UNK 0.0723 23 H6 -4.2837 0.1230 0.3743 H 1 UNK 0.0640 24 H7 -3.4835 -2.1855 0.3782 H 1 UNK 0.0634 @BOND 1 1 14 1 2 2 6 ar 3 2 7 ar 4 3 8 1 5 3 10 1 6 4 10 1 7 4 11 1 8 5 9 1 9 5 10 2 10 6 12 ar 11 7 13 ar 12 8 9 1 13 11 12 ar 14 11 14 ar 15 12 13 ar 16 13 15 ar 17 14 16 ar 18 15 16 ar 19 3 17 1 20 4 18 1 21 8 19 1 22 8 20 1 23 9 21 1 24 9 22 1 25 15 23 1 26 16 24 1 @MOLECULE FDBD00563 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1954 -0.5341 0.0000 O.2 1 UNK -0.4331 2 O1 4.6583 -2.2743 0.0007 O.2 1 UNK -0.2736 3 O2 3.6417 2.2009 -0.0003 O.2 1 UNK -0.2504 4 O3 -5.6715 -0.1748 0.0007 O.2 1 UNK -0.3937 5 O4 -4.3840 -1.9581 -0.0009 O.2 1 UNK -0.1269 6 N 2.3186 0.2604 0.0000 N.am 1 UNK -0.1678 7 N1 4.5207 0.0464 -0.0001 N.am 1 UNK -0.2373 8 N2 1.1101 0.8415 0.0003 N.2 1 UNK -0.1802 9 N3 -4.5196 -0.6995 0.0001 N.4 1 UNK 0.0427 10 C 2.5006 -1.1629 -0.0002 C.3 1 UNK 0.1159 11 C1 4.0160 -1.2334 -0.0004 C.2 1 UNK 0.2399 12 C2 3.5079 0.9850 -0.0002 C.2 1 UNK 0.3284 13 C3 -1.2587 0.4310 0.0002 C.ar 1 UNK 0.1501 14 C4 0.1288 -0.0022 0.0004 C.2 1 UNK 0.0882 15 C5 -1.7922 1.6770 0.0002 C.ar 1 UNK -0.0125 16 C6 -3.3876 0.1176 -0.0003 C.ar 1 UNK 0.2756 17 C7 -3.1936 1.4794 -0.0002 C.ar 1 UNK 0.0084 18 H -6.4342 -0.7191 0.0010 H 1 UNK 0.3293 19 H1 5.4806 0.2650 0.0002 H 1 UNK 0.1592 20 H2 2.0816 -1.6169 -0.8739 H 1 UNK 0.0582 21 H3 2.0251 -1.6786 0.8078 H 1 UNK 0.0582 22 H4 0.3376 -1.0129 0.0006 H 1 UNK 0.0883 23 H5 -1.2856 2.5761 0.0004 H 1 UNK 0.0656 24 H6 -3.9228 2.2097 -0.0004 H 1 UNK 0.0673 @BOND 1 1 13 ar 2 1 16 ar 3 2 11 2 4 3 12 2 5 4 9 1 6 5 9 2 7 6 8 1 8 6 10 1 9 6 12 am 10 7 11 am 11 7 12 am 12 8 14 2 13 9 16 1 14 10 11 1 15 13 14 1 16 13 15 ar 17 15 17 ar 18 16 17 ar 19 4 18 1 20 7 19 1 21 10 20 1 22 10 21 1 23 14 22 1 24 15 23 1 25 17 24 1 @MOLECULE FDBD00564 74 78 0 0 0 SMALL GASTEIGER @ATOM 1 Br -4.4666 -3.3234 -1.9295 Br 1 UNK -0.0826 2 O 1.2001 0.3760 -1.7363 O.3 1 UNK -0.3707 3 O1 -2.8608 1.1987 0.2475 O.3 1 UNK -0.4638 4 O2 -4.5286 2.1180 1.5411 O.2 1 UNK -0.2503 5 N 1.5813 3.0392 -0.5872 N.4 1 UNK 0.2376 6 N1 5.5599 -1.3782 0.3669 N.4 1 UNK 0.2356 7 N2 -6.9783 -1.1313 0.5318 N.4 1 UNK 0.2284 8 C 1.3633 0.5354 -0.3191 C.3 1 UNK 0.1151 9 C1 2.2686 1.8253 -0.0769 C.3 1 UNK 0.0093 10 C2 -0.0226 0.7368 0.3153 C.3 1 UNK -0.0074 11 C3 -0.6646 2.0477 -0.1529 C.3 1 UNK 0.0362 12 C4 3.7201 1.6601 -0.6784 C.3 1 UNK 0.0011 13 C5 2.0752 -0.7133 0.1804 C.3 1 UNK 0.0018 14 C6 0.2828 3.2292 0.0835 C.3 1 UNK -0.0257 15 C7 3.4764 -0.6963 0.1502 C.3 1 UNK 0.0155 16 C8 4.3178 0.3654 -0.2400 C.3 1 UNK 0.0126 17 C9 -1.9977 2.2751 0.5601 C.3 1 UNK 0.1002 18 C10 4.2507 -1.7758 0.5314 C.3 1 UNK -0.0174 19 C11 2.3809 4.2575 -0.4285 C.3 1 UNK -0.0427 20 C12 1.4836 -1.9102 0.6060 C.3 1 UNK -0.0467 21 C13 5.6110 -0.0813 -0.1023 C.3 1 UNK -0.0283 22 C14 3.6715 -2.9652 0.9712 C.3 1 UNK -0.0094 23 C15 2.2683 -3.0069 0.9978 C.3 1 UNK -0.0476 24 C16 0.4308 -0.7757 -2.0336 C.3 1 UNK 0.0374 25 C17 6.7240 -2.1916 0.6427 C.3 1 UNK -0.0428 26 C18 -4.1059 1.2399 0.8051 C.2 1 UNK 0.3154 27 C19 -4.9094 0.0582 0.4021 C.3 1 UNK 0.0972 28 C20 -4.3649 -0.8898 -0.4303 C.3 1 UNK -0.0178 29 C21 -6.1919 -0.0819 0.8606 C.3 1 UNK -0.0204 30 C22 -5.1432 -1.9841 -0.7909 C.3 1 UNK 0.0556 31 C23 -6.4320 -2.0575 -0.2877 C.3 1 UNK -0.0209 32 H 1.4414 2.8821 -1.5853 H 1 UNK 0.2034 33 H1 6.3308 -2.0112 0.5801 H 1 UNK 0.2033 34 H2 -7.8113 -0.7631 0.0726 H 1 UNK 0.2014 35 H3 -7.1606 -1.6190 1.4089 H 1 UNK 0.2014 36 H4 2.4032 1.9413 0.9782 H 1 UNK 0.0880 37 H5 0.0816 0.7606 1.3799 H 1 UNK 0.0301 38 H6 -0.6527 -0.0740 0.0145 H 1 UNK 0.0301 39 H7 -0.8518 1.9746 -1.2039 H 1 UNK 0.0387 40 H8 4.3366 2.4663 -0.3394 H 1 UNK 0.0325 41 H9 3.6576 1.6707 -1.7465 H 1 UNK 0.0325 42 H10 1.1043 -0.5239 0.5883 H 1 UNK 0.0335 43 H11 -0.1744 4.1195 -0.2950 H 1 UNK 0.0818 44 H12 0.4623 3.3031 1.1357 H 1 UNK 0.0818 45 H13 2.4477 -0.4343 0.0157 H 1 UNK 0.0364 46 H14 4.5797 1.3302 -0.6214 H 1 UNK 0.0359 47 H15 -1.8395 2.3161 1.6176 H 1 UNK 0.0702 48 H16 -2.4323 3.1993 0.2409 H 1 UNK 0.0702 49 H17 4.3692 -2.7737 0.8989 H 1 UNK 0.0854 50 H18 2.5423 4.4451 0.6125 H 1 UNK 0.0778 51 H19 1.8604 5.0850 -0.8636 H 1 UNK 0.0778 52 H20 3.3237 4.1317 -0.9186 H 1 UNK 0.0778 53 H21 0.8689 -2.2493 -0.2015 H 1 UNK 0.0269 54 H22 1.0068 -1.6242 1.5202 H 1 UNK 0.0269 55 H23 6.1080 -0.0559 -1.0495 H 1 UNK 0.0817 56 H24 6.1521 0.5422 0.5785 H 1 UNK 0.0817 57 H25 4.0210 -3.1486 1.9658 H 1 UNK 0.0320 58 H26 3.9630 -3.7039 0.2541 H 1 UNK 0.0320 59 H27 1.9809 -3.8216 0.3665 H 1 UNK 0.0267 60 H28 2.0652 -3.0651 2.0467 H 1 UNK 0.0267 61 H29 0.3251 -0.8700 -3.0942 H 1 UNK 0.0524 62 H30 -0.5365 -0.6839 -1.5855 H 1 UNK 0.0524 63 H31 0.9227 -1.6431 -1.6457 H 1 UNK 0.0524 64 H32 7.6099 -1.6181 0.4658 H 1 UNK 0.0778 65 H33 6.7201 -3.0487 0.0021 H 1 UNK 0.0778 66 H34 6.7030 -2.5096 1.6641 H 1 UNK 0.0778 67 H35 -5.1225 -0.9803 0.2572 H 1 UNK 0.0467 68 H36 -3.4904 -1.2706 0.0546 H 1 UNK 0.0287 69 H37 -4.2052 -0.3683 -1.3508 H 1 UNK 0.0287 70 H38 -6.1250 -0.0861 1.9285 H 1 UNK 0.0822 71 H39 -6.6883 0.7239 0.3614 H 1 UNK 0.0822 72 H40 -4.7593 -2.7699 -1.4073 H 1 UNK 0.0471 73 H41 -7.0745 -2.1037 -1.1420 H 1 UNK 0.0825 74 H42 -6.3429 -2.8904 0.3781 H 1 UNK 0.0825 @BOND 1 1 30 1 2 2 8 1 3 2 24 1 4 3 17 1 5 3 26 1 6 4 26 2 7 5 9 1 8 5 14 1 9 5 19 1 10 6 18 1 11 6 21 1 12 6 25 1 13 7 29 1 14 7 31 1 15 8 9 1 16 8 10 1 17 8 13 1 18 9 12 1 19 10 11 1 20 11 14 1 21 11 17 1 22 12 16 1 23 13 15 1 24 13 20 1 25 15 16 1 26 15 18 1 27 16 21 1 28 18 22 1 29 20 23 1 30 22 23 1 31 26 27 1 32 27 28 1 33 27 29 1 34 28 30 1 35 30 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 9 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 15 45 1 50 16 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 19 50 1 55 19 51 1 56 19 52 1 57 20 53 1 58 20 54 1 59 21 55 1 60 21 56 1 61 22 57 1 62 22 58 1 63 23 59 1 64 23 60 1 65 24 61 1 66 24 62 1 67 24 63 1 68 25 64 1 69 25 65 1 70 25 66 1 71 27 67 1 72 28 68 1 73 28 69 1 74 29 70 1 75 29 71 1 76 30 72 1 77 31 73 1 78 31 74 1 @MOLECULE FDBD00565 60 65 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6465 -0.5171 1.4529 O.3 1 UNK -0.3635 2 O1 4.5825 -0.9615 -0.3254 O.3 1 UNK -0.4575 3 O2 -2.0516 3.3512 -0.0402 O.3 1 UNK -0.4677 4 O3 -0.6927 2.0024 1.2523 O.2 1 UNK -0.2505 5 O4 6.8006 -1.1027 0.2416 O.2 1 UNK -0.2508 6 O5 -6.3460 -0.8041 0.6907 O.2 1 UNK -0.2927 7 C -0.8433 -0.7873 0.0589 C.3 1 UNK 0.1088 8 C1 -0.2064 0.2326 -0.8809 C.3 1 UNK 0.0080 9 C2 2.1099 -0.6802 -0.2260 C.3 1 UNK 0.0134 10 C3 1.2337 0.5764 -0.4591 C.3 1 UNK -0.0255 11 C4 0.0816 -1.6437 0.9315 C.3 1 UNK 0.0902 12 C5 -2.2796 -1.2454 -0.3035 C.3 1 UNK 0.0215 13 C6 1.5725 -1.4341 1.0054 C.3 1 UNK -0.0145 14 C7 3.5178 -0.0260 -0.0975 C.3 1 UNK 0.1197 15 C8 -1.1191 1.4581 -1.0583 C.3 1 UNK 0.0659 16 C9 2.0353 1.4118 -1.4599 C.3 1 UNK -0.0456 17 C10 3.5059 1.0422 -1.2225 C.3 1 UNK -0.0120 18 C11 -3.1565 -0.0503 -0.7136 C.2 1 UNK -0.0567 19 C12 -2.5037 1.0274 -1.5591 C.3 1 UNK -0.0174 20 C13 2.0966 -1.6711 -1.4255 C.3 1 UNK -0.0556 21 C14 -2.9549 -1.9913 0.8881 C.3 1 UNK -0.0342 22 C15 3.8908 0.5938 1.2460 C.3 1 UNK -0.0022 23 C16 -2.1837 -2.2208 -1.5021 C.3 1 UNK -0.0531 24 C17 -1.2435 2.2786 0.1953 C.2 1 UNK 0.3106 25 C18 -4.4408 -2.2515 0.6878 C.3 1 UNK 0.0107 26 C19 5.4038 0.6361 1.1851 C.3 1 UNK 0.0486 27 C20 -4.4474 0.0864 -0.3659 C.2 1 UNK -0.0193 28 C21 5.7090 -0.5647 0.3419 C.2 1 UNK 0.3077 29 C22 -5.1661 -0.9676 0.3858 C.2 1 UNK 0.1561 30 C23 -2.2583 4.2223 1.0763 C.3 1 UNK 0.0817 31 H -0.1122 -0.2081 -1.8514 H 1 UNK 0.0341 32 H1 1.0569 1.1377 0.4345 H 1 UNK 0.0311 33 H2 0.1677 -2.7042 1.0446 H 1 UNK 0.0625 34 H3 1.7987 -0.8667 1.8839 H 1 UNK 0.0298 35 H4 2.0408 -2.3957 1.0352 H 1 UNK 0.0298 36 H5 -0.6571 2.0848 -1.7923 H 1 UNK 0.0420 37 H6 1.8796 2.4557 -1.2842 H 1 UNK 0.0269 38 H7 1.7359 1.2159 -2.4683 H 1 UNK 0.0269 39 H8 3.9349 0.6413 -2.1170 H 1 UNK 0.0304 40 H9 4.0800 1.9015 -0.9451 H 1 UNK 0.0304 41 H10 -2.4002 0.6558 -2.5571 H 1 UNK 0.0318 42 H11 -3.1352 1.8894 -1.5046 H 1 UNK 0.0318 43 H12 1.1276 -2.1172 -1.5089 H 1 UNK 0.0236 44 H13 2.8284 -2.4351 -1.2651 H 1 UNK 0.0236 45 H14 2.3247 -1.1424 -2.3274 H 1 UNK 0.0236 46 H15 -2.8323 -1.3982 1.7702 H 1 UNK 0.0279 47 H16 -2.4794 -2.9466 0.9671 H 1 UNK 0.0279 48 H17 3.5543 -0.0155 2.0587 H 1 UNK 0.0309 49 H18 3.4456 1.5530 1.4091 H 1 UNK 0.0309 50 H19 -1.7219 -1.7244 -2.3299 H 1 UNK 0.0239 51 H20 -3.1659 -2.5409 -1.7809 H 1 UNK 0.0239 52 H21 -1.5970 -3.0712 -1.2238 H 1 UNK 0.0239 53 H22 -4.8458 -2.6831 1.5792 H 1 UNK 0.0345 54 H23 -4.5662 -2.9214 -0.1371 H 1 UNK 0.0345 55 H24 5.8358 0.5478 2.1600 H 1 UNK 0.0379 56 H25 5.7968 1.5515 0.7948 H 1 UNK 0.0379 57 H26 -4.9506 0.9480 -0.6295 H 1 UNK 0.0652 58 H27 -2.9026 5.0261 0.7871 H 1 UNK 0.0661 59 H28 -1.3179 4.6176 1.3992 H 1 UNK 0.0661 60 H29 -2.7089 3.6745 1.8774 H 1 UNK 0.0661 @BOND 1 1 7 1 2 1 11 1 3 2 14 1 4 2 28 1 5 3 24 1 6 3 30 1 7 4 24 2 8 5 28 2 9 6 29 2 10 7 8 1 11 7 11 1 12 7 12 1 13 8 10 1 14 8 15 1 15 9 10 1 16 9 13 1 17 9 14 1 18 9 20 1 19 10 16 1 20 11 13 1 21 12 18 1 22 12 21 1 23 12 23 1 24 14 17 1 25 14 22 1 26 15 19 1 27 15 24 1 28 16 17 1 29 18 19 1 30 18 27 2 31 21 25 1 32 22 26 1 33 25 29 1 34 26 28 1 35 27 29 1 36 8 31 1 37 10 32 1 38 11 33 1 39 13 34 1 40 13 35 1 41 15 36 1 42 16 37 1 43 16 38 1 44 17 39 1 45 17 40 1 46 19 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 20 45 1 51 21 46 1 52 21 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 23 52 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 27 57 1 63 30 58 1 64 30 59 1 65 30 60 1 @MOLECULE FDBD00566 70 72 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.5556 -0.3648 1.3922 S.O2 1 UNK 0.0609 2 O -0.1969 1.7073 2.2570 O.3 1 UNK -0.3886 3 O1 -3.4819 1.6248 -0.6994 O.3 1 UNK -0.4447 4 O2 -5.7787 1.4305 -2.6722 O.3 1 UNK -0.3760 5 O3 2.7675 -1.4993 1.8372 O.2 1 UNK -0.1528 6 O4 4.6849 0.0765 2.1898 O.2 1 UNK -0.1528 7 O5 -3.7716 0.8047 1.4263 O.2 1 UNK -0.2265 8 N 2.5094 0.9726 1.0822 N.3 1 UNK -0.1738 9 N1 -1.8097 0.4646 0.2372 N.am 1 UNK -0.2754 10 N2 5.6385 -1.6799 -4.0471 N.pl3 1 UNK -0.3580 11 C 0.1787 0.4516 1.6914 C.3 1 UNK 0.0882 12 C1 -1.0920 -0.3003 1.2373 C.3 1 UNK 0.0573 13 C2 1.1603 0.6864 0.5402 C.3 1 UNK 0.0483 14 C3 3.1078 2.1911 0.4770 C.3 1 UNK 0.0229 15 C4 -0.8089 -1.7075 0.6767 C.3 1 UNK -0.0066 16 C5 2.4026 3.4674 0.9518 C.3 1 UNK -0.0323 17 C6 -4.7895 2.1854 -0.6549 C.3 1 UNK 0.1299 18 C7 -2.0180 -2.6088 0.6461 C.ar 1 UNK -0.0455 19 C8 2.9278 4.7132 0.2369 C.3 1 UNK -0.0615 20 C9 2.4809 3.6442 2.4689 C.3 1 UNK -0.0615 21 C10 -4.8846 3.3503 -1.6095 C.3 1 UNK 0.0101 22 C11 4.1725 -0.7539 -0.2216 C.ar 1 UNK 0.1056 23 C12 -5.7702 1.1980 -1.2530 C.3 1 UNK 0.0848 24 C13 -3.0851 0.9490 0.4201 C.2 1 UNK 0.4009 25 C14 -5.0816 2.6545 -2.9415 C.3 1 UNK 0.0513 26 C15 -2.3146 -3.4155 1.7447 C.ar 1 UNK -0.0585 27 C16 -2.8399 -2.6353 -0.4807 C.ar 1 UNK -0.0585 28 C17 5.3381 -0.1460 -0.6878 C.ar 1 UNK -0.0336 29 C18 3.4934 -1.6692 -1.0260 C.ar 1 UNK -0.0336 30 C19 -3.4329 -4.2488 1.7167 C.ar 1 UNK -0.0615 31 C20 -3.9583 -3.4686 -0.5086 C.ar 1 UNK -0.0615 32 C21 5.8249 -0.4535 -1.9582 C.ar 1 UNK -0.0392 33 C22 3.9803 -1.9767 -2.2966 C.ar 1 UNK -0.0392 34 C23 5.1460 -1.3688 -2.7626 C.ar 1 UNK 0.0247 35 C24 -4.2547 -4.2753 0.5901 C.ar 1 UNK -0.0617 36 H -0.8189 1.5602 2.9866 H 1 UNK 0.2099 37 H1 -1.3606 0.6477 -0.6196 H 1 UNK 0.1524 38 H2 6.4613 -1.2509 -4.3761 H 1 UNK 0.1423 39 H3 5.1595 -2.3261 -4.6148 H 1 UNK 0.1423 40 H4 0.6751 -0.1584 2.4169 H 1 UNK 0.0625 41 H5 -1.6855 -0.4180 2.1198 H 1 UNK 0.0528 42 H6 1.2026 -0.1883 -0.0747 H 1 UNK 0.0470 43 H7 0.8290 1.5206 -0.0423 H 1 UNK 0.0470 44 H8 3.0252 2.1254 -0.5878 H 1 UNK 0.0446 45 H9 4.1325 2.2445 0.7805 H 1 UNK 0.0446 46 H10 -0.0605 -2.1687 1.2867 H 1 UNK 0.0332 47 H11 -0.4917 -1.5795 -0.3371 H 1 UNK 0.0332 48 H12 1.3713 3.3492 0.6924 H 1 UNK 0.0308 49 H13 -4.9896 2.4486 0.3627 H 1 UNK 0.0758 50 H14 3.9602 4.8551 0.4797 H 1 UNK 0.0233 51 H15 2.3666 5.5682 0.5515 H 1 UNK 0.0233 52 H16 2.8241 4.5879 -0.8207 H 1 UNK 0.0233 53 H17 3.5029 3.7653 2.7616 H 1 UNK 0.0233 54 H18 2.0720 2.7805 2.9502 H 1 UNK 0.0233 55 H19 1.9225 4.5105 2.7563 H 1 UNK 0.0233 56 H20 -3.9860 3.9312 -1.6040 H 1 UNK 0.0324 57 H21 -5.6629 4.0433 -1.3667 H 1 UNK 0.0324 58 H22 -5.4572 0.1961 -1.0455 H 1 UNK 0.0597 59 H23 -6.7474 1.3266 -0.8365 H 1 UNK 0.0597 60 H24 -5.6604 3.2712 -3.5969 H 1 UNK 0.0561 61 H25 -4.1422 2.4640 -3.4170 H 1 UNK 0.0561 62 H26 -1.7066 -3.3958 2.5783 H 1 UNK 0.0620 63 H27 -2.6206 -2.0385 -1.2936 H 1 UNK 0.0620 64 H28 5.8403 0.5313 -0.0928 H 1 UNK 0.0638 65 H29 2.6309 -2.1188 -0.6811 H 1 UNK 0.0638 66 H30 -3.6522 -4.8457 2.5295 H 1 UNK 0.0618 67 H31 -4.5664 -3.4882 -1.3422 H 1 UNK 0.0618 68 H32 6.6874 -0.0038 -2.3030 H 1 UNK 0.0636 69 H33 3.4781 -2.6539 -2.8917 H 1 UNK 0.0636 70 H34 -5.0821 -4.8918 0.5694 H 1 UNK 0.0618 @BOND 1 1 5 2 2 1 6 2 3 1 8 1 4 1 22 1 5 2 11 1 6 3 17 1 7 3 24 1 8 4 23 1 9 4 25 1 10 7 24 2 11 8 13 1 12 8 14 1 13 9 12 1 14 9 24 am 15 10 34 1 16 11 12 1 17 11 13 1 18 12 15 1 19 14 16 1 20 15 18 1 21 16 19 1 22 16 20 1 23 17 21 1 24 17 23 1 25 18 26 ar 26 18 27 ar 27 21 25 1 28 22 28 ar 29 22 29 ar 30 26 30 ar 31 27 31 ar 32 28 32 ar 33 29 33 ar 34 30 35 ar 35 31 35 ar 36 32 34 ar 37 33 34 ar 38 2 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 19 50 1 53 19 51 1 54 19 52 1 55 20 53 1 56 20 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 23 58 1 61 23 59 1 62 25 60 1 63 25 61 1 64 26 62 1 65 27 63 1 66 28 64 1 67 29 65 1 68 30 66 1 69 31 67 1 70 32 68 1 71 33 69 1 72 35 70 1 @MOLECULE FDBD00567 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 S 1.7071 1.2409 0.4008 S.O2 1 UNK 0.0582 2 S1 4.1911 0.7100 -1.0889 S.3 1 UNK 0.1726 3 O 0.2720 1.0361 0.4079 O.2 1 UNK -0.1559 4 O1 2.4860 0.9349 1.5851 O.2 1 UNK -0.1559 5 O2 6.9084 0.6405 -0.3619 O.2 1 UNK -0.2700 6 N 3.3770 -1.5906 -0.2049 N.pl3 1 UNK -0.0969 7 N1 2.2296 -1.0966 -0.7431 N.3 1 UNK -0.1661 8 N2 2.0154 2.7713 -0.0507 N.3 1 UNK -0.2056 9 N3 5.6195 -1.1691 0.1632 N.am 1 UNK 0.0322 10 C 2.4068 0.3472 -0.9957 C.3 1 UNK 0.2549 11 C1 4.4387 -0.8497 -0.2876 C.2 1 UNK 0.4065 12 C2 3.4064 -2.8975 0.4240 C.3 1 UNK 0.0590 13 C3 6.7733 -0.4696 0.1264 C.2 1 UNK 0.2781 14 C4 7.9627 -1.1436 0.7455 C.3 1 UNK 0.0180 15 H 1.4568 -1.2387 -0.0928 H 1 UNK 0.1511 16 H1 1.6668 3.4127 0.6617 H 1 UNK 0.1439 17 H2 1.5511 2.9640 -0.9382 H 1 UNK 0.1439 18 H3 1.9282 0.6348 -1.9084 H 1 UNK 0.0900 19 H4 2.4306 -3.3346 0.3840 H 1 UNK 0.0482 20 H5 3.7099 -2.7953 1.4450 H 1 UNK 0.0482 21 H6 4.1004 -3.5266 -0.0931 H 1 UNK 0.0482 22 H7 8.8177 -0.5057 0.6619 H 1 UNK 0.0324 23 H8 8.1546 -2.0656 0.2376 H 1 UNK 0.0324 24 H9 7.7638 -1.3400 1.7783 H 1 UNK 0.0324 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 10 1 1 5 2 10 1 6 11 2 1 7 13 5 2 8 6 7 1 9 11 6 1 10 6 12 1 11 7 10 1 12 9 11 2 13 9 13 1 14 13 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 12 19 1 20 12 20 1 21 12 21 1 22 14 22 1 23 14 23 1 24 14 24 1 @MOLECULE FDBD00568 49 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5638 -0.1622 -1.4905 O.3 1 UNK -0.4764 2 O1 0.7024 2.7343 -0.1427 O.3 1 UNK -0.3819 3 O2 -3.9552 1.7975 -0.2468 O.2 1 UNK -0.2934 4 O3 -3.7703 -2.7316 -0.7990 O.3 1 UNK -0.5033 5 N 2.3452 0.5248 0.0749 N.4 1 UNK 0.2399 6 C -0.4795 0.6641 -0.5848 C.3 1 UNK 0.0820 7 C1 0.1507 1.5658 0.4869 C.3 1 UNK 0.1225 8 C2 1.3178 0.7397 1.1271 C.3 1 UNK 0.0136 9 C3 -1.8429 1.0698 -1.1673 C.3 1 UNK 0.1704 10 C4 0.5661 0.3527 -1.6816 C.3 1 UNK 0.0040 11 C5 -0.9242 -0.6157 0.0348 C.ar 1 UNK 0.0146 12 C6 -0.8931 2.0766 1.4961 C.3 1 UNK -0.0109 13 C7 1.8710 -0.2191 -1.0965 C.3 1 UNK -0.0305 14 C8 0.8094 -0.5759 1.8165 C.3 1 UNK 0.0187 15 C9 -0.3254 -1.2606 1.1003 C.ar 1 UNK -0.0343 16 C10 3.5989 -0.0205 0.5839 C.3 1 UNK -0.0286 17 C11 -2.0392 2.7886 0.7792 C.3 1 UNK 0.0124 18 C12 4.6673 0.0078 -0.4605 C.3 1 UNK -0.0007 19 C13 -2.7257 1.8586 -0.1954 C.2 1 UNK 0.1745 20 C14 -2.0791 -1.0651 -0.5728 C.ar 1 UNK 0.1669 21 C15 6.0193 -0.5357 -0.1252 C.3 1 UNK -0.0450 22 C16 5.1197 -1.2826 -1.0659 C.3 1 UNK -0.0450 23 C17 -0.8918 -2.4714 1.4986 C.ar 1 UNK -0.0544 24 C18 -2.6452 -2.2639 -0.2055 C.ar 1 UNK 0.1588 25 C19 -2.0324 -2.9757 0.8362 C.ar 1 UNK -0.0162 26 H 1.3706 2.4663 -0.7927 H 1 UNK 0.2105 27 H1 -4.1698 -2.2463 -1.4939 H 1 UNK 0.2923 28 H2 2.5442 1.4689 -0.2559 H 1 UNK 0.2037 29 H3 1.7670 1.2814 1.9331 H 1 UNK 0.0883 30 H4 -1.6492 1.6986 -2.0111 H 1 UNK 0.0824 31 H5 0.7917 1.2560 -2.2089 H 1 UNK 0.0328 32 H6 0.1478 -0.3851 -2.3339 H 1 UNK 0.0328 33 H7 -0.4228 2.7608 2.1710 H 1 UNK 0.0299 34 H8 -1.2909 1.2395 2.0308 H 1 UNK 0.0299 35 H9 1.6998 -1.2355 -0.8091 H 1 UNK 0.0815 36 H10 2.6236 -0.1406 -1.8530 H 1 UNK 0.0815 37 H11 0.4804 -0.3294 2.8044 H 1 UNK 0.0369 38 H12 1.6315 -1.2607 1.8068 H 1 UNK 0.0369 39 H13 3.4392 -1.0327 0.8917 H 1 UNK 0.0817 40 H14 3.9179 0.5805 1.4096 H 1 UNK 0.0817 41 H15 -1.6497 3.6302 0.2454 H 1 UNK 0.0344 42 H16 -2.7537 3.1075 1.5090 H 1 UNK 0.0344 43 H17 4.3008 0.9359 -0.8468 H 1 UNK 0.0352 44 H18 6.2125 -0.9245 0.8528 H 1 UNK 0.0270 45 H19 7.0198 -0.1594 -0.1728 H 1 UNK 0.0270 46 H20 5.3567 -1.3309 -2.1082 H 1 UNK 0.0270 47 H21 4.7277 -2.2773 -1.1094 H 1 UNK 0.0270 48 H22 -0.4756 -3.0009 2.2806 H 1 UNK 0.0622 49 H23 -2.4230 -3.8864 1.1244 H 1 UNK 0.0655 @BOND 1 1 9 1 2 1 20 1 3 2 7 1 4 3 19 2 5 4 24 1 6 5 8 1 7 5 13 1 8 5 16 1 9 6 7 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 12 1 15 8 14 1 16 9 19 1 17 10 13 1 18 11 15 ar 19 11 20 ar 20 12 17 1 21 14 15 1 22 15 23 ar 23 16 18 1 24 17 19 1 25 18 21 1 26 18 22 1 27 20 24 ar 28 21 22 1 29 23 25 ar 30 24 25 ar 31 2 26 1 32 4 27 1 33 5 28 1 34 8 29 1 35 9 30 1 36 10 31 1 37 10 32 1 38 12 33 1 39 12 34 1 40 13 35 1 41 13 36 1 42 14 37 1 43 14 38 1 44 16 39 1 45 16 40 1 46 17 41 1 47 17 42 1 48 18 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 22 47 1 53 23 48 1 54 25 49 1 @MOLECULE FDBD00569 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.1750 1.9008 -0.0900 S.O2 1 UNK 0.0268 2 O 0.2834 -3.9136 1.3464 O.2 1 UNK -0.2694 3 O1 8.5560 2.1278 -0.4736 O.2 1 UNK -0.1585 4 O2 6.1744 2.9291 -0.2962 O.2 1 UNK -0.1585 5 N -3.2724 -0.7685 -0.1748 N.4 1 UNK 0.2766 6 N1 -1.0420 -2.0530 0.9799 N.am 1 UNK -0.2867 7 N2 1.3109 -1.0159 -0.4140 N.4 1 UNK 0.2381 8 N3 -4.4279 1.5798 0.8854 N.4 1 UNK 0.2393 9 N4 -4.8371 -0.7204 -1.9875 N.4 1 UNK 0.2668 10 N5 6.6639 0.4004 -0.7624 N.3 1 UNK -0.1917 11 C -3.1324 -2.2291 -0.2976 C.3 1 UNK -0.0100 12 C1 -2.0267 -0.0129 0.0206 C.3 1 UNK -0.0100 13 C2 -2.2991 -2.7866 0.8553 C.3 1 UNK 0.0553 14 C3 -1.2204 -0.6108 1.1717 C.3 1 UNK 0.0553 15 C4 -4.3510 -0.1624 -0.8295 C.3 1 UNK 0.0402 16 C5 0.1828 -2.7417 0.9791 C.2 1 UNK 0.2641 17 C6 1.3591 -2.0134 0.5180 C.3 1 UNK 0.0558 18 C7 -4.9268 1.0088 -0.3003 C.3 1 UNK 0.0668 19 C8 2.6652 -2.1786 0.9056 C.3 1 UNK 0.0069 20 C9 3.4500 -1.2406 0.1782 C.3 1 UNK 0.0090 21 C10 2.5763 -0.5238 -0.6422 C.3 1 UNK -0.0187 22 C11 -4.9738 2.7683 1.4681 C.3 1 UNK -0.0277 23 C12 -5.9975 1.6047 -0.9575 C.3 1 UNK 0.0062 24 C13 4.8241 -0.9316 0.1390 C.3 1 UNK -0.0278 25 C14 3.0098 0.4905 -1.5031 C.3 1 UNK -0.0080 26 C15 -5.8790 -0.1130 -2.5984 C.3 1 UNK -0.0279 27 C16 5.2723 0.0804 -0.7178 C.3 1 UNK 0.0291 28 C17 -6.4886 1.0394 -2.1291 C.3 1 UNK -0.0069 29 C18 4.3772 0.7793 -1.5253 C.3 1 UNK -0.0309 30 C19 -6.2506 2.4241 2.2241 C.3 1 UNK -0.0219 31 C20 -3.9367 3.3980 2.3886 C.3 1 UNK -0.0219 32 C21 7.1816 1.4844 1.6394 C.3 1 UNK 0.0705 33 H -3.6584 -0.6676 0.7639 H 1 UNK 0.2097 34 H1 0.7122 -0.2637 -0.0732 H 1 UNK 0.2024 35 H2 0.9345 -1.3894 -1.2853 H 1 UNK 0.2024 36 H3 -3.4436 1.7801 0.7084 H 1 UNK 0.2024 37 H4 -4.6879 0.8758 1.5762 H 1 UNK 0.2024 38 H5 -5.1290 -1.6722 -1.7658 H 1 UNK 0.2075 39 H6 -4.0683 -0.6353 -2.6524 H 1 UNK 0.2075 40 H7 7.1604 -0.3388 -0.2650 H 1 UNK 0.1479 41 H8 -2.6498 -2.4597 -1.2243 H 1 UNK 0.0832 42 H9 -4.1053 -2.6733 -0.2672 H 1 UNK 0.0832 43 H10 -2.2633 1.0058 0.2469 H 1 UNK 0.0832 44 H11 -1.4444 -0.0630 -0.8757 H 1 UNK 0.0832 45 H12 -2.8524 -2.6942 1.7665 H 1 UNK 0.0517 46 H13 -2.0811 -3.8155 0.6586 H 1 UNK 0.0517 47 H14 -0.2606 -0.1396 1.2111 H 1 UNK 0.0517 48 H15 -1.7502 -0.4467 2.0867 H 1 UNK 0.0517 49 H16 -5.1334 0.5626 -0.9141 H 1 UNK 0.1529 50 H17 0.6945 -2.6819 1.0244 H 1 UNK 0.0949 51 H18 -4.1600 0.7076 0.3825 H 1 UNK 0.0970 52 H19 2.9885 -3.1744 0.6847 H 1 UNK 0.0329 53 H20 2.7684 -2.0195 1.9587 H 1 UNK 0.0329 54 H21 4.3549 -1.5696 0.6448 H 1 UNK 0.0358 55 H22 2.4895 0.2509 -1.3751 H 1 UNK 0.0853 56 H23 -5.2205 3.4758 0.7042 H 1 UNK 0.0845 57 H24 -5.6973 2.6034 -1.1971 H 1 UNK 0.0326 58 H25 -6.8075 1.4906 -0.2677 H 1 UNK 0.0326 59 H26 5.3382 -1.8277 -0.1398 H 1 UNK 0.0285 60 H27 5.0261 -0.5456 1.1163 H 1 UNK 0.0285 61 H28 2.4975 1.3876 -1.2245 H 1 UNK 0.0320 62 H29 2.7931 0.1248 -2.4850 H 1 UNK 0.0320 63 H30 -6.6534 -0.8495 -2.6515 H 1 UNK 0.0815 64 H31 -5.4080 0.2537 -3.4865 H 1 UNK 0.0815 65 H32 4.2348 -0.1479 -0.8459 H 1 UNK 0.0477 66 H33 -6.4070 1.7788 -2.8982 H 1 UNK 0.0319 67 H34 -7.4844 0.7349 -1.8830 H 1 UNK 0.0319 68 H35 4.4741 1.8122 -1.2633 H 1 UNK 0.0283 69 H36 4.6650 0.4777 -2.5107 H 1 UNK 0.0283 70 H37 -6.0287 1.7162 2.9952 H 1 UNK 0.0284 71 H38 -6.9633 2.0020 1.5468 H 1 UNK 0.0284 72 H39 -6.6566 3.3123 2.6613 H 1 UNK 0.0284 73 H40 -3.6769 2.7042 3.1606 H 1 UNK 0.0284 74 H41 -4.3419 4.2854 2.8282 H 1 UNK 0.0284 75 H42 -3.0627 3.6469 1.8237 H 1 UNK 0.0284 76 H43 7.4865 2.3365 2.2103 H 1 UNK 0.0479 77 H44 7.8643 0.6782 1.8096 H 1 UNK 0.0479 78 H45 6.1980 1.1880 1.9387 H 1 UNK 0.0479 @BOND 1 1 3 2 2 1 4 2 3 1 10 1 4 1 32 1 5 2 16 2 6 5 11 1 7 5 12 1 8 5 15 1 9 6 13 1 10 6 14 1 11 6 16 am 12 7 17 1 13 7 21 1 14 8 18 1 15 8 22 1 16 9 15 1 17 9 26 1 18 10 27 1 19 11 13 1 20 12 14 1 21 15 18 1 22 16 17 1 23 17 19 1 24 18 23 1 25 19 20 1 26 20 21 1 27 20 24 1 28 21 25 1 29 22 30 1 30 22 31 1 31 23 28 1 32 24 27 1 33 25 29 1 34 26 28 1 35 27 29 1 36 5 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 17 50 1 54 18 51 1 55 19 52 1 56 19 53 1 57 20 54 1 58 21 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 28 66 1 70 28 67 1 71 29 68 1 72 29 69 1 73 30 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 32 77 1 81 32 78 1 @MOLECULE FDBD00570 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.6658 -1.7427 0.4095 S.O2 1 UNK 0.0594 2 O -3.7765 -1.3663 0.5700 O.3 1 UNK -0.4830 3 O1 6.4404 1.1282 -0.0737 O.3 1 UNK -0.4932 4 O2 5.0730 -2.9985 -0.0252 O.2 1 UNK -0.1531 5 O3 7.0316 -1.4147 0.0290 O.2 1 UNK -0.1531 6 O4 -4.6291 1.2609 0.9171 O.3 1 UNK -0.4886 7 N -1.3134 -0.0940 -0.0522 N.4 1 UNK 0.2316 8 N1 5.5234 -1.6218 2.1073 N.3 1 UNK -0.2034 9 C 0.0769 0.2394 0.2718 C.3 1 UNK -0.0214 10 C1 0.9560 0.0505 -0.9779 C.3 1 UNK 0.0153 11 C2 2.4195 0.3316 -0.7358 C.ar 1 UNK -0.0400 12 C3 0.1163 1.6718 0.8046 C.3 1 UNK -0.0213 13 C4 -1.4921 -1.5348 -0.1188 C.3 1 UNK 0.0016 14 C5 3.2690 -0.6964 -0.3270 C.ar 1 UNK -0.0284 15 C6 4.6212 -0.4367 -0.1031 C.ar 1 UNK 0.1466 16 C7 2.9222 1.6196 -0.9206 C.ar 1 UNK -0.0548 17 C8 -2.9341 -1.8820 -0.4525 C.3 1 UNK 0.1293 18 C9 5.1237 0.8514 -0.2878 C.ar 1 UNK 0.1463 19 C10 4.2741 1.8795 -0.6965 C.ar 1 UNK -0.0177 20 C11 -5.0390 -0.9854 0.1968 C.ar 1 UNK 0.1622 21 C12 -5.4631 0.3318 0.3726 C.ar 1 UNK 0.1619 22 C13 -5.9021 -1.9271 -0.3633 C.ar 1 UNK -0.0163 23 C14 6.8629 2.4733 -0.2880 C.3 1 UNK 0.0789 24 C15 -6.7505 0.7072 -0.0112 C.ar 1 UNK -0.0163 25 C16 -7.1894 -1.5517 -0.7473 C.ar 1 UNK -0.0581 26 C17 -7.6138 -0.2346 -0.5712 C.ar 1 UNK -0.0581 27 C18 -4.8025 2.6130 0.4973 C.3 1 UNK 0.0870 28 C19 -3.4706 3.3283 0.5758 C.3 1 UNK -0.0307 29 H -1.5548 0.3157 -0.9546 H 1 UNK 0.2017 30 H1 -1.9197 0.2790 0.6783 H 1 UNK 0.2017 31 H2 6.0953 -2.3420 2.5486 H 1 UNK 0.1442 32 H3 4.5480 -1.7498 2.3767 H 1 UNK 0.1442 33 H4 0.4657 -0.4096 1.0285 H 1 UNK 0.0851 34 H5 0.6059 0.7138 -1.7411 H 1 UNK 0.0368 35 H6 0.8772 -0.9774 -1.2644 H 1 UNK 0.0368 36 H7 -0.2690 2.3392 0.0623 H 1 UNK 0.0284 37 H8 1.1265 1.9391 1.0347 H 1 UNK 0.0284 38 H9 -0.4810 1.7397 1.6897 H 1 UNK 0.0284 39 H10 -1.2372 -1.9646 0.8274 H 1 UNK 0.0848 40 H11 -0.8574 -1.9253 -0.8867 H 1 UNK 0.0848 41 H12 2.8971 -1.6493 -0.1902 H 1 UNK 0.0641 42 H13 2.2938 2.3803 -1.2232 H 1 UNK 0.0621 43 H14 -3.2009 -1.4461 -1.3925 H 1 UNK 0.0751 44 H15 -3.0475 -2.9440 -0.5165 H 1 UNK 0.0751 45 H16 4.6459 2.8325 -0.8331 H 1 UNK 0.0655 46 H17 -5.5883 -2.9016 -0.4936 H 1 UNK 0.0655 47 H18 7.9106 2.5545 -0.0863 H 1 UNK 0.0660 48 H19 6.3223 3.1254 0.3657 H 1 UNK 0.0660 49 H20 6.6729 2.7492 -1.3042 H 1 UNK 0.0660 50 H21 -7.0643 1.6817 0.1191 H 1 UNK 0.0655 51 H22 -7.8280 -2.2485 -1.1618 H 1 UNK 0.0619 52 H23 -8.5663 0.0430 -0.8552 H 1 UNK 0.0619 53 H24 -5.5091 3.0994 1.1369 H 1 UNK 0.0694 54 H25 -5.1660 2.6353 -0.5088 H 1 UNK 0.0694 55 H26 -3.1112 3.3034 1.5833 H 1 UNK 0.0262 56 H27 -3.5930 4.3451 0.2658 H 1 UNK 0.0262 57 H28 -2.7662 2.8420 -0.0662 H 1 UNK 0.0262 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 15 1 5 2 17 1 6 2 20 1 7 3 18 1 8 3 23 1 9 6 21 1 10 6 27 1 11 7 9 1 12 7 13 1 13 9 10 1 14 9 12 1 15 10 11 1 16 11 14 ar 17 11 16 ar 18 13 17 1 19 14 15 ar 20 15 18 ar 21 16 19 ar 22 18 19 ar 23 20 21 ar 24 20 22 ar 25 21 24 ar 26 22 25 ar 27 24 26 ar 28 25 26 ar 29 27 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 12 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 13 40 1 42 14 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 19 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 25 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 28 55 1 57 28 56 1 58 28 57 1 @MOLECULE FDBD00571 220 234 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.9914 -6.7762 -0.0242 C.2 1 UNK 0.0452 2 N -1.0580 -7.7426 0.0885 N.pl3 1 UNK -0.3545 3 C1 -3.2356 -7.3738 -0.2227 C.3 1 UNK -0.0188 4 C2 -1.6609 -8.9461 -0.0038 C.2 1 UNK 0.0449 5 C3 -3.0267 -8.7501 -0.2043 C.3 1 UNK -0.0220 6 C4 -1.7803 -5.4616 0.0463 C.2 1 UNK -0.0124 7 C5 -1.0558 -10.1373 0.0837 C.2 1 UNK -0.0131 8 C6 0.3880 -10.3158 0.2947 C.2 1 UNK 0.0611 9 N1 1.2042 -9.3420 0.3868 N.2 1 UNK -0.2758 10 C7 1.0063 -11.6408 0.4151 C.2 1 UNK -0.0357 11 C8 2.5418 -9.8630 0.5770 C.3 1 UNK 0.0779 12 C9 2.2889 -11.3375 0.5848 C.2 1 UNK -0.0462 13 C10 3.3956 -9.4962 -0.6498 C.3 1 UNK 0.0141 14 C11 3.8083 -8.0355 -0.5341 C.3 1 UNK 0.0257 15 N2 2.9717 -7.0362 -0.1964 N.4 1 UNK -0.3577 16 C12 5.0808 -7.5063 -0.7428 C.3 1 UNK 0.0165 17 C13 3.6623 -5.8820 -0.1464 C.3 1 UNK 0.0448 18 C14 4.9902 -6.1394 -0.4862 C.3 1 UNK -0.0188 19 C15 3.0706 -4.5435 0.2224 C.2 1 UNK -0.0124 20 C16 -0.4820 -4.7959 0.2301 C.2 1 UNK 0.0700 21 N3 0.6811 -5.2786 0.0892 N.2 1 UNK -0.2472 22 C17 -0.2781 -3.3838 0.6095 C.2 1 UNK -0.0167 23 C18 1.7533 -4.3447 0.3142 C.2 1 UNK 0.0697 24 C19 1.0328 -3.1128 0.6599 C.2 1 UNK -0.0198 25 C20 6.1218 -5.1197 -0.5631 C.3 1 UNK -0.0373 26 C21 6.3207 -8.2840 -1.1703 C.3 1 UNK 0.1271 27 C22 -4.5707 -6.6645 -0.4252 C.3 1 UNK -0.0203 28 C23 -4.8914 -5.7930 0.8030 C.3 1 UNK -0.0091 29 C24 -4.0901 -9.8308 -0.3717 C.3 1 UNK -0.0374 30 C25 -6.2715 -5.2204 0.6604 C.2 1 UNK 0.0421 31 O -7.1770 -5.6708 1.4117 O.co2 1 UNK -0.5498 32 O1 -6.4543 -4.3142 -0.1961 O.co2 1 UNK -0.5498 33 C26 3.4333 -12.2906 0.7727 C.3 1 UNK -0.0414 34 C27 1.6554 -1.7914 1.0068 C.3 1 UNK -0.0374 35 C28 -1.3757 -2.4009 0.8979 C.3 1 UNK -0.0203 36 C29 6.5052 -8.1053 -2.6907 C.3 1 UNK -0.0234 37 C30 -2.1912 -2.1346 -0.3816 C.3 1 UNK -0.0091 38 C31 -3.4948 -2.8781 -0.3258 C.2 1 UNK 0.0421 39 O2 -3.7648 -3.6659 -1.2713 O.co2 1 UNK -0.5498 40 O3 -4.2517 -2.6798 0.6622 O.co2 1 UNK -0.5498 41 O4 7.4714 -7.8054 -0.4560 O.3 1 UNK -0.4568 42 C32 13.5642 -8.3842 0.0042 C.2 1 UNK 0.0452 43 N4 14.4196 -7.3496 0.1237 N.pl3 1 UNK -0.3545 44 C33 12.3034 -7.8932 -0.3305 C.3 1 UNK -0.0186 45 C34 13.7476 -6.2014 -0.0991 C.2 1 UNK 0.0449 46 C35 12.4195 -6.5064 -0.3957 C.3 1 UNK -0.0220 47 C36 13.8555 -9.6869 0.1767 C.2 1 UNK -0.0124 48 C37 14.2708 -4.9541 -0.0432 C.2 1 UNK -0.0131 49 C38 15.6787 -4.6704 0.2699 C.2 1 UNK 0.0611 50 N5 16.5377 -5.5837 0.4965 N.2 1 UNK -0.2758 51 C39 16.2095 -3.3047 0.3437 C.2 1 UNK -0.0357 52 C40 17.8243 -4.9702 0.7502 C.3 1 UNK 0.0779 53 C41 17.4888 -3.5168 0.6338 C.2 1 UNK -0.0462 54 C42 18.7873 -5.3630 -0.3839 C.3 1 UNK 0.0141 55 C43 19.2923 -6.7764 -0.1273 C.3 1 UNK 0.0247 56 N6 18.4950 -7.8178 0.1754 N.4 1 UNK -0.3578 57 C44 20.6179 -7.2104 -0.1523 C.3 1 UNK 0.0050 58 C45 19.2565 -8.9073 0.3838 C.3 1 UNK 0.0448 59 C46 20.5937 -8.5627 0.1895 C.3 1 UNK -0.0198 60 C47 18.7243 -10.2670 0.7662 C.2 1 UNK -0.0124 61 C48 15.1746 -10.2553 0.4888 C.2 1 UNK 0.0700 62 N7 16.3118 -9.7013 0.4167 N.2 1 UNK -0.2472 63 C49 15.4360 -11.6354 0.9425 C.2 1 UNK -0.0167 64 C50 17.4198 -10.5522 0.7637 C.2 1 UNK 0.0697 65 C51 16.7536 -11.8158 1.1049 C.2 1 UNK -0.0198 66 C52 21.7880 -9.5010 0.3305 C.3 1 UNK -0.0374 67 C53 21.8374 -6.3537 -0.4921 C.3 1 UNK 0.0835 68 C54 11.0545 -8.7349 -0.5793 C.3 1 UNK -0.0154 69 C55 9.8034 -8.0557 0.0111 C.3 1 UNK 0.0490 70 C56 11.3123 -5.5110 -0.7287 C.3 1 UNK -0.0374 71 C57 8.5581 -8.5586 -0.6634 C.2 1 UNK 0.3080 72 O5 8.5634 -9.5730 -1.3449 O.2 1 UNK -0.2508 73 C58 18.5588 -2.4846 0.8414 C.3 1 UNK -0.0414 74 C59 17.4293 -13.0791 1.5539 C.3 1 UNK -0.0374 75 C60 14.3809 -12.6759 1.1865 C.3 1 UNK -0.0203 76 O6 23.0023 -7.1758 -0.6553 O.3 1 UNK -0.3646 77 C61 21.5333 -5.5505 -1.7728 C.3 1 UNK -0.0344 78 C62 13.7081 -13.0712 -0.1422 C.3 1 UNK -0.0091 79 C63 12.4280 -12.3079 -0.3311 C.2 1 UNK 0.0421 80 O7 12.2893 -11.6447 -1.3934 O.co2 1 UNK -0.5498 81 O8 11.5583 -12.3633 0.5794 O.co2 1 UNK -0.5498 82 C64 32.4421 -8.2543 0.4954 C.2 1 UNK 0.0452 83 N8 31.5523 -7.2559 0.3233 N.pl3 1 UNK -0.3545 84 C65 33.6653 -7.7064 0.8786 C.3 1 UNK -0.0188 85 C66 32.1629 -6.0794 0.5773 C.2 1 UNK 0.0449 86 C67 33.4888 -6.3267 0.9308 C.3 1 UNK -0.0220 87 C68 32.2178 -9.5662 0.3291 C.2 1 UNK -0.0124 88 C69 31.5972 -4.8607 0.5046 C.2 1 UNK -0.0131 89 C70 30.2002 -4.6152 0.1194 C.2 1 UNK 0.0611 90 N9 29.4052 -5.5389 -0.2519 N.2 1 UNK -0.2758 91 C71 29.6088 -3.2723 0.1312 C.2 1 UNK -0.0357 92 C72 28.1153 -4.9559 -0.5572 C.3 1 UNK 0.0779 93 C73 28.3665 -3.5084 -0.2769 C.2 1 UNK -0.0462 94 C74 27.0694 -5.5044 0.4285 C.3 1 UNK 0.0141 95 C75 26.6735 -6.8943 -0.0464 C.3 1 UNK 0.0247 96 N10 27.5069 -7.9506 -0.0661 N.4 1 UNK -0.3578 97 C76 25.4295 -7.2884 -0.5364 C.3 1 UNK 0.0050 98 C77 26.8537 -9.0148 -0.5678 C.3 1 UNK 0.0448 99 C78 25.5440 -8.6385 -0.8659 C.3 1 UNK -0.0198 100 C79 27.4666 -10.3794 -0.7663 C.2 1 UNK -0.0124 101 C80 30.9550 -10.2095 -0.0651 C.2 1 UNK 0.0700 102 N11 29.8017 -9.6953 -0.1725 N.2 1 UNK -0.2472 103 C81 30.7855 -11.6348 -0.4164 C.2 1 UNK -0.0167 104 C82 28.7671 -10.6133 -0.5719 C.2 1 UNK 0.0697 105 C83 29.5019 -11.8764 -0.7139 C.2 1 UNK -0.0198 106 C84 24.4574 -9.5383 -1.4454 C.3 1 UNK -0.0374 107 C85 24.2034 -6.3911 -0.6783 C.3 1 UNK 0.0835 108 C86 34.9494 -8.4706 1.1822 C.3 1 UNK -0.0203 109 C87 35.7285 -8.6890 -0.1275 C.3 1 UNK -0.0091 110 C88 34.5451 -5.2907 1.3019 C.3 1 UNK -0.0374 111 C89 37.0344 -9.3635 0.1748 C.2 1 UNK 0.0421 112 O9 38.0281 -8.6353 0.4386 O.co2 1 UNK -0.5498 113 O10 37.0752 -10.6220 0.1347 O.co2 1 UNK -0.5498 114 C90 27.2639 -2.5084 -0.4698 C.3 1 UNK -0.0414 115 C91 28.9169 -13.1981 -1.1200 C.3 1 UNK -0.0374 116 C92 31.8801 -12.6641 -0.4402 C.3 1 UNK -0.0203 117 C93 24.3517 -5.5890 -1.9860 C.3 1 UNK -0.0344 118 C94 32.8077 -12.4975 0.7793 C.3 1 UNK -0.0091 119 C95 34.2026 -12.1535 0.3385 C.2 1 UNK 0.0421 120 O11 34.3515 -11.3368 -0.6104 O.co2 1 UNK -0.5498 121 O12 35.1598 -12.7118 0.9374 O.co2 1 UNK -0.5498 122 H -0.0933 -7.5942 0.2172 H 1 UNK 0.1659 123 H1 -2.6088 -4.8518 -0.0362 H 1 UNK 0.0659 124 H2 -1.6400 -10.9837 -0.0024 H 1 UNK 0.0659 125 H3 0.5596 -12.5703 0.3776 H 1 UNK 0.0639 126 H4 3.0483 -9.4983 1.4461 H 1 UNK 0.0595 127 H5 2.8240 -9.6398 -1.5429 H 1 UNK 0.0352 128 H6 4.2642 -10.1197 -0.6907 H 1 UNK 0.0352 129 H7 2.0090 -7.1340 -0.0151 H 1 UNK 0.1656 130 H8 3.7071 -3.7532 0.4105 H 1 UNK 0.0659 131 H9 7.0273 -5.6127 -0.8493 H 1 UNK 0.0278 132 H10 6.2532 -4.6599 0.3941 H 1 UNK 0.0278 133 H11 5.8787 -4.3712 -1.2880 H 1 UNK 0.0278 134 H12 6.2041 -9.3234 -0.9445 H 1 UNK 0.0783 135 H13 -5.3436 -7.3930 -0.5551 H 1 UNK 0.0317 136 H14 -4.5113 -6.0421 -1.2935 H 1 UNK 0.0317 137 H15 -4.1798 -4.9969 0.8716 H 1 UNK 0.0328 138 H16 -4.8421 -6.3912 1.6888 H 1 UNK 0.0328 139 H17 -5.0467 -9.3716 -0.5092 H 1 UNK 0.0278 140 H18 -4.1128 -10.4473 0.5025 H 1 UNK 0.0278 141 H19 -3.8568 -10.4315 -1.2259 H 1 UNK 0.0278 142 H20 3.0675 -13.2959 0.7510 H 1 UNK 0.0275 143 H21 3.9032 -12.1023 1.7154 H 1 UNK 0.0275 144 H22 4.1450 -12.1530 -0.0143 H 1 UNK 0.0275 145 H23 0.8855 -1.0776 1.2132 H 1 UNK 0.0278 146 H24 2.2478 -1.4493 0.1840 H 1 UNK 0.0278 147 H25 2.2767 -1.9056 1.8704 H 1 UNK 0.0278 148 H26 -0.9481 -1.4830 1.2434 H 1 UNK 0.0317 149 H27 -2.0215 -2.8048 1.6494 H 1 UNK 0.0317 150 H28 6.6217 -7.0658 -2.9161 H 1 UNK 0.0269 151 H29 5.6459 -8.4869 -3.2015 H 1 UNK 0.0269 152 H30 7.3760 -8.6392 -3.0095 H 1 UNK 0.0269 153 H31 -1.6322 -2.4635 -1.2326 H 1 UNK 0.0328 154 H32 -2.3888 -1.0859 -0.4594 H 1 UNK 0.0328 155 H33 15.3778 -7.4203 0.3384 H 1 UNK 0.1659 156 H34 13.0739 -10.3539 0.0801 H 1 UNK 0.0659 157 H35 13.6446 -4.1557 -0.2314 H 1 UNK 0.0659 158 H36 15.7159 -2.4090 0.2057 H 1 UNK 0.0639 159 H37 18.2809 -5.2443 1.6783 H 1 UNK 0.0595 160 H38 19.6138 -4.6837 -0.4060 H 1 UNK 0.0352 161 H39 18.2789 -5.3224 -1.3245 H 1 UNK 0.0352 162 H40 17.5128 -7.7872 0.2348 H 1 UNK 0.1656 163 H41 19.3934 -11.0035 1.0397 H 1 UNK 0.0659 164 H42 22.6899 -8.9641 0.1226 H 1 UNK 0.0278 165 H43 21.6882 -10.3117 -0.3606 H 1 UNK 0.0278 166 H44 21.8237 -9.8854 1.3284 H 1 UNK 0.0278 167 H45 22.0408 -5.6741 0.3090 H 1 UNK 0.0644 168 H46 11.1815 -9.6933 -0.1208 H 1 UNK 0.0319 169 H47 10.9190 -8.8394 -1.6355 H 1 UNK 0.0319 170 H48 9.8775 -6.9979 -0.1317 H 1 UNK 0.0381 171 H49 9.7467 -8.2862 1.0544 H 1 UNK 0.0381 172 H50 10.4001 -6.0399 -0.9105 H 1 UNK 0.0278 173 H51 11.5828 -4.9557 -1.6024 H 1 UNK 0.0278 174 H52 11.1775 -4.8394 0.0933 H 1 UNK 0.0278 175 H53 18.1400 -1.5074 0.7203 H 1 UNK 0.0275 176 H54 19.3387 -2.6299 0.1234 H 1 UNK 0.0275 177 H55 18.9604 -2.5807 1.8285 H 1 UNK 0.0275 178 H56 16.6923 -13.8344 1.7306 H 1 UNK 0.0278 179 H57 17.9717 -12.8919 2.4570 H 1 UNK 0.0278 180 H58 18.1054 -13.4114 0.7941 H 1 UNK 0.0278 181 H59 13.6427 -12.2815 1.8531 H 1 UNK 0.0317 182 H60 14.8371 -13.5419 1.6187 H 1 UNK 0.0317 183 H61 21.3292 -6.2258 -2.5773 H 1 UNK 0.0258 184 H62 22.3785 -4.9436 -2.0223 H 1 UNK 0.0258 185 H63 20.6812 -4.9247 -1.6075 H 1 UNK 0.0258 186 H64 13.4945 -14.1196 -0.1305 H 1 UNK 0.0328 187 H65 14.3718 -12.8390 -0.9487 H 1 UNK 0.0328 188 H66 30.6113 -7.3670 0.0561 H 1 UNK 0.1659 189 H67 33.0199 -10.1937 0.4962 H 1 UNK 0.0659 190 H68 32.1837 -4.0434 0.7348 H 1 UNK 0.0659 191 H69 30.0460 -2.3741 0.3902 H 1 UNK 0.0639 192 H70 27.7551 -5.1543 -1.5450 H 1 UNK 0.0595 193 H71 26.2112 -4.8655 0.4426 H 1 UNK 0.0352 194 H72 27.4724 -5.5465 1.4188 H 1 UNK 0.0352 195 H73 28.4434 -7.9457 0.2375 H 1 UNK 0.1656 196 H74 26.8594 -11.1594 -1.0627 H 1 UNK 0.0659 197 H75 23.5557 -8.9754 -1.5674 H 1 UNK 0.0278 198 H76 24.2796 -10.3569 -0.7796 H 1 UNK 0.0278 199 H77 24.7747 -9.9139 -2.3957 H 1 UNK 0.0278 200 H78 24.1338 -5.7087 0.1429 H 1 UNK 0.0644 201 H79 34.7080 -9.4178 1.6175 H 1 UNK 0.0317 202 H80 35.5487 -7.9094 1.8683 H 1 UNK 0.0317 203 H81 35.9145 -7.7441 -0.5938 H 1 UNK 0.0328 204 H82 35.1530 -9.3046 -0.7868 H 1 UNK 0.0328 205 H83 35.4673 -5.7856 1.5244 H 1 UNK 0.0278 206 H84 34.2194 -4.7408 2.1600 H 1 UNK 0.0278 207 H85 34.6896 -4.6190 0.4816 H 1 UNK 0.0278 208 H86 27.6220 -1.5307 -0.2234 H 1 UNK 0.0275 209 H87 26.4409 -2.7577 0.1669 H 1 UNK 0.0275 210 H88 26.9428 -2.5239 -1.4904 H 1 UNK 0.0275 211 H89 29.6886 -13.9391 -1.1385 H 1 UNK 0.0278 212 H90 28.4821 -13.1116 -2.0938 H 1 UNK 0.0278 213 H91 28.1631 -13.4856 -0.4171 H 1 UNK 0.0278 214 H92 32.4530 -12.5476 -1.3364 H 1 UNK 0.0317 215 H93 31.4385 -13.6382 -0.4073 H 1 UNK 0.0317 216 H94 24.4220 -6.2646 -2.8128 H 1 UNK 0.0258 217 H95 25.2371 -4.9900 -1.9386 H 1 UNK 0.0258 218 H96 23.4990 -4.9555 -2.1145 H 1 UNK 0.0258 219 H97 32.8293 -13.4131 1.3326 H 1 UNK 0.0328 220 H98 32.4336 -11.7041 1.3920 H 1 UNK 0.0328 @BOND 1 6 1 2 2 1 2 1 3 1 3 1 4 4 2 1 5 7 4 2 6 5 3 1 7 4 5 1 8 8 7 1 9 9 8 2 10 10 8 1 11 11 9 1 12 13 11 1 13 12 10 2 14 11 12 1 15 12 33 1 16 14 13 1 17 14 15 1 18 16 14 1 19 26 16 1 20 17 15 1 21 17 19 1 22 16 18 1 23 18 17 1 24 18 25 1 25 20 6 1 26 21 20 2 27 22 20 1 28 19 23 2 29 23 21 1 30 24 22 2 31 23 24 1 32 24 34 1 33 26 36 1 34 41 26 1 35 3 27 1 36 27 28 1 37 28 30 1 38 5 29 1 39 30 31 ar 40 30 32 ar 41 22 35 1 42 35 37 1 43 37 38 1 44 38 39 ar 45 38 40 ar 46 47 42 2 47 42 43 1 48 42 44 1 49 45 43 1 50 48 45 2 51 46 44 1 52 45 46 1 53 49 48 1 54 50 49 2 55 51 49 1 56 52 50 1 57 54 52 1 58 53 51 2 59 52 53 1 60 53 73 1 61 55 54 1 62 55 56 1 63 57 55 1 64 67 57 1 65 58 56 1 66 58 60 1 67 57 59 1 68 59 58 1 69 59 66 1 70 61 47 1 71 62 61 2 72 63 61 1 73 60 64 2 74 64 62 1 75 65 63 2 76 64 65 1 77 65 74 1 78 76 67 1 79 67 77 1 80 44 68 1 81 68 69 1 82 69 71 1 83 46 70 1 84 71 41 1 85 71 72 2 86 63 75 1 87 75 78 1 88 78 79 1 89 79 80 ar 90 79 81 ar 91 87 82 2 92 82 83 1 93 82 84 1 94 85 83 1 95 88 85 2 96 86 84 1 97 85 86 1 98 89 88 1 99 90 89 2 100 91 89 1 101 92 90 1 102 94 92 1 103 93 91 2 104 92 93 1 105 93 114 1 106 95 94 1 107 95 96 1 108 97 95 1 109 107 97 1 110 98 96 1 111 98 100 1 112 97 99 1 113 99 98 1 114 99 106 1 115 101 87 1 116 102 101 2 117 103 101 1 118 100 104 2 119 104 102 1 120 105 103 2 121 104 105 1 122 105 115 1 123 107 76 1 124 107 117 1 125 84 108 1 126 108 109 1 127 109 111 1 128 86 110 1 129 111 112 ar 130 111 113 ar 131 103 116 1 132 116 118 1 133 118 119 1 134 119 120 ar 135 119 121 ar 136 2 122 1 137 6 123 1 138 7 124 1 139 10 125 1 140 11 126 1 141 13 127 1 142 13 128 1 143 15 129 1 144 19 130 1 145 25 131 1 146 25 132 1 147 25 133 1 148 26 134 1 149 27 135 1 150 27 136 1 151 28 137 1 152 28 138 1 153 29 139 1 154 29 140 1 155 29 141 1 156 33 142 1 157 33 143 1 158 33 144 1 159 34 145 1 160 34 146 1 161 34 147 1 162 35 148 1 163 35 149 1 164 36 150 1 165 36 151 1 166 36 152 1 167 37 153 1 168 37 154 1 169 43 155 1 170 47 156 1 171 48 157 1 172 51 158 1 173 52 159 1 174 54 160 1 175 54 161 1 176 56 162 1 177 60 163 1 178 66 164 1 179 66 165 1 180 66 166 1 181 67 167 1 182 68 168 1 183 68 169 1 184 69 170 1 185 69 171 1 186 70 172 1 187 70 173 1 188 70 174 1 189 73 175 1 190 73 176 1 191 73 177 1 192 74 178 1 193 74 179 1 194 74 180 1 195 75 181 1 196 75 182 1 197 77 183 1 198 77 184 1 199 77 185 1 200 78 186 1 201 78 187 1 202 83 188 1 203 87 189 1 204 88 190 1 205 91 191 1 206 92 192 1 207 94 193 1 208 94 194 1 209 96 195 1 210 100 196 1 211 106 197 1 212 106 198 1 213 106 199 1 214 107 200 1 215 108 201 1 216 108 202 1 217 109 203 1 218 109 204 1 219 110 205 1 220 110 206 1 221 110 207 1 222 114 208 1 223 114 209 1 224 114 210 1 225 115 211 1 226 115 212 1 227 115 213 1 228 116 214 1 229 116 215 1 230 117 216 1 231 117 217 1 232 117 218 1 233 118 219 1 234 118 220 1 @MOLECULE FDBD00572 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.6212 -0.8280 -1.2347 S.2 1 UNK -0.1014 2 O 2.0411 -1.3101 2.3171 O.3 1 UNK -0.3808 3 O1 2.7555 -2.6027 -1.1427 O.2 1 UNK -0.2752 4 N -1.8189 0.1250 0.0552 N.4 1 UNK 0.2356 5 N1 2.3449 -0.4328 -0.3073 N.am 1 UNK -0.2627 6 C 1.0231 -0.6886 0.2441 C.3 1 UNK 0.0750 7 C1 0.4710 0.6144 0.8544 C.3 1 UNK 0.0117 8 C2 0.0835 -1.1439 -0.8894 C.3 1 UNK 0.0117 9 C3 -1.0142 0.5244 1.2163 C.3 1 UNK -0.0298 10 C4 -1.3889 -1.1766 -0.4705 C.3 1 UNK -0.0298 11 C5 1.1627 -1.7816 1.3152 C.3 1 UNK 0.0694 12 C6 -3.2395 0.0940 0.4022 C.3 1 UNK -0.0273 13 C7 2.9081 0.9041 -0.1796 C.ar 1 UNK 0.0370 14 C8 3.1092 -1.4342 -0.9654 C.2 1 UNK 0.2201 15 C9 -4.1123 0.3111 -0.8355 C.3 1 UNK 0.0189 16 C10 4.4918 -0.9945 -1.4385 C.3 1 UNK 0.0217 17 C11 2.6775 1.8557 -1.1732 C.ar 1 UNK -0.0402 18 C12 3.6774 1.2335 0.9364 C.ar 1 UNK -0.0402 19 C13 -5.5792 0.3033 -0.4823 C.ar 1 UNK -0.0052 20 C14 2.2256 -2.2691 3.3536 C.3 1 UNK 0.0365 21 C15 5.2531 -2.1045 -2.1473 C.3 1 UNK -0.0570 22 C16 3.2164 3.1364 -1.0510 C.ar 1 UNK -0.0600 23 C17 4.2163 2.5143 1.0586 C.ar 1 UNK -0.0600 24 C18 -6.2514 1.1149 0.4050 C.ar 1 UNK -0.0514 25 C19 3.9857 3.4657 0.0649 C.ar 1 UNK -0.0616 26 C20 -7.6404 0.8035 0.4680 C.ar 1 UNK -0.0545 27 C21 -7.9768 -0.2338 -0.3735 C.ar 1 UNK -0.0241 28 H -1.6765 0.8202 -0.6775 H 1 UNK 0.2033 29 H1 0.6017 1.4050 0.1453 H 1 UNK 0.0339 30 H2 1.0103 0.7966 1.7604 H 1 UNK 0.0339 31 H3 0.3722 -2.1272 -1.1971 H 1 UNK 0.0339 32 H4 0.1740 -0.4334 -1.6843 H 1 UNK 0.0339 33 H5 -1.1408 -0.1990 1.9945 H 1 UNK 0.0815 34 H6 -1.3433 1.4891 1.5417 H 1 UNK 0.0815 35 H7 -1.9886 -1.4251 -1.3211 H 1 UNK 0.0815 36 H8 -1.5063 -1.9095 0.3002 H 1 UNK 0.0815 37 H9 0.2052 -1.9931 1.7435 H 1 UNK 0.0581 38 H10 1.5485 -2.6791 0.8786 H 1 UNK 0.0581 39 H11 -3.4427 0.8672 1.1134 H 1 UNK 0.0818 40 H12 -3.4680 -0.8660 0.8158 H 1 UNK 0.0818 41 H13 -3.9194 -0.4715 -1.5393 H 1 UNK 0.0370 42 H14 -3.8716 1.2659 -1.2543 H 1 UNK 0.0370 43 H15 5.0598 -0.6794 -0.5882 H 1 UNK 0.0356 44 H16 4.3540 -0.1991 -2.1408 H 1 UNK 0.0356 45 H17 2.1081 1.6121 -1.9987 H 1 UNK 0.0636 46 H18 3.8479 0.5296 1.6716 H 1 UNK 0.0636 47 H19 2.8948 -1.8747 4.0894 H 1 UNK 0.0523 48 H20 2.6380 -3.1659 2.9405 H 1 UNK 0.0523 49 H21 1.2826 -2.4873 3.8096 H 1 UNK 0.0523 50 H22 5.4085 -2.9188 -1.4707 H 1 UNK 0.0234 51 H23 6.1993 -1.7318 -2.4801 H 1 UNK 0.0234 52 H24 4.6871 -2.4437 -2.9896 H 1 UNK 0.0234 53 H25 3.0459 3.8403 -1.7862 H 1 UNK 0.0618 54 H26 4.7856 2.7580 1.8842 H 1 UNK 0.0618 55 H27 -5.8018 1.8607 0.9589 H 1 UNK 0.0626 56 H28 4.3843 4.4133 0.1554 H 1 UNK 0.0618 57 H29 -8.3151 1.2972 1.0730 H 1 UNK 0.0623 58 H30 -8.9331 -0.6087 -0.4732 H 1 UNK 0.0693 @BOND 1 1 19 ar 2 1 27 ar 3 2 11 1 4 2 20 1 5 3 14 2 6 4 9 1 7 4 10 1 8 4 12 1 9 5 6 1 10 5 13 1 11 5 14 am 12 6 7 1 13 6 8 1 14 6 11 1 15 7 9 1 16 8 10 1 17 12 15 1 18 13 17 ar 19 13 18 ar 20 14 16 1 21 15 19 1 22 16 21 1 23 17 22 ar 24 18 23 ar 25 19 24 ar 26 22 25 ar 27 23 25 ar 28 24 26 ar 29 26 27 ar 30 4 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 20 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 21 51 1 54 21 52 1 55 22 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 27 58 1 @MOLECULE FDBD00573 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1049 -1.2086 -0.8358 S.3 1 UNK -0.1180 2 O -1.5844 0.2040 0.8145 O.3 1 UNK -0.3030 3 O1 -3.4197 1.8189 -0.5143 O.3 1 UNK -0.3916 4 O2 1.5655 -2.3556 0.3684 O.2 1 UNK -0.1731 5 N 0.5818 -0.2866 0.1062 N.ar 1 UNK -0.0696 6 N1 2.9565 -0.5831 0.0947 N.ar 1 UNK 0.0924 7 N2 4.3762 1.2376 -0.1846 N.pl3 1 UNK -0.2478 8 C -0.7575 -0.7937 0.2047 C.3 1 UNK 0.2760 9 C1 -1.3380 -1.1114 -1.1652 C.3 1 UNK 0.0856 10 C2 -2.9513 -0.2048 0.6657 C.3 1 UNK 0.1341 11 C3 -3.8265 1.0329 0.5942 C.3 1 UNK 0.0800 12 C4 0.7451 1.0664 -0.0812 C.ar 1 UNK 0.1813 13 C5 1.6940 -1.1418 0.1989 C.ar 1 UNK 0.6205 14 C6 1.9504 1.6231 -0.1826 C.ar 1 UNK 0.0901 15 C7 3.1128 0.7025 -0.0836 C.ar 1 UNK 0.3160 16 H -3.9740 2.6131 -0.5683 H 1 UNK 0.2095 17 H1 5.1652 0.6520 -0.1227 H 1 UNK 0.2883 18 H2 4.4913 2.2061 -0.3187 H 1 UNK 0.2883 19 H3 -0.7298 -1.6922 0.7851 H 1 UNK 0.1419 20 H4 -1.1188 -0.3337 -1.8666 H 1 UNK 0.0469 21 H5 -0.9378 -2.0042 -1.5985 H 1 UNK 0.0469 22 H6 -3.2664 -0.7960 1.5000 H 1 UNK 0.0738 23 H7 -4.8494 0.7432 0.4732 H 1 UNK 0.0592 24 H8 -3.7280 1.5996 1.4965 H 1 UNK 0.0592 25 H9 -0.0912 1.6677 -0.1451 H 1 UNK 0.1375 26 H10 2.0708 2.6385 -0.3223 H 1 UNK 0.0757 @BOND 1 1 9 1 2 1 10 1 3 2 8 1 4 2 10 1 5 3 11 1 6 4 13 2 7 5 8 1 8 5 12 ar 9 5 13 ar 10 6 13 ar 11 6 15 ar 12 7 15 1 13 8 9 1 14 10 11 1 15 12 14 ar 16 14 15 ar 17 3 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 14 26 1 @MOLECULE FDBD00574 43 42 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.5682 -0.6734 -1.2736 P.3 1 UNK 0.3712 2 P1 1.7834 1.8118 0.5149 P.3 1 UNK 0.3712 3 O 3.2202 -0.1722 1.1571 O.3 1 UNK -0.3670 4 O1 3.2865 -2.0745 -0.9080 O.3 1 UNK -0.3217 5 O2 3.8058 0.2810 -1.6914 O.3 1 UNK -0.3217 6 O3 3.1318 2.4778 -0.0747 O.3 1 UNK -0.3217 7 O4 1.8907 2.0685 2.1066 O.3 1 UNK -0.3217 8 O5 1.4755 -0.7592 -2.2966 O.2 1 UNK -0.2551 9 O6 0.5080 2.3013 -0.1065 O.2 1 UNK -0.2551 10 N -1.3755 -1.6420 1.0038 N.4 1 UNK 0.2332 11 C 2.0457 0.0048 0.3509 C.3 1 UNK 0.2719 12 C1 0.9388 -0.8499 1.0050 C.3 1 UNK 0.0394 13 C2 -0.4112 -0.8038 0.2960 C.3 1 UNK -0.0283 14 C3 -2.6832 -1.5834 0.3505 C.3 1 UNK -0.0322 15 C4 -3.1929 -0.1437 0.3120 C.3 1 UNK -0.0125 16 C5 -4.5706 -0.0623 -0.3489 C.3 1 UNK -0.0485 17 C6 -0.9010 -3.0244 1.0714 C.3 1 UNK -0.0431 18 C7 -5.0686 1.3811 -0.4212 C.3 1 UNK -0.0557 19 C8 -6.4517 1.4626 -1.0471 C.3 1 UNK -0.0653 20 H 3.9492 0.3483 0.7850 H 1 UNK 0.2117 21 H1 3.5953 -2.5017 -1.7223 H 1 UNK 0.2198 22 H2 4.1564 -0.0017 -2.5505 H 1 UNK 0.2198 23 H3 3.0657 3.4440 -0.0204 H 1 UNK 0.2198 24 H4 1.7629 3.0121 2.2913 H 1 UNK 0.2198 25 H5 -1.4729 -1.2864 1.9548 H 1 UNK 0.2030 26 H6 0.7998 -0.5030 2.0076 H 1 UNK 0.0357 27 H7 1.2719 -1.8653 0.9506 H 1 UNK 0.0357 28 H8 -0.7665 0.2053 0.2755 H 1 UNK 0.0815 29 H9 -0.2959 -1.1680 -0.7035 H 1 UNK 0.0815 30 H10 -3.3772 -2.1891 0.8950 H 1 UNK 0.0814 31 H11 -2.5880 -1.9457 -0.6518 H 1 UNK 0.0814 32 H12 -2.5030 0.4561 -0.2440 H 1 UNK 0.0317 33 H13 -3.2776 0.2129 1.3173 H 1 UNK 0.0317 34 H14 -5.2655 -0.6424 0.2216 H 1 UNK 0.0267 35 H15 -4.4892 -0.4414 -1.3462 H 1 UNK 0.0267 36 H16 -0.7932 -3.4134 0.0804 H 1 UNK 0.0777 37 H17 -1.6078 -3.6180 1.6126 H 1 UNK 0.0777 38 H18 0.0450 -3.0528 1.5706 H 1 UNK 0.0777 39 H19 -4.3855 1.9554 -1.0114 H 1 UNK 0.0263 40 H20 -5.1279 1.7661 0.5754 H 1 UNK 0.0263 41 H21 -6.4141 1.0816 -2.0462 H 1 UNK 0.0230 42 H22 -6.7750 2.4824 -1.0662 H 1 UNK 0.0230 43 H23 -7.1395 0.8812 -0.4693 H 1 UNK 0.0230 @BOND 1 1 4 1 2 1 5 1 3 1 8 2 4 1 11 1 5 2 6 1 6 2 7 1 7 2 9 2 8 2 11 1 9 3 11 1 10 10 13 1 11 10 14 1 12 10 17 1 13 11 12 1 14 12 13 1 15 14 15 1 16 15 16 1 17 16 18 1 18 18 19 1 19 3 20 1 20 4 21 1 21 5 22 1 22 6 23 1 23 7 24 1 24 10 25 1 25 12 26 1 26 12 27 1 27 13 28 1 28 13 29 1 29 14 30 1 30 14 31 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 17 36 1 36 17 37 1 37 17 38 1 38 18 39 1 39 18 40 1 40 19 41 1 41 19 42 1 42 19 43 1 @MOLECULE FDBD00575 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8974 -0.2528 -1.9879 O.2 1 UNK -0.2524 2 N 0.3616 -0.5880 -0.0891 N.am 1 UNK -0.2754 3 N1 3.1185 0.0140 0.3943 N.4 1 UNK 0.2353 4 N2 -1.9281 0.1013 0.0409 N.am 1 UNK -0.2860 5 C 0.7768 -0.0525 1.2125 C.3 1 UNK 0.0564 6 C1 1.4190 -1.2993 -0.8050 C.3 1 UNK 0.0564 7 C2 2.0582 0.7776 1.0695 C.3 1 UNK -0.0159 8 C3 2.6699 -0.4323 -0.9337 C.3 1 UNK -0.0159 9 C4 -0.8241 -0.2454 -0.7523 C.2 1 UNK 0.3051 10 C5 4.3368 0.8146 0.2825 C.3 1 UNK -0.0430 11 C6 -2.9077 1.0438 -0.4811 C.3 1 UNK 0.0133 12 C7 -2.3305 -0.6189 1.2472 C.3 1 UNK 0.0133 13 C8 -2.5476 2.4717 -0.1265 C.3 1 UNK -0.0492 14 C9 -3.3054 -1.7336 0.9287 C.3 1 UNK -0.0492 15 H 3.3267 -0.8112 0.9566 H 1 UNK 0.2032 16 H1 0.9569 -0.8644 1.8858 H 1 UNK 0.0518 17 H2 -0.0016 0.5763 1.5915 H 1 UNK 0.0518 18 H3 1.0685 -1.5556 -1.7829 H 1 UNK 0.0518 19 H4 1.6703 -2.1816 -0.2543 H 1 UNK 0.0518 20 H5 1.8425 1.6554 0.4969 H 1 UNK 0.0830 21 H6 2.4019 1.0386 2.0486 H 1 UNK 0.0830 22 H7 3.4485 -1.0019 -1.3966 H 1 UNK 0.0830 23 H8 2.4399 0.4254 -1.5306 H 1 UNK 0.0830 24 H9 4.1380 1.6864 -0.3051 H 1 UNK 0.0778 25 H10 5.1029 0.2344 -0.1880 H 1 UNK 0.0778 26 H11 4.6611 1.1088 1.2588 H 1 UNK 0.0778 27 H12 -3.8669 0.8138 -0.0664 H 1 UNK 0.0462 28 H13 -2.9230 0.9562 -1.5474 H 1 UNK 0.0462 29 H14 -2.7960 0.0677 1.9231 H 1 UNK 0.0462 30 H15 -1.4566 -1.0525 1.6867 H 1 UNK 0.0462 31 H16 -2.5269 2.5805 0.9377 H 1 UNK 0.0245 32 H17 -3.2775 3.1365 -0.5389 H 1 UNK 0.0245 33 H18 -1.5840 2.7067 -0.5279 H 1 UNK 0.0245 34 H19 -4.1881 -1.3201 0.4874 H 1 UNK 0.0245 35 H20 -3.5649 -2.2488 1.8299 H 1 UNK 0.0245 36 H21 -2.8518 -2.4193 0.2439 H 1 UNK 0.0245 @BOND 1 1 9 2 2 2 5 1 3 2 6 1 4 2 9 am 5 3 7 1 6 3 8 1 7 3 10 1 8 4 9 am 9 4 11 1 10 4 12 1 11 5 7 1 12 6 8 1 13 11 13 1 14 12 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 14 35 1 36 14 36 1 @MOLECULE FDBD00576 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.7173 -0.9249 1.9199 F 1 UNK -0.2048 2 O 5.4350 -0.5394 -0.3100 O.co2 1 UNK -0.5492 3 O1 3.5304 -1.7672 -0.2791 O.co2 1 UNK -0.5492 4 C 3.3450 0.6677 -0.2224 C.3 1 UNK 0.0209 5 C1 1.8621 0.5114 -0.1994 C.ar 1 UNK -0.0363 6 C2 -0.9124 0.2190 -0.1559 C.ar 1 UNK 0.0173 7 C3 1.2465 -0.1455 0.8662 C.ar 1 UNK -0.0221 8 C4 1.0906 1.0220 -1.2432 C.ar 1 UNK -0.0572 9 C5 -0.1406 -0.2915 0.8881 C.ar 1 UNK 0.1313 10 C6 -0.2965 0.8758 -1.2215 C.ar 1 UNK -0.0510 11 C7 3.9071 1.4793 0.9626 C.3 1 UNK -0.0532 12 C8 -2.3513 0.0701 -0.1377 C.ar 1 UNK -0.0151 13 C9 4.0829 -0.6748 -0.2757 C.2 1 UNK 0.0489 14 C10 -2.9442 -1.0515 -0.7173 C.ar 1 UNK -0.0539 15 C11 -3.1459 1.0497 0.4579 C.ar 1 UNK -0.0539 16 C12 -4.3317 -1.1935 -0.7013 C.ar 1 UNK -0.0612 17 C13 -4.5334 0.9075 0.4742 C.ar 1 UNK -0.0612 18 C14 -5.1264 -0.2141 -0.1054 C.ar 1 UNK -0.0617 19 H 3.5239 1.2149 -1.1243 H 1 UNK 0.0406 20 H1 1.8173 -0.5235 1.6384 H 1 UNK 0.0649 21 H2 1.5460 1.5080 -2.0316 H 1 UNK 0.0621 22 H3 -0.8672 1.2536 -1.9939 H 1 UNK 0.0625 23 H4 3.7361 0.9451 1.8738 H 1 UNK 0.0239 24 H5 3.4169 2.4293 1.0087 H 1 UNK 0.0239 25 H6 4.9583 1.6266 0.8274 H 1 UNK 0.0239 26 H7 -2.3563 -1.7763 -1.1580 H 1 UNK 0.0624 27 H8 -2.7072 1.8797 0.8865 H 1 UNK 0.0624 28 H9 -4.7704 -2.0232 -1.1304 H 1 UNK 0.0618 29 H10 -5.1212 1.6321 0.9151 H 1 UNK 0.0618 30 H11 -6.1529 -0.3194 -0.0934 H 1 UNK 0.0618 @BOND 1 1 9 1 2 2 13 ar 3 3 13 ar 4 4 5 1 5 4 11 1 6 4 13 1 7 5 7 ar 8 5 8 ar 9 6 9 ar 10 6 10 ar 11 6 12 1 12 7 9 ar 13 8 10 ar 14 12 14 ar 15 12 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 18 ar 20 4 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 @MOLECULE FDBD00577 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.6788 1.4919 0.3527 S.3 1 UNK -0.1275 2 O 1.7832 -2.7264 -0.8387 O.2 1 UNK -0.2734 3 O1 5.9270 -0.3228 0.5727 O.co2 1 UNK -0.5478 4 O2 4.9512 0.9267 -1.0651 O.co2 1 UNK -0.5478 5 O3 -1.2134 -2.4582 -1.4958 O.2 1 UNK -0.2700 6 O4 -4.2840 -1.7120 1.2969 O.2 1 UNK -0.3586 7 N 2.7720 -0.5847 -0.8205 N.am 1 UNK -0.2761 8 N1 -0.4168 -0.4137 -0.7885 N.am 1 UNK -0.2976 9 N2 -4.2350 -0.3278 1.1841 N.ar 1 UNK -0.0773 10 C 1.9302 0.5509 -1.1996 C.3 1 UNK 0.1003 11 C1 2.7935 0.3961 1.3632 C.3 1 UNK 0.0366 12 C2 3.5919 -0.4710 0.3639 C.3 1 UNK 0.0807 13 C3 0.8348 -0.4678 -1.5559 C.3 1 UNK 0.1279 14 C4 1.8275 -1.5381 -1.0621 C.2 1 UNK 0.2401 15 C5 3.6715 1.2696 2.2651 C.3 1 UNK -0.0486 16 C6 1.8931 -0.4839 2.2465 C.3 1 UNK -0.0486 17 C7 4.8677 0.1332 -0.1393 C.2 1 UNK 0.0635 18 C8 -1.3677 -1.4413 -0.8201 C.2 1 UNK 0.2502 19 C9 -2.5547 -1.2551 0.0251 C.ar 1 UNK 0.1060 20 C10 -3.1763 -0.0816 0.4073 C.ar 1 UNK 0.1257 21 C11 -3.2605 -2.2557 0.5899 C.ar 1 UNK 0.1469 22 C12 -2.8196 1.2728 0.0740 C.ar 1 UNK 0.0044 23 C13 -3.1673 -3.7220 0.6045 C.3 1 UNK -0.0029 24 C14 -3.3531 1.8711 -1.0653 C.ar 1 UNK -0.0524 25 C15 -1.9419 1.9800 0.8925 C.ar 1 UNK -0.0524 26 C16 -3.0073 3.1834 -1.3877 C.ar 1 UNK -0.0611 27 C17 -1.5960 3.2924 0.5701 C.ar 1 UNK -0.0611 28 C18 -2.1287 3.8941 -0.5699 C.ar 1 UNK -0.0617 29 H -0.5942 0.3770 -0.2294 H 1 UNK 0.1499 30 H1 2.1557 1.3110 -1.9182 H 1 UNK 0.0640 31 H2 3.8297 -1.3756 0.8836 H 1 UNK 0.0576 32 H3 0.3800 -0.4721 -2.5244 H 1 UNK 0.0622 33 H4 4.3023 1.8863 1.6596 H 1 UNK 0.0244 34 H5 4.2760 0.6442 2.8882 H 1 UNK 0.0244 35 H6 3.0493 1.8884 2.8774 H 1 UNK 0.0244 36 H7 1.2753 -1.0984 1.6255 H 1 UNK 0.0244 37 H8 1.2754 0.1394 2.8588 H 1 UNK 0.0244 38 H9 2.5021 -1.1049 2.8697 H 1 UNK 0.0244 39 H10 -3.9608 -4.1239 1.1992 H 1 UNK 0.0309 40 H11 -2.2261 -4.0154 1.0204 H 1 UNK 0.0309 41 H12 -3.2471 -4.0944 -0.3954 H 1 UNK 0.0309 42 H13 -4.0030 1.3444 -1.6697 H 1 UNK 0.0624 43 H14 -1.5483 1.5339 1.7358 H 1 UNK 0.0624 44 H15 -3.4015 3.6285 -2.2312 H 1 UNK 0.0618 45 H16 -0.9459 3.8181 1.1751 H 1 UNK 0.0618 46 H17 -1.8729 4.8650 -0.8083 H 1 UNK 0.0618 @BOND 1 1 10 1 2 1 11 1 3 2 14 2 4 3 17 ar 5 4 17 ar 6 5 18 2 7 6 9 ar 8 6 21 ar 9 7 10 1 10 7 12 1 11 7 14 am 12 8 13 1 13 8 18 am 14 9 20 ar 15 10 13 1 16 11 12 1 17 11 15 1 18 11 16 1 19 12 17 1 20 13 14 1 21 18 19 1 22 19 20 ar 23 19 21 ar 24 20 22 1 25 21 23 1 26 22 24 ar 27 22 25 ar 28 24 26 ar 29 25 27 ar 30 26 28 ar 31 27 28 ar 32 8 29 1 33 10 30 1 34 12 31 1 35 13 32 1 36 15 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 16 38 1 42 23 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @MOLECULE FDBD00578 38 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7577 -1.8892 0.5407 O.3 1 UNK -0.5029 2 O1 4.8778 -0.2391 0.4097 O.3 1 UNK -0.5033 3 N -2.7275 1.6804 -0.0774 N.4 1 UNK 0.2390 4 C -1.3737 1.1473 0.2256 C.3 1 UNK 0.0096 5 C1 -1.2651 -0.3657 0.0082 C.ar 1 UNK 0.0116 6 C2 -0.2863 1.8505 -0.6184 C.3 1 UNK 0.0206 7 C3 -2.4274 -1.1613 -0.0121 C.ar 1 UNK -0.0333 8 C4 -3.7467 0.8881 0.6293 C.3 1 UNK -0.0275 9 C5 -3.7897 -0.5308 0.0701 C.3 1 UNK 0.0132 10 C6 0.0162 -0.9626 -0.1079 C.ar 1 UNK -0.0053 11 C7 1.0853 1.2772 -0.3404 C.ar 1 UNK -0.0303 12 C8 1.2238 -0.1054 -0.0907 C.ar 1 UNK 0.0310 13 C9 -2.8681 3.0896 0.3047 C.3 1 UNK -0.0425 14 C10 -2.3218 -2.5455 -0.1778 C.ar 1 UNK -0.0579 15 C11 0.0823 -2.3582 -0.2706 C.ar 1 UNK -0.0534 16 C12 2.2101 2.1156 -0.3745 C.ar 1 UNK -0.0541 17 C13 2.5161 -0.5971 0.1660 C.ar 1 UNK 0.1664 18 C14 -1.0726 -3.1405 -0.3032 C.ar 1 UNK -0.0609 19 C15 3.6308 0.2464 0.1472 C.ar 1 UNK 0.1589 20 C16 3.4789 1.6002 -0.1286 C.ar 1 UNK -0.0162 21 H 2.0537 -2.5067 0.5743 H 1 UNK 0.2923 22 H1 4.9962 -1.1494 0.5974 H 1 UNK 0.2923 23 H2 -2.8584 1.6124 -1.0867 H 1 UNK 0.2037 24 H3 -1.2147 1.3496 1.2642 H 1 UNK 0.0907 25 H4 -0.2821 2.8938 -0.3811 H 1 UNK 0.0372 26 H5 -0.5118 1.6971 -1.6531 H 1 UNK 0.0372 27 H6 -4.7042 1.3481 0.5009 H 1 UNK 0.0818 28 H7 -3.4987 0.8469 1.6694 H 1 UNK 0.0818 29 H8 -4.4073 -1.1309 0.7052 H 1 UNK 0.0365 30 H9 -4.1818 -0.4757 -0.9239 H 1 UNK 0.0365 31 H10 -2.7346 3.1875 1.3618 H 1 UNK 0.0778 32 H11 -3.8435 3.4367 0.0347 H 1 UNK 0.0778 33 H12 -2.1287 3.6725 -0.2037 H 1 UNK 0.0778 34 H13 -3.1740 -3.1268 -0.2070 H 1 UNK 0.0620 35 H14 1.0037 -2.8127 -0.3678 H 1 UNK 0.0624 36 H15 2.0956 3.1198 -0.5831 H 1 UNK 0.0622 37 H16 -0.9987 -4.1631 -0.4207 H 1 UNK 0.0618 38 H17 4.3035 2.2203 -0.1509 H 1 UNK 0.0655 @BOND 1 1 17 1 2 2 19 1 3 3 4 1 4 3 8 1 5 3 13 1 6 4 5 1 7 4 6 1 8 5 7 ar 9 5 10 ar 10 6 11 1 11 7 9 1 12 7 14 ar 13 8 9 1 14 10 12 1 15 10 15 ar 16 11 12 ar 17 11 16 ar 18 12 17 ar 19 14 18 ar 20 15 18 ar 21 16 20 ar 22 17 19 ar 23 19 20 ar 24 1 21 1 25 2 22 1 26 3 23 1 27 4 24 1 28 6 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 13 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 20 38 1 @MOLECULE FDBD00579 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.6246 4.9026 -0.1871 F 1 UNK -0.2055 2 O -0.3017 -1.8571 -0.1168 O.3 1 UNK -0.4913 3 O1 -4.3727 0.3262 -1.5001 O.3 1 UNK -0.4525 4 O2 -5.2213 0.3613 0.7554 O.3 1 UNK -0.4526 5 N 3.6671 -3.1817 -0.3814 N.4 1 UNK 0.2273 6 C 2.3480 -0.6677 0.3573 C.3 1 UNK -0.0003 7 C1 1.9253 -1.4793 -0.8952 C.3 1 UNK 0.0401 8 C2 3.8087 -0.9861 0.7283 C.3 1 UNK -0.0052 9 C3 2.2557 -2.9711 -0.7023 C.3 1 UNK -0.0271 10 C4 4.0394 -2.4899 0.8505 C.3 1 UNK -0.0331 11 C5 0.4314 -1.3243 -1.2018 C.3 1 UNK 0.0978 12 C6 2.1531 0.8325 0.2108 C.ar 1 UNK -0.0434 13 C7 1.7840 1.5936 1.3163 C.ar 1 UNK -0.0556 14 C8 2.3453 1.4373 -1.0284 C.ar 1 UNK -0.0556 15 C9 1.6053 2.9704 1.1816 C.ar 1 UNK -0.0262 16 C10 2.1668 2.8141 -1.1631 C.ar 1 UNK -0.0262 17 C11 -1.5349 -1.3062 0.1359 C.ar 1 UNK 0.1242 18 C12 1.7968 3.5808 -0.0580 C.ar 1 UNK 0.1234 19 C13 -2.2750 -0.7777 -0.9169 C.ar 1 UNK 0.0256 20 C14 -2.0193 -1.2903 1.4496 C.ar 1 UNK -0.0162 21 C15 -3.5073 -0.2365 -0.6133 C.ar 1 UNK 0.1697 22 C16 -3.9918 -0.2163 0.6748 C.ar 1 UNK 0.1665 23 C17 -3.2707 -0.7364 1.7300 C.ar 1 UNK -0.0127 24 C18 -5.4569 0.7018 -0.6262 C.3 1 UNK 0.2332 25 H 4.2388 -2.8267 -1.1479 H 1 UNK 0.2013 26 H1 3.8220 -4.1812 -0.2492 H 1 UNK 0.2013 27 H2 1.6952 -0.9742 1.1477 H 1 UNK 0.0356 28 H3 2.4773 -1.0894 -1.7248 H 1 UNK 0.0392 29 H4 4.0388 -0.5218 1.6644 H 1 UNK 0.0323 30 H5 4.4419 -0.6112 -0.0485 H 1 UNK 0.0323 31 H6 1.6582 -3.3569 0.0971 H 1 UNK 0.0818 32 H7 2.0460 -3.4780 -1.6210 H 1 UNK 0.0818 33 H8 5.0747 -2.6692 1.0526 H 1 UNK 0.0814 34 H9 3.4302 -2.8633 1.6470 H 1 UNK 0.0814 35 H10 0.1930 -0.2886 -1.3258 H 1 UNK 0.0701 36 H11 0.1843 -1.8435 -2.1042 H 1 UNK 0.0701 37 H12 1.6430 1.1406 2.2328 H 1 UNK 0.0621 38 H13 2.6190 0.8686 -1.8449 H 1 UNK 0.0621 39 H14 1.3314 3.5375 1.9991 H 1 UNK 0.0646 40 H15 2.3084 3.2655 -2.0803 H 1 UNK 0.0646 41 H16 -1.9171 -0.7900 -1.8848 H 1 UNK 0.0692 42 H17 -1.4503 -1.6889 2.2127 H 1 UNK 0.0655 43 H18 -3.6427 -0.7169 2.6924 H 1 UNK 0.0656 44 H19 -6.3447 0.2016 -0.9525 H 1 UNK 0.1166 45 H20 -5.5511 1.7664 -0.6782 H 1 UNK 0.1166 @BOND 1 1 18 1 2 2 11 1 3 2 17 1 4 3 21 1 5 3 24 1 6 4 22 1 7 4 24 1 8 5 9 1 9 5 10 1 10 6 7 1 11 6 8 1 12 6 12 1 13 7 9 1 14 7 11 1 15 8 10 1 16 12 13 ar 17 12 14 ar 18 13 15 ar 19 14 16 ar 20 15 18 ar 21 16 18 ar 22 17 19 ar 23 17 20 ar 24 19 21 ar 25 20 23 ar 26 21 22 ar 27 22 23 ar 28 5 25 1 29 5 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 19 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 24 45 1 @MOLECULE FDBD00580 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5459 0.6688 0.0908 O.3 1 UNK -0.4251 2 O1 -2.2057 -3.5654 -0.0675 O.2 1 UNK -0.2967 3 O2 2.8561 -3.3896 -0.1162 O.2 1 UNK -0.2965 4 O3 -5.0111 0.6324 -1.4749 O.co2 1 UNK -0.5442 5 O4 -5.5347 0.5825 0.7508 O.co2 1 UNK -0.5442 6 O5 4.6011 2.1653 0.1508 O.co2 1 UNK -0.5425 7 O6 6.1040 0.4443 0.0528 O.co2 1 UNK -0.5425 8 N -2.3086 0.5063 0.1413 N.4 1 UNK 0.2447 9 C -1.0380 -0.1337 0.0873 C.3 1 UNK -0.0002 10 C1 0.1832 0.5679 0.1079 C.3 1 UNK 0.0752 11 C2 -0.9664 -1.5435 -0.0004 C.3 1 UNK 0.0619 12 C3 0.2863 2.0562 0.2768 C.3 1 UNK -0.0379 13 C4 1.4102 -0.1040 0.0631 C.3 1 UNK 0.1760 14 C5 1.4470 -1.4924 -0.0084 C.3 1 UNK 0.0909 15 C6 0.2610 -2.2217 -0.0427 C.3 1 UNK -0.0213 16 C7 -2.3122 1.9479 0.3949 C.3 1 UNK -0.0339 17 C8 -3.4565 -0.2610 -0.0343 C.3 1 UNK 0.0266 18 C9 0.2545 2.7876 -1.0682 C.3 1 UNK -0.0552 19 C10 -2.2149 -2.3410 -0.0586 C.2 1 UNK 0.1475 20 C11 -3.4907 -1.5973 -0.1285 C.3 1 UNK 0.0548 21 C12 2.7532 -2.1723 -0.0537 C.2 1 UNK 0.1521 22 C13 -2.3782 2.2155 1.8863 C.3 1 UNK -0.0244 23 C14 0.3272 4.2955 -0.8878 C.3 1 UNK -0.0653 24 C15 3.7643 0.0247 0.0495 C.3 1 UNK 0.2053 25 C16 3.9443 -1.2998 -0.0182 C.3 1 UNK 0.0843 26 C17 -4.7828 0.3605 -0.1755 C.2 1 UNK 0.0899 27 C18 4.9615 0.8664 0.0827 C.2 1 UNK 0.1225 28 H 2.5216 1.1892 0.9090 H 1 UNK 0.4894 29 H1 -3.2904 0.7460 0.0035 H 1 UNK 0.2043 30 H2 -1.5185 0.8051 0.2679 H 1 UNK 0.0864 31 H3 -0.6291 0.4318 -0.5751 H 1 UNK 0.0435 32 H4 -0.3548 -0.7030 0.2532 H 1 UNK 0.0433 33 H5 1.2061 2.2850 0.7732 H 1 UNK 0.0272 34 H6 -0.5545 2.3835 0.8520 H 1 UNK 0.0272 35 H7 1.9145 -1.0476 0.0469 H 1 UNK 0.1215 36 H8 0.8812 -2.3621 0.2532 H 1 UNK 0.0457 37 H9 0.2714 -2.7910 -0.9486 H 1 UNK 0.0283 38 H10 0.2768 -2.7720 0.8748 H 1 UNK 0.0283 39 H11 -3.1628 2.3888 -0.0816 H 1 UNK 0.0812 40 H12 -1.4128 2.3744 0.0024 H 1 UNK 0.0812 41 H13 -2.4827 -0.0364 0.3480 H 1 UNK 0.0920 42 H14 -0.6551 2.5421 -1.5754 H 1 UNK 0.0263 43 H15 1.1056 2.4775 -1.6377 H 1 UNK 0.0263 44 H16 -3.9450 -1.8365 -1.0673 H 1 UNK 0.0401 45 H17 -4.0242 -1.9085 0.7453 H 1 UNK 0.0401 46 H18 -3.2758 1.7914 2.2854 H 1 UNK 0.0281 47 H19 -2.3748 3.2713 2.0597 H 1 UNK 0.0281 48 H20 -1.5305 1.7726 2.3660 H 1 UNK 0.0281 49 H21 -0.5164 4.6278 -0.3196 H 1 UNK 0.0230 50 H22 0.3207 4.7702 -1.8467 H 1 UNK 0.0230 51 H23 1.2285 4.5497 -0.3701 H 1 UNK 0.0230 52 H24 2.9146 -0.6252 0.0241 H 1 UNK 0.1276 53 H25 4.5068 -1.4970 -0.9068 H 1 UNK 0.0425 54 H26 4.4221 -1.5466 0.9068 H 1 UNK 0.0425 @BOND 1 1 13 1 2 1 24 1 3 2 19 2 4 3 21 2 5 4 26 ar 6 5 26 ar 7 6 27 ar 8 7 27 ar 9 8 9 1 10 8 16 1 11 8 17 1 12 9 10 1 13 9 11 1 14 10 12 1 15 10 13 1 16 11 15 1 17 11 19 1 18 12 18 1 19 13 14 1 20 14 15 1 21 14 21 1 22 16 22 1 23 17 20 1 24 17 26 1 25 18 23 1 26 19 20 1 27 21 25 1 28 24 25 1 29 24 27 1 30 1 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 25 54 1 @MOLECULE FDBD00581 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6613 -0.6933 -0.6765 O.3 1 UNK -0.3760 2 O1 -5.5179 -0.8407 1.3244 O.2 1 UNK -0.2927 3 C 1.4363 0.7693 0.2466 C.3 1 UNK -0.0289 4 C1 2.2400 -0.2344 -0.6110 C.3 1 UNK 0.0111 5 C2 0.0468 1.0605 -0.3263 C.3 1 UNK -0.0339 6 C3 -0.7593 -0.2815 -0.4030 C.3 1 UNK -0.0314 7 C4 1.4645 -1.5644 -0.6482 C.3 1 UNK -0.0435 8 C5 3.6015 -0.2271 0.1482 C.3 1 UNK 0.1317 9 C6 2.4067 1.9313 0.4412 C.3 1 UNK -0.0458 10 C7 0.0229 -1.3800 -1.1589 C.3 1 UNK -0.0488 11 C8 -2.1614 0.0046 -1.0054 C.3 1 UNK -0.0160 12 C9 3.8011 1.2732 0.4902 C.3 1 UNK -0.0118 13 C10 -0.7098 2.1194 0.5005 C.3 1 UNK -0.0460 14 C11 2.4654 0.2387 -2.0778 C.3 1 UNK -0.0558 15 C12 -2.1339 2.3403 -0.0181 C.3 1 UNK -0.0308 16 C13 -2.8446 1.0164 -0.1023 C.2 1 UNK -0.0629 17 C14 -3.0585 -1.2180 -1.2507 C.3 1 UNK -0.0392 18 C15 3.5896 -1.0322 1.3856 C.1 1 UNK -0.0704 19 C16 -3.7096 -1.7292 0.0225 C.3 1 UNK 0.0104 20 C17 -3.9319 0.7540 0.6386 C.2 1 UNK -0.0197 21 C18 -4.4895 -0.6198 0.6884 C.2 1 UNK 0.1561 22 C19 3.5803 -1.6869 2.3917 C.1 1 UNK -0.1163 23 H 4.6851 -0.1751 -1.4962 H 1 UNK 0.2114 24 H1 1.1386 0.4069 1.2083 H 1 UNK 0.0310 25 H2 0.1578 1.4705 -1.3084 H 1 UNK 0.0307 26 H3 -0.8988 -0.6742 0.5825 H 1 UNK 0.0309 27 H4 1.4309 -1.9720 0.3405 H 1 UNK 0.0272 28 H5 1.9714 -2.2228 -1.3223 H 1 UNK 0.0272 29 H6 2.2001 2.4462 1.3561 H 1 UNK 0.0269 30 H7 2.3295 2.6583 -0.3400 H 1 UNK 0.0269 31 H8 0.0611 -1.1172 -2.1954 H 1 UNK 0.0268 32 H9 -0.4913 -2.3040 -0.9952 H 1 UNK 0.0268 33 H10 -2.0042 0.3818 -1.9943 H 1 UNK 0.0349 34 H11 4.4499 1.7312 -0.2268 H 1 UNK 0.0303 35 H12 4.2472 1.3907 1.4557 H 1 UNK 0.0303 36 H13 -0.1755 3.0450 0.4486 H 1 UNK 0.0271 37 H14 -0.7755 1.7672 1.5087 H 1 UNK 0.0271 38 H15 1.5322 0.2346 -2.6013 H 1 UNK 0.0236 39 H16 3.1504 -0.4234 -2.5648 H 1 UNK 0.0236 40 H17 2.8684 1.2299 -2.0749 H 1 UNK 0.0236 41 H18 -2.0950 2.7873 -0.9895 H 1 UNK 0.0310 42 H19 -2.6618 2.9882 0.6501 H 1 UNK 0.0310 43 H20 -2.4626 -2.0018 -1.6695 H 1 UNK 0.0275 44 H21 -3.8404 -0.9180 -1.9167 H 1 UNK 0.0275 45 H22 -2.9517 -2.0798 0.6914 H 1 UNK 0.0345 46 H23 -4.3774 -2.5286 -0.2223 H 1 UNK 0.0345 47 H24 -4.3823 1.5111 1.1762 H 1 UNK 0.0652 48 H25 3.5726 -2.2290 3.2248 H 1 UNK 0.1229 @BOND 1 1 8 1 2 2 21 2 3 3 4 1 4 3 5 1 5 3 9 1 6 4 7 1 7 4 8 1 8 4 14 1 9 5 6 1 10 5 13 1 11 6 10 1 12 6 11 1 13 7 10 1 14 8 12 1 15 8 18 1 16 9 12 1 17 11 16 1 18 11 17 1 19 13 15 1 20 15 16 1 21 16 20 2 22 17 19 1 23 18 22 3 24 19 21 1 25 20 21 1 26 1 23 1 27 3 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 22 48 1 @MOLECULE FDBD00582 67 68 0 0 0 SMALL GASTEIGER @ATOM 1 P 0.6845 -2.9738 -0.1974 P.3 1 UNK 0.3635 2 O 0.3974 -1.0008 1.4074 O.3 1 UNK -0.3614 3 O1 4.0307 -1.2187 -0.9453 O.3 1 UNK -0.4369 4 O2 -3.0453 -2.3344 -0.9129 O.3 1 UNK -0.4369 5 O3 1.8118 -2.0398 -0.8878 O.3 1 UNK -0.2683 6 O4 -0.6818 -2.4329 -0.8760 O.3 1 UNK -0.2683 7 O5 3.6567 -0.4144 1.1782 O.2 1 UNK -0.2502 8 O6 -2.8575 -1.3781 1.1720 O.2 1 UNK -0.2502 9 O7 0.9164 -4.4497 -0.3467 O.2 1 UNK -0.2559 10 N -0.3795 1.7807 1.7486 N.ar 1 UNK -0.1620 11 N1 -2.2260 2.8990 1.1920 N.ar 1 UNK -0.2990 12 N2 0.6740 1.6033 -0.4328 N.ar 1 UNK -0.1731 13 N3 -0.6811 2.6682 -2.1608 N.ar 1 UNK -0.2186 14 N4 -2.7705 3.7320 -1.6811 N.pl3 1 UNK -0.3412 15 C 5.1023 0.8252 -0.3522 C.3 1 UNK 0.0595 16 C1 -4.6583 -0.6819 -0.3248 C.3 1 UNK 0.0595 17 C2 4.4910 1.5473 -1.5638 C.3 1 UNK -0.0499 18 C3 5.2485 1.8259 0.8019 C.3 1 UNK -0.0499 19 C4 6.4726 0.2593 -0.7478 C.3 1 UNK -0.0499 20 C5 -5.8194 -1.6363 -0.6339 C.3 1 UNK -0.0499 21 C6 -5.0728 0.2507 0.8249 C.3 1 UNK -0.0499 22 C7 -4.3184 0.1655 -1.5578 C.3 1 UNK -0.0499 23 C8 4.1829 -0.3229 0.0756 C.2 1 UNK 0.3145 24 C9 -3.4242 -1.4884 0.0915 C.2 1 UNK 0.3145 25 C10 0.5985 1.0886 2.5852 C.3 1 UNK 0.1772 26 C11 0.3203 -0.4046 2.6942 C.3 1 UNK 0.1078 27 C12 0.6014 -2.4050 1.4919 C.3 1 UNK 0.1492 28 C13 -0.3041 1.9879 0.4008 C.ar 1 UNK 0.3347 29 C14 3.1825 -2.3472 -0.6801 C.3 1 UNK 0.2023 30 C15 -1.8893 -3.1475 -0.6571 C.3 1 UNK 0.2023 31 C16 -1.4579 2.6831 0.0755 C.ar 1 UNK 0.1768 32 C17 -1.5514 2.3452 2.1779 C.ar 1 UNK 0.2477 33 C18 -1.6301 3.0250 -1.2621 C.ar 1 UNK 0.1499 34 C19 0.3961 1.9896 -1.6971 C.ar 1 UNK 0.1247 35 H -3.0914 3.3655 1.2444 H 1 UNK 0.1712 36 H1 -2.8818 3.9686 -2.6302 H 1 UNK 0.1438 37 H2 -3.4579 3.9906 -1.0254 H 1 UNK 0.1438 38 H3 5.1333 2.3492 -1.8625 H 1 UNK 0.0240 39 H4 3.5312 1.9390 -1.2987 H 1 UNK 0.0240 40 H5 4.3829 0.8563 -2.3736 H 1 UNK 0.0240 41 H6 5.8910 2.6266 0.5004 H 1 UNK 0.0240 42 H7 5.6700 1.3310 1.6518 H 1 UNK 0.0240 43 H8 4.2864 2.2178 1.0582 H 1 UNK 0.0240 44 H9 7.1163 1.0600 -1.0470 H 1 UNK 0.0240 45 H10 6.3542 -0.4260 -1.5610 H 1 UNK 0.0240 46 H11 6.9029 -0.2507 0.0887 H 1 UNK 0.0240 47 H12 -6.6793 -1.0696 -0.9242 H 1 UNK 0.0240 48 H13 -6.0495 -2.2122 0.2380 H 1 UNK 0.0240 49 H14 -5.5390 -2.2926 -1.4311 H 1 UNK 0.0240 50 H15 -5.9348 0.8140 0.5341 H 1 UNK 0.0240 51 H16 -4.2684 0.9198 1.0491 H 1 UNK 0.0240 52 H17 -5.3037 -0.3326 1.6917 H 1 UNK 0.0240 53 H18 -5.1788 0.7300 -1.8508 H 1 UNK 0.0240 54 H19 -4.0224 -0.4763 -2.3611 H 1 UNK 0.0240 55 H20 -3.5169 0.8338 -1.3214 H 1 UNK 0.0240 56 H21 0.5734 1.5148 3.5663 H 1 UNK 0.1056 57 H22 1.5589 1.2078 2.1288 H 1 UNK 0.1056 58 H23 1.0454 -0.8554 3.3391 H 1 UNK 0.0623 59 H24 -0.6601 -0.5541 3.0960 H 1 UNK 0.0623 60 H25 1.5154 -2.6204 2.0049 H 1 UNK 0.0687 61 H26 -0.1820 -2.8890 2.0368 H 1 UNK 0.0687 62 H27 3.3187 -2.6509 0.3368 H 1 UNK 0.1022 63 H28 3.4527 -3.1312 -1.3563 H 1 UNK 0.1022 64 H29 -1.9121 -3.9963 -1.3082 H 1 UNK 0.1022 65 H30 -1.9156 -3.4487 0.3693 H 1 UNK 0.1022 66 H31 -1.8687 2.3374 3.1599 H 1 UNK 0.1599 67 H32 1.1003 1.7328 -2.4065 H 1 UNK 0.1050 @BOND 1 1 5 1 2 1 6 1 3 1 9 2 4 1 27 1 5 2 26 1 6 2 27 1 7 3 23 1 8 3 29 1 9 4 24 1 10 4 30 1 11 5 29 1 12 6 30 1 13 7 23 2 14 8 24 2 15 10 25 1 16 10 28 ar 17 10 32 ar 18 11 31 ar 19 11 32 ar 20 12 28 ar 21 12 34 ar 22 13 33 ar 23 13 34 ar 24 14 33 1 25 15 17 1 26 15 18 1 27 15 19 1 28 15 23 1 29 16 20 1 30 16 21 1 31 16 22 1 32 16 24 1 33 25 26 1 34 28 31 ar 35 31 33 ar 36 11 35 1 37 14 36 1 38 14 37 1 39 17 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 21 52 1 54 22 53 1 55 22 54 1 56 22 55 1 57 25 56 1 58 25 57 1 59 26 58 1 60 26 59 1 61 27 60 1 62 27 61 1 63 29 62 1 64 29 63 1 65 30 64 1 66 30 65 1 67 32 66 1 68 34 67 1 @MOLECULE FDBD00583 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.9113 -0.9043 0.2485 N.4 1 UNK 0.2335 2 N1 0.0583 2.1755 -1.4507 N.ar 1 UNK -0.2547 3 C -1.2017 -0.3268 -0.5625 C.2 1 UNK -0.0498 4 C1 -2.2832 0.7085 -0.7085 C.3 1 UNK 0.0098 5 C2 -1.7081 -1.7432 -0.5321 C.3 1 UNK 0.0098 6 C3 -3.3934 0.4725 0.3218 C.3 1 UNK -0.0284 7 C4 -2.8400 -1.8853 0.4917 C.3 1 UNK -0.0284 8 C5 0.0953 -0.0139 -0.4378 C.2 1 UNK 0.0076 9 C6 1.1080 -1.0958 -0.2975 C.ar 1 UNK -0.0127 10 C7 0.4043 1.4284 -0.3715 C.ar 1 UNK 0.0747 11 C8 2.1823 -1.0405 0.6189 C.ar 1 UNK -0.0393 12 C9 2.4817 0.0937 1.5828 C.3 1 UNK -0.0231 13 C10 1.3691 1.0813 1.9317 C.3 1 UNK -0.0216 14 C11 1.0145 1.9576 0.7647 C.ar 1 UNK -0.0211 15 C12 -5.0023 -1.0913 1.2047 C.3 1 UNK -0.0431 16 C13 1.0205 -2.2071 -1.1664 C.ar 1 UNK -0.0537 17 C14 3.1135 -2.1040 0.6364 C.ar 1 UNK -0.0580 18 C15 1.2797 3.3295 0.7767 C.ar 1 UNK -0.0551 19 C16 1.9465 -3.2490 -1.1214 C.ar 1 UNK -0.0612 20 C17 2.9944 -3.1987 -0.2163 C.ar 1 UNK -0.0615 21 C18 0.9377 4.1162 -0.3171 C.ar 1 UNK -0.0433 22 C19 0.3342 3.4967 -1.3962 C.ar 1 UNK 0.0283 23 H -4.2725 -1.0570 -0.6931 H 1 UNK 0.2031 24 H1 -2.6977 0.6485 -1.6931 H 1 UNK 0.0362 25 H2 -1.8596 1.6775 -0.5456 H 1 UNK 0.0362 26 H3 -0.9059 -2.3985 -0.2638 H 1 UNK 0.0362 27 H4 -2.0833 -1.9981 -1.5012 H 1 UNK 0.0362 28 H5 -3.0008 0.6450 1.3021 H 1 UNK 0.0817 29 H6 -4.1974 1.1462 0.1105 H 1 UNK 0.0817 30 H7 -3.2492 -2.8716 0.4235 H 1 UNK 0.0817 31 H8 -2.4363 -1.7081 1.4666 H 1 UNK 0.0817 32 H9 3.2839 0.6615 1.1597 H 1 UNK 0.0317 33 H10 2.6845 -0.4027 2.5088 H 1 UNK 0.0317 34 H11 1.6960 1.6991 2.7419 H 1 UNK 0.0317 35 H12 0.4992 0.5201 2.2024 H 1 UNK 0.0317 36 H13 -4.6369 -0.9338 2.1980 H 1 UNK 0.0777 37 H14 -5.3849 -2.0869 1.1191 H 1 UNK 0.0777 38 H15 -5.7831 -0.3900 0.9965 H 1 UNK 0.0777 39 H16 0.2508 -2.2487 -1.8525 H 1 UNK 0.0624 40 H17 3.9035 -2.0682 1.2995 H 1 UNK 0.0620 41 H18 1.7305 3.7596 1.5994 H 1 UNK 0.0621 42 H19 1.8516 -4.0543 -1.7598 H 1 UNK 0.0618 43 H20 3.6819 -3.9672 -0.1743 H 1 UNK 0.0618 44 H21 1.1281 5.1305 -0.3237 H 1 UNK 0.0633 45 H22 0.0792 4.0791 -2.2091 H 1 UNK 0.0830 @BOND 1 1 6 1 2 1 7 1 3 1 15 1 4 2 10 ar 5 2 22 ar 6 3 4 1 7 3 5 1 8 3 8 2 9 4 6 1 10 5 7 1 11 8 9 1 12 8 10 1 13 9 11 ar 14 9 16 ar 15 10 14 ar 16 11 12 1 17 11 17 ar 18 12 13 1 19 13 14 1 20 14 18 ar 21 16 19 ar 22 17 20 ar 23 18 21 ar 24 19 20 ar 25 21 22 ar 26 1 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 22 45 1 @MOLECULE FDBD00584 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0052 -1.6491 1.4640 Cl 1 UNK -0.0752 2 Cl1 -0.0490 -1.7066 -1.4375 Cl 1 UNK -0.0752 3 P -1.5983 0.2305 -0.0011 P.3 1 UNK 0.3752 4 P1 1.5986 0.2168 -0.0136 P.3 1 UNK 0.3752 5 O -1.4920 1.2378 -1.2619 O.3 1 UNK -0.3216 6 O1 -1.4800 1.2285 1.2661 O.3 1 UNK -0.3216 7 O2 1.5342 1.2438 -1.2612 O.3 1 UNK -0.3216 8 O3 1.5240 1.1907 1.2755 O.3 1 UNK -0.3216 9 O4 -2.8072 -0.6578 0.0008 O.2 1 UNK -0.2550 10 O5 2.7777 -0.7116 -0.0210 O.2 1 UNK -0.2550 11 C -0.0030 -0.6230 -0.0100 C.3 1 UNK 0.3172 12 H -2.3141 1.7468 -1.3393 H 1 UNK 0.2198 13 H1 -2.3009 1.7377 1.3544 H 1 UNK 0.2198 14 H2 2.3702 1.7320 -1.3216 H 1 UNK 0.2198 15 H3 2.3531 1.6881 1.3534 H 1 UNK 0.2198 @BOND 1 1 11 1 2 2 11 1 3 3 5 1 4 3 6 1 5 3 9 2 6 3 11 1 7 4 7 1 8 4 8 1 9 4 10 2 10 4 11 1 11 5 12 1 12 6 13 1 13 7 14 1 14 8 15 1 @MOLECULE FDBD00585 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2193 -0.1098 -0.1047 O.3 1 UNK -0.4558 2 O1 0.5638 -2.1379 -0.8613 O.2 1 UNK -0.2450 3 N -3.8926 0.1941 -0.0787 N.4 1 UNK 0.2372 4 N1 5.8920 1.1504 0.4932 N.pl3 1 UNK -0.3580 5 C -2.4971 0.5861 0.1162 C.3 1 UNK 0.0032 6 C1 -4.7871 1.2948 0.2776 C.3 1 UNK -0.0347 7 C2 -4.2049 -0.9951 0.7131 C.3 1 UNK -0.0347 8 C3 -1.5611 -0.5395 -0.2940 C.3 1 UNK 0.1323 9 C4 -4.4769 2.5398 -0.5361 C.3 1 UNK -0.0245 10 C5 -5.6339 -1.4530 0.4759 C.3 1 UNK -0.0245 11 C6 0.7488 -1.0108 -0.4289 C.2 1 UNK 0.3394 12 C7 2.0990 -0.4432 -0.1854 C.ar 1 UNK 0.0591 13 C8 3.1286 -1.2953 0.1579 C.ar 1 UNK -0.0460 14 C9 2.2828 0.9187 -0.3113 C.ar 1 UNK -0.0460 15 C10 4.6089 0.6112 0.2646 C.ar 1 UNK 0.0246 16 C11 4.3975 -0.7621 0.3856 C.ar 1 UNK -0.0403 17 C12 3.5516 1.4516 -0.0838 C.ar 1 UNK -0.0403 18 H -4.0310 -0.0286 -1.0644 H 1 UNK 0.2034 19 H1 6.6385 0.5575 0.7391 H 1 UNK 0.1423 20 H2 6.0412 2.1197 0.4068 H 1 UNK 0.1423 21 H3 -2.3379 0.8167 1.1488 H 1 UNK 0.0848 22 H4 -2.2921 1.4429 -0.4911 H 1 UNK 0.0848 23 H5 -4.6683 1.5186 1.3172 H 1 UNK 0.0812 24 H6 -5.7929 0.9953 0.0689 H 1 UNK 0.0812 25 H7 -4.0793 -0.7664 1.7508 H 1 UNK 0.0812 26 H8 -3.5432 -1.7824 0.4177 H 1 UNK 0.0812 27 H9 -1.7509 -1.4030 0.3087 H 1 UNK 0.0752 28 H10 -1.7216 -0.7902 -1.3218 H 1 UNK 0.0752 29 H11 -3.4731 2.8536 -0.3392 H 1 UNK 0.0281 30 H12 -5.1549 3.3217 -0.2642 H 1 UNK 0.0281 31 H13 -4.5843 2.3209 -1.5779 H 1 UNK 0.0281 32 H14 -6.3102 -0.6764 0.7665 H 1 UNK 0.0281 33 H15 -5.8282 -2.3307 1.0562 H 1 UNK 0.0281 34 H16 -5.7698 -1.6744 -0.5621 H 1 UNK 0.0281 35 H17 2.9627 -2.3102 0.2448 H 1 UNK 0.0626 36 H18 1.4946 1.5327 -0.5695 H 1 UNK 0.0626 37 H19 5.1798 -1.3838 0.6436 H 1 UNK 0.0636 38 H20 3.7081 2.4677 -0.1733 H 1 UNK 0.0636 @BOND 1 1 8 1 2 1 11 1 3 2 11 2 4 3 5 1 5 3 6 1 6 3 7 1 7 4 15 1 8 5 8 1 9 6 9 1 10 7 10 1 11 11 12 1 12 12 13 ar 13 12 14 ar 14 13 16 ar 15 14 17 ar 16 15 16 ar 17 15 17 ar 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 13 35 1 36 14 36 1 37 16 37 1 38 17 38 1 @MOLECULE FDBD00586 60 61 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0405 -1.2700 1.4986 O.2 1 UNK -0.2694 2 O1 3.2835 -4.3943 1.6874 O.co2 1 UNK -0.5479 3 O2 4.4434 -2.4665 1.3209 O.co2 1 UNK -0.5479 4 O3 -1.1130 0.7266 -2.9098 O.co2 1 UNK -0.5442 5 O4 -0.7351 2.5733 -1.6506 O.co2 1 UNK -0.5442 6 N 2.4299 -1.6271 -0.3177 N.am 1 UNK -0.2887 7 N1 0.0425 0.9262 0.4172 N.4 1 UNK 0.2421 8 N2 3.9606 6.2530 1.1692 N.4 1 UNK 0.2185 9 C 2.5960 -3.0612 -0.1209 C.3 1 UNK 0.0656 10 C1 3.1847 -3.5665 -1.4331 C.3 1 UNK -0.0276 11 C2 3.1085 -1.1798 -1.5314 C.3 1 UNK 0.0156 12 C3 3.9630 -2.3632 -1.9596 C.3 1 UNK -0.0351 13 C4 1.4040 0.5689 0.0305 C.3 1 UNK 0.0557 14 C5 1.5969 -0.8576 0.4795 C.2 1 UNK 0.2643 15 C6 2.4227 1.5070 0.6859 C.3 1 UNK -0.0008 16 C7 -0.9208 0.4118 -0.5451 C.3 1 UNK 0.0187 17 C8 2.2266 2.9644 0.2493 C.3 1 UNK -0.0427 18 C9 3.5479 -3.2429 1.0228 C.2 1 UNK 0.0622 19 C10 -2.3073 0.3497 0.1108 C.3 1 UNK -0.0003 20 C11 3.2146 3.9341 0.9067 C.3 1 UNK -0.0124 21 C12 -3.4178 -0.2003 -0.7981 C.3 1 UNK -0.0222 22 C13 -0.9166 1.3644 -1.7277 C.2 1 UNK 0.0894 23 C14 2.9995 5.3892 0.4916 C.3 1 UNK -0.0354 24 C15 -4.7644 -0.3334 -0.1304 C.ar 1 UNK -0.0471 25 C16 -5.1070 -1.5200 0.5180 C.ar 1 UNK -0.0586 26 C17 -5.6665 0.7301 -0.1610 C.ar 1 UNK -0.0586 27 C18 -6.3517 -1.6431 1.1355 C.ar 1 UNK -0.0615 28 C19 -6.9111 0.6069 0.4566 C.ar 1 UNK -0.0615 29 C20 -7.2537 -0.5798 1.1049 C.ar 1 UNK -0.0617 30 H -0.0372 1.9422 0.4595 H 1 UNK 0.2028 31 H1 -0.1563 0.5158 1.3296 H 1 UNK 0.2028 32 H2 3.8077 7.2205 0.8848 H 1 UNK 0.1994 33 H3 4.9079 5.9704 0.9179 H 1 UNK 0.1994 34 H4 3.8381 6.1719 2.1786 H 1 UNK 0.1994 35 H5 1.6947 -3.5893 0.1105 H 1 UNK 0.0562 36 H6 2.4110 -3.8502 -2.1156 H 1 UNK 0.0287 37 H7 3.7951 -4.4365 -1.3090 H 1 UNK 0.0287 38 H8 3.7215 -0.3268 -1.3276 H 1 UNK 0.0465 39 H9 2.4182 -0.8842 -2.2936 H 1 UNK 0.0465 40 H10 4.0563 -2.4032 -3.0248 H 1 UNK 0.0281 41 H11 4.9638 -2.3148 -1.5843 H 1 UNK 0.0281 42 H12 1.5530 0.6637 -1.0248 H 1 UNK 0.0949 43 H13 3.4080 1.1936 0.4104 H 1 UNK 0.0325 44 H14 2.2828 1.4580 1.7456 H 1 UNK 0.0325 45 H15 -0.6701 -0.5762 -0.8705 H 1 UNK 0.0915 46 H16 1.2329 3.2653 0.5079 H 1 UNK 0.0269 47 H17 2.3991 3.0043 -0.8059 H 1 UNK 0.0269 48 H18 -2.5802 1.3401 0.4101 H 1 UNK 0.0327 49 H19 -2.2244 -0.3282 0.9345 H 1 UNK 0.0327 50 H20 4.2076 3.6456 0.6318 H 1 UNK 0.0317 51 H21 3.0572 3.8792 1.9636 H 1 UNK 0.0317 52 H22 -3.1187 -1.1680 -1.1430 H 1 UNK 0.0315 53 H23 -3.5401 0.5073 -1.5914 H 1 UNK 0.0315 54 H24 3.1292 5.4778 -0.5668 H 1 UNK 0.0813 55 H25 2.0087 5.6875 0.7641 H 1 UNK 0.0813 56 H26 -4.4396 -2.3068 0.5409 H 1 UNK 0.0620 57 H27 -5.4131 1.6081 -0.6406 H 1 UNK 0.0620 58 H28 -6.6052 -2.5211 1.6150 H 1 UNK 0.0618 59 H29 -7.5785 1.3937 0.4339 H 1 UNK 0.0618 60 H30 -8.1745 -0.6709 1.5618 H 1 UNK 0.0618 @BOND 1 1 14 2 2 2 18 ar 3 3 18 ar 4 4 22 ar 5 5 22 ar 6 6 9 1 7 6 11 1 8 6 14 am 9 7 13 1 10 7 16 1 11 8 23 1 12 9 10 1 13 9 18 1 14 10 12 1 15 11 12 1 16 13 14 1 17 13 15 1 18 15 17 1 19 16 19 1 20 16 22 1 21 17 20 1 22 19 21 1 23 20 23 1 24 21 24 1 25 24 25 ar 26 24 26 ar 27 25 27 ar 28 26 28 ar 29 27 29 ar 30 28 29 ar 31 7 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 10 37 1 39 11 38 1 40 11 39 1 41 12 40 1 42 12 41 1 43 13 42 1 44 15 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 17 47 1 49 19 48 1 50 19 49 1 51 20 50 1 52 20 51 1 53 21 52 1 54 21 53 1 55 23 54 1 56 23 55 1 57 25 56 1 58 26 57 1 59 27 58 1 60 28 59 1 61 29 60 1 @MOLECULE FDBD00587 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6234 0.8272 -1.8756 O.3 1 UNK -0.3815 2 O1 0.8263 -2.4357 -0.1433 O.3 1 UNK -0.4947 3 O2 -3.0675 1.4559 0.1541 O.3 1 UNK -0.4951 4 N 3.5491 1.6775 0.0522 N.4 1 UNK 0.2226 5 C 1.6141 0.2791 -0.5546 C.3 1 UNK 0.1256 6 C1 2.1847 1.3070 0.4484 C.3 1 UNK 0.0036 7 C2 0.1863 -0.1291 -0.2611 C.ar 1 UNK 0.0313 8 C3 2.2389 0.7650 1.8781 C.3 1 UNK -0.0190 9 C4 -0.1265 -1.4644 -0.0719 C.ar 1 UNK 0.1261 10 C5 -0.7824 0.8579 -0.1894 C.ar 1 UNK -0.0106 11 C6 -2.1032 0.4984 0.0796 C.ar 1 UNK 0.1207 12 C7 -1.4472 -1.8237 0.1972 C.ar 1 UNK -0.0161 13 C8 -2.4355 -0.8423 0.2727 C.ar 1 UNK -0.0165 14 C9 0.3984 -3.7797 0.0671 C.3 1 UNK 0.0788 15 C10 -2.6586 2.8071 -0.0537 C.3 1 UNK 0.0788 16 H 2.5246 1.1031 -2.1049 H 1 UNK 0.2105 17 H1 3.5393 2.0427 -0.9001 H 1 UNK 0.1998 18 H2 4.1507 0.8549 0.0947 H 1 UNK 0.1998 19 H3 3.9052 2.3923 0.6868 H 1 UNK 0.1998 20 H4 2.2421 -0.5826 -0.4653 H 1 UNK 0.0702 21 H5 1.5287 2.1521 0.4312 H 1 UNK 0.0876 22 H6 2.8917 -0.0821 1.9139 H 1 UNK 0.0285 23 H7 1.2569 0.4718 2.1859 H 1 UNK 0.0285 24 H8 2.6060 1.5262 2.5344 H 1 UNK 0.0285 25 H9 -0.5301 1.8482 -0.3333 H 1 UNK 0.0659 26 H10 -1.6931 -2.8157 0.3404 H 1 UNK 0.0655 27 H11 -3.4126 -1.1082 0.4715 H 1 UNK 0.0655 28 H12 1.2377 -4.4383 -0.0155 H 1 UNK 0.0660 29 H13 -0.3333 -4.0404 -0.6688 H 1 UNK 0.0660 30 H14 -0.0302 -3.8689 1.0435 H 1 UNK 0.0660 31 H15 -3.5070 3.4536 0.0315 H 1 UNK 0.0660 32 H16 -2.2325 2.9046 -1.0303 H 1 UNK 0.0660 33 H17 -1.9297 3.0763 0.6819 H 1 UNK 0.0660 @BOND 1 1 5 1 2 2 9 1 3 2 14 1 4 3 11 1 5 3 15 1 6 4 6 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 9 ar 11 7 10 ar 12 9 12 ar 13 10 11 ar 14 11 13 ar 15 12 13 ar 16 1 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 10 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 @MOLECULE FDBD00588 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5378 0.3937 -0.6366 N.ar 1 UNK -0.1801 2 N1 1.0502 2.5257 -0.2473 N.ar 1 UNK -0.3004 3 N2 -2.3434 1.1683 0.3611 N.ar 1 UNK -0.2299 4 N3 -1.6924 3.4619 0.5078 N.pl3 1 UNK -0.3413 5 C 2.3741 -0.7337 -0.9766 C.3 1 UNK 0.1548 6 C1 3.0496 -1.3962 0.2372 C.3 1 UNK 0.0131 7 C2 0.2009 0.4112 -0.3253 C.ar 1 UNK 0.2451 8 C3 -0.7831 -0.5883 -0.2272 C.ar 1 UNK 0.0738 9 C4 -0.0754 1.7527 -0.0875 C.ar 1 UNK 0.1562 10 C5 1.9993 1.6790 -0.5767 C.ar 1 UNK 0.2464 11 C6 2.0296 -1.8752 1.2726 C.3 1 UNK -0.0569 12 C7 4.0233 -0.4113 0.8874 C.3 1 UNK -0.0569 13 C8 -2.0681 -0.1318 0.1292 C.ar 1 UNK 0.0795 14 C9 -1.3740 2.1142 0.2596 C.ar 1 UNK 0.1471 15 C10 -0.5091 -1.9493 -0.4665 C.ar 1 UNK -0.0462 16 C11 -3.0683 -1.0930 0.2363 C.ar 1 UNK -0.0355 17 C12 -1.5367 -2.8778 -0.3493 C.ar 1 UNK -0.0609 18 C13 -2.8143 -2.4502 0.0020 C.ar 1 UNK -0.0597 19 H 1.1281 3.5011 -0.1386 H 1 UNK 0.1712 20 H1 -2.6121 3.7133 0.7530 H 1 UNK 0.1438 21 H2 -0.9955 4.1536 0.4363 H 1 UNK 0.1438 22 H3 3.1383 -0.3969 -1.6455 H 1 UNK 0.1034 23 H4 1.7374 -1.4711 -1.4191 H 1 UNK 0.1034 24 H5 3.5794 -2.2560 -0.1162 H 1 UNK 0.0357 25 H6 2.9762 1.9516 -0.7674 H 1 UNK 0.1599 26 H7 1.4809 -1.0365 1.6472 H 1 UNK 0.0234 27 H8 2.5404 -2.3568 2.0801 H 1 UNK 0.0234 28 H9 1.3544 -2.5673 0.8144 H 1 UNK 0.0234 29 H10 3.4845 0.4444 1.2373 H 1 UNK 0.0234 30 H11 4.7530 -0.1036 0.1678 H 1 UNK 0.0234 31 H12 4.5133 -0.8859 1.7118 H 1 UNK 0.0234 32 H13 0.4426 -2.2530 -0.7255 H 1 UNK 0.0626 33 H14 -4.0227 -0.7980 0.4953 H 1 UNK 0.0639 34 H15 -1.3537 -3.8787 -0.5217 H 1 UNK 0.0618 35 H16 -3.5789 -3.1377 0.0903 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 7 ar 3 1 10 ar 4 2 9 ar 5 2 10 ar 6 3 13 ar 7 3 14 ar 8 4 14 1 9 5 6 1 10 6 11 1 11 6 12 1 12 7 8 ar 13 7 9 ar 14 8 13 ar 15 8 15 ar 16 9 14 ar 17 13 16 ar 18 15 17 ar 19 16 18 ar 20 17 18 ar 21 2 19 1 22 4 20 1 23 4 21 1 24 5 22 1 25 5 23 1 26 6 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 18 35 1 @MOLECULE FDBD00589 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.2643 0.2437 0.9008 O.3 1 UNK -0.4589 2 C 0.6364 -0.7410 0.8086 C.2 1 UNK 0.3409 3 C1 1.8591 -0.5462 1.6575 C.3 1 UNK 0.1767 4 O1 0.5076 -1.7289 0.1009 O.2 1 UNK -0.2475 5 O2 2.0694 -1.6915 2.4880 O.3 1 UNK -0.3762 6 C2 3.0746 -0.2969 0.7699 C.ar 1 UNK -0.0084 7 C3 3.6497 -1.3480 0.0504 C.ar 1 UNK -0.0556 8 C4 3.6131 0.9891 0.6790 C.ar 1 UNK -0.0556 9 C5 4.7252 1.2245 -0.1340 C.ar 1 UNK -0.0614 10 C6 5.2996 0.1738 -0.8540 C.ar 1 UNK -0.0617 11 C7 4.7620 -1.1127 -0.7616 C.ar 1 UNK -0.0614 12 C8 -3.7046 -1.1890 0.0949 C.3 1 UNK -0.0157 13 C9 -2.2458 -1.1902 0.6086 C.3 1 UNK 0.0278 14 C10 -3.7208 1.0608 -0.4230 C.3 1 UNK -0.0157 15 C11 -2.2597 1.3117 0.0166 C.3 1 UNK 0.0278 16 C12 -1.4245 0.0137 0.0872 C.3 1 UNK 0.1134 17 N -3.8770 -0.2686 -1.0455 N.4 1 UNK 0.2435 18 Br -4.1011 2.5436 -3.3588 Br 1 UNK -0.1126 19 C13 -4.5579 0.9581 0.8677 C.3 1 UNK -0.0044 20 C14 -4.5564 -0.5444 1.2067 C.3 1 UNK -0.0044 21 C15 -2.9563 -0.5243 -2.1669 C.3 1 UNK -0.0410 22 C16 -5.2362 -0.4023 -1.5958 C.3 1 UNK -0.0410 23 H 1.7154 0.3067 2.2875 H 1 UNK 0.0762 24 H1 2.2016 -2.4747 1.9312 H 1 UNK 0.2110 25 H2 3.2527 -2.2981 0.1189 H 1 UNK 0.0621 26 H3 3.1898 1.7648 1.2120 H 1 UNK 0.0621 27 H4 5.1223 2.1746 -0.2026 H 1 UNK 0.0618 28 H5 6.1210 0.3479 -1.4541 H 1 UNK 0.0618 29 H6 5.1865 -1.8888 -1.2930 H 1 UNK 0.0618 30 H7 -3.9681 -2.1904 -0.1748 H 1 UNK 0.0853 31 H8 -1.7708 -2.0932 0.2863 H 1 UNK 0.0356 32 H9 -2.2803 -1.1183 1.6756 H 1 UNK 0.0356 33 H10 -4.0071 1.8389 -1.0994 H 1 UNK 0.0853 34 H11 -2.2674 1.7664 0.9851 H 1 UNK 0.0356 35 H12 -1.8072 1.9465 -0.7163 H 1 UNK 0.0356 36 H13 -1.1201 -0.2438 -0.9057 H 1 UNK 0.0738 37 H14 -2.5911 2.5436 -3.3588 H 1 UNK 0.1126 38 H15 -5.5554 1.3076 0.7009 H 1 UNK 0.0322 39 H16 -4.1594 1.5556 1.6609 H 1 UNK 0.0322 40 H17 -4.1169 -0.7152 2.1672 H 1 UNK 0.0322 41 H18 -5.5444 -0.9528 1.2514 H 1 UNK 0.0322 42 H19 -1.9459 -0.4405 -1.8250 H 1 UNK 0.0778 43 H20 -3.1310 0.1920 -2.9423 H 1 UNK 0.0778 44 H21 -3.1233 -1.5101 -2.5478 H 1 UNK 0.0778 45 H22 -5.9534 -0.2261 -0.8215 H 1 UNK 0.0778 46 H23 -5.3676 -1.3901 -1.9856 H 1 UNK 0.0778 47 H24 -5.3753 0.3121 -2.3801 H 1 UNK 0.0778 @BOND 1 1 2 1 2 2 4 2 3 2 3 1 4 3 5 1 5 3 6 1 6 6 8 ar 7 6 7 ar 8 7 11 ar 9 8 9 ar 10 9 10 ar 11 11 10 ar 12 17 12 1 13 12 20 1 14 12 13 1 15 14 17 1 16 14 19 1 17 15 14 1 18 16 15 1 19 16 1 1 20 16 13 1 21 17 21 1 22 17 22 1 23 20 19 1 24 3 23 1 25 5 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 22 47 1 @MOLECULE FDBD00590 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.3943 -0.0093 -0.7681 N.pl3 1 UNK -0.2992 2 N1 2.9300 2.2073 0.9022 N.4 1 UNK 0.2311 3 C 1.6679 1.3621 -1.0680 C.3 1 UNK 0.0124 4 C1 0.2934 0.9626 -1.6334 C.3 1 UNK 0.0247 5 C2 0.2750 -1.2326 -0.4884 C.ar 1 UNK 0.0372 6 C3 -1.7255 0.3566 -0.4404 C.ar 1 UNK 0.0372 7 C4 1.6026 1.9459 0.3563 C.3 1 UNK -0.0283 8 C5 -1.0522 -1.7935 1.6886 C.3 1 UNK -0.0219 9 C6 -1.3578 -0.3291 1.9571 C.3 1 UNK -0.0219 10 C7 -0.0327 -2.0774 0.6058 C.ar 1 UNK -0.0257 11 C8 -2.2289 0.2188 0.8638 C.ar 1 UNK -0.0257 12 C9 2.3881 2.3429 -2.0003 C.3 1 UNK -0.0561 13 C10 1.2904 -1.6877 -1.3720 C.ar 1 UNK -0.0401 14 C11 -2.5895 0.8852 -1.4243 C.ar 1 UNK -0.0401 15 C12 0.6416 -3.3160 0.7479 C.ar 1 UNK -0.0568 16 C13 -3.5492 0.6022 1.1601 C.ar 1 UNK -0.0568 17 C14 1.9582 -2.9031 -1.2024 C.ar 1 UNK -0.0600 18 C15 -3.8998 1.2617 -1.1236 C.ar 1 UNK -0.0600 19 C16 1.6290 -3.7234 -0.1408 C.ar 1 UNK -0.0614 20 C17 -4.3798 1.1209 0.1710 C.ar 1 UNK -0.0614 21 C18 3.7036 0.9679 0.9897 C.3 1 UNK -0.0433 22 C19 2.8298 2.8381 2.2192 C.3 1 UNK -0.0433 23 H 3.4139 2.8474 0.2725 H 1 UNK 0.2028 24 H1 2.2265 0.4515 -1.0067 H 1 UNK 0.0365 25 H2 -0.3136 1.8396 -1.7192 H 1 UNK 0.0472 26 H3 0.4477 0.5055 -2.5884 H 1 UNK 0.0472 27 H4 1.0538 2.8640 0.3283 H 1 UNK 0.0817 28 H5 1.1224 1.2265 0.9862 H 1 UNK 0.0817 29 H6 -1.9675 -2.2717 1.4083 H 1 UNK 0.0317 30 H7 -0.6191 -2.1656 2.5935 H 1 UNK 0.0317 31 H8 -0.4424 0.2239 1.9924 H 1 UNK 0.0317 32 H9 -1.8691 -0.2413 2.8929 H 1 UNK 0.0317 33 H10 1.8290 3.2532 -2.0611 H 1 UNK 0.0235 34 H11 2.4733 1.9109 -2.9755 H 1 UNK 0.0235 35 H12 3.3648 2.5493 -1.6151 H 1 UNK 0.0235 36 H13 1.5463 -1.0933 -2.1758 H 1 UNK 0.0636 37 H14 -2.2435 0.9960 -2.3902 H 1 UNK 0.0636 38 H15 0.3915 -3.9342 1.5355 H 1 UNK 0.0621 39 H16 -3.9065 0.4977 2.1226 H 1 UNK 0.0621 40 H17 2.6945 -3.1869 -1.8675 H 1 UNK 0.0618 41 H18 -4.5103 1.6440 -1.8626 H 1 UNK 0.0618 42 H19 2.1101 -4.6269 -0.0095 H 1 UNK 0.0618 43 H20 -5.3471 1.3992 0.3990 H 1 UNK 0.0618 44 H21 3.2088 0.2843 1.6476 H 1 UNK 0.0777 45 H22 4.6809 1.1834 1.3684 H 1 UNK 0.0777 46 H23 3.7866 0.5299 0.0170 H 1 UNK 0.0777 47 H24 2.3238 2.1786 2.8930 H 1 UNK 0.0777 48 H25 2.2808 3.7527 2.1358 H 1 UNK 0.0777 49 H26 3.8115 3.0441 2.5916 H 1 UNK 0.0777 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 2 7 1 5 2 21 1 6 2 22 1 7 3 4 1 8 3 7 1 9 3 12 1 10 5 10 ar 11 5 13 ar 12 6 11 ar 13 6 14 ar 14 8 9 1 15 8 10 1 16 9 11 1 17 10 15 ar 18 11 16 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 20 ar 23 17 19 ar 24 18 20 ar 25 2 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 12 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 22 49 1 @MOLECULE FDBD00591 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0424 -1.3569 0.4110 O.2 1 UNK -0.3440 2 O1 2.4896 -0.1938 -0.1771 O.2 1 UNK -0.3504 3 O2 -1.5272 0.9543 0.2726 O.2 1 UNK -0.3504 4 O3 -1.1430 -2.6329 -0.9457 O.2 1 UNK -0.3696 5 O4 -1.5454 -2.7561 1.2440 O.2 1 UNK -0.0935 6 O5 3.3033 1.8382 0.1442 O.2 1 UNK -0.3696 7 O6 -3.2965 1.5003 -0.9379 O.2 1 UNK -0.3696 8 O7 4.6890 0.1002 0.3197 O.2 1 UNK -0.0935 9 O8 -3.1490 2.2897 1.1422 O.2 1 UNK -0.0935 10 N -0.9724 -2.3340 0.2369 N.4 1 UNK 0.1713 11 N1 3.5993 0.6429 0.1229 N.4 1 UNK 0.1710 12 N2 -2.7640 1.6465 0.1631 N.4 1 UNK 0.1710 13 C 0.1644 -0.4658 -0.7000 C.3 1 UNK 0.2051 14 C1 1.2787 0.5245 -0.3881 C.3 1 UNK 0.1648 15 C2 -1.1692 0.2429 -0.9077 C.3 1 UNK 0.1648 16 H -0.6261 -2.2238 -1.6116 H 1 UNK 0.3323 17 H1 2.4218 2.1057 -0.0272 H 1 UNK 0.3323 18 H2 -2.8808 0.9753 -1.5933 H 1 UNK 0.3323 19 H3 0.4078 -0.9895 -1.6008 H 1 UNK 0.0833 20 H4 1.3999 1.1990 -1.2098 H 1 UNK 0.0765 21 H5 1.0313 1.0831 0.4903 H 1 UNK 0.0765 22 H6 -1.0831 0.9296 -1.7238 H 1 UNK 0.0765 23 H7 -1.9246 -0.4831 -1.1250 H 1 UNK 0.0765 @BOND 1 1 10 1 2 1 13 1 3 2 11 1 4 2 14 1 5 3 12 1 6 3 15 1 7 4 10 1 8 5 10 2 9 6 11 1 10 7 12 1 11 8 11 2 12 9 12 2 13 13 14 1 14 13 15 1 15 4 16 1 16 6 17 1 17 7 18 1 18 13 19 1 19 14 20 1 20 14 21 1 21 15 22 1 22 15 23 1 @MOLECULE FDBD00592 92 97 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8334 -1.9129 -0.1466 O.3 1 UNK -0.4553 2 O1 6.4698 2.4488 -0.3191 O.3 1 UNK -0.3862 3 O2 7.1858 -2.8875 0.5345 O.3 1 UNK -0.3693 4 O3 -2.7445 -3.6368 -1.2326 O.2 1 UNK -0.2512 5 N -4.8834 0.6665 -0.2090 N.4 1 UNK 0.2509 6 N1 6.1024 -0.4006 -0.3276 N.4 1 UNK 0.2425 7 C -1.2818 0.6637 -0.7225 C.3 1 UNK -0.0238 8 C1 -1.6975 -0.6312 0.0059 C.3 1 UNK 0.0136 9 C2 -0.0199 1.2972 -0.1262 C.3 1 UNK -0.0341 10 C3 1.1531 0.2732 -0.2536 C.3 1 UNK -0.0321 11 C4 2.5182 0.8551 0.2747 C.3 1 UNK -0.0209 12 C5 -3.6483 0.4058 -1.0575 C.3 1 UNK 0.0199 13 C6 -2.9913 -0.9654 -0.7716 C.3 1 UNK 0.1508 14 C7 -2.5757 1.4741 -0.7708 C.3 1 UNK -0.0024 15 C8 -0.5671 -1.6566 -0.1751 C.3 1 UNK -0.0435 16 C9 2.7916 2.2076 -0.4472 C.3 1 UNK -0.0326 17 C10 0.7795 -1.1140 0.3390 C.3 1 UNK -0.0488 18 C11 0.3252 2.6181 -0.8245 C.3 1 UNK -0.0494 19 C12 1.6361 3.2085 -0.3172 C.3 1 UNK -0.0494 20 C13 3.6843 -0.1335 -0.0566 C.3 1 UNK -0.0013 21 C14 -1.9812 -0.4567 1.5188 C.3 1 UNK -0.0557 22 C15 4.1189 2.8605 -0.0210 C.3 1 UNK -0.0182 23 C16 4.9934 0.5297 -0.5284 C.3 1 UNK 0.0063 24 C17 2.4639 1.0493 1.8137 C.3 1 UNK -0.0589 25 C18 -5.9660 -0.3967 -0.4864 C.3 1 UNK -0.0292 26 C19 -5.5182 2.0202 -0.5882 C.3 1 UNK -0.0292 27 C20 5.2665 1.8600 0.1754 C.3 1 UNK 0.0980 28 C21 -4.4934 0.6525 1.2611 C.3 1 UNK -0.0111 29 C22 -7.0143 0.3276 -1.3076 C.3 1 UNK -0.0076 30 C23 -6.9984 1.7243 -0.7266 C.3 1 UNK -0.0076 31 C24 -5.6430 0.9425 2.1689 C.2 1 UNK -0.0465 32 C25 -3.6043 -3.2269 -0.4647 C.2 1 UNK 0.3044 33 C26 6.2696 -0.7132 1.0985 C.3 1 UNK -0.0075 34 C27 5.8912 -1.6374 -1.0927 C.3 1 UNK -0.0075 35 C28 7.4243 -1.6939 1.2815 C.3 1 UNK 0.0878 36 C29 7.0540 -2.5972 -0.8576 C.3 1 UNK 0.0878 37 C30 -4.5659 -4.1123 0.2685 C.3 1 UNK 0.0332 38 C31 -6.1004 0.0877 3.0903 C.2 1 UNK -0.0977 39 H 6.6289 3.2903 0.1363 H 1 UNK 0.2100 40 H1 6.9532 0.0500 -0.6646 H 1 UNK 0.2039 41 H2 -0.9277 0.5375 -1.7243 H 1 UNK 0.0312 42 H3 -0.1898 1.5281 0.9047 H 1 UNK 0.0306 43 H4 1.3159 0.1004 -1.2969 H 1 UNK 0.0309 44 H5 -3.9858 0.4293 -2.0726 H 1 UNK 0.0889 45 H6 -2.7714 -1.4828 -1.6820 H 1 UNK 0.0797 46 H7 -2.5425 2.2041 -1.5524 H 1 UNK 0.0324 47 H8 -2.7606 2.0243 0.1281 H 1 UNK 0.0324 48 H9 -0.4731 -1.8896 -1.2152 H 1 UNK 0.0272 49 H10 -0.8140 -2.5299 0.3918 H 1 UNK 0.0272 50 H11 2.8749 1.9468 -1.4816 H 1 UNK 0.0307 51 H12 0.7246 -1.0242 1.4038 H 1 UNK 0.0268 52 H13 1.5367 -1.8038 0.0296 H 1 UNK 0.0268 53 H14 -0.4621 3.3199 -0.6441 H 1 UNK 0.0268 54 H15 0.4356 2.4195 -1.8701 H 1 UNK 0.0268 55 H16 1.8677 4.0829 -0.8887 H 1 UNK 0.0268 56 H17 1.5167 3.4505 0.7182 H 1 UNK 0.0268 57 H18 3.3497 -0.7926 -0.8302 H 1 UNK 0.0326 58 H19 3.9186 -0.6338 0.8597 H 1 UNK 0.0326 59 H20 -2.7676 0.2561 1.6543 H 1 UNK 0.0236 60 H21 -1.0963 -0.1092 2.0099 H 1 UNK 0.0236 61 H22 -2.2756 -1.3965 1.9372 H 1 UNK 0.0236 62 H23 3.9596 3.3767 0.9026 H 1 UNK 0.0295 63 H24 4.4110 3.5183 -0.8128 H 1 UNK 0.0295 64 H25 4.8919 0.7567 -1.5691 H 1 UNK 0.0877 65 H26 1.6707 1.7238 2.0603 H 1 UNK 0.0235 66 H27 3.3942 1.4526 2.1554 H 1 UNK 0.0235 67 H28 2.2893 0.1054 2.2864 H 1 UNK 0.0235 68 H29 -6.3860 -0.7557 0.4299 H 1 UNK 0.0815 69 H30 -5.5728 -1.2521 -0.9950 H 1 UNK 0.0815 70 H31 -5.1170 2.3796 -1.5127 H 1 UNK 0.0815 71 H32 -5.3228 2.7781 0.1414 H 1 UNK 0.0815 72 H33 5.3597 1.6429 1.2190 H 1 UNK 0.0650 73 H34 -3.7369 1.3921 1.4209 H 1 UNK 0.0862 74 H35 -4.1422 -0.3317 1.4913 H 1 UNK 0.0862 75 H36 -7.9760 -0.1266 -1.1901 H 1 UNK 0.0319 76 H37 -6.8147 0.3064 -2.3586 H 1 UNK 0.0319 77 H38 -7.4695 2.4211 -1.3879 H 1 UNK 0.0319 78 H39 -7.5318 1.8022 0.1977 H 1 UNK 0.0319 79 H40 -6.1126 1.8571 2.0800 H 1 UNK 0.0619 80 H41 5.3686 -1.1515 1.4740 H 1 UNK 0.0837 81 H42 6.4833 0.1878 1.6347 H 1 UNK 0.0837 82 H43 5.8289 -1.4038 -2.1350 H 1 UNK 0.0837 83 H44 4.9815 -2.1000 -0.7713 H 1 UNK 0.0837 84 H45 8.3307 -1.2392 0.9400 H 1 UNK 0.0613 85 H46 7.5069 -1.9438 2.3186 H 1 UNK 0.0613 86 H47 6.8742 -3.5066 -1.3920 H 1 UNK 0.0613 87 H48 7.9572 -2.1399 -1.2040 H 1 UNK 0.0613 88 H49 -5.2129 -3.5122 0.8736 H 1 UNK 0.0342 89 H50 -4.0218 -4.7905 0.8921 H 1 UNK 0.0342 90 H51 -5.1495 -4.6663 -0.4368 H 1 UNK 0.0342 91 H52 -5.6532 -0.8353 3.2050 H 1 UNK 0.0534 92 H53 -6.9005 0.3511 3.6865 H 1 UNK 0.0534 @BOND 1 1 13 1 2 1 32 1 3 2 27 1 4 3 35 1 5 3 36 1 6 4 32 2 7 5 12 1 8 5 25 1 9 5 26 1 10 5 28 1 11 6 23 1 12 6 33 1 13 6 34 1 14 7 8 1 15 7 9 1 16 7 14 1 17 8 13 1 18 8 15 1 19 8 21 1 20 9 10 1 21 9 18 1 22 10 11 1 23 10 17 1 24 11 16 1 25 11 20 1 26 11 24 1 27 12 13 1 28 12 14 1 29 15 17 1 30 16 19 1 31 16 22 1 32 18 19 1 33 20 23 1 34 22 27 1 35 23 27 1 36 25 29 1 37 26 30 1 38 28 31 1 39 29 30 1 40 31 38 2 41 32 37 1 42 33 35 1 43 34 36 1 44 2 39 1 45 6 40 1 46 7 41 1 47 9 42 1 48 10 43 1 49 12 44 1 50 13 45 1 51 14 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 16 50 1 56 17 51 1 57 17 52 1 58 18 53 1 59 18 54 1 60 19 55 1 61 19 56 1 62 20 57 1 63 20 58 1 64 21 59 1 65 21 60 1 66 21 61 1 67 22 62 1 68 22 63 1 69 23 64 1 70 24 65 1 71 24 66 1 72 24 67 1 73 25 68 1 74 25 69 1 75 26 70 1 76 26 71 1 77 27 72 1 78 28 73 1 79 28 74 1 80 29 75 1 81 29 76 1 82 30 77 1 83 30 78 1 84 31 79 1 85 33 80 1 86 33 81 1 87 34 82 1 88 34 83 1 89 35 84 1 90 35 85 1 91 36 86 1 92 36 87 1 93 37 88 1 94 37 89 1 95 37 90 1 96 38 91 1 97 38 92 1 @MOLECULE FDBD00593 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 S 2.1660 8.7977 0.1054 S.3 1 UNK -0.0011 2 O 3.1492 10.0920 -0.2323 O.3 1 UNK -0.2580 3 O1 2.0082 7.9684 -1.0928 O.3 1 UNK -0.2682 4 O2 2.7413 8.0110 1.1794 O.2 1 UNK -0.3452 5 O3 0.8643 9.2838 0.5191 O.2 1 UNK -0.3452 6 N 2.6189 -0.7784 -0.0752 N.4 1 UNK 0.2395 7 C 1.5868 -0.0213 0.6589 C.3 1 UNK -0.0268 8 C1 3.6007 0.0668 -0.7817 C.3 1 UNK -0.0268 9 C2 1.2863 1.3367 -0.0073 C.3 1 UNK 0.0098 10 C3 3.8234 1.4128 -0.0627 C.3 1 UNK 0.0098 11 C4 2.5310 2.1843 -0.0161 C.2 1 UNK -0.0513 12 C5 1.9572 -1.6411 -1.0645 C.3 1 UNK -0.0415 13 C6 3.3344 -1.6316 0.8845 C.3 1 UNK -0.0415 14 C7 2.4912 3.5264 0.0155 C.2 1 UNK -0.0111 15 C8 3.7658 4.3474 0.0365 C.ar 1 UNK -0.0174 16 C9 1.1699 4.2700 0.0312 C.ar 1 UNK -0.0174 17 C10 3.7481 5.6653 -0.4300 C.ar 1 UNK -0.0540 18 C11 -0.0013 3.7006 -0.4788 C.ar 1 UNK -0.0540 19 C12 4.9718 3.8240 0.5135 C.ar 1 UNK -0.0540 20 C13 1.1071 5.5604 0.5658 C.ar 1 UNK -0.0540 21 C14 4.9040 6.4496 -0.4164 C.ar 1 UNK -0.0612 22 C15 -1.2078 4.4049 -0.4633 C.ar 1 UNK -0.0612 23 C16 6.1336 4.5998 0.5322 C.ar 1 UNK -0.0612 24 C17 -0.0944 6.2727 0.5877 C.ar 1 UNK -0.0612 25 C18 6.1005 5.9171 0.0688 C.ar 1 UNK -0.0617 26 C19 -1.2554 5.6955 0.0686 C.ar 1 UNK -0.0617 27 C20 4.4408 9.6373 -0.6464 C.3 1 UNK 0.0637 28 H 1.9297 0.1518 1.6576 H 1 UNK 0.0818 29 H1 0.6862 -0.5990 0.6547 H 1 UNK 0.0818 30 H2 3.2432 0.2585 -1.7718 H 1 UNK 0.0818 31 H3 4.5339 -0.4562 -0.8032 H 1 UNK 0.0818 32 H4 0.5174 1.8396 0.5412 H 1 UNK 0.0362 33 H5 0.9616 1.1735 -1.0137 H 1 UNK 0.0362 34 H6 4.5582 1.9818 -0.5930 H 1 UNK 0.0362 35 H7 4.1622 1.2291 0.9355 H 1 UNK 0.0362 36 H8 1.4310 -1.0344 -1.7716 H 1 UNK 0.0778 37 H9 1.2665 -2.2895 -0.5671 H 1 UNK 0.0778 38 H10 2.6924 -2.2274 -1.5750 H 1 UNK 0.0778 39 H11 3.8223 -1.0179 1.6126 H 1 UNK 0.0778 40 H12 4.0638 -2.2179 0.3658 H 1 UNK 0.0778 41 H13 2.6379 -2.2800 1.3737 H 1 UNK 0.0778 42 H14 2.8673 6.0649 -0.7900 H 1 UNK 0.0624 43 H15 0.0261 2.7469 -0.8721 H 1 UNK 0.0624 44 H16 5.0040 2.8512 0.8564 H 1 UNK 0.0624 45 H17 1.9615 5.9933 0.9501 H 1 UNK 0.0624 46 H18 4.8739 7.4207 -0.7643 H 1 UNK 0.0618 47 H19 -2.0634 3.9718 -0.8447 H 1 UNK 0.0618 48 H20 7.0158 4.1998 0.8882 H 1 UNK 0.0618 49 H21 -0.1241 7.2239 0.9868 H 1 UNK 0.0618 50 H22 6.9560 6.4941 0.0849 H 1 UNK 0.0618 51 H23 -2.1441 6.2200 0.0780 H 1 UNK 0.0618 52 H24 5.0639 10.4803 -0.8607 H 1 UNK 0.0547 53 H25 4.3419 9.0344 -1.5248 H 1 UNK 0.0547 54 H26 4.8826 9.0571 0.1366 H 1 UNK 0.0547 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 5 2 5 2 27 1 6 6 7 1 7 6 8 1 8 6 12 1 9 6 13 1 10 7 9 1 11 8 10 1 12 9 11 1 13 10 11 1 14 11 14 2 15 14 15 1 16 14 16 1 17 15 17 ar 18 15 19 ar 19 16 18 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 24 ar 25 21 25 ar 26 22 26 ar 27 23 25 ar 28 24 26 ar 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 12 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 13 40 1 42 13 41 1 43 17 42 1 44 18 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 22 47 1 49 23 48 1 50 24 49 1 51 25 50 1 52 26 51 1 53 27 52 1 54 27 53 1 55 27 54 1 @MOLECULE FDBD00594 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.4521 -0.7710 0.0006 S.2 1 UNK -0.0830 2 N -0.2155 1.0932 -0.0005 N.4 1 UNK -0.2352 3 N1 -0.1725 -1.1290 -0.0004 N.4 1 UNK -0.2352 4 N2 2.7409 1.1666 -0.0001 N.ar 1 UNK -0.2399 5 C -1.5298 0.7016 -0.0002 C.3 1 UNK 0.1731 6 C1 -1.4764 -0.6895 -0.0002 C.3 1 UNK 0.1731 7 C2 0.5562 -0.0352 -0.0004 C.3 1 UNK 0.3074 8 C3 2.0303 -0.0181 -0.0002 C.ar 1 UNK 0.1594 9 C4 -2.7243 1.4228 0.0002 C.3 1 UNK -0.0110 10 C5 -2.6761 -1.4210 -0.0001 C.3 1 UNK -0.0110 11 C6 -3.9087 0.6788 0.0006 C.3 1 UNK -0.0575 12 C7 -3.8872 -0.7179 0.0003 C.3 1 UNK -0.0575 13 C8 2.7847 -1.1728 0.0002 C.ar 1 UNK 0.0105 14 C9 4.0263 0.8915 0.0002 C.ar 1 UNK 0.0657 15 H 0.1135 2.0211 -0.0007 H 1 UNK 0.3114 16 H1 0.1456 -2.0607 -0.0005 H 1 UNK 0.3114 17 H2 -2.7334 2.4548 0.0002 H 1 UNK 0.0661 18 H3 -2.6650 -2.4529 -0.0003 H 1 UNK 0.0661 19 H4 -4.8157 1.1711 0.0011 H 1 UNK 0.0619 20 H5 -4.7776 -1.2397 0.0004 H 1 UNK 0.0619 21 H6 2.4040 -2.1320 0.0003 H 1 UNK 0.0718 22 H7 4.7413 1.6356 0.0002 H 1 UNK 0.0907 @BOND 1 1 13 ar 2 1 14 ar 3 2 5 1 4 2 7 1 5 3 6 1 6 3 7 1 7 4 8 ar 8 4 14 ar 9 5 6 1 10 5 9 1 11 6 10 1 12 7 8 1 13 8 13 ar 14 9 11 1 15 10 12 1 16 11 12 1 17 2 15 1 18 3 16 1 19 9 17 1 20 10 18 1 21 11 19 1 22 12 20 1 23 13 21 1 24 14 22 1 @MOLECULE FDBD00595 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C 10.3834 -7.4896 0.1076 C.ar 1 UNK -0.0615 2 C1 10.1981 -8.5427 -0.7921 C.ar 1 UNK -0.0617 3 C2 11.2605 -8.9767 -1.5894 C.ar 1 UNK -0.0615 4 C3 12.5087 -8.3575 -1.4865 C.ar 1 UNK -0.0585 5 C4 12.6962 -7.3117 -0.5790 C.ar 1 UNK -0.0453 6 C5 11.6328 -6.8732 0.2142 C.ar 1 UNK -0.0585 7 C6 14.0646 -6.6508 -0.4551 C.3 1 UNK -0.0039 8 C7 14.8204 -7.2381 0.7549 C.3 1 UNK 0.0665 9 C8 16.2221 -6.7047 0.8527 C.2 1 UNK 0.0623 10 O 16.6323 -6.3473 1.9888 O.co2 1 UNK -0.5479 11 O1 16.9147 -6.6277 -0.1977 O.co2 1 UNK -0.5479 12 N 14.8099 -8.6928 0.7781 N.am 1 UNK -0.3068 13 C9 15.2618 -9.3919 -0.2833 C.2 1 UNK 0.2166 14 C10 15.2009 -10.8880 -0.1502 C.3 1 UNK 0.0356 15 O2 15.6941 -8.8785 -1.3033 O.2 1 UNK -0.2755 16 C11 16.1059 -11.3391 1.0140 C.3 1 UNK -0.0417 17 C12 15.9987 -12.8661 1.1941 C.3 1 UNK -0.0493 18 C13 16.4368 -13.5760 -0.1035 C.3 1 UNK -0.0387 19 C14 15.5228 -13.1283 -1.2629 C.3 1 UNK -0.0493 20 C15 15.6281 -11.6020 -1.4499 C.3 1 UNK -0.0417 21 C16 16.3493 -15.1054 0.0768 C.3 1 UNK -0.0439 22 C17 16.7926 -15.8159 -1.2164 C.3 1 UNK -0.0624 23 C18 17.2651 -15.5547 1.2316 C.3 1 UNK -0.0624 24 H 9.5973 -7.1671 0.6934 H 1 UNK 0.0618 25 H1 9.2761 -9.0002 -0.8678 H 1 UNK 0.0618 26 H2 11.1232 -9.7542 -2.2539 H 1 UNK 0.0618 27 H3 13.2918 -8.6723 -2.0804 H 1 UNK 0.0620 28 H4 11.7700 -6.0950 0.8780 H 1 UNK 0.0620 29 H5 13.9392 -5.5970 -0.3183 H 1 UNK 0.0335 30 H6 14.6276 -6.8339 -1.3464 H 1 UNK 0.0335 31 H7 14.2838 -6.9125 1.6214 H 1 UNK 0.0563 32 H8 14.4719 -9.1684 1.5710 H 1 UNK 0.1493 33 H9 14.1845 -11.1578 0.0474 H 1 UNK 0.0394 34 H10 15.7957 -10.8521 1.9149 H 1 UNK 0.0273 35 H11 17.1204 -11.0785 0.7955 H 1 UNK 0.0273 36 H12 14.9854 -13.1274 1.4175 H 1 UNK 0.0268 37 H13 16.6351 -13.1732 1.9976 H 1 UNK 0.0268 38 H14 17.4498 -13.3142 -0.3277 H 1 UNK 0.0303 39 H15 14.5099 -13.3898 -1.0382 H 1 UNK 0.0268 40 H16 15.8294 -13.6170 -2.1640 H 1 UNK 0.0268 41 H17 14.9873 -11.2967 -2.2505 H 1 UNK 0.0273 42 H18 16.6401 -11.3423 -1.6807 H 1 UNK 0.0273 43 H19 15.3352 -15.3633 0.3002 H 1 UNK 0.0298 44 H20 17.8069 -15.5557 -1.4366 H 1 UNK 0.0232 45 H21 16.1623 -15.5103 -2.0253 H 1 UNK 0.0232 46 H22 16.7165 -16.8751 -1.0855 H 1 UNK 0.0232 47 H23 18.2782 -15.2953 1.0050 H 1 UNK 0.0232 48 H24 17.1877 -16.6146 1.3565 H 1 UNK 0.0232 49 H25 16.9654 -15.0662 2.1352 H 1 UNK 0.0232 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 1 9 8 9 1 10 8 12 1 11 9 10 ar 12 9 11 ar 13 12 13 am 14 13 15 2 15 13 14 1 16 14 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 18 21 1 21 19 20 1 22 20 14 1 23 21 22 1 24 21 23 1 25 1 24 1 26 2 25 1 27 3 26 1 28 4 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 12 32 1 34 14 33 1 35 16 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @MOLECULE FDBD00596 169 174 0 0 0 SMALL USER_CHARGES @ATOM 1 S -12.7688 -0.9749 -0.0427 S.3 1 UNK -0.0512 2 S1 12.7653 -1.4210 0.5338 S.3 1 UNK -0.0512 3 O -14.1979 2.2722 1.1926 O.3 1 UNK -0.4914 4 O1 13.8262 1.5384 -0.5199 O.3 1 UNK -0.4914 5 O2 -14.2742 4.8794 0.1435 O.3 1 UNK -0.4914 6 O3 14.2971 4.0022 0.7461 O.3 1 UNK -0.4914 7 O4 -5.2257 -1.8842 0.5610 O.3 1 UNK -0.4914 8 O5 5.4202 -1.7617 -0.1108 O.3 1 UNK -0.4914 9 O6 -6.9128 -4.0568 -0.0100 O.3 1 UNK -0.4915 10 O7 7.3764 -3.6566 0.5854 O.3 1 UNK -0.4915 11 O8 -3.6775 3.0852 -0.5334 O.3 1 UNK -0.4645 12 O9 3.6907 2.6467 -0.1018 O.3 1 UNK -0.4645 13 O10 -4.9235 2.8163 1.3326 O.2 1 UNK -0.2506 14 O11 4.7186 3.8443 1.5165 O.2 1 UNK -0.2506 15 O12 -11.7200 -0.5430 -0.9641 O.3 1 UNK -0.7202 16 O13 12.4645 -0.8709 -0.7858 O.3 1 UNK -0.7202 17 O14 -13.9954 -0.2617 -0.3422 O.2 1 UNK -0.1803 18 O15 -12.3657 -0.6906 1.3205 O.2 1 UNK -0.1803 19 O16 11.5663 -1.4236 1.3485 O.2 1 UNK -0.1803 20 O17 13.7820 -0.6156 1.1817 O.2 1 UNK -0.1803 21 N -8.3494 2.3092 -0.9293 N.4 1 UNK 0.2474 22 N1 8.0506 3.5122 -0.7879 N.4 1 UNK 0.2474 23 C -9.5133 1.7147 -0.2330 C.3 1 UNK 0.0110 24 C1 8.9514 2.3698 -0.5336 C.3 1 UNK 0.0110 25 C2 -10.7548 2.5965 -0.0996 C.ar 1 UNK 0.0076 26 C3 10.3760 2.8170 -0.2037 C.ar 1 UNK 0.0076 27 C4 -10.7741 3.9007 -0.5969 C.ar 1 UNK -0.0302 28 C5 10.6076 4.0813 0.3470 C.ar 1 UNK -0.0302 29 C6 -8.7534 3.3182 -1.9266 C.3 1 UNK -0.0256 30 C7 8.0780 4.4282 0.3679 C.3 1 UNK -0.0256 31 C8 -11.8935 2.0811 0.5215 C.ar 1 UNK -0.0075 32 C9 11.4561 1.9661 -0.4531 C.ar 1 UNK -0.0075 33 C10 -9.5321 4.4738 -1.2683 C.3 1 UNK 0.0133 34 C11 9.4660 5.0627 0.6049 C.3 1 UNK 0.0133 35 C12 -9.1730 1.0599 1.1220 C.3 1 UNK 0.0201 36 C13 8.9404 1.3459 -1.6884 C.3 1 UNK 0.0201 37 C14 -13.0660 2.8343 0.6032 C.ar 1 UNK 0.1620 38 C15 12.7648 2.3780 -0.1883 C.ar 1 UNK 0.1620 39 C16 -11.9339 4.6711 -0.4861 C.ar 1 UNK -0.0125 40 C17 11.9111 4.4677 0.6682 C.ar 1 UNK -0.0125 41 C18 -13.0930 4.1350 0.0866 C.ar 1 UNK 0.1618 42 C19 12.9952 3.6216 0.4102 C.ar 1 UNK 0.1618 43 C20 -7.3679 2.8965 0.0069 C.3 1 UNK -0.0195 44 C21 6.6640 3.0543 -1.0052 C.3 1 UNK -0.0195 45 C22 -8.5679 -0.3144 0.8717 C.ar 1 UNK -0.0380 46 C23 8.5233 -0.0053 -1.1221 C.ar 1 UNK -0.0380 47 C24 8.4721 4.2346 -2.0007 C.3 1 UNK -0.0407 48 C25 -7.7149 1.2126 -1.6776 C.3 1 UNK -0.0407 49 C26 -6.0574 3.3032 -0.7055 C.3 1 UNK 0.0850 50 C27 6.0540 2.3657 0.2340 C.3 1 UNK 0.0850 51 C28 -7.1807 -0.4725 0.8564 C.ar 1 UNK -0.0129 52 C29 7.1721 -0.2741 -0.8950 C.ar 1 UNK -0.0129 53 C30 -9.3991 -1.4147 0.6546 C.ar 1 UNK -0.0547 54 C31 9.4843 -0.9734 -0.8259 C.ar 1 UNK -0.0547 55 C32 -6.6131 -1.7196 0.5755 C.ar 1 UNK 0.1617 56 C33 6.7724 -1.4921 -0.3360 C.ar 1 UNK 0.1617 57 C34 -7.4488 -2.8114 0.3104 C.ar 1 UNK 0.1615 58 C35 7.7410 -2.4472 -0.0047 C.ar 1 UNK 0.1615 59 C36 -4.8371 3.0456 0.1359 C.2 1 UNK 0.3122 60 C37 4.7587 3.0264 0.6093 C.2 1 UNK 0.3122 61 C38 -8.8368 -2.6613 0.3726 C.ar 1 UNK -0.0160 62 C39 9.0898 -2.1938 -0.2715 C.ar 1 UNK -0.0160 63 C40 -14.7778 3.0965 2.2096 C.3 1 UNK 0.0790 64 C41 14.8450 2.1907 -1.2863 C.3 1 UNK 0.0790 65 C42 -14.2060 6.1879 -0.4366 C.3 1 UNK 0.0790 66 C43 14.4198 5.3033 1.3348 C.3 1 UNK 0.0790 67 C44 -2.5409 2.8520 0.3145 C.3 1 UNK 0.0925 68 C45 2.4870 3.2811 0.3558 C.3 1 UNK 0.0925 69 C46 -4.4711 -0.6854 0.7829 C.3 1 UNK 0.0790 70 C47 4.5278 -0.6764 -0.3967 C.3 1 UNK 0.0790 71 C48 -5.9789 -3.9968 -1.0938 C.3 1 UNK 0.0790 72 C49 6.5424 -3.4907 1.7385 C.3 1 UNK 0.0790 73 C50 -1.2549 2.7829 -0.5358 C.3 1 UNK -0.0184 74 C51 1.2748 2.7856 -0.4562 C.3 1 UNK -0.0184 75 C52 -0.0165 3.0644 0.3390 C.3 1 UNK -0.0469 76 C53 -13.0279 -2.7164 -0.2159 C.ar 1 UNK 0.0766 77 C54 13.3620 -3.0750 0.3416 C.ar 1 UNK 0.0766 78 C55 -11.9330 -3.5829 -0.2596 C.ar 1 UNK -0.0378 79 C56 14.7308 -3.3092 0.1852 C.ar 1 UNK -0.0378 80 C57 -14.3270 -3.2278 -0.2772 C.ar 1 UNK -0.0378 81 C58 12.4614 -4.1422 0.3007 C.ar 1 UNK -0.0378 82 C59 -12.1368 -4.9607 -0.3705 C.ar 1 UNK -0.0600 83 C60 15.2008 -4.6122 0.0041 C.ar 1 UNK -0.0600 84 C61 -14.5307 -4.6050 -0.3930 C.ar 1 UNK -0.0600 85 C62 12.9316 -5.4455 0.1194 C.ar 1 UNK -0.0600 86 C63 -13.4354 -5.4716 -0.4385 C.ar 1 UNK -0.0616 87 C64 14.3009 -5.6806 -0.0280 C.ar 1 UNK -0.0616 88 H -9.7841 0.9430 -0.9230 H 1 UNK 0.0908 89 H1 8.5647 1.8749 0.3327 H 1 UNK 0.0908 90 H2 -9.3759 2.8523 -2.6617 H 1 UNK 0.0818 91 H3 -7.8705 3.7195 -2.3786 H 1 UNK 0.0818 92 H4 7.8001 3.8799 1.2437 H 1 UNK 0.0818 93 H5 7.3942 5.2246 0.1603 H 1 UNK 0.0818 94 H6 -11.8684 1.1317 0.9252 H 1 UNK 0.0660 95 H7 11.2854 1.0235 -0.8369 H 1 UNK 0.0660 96 H8 -8.9157 4.9537 -0.5371 H 1 UNK 0.0365 97 H9 -9.8148 5.1931 -2.0082 H 1 UNK 0.0365 98 H10 9.5777 5.8998 -0.0521 H 1 UNK 0.0365 99 H11 9.5174 5.3599 1.6315 H 1 UNK 0.0365 100 H12 -10.0644 0.9584 1.7050 H 1 UNK 0.0372 101 H13 -8.4733 1.6712 1.6527 H 1 UNK 0.0372 102 H14 9.9180 1.2728 -2.1171 H 1 UNK 0.0372 103 H15 8.2554 1.6550 -2.4500 H 1 UNK 0.0372 104 H16 -11.9362 5.6443 -0.8296 H 1 UNK 0.0658 105 H17 12.0766 5.3895 1.1016 H 1 UNK 0.0658 106 H18 -7.1397 2.1762 0.7646 H 1 UNK 0.0820 107 H19 -7.8016 3.7790 0.4289 H 1 UNK 0.0820 108 H20 6.6582 2.3593 -1.8187 H 1 UNK 0.0820 109 H21 6.0707 3.9198 -1.2144 H 1 UNK 0.0820 110 H22 9.4766 4.5821 -1.8779 H 1 UNK 0.0778 111 H23 7.8230 5.0698 -2.1621 H 1 UNK 0.0778 112 H24 8.4228 3.5766 -2.8430 H 1 UNK 0.0778 113 H25 -8.4243 0.7864 -2.3558 H 1 UNK 0.0778 114 H26 -7.3795 0.4613 -0.9935 H 1 UNK 0.0778 115 H27 -6.8795 1.5927 -2.2276 H 1 UNK 0.0778 116 H28 -6.1016 4.3475 -0.9343 H 1 UNK 0.0431 117 H29 -5.9719 2.7084 -1.5908 H 1 UNK 0.0431 118 H30 6.7389 2.4401 1.0527 H 1 UNK 0.0431 119 H31 5.8680 1.3370 0.0057 H 1 UNK 0.0431 120 H32 -6.5703 0.3359 1.0536 H 1 UNK 0.0658 121 H33 6.4618 0.4326 -1.1420 H 1 UNK 0.0658 122 H34 -10.4244 -1.3073 0.7023 H 1 UNK 0.0621 123 H35 10.4817 -0.7886 -1.0155 H 1 UNK 0.0621 124 H36 -9.4492 -3.4758 0.2093 H 1 UNK 0.0655 125 H37 9.7986 -2.9127 -0.0576 H 1 UNK 0.0655 126 H38 -15.6377 2.6077 2.6176 H 1 UNK 0.0660 127 H39 -15.0687 4.0348 1.7854 H 1 UNK 0.0660 128 H40 -14.0604 3.2631 2.9858 H 1 UNK 0.0660 129 H41 15.6267 1.4941 -1.5065 H 1 UNK 0.0660 130 H42 15.2445 3.0094 -0.7250 H 1 UNK 0.0660 131 H43 14.4250 2.5561 -2.2001 H 1 UNK 0.0660 132 H44 -15.1563 6.6703 -0.3411 H 1 UNK 0.0660 133 H45 -13.9500 6.1060 -1.4723 H 1 UNK 0.0660 134 H46 -13.4608 6.7644 0.0705 H 1 UNK 0.0660 135 H47 15.4484 5.4999 1.5543 H 1 UNK 0.0660 136 H48 13.8486 5.3411 2.2388 H 1 UNK 0.0660 137 H49 14.0540 6.0402 0.6507 H 1 UNK 0.0660 138 H50 -2.6714 1.9267 0.8358 H 1 UNK 0.0697 139 H51 -2.4555 3.6547 1.0168 H 1 UNK 0.0697 140 H52 2.5805 4.3405 0.2383 H 1 UNK 0.0697 141 H53 2.3368 3.0367 1.3866 H 1 UNK 0.0697 142 H54 -3.4257 -0.9115 0.7538 H 1 UNK 0.0660 143 H55 -4.7215 -0.2784 1.7403 H 1 UNK 0.0660 144 H56 -4.7030 0.0284 0.0202 H 1 UNK 0.0660 145 H57 3.5217 -0.9791 -0.1940 H 1 UNK 0.0660 146 H58 4.6173 -0.4031 -1.4273 H 1 UNK 0.0660 147 H59 4.7785 0.1628 0.2179 H 1 UNK 0.0660 148 H60 -5.6019 -4.9779 -1.2944 H 1 UNK 0.0660 149 H61 -5.1681 -3.3500 -0.8306 H 1 UNK 0.0660 150 H62 -6.4688 -3.6177 -1.9662 H 1 UNK 0.0660 151 H63 6.2985 -4.4506 2.1434 H 1 UNK 0.0660 152 H64 5.6432 -2.9829 1.4583 H 1 UNK 0.0660 153 H65 7.0626 -2.9147 2.4750 H 1 UNK 0.0660 154 H66 -1.3086 3.5129 -1.3163 H 1 UNK 0.0298 155 H67 -1.1682 1.8023 -0.9550 H 1 UNK 0.0298 156 H68 1.3671 1.7341 -0.6315 H 1 UNK 0.0298 157 H69 1.2369 3.2984 -1.3945 H 1 UNK 0.0298 158 H70 -0.0430 2.4325 1.2021 H 1 UNK 0.0267 159 H71 -0.0269 4.0921 0.6367 H 1 UNK 0.0267 160 H72 -10.9738 -3.2054 -0.2100 H 1 UNK 0.0636 161 H73 15.3947 -2.5193 0.2035 H 1 UNK 0.0636 162 H74 -15.1358 -2.5881 -0.2369 H 1 UNK 0.0636 163 H75 11.4495 -3.9681 0.4043 H 1 UNK 0.0636 164 H76 -11.3281 -5.6010 -0.4022 H 1 UNK 0.0618 165 H77 16.2122 -4.7856 -0.1059 H 1 UNK 0.0618 166 H78 -15.4899 -4.9823 -0.4449 H 1 UNK 0.0618 167 H79 12.2671 -6.2347 0.0944 H 1 UNK 0.0618 168 H80 -13.5857 -6.4891 -0.5223 H 1 UNK 0.0618 169 H81 14.6477 -6.6435 -0.1606 H 1 UNK 0.0618 @BOND 1 1 15 1 2 1 17 2 3 1 18 2 4 1 76 1 5 2 16 1 6 2 19 2 7 2 20 2 8 2 77 1 9 37 3 1 10 3 63 1 11 38 4 1 12 4 64 1 13 41 5 1 14 5 65 1 15 42 6 1 16 6 66 1 17 55 7 1 18 7 69 1 19 56 8 1 20 8 70 1 21 57 9 1 22 9 71 1 23 58 10 1 24 10 72 1 25 11 59 1 26 67 11 1 27 12 60 1 28 68 12 1 29 59 13 2 30 60 14 2 31 21 23 1 32 21 29 1 33 43 21 1 34 21 48 1 35 22 24 1 36 22 30 1 37 44 22 1 38 22 47 1 39 23 25 1 40 23 35 1 41 24 26 1 42 24 36 1 43 25 27 ar 44 25 31 ar 45 26 28 ar 46 26 32 ar 47 33 27 1 48 27 39 ar 49 34 28 1 50 28 40 ar 51 29 33 1 52 30 34 1 53 31 37 ar 54 32 38 ar 55 35 45 1 56 36 46 1 57 37 41 ar 58 38 42 ar 59 39 41 ar 60 40 42 ar 61 49 43 1 62 50 44 1 63 45 51 ar 64 45 53 ar 65 46 52 ar 66 46 54 ar 67 59 49 1 68 60 50 1 69 51 55 ar 70 52 56 ar 71 53 61 ar 72 54 62 ar 73 55 57 ar 74 56 58 ar 75 61 57 ar 76 62 58 ar 77 73 67 1 78 74 68 1 79 75 73 1 80 74 75 1 81 76 78 ar 82 76 80 ar 83 77 79 ar 84 77 81 ar 85 78 82 ar 86 79 83 ar 87 80 84 ar 88 81 85 ar 89 82 86 ar 90 83 87 ar 91 84 86 ar 92 85 87 ar 93 23 88 1 94 24 89 1 95 29 90 1 96 29 91 1 97 30 92 1 98 30 93 1 99 31 94 1 100 32 95 1 101 33 96 1 102 33 97 1 103 34 98 1 104 34 99 1 105 35 100 1 106 35 101 1 107 36 102 1 108 36 103 1 109 39 104 1 110 40 105 1 111 43 106 1 112 43 107 1 113 44 108 1 114 44 109 1 115 47 110 1 116 47 111 1 117 47 112 1 118 48 113 1 119 48 114 1 120 48 115 1 121 49 116 1 122 49 117 1 123 50 118 1 124 50 119 1 125 51 120 1 126 52 121 1 127 53 122 1 128 54 123 1 129 61 124 1 130 62 125 1 131 63 126 1 132 63 127 1 133 63 128 1 134 64 129 1 135 64 130 1 136 64 131 1 137 65 132 1 138 65 133 1 139 65 134 1 140 66 135 1 141 66 136 1 142 66 137 1 143 67 138 1 144 67 139 1 145 68 140 1 146 68 141 1 147 69 142 1 148 69 143 1 149 69 144 1 150 70 145 1 151 70 146 1 152 70 147 1 153 71 148 1 154 71 149 1 155 71 150 1 156 72 151 1 157 72 152 1 158 72 153 1 159 73 154 1 160 73 155 1 161 74 156 1 162 74 157 1 163 75 158 1 164 75 159 1 165 78 160 1 166 79 161 1 167 80 162 1 168 81 163 1 169 82 164 1 170 83 165 1 171 84 166 1 172 85 167 1 173 86 168 1 174 87 169 1 @MOLECULE FDBD00597 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6594 0.2105 -0.2687 O.2 1 UNK -0.1436 2 N -0.9872 -0.9807 -0.0084 N.pl3 1 UNK -0.2078 3 N1 2.4712 0.3273 0.1851 N.2 1 UNK -0.0323 4 C 0.1863 -0.1864 0.0597 C.2 1 UNK 0.1934 5 C1 -2.2319 -0.3491 -0.0685 C.3 1 UNK 0.1384 6 C2 -0.0009 1.2742 0.0610 C.3 1 UNK 0.0332 7 C3 -0.9191 -2.4448 -0.0173 C.3 1 UNK 0.1285 8 C4 -2.3985 0.9817 -0.0667 C.3 1 UNK 0.0063 9 C5 -1.2261 1.8227 0.0006 C.3 1 UNK -0.0378 10 C6 1.4469 -0.6554 0.1232 C.2 1 UNK 0.1366 11 H -2.7820 -0.7114 0.7747 H 1 UNK 0.1019 12 H1 -2.5346 -0.5906 -1.0660 H 1 UNK 0.1019 13 H2 0.5402 1.6492 -0.7825 H 1 UNK 0.0372 14 H3 0.3271 1.5485 1.0419 H 1 UNK 0.0372 15 H4 0.1038 -2.7546 0.0339 H 1 UNK 0.0981 16 H5 -1.3598 -2.8169 -0.9185 H 1 UNK 0.0981 17 H6 -1.4516 -2.8318 0.8263 H 1 UNK 0.0981 18 H7 -3.0090 1.2225 0.7784 H 1 UNK 0.0326 19 H8 -2.8188 1.1945 -1.0274 H 1 UNK 0.0326 20 H9 -1.2425 2.4434 -0.8708 H 1 UNK 0.0272 21 H10 -1.3250 2.3013 0.9525 H 1 UNK 0.0272 22 H11 1.6561 -1.6660 0.1267 H 1 UNK 0.0928 @BOND 1 1 3 2 2 2 4 1 3 2 5 1 4 2 7 1 5 3 10 1 6 4 6 1 7 4 10 2 8 5 8 1 9 6 9 1 10 8 9 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBD00598 58 62 0 0 0 SMALL GASTEIGER @ATOM 1 F 9.1912 -1.7833 0.1494 F 1 UNK -0.2054 2 O 5.9523 1.6240 -0.8664 O.2 1 UNK -0.3543 3 O1 -3.4414 -1.6400 -0.7533 O.2 1 UNK -0.2419 4 N -0.0457 1.0186 0.3337 N.4 1 UNK 0.2355 5 N1 -5.5809 -0.9340 -0.1628 N.ar 1 UNK -0.1567 6 N2 4.5766 1.7000 -0.6866 N.ar 1 UNK -0.0818 7 N3 -5.9808 1.3684 0.2111 N.ar 1 UNK -0.0504 8 C 2.7915 0.2812 0.2236 C.3 1 UNK 0.0148 9 C1 1.8840 0.2594 -1.0172 C.3 1 UNK -0.0040 10 C2 2.2360 1.2730 1.2586 C.3 1 UNK -0.0040 11 C3 0.4228 0.0153 -0.6318 C.3 1 UNK -0.0313 12 C4 0.7618 0.9922 1.5608 C.3 1 UNK -0.0313 13 C5 -1.4587 0.8058 0.6469 C.3 1 UNK -0.0275 14 C6 4.2410 0.5438 -0.1178 C.ar 1 UNK 0.0948 15 C7 -2.2894 0.8902 -0.6257 C.3 1 UNK 0.0236 16 C8 -3.7445 0.6692 -0.3305 C.ar 1 UNK 0.0902 17 C9 5.3374 -0.3053 0.0907 C.ar 1 UNK 0.0447 18 C10 -6.1085 -2.2907 -0.3388 C.3 1 UNK 0.0886 19 C11 -7.4615 -2.5340 0.3033 C.3 1 UNK -0.0157 20 C12 -6.3969 0.1440 0.1301 C.ar 1 UNK 0.2963 21 C13 -8.4041 -1.4136 -0.0860 C.3 1 UNK -0.0387 22 C14 -7.8599 -0.1049 0.4478 C.3 1 UNK 0.0515 23 C15 -4.2236 -0.7450 -0.4347 C.ar 1 UNK 0.3347 24 C16 -4.6495 1.6171 -0.0177 C.ar 1 UNK 0.1607 25 C17 6.4036 0.4267 -0.4020 C.ar 1 UNK 0.1702 26 C18 5.5750 -1.5810 0.6232 C.ar 1 UNK -0.0464 27 C19 -4.2881 3.0703 0.1460 C.3 1 UNK 0.0022 28 C20 7.7228 -0.0170 -0.4096 C.ar 1 UNK 0.0192 29 C21 6.8926 -2.0600 0.6316 C.ar 1 UNK -0.0256 30 C22 7.9450 -1.2906 0.1243 C.ar 1 UNK 0.1270 31 H 0.0602 1.9391 -0.0928 H 1 UNK 0.2033 32 H1 2.7830 -0.6956 0.6602 H 1 UNK 0.0369 33 H2 2.2073 -0.5226 -1.6721 H 1 UNK 0.0323 34 H3 1.9515 1.2107 -1.5024 H 1 UNK 0.0323 35 H4 2.3300 2.2672 0.8744 H 1 UNK 0.0323 36 H5 2.7939 1.1638 2.1651 H 1 UNK 0.0323 37 H6 -0.1838 0.0675 -1.5117 H 1 UNK 0.0815 38 H7 0.3482 -0.9515 -0.1795 H 1 UNK 0.0815 39 H8 0.6761 0.0269 2.0145 H 1 UNK 0.0815 40 H9 0.4002 1.7525 2.2212 H 1 UNK 0.0815 41 H10 -1.7866 1.5566 1.3351 H 1 UNK 0.0818 42 H11 -1.5808 -0.1633 1.0838 H 1 UNK 0.0818 43 H12 -1.9538 0.1423 -1.3135 H 1 UNK 0.0369 44 H13 -2.1704 1.8662 -1.0479 H 1 UNK 0.0369 45 H14 -5.4086 -2.9783 0.0882 H 1 UNK 0.0731 46 H15 -6.2449 -2.4273 -1.3912 H 1 UNK 0.0731 47 H16 -7.3538 -2.5580 1.3676 H 1 UNK 0.0302 48 H17 -7.8565 -3.4701 -0.0323 H 1 UNK 0.0302 49 H18 -9.3718 -1.5971 0.3321 H 1 UNK 0.0272 50 H19 -8.4863 -1.3636 -1.1517 H 1 UNK 0.0272 51 H20 -8.4342 0.6931 0.0254 H 1 UNK 0.0387 52 H21 -7.9357 -0.1558 1.5139 H 1 UNK 0.0387 53 H22 4.8012 -2.1514 0.9985 H 1 UNK 0.0626 54 H23 -5.1657 3.6305 0.3928 H 1 UNK 0.0314 55 H24 -3.8744 3.4402 -0.7688 H 1 UNK 0.0314 56 H25 -3.5675 3.1725 0.9303 H 1 UNK 0.0314 57 H26 8.4913 0.5594 -0.7867 H 1 UNK 0.0684 58 H27 7.0895 -2.9962 1.0186 H 1 UNK 0.0646 @BOND 1 1 30 1 2 2 6 ar 3 2 25 ar 4 3 23 2 5 4 11 1 6 4 12 1 7 4 13 1 8 5 18 1 9 5 20 ar 10 5 23 ar 11 6 14 ar 12 7 20 ar 13 7 24 ar 14 8 9 1 15 8 10 1 16 8 14 1 17 9 11 1 18 10 12 1 19 13 15 1 20 14 17 ar 21 15 16 1 22 16 23 ar 23 16 24 ar 24 17 25 ar 25 17 26 ar 26 18 19 1 27 19 21 1 28 20 22 1 29 21 22 1 30 24 27 1 31 25 28 ar 32 26 29 ar 33 28 30 ar 34 29 30 ar 35 4 31 1 36 8 32 1 37 9 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 15 43 1 48 15 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 @MOLECULE FDBD00599 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5433 2.0240 -0.9393 N.4 1 UNK 0.2392 2 C 0.7237 1.3523 0.3464 C.3 1 UNK -0.0053 3 C1 2.1049 0.7959 0.5043 C.ar 1 UNK 0.0048 4 C2 2.4339 -0.5073 0.0974 C.ar 1 UNK -0.0097 5 C3 3.7580 -0.9744 0.2748 C.ar 1 UNK -0.0174 6 C4 -0.8324 2.5008 -1.0792 C.3 1 UNK -0.0126 7 C5 3.0677 1.6269 1.0780 C.ar 1 UNK -0.0529 8 C6 1.4847 3.1356 -1.0726 C.3 1 UNK -0.0425 9 C7 1.4776 -1.3574 -0.4817 C.ar 1 UNK -0.0536 10 C8 4.7142 -0.1243 0.8539 C.ar 1 UNK -0.0540 11 C9 4.3699 1.1676 1.2524 C.ar 1 UNK -0.0607 12 C10 4.0869 -2.2776 -0.1322 C.ar 1 UNK -0.0540 13 C11 -1.8197 1.3793 -0.9464 C.2 1 UNK -0.0389 14 C12 1.8219 -2.6494 -0.8803 C.ar 1 UNK -0.0612 15 C13 3.1240 -3.1086 -0.7058 C.ar 1 UNK -0.0612 16 C14 -2.7754 1.3477 -0.0041 C.2 1 UNK -0.0536 17 C15 -3.7761 0.2793 0.1560 C.ar 1 UNK -0.0251 18 C16 -3.5372 -0.9651 -0.4056 C.ar 1 UNK -0.0546 19 C17 -4.9386 0.5378 0.8652 C.ar 1 UNK -0.0546 20 C18 -4.4851 -1.9771 -0.2543 C.ar 1 UNK -0.0612 21 C19 -5.8865 -0.4744 1.0164 C.ar 1 UNK -0.0612 22 C20 -5.6597 -1.7317 0.4567 C.ar 1 UNK -0.0617 23 H 0.7296 1.3514 -1.6832 H 1 UNK 0.2037 24 H1 0.0188 0.5505 0.4183 H 1 UNK 0.0867 25 H2 0.5703 2.0758 1.1197 H 1 UNK 0.0867 26 H3 -0.9474 2.9529 -2.0422 H 1 UNK 0.0861 27 H4 -1.0227 3.2093 -0.3003 H 1 UNK 0.0861 28 H5 2.8141 2.5827 1.3732 H 1 UNK 0.0622 29 H6 1.3029 3.8517 -0.2987 H 1 UNK 0.0778 30 H7 1.3541 3.6011 -2.0271 H 1 UNK 0.0778 31 H8 2.4858 2.7671 -0.9895 H 1 UNK 0.0778 32 H9 0.5103 -1.0230 -0.6138 H 1 UNK 0.0624 33 H10 5.6815 -0.4587 0.9860 H 1 UNK 0.0624 34 H11 5.0813 1.7831 1.6768 H 1 UNK 0.0618 35 H12 5.0507 -2.6242 -0.0057 H 1 UNK 0.0624 36 H13 -1.7614 0.5931 -1.6124 H 1 UNK 0.0625 37 H14 1.1106 -3.2649 -1.3048 H 1 UNK 0.0618 38 H15 3.3775 -4.0645 -1.0009 H 1 UNK 0.0618 39 H16 -2.8117 2.1355 0.6616 H 1 UNK 0.0622 40 H17 -2.6664 -1.1412 -0.9306 H 1 UNK 0.0623 41 H18 -5.1013 1.4699 1.2773 H 1 UNK 0.0623 42 H19 -4.3174 -2.9074 -0.6684 H 1 UNK 0.0618 43 H20 -6.7556 -0.2930 1.5424 H 1 UNK 0.0618 44 H21 -6.3610 -2.4804 0.5687 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 6 1 3 1 8 1 4 2 3 1 5 3 4 ar 6 3 7 ar 7 4 5 ar 8 4 9 ar 9 5 10 ar 10 5 12 ar 11 6 13 1 12 7 11 ar 13 9 14 ar 14 10 11 ar 15 12 15 ar 16 13 16 2 17 14 15 ar 18 16 17 1 19 17 18 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 22 ar 25 1 23 1 26 2 24 1 27 2 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 22 44 1 @MOLECULE FDBD00600 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2801 0.7535 -0.8506 S.O 1 UNK 0.1407 2 O 5.6794 -1.1955 -0.9123 O.3 1 UNK -0.4945 3 O1 0.4081 2.2558 -0.6932 O.2 1 UNK -0.2447 4 O2 -7.1755 -0.0818 0.1881 O.3 1 UNK -0.4950 5 N -2.5021 1.0087 -0.7845 N.4 1 UNK -0.2290 6 N1 -1.7127 -0.8258 0.1906 N.4 1 UNK -0.2291 7 N2 3.0761 1.3690 1.0722 N.3 1 UNK -0.2582 8 C 1.1694 -0.0051 0.5395 C.3 1 UNK 0.0775 9 C1 2.6468 0.2481 0.4571 C.3 1 UNK 0.0604 10 C2 3.4646 -0.6395 -0.2162 C.3 1 UNK 0.0136 11 C3 -1.3970 0.2748 -0.4545 C.3 1 UNK 0.3479 12 C4 -3.6044 0.3372 -0.3214 C.3 1 UNK 0.1770 13 C5 4.8250 -0.3558 -0.2617 C.3 1 UNK 0.1290 14 C6 -3.0854 -0.8042 0.2831 C.3 1 UNK 0.1738 15 C7 5.3119 0.7892 0.3590 C.3 1 UNK 0.0095 16 C8 2.9178 -1.8613 -0.8742 C.3 1 UNK -0.0345 17 C9 -4.9692 0.6215 -0.3779 C.3 1 UNK 0.0307 18 C10 4.4044 1.6116 1.0067 C.3 1 UNK 0.0343 19 C11 -3.9657 -1.7280 0.8715 C.3 1 UNK -0.0075 20 C12 -5.8310 -0.3087 0.2126 C.3 1 UNK 0.1243 21 C13 -5.3402 -1.4632 0.8268 C.3 1 UNK -0.0157 22 C14 6.7596 1.1374 0.3384 C.3 1 UNK -0.0348 23 C15 6.2584 -2.2501 -0.1470 C.3 1 UNK 0.0788 24 C16 -7.6182 1.1125 -0.4522 C.3 1 UNK 0.0788 25 H -2.5059 1.8662 -1.2682 H 1 UNK 0.3120 26 H1 -1.1000 -1.5160 0.5333 H 1 UNK 0.3120 27 H2 0.9972 -1.0611 0.5266 H 1 UNK 0.0471 28 H3 0.8060 0.4313 1.4463 H 1 UNK 0.0471 29 H4 1.8585 -1.9012 -0.7283 H 1 UNK 0.0279 30 H5 3.3701 -2.7306 -0.4444 H 1 UNK 0.0279 31 H6 3.1325 -1.8286 -1.9219 H 1 UNK 0.0279 32 H7 -5.3255 1.4764 -0.8331 H 1 UNK 0.0698 33 H8 4.7646 2.4618 1.4676 H 1 UNK 0.0833 34 H9 -3.6074 -2.5823 1.3263 H 1 UNK 0.0662 35 H10 -6.0005 -2.1313 1.2542 H 1 UNK 0.0655 36 H11 7.2986 0.3894 -0.2046 H 1 UNK 0.0279 37 H12 7.1291 1.1858 1.3414 H 1 UNK 0.0279 38 H13 6.8913 2.0872 -0.1364 H 1 UNK 0.0279 39 H14 6.9041 -2.8312 -0.7717 H 1 UNK 0.0660 40 H15 5.4825 -2.8751 0.2432 H 1 UNK 0.0660 41 H16 6.8230 -1.8354 0.6618 H 1 UNK 0.0660 42 H17 -8.6855 1.1695 -0.4021 H 1 UNK 0.0660 43 H18 -7.3092 1.1036 -1.4766 H 1 UNK 0.0660 44 H19 -7.1922 1.9608 0.0415 H 1 UNK 0.0660 @BOND 1 1 3 2 2 1 8 1 3 1 11 1 4 2 13 1 5 2 23 1 6 4 20 1 7 4 24 1 8 5 11 1 9 5 12 1 10 6 11 1 11 6 14 1 12 7 9 1 13 7 18 1 14 8 9 1 15 9 10 1 16 10 13 1 17 10 16 1 18 12 14 1 19 12 17 1 20 13 15 1 21 14 19 1 22 15 18 1 23 15 22 1 24 17 20 1 25 19 21 1 26 20 21 1 27 5 25 1 28 6 26 1 29 8 27 1 30 8 28 1 31 16 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE FDBD00601 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.5085 3.3198 -0.2186 Cl 1 UNK -0.0835 2 N -0.6116 0.1454 -0.1554 N.4 1 UNK 0.2514 3 N1 2.0638 1.2361 -0.2621 N.4 1 UNK 0.2460 4 C 0.5584 -0.6699 0.1933 C.3 1 UNK 0.0104 5 C1 -0.3538 1.5613 0.1341 C.3 1 UNK 0.0104 6 C2 1.8055 -0.1800 -0.5507 C.3 1 UNK 0.0098 7 C3 0.8936 2.0519 -0.6088 C.3 1 UNK 0.0098 8 C4 -1.8002 -0.3218 0.5551 C.3 1 UNK 0.0313 9 C5 3.2516 1.7028 -0.9746 C.3 1 UNK -0.0055 10 C6 -2.9932 0.6020 0.3586 C.ar 1 UNK 0.0049 11 C7 -2.1426 -1.7672 0.2253 C.ar 1 UNK 0.0048 12 C8 4.4815 0.9279 -0.5823 C.ar 1 UNK -0.0026 13 C9 -3.1854 1.6419 1.2452 C.ar 1 UNK -0.0515 14 C10 -3.8481 0.3718 -0.7002 C.ar 1 UNK -0.0515 15 C11 -2.7695 -2.5394 1.1821 C.ar 1 UNK -0.0529 16 C12 -1.8165 -2.2627 -1.0208 C.ar 1 UNK -0.0529 17 C13 4.7271 0.6678 0.7587 C.ar 1 UNK -0.0506 18 C14 5.3531 0.4855 -1.5677 C.ar 1 UNK -0.0535 19 C15 -4.2797 2.4880 1.0656 C.ar 1 UNK -0.0429 20 C16 -4.9424 1.2180 -0.8800 C.ar 1 UNK -0.0429 21 C17 -3.0836 -3.8644 0.8799 C.ar 1 UNK -0.0613 22 C18 -2.1307 -3.5878 -1.3230 C.ar 1 UNK -0.0613 23 C19 5.8672 -0.0493 1.1215 C.ar 1 UNK -0.0500 24 C20 -5.1582 2.2762 0.0029 C.ar 1 UNK 0.0410 25 C21 -2.7644 -4.3886 -0.3726 C.ar 1 UNK -0.0617 26 C22 6.4931 -0.2318 -1.2048 C.ar 1 UNK -0.0611 27 C23 6.7502 -0.4991 0.1398 C.ar 1 UNK -0.0588 28 C24 6.1429 -0.3346 2.5594 C.3 1 UNK -0.0397 29 H -0.7847 0.0482 -1.1559 H 1 UNK 0.2048 30 H1 2.2382 1.3334 0.7382 H 1 UNK 0.2041 31 H2 0.3682 -1.6884 -0.0738 H 1 UNK 0.0868 32 H3 0.7326 -0.5867 1.2457 H 1 UNK 0.0868 33 H4 -0.2051 1.6824 1.1868 H 1 UNK 0.0868 34 H5 -1.1950 2.1362 -0.1926 H 1 UNK 0.0868 35 H6 2.6492 -0.7605 -0.2407 H 1 UNK 0.0868 36 H7 1.6424 -0.2908 -1.6024 H 1 UNK 0.0868 37 H8 0.7216 1.9877 -1.6629 H 1 UNK 0.0868 38 H9 1.0859 3.0649 -0.3228 H 1 UNK 0.0868 39 H10 -1.5552 -0.2929 1.5963 H 1 UNK 0.0958 40 H11 3.4071 2.7369 -0.7478 H 1 UNK 0.0867 41 H12 3.0884 1.5583 -2.0222 H 1 UNK 0.0867 42 H13 -2.5301 1.7911 2.0284 H 1 UNK 0.0623 43 H14 -3.6805 -0.4136 -1.3483 H 1 UNK 0.0623 44 H15 -3.0021 -2.1430 2.1061 H 1 UNK 0.0622 45 H16 -1.3479 -1.6628 -1.7176 H 1 UNK 0.0622 46 H17 4.0713 1.0024 1.4819 H 1 UNK 0.0625 47 H18 5.1592 0.6857 -2.5614 H 1 UNK 0.0622 48 H19 -4.4394 3.2707 1.7189 H 1 UNK 0.0632 49 H20 -5.5923 1.0612 -1.6662 H 1 UNK 0.0632 50 H21 -3.5522 -4.4569 1.5831 H 1 UNK 0.0618 51 H22 -1.8944 -3.9757 -2.2497 H 1 UNK 0.0618 52 H23 -2.9970 -5.3689 -0.5962 H 1 UNK 0.0618 53 H24 7.1463 -0.5647 -1.9312 H 1 UNK 0.0618 54 H25 7.5937 -1.0296 0.4083 H 1 UNK 0.0620 55 H26 5.3640 0.0841 3.1618 H 1 UNK 0.0278 56 H27 7.0805 0.1004 2.8359 H 1 UNK 0.0278 57 H28 6.1819 -1.3930 2.7119 H 1 UNK 0.0278 @BOND 1 1 24 1 2 2 4 1 3 2 5 1 4 2 8 1 5 3 6 1 6 3 7 1 7 3 9 1 8 4 6 1 9 5 7 1 10 8 10 1 11 8 11 1 12 9 12 1 13 10 13 ar 14 10 14 ar 15 11 15 ar 16 11 16 ar 17 12 17 ar 18 12 18 ar 19 13 19 ar 20 14 20 ar 21 15 21 ar 22 16 22 ar 23 17 23 ar 24 18 26 ar 25 19 24 ar 26 20 24 ar 27 21 25 ar 28 22 25 ar 29 23 27 ar 30 23 28 1 31 26 27 ar 32 2 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 13 42 1 46 14 43 1 47 15 44 1 48 16 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 25 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 28 57 1 @MOLECULE FDBD00602 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6669 1.6417 -0.1035 O.3 1 UNK -0.4920 2 O1 -3.6640 1.6313 -0.1582 O.3 1 UNK -0.4920 3 N 9.1993 -1.3605 1.3072 N.pl3 1 UNK -0.2466 4 N1 -8.5761 -2.5251 -0.6091 N.pl3 1 UNK -0.2466 5 N2 8.5360 -2.4390 -0.6569 N.2 1 UNK -0.0994 6 N3 -9.1446 -1.2890 1.2908 N.2 1 UNK -0.0994 7 C -0.0035 1.0239 -0.7507 C.3 1 UNK -0.0469 8 C1 1.2554 1.6400 -0.1334 C.3 1 UNK -0.0185 9 C2 -1.2696 1.6515 -0.1705 C.3 1 UNK -0.0185 10 C3 2.5323 1.0519 -0.7215 C.3 1 UNK 0.0896 11 C4 -2.5268 1.0158 -0.7470 C.3 1 UNK 0.0896 12 C5 4.7951 0.8679 -0.0131 C.ar 1 UNK 0.1205 13 C6 -4.7936 0.8631 -0.0444 C.ar 1 UNK 0.1205 14 C7 5.0539 -0.1033 -0.9803 C.ar 1 UNK -0.0191 15 C8 -5.6903 1.0920 0.9993 C.ar 1 UNK -0.0191 16 C9 5.6852 1.0535 1.0448 C.ar 1 UNK -0.0191 17 C10 -5.0476 -0.1459 -0.9736 C.ar 1 UNK -0.0191 18 C11 7.0927 -0.7038 0.1682 C.ar 1 UNK 0.0649 19 C12 -7.0948 -0.6972 0.1848 C.ar 1 UNK 0.0649 20 C13 6.2027 -0.8891 -0.8896 C.ar 1 UNK -0.0434 21 C14 -6.8409 0.3118 1.1139 C.ar 1 UNK -0.0434 22 C15 6.8339 0.2675 1.1355 C.ar 1 UNK -0.0434 23 C16 -6.1981 -0.9260 -0.8589 C.ar 1 UNK -0.0434 24 C17 8.2910 -1.5225 0.2627 C.2 1 UNK 0.3081 25 C18 -8.2947 -1.5104 0.3037 C.2 1 UNK 0.3081 26 H 10.0042 -1.9257 1.3517 H 1 UNK 0.2884 27 H1 9.0361 -0.6809 2.0005 H 1 UNK 0.2884 28 H2 -9.3943 -3.0636 -0.5098 H 1 UNK 0.2884 29 H3 -7.9567 -2.7035 -1.3533 H 1 UNK 0.2884 30 H4 9.3466 -2.9943 -0.5948 H 1 UNK 0.3633 31 H5 -9.9574 -1.8384 1.3731 H 1 UNK 0.3633 32 H6 -0.0118 -0.0271 -0.5499 H 1 UNK 0.0267 33 H7 0.0123 1.2075 -1.8047 H 1 UNK 0.0267 34 H8 1.2463 1.4585 0.9211 H 1 UNK 0.0298 35 H9 1.2473 2.6881 -0.3484 H 1 UNK 0.0298 36 H10 -1.2740 2.6971 -0.3977 H 1 UNK 0.0298 37 H11 -1.2682 1.4895 0.8872 H 1 UNK 0.0298 38 H12 2.5462 -0.0047 -0.5534 H 1 UNK 0.0696 39 H13 2.5603 1.2520 -1.7722 H 1 UNK 0.0696 40 H14 -2.5487 1.1599 -1.8070 H 1 UNK 0.0696 41 H15 -2.5322 -0.0333 -0.5367 H 1 UNK 0.0696 42 H16 4.3954 -0.2404 -1.7630 H 1 UNK 0.0654 43 H17 -5.5025 1.8385 1.6866 H 1 UNK 0.0654 44 H18 5.4938 1.7722 1.7602 H 1 UNK 0.0654 45 H19 -4.3843 -0.3151 -1.7458 H 1 UNK 0.0654 46 H20 6.3942 -1.6076 -1.6052 H 1 UNK 0.0627 47 H21 -7.5043 0.4811 1.8861 H 1 UNK 0.0627 48 H22 7.4924 0.4045 1.9182 H 1 UNK 0.0627 49 H23 -6.3860 -1.6725 -1.5462 H 1 UNK 0.0627 @BOND 1 1 10 1 2 1 12 1 3 2 11 1 4 2 13 1 5 3 24 1 6 4 25 1 7 5 24 2 8 6 25 2 9 7 8 1 10 7 9 1 11 8 10 1 12 9 11 1 13 12 14 ar 14 12 16 ar 15 13 15 ar 16 13 17 ar 17 14 20 ar 18 15 21 ar 19 16 22 ar 20 17 23 ar 21 18 20 ar 22 18 22 ar 23 18 24 1 24 19 21 ar 25 19 23 ar 26 19 25 1 27 3 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 11 40 1 42 11 41 1 43 14 42 1 44 15 43 1 45 16 44 1 46 17 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 23 49 1 @MOLECULE FDBD00603 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9884 -0.3890 -1.6805 S.3 1 UNK -0.1275 2 O -1.8373 1.4240 2.2443 O.2 1 UNK -0.2734 3 O1 0.3824 -0.1769 1.3716 O.2 1 UNK -0.2688 4 O2 -4.5167 -2.2661 0.8752 O.co2 1 UNK -0.5478 5 O3 -5.0346 -0.0505 0.7373 O.co2 1 UNK -0.5478 6 N -2.5375 0.6211 0.1383 N.am 1 UNK -0.2761 7 N1 0.4433 1.7382 0.0142 N.am 1 UNK -0.2396 8 N2 2.6919 1.7635 -0.4536 N.4 1 UNK 0.2567 9 C -1.8212 1.1108 -1.0432 C.3 1 UNK 0.1007 10 C1 -1.0066 2.0052 -0.0986 C.3 1 UNK 0.1355 11 C2 -2.7876 -0.8000 0.2701 C.3 1 UNK 0.0807 12 C3 -2.3724 -1.4689 -1.0579 C.3 1 UNK 0.0366 13 C4 -1.8479 1.3852 1.0348 C.2 1 UNK 0.2405 14 C5 1.4700 2.5725 -0.5727 C.3 1 UNK 0.0568 15 C6 0.9834 0.6819 0.7428 C.2 1 UNK 0.2734 16 C7 2.4859 0.8083 0.6418 C.3 1 UNK 0.0831 17 C8 -3.4709 -1.4933 -2.1295 C.3 1 UNK -0.0486 18 C9 -1.8348 -2.8823 -0.8263 C.3 1 UNK -0.0486 19 C10 -4.2260 -0.9622 0.6455 C.2 1 UNK 0.0635 20 C11 1.2255 2.8430 -2.0591 C.3 1 UNK -0.0008 21 C12 1.6278 3.8885 0.2000 C.3 1 UNK -0.0008 22 C13 3.1827 -0.5063 0.3957 C.ar 1 UNK 0.0092 23 C14 3.6012 -1.2911 1.4730 C.ar 1 UNK -0.0528 24 C15 3.4124 -0.9451 -0.9107 C.ar 1 UNK -0.0528 25 C16 4.2455 -2.5072 1.2455 C.ar 1 UNK -0.0613 26 C17 4.0567 -2.1612 -1.1381 C.ar 1 UNK -0.0613 27 C18 4.4733 -2.9422 -0.0599 C.ar 1 UNK -0.0617 28 H 3.4887 2.3653 -0.2452 H 1 UNK 0.2047 29 H1 2.8829 1.2720 -1.3267 H 1 UNK 0.2047 30 H2 -2.2262 1.5759 -1.9176 H 1 UNK 0.0640 31 H3 -0.9201 3.0569 -0.2755 H 1 UNK 0.0626 32 H4 -2.2175 -1.2810 1.0372 H 1 UNK 0.0576 33 H5 2.9147 1.1416 1.5637 H 1 UNK 0.1004 34 H6 -3.8403 -0.5011 -2.2843 H 1 UNK 0.0244 35 H7 -4.2712 -2.1253 -1.8055 H 1 UNK 0.0244 36 H8 -3.0670 -1.8705 -3.0457 H 1 UNK 0.0244 37 H9 -1.0702 -2.8549 -0.0783 H 1 UNK 0.0244 38 H10 -1.4270 -3.2629 -1.7394 H 1 UNK 0.0244 39 H11 -2.6312 -3.5177 -0.4992 H 1 UNK 0.0244 40 H12 1.1186 1.9133 -2.5779 H 1 UNK 0.0305 41 H13 2.0548 3.3842 -2.4643 H 1 UNK 0.0305 42 H14 0.3322 3.4205 -2.1743 H 1 UNK 0.0305 43 H15 1.7975 3.6763 1.2349 H 1 UNK 0.0305 44 H16 0.7366 4.4717 0.0970 H 1 UNK 0.0305 45 H17 2.4593 4.4354 -0.1930 H 1 UNK 0.0305 46 H18 3.4333 -0.9704 2.4394 H 1 UNK 0.0622 47 H19 3.1047 -0.3682 -1.7092 H 1 UNK 0.0622 48 H20 4.5536 -3.0850 2.0431 H 1 UNK 0.0618 49 H21 4.2252 -2.4832 -2.1040 H 1 UNK 0.0618 50 H22 4.9501 -3.8419 -0.2282 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 15 2 5 4 19 ar 6 5 19 ar 7 6 9 1 8 6 11 1 9 6 13 am 10 7 10 1 11 7 14 1 12 7 15 am 13 8 14 1 14 8 16 1 15 9 10 1 16 10 13 1 17 11 12 1 18 11 19 1 19 12 17 1 20 12 18 1 21 14 20 1 22 14 21 1 23 15 16 1 24 16 22 1 25 22 23 ar 26 22 24 ar 27 23 25 ar 28 24 26 ar 29 25 27 ar 30 26 27 ar 31 8 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 16 33 1 37 17 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 18 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 27 50 1 @MOLECULE FDBD00604 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.3641 -1.6594 -0.2511 S.2 1 UNK -0.0525 2 F 2.6170 -0.4337 1.4050 F 1 UNK -0.1328 3 F1 4.3942 0.1279 0.2639 F 1 UNK -0.1328 4 F2 3.2462 -1.6296 -0.3437 F 1 UNK -0.1328 5 O 2.3758 0.4570 -0.6871 O.3 1 UNK -0.4057 6 N -3.0844 0.7633 0.2622 N.ar 1 UNK -0.2251 7 N1 -4.8276 -0.8298 0.2889 N.pl3 1 UNK -0.3375 8 C -1.1368 -0.4483 -0.2556 C.ar 1 UNK 0.0442 9 C1 -1.7151 0.7896 0.0408 C.ar 1 UNK 0.0805 10 C2 0.2387 -0.5839 -0.5041 C.ar 1 UNK -0.0037 11 C3 1.0375 0.5612 -0.4496 C.ar 1 UNK 0.1312 12 C4 -0.8852 1.9309 0.0892 C.ar 1 UNK -0.0317 13 C5 0.4850 1.8033 -0.1571 C.ar 1 UNK -0.0175 14 C6 -3.5269 -0.4658 0.1342 C.ar 1 UNK 0.1566 15 C7 3.1458 -0.3828 0.1640 C.3 1 UNK 0.5752 16 H -5.0916 -1.7718 0.1784 H 1 UNK 0.1442 17 H1 -5.5055 -0.1514 0.5114 H 1 UNK 0.1442 18 H2 0.6490 -1.5056 -0.7214 H 1 UNK 0.0666 19 H3 -1.2886 2.8558 0.3056 H 1 UNK 0.0640 20 H4 1.0913 2.6376 -0.1216 H 1 UNK 0.0655 @BOND 1 1 8 ar 2 1 14 ar 3 2 15 1 4 3 15 1 5 4 15 1 6 5 11 1 7 5 15 1 8 6 9 ar 9 6 14 ar 10 7 14 1 11 8 9 ar 12 8 10 ar 13 9 12 ar 14 10 11 ar 15 11 13 ar 16 12 13 ar 17 7 16 1 18 7 17 1 19 10 18 1 20 12 19 1 21 13 20 1 @MOLECULE FDBD00605 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1144 -0.2859 -1.9416 O.3 1 UNK -0.3804 2 O1 -0.2290 2.1443 1.2399 O.3 1 UNK -0.3915 3 O2 4.3267 1.6729 0.0603 O.2 1 UNK -0.2919 4 O3 6.7987 0.5839 -0.4649 O.3 1 UNK -0.3874 5 O4 -6.4227 -0.0344 -1.3444 O.2 1 UNK -0.2927 6 C 1.8917 0.1629 0.1439 C.3 1 UNK 0.0091 7 C1 0.9976 -1.0770 -0.0738 C.3 1 UNK -0.0292 8 C2 -0.4048 -0.9389 0.5376 C.3 1 UNK -0.0314 9 C3 -1.1203 0.2887 -0.1144 C.3 1 UNK -0.0028 10 C4 3.2007 -0.3456 -0.5210 C.3 1 UNK 0.1315 11 C5 1.2023 1.3572 -0.5469 C.3 1 UNK -0.0179 12 C6 -2.6188 0.4571 0.3689 C.3 1 UNK -0.0049 13 C7 -0.2481 1.5819 -0.0645 C.3 1 UNK 0.0597 14 C8 1.8852 -2.2363 0.3713 C.3 1 UNK -0.0463 15 C9 3.3025 -1.8232 -0.0778 C.3 1 UNK -0.0162 16 C10 -1.2196 -2.2201 0.2998 C.3 1 UNK -0.0459 17 C11 2.1566 0.4723 1.6434 C.3 1 UNK -0.0562 18 C12 -3.3459 -0.8879 0.2342 C.2 1 UNK -0.0600 19 C13 -2.6438 -2.0894 0.8180 C.3 1 UNK -0.0305 20 C14 -3.3005 1.5233 -0.5375 C.3 1 UNK -0.0366 21 C15 -2.7469 0.8977 1.8447 C.3 1 UNK -0.0555 22 C16 4.4119 0.4683 -0.1739 C.2 1 UNK 0.1902 23 C17 -4.8187 1.5076 -0.4589 C.3 1 UNK 0.0107 24 C18 -4.5569 -1.0370 -0.3282 C.2 1 UNK -0.0194 25 C19 -5.3417 0.1333 -0.7839 C.2 1 UNK 0.1561 26 C20 5.7297 -0.2757 -0.1305 C.3 1 UNK 0.1052 27 H 2.3454 -0.7960 -2.2405 H 1 UNK 0.2108 28 H1 -1.1390 2.2860 1.5443 H 1 UNK 0.2098 29 H2 7.6331 0.0903 -0.4317 H 1 UNK 0.2100 30 H3 0.6955 -1.2398 -1.0873 H 1 UNK 0.0310 31 H4 -0.3232 -0.7883 1.5938 H 1 UNK 0.0307 32 H5 -1.2176 0.0812 -1.1596 H 1 UNK 0.0337 33 H6 1.1864 1.1777 -1.6016 H 1 UNK 0.0297 34 H7 1.7608 2.2353 -0.2982 H 1 UNK 0.0297 35 H8 -0.7133 2.2657 -0.7433 H 1 UNK 0.0596 36 H9 1.5868 -3.1470 -0.1047 H 1 UNK 0.0269 37 H10 1.8256 -2.4168 1.4243 H 1 UNK 0.0269 38 H11 3.9921 -1.9201 0.7346 H 1 UNK 0.0297 39 H12 3.6565 -2.4454 -0.8731 H 1 UNK 0.0297 40 H13 -0.7410 -3.0333 0.8042 H 1 UNK 0.0271 41 H14 -1.2646 -2.3941 -0.7550 H 1 UNK 0.0271 42 H15 2.6344 -0.3681 2.1020 H 1 UNK 0.0236 43 H16 1.2275 0.6674 2.1369 H 1 UNK 0.0236 44 H17 2.7903 1.3307 1.7239 H 1 UNK 0.0236 45 H18 -2.6169 -1.9909 1.8831 H 1 UNK 0.0310 46 H19 -3.1852 -2.9648 0.5257 H 1 UNK 0.0310 47 H20 -3.0123 1.3395 -1.5514 H 1 UNK 0.0278 48 H21 -2.9781 2.4827 -0.1905 H 1 UNK 0.0278 49 H22 -2.2807 0.1702 2.4759 H 1 UNK 0.0238 50 H23 -3.7818 0.9831 2.1029 H 1 UNK 0.0238 51 H24 -2.2669 1.8448 1.9771 H 1 UNK 0.0238 52 H25 -5.2163 2.2119 -1.1594 H 1 UNK 0.0345 53 H26 -5.1198 1.7702 0.5337 H 1 UNK 0.0345 54 H27 -4.9476 -1.9850 -0.4449 H 1 UNK 0.0652 55 H28 5.8836 -0.6605 0.8560 H 1 UNK 0.0637 56 H29 5.6967 -1.0761 -0.8399 H 1 UNK 0.0637 @BOND 1 1 10 1 2 2 13 1 3 3 22 2 4 4 26 1 5 5 25 2 6 6 7 1 7 6 10 1 8 6 11 1 9 6 17 1 10 7 8 1 11 7 14 1 12 8 9 1 13 8 16 1 14 9 12 1 15 9 13 1 16 10 15 1 17 10 22 1 18 11 13 1 19 12 18 1 20 12 20 1 21 12 21 1 22 14 15 1 23 16 19 1 24 18 19 1 25 18 24 2 26 20 23 1 27 22 26 1 28 23 25 1 29 24 25 1 30 1 27 1 31 2 28 1 32 4 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 11 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 26 55 1 59 26 56 1 @MOLECULE FDBD00606 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5166 1.3302 -1.1366 O.3 1 UNK -0.3865 2 O1 -0.5157 -1.3358 -1.1294 O.3 1 UNK -0.3865 3 O2 2.0667 -1.0186 1.2058 O.3 1 UNK -0.3869 4 O3 -2.0654 1.0310 1.1961 O.3 1 UNK -0.3869 5 O4 4.3613 -0.1186 -0.0185 O.3 1 UNK -0.3924 6 O5 -4.3721 0.1020 -0.0138 O.3 1 UNK -0.3924 7 C 0.6071 0.4748 0.0024 C.3 1 UNK 0.1114 8 C1 -0.6047 -0.4724 0.0035 C.3 1 UNK 0.1114 9 C2 1.9649 -0.2560 -0.0037 C.3 1 UNK 0.1065 10 C3 -1.9614 0.2601 -0.0078 C.3 1 UNK 0.1065 11 C4 3.1762 0.6728 -0.0496 C.3 1 UNK 0.0727 12 C5 -3.1735 -0.6693 -0.0484 C.3 1 UNK 0.0727 13 H -0.3384 1.7883 -1.1298 H 1 UNK 0.2100 14 H1 0.3386 -1.7951 -1.1196 H 1 UNK 0.2100 15 H2 1.3112 -1.6234 1.2712 H 1 UNK 0.2100 16 H3 -1.3101 1.6364 1.2586 H 1 UNK 0.2100 17 H4 5.1383 0.4614 -0.0472 H 1 UNK 0.2095 18 H5 -5.1392 -0.4912 -0.0397 H 1 UNK 0.2095 19 H6 0.5738 1.0332 0.9146 H 1 UNK 0.0647 20 H7 -0.5708 -1.0267 0.9181 H 1 UNK 0.0647 21 H8 1.9826 -0.8532 -0.8913 H 1 UNK 0.0643 22 H9 -1.9767 0.8524 -0.8988 H 1 UNK 0.0643 23 H10 3.1528 1.2506 -0.9499 H 1 UNK 0.0584 24 H11 3.1588 1.3358 0.7900 H 1 UNK 0.0584 25 H12 -3.1484 -1.2473 -0.9485 H 1 UNK 0.0584 26 H13 -3.1478 -1.3222 0.7989 H 1 UNK 0.0584 @BOND 1 1 7 1 2 2 8 1 3 3 9 1 4 4 10 1 5 5 11 1 6 6 12 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 1 13 1 13 2 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 8 20 1 20 9 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 12 25 1 25 12 26 1 @MOLECULE FDBD00607 128 125 0 0 0 SMALL USER_CHARGES @ATOM 1 Gd 10.6577 19.8749 0.0950 Gd 1 UNK 0.0000 2 O 13.1103 -5.5945 -1.5336 O.3 1 UNK 0.0000 3 O1 -2.8865 7.2698 -1.5280 O.3 1 UNK 0.0000 4 O2 14.6395 8.1739 0.0009 O.3 1 UNK 0.0000 5 O3 14.4840 -3.1842 -0.9902 O.3 1 UNK 0.0000 6 O4 -1.5139 9.6849 -1.0041 O.3 1 UNK 0.0000 7 O5 11.7097 -3.1916 -1.0289 O.3 1 UNK 0.0000 8 O6 -4.2882 9.6756 -1.0408 O.3 1 UNK 0.0000 9 O7 15.4876 -6.0996 1.0183 O.3 1 UNK 0.0000 10 O8 -0.5071 6.7858 1.0264 O.3 1 UNK 0.0000 11 O9 18.0335 -5.0686 0.1331 O.3 1 UNK 0.0000 12 O10 2.0376 7.8121 0.1317 O.3 1 UNK 0.0000 13 O11 17.7516 9.9094 -0.6240 O.co2 1 UNK -0.5000 14 O12 17.4317 8.9760 1.3727 O.co2 1 UNK -0.5000 15 O13 17.2933 14.6464 0.3730 O.co2 1 UNK -0.5000 16 O14 18.3388 12.9206 -0.5686 O.co2 1 UNK -0.5000 17 O15 11.5425 17.2956 -0.3426 O.co2 1 UNK -0.5000 18 O16 12.0250 16.0166 1.4131 O.co2 1 UNK -0.5000 19 O17 8.8048 16.7767 0.1729 O.co2 1 UNK -0.5000 20 O18 9.2792 15.2488 1.7203 O.co2 1 UNK -0.5000 21 O19 8.5872 11.1157 0.4005 O.co2 1 UNK -0.5000 22 O20 10.3086 12.0054 1.4976 O.co2 1 UNK -0.5000 23 N 13.1419 14.3273 -0.6327 N.4 1 UNK 1.0000 24 N1 15.7444 11.7242 0.0925 N.4 1 UNK 1.0000 25 N2 10.2822 13.8917 -0.6536 N.4 1 UNK 1.0000 26 N3 9.3828 -4.3112 0.2728 N.4 1 UNK 1.0000 27 N4 -6.6136 8.5650 0.2705 N.4 1 UNK 1.0000 28 C 14.4567 13.6744 -0.6661 C.3 1 UNK 0.0000 29 C1 14.4070 12.3398 0.1005 C.3 1 UNK 0.0000 30 C2 12.4316 13.9969 -1.8776 C.3 1 UNK 0.0000 31 C3 15.6861 10.3042 0.4785 C.3 1 UNK 0.0000 32 C4 10.9652 14.4698 -1.8213 C.3 1 UNK 0.0000 33 C5 13.0942 -5.0338 -0.2168 C.3 1 UNK 0.0000 34 C6 -2.9021 7.8406 -0.2154 C.3 1 UNK 0.0000 35 C7 14.3614 -4.1875 0.0230 C.3 1 UNK 0.0000 36 C8 -1.6353 8.6894 0.0170 C.3 1 UNK 0.0000 37 C9 11.8235 -4.1862 -0.0065 C.3 1 UNK 0.0000 38 C10 -4.1732 8.6890 -0.0108 C.3 1 UNK 0.0000 39 C11 16.6293 12.4621 1.0081 C.3 1 UNK 0.0000 40 C12 13.3529 15.7794 -0.5353 C.3 1 UNK 0.0000 41 C13 14.7341 9.5265 -0.4517 C.3 1 UNK 0.0000 42 C14 15.6082 -5.0939 0.0080 C.3 1 UNK 0.0000 43 C15 -0.3878 7.7839 0.0083 C.3 1 UNK 0.0000 44 C16 10.5838 -5.0994 -0.0384 C.3 1 UNK 0.0000 45 C17 -5.4124 7.7749 -0.0349 C.3 1 UNK 0.0000 46 C18 17.0529 9.6824 0.4007 C.2 1 UNK 0.0000 47 C19 8.9584 14.5158 -0.5111 C.3 1 UNK 0.0000 48 C20 10.1211 12.4395 -0.8278 C.3 1 UNK 0.0000 49 C21 16.8692 -4.2506 0.2762 C.3 1 UNK 0.0000 50 C22 0.8727 8.6301 0.2694 C.3 1 UNK 0.0000 51 C23 17.4804 13.4100 0.2144 C.2 1 UNK 0.0000 52 C24 12.2269 16.4085 0.2330 C.2 1 UNK 0.0000 53 C25 13.8229 7.4213 -0.8985 C.3 1 UNK 0.0000 54 C26 9.0194 15.5895 0.5350 C.2 1 UNK 0.0000 55 C27 9.6387 11.8091 0.4478 C.2 1 UNK 0.0000 56 C28 8.1975 -5.1773 0.2010 C.3 1 UNK 0.0000 57 C29 -7.7988 7.6983 0.2042 C.3 1 UNK 0.0000 58 C30 13.7953 5.9653 -0.4453 C.ar 1 UNK 0.0000 59 C31 14.9605 5.1963 -0.4936 C.ar 1 UNK 0.0000 60 C32 12.6038 5.4020 0.0181 C.ar 1 UNK 0.0000 61 C33 14.9363 3.8641 -0.0731 C.ar 1 UNK 0.0000 62 C34 12.5785 4.0691 0.4365 C.ar 1 UNK 0.0000 63 C35 13.7454 3.3014 0.3947 C.ar 1 UNK 0.0000 64 H 13.9147 -6.1240 -1.6498 H 1 UNK 0.0000 65 H1 -2.0818 6.7400 -1.6406 H 1 UNK 0.0000 66 H2 13.6984 -2.6153 -0.9787 H 1 UNK 0.0000 67 H3 -2.2999 10.2533 -0.9966 H 1 UNK 0.0000 68 H4 12.4905 -2.6164 -1.0088 H 1 UNK 0.0000 69 H5 -3.5077 10.2514 -1.0256 H 1 UNK 0.0000 70 H6 14.6941 -6.6320 0.8515 H 1 UNK 0.0000 71 H7 -1.3003 6.2516 0.8641 H 1 UNK 0.0000 72 H8 18.8260 -4.5355 0.3024 H 1 UNK 0.0000 73 H9 2.8297 8.3471 0.2966 H 1 UNK 0.0000 74 H10 12.5898 14.0113 0.1646 H 1 UNK 0.0000 75 H11 16.1143 11.7719 -0.8569 H 1 UNK 0.0000 76 H12 10.8411 14.0654 0.1817 H 1 UNK 0.0000 77 H13 9.2903 -3.5515 -0.4015 H 1 UNK 0.0000 78 H14 9.4644 -3.9230 1.2125 H 1 UNK 0.0000 79 H15 -6.7059 9.3201 -0.4090 H 1 UNK 0.0000 80 H16 -6.5324 8.9595 1.2076 H 1 UNK 0.0000 81 H17 15.1819 14.3165 -0.2114 H 1 UNK 0.0000 82 H18 14.7257 13.4828 -1.6838 H 1 UNK 0.0000 83 H19 14.1019 12.5188 1.1103 H 1 UNK 0.0000 84 H20 13.7066 11.6819 -0.3702 H 1 UNK 0.0000 85 H21 12.4518 12.9367 -2.0208 H 1 UNK 0.0000 86 H22 12.9187 14.4950 -2.6897 H 1 UNK 0.0000 87 H23 15.3233 10.2536 1.4838 H 1 UNK 0.0000 88 H24 10.9419 15.5372 -1.7502 H 1 UNK 0.0000 89 H25 10.4634 14.1484 -2.7100 H 1 UNK 0.0000 90 H26 13.0845 -5.8335 0.4941 H 1 UNK 0.0000 91 H27 -2.9109 7.0465 0.5016 H 1 UNK 0.0000 92 H28 14.2816 -3.7112 0.9778 H 1 UNK 0.0000 93 H29 -1.7149 9.1729 0.9682 H 1 UNK 0.0000 94 H30 11.8893 -3.6983 0.9435 H 1 UNK 0.0000 95 H31 -4.1071 9.1842 0.9354 H 1 UNK 0.0000 96 H32 17.2563 11.7723 1.5334 H 1 UNK 0.0000 97 H33 16.0404 13.0114 1.7126 H 1 UNK 0.0000 98 H34 13.3897 16.1994 -1.5187 H 1 UNK 0.0000 99 H35 14.2753 15.9682 -0.0269 H 1 UNK 0.0000 100 H36 13.7649 9.9795 -0.4323 H 1 UNK 0.0000 101 H37 15.1122 9.5462 -1.4525 H 1 UNK 0.0000 102 H38 15.6886 -5.5602 -0.9517 H 1 UNK 0.0000 103 H39 -0.3076 7.3104 -0.9479 H 1 UNK 0.0000 104 H40 10.4842 -5.5307 -1.0125 H 1 UNK 0.0000 105 H41 10.6965 -5.8771 0.6878 H 1 UNK 0.0000 106 H42 -5.5122 7.3358 -1.0055 H 1 UNK 0.0000 107 H43 -5.2990 7.0030 0.6974 H 1 UNK 0.0000 108 H44 8.2444 13.7742 -0.2193 H 1 UNK 0.0000 109 H45 8.6654 14.9461 -1.4459 H 1 UNK 0.0000 110 H46 11.0630 12.0103 -1.0989 H 1 UNK 0.0000 111 H47 9.4000 12.2603 -1.5978 H 1 UNK 0.0000 112 H48 16.9131 -3.4431 -0.4245 H 1 UNK 0.0000 113 H49 16.8299 -3.8598 1.2715 H 1 UNK 0.0000 114 H50 0.9155 9.4324 -0.4373 H 1 UNK 0.0000 115 H51 0.8337 9.0282 1.2618 H 1 UNK 0.0000 116 H52 14.2284 7.4816 -1.8869 H 1 UNK 0.0000 117 H53 12.8290 7.8175 -0.9015 H 1 UNK 0.0000 118 H54 8.1123 -5.5842 -0.7849 H 1 UNK 0.0000 119 H55 7.3227 -4.6041 0.4271 H 1 UNK 0.0000 120 H56 8.2946 -5.9741 0.9086 H 1 UNK 0.0000 121 H57 -7.8836 7.2847 -0.7790 H 1 UNK 0.0000 122 H58 -8.6737 8.2729 0.4261 H 1 UNK 0.0000 123 H59 -7.7019 6.9064 0.9172 H 1 UNK 0.0000 124 H60 15.8392 5.6122 -0.8399 H 1 UNK 0.0000 125 H61 11.7428 5.9700 0.0514 H 1 UNK 0.0000 126 H62 15.7971 3.2959 -0.1079 H 1 UNK 0.0000 127 H63 11.6981 3.6516 0.7764 H 1 UNK 0.0000 128 H64 13.7279 2.3187 0.7093 H 1 UNK 0.0000 @BOND 1 41 4 1 2 4 53 1 3 49 11 1 4 50 12 1 5 46 13 ar 6 46 14 ar 7 51 15 ar 8 51 16 ar 9 52 17 ar 10 52 18 ar 11 54 19 ar 12 54 20 ar 13 55 21 ar 14 55 22 ar 15 23 28 1 16 30 23 1 17 23 40 1 18 29 24 1 19 24 31 1 20 24 39 1 21 25 32 1 22 25 47 1 23 48 25 1 24 44 26 1 25 26 56 1 26 45 27 1 27 27 57 1 28 28 29 1 29 32 30 1 30 31 41 1 31 31 46 1 32 33 2 1 33 35 33 1 34 33 37 1 35 34 3 1 36 36 34 1 37 34 38 1 38 35 5 1 39 42 35 1 40 36 6 1 41 43 36 1 42 37 7 1 43 37 44 1 44 38 8 1 45 38 45 1 46 39 51 1 47 40 52 1 48 42 9 1 49 42 49 1 50 43 10 1 51 43 50 1 52 47 54 1 53 48 55 1 54 53 58 1 55 58 59 ar 56 58 60 ar 57 59 61 ar 58 60 62 ar 59 61 63 ar 60 62 63 ar 61 2 64 1 62 3 65 1 63 5 66 1 64 6 67 1 65 7 68 1 66 8 69 1 67 9 70 1 68 10 71 1 69 11 72 1 70 12 73 1 71 23 74 1 72 24 75 1 73 25 76 1 74 26 77 1 75 26 78 1 76 27 79 1 77 27 80 1 78 28 81 1 79 28 82 1 80 29 83 1 81 29 84 1 82 30 85 1 83 30 86 1 84 31 87 1 85 32 88 1 86 32 89 1 87 33 90 1 88 34 91 1 89 35 92 1 90 36 93 1 91 37 94 1 92 38 95 1 93 39 96 1 94 39 97 1 95 40 98 1 96 40 99 1 97 41 100 1 98 41 101 1 99 42 102 1 100 43 103 1 101 44 104 1 102 44 105 1 103 45 106 1 104 45 107 1 105 47 108 1 106 47 109 1 107 48 110 1 108 48 111 1 109 49 112 1 110 49 113 1 111 50 114 1 112 50 115 1 113 53 116 1 114 53 117 1 115 56 118 1 116 56 119 1 117 56 120 1 118 57 121 1 119 57 122 1 120 57 123 1 121 59 124 1 122 60 125 1 123 61 126 1 124 62 127 1 125 63 128 1 @MOLECULE FDBD00608 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4383 1.2572 -0.8216 S.2 1 UNK -0.0912 2 O -2.2116 -0.9953 1.3931 O.3 1 UNK -0.2907 3 O1 -3.8479 1.3749 -0.7108 O.2 1 UNK -0.2507 4 N -2.5430 -0.2243 0.2865 N.am 1 UNK -0.1601 5 N1 -4.2188 0.7925 1.4642 N.am 1 UNK -0.3116 6 C -1.6634 -0.5218 -0.8649 C.3 1 UNK 0.0826 7 C1 -0.2329 -0.2890 -0.5683 C.ar 1 UNK 0.0135 8 C2 1.9968 -0.5993 0.0783 C.ar 1 UNK -0.0105 9 C3 0.6962 -1.1824 -0.0903 C.ar 1 UNK -0.0419 10 C4 1.9981 0.7496 -0.2902 C.ar 1 UNK 0.0196 11 C5 -1.9548 -1.9630 -1.3372 C.3 1 UNK -0.0394 12 C6 3.2085 -1.1683 0.5394 C.ar 1 UNK -0.0535 13 C7 3.1658 1.5338 -0.2106 C.ar 1 UNK -0.0474 14 C8 4.3684 -0.3931 0.6200 C.ar 1 UNK -0.0611 15 C9 4.3450 0.9434 0.2480 C.ar 1 UNK -0.0607 16 C10 -3.5445 0.6850 0.2644 C.2 1 UNK 0.3230 17 H -1.4640 -1.5727 1.1727 H 1 UNK 0.2417 18 H1 -4.9662 1.4270 1.5537 H 1 UNK 0.1465 19 H2 -3.9523 0.2346 2.2303 H 1 UNK 0.1465 20 H3 -1.8808 0.1585 -1.6617 H 1 UNK 0.0578 21 H4 0.4811 -2.1686 0.1247 H 1 UNK 0.0632 22 H5 -1.7393 -2.6486 -0.5444 H 1 UNK 0.0252 23 H6 -1.3412 -2.1919 -2.1834 H 1 UNK 0.0252 24 H7 -2.9858 -2.0470 -1.6110 H 1 UNK 0.0252 25 H8 3.2353 -2.1617 0.8177 H 1 UNK 0.0624 26 H9 3.1498 2.5281 -0.4867 H 1 UNK 0.0629 27 H10 5.2467 -0.8168 0.9579 H 1 UNK 0.0618 28 H11 5.2075 1.5065 0.3109 H 1 UNK 0.0618 @BOND 1 1 7 ar 2 1 10 ar 3 2 4 1 4 3 16 2 5 4 6 1 6 4 16 am 7 5 16 am 8 6 7 1 9 6 11 1 10 7 9 ar 11 8 9 ar 12 8 10 ar 13 8 12 ar 14 10 13 ar 15 12 14 ar 16 13 15 ar 17 14 15 ar 18 2 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 9 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBD00609 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9501 -1.3296 -0.4483 S.O 1 UNK 0.0429 2 O -0.6587 -2.7047 0.0393 O.2 1 UNK -0.2558 3 O1 -4.0124 -1.4111 -1.2303 O.2 1 UNK -0.2750 4 N -4.3180 -2.0980 0.9414 N.am 1 UNK -0.3286 5 C 0.2271 -0.2123 0.4418 C.3 1 UNK 0.0851 6 C1 -0.0707 1.2358 0.2451 C.ar 1 UNK -0.0277 7 C2 1.6802 -0.5968 0.1666 C.ar 1 UNK -0.0277 8 C3 -2.4087 -0.7168 0.4216 C.3 1 UNK 0.1004 9 C4 0.0765 2.1287 1.3065 C.ar 1 UNK -0.0571 10 C5 2.4159 -1.1686 1.1803 C.ar 1 UNK -0.0571 11 C6 -0.4967 1.6972 -1.0005 C.ar 1 UNK -0.0571 12 C7 2.2013 -0.3573 -1.0852 C.ar 1 UNK -0.0571 13 C8 -0.2023 3.4830 1.1225 C.ar 1 UNK -0.0615 14 C9 3.7423 -1.5194 0.9291 C.ar 1 UNK -0.0615 15 C10 -0.7755 3.0515 -1.1845 C.ar 1 UNK -0.0615 16 C11 3.5277 -0.7082 -1.3365 C.ar 1 UNK -0.0615 17 C12 -0.6282 3.9444 -0.1231 C.ar 1 UNK -0.0617 18 C13 4.2982 -1.2893 -0.3294 C.ar 1 UNK -0.0617 19 C14 -3.6479 -1.4286 -0.0566 C.2 1 UNK 0.2228 20 H -5.1415 -2.5958 0.7332 H 1 UNK 0.1450 21 H1 -3.9740 -2.0792 1.8637 H 1 UNK 0.1450 22 H2 0.0747 -0.3653 1.4898 H 1 UNK 0.0535 23 H3 -2.5127 0.3323 0.2385 H 1 UNK 0.0496 24 H4 -2.2882 -0.8989 1.4691 H 1 UNK 0.0496 25 H5 0.3917 1.7874 2.2280 H 1 UNK 0.0621 26 H6 1.9943 -1.3343 2.1076 H 1 UNK 0.0621 27 H7 -0.6056 1.0366 -1.7859 H 1 UNK 0.0621 28 H8 1.6220 0.0733 -1.8228 H 1 UNK 0.0621 29 H9 -0.0935 4.1436 1.9079 H 1 UNK 0.0618 30 H10 4.3124 -1.9492 1.6743 H 1 UNK 0.0618 31 H11 -1.0908 3.3928 -2.1060 H 1 UNK 0.0618 32 H12 3.9390 -0.5379 -2.2676 H 1 UNK 0.0618 33 H13 -0.8343 4.9464 -0.2593 H 1 UNK 0.0618 34 H14 5.2795 -1.5490 -0.5154 H 1 UNK 0.0618 @BOND 1 1 2 2 2 1 5 1 3 1 8 1 4 3 19 2 5 4 19 am 6 5 6 1 7 5 7 1 8 6 9 ar 9 6 11 ar 10 7 10 ar 11 7 12 ar 12 8 19 1 13 9 13 ar 14 10 14 ar 15 11 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 17 ar 20 16 18 ar 21 4 20 1 22 4 21 1 23 5 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 18 34 1 @MOLECULE FDBD00610 88 87 0 0 0 SMALL USER_CHARGES @ATOM 1 O 15.0349 -2.6814 -0.8550 O.3 1 UNK -0.2925 2 O1 2.0202 2.5551 -0.0097 O.3 1 UNK -0.2925 3 O2 16.4635 0.2789 0.4135 O.2 1 UNK -0.2735 4 O3 6.8424 1.8707 -0.8103 O.2 1 UNK -0.2758 5 O4 19.2319 -0.6821 -1.0459 O.2 1 UNK -0.2758 6 O5 28.5101 2.1329 0.1341 O.3 1 UNK -0.2925 7 O6 3.1365 -0.5467 1.2278 O.2 1 UNK -0.2735 8 O7 28.0233 -1.3544 -0.1166 O.2 1 UNK -0.2738 9 N 15.1944 -1.3350 -0.5317 N.am 1 UNK -0.1838 10 N1 8.0122 0.1624 0.1048 N.am 1 UNK -0.3153 11 N2 20.7107 -0.3065 0.6264 N.am 1 UNK -0.3153 12 N3 2.0015 1.3019 0.5941 N.am 1 UNK -0.1838 13 N4 27.9202 0.9059 -0.1857 N.am 1 UNK -0.1841 14 N5 -4.6545 -1.3785 -1.2485 N.4 1 UNK 0.2185 15 C 11.7312 0.1958 -0.6092 C.3 1 UNK -0.0501 16 C1 12.8848 -0.6806 -0.0883 C.3 1 UNK -0.0348 17 C2 10.4261 -0.2019 0.1044 C.3 1 UNK -0.0373 18 C3 24.1593 0.6286 -0.5804 C.3 1 UNK -0.0501 19 C4 14.1621 -0.3811 -0.8945 C.3 1 UNK 0.0417 20 C5 23.0341 0.4159 0.4485 C.3 1 UNK -0.0373 21 C6 9.2673 0.6620 -0.4258 C.3 1 UNK 0.0116 22 C7 25.5050 0.7585 0.1558 C.3 1 UNK -0.0348 23 C8 -0.1352 0.3117 -0.0560 C.3 1 UNK -0.0346 24 C9 -1.4872 -0.1786 0.4932 C.3 1 UNK -0.0468 25 C10 21.6940 0.2424 -0.2889 C.3 1 UNK 0.0116 26 C11 0.7532 0.7737 1.1135 C.3 1 UNK 0.0417 27 C12 -2.4012 -0.5804 -0.6788 C.3 1 UNK -0.0126 28 C13 26.6427 0.8804 -0.8747 C.3 1 UNK 0.0417 29 C14 17.3279 -1.9238 0.4778 C.3 1 UNK 0.0344 30 C15 18.5705 -1.2998 1.1467 C.3 1 UNK 0.0323 31 C16 5.6199 0.2603 0.4305 C.3 1 UNK 0.0323 32 C17 4.3894 1.1483 0.1515 C.3 1 UNK 0.0344 33 C18 16.2910 -0.8934 0.1182 C.2 1 UNK 0.2385 34 C19 6.8781 0.8430 -0.1516 C.2 1 UNK 0.2135 35 C20 19.5309 -0.7343 0.1370 C.2 1 UNK 0.2135 36 C21 -3.7582 -1.0566 -0.1287 C.3 1 UNK -0.0354 37 C22 3.1209 0.5571 0.7059 C.2 1 UNK 0.2385 38 C23 28.5080 -0.2641 0.1407 C.2 1 UNK 0.2349 39 C24 29.8265 -0.2034 0.8580 C.3 1 UNK 0.0143 40 H 14.1909 -2.8053 -1.3167 H 1 UNK 0.2417 41 H1 1.1274 2.9340 0.0041 H 1 UNK 0.2417 42 H2 27.9437 2.8554 -0.1791 H 1 UNK 0.2417 43 H3 7.9899 -0.6612 0.6438 H 1 UNK 0.1487 44 H4 20.9029 -0.3653 1.5902 H 1 UNK 0.1487 45 H5 -5.5536 -1.6940 -0.8845 H 1 UNK 0.1994 46 H6 -4.2387 -2.1178 -1.8151 H 1 UNK 0.1994 47 H7 -4.7931 -0.5471 -1.8229 H 1 UNK 0.1994 48 H8 11.6204 0.0508 -1.6635 H 1 UNK 0.0266 49 H9 11.9470 1.2253 -0.4130 H 1 UNK 0.0266 50 H10 12.6267 -1.7130 -0.1997 H 1 UNK 0.0281 51 H11 13.0572 -0.4654 0.9456 H 1 UNK 0.0281 52 H12 10.5339 -0.0466 1.1576 H 1 UNK 0.0280 53 H13 10.2167 -1.2341 -0.0844 H 1 UNK 0.0280 54 H14 23.9694 1.5219 -1.1380 H 1 UNK 0.0266 55 H15 24.1959 -0.2061 -1.2488 H 1 UNK 0.0266 56 H16 13.9518 -0.4629 -1.9404 H 1 UNK 0.0489 57 H17 14.4987 0.6109 -0.6764 H 1 UNK 0.0489 58 H18 22.9777 1.2653 1.0967 H 1 UNK 0.0280 59 H19 23.2398 -0.4601 1.0275 H 1 UNK 0.0280 60 H20 9.4074 1.6765 -0.1158 H 1 UNK 0.0462 61 H21 9.2472 0.6163 -1.4946 H 1 UNK 0.0462 62 H22 25.6647 -0.1080 0.7630 H 1 UNK 0.0281 63 H23 25.4901 1.6302 0.7762 H 1 UNK 0.0281 64 H24 -0.2974 1.1299 -0.7262 H 1 UNK 0.0281 65 H25 0.3488 -0.4860 -0.5798 H 1 UNK 0.0281 66 H26 -1.9503 0.6063 1.0540 H 1 UNK 0.0268 67 H27 -1.3286 -1.0248 1.1285 H 1 UNK 0.0268 68 H28 21.3575 1.1928 -0.6472 H 1 UNK 0.0462 69 H29 21.8239 -0.4229 -1.1168 H 1 UNK 0.0462 70 H30 0.2461 1.5363 1.6669 H 1 UNK 0.0489 71 H31 0.9576 -0.0573 1.7558 H 1 UNK 0.0489 72 H32 -1.9431 -1.3724 -1.2336 H 1 UNK 0.0317 73 H33 -2.5514 0.2627 -1.3203 H 1 UNK 0.0317 74 H34 26.6129 0.0425 -1.5395 H 1 UNK 0.0489 75 H35 26.5214 1.7845 -1.4340 H 1 UNK 0.0489 76 H36 16.8914 -2.6290 1.1539 H 1 UNK 0.0364 77 H37 17.6473 -2.3950 -0.4282 H 1 UNK 0.0364 78 H38 19.0722 -2.0547 1.7154 H 1 UNK 0.0363 79 H39 18.2403 -0.4978 1.7734 H 1 UNK 0.0363 80 H40 5.4544 -0.7049 -0.0007 H 1 UNK 0.0363 81 H41 5.7461 0.1937 1.4909 H 1 UNK 0.0363 82 H42 4.2813 1.2640 -0.9067 H 1 UNK 0.0364 83 H43 4.5494 2.0902 0.6332 H 1 UNK 0.0364 84 H44 -3.6127 -1.9287 0.4739 H 1 UNK 0.0813 85 H45 -4.1942 -0.2812 0.4659 H 1 UNK 0.0813 86 H46 30.1730 -1.1970 1.0521 H 1 UNK 0.0323 87 H47 29.7052 0.3192 1.7838 H 1 UNK 0.0323 88 H48 30.5405 0.3108 0.2491 H 1 UNK 0.0323 @BOND 1 9 1 1 2 12 2 1 3 33 3 2 4 34 4 2 5 35 5 2 6 13 6 1 7 37 7 2 8 38 8 2 9 19 9 1 10 9 33 am 11 10 21 1 12 34 10 am 13 11 25 1 14 35 11 am 15 12 26 1 16 37 12 am 17 28 13 1 18 13 38 am 19 36 14 1 20 15 16 1 21 17 15 1 22 16 19 1 23 21 17 1 24 20 18 1 25 18 22 1 26 25 20 1 27 22 28 1 28 23 24 1 29 26 23 1 30 24 27 1 31 27 36 1 32 29 30 1 33 33 29 1 34 30 35 1 35 32 31 1 36 31 34 1 37 32 37 1 38 38 39 1 39 1 40 1 40 2 41 1 41 6 42 1 42 10 43 1 43 11 44 1 44 14 45 1 45 14 46 1 46 14 47 1 47 15 48 1 48 15 49 1 49 16 50 1 50 16 51 1 51 17 52 1 52 17 53 1 53 18 54 1 54 18 55 1 55 19 56 1 56 19 57 1 57 20 58 1 58 20 59 1 59 21 60 1 60 21 61 1 61 22 62 1 62 22 63 1 63 23 64 1 64 23 65 1 65 24 66 1 66 24 67 1 67 25 68 1 68 25 69 1 69 26 70 1 70 26 71 1 71 27 72 1 72 27 73 1 73 28 74 1 74 28 75 1 75 29 76 1 76 29 77 1 77 30 78 1 78 30 79 1 79 31 80 1 80 31 81 1 81 32 82 1 82 32 83 1 83 36 84 1 84 36 85 1 85 39 86 1 86 39 87 1 87 39 88 1 @MOLECULE FDBD00611 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 14.9578 -13.6415 0.3553 C.3 1 UNK 0.0121 2 C1 15.5160 -15.4376 -0.9626 C.3 1 UNK 0.0121 3 C2 17.0444 -15.2129 -0.8650 C.3 1 UNK 0.0302 4 C3 16.4178 -13.1961 0.6135 C.3 1 UNK 0.0302 5 C4 14.5533 -14.8552 1.2246 C.3 1 UNK 0.1331 6 C5 14.9400 -16.1009 0.3104 C.3 1 UNK 0.1331 7 O 15.6017 -15.7464 1.4947 O.3 1 UNK -0.3566 8 N 14.8364 -14.1364 -1.0229 N.4 1 UNK 0.2414 9 C6 15.3641 -13.2203 -2.0483 C.3 1 UNK -0.0424 10 C7 17.4394 -14.3246 0.3408 C.3 1 UNK 0.1135 11 O1 18.7405 -13.7496 0.1497 O.3 1 UNK -0.4605 12 O2 19.5364 -15.8522 0.3820 O.2 1 UNK -0.2501 13 C8 19.7201 -14.6614 0.1781 C.2 1 UNK 0.3171 14 C9 21.1966 -13.5239 -1.4825 C.3 1 UNK 0.0612 15 O3 22.4442 -12.8428 -1.6397 O.3 1 UNK -0.3939 16 C10 21.0957 -14.1016 -0.0573 C.3 1 UNK 0.1044 17 C11 22.1878 -15.1433 0.1763 C.ar 1 UNK -0.0315 18 C12 23.0273 -15.0250 1.2868 C.ar 1 UNK -0.0577 19 C13 22.3520 -16.2097 -0.7123 C.ar 1 UNK -0.0577 20 C14 23.3527 -17.1586 -0.4886 C.ar 1 UNK -0.0615 21 C15 24.1908 -17.0407 0.6232 C.ar 1 UNK -0.0617 22 C16 24.0285 -15.9737 1.5106 C.ar 1 UNK -0.0615 23 H 14.3461 -12.7900 0.5689 H 1 UNK 0.0879 24 H1 15.3605 -16.0518 -1.8248 H 1 UNK 0.0879 25 H2 17.3793 -14.7392 -1.7641 H 1 UNK 0.0357 26 H3 17.5047 -16.1691 -0.7280 H 1 UNK 0.0357 27 H4 16.5078 -12.8916 1.6353 H 1 UNK 0.0357 28 H5 16.6355 -12.3919 -0.0579 H 1 UNK 0.0357 29 H6 13.7609 -14.4546 1.8217 H 1 UNK 0.0681 30 H7 14.5593 -17.0272 -0.0665 H 1 UNK 0.0681 31 H8 13.8659 -14.2150 -1.3267 H 1 UNK 0.2038 32 H9 16.4013 -13.0352 -1.8615 H 1 UNK 0.0778 33 H10 14.8250 -12.2967 -2.0129 H 1 UNK 0.0778 34 H11 15.2494 -13.6634 -3.0155 H 1 UNK 0.0778 35 H12 17.4500 -14.9705 1.1938 H 1 UNK 0.0738 36 H13 21.1341 -14.3204 -2.1943 H 1 UNK 0.0568 37 H14 20.3941 -12.8346 -1.6429 H 1 UNK 0.0568 38 H15 23.1733 -13.4659 -1.4947 H 1 UNK 0.2094 39 H16 21.2508 -13.3168 0.6533 H 1 UNK 0.0485 40 H17 22.9079 -14.2367 1.9420 H 1 UNK 0.0621 41 H18 21.7337 -16.2962 -1.5340 H 1 UNK 0.0621 42 H19 23.4729 -17.9464 -1.1443 H 1 UNK 0.0618 43 H20 24.9298 -17.7418 0.7889 H 1 UNK 0.0618 44 H21 24.6481 -15.8863 2.3313 H 1 UNK 0.0618 @BOND 1 4 1 1 2 1 5 1 3 1 8 1 4 3 2 1 5 2 8 1 6 10 3 1 7 5 6 1 8 5 7 1 9 2 6 1 10 6 7 1 11 8 9 1 12 10 4 1 13 11 10 1 14 13 11 1 15 13 12 2 16 14 15 1 17 16 13 1 18 16 14 1 19 16 17 1 20 17 19 ar 21 17 18 ar 22 18 22 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 1 23 1 27 2 24 1 28 3 25 1 29 3 26 1 30 4 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 22 44 1 @MOLECULE FDBD00612 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.8219 1.6299 -0.3909 Cl 1 UNK -0.0835 2 O 0.7631 1.0270 0.0388 O.3 1 UNK -0.3606 3 N 4.4195 1.4385 -0.1780 N.4 1 UNK 0.2325 4 N1 0.0061 -1.5946 -1.1102 N.ar 1 UNK -0.2569 5 C -0.1144 0.0809 0.6342 C.3 1 UNK 0.1256 6 C1 2.1254 0.6881 0.2629 C.3 1 UNK 0.0888 7 C2 3.0049 1.7375 -0.3979 C.3 1 UNK -0.0084 8 C3 -1.5544 0.4725 0.3761 C.ar 1 UNK -0.0130 9 C4 0.2005 -1.3350 0.1915 C.ar 1 UNK 0.0744 10 C5 -2.5230 0.1294 1.3022 C.ar 1 UNK -0.0544 11 C6 -1.8684 1.1637 -0.7807 C.ar 1 UNK -0.0544 12 C7 0.6512 -2.2300 1.1315 C.ar 1 UNK -0.0375 13 C8 4.7124 1.3780 1.2535 C.3 1 UNK -0.0433 14 C9 5.2612 2.4408 -0.8301 C.3 1 UNK -0.0433 15 C10 -3.8495 0.4891 1.0640 C.ar 1 UNK -0.0430 16 C11 -3.1948 1.5236 -1.0190 C.ar 1 UNK -0.0430 17 C12 -4.1855 1.1864 -0.0966 C.ar 1 UNK 0.0410 18 C13 0.9308 -3.5197 0.6933 C.ar 1 UNK -0.0585 19 C14 0.2883 -2.8583 -1.4991 C.ar 1 UNK 0.0280 20 C15 0.7486 -3.8479 -0.6456 C.ar 1 UNK -0.0436 21 H 4.6249 0.5277 -0.5886 H 1 UNK 0.2028 22 H1 0.0367 0.0921 1.6934 H 1 UNK 0.0712 23 H2 2.3316 -0.2727 -0.1605 H 1 UNK 0.0614 24 H3 2.3244 0.6554 1.3137 H 1 UNK 0.0614 25 H4 2.8077 1.7496 -1.4495 H 1 UNK 0.0837 26 H5 2.7839 2.6921 0.0320 H 1 UNK 0.0837 27 H6 -2.2674 -0.3863 2.1588 H 1 UNK 0.0622 28 H7 -1.1304 1.4099 -1.4588 H 1 UNK 0.0622 29 H8 0.7766 -1.9572 2.1189 H 1 UNK 0.0636 30 H9 4.5021 2.3269 1.7010 H 1 UNK 0.0777 31 H10 5.7451 1.1373 1.3964 H 1 UNK 0.0777 32 H11 4.1042 0.6256 1.7105 H 1 UNK 0.0777 33 H12 5.0585 3.4041 -0.4108 H 1 UNK 0.0777 34 H13 5.0496 2.4566 -1.8788 H 1 UNK 0.0777 35 H14 6.2914 2.1951 -0.6778 H 1 UNK 0.0777 36 H15 -4.5823 0.2394 1.7464 H 1 UNK 0.0632 37 H16 -3.4432 2.0393 -1.8777 H 1 UNK 0.0632 38 H17 1.2722 -4.2305 1.3591 H 1 UNK 0.0619 39 H18 0.1525 -3.1008 -2.4930 H 1 UNK 0.0829 40 H19 0.9499 -4.7987 -0.9927 H 1 UNK 0.0633 @BOND 1 1 17 1 2 2 5 1 3 2 6 1 4 3 7 1 5 3 13 1 6 3 14 1 7 4 9 ar 8 4 19 ar 9 5 8 1 10 5 9 1 11 6 7 1 12 8 10 ar 13 8 11 ar 14 9 12 ar 15 10 15 ar 16 11 16 ar 17 12 18 ar 18 15 17 ar 19 16 17 ar 20 18 20 ar 21 19 20 ar 22 3 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE FDBD00613 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4010 1.1785 -0.6286 O.3 1 UNK -0.3674 2 O1 -4.1917 -2.1084 1.1506 O.co2 1 UNK -0.5497 3 O2 -4.7322 0.0319 0.5957 O.co2 1 UNK -0.5497 4 N 0.6384 -0.8171 0.0896 N.4 1 UNK 0.2340 5 C -1.7856 -0.0799 -0.2428 C.3 1 UNK 0.1167 6 C1 -0.3129 0.1487 -0.0874 C.3 1 UNK 0.0110 7 C2 0.3135 1.3762 -0.0655 C.3 1 UNK 0.0147 8 C3 -0.4678 2.6270 -0.2318 C.3 1 UNK -0.0210 9 C4 -2.0809 -1.0562 -1.3848 C.3 1 UNK -0.0209 10 C5 -2.4194 -0.5850 1.0565 C.3 1 UNK 0.0213 11 C6 1.7040 1.1531 0.1167 C.3 1 UNK 0.0104 12 C7 -1.9436 2.3420 0.0819 C.3 1 UNK 0.0491 13 C8 1.8811 -0.2316 0.2116 C.3 1 UNK -0.0161 14 C9 3.1375 -0.8192 0.3977 C.3 1 UNK 0.0021 15 C10 -1.5288 -0.5458 -2.6999 C.3 1 UNK -0.0625 16 C11 2.8348 1.9886 0.2112 C.3 1 UNK -0.0446 17 C12 -3.8974 -0.8067 0.9002 C.2 1 UNK 0.0447 18 C13 3.3319 -2.2953 0.5012 C.3 1 UNK -0.0480 19 C14 4.2435 0.0303 0.4884 C.3 1 UNK -0.0451 20 C15 4.0968 1.4128 0.3968 C.3 1 UNK -0.0522 21 C16 3.5800 -2.9440 -0.8577 C.3 1 UNK -0.0648 22 H 0.6373 -1.4449 -0.7143 H 1 UNK 0.2020 23 H1 0.4296 -1.3442 0.9375 H 1 UNK 0.2020 24 H2 -1.3343 -0.0441 -0.3414 H 1 UNK 0.0882 25 H3 0.3225 2.4462 -0.0674 H 1 UNK 0.0362 26 H4 -0.3763 2.9755 -1.2393 H 1 UNK 0.0292 27 H5 -0.0954 3.3764 0.4350 H 1 UNK 0.0292 28 H6 -3.1402 -1.1776 -1.4748 H 1 UNK 0.0292 29 H7 -1.6112 -1.9911 -1.1607 H 1 UNK 0.0292 30 H8 -2.2563 0.1393 1.8271 H 1 UNK 0.0355 31 H9 -1.9652 -1.5202 1.3094 H 1 UNK 0.0355 32 H10 1.9232 2.2000 0.0880 H 1 UNK 0.0360 33 H11 -2.0532 2.1766 1.1333 H 1 UNK 0.0560 34 H12 -2.5284 3.1836 -0.2256 H 1 UNK 0.0560 35 H13 2.5893 -1.0235 0.3387 H 1 UNK 0.0856 36 H14 2.5759 -1.7295 0.3679 H 1 UNK 0.0355 37 H15 -1.9882 0.3902 -2.9403 H 1 UNK 0.0231 38 H16 -1.7376 -1.2548 -3.4736 H 1 UNK 0.0231 39 H17 -0.4706 -0.4123 -2.6147 H 1 UNK 0.0231 40 H18 2.6678 2.6481 1.0371 H 1 UNK 0.0270 41 H19 2.9005 2.4376 -0.7578 H 1 UNK 0.0270 42 H20 2.4544 -2.7283 0.9340 H 1 UNK 0.0267 43 H21 4.1948 -2.4698 1.1094 H 1 UNK 0.0267 44 H22 4.9127 -0.2570 -0.2955 H 1 UNK 0.0270 45 H23 4.5617 -0.1056 1.5009 H 1 UNK 0.0270 46 H24 4.4885 1.8221 1.3045 H 1 UNK 0.0266 47 H25 4.6007 1.6450 -0.5181 H 1 UNK 0.0266 48 H26 2.7309 -2.7852 -1.4891 H 1 UNK 0.0230 49 H27 3.7366 -3.9945 -0.7282 H 1 UNK 0.0230 50 H28 4.4465 -2.5071 -1.3086 H 1 UNK 0.0230 @BOND 1 1 5 1 2 1 12 1 3 2 17 ar 4 3 17 ar 5 4 6 1 6 4 13 1 7 5 6 1 8 5 9 1 9 5 10 1 10 6 7 1 11 7 8 1 12 7 11 1 13 8 12 1 14 9 15 1 15 10 17 1 16 11 13 1 17 11 16 1 18 13 14 1 19 14 18 1 20 14 19 1 21 16 20 1 22 18 21 1 23 19 20 1 24 4 22 1 25 4 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 21 50 1 @MOLECULE FDBD00614 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7432 1.2197 -1.5006 O.2 1 UNK -0.2693 2 N -3.0836 0.5844 0.0671 N.4 1 UNK 0.2355 3 N1 0.2729 0.5688 0.5128 N.am 1 UNK -0.2807 4 C -1.9849 1.4148 0.5546 C.3 1 UNK 0.0524 5 C1 -2.7637 -0.8284 0.2037 C.3 1 UNK -0.0332 6 C2 -3.9165 -1.6853 -0.3131 C.3 1 UNK -0.0154 7 C3 -0.7594 1.0588 -0.2835 C.2 1 UNK 0.2651 8 C4 -2.3569 2.8864 0.4163 C.3 1 UNK -0.0130 9 C5 1.5550 0.1382 0.0961 C.ar 1 UNK 0.0365 10 C6 2.4719 -0.3248 1.0264 C.ar 1 UNK -0.0292 11 C7 -3.6156 -3.1684 -0.1615 C.3 1 UNK -0.0605 12 C8 1.8644 0.1924 -1.2541 C.ar 1 UNK -0.0402 13 C9 3.7304 -0.7448 0.5957 C.ar 1 UNK -0.0571 14 C10 2.1507 -0.3882 2.4845 C.3 1 UNK -0.0380 15 C11 3.1228 -0.2276 -1.6847 C.ar 1 UNK -0.0600 16 C12 4.0558 -0.6961 -0.7598 C.ar 1 UNK -0.0614 17 H -3.2514 0.7956 -0.9166 H 1 UNK 0.2021 18 H1 -3.9162 0.7860 0.6207 H 1 UNK 0.2021 19 H2 0.0892 0.5158 1.4786 H 1 UNK 0.1550 20 H3 -1.7791 1.2404 1.5900 H 1 UNK 0.0946 21 H4 -2.5919 -1.0532 1.2356 H 1 UNK 0.0814 22 H5 -1.8861 -1.0434 -0.3695 H 1 UNK 0.0814 23 H6 -4.0764 -1.4664 -1.3482 H 1 UNK 0.0314 24 H7 -4.7897 -1.4579 0.2619 H 1 UNK 0.0314 25 H8 -2.5716 3.1052 -0.6089 H 1 UNK 0.0289 26 H9 -1.5401 3.4934 0.7471 H 1 UNK 0.0289 27 H10 -3.2201 3.0937 1.0136 H 1 UNK 0.0289 28 H11 -2.7438 -3.4154 -0.7306 H 1 UNK 0.0232 29 H12 -4.4476 -3.7393 -0.5175 H 1 UNK 0.0232 30 H13 -3.4437 -3.3938 0.8703 H 1 UNK 0.0232 31 H14 1.1703 0.5401 -1.9341 H 1 UNK 0.0636 32 H15 4.4208 -1.0916 1.2799 H 1 UNK 0.0621 33 H16 1.1544 -0.0330 2.6460 H 1 UNK 0.0278 34 H17 2.8399 0.2233 3.0285 H 1 UNK 0.0278 35 H18 2.2278 -1.4003 2.8230 H 1 UNK 0.0278 36 H19 3.3636 -0.1917 -2.6876 H 1 UNK 0.0618 37 H20 4.9870 -1.0067 -1.0784 H 1 UNK 0.0618 @BOND 1 1 7 2 2 2 4 1 3 2 5 1 4 3 7 am 5 3 9 1 6 4 7 1 7 4 8 1 8 5 6 1 9 6 11 1 10 9 10 ar 11 9 12 ar 12 10 13 ar 13 10 14 1 14 12 15 ar 15 13 16 ar 16 15 16 ar 17 2 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 12 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 14 35 1 36 15 36 1 37 16 37 1 @MOLECULE FDBD00615 34 37 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4582 -1.0870 0.2132 N.pl3 1 UNK -0.1823 2 N1 0.6405 -3.0967 0.1273 N.2 1 UNK -0.1133 3 N2 -0.9381 -2.6207 -1.5634 N.pl3 1 UNK -0.2513 4 C 0.6664 -0.8801 1.1184 C.3 1 UNK 0.1360 5 C1 1.6458 0.0562 0.4401 C.ar 1 UNK -0.0057 6 C2 1.0958 -2.3463 1.3301 C.3 1 UNK 0.1405 7 C3 -1.4929 -0.1426 0.0912 C.ar 1 UNK 0.0985 8 C4 1.2540 1.4026 0.2880 C.ar 1 UNK -0.0366 9 C5 -0.0493 1.8866 0.8776 C.3 1 UNK 0.0010 10 C6 -1.3249 1.2438 0.3550 C.ar 1 UNK -0.0065 11 C7 -0.2764 -2.3118 -0.4085 C.cat 1 UNK 0.3700 12 C8 2.8720 -0.3559 -0.1018 C.ar 1 UNK -0.0551 13 C9 2.0967 2.3040 -0.3811 C.ar 1 UNK -0.0579 14 C10 -2.7867 -0.5715 -0.2879 C.ar 1 UNK -0.0247 15 C11 -2.4269 2.1185 0.2066 C.ar 1 UNK -0.0552 16 C12 3.7018 0.5506 -0.7647 C.ar 1 UNK -0.0614 17 C13 3.3152 1.8788 -0.9042 C.ar 1 UNK -0.0615 18 C14 -3.8583 0.3108 -0.4386 C.ar 1 UNK -0.0587 19 C15 -3.6764 1.6607 -0.1972 C.ar 1 UNK -0.0613 20 H -1.6142 -2.0024 -1.9238 H 1 UNK 0.2412 21 H1 -0.7388 -3.4615 -2.0351 H 1 UNK 0.2412 22 H2 0.5108 -0.3994 2.0616 H 1 UNK 0.0760 23 H3 2.1597 -2.4101 1.4251 H 1 UNK 0.0730 24 H4 0.6678 -2.7502 2.2237 H 1 UNK 0.0730 25 H5 -0.1175 2.9379 0.6903 H 1 UNK 0.0363 26 H6 -0.0045 1.6144 1.9114 H 1 UNK 0.0363 27 H7 3.1646 -1.3412 -0.0095 H 1 UNK 0.0621 28 H8 1.8109 3.2900 -0.4862 H 1 UNK 0.0620 29 H9 -2.9447 -1.5767 -0.4599 H 1 UNK 0.0650 30 H10 -2.3001 3.1236 0.4034 H 1 UNK 0.0621 31 H11 4.6044 0.2339 -1.1521 H 1 UNK 0.0618 32 H12 3.9296 2.5478 -1.3941 H 1 UNK 0.0618 33 H13 -4.7832 -0.0430 -0.7292 H 1 UNK 0.0619 34 H14 -4.4602 2.3215 -0.3156 H 1 UNK 0.0618 @BOND 1 1 4 1 2 1 7 1 3 1 11 1 4 2 6 1 5 2 11 2 6 3 11 1 7 4 5 1 8 4 6 1 9 5 8 ar 10 5 12 ar 11 7 10 ar 12 7 14 ar 13 8 9 1 14 8 13 ar 15 9 10 1 16 10 15 ar 17 12 16 ar 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 17 ar 22 18 19 ar 23 3 20 1 24 3 21 1 25 4 22 1 26 6 23 1 27 6 24 1 28 9 25 1 29 9 26 1 30 12 27 1 31 13 28 1 32 14 29 1 33 15 30 1 34 16 31 1 35 17 32 1 36 18 33 1 37 19 34 1 @MOLECULE FDBD00616 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5190 0.8666 0.2031 N.4 1 UNK 0.2212 2 C 1.2915 -0.1167 -0.5946 C.3 1 UNK 0.0321 3 C1 2.2800 0.1429 0.4993 C.3 1 UNK -0.0165 4 C2 2.0847 -1.2503 -0.0227 C.3 1 UNK 0.0027 5 C3 -0.1655 -0.0253 -0.2948 C.ar 1 UNK -0.0388 6 C4 -0.7900 1.2207 -0.2401 C.ar 1 UNK -0.0581 7 C5 -0.9046 -1.1864 -0.0690 C.ar 1 UNK -0.0581 8 C6 -2.1537 1.3056 0.0407 C.ar 1 UNK -0.0615 9 C7 -2.2684 -1.1016 0.2116 C.ar 1 UNK -0.0615 10 C8 -2.8929 0.1445 0.2665 C.ar 1 UNK -0.0617 11 H 3.4834 1.7914 0.6320 H 1 UNK 0.1997 12 H1 3.6227 0.9640 -0.8069 H 1 UNK 0.1997 13 H2 4.3134 0.3483 0.5780 H 1 UNK 0.1997 14 H3 1.1325 0.2743 -1.5778 H 1 UNK 0.0406 15 H4 2.2384 0.6014 1.4652 H 1 UNK 0.0856 16 H5 2.8512 -1.7154 -0.6067 H 1 UNK 0.0328 17 H6 1.8452 -2.1964 0.4159 H 1 UNK 0.0328 18 H7 -0.2431 2.0798 -0.4074 H 1 UNK 0.0620 19 H8 -0.4425 -2.1083 -0.1095 H 1 UNK 0.0620 20 H9 -2.6157 2.2275 0.0814 H 1 UNK 0.0618 21 H10 -2.8153 -1.9607 0.3786 H 1 UNK 0.0618 22 H11 -3.9018 0.2073 0.4742 H 1 UNK 0.0618 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 4 1 6 5 6 ar 7 5 7 ar 8 6 8 ar 9 7 9 ar 10 8 10 ar 11 9 10 ar 12 1 11 1 13 1 12 1 14 1 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 @MOLECULE FDBD00617 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.6123 2.2006 -0.2347 Cl 1 UNK -0.0813 2 F 2.5543 -0.0301 -0.7397 F 1 UNK -0.1667 3 F1 1.2635 -1.6627 -0.1010 F 1 UNK -0.1667 4 F2 1.8332 -0.1099 1.3213 F 1 UNK -0.1667 5 F3 -3.0010 -0.1659 0.8122 F 1 UNK -0.1783 6 F4 -2.1455 -0.6718 -1.1259 F 1 UNK -0.1783 7 O -0.7999 0.1055 0.5067 O.3 1 UNK -0.2938 8 C 0.2675 0.4569 -0.3716 C.3 1 UNK 0.2315 9 C1 1.4906 -0.3365 0.0352 C.3 1 UNK 0.4297 10 C2 -2.0750 0.2138 -0.1025 C.3 1 UNK 0.3482 11 H 0.0008 0.2382 -1.3845 H 1 UNK 0.0861 12 H1 -2.2380 1.2132 -0.4482 H 1 UNK 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE FDBD00618 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7868 1.2933 1.7334 O.2 1 UNK -0.2727 2 O1 2.6856 -1.6983 -1.2102 O.2 1 UNK -0.2522 3 N 2.0686 0.0195 0.2531 N.am 1 UNK -0.2245 4 N1 0.6328 -1.6500 -0.1014 N.am 1 UNK -0.2836 5 C -0.0582 -0.8016 0.8395 C.3 1 UNK 0.1267 6 C1 0.9611 0.3138 1.0198 C.2 1 UNK 0.2479 7 C2 -1.3476 -0.3041 0.2962 C.ar 1 UNK -0.0183 8 C3 1.8973 -1.1635 -0.4412 C.2 1 UNK 0.3094 9 C4 3.2587 0.8416 0.1625 C.3 1 UNK 0.0211 10 C5 -2.5448 -0.9481 0.6233 C.ar 1 UNK -0.0563 11 C6 -1.3731 0.8114 -0.5464 C.ar 1 UNK -0.0563 12 C7 3.1487 1.8555 -0.9575 C.3 1 UNK -0.0488 13 C8 -3.7559 -0.4809 0.1127 C.ar 1 UNK -0.0614 14 C9 -2.5842 1.2787 -1.0567 C.ar 1 UNK -0.0614 15 C10 -3.7756 0.6327 -0.7272 C.ar 1 UNK -0.0617 16 H 0.2535 -2.4826 -0.4649 H 1 UNK 0.1513 17 H1 -0.3419 -1.2875 1.7496 H 1 UNK 0.0646 18 H2 4.1037 0.2112 -0.0208 H 1 UNK 0.0467 19 H3 3.3720 1.3714 1.0852 H 1 UNK 0.0467 20 H4 -2.5324 -1.7720 1.2447 H 1 UNK 0.0621 21 H5 -0.4927 1.2907 -0.7916 H 1 UNK 0.0621 22 H6 3.0346 1.3449 -1.8909 H 1 UNK 0.0245 23 H7 4.0349 2.4545 -0.9847 H 1 UNK 0.0245 24 H8 2.2989 2.4833 -0.7881 H 1 UNK 0.0245 25 H9 -4.6374 -0.9591 0.3563 H 1 UNK 0.0618 26 H10 -2.5987 2.1025 -1.6781 H 1 UNK 0.0618 27 H11 -4.6716 0.9785 -1.1047 H 1 UNK 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 8 am 8 5 6 1 9 5 7 1 10 7 10 ar 11 7 11 ar 12 9 12 1 13 10 13 ar 14 11 14 ar 15 13 15 ar 16 14 15 ar 17 4 16 1 18 5 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 @MOLECULE FDBD00619 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.9771 1.3605 1.2056 O.co2 1 UNK -0.5452 2 O1 8.0179 -0.1979 -0.4553 O.co2 1 UNK -0.5452 3 C -4.8985 -0.8278 0.4509 C.3 1 UNK -0.0099 4 C1 -6.2893 -0.1446 0.3417 C.3 1 UNK -0.0436 5 C2 -6.2320 1.3333 0.6841 C.3 1 UNK -0.0486 6 C3 -3.7886 0.0349 -0.1949 C.2 1 UNK -0.0427 7 C4 -5.2937 2.0538 -0.2721 C.3 1 UNK -0.0314 8 C5 -3.9891 1.3313 -0.5415 C.2 1 UNK -0.0689 9 C6 -5.0440 -2.2043 -0.2428 C.3 1 UNK -0.0558 10 C7 -4.5692 -1.0620 1.9431 C.3 1 UNK -0.0558 11 C8 -2.5083 -0.6272 -0.3835 C.2 1 UNK -0.0579 12 C9 -2.9826 2.2290 -1.2236 C.3 1 UNK -0.0432 13 C10 -1.3295 -0.0282 -0.1481 C.2 1 UNK -0.0586 14 C11 -0.0053 -0.6280 -0.3145 C.2 1 UNK -0.0504 15 C12 0.0542 -2.0591 -0.7977 C.3 1 UNK -0.0397 16 C13 1.1560 0.0154 -0.0646 C.2 1 UNK -0.0588 17 C14 2.5129 -0.4842 -0.1962 C.2 1 UNK -0.0613 18 C15 3.5908 0.2676 0.0880 C.2 1 UNK -0.0588 19 C16 4.9981 -0.1366 -0.0147 C.2 1 UNK -0.0488 20 C17 5.2796 -1.5474 -0.4638 C.3 1 UNK -0.0397 21 C18 5.9399 0.7689 0.3186 C.2 1 UNK -0.0364 22 C19 7.4036 0.5527 0.2815 C.2 1 UNK 0.0648 23 H -6.9645 -0.6284 1.0161 H 1 UNK 0.0274 24 H1 -6.6199 -0.2338 -0.6720 H 1 UNK 0.0274 25 H2 -5.8756 1.4512 1.6861 H 1 UNK 0.0269 26 H3 -7.2126 1.7522 0.5956 H 1 UNK 0.0269 27 H4 -5.0643 3.0123 0.1446 H 1 UNK 0.0310 28 H5 -5.8053 2.1148 -1.2099 H 1 UNK 0.0310 29 H6 -5.2724 -2.0596 -1.2781 H 1 UNK 0.0238 30 H7 -5.8333 -2.7567 0.2227 H 1 UNK 0.0238 31 H8 -4.1268 -2.7479 -0.1525 H 1 UNK 0.0238 32 H9 -4.4653 -0.1189 2.4377 H 1 UNK 0.0238 33 H10 -3.6539 -1.6102 2.0246 H 1 UNK 0.0238 34 H11 -5.3605 -1.6190 2.3998 H 1 UNK 0.0238 35 H12 -2.5050 -1.6048 -0.7143 H 1 UNK 0.0621 36 H13 -2.0780 1.6842 -1.3961 H 1 UNK 0.0275 37 H14 -2.7769 3.0733 -0.5993 H 1 UNK 0.0275 38 H15 -3.3803 2.5651 -2.1584 H 1 UNK 0.0275 39 H16 -1.3607 0.9491 0.1819 H 1 UNK 0.0620 40 H17 -0.9394 -2.4260 -0.9493 H 1 UNK 0.0278 41 H18 0.5493 -2.6624 -0.0657 H 1 UNK 0.0278 42 H19 0.5948 -2.1019 -1.7201 H 1 UNK 0.0278 43 H20 1.0670 0.9900 0.2628 H 1 UNK 0.0620 44 H21 2.6555 -1.4535 -0.5203 H 1 UNK 0.0618 45 H22 3.4096 1.2303 0.4126 H 1 UNK 0.0620 46 H23 4.3559 -2.0488 -0.6645 H 1 UNK 0.0278 47 H24 5.8081 -2.0684 0.3071 H 1 UNK 0.0278 48 H25 5.8747 -1.5267 -1.3528 H 1 UNK 0.0278 49 H26 5.6103 1.6968 0.6276 H 1 UNK 0.0638 @BOND 1 1 22 ar 2 2 22 ar 3 3 4 1 4 3 6 1 5 3 9 1 6 3 10 1 7 4 5 1 8 5 7 1 9 6 8 2 10 6 11 1 11 7 8 1 12 8 12 1 13 11 13 2 14 13 14 1 15 14 15 1 16 14 16 2 17 16 17 1 18 17 18 2 19 18 19 1 20 19 20 1 21 19 21 2 22 21 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 7 27 1 28 7 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 13 39 1 40 15 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 @MOLECULE FDBD00620 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.3768 2.6447 0.5315 Cl 1 UNK -0.0816 2 Cl1 -2.5655 2.1352 -1.7096 Cl 1 UNK -0.0816 3 Cl2 4.4341 -1.9924 -0.5213 Cl 1 UNK -0.0797 4 Cl3 -2.1941 -2.9292 1.9357 Cl 1 UNK -0.0797 5 Cl4 3.1632 2.4887 2.1192 Cl 1 UNK -0.0820 6 Cl5 -5.0678 1.1817 0.0620 Cl 1 UNK -0.0820 7 O 1.7876 -1.6200 -1.8612 O.3 1 UNK -0.5050 8 O1 -0.0191 -1.8362 0.2001 O.3 1 UNK -0.5050 9 C -0.0893 0.4134 -1.4592 C.3 1 UNK 0.0075 10 C1 1.1993 0.3778 -0.6964 C.ar 1 UNK 0.0196 11 C2 -1.2924 -0.0012 -0.6409 C.ar 1 UNK 0.0196 12 C3 2.0967 -0.6619 -0.9393 C.ar 1 UNK 0.1400 13 C4 -1.1860 -1.1291 0.1604 C.ar 1 UNK 0.1400 14 C5 1.5084 1.3607 0.2437 C.ar 1 UNK 0.0663 15 C6 -2.4694 0.7307 -0.6945 C.ar 1 UNK 0.0663 16 C7 3.3037 -0.7186 -0.2422 C.ar 1 UNK 0.0840 17 C8 -2.2807 -1.5332 0.9246 C.ar 1 UNK 0.0840 18 C9 2.7153 1.3039 0.9408 C.ar 1 UNK 0.0611 19 C10 -3.5641 0.3265 0.0696 C.ar 1 UNK 0.0611 20 C11 3.6130 0.2642 0.6978 C.ar 1 UNK -0.0200 21 C12 -3.4697 -0.8055 0.8793 C.ar 1 UNK -0.0200 22 H 0.9756 -1.5775 -2.3268 H 1 UNK 0.2922 23 H1 0.7134 -1.5607 -0.3151 H 1 UNK 0.2922 24 H2 -0.0052 -0.2488 -2.2955 H 1 UNK 0.0365 25 H3 -0.2485 1.4288 -1.7567 H 1 UNK 0.0365 26 H4 4.5059 0.2222 1.2135 H 1 UNK 0.0648 27 H5 -4.2796 -1.1045 1.4448 H 1 UNK 0.0648 @BOND 1 1 14 1 2 2 15 1 3 3 16 1 4 4 17 1 5 5 18 1 6 6 19 1 7 7 12 1 8 8 13 1 9 9 10 1 10 9 11 1 11 10 12 ar 12 10 14 ar 13 11 13 ar 14 11 15 ar 15 12 16 ar 16 13 17 ar 17 14 18 ar 18 15 19 ar 19 16 20 ar 20 17 21 ar 21 18 20 ar 22 19 21 ar 23 7 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 20 26 1 28 21 27 1 @MOLECULE FDBD00621 45 49 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.9836 0.8222 0.1157 O.3 1 UNK -0.4574 2 O1 -0.4916 3.9113 -0.3458 O.2 1 UNK -0.2915 3 O2 4.9311 -1.1179 -0.3004 O.2 1 UNK -0.2449 4 N 2.6620 3.2129 1.1588 N.4 1 UNK 0.2451 5 N1 9.4012 -1.7415 0.3053 N.4 1 UNK -0.3598 6 C 2.4543 1.7487 1.1605 C.3 1 UNK -0.0161 7 C1 3.4405 3.6252 -0.0315 C.3 1 UNK -0.0161 8 C2 1.3591 2.5393 -0.9732 C.3 1 UNK 0.0329 9 C3 1.6900 1.3026 -0.1103 C.3 1 UNK 0.0004 10 C4 2.6942 3.2286 -1.3293 C.3 1 UNK 0.0004 11 C5 3.8127 1.0244 1.2389 C.3 1 UNK 0.0277 12 C6 4.8306 2.9566 -0.0042 C.3 1 UNK 0.0277 13 C7 4.6826 1.4230 0.0281 C.3 1 UNK 0.1136 14 C8 1.3464 3.8846 1.1808 C.3 1 UNK 0.0285 15 C9 0.6204 3.4897 -0.0751 C.2 1 UNK 0.1809 16 C10 5.9606 -0.5054 -0.0604 C.2 1 UNK 0.3415 17 C11 7.2588 -1.2711 0.0384 C.3 1 UNK 0.0839 18 C12 7.4255 -2.6451 -0.1155 C.3 1 UNK 0.0136 19 C13 8.5166 -0.7210 0.3031 C.3 1 UNK 0.0167 20 C14 8.7776 -2.9076 0.0574 C.3 1 UNK 0.0473 21 C15 6.5060 -3.6583 -0.3887 C.3 1 UNK -0.0518 22 C16 9.2872 -4.2033 -0.0339 C.3 1 UNK -0.0378 23 C17 7.0093 -4.9608 -0.4818 C.3 1 UNK -0.0611 24 C18 8.3739 -5.2280 -0.3076 C.3 1 UNK -0.0598 25 H 3.1930 3.4830 1.9867 H 1 UNK 0.2044 26 H1 10.3678 -1.6455 0.4659 H 1 UNK 0.1654 27 H2 1.8674 1.4907 2.0172 H 1 UNK 0.0853 28 H3 3.5576 4.6886 -0.0134 H 1 UNK 0.0853 29 H4 0.8039 2.2762 -1.8492 H 1 UNK 0.0383 30 H5 0.7821 0.8124 0.1733 H 1 UNK 0.0327 31 H6 2.2992 0.6273 -0.6740 H 1 UNK 0.0327 32 H7 3.3017 2.5551 -1.8970 H 1 UNK 0.0327 33 H8 2.4958 4.1076 -1.9062 H 1 UNK 0.0327 34 H9 3.6532 -0.0336 1.2299 H 1 UNK 0.0356 35 H10 4.3126 1.3036 2.1428 H 1 UNK 0.0356 36 H11 5.3609 3.2790 0.8674 H 1 UNK 0.0356 37 H12 5.3704 3.2369 -0.8845 H 1 UNK 0.0356 38 H13 4.2071 1.0777 -0.8661 H 1 UNK 0.0738 39 H14 1.4779 4.9461 1.2091 H 1 UNK 0.0896 40 H15 0.7886 3.5957 2.0470 H 1 UNK 0.0896 41 H16 8.7288 0.2757 0.4659 H 1 UNK 0.0815 42 H17 5.5019 -3.4567 -0.5161 H 1 UNK 0.0624 43 H18 10.2926 -4.3974 0.0946 H 1 UNK 0.0638 44 H19 6.3629 -5.7398 -0.6827 H 1 UNK 0.0618 45 H20 8.7123 -6.2001 -0.3826 H 1 UNK 0.0618 @BOND 1 1 13 1 2 16 1 1 3 15 2 2 4 16 3 2 5 6 4 1 6 7 4 1 7 4 14 1 8 19 5 1 9 5 20 1 10 6 9 1 11 11 6 1 12 7 10 1 13 12 7 1 14 9 8 1 15 10 8 1 16 8 15 1 17 13 11 1 18 13 12 1 19 14 15 1 20 17 16 1 21 17 18 1 22 17 19 1 23 18 20 1 24 18 21 1 25 20 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 4 25 1 30 5 26 1 31 6 27 1 32 7 28 1 33 8 29 1 34 9 30 1 35 9 31 1 36 10 32 1 37 10 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 19 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 24 45 1 @MOLECULE FDBD00622 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1828 0.3367 -2.3503 Cl 1 UNK -0.0830 2 S -4.9660 -0.0390 0.3676 S.2 1 UNK -0.1009 3 O 1.4377 -2.0054 1.2016 O.3 1 UNK -0.4638 4 O1 1.7297 -2.8681 -0.9149 O.2 1 UNK -0.2440 5 N -0.5596 -0.5183 -0.1523 N.4 1 UNK 0.2522 6 C -1.3355 -1.6995 -0.5849 C.3 1 UNK -0.0259 7 C1 -1.1631 0.7407 -0.6443 C.3 1 UNK -0.0040 8 C2 0.8271 -0.6203 -0.6073 C.3 1 UNK 0.1052 9 C3 -2.7334 -1.7163 0.0654 C.3 1 UNK 0.0194 10 C4 -2.6173 0.7905 -0.2831 C.ar 1 UNK 0.0075 11 C5 -3.3340 -0.3502 0.0158 C.ar 1 UNK 0.0030 12 C6 1.6613 0.5352 -0.0976 C.ar 1 UNK 0.0294 13 C7 -3.4470 1.9502 -0.2263 C.ar 1 UNK -0.0462 14 C8 1.3779 -1.9665 -0.1649 C.2 1 UNK 0.3606 15 C9 -4.7467 1.6422 0.1174 C.ar 1 UNK -0.0236 16 C10 2.7346 1.0167 -0.8286 C.ar 1 UNK 0.0500 17 C11 1.3124 1.0911 1.1231 C.ar 1 UNK -0.0513 18 C12 3.4800 2.0831 -0.3260 C.ar 1 UNK -0.0429 19 C13 2.0580 2.1576 1.6256 C.ar 1 UNK -0.0612 20 C14 3.1418 2.6536 0.9012 C.ar 1 UNK -0.0604 21 C15 1.9593 -3.2141 1.7629 C.3 1 UNK 0.0819 22 H -0.5761 -0.4982 0.8674 H 1 UNK 0.2049 23 H1 -0.8081 -2.5864 -0.3019 H 1 UNK 0.0818 24 H2 -1.4562 -1.6554 -1.6472 H 1 UNK 0.0818 25 H3 -1.0608 0.7901 -1.7083 H 1 UNK 0.0868 26 H4 -0.6611 1.5701 -0.1914 H 1 UNK 0.0868 27 H5 0.8662 -0.5608 -1.6749 H 1 UNK 0.1024 28 H6 -2.6465 -2.0287 1.0851 H 1 UNK 0.0370 29 H7 -3.3623 -2.3970 -0.4694 H 1 UNK 0.0370 30 H8 -3.1135 2.9075 -0.4198 H 1 UNK 0.0627 31 H9 -5.4990 2.3421 0.2127 H 1 UNK 0.0693 32 H10 0.5095 0.7199 1.6547 H 1 UNK 0.0623 33 H11 4.2818 2.4501 -0.8621 H 1 UNK 0.0632 34 H12 1.8077 2.5797 2.5335 H 1 UNK 0.0618 35 H13 3.6934 3.4426 1.2731 H 1 UNK 0.0618 36 H14 1.9622 -3.1394 2.8303 H 1 UNK 0.0661 37 H15 2.9589 -3.3674 1.4133 H 1 UNK 0.0661 38 H16 1.3467 -4.0392 1.4648 H 1 UNK 0.0661 @BOND 1 1 16 1 2 2 11 ar 3 2 15 ar 4 3 14 1 5 3 21 1 6 4 14 2 7 5 6 1 8 5 7 1 9 5 8 1 10 6 9 1 11 7 10 1 12 8 12 1 13 8 14 1 14 9 11 1 15 10 11 ar 16 10 13 ar 17 12 16 ar 18 12 17 ar 19 13 15 ar 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 19 20 ar 24 5 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 15 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 21 38 1 @MOLECULE FDBD00623 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.5368 -0.6895 -0.2446 C.ar 1 UNK -0.0061 2 C1 -2.5527 0.6908 -0.4732 C.ar 1 UNK 0.0098 3 C2 2.0436 -0.7173 1.4051 C.3 1 UNK 0.0499 4 C3 2.0928 0.8175 1.5279 C.3 1 UNK 0.1491 5 C4 0.6680 -1.1896 1.9147 C.3 1 UNK -0.0314 6 C5 0.9822 1.4512 0.7337 C.2 1 UNK 0.1939 7 C6 -0.5349 -0.4473 1.2836 C.3 1 UNK 0.0199 8 C7 -0.2221 0.8740 0.6199 C.2 1 UNK -0.0078 9 C8 -1.3125 1.4983 -0.1595 C.2 1 UNK -0.1226 10 C9 -1.2610 -1.3643 0.2687 C.3 1 UNK 0.0956 11 C10 2.2816 -1.1501 -0.0632 C.3 1 UNK 0.0554 12 C11 3.4196 1.2812 0.9933 C.2 1 UNK -0.0829 13 O 1.9479 1.1992 2.9006 O.3 1 UNK -0.3765 14 C12 3.4044 -0.4101 -0.7509 C.2 1 UNK 0.2382 15 N 2.5163 -2.6034 -0.2021 N.4 1 UNK 0.2394 16 O1 1.2163 2.5657 0.1547 O.2 1 UNK -0.2890 17 C13 3.9510 0.7137 -0.2625 C.1 1 UNK -0.1213 18 O2 4.0462 2.1293 1.6078 O.3 1 UNK -0.8242 19 O3 3.8373 -0.9120 -1.8425 O.2 1 UNK -0.2782 20 C14 1.4035 -3.4447 0.2618 C.3 1 UNK -0.0426 21 C15 3.7763 -3.0554 0.4102 C.3 1 UNK -0.0426 22 C16 5.0707 1.3998 -0.9489 C.2 1 UNK -0.0493 23 O4 -1.2241 2.6525 -0.5464 O.3 1 UNK -0.8283 24 N1 5.6321 0.8594 -2.0460 N.pl3 1 UNK -0.3682 25 O5 5.4810 2.4626 -0.5118 O.3 1 UNK -0.8122 26 C17 -3.6832 -1.4501 -0.4926 C.ar 1 UNK -0.0551 27 C18 -3.7062 1.2955 -0.9867 C.ar 1 UNK 0.1234 28 C19 -4.8364 -0.8459 -0.9972 C.ar 1 UNK -0.0579 29 C20 -4.8418 0.5268 -1.2531 C.ar 1 UNK -0.0196 30 O6 -3.7344 2.6634 -1.2337 O.3 1 UNK -0.5062 31 O7 -0.4239 -1.5967 -0.8671 O.3 1 UNK -0.3836 32 C21 -1.5997 -2.7181 0.9285 C.3 1 UNK -0.0313 33 H 2.8169 -1.1662 1.9929 H 1 UNK 0.0396 34 H1 0.6344 -1.0421 2.9739 H 1 UNK 0.0278 35 H2 0.5743 -2.2180 1.6346 H 1 UNK 0.0278 36 H3 -1.1606 -0.2075 2.1178 H 1 UNK 0.0381 37 H4 1.3657 -0.8888 -0.5509 H 1 UNK 0.0946 38 H5 1.0888 0.8941 3.2321 H 1 UNK 0.2112 39 H6 2.5893 -2.7300 -1.2116 H 1 UNK 0.2035 40 H7 1.2941 -3.3392 1.3210 H 1 UNK 0.0778 41 H8 1.6070 -4.4680 0.0244 H 1 UNK 0.0778 42 H9 0.4995 -3.1392 -0.2223 H 1 UNK 0.0778 43 H10 3.7217 -2.9313 1.4716 H 1 UNK 0.0778 44 H11 4.5885 -2.4753 0.0246 H 1 UNK 0.0778 45 H12 3.9346 -4.0882 0.1796 H 1 UNK 0.0778 46 H13 5.2999 0.0018 -2.3974 H 1 UNK 0.1414 47 H14 6.3750 1.3216 -2.4973 H 1 UNK 0.1414 48 H15 -3.6771 -2.4642 -0.3016 H 1 UNK 0.0621 49 H16 -5.6804 -1.4109 -1.1801 H 1 UNK 0.0619 50 H17 -5.6871 0.9747 -1.6401 H 1 UNK 0.0654 51 H18 -2.9774 3.1869 -1.0580 H 1 UNK 0.2922 52 H19 -0.2067 -0.7499 -1.2873 H 1 UNK 0.2106 53 H20 -2.2263 -2.5530 1.7800 H 1 UNK 0.0261 54 H21 -0.6960 -3.1997 1.2388 H 1 UNK 0.0261 55 H22 -2.1116 -3.3400 0.2241 H 1 UNK 0.0261 @BOND 1 2 1 ar 2 1 26 ar 3 2 27 ar 4 4 3 1 5 5 3 1 6 3 11 1 7 6 4 1 8 4 12 1 9 4 13 1 10 7 5 1 11 8 6 0 12 6 16 2 13 8 7 1 14 7 10 1 15 9 8 2 16 9 2 1 17 9 23 0 18 10 1 1 19 10 31 1 20 10 32 1 21 11 14 1 22 11 15 1 23 12 17 2 24 12 18 0 25 14 17 0 26 14 19 2 27 15 20 1 28 15 21 1 29 17 22 2 30 22 24 1 31 22 25 0 32 26 28 ar 33 27 29 ar 34 27 30 1 35 28 29 ar 36 3 33 1 37 5 34 1 38 5 35 1 39 7 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 31 52 1 56 32 53 1 57 32 54 1 58 32 55 1 @MOLECULE FDBD00624 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.5934 -0.4784 1.7576 S.3 1 UNK -0.1184 2 O -4.5467 -1.8518 -0.1020 O.2 1 UNK -0.2748 3 O1 -4.9522 1.1525 -2.1140 O.3 1 UNK -0.3912 4 O2 -1.6590 -2.9027 -1.2660 O.co2 1 UNK -0.5433 5 O3 -0.7025 -3.2220 0.7867 O.co2 1 UNK -0.5433 6 O4 4.6076 -1.2324 0.2465 O.2 1 UNK -0.2694 7 N -2.6262 -0.5270 -0.4467 N.am 1 UNK -0.2642 8 N1 3.0754 1.2146 -0.8570 N.4 1 UNK 0.2366 9 N2 6.0869 0.2748 -0.7246 N.am 1 UNK -0.3030 10 C -2.7007 0.9181 -0.1491 C.3 1 UNK 0.0517 11 C1 -4.2193 0.6732 0.1189 C.3 1 UNK 0.0811 12 C2 -1.5694 1.1446 0.8759 C.3 1 UNK 0.0089 13 C3 -3.9289 -0.8138 -0.1777 C.2 1 UNK 0.2275 14 C4 -0.8604 -0.1985 0.8856 C.2 1 UNK 0.0136 15 C5 -1.5327 -1.0893 0.1440 C.2 1 UNK 0.0687 16 C6 -5.3033 1.2803 -0.7353 C.3 1 UNK 0.0653 17 C7 -2.0464 1.6108 2.2416 C.3 1 UNK -0.0561 18 C8 1.6823 0.7284 0.9570 C.3 1 UNK 0.0551 19 C9 3.1078 0.7057 1.4995 C.3 1 UNK 0.0160 20 C10 -5.5033 2.7571 -0.4104 C.3 1 UNK -0.0382 21 C11 1.8617 0.4533 -0.5247 C.3 1 UNK -0.0203 22 C12 3.9787 1.0406 0.2898 C.3 1 UNK 0.0563 23 C13 -1.2422 -2.5070 -0.0430 C.2 1 UNK 0.0867 24 C14 4.9113 -0.0763 -0.0602 C.2 1 UNK 0.2633 25 C15 7.0814 -0.7128 -1.1238 C.3 1 UNK 0.0030 26 C16 6.4066 1.6580 -1.0685 C.3 1 UNK 0.0030 27 H -4.8231 0.2155 -2.3293 H 1 UNK 0.2098 28 H1 2.8520 2.2012 -0.9876 H 1 UNK 0.2022 29 H2 3.5001 0.8872 -1.7246 H 1 UNK 0.2022 30 H3 -2.5306 1.8071 -0.7197 H 1 UNK 0.0519 31 H4 -4.6466 1.0637 1.0188 H 1 UNK 0.0438 32 H5 -0.9220 1.9530 0.6072 H 1 UNK 0.0370 33 H6 -6.2156 0.7593 -0.5322 H 1 UNK 0.0598 34 H7 -2.7201 0.8869 2.6503 H 1 UNK 0.0236 35 H8 -2.5493 2.5500 2.1423 H 1 UNK 0.0236 36 H9 -1.2056 1.7237 2.8937 H 1 UNK 0.0236 37 H10 1.1939 1.6606 1.1503 H 1 UNK 0.0470 38 H11 3.3510 -0.2623 1.8851 H 1 UNK 0.0338 39 H12 3.2485 1.3936 2.3069 H 1 UNK 0.0338 40 H13 -4.5980 3.2918 -0.6089 H 1 UNK 0.0255 41 H14 -5.7611 2.8633 0.6226 H 1 UNK 0.0255 42 H15 -6.2912 3.1522 -1.0170 H 1 UNK 0.0255 43 H16 2.0008 -0.5917 -0.7079 H 1 UNK 0.0825 44 H17 1.0128 0.7350 -1.1120 H 1 UNK 0.0825 45 H18 4.5561 1.9120 0.5183 H 1 UNK 0.0950 46 H19 6.7546 -1.6878 -0.8279 H 1 UNK 0.0428 47 H20 8.0148 -0.4905 -0.6503 H 1 UNK 0.0428 48 H21 7.2049 -0.6852 -2.1863 H 1 UNK 0.0428 49 H22 5.6185 2.2999 -0.7343 H 1 UNK 0.0428 50 H23 6.5128 1.7463 -2.1295 H 1 UNK 0.0428 51 H24 7.3227 1.9410 -0.5936 H 1 UNK 0.0428 @BOND 1 1 14 1 2 1 18 1 3 2 13 2 4 3 16 1 5 4 23 ar 6 5 23 ar 7 6 24 2 8 7 10 1 9 7 13 am 10 7 15 1 11 8 21 1 12 8 22 1 13 9 24 am 14 9 25 1 15 9 26 1 16 10 11 1 17 10 12 1 18 11 13 1 19 11 16 1 20 12 14 1 21 12 17 1 22 14 15 2 23 15 23 1 24 16 20 1 25 18 19 1 26 18 21 1 27 19 22 1 28 22 24 1 29 3 27 1 30 8 28 1 31 8 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 @MOLECULE FDBD00626 82 88 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3607 1.4076 0.8130 O.3 1 UNK -0.4114 2 O1 -9.1779 -1.0186 0.1350 O.3 1 UNK -0.4573 3 O2 3.4578 1.5103 -1.4979 O.2 1 UNK -0.2258 4 O3 -7.5350 2.0645 0.7316 O.3 1 UNK -0.3732 5 O4 -5.7444 -3.4734 -0.1786 O.2 1 UNK -0.2143 6 O5 -9.9295 0.9674 0.8629 O.2 1 UNK -0.2472 7 N 9.1002 -0.5138 -0.1022 N.4 1 UNK 0.2375 8 N1 5.4200 1.5562 -0.2520 N.am 1 UNK -0.2667 9 N2 -4.3488 -1.6440 0.0496 N.ar 1 UNK -0.1253 10 N3 -2.1883 1.2165 0.3566 N.ar 1 UNK -0.2402 11 C 8.1394 0.5891 -0.1038 C.3 1 UNK -0.0180 12 C1 7.1724 0.4460 1.0789 C.3 1 UNK 0.0063 13 C2 7.3664 0.6111 -1.4292 C.3 1 UNK 0.0063 14 C3 10.0314 -0.3858 -1.2320 C.3 1 UNK -0.0316 15 C4 9.8212 -0.5655 1.1773 C.3 1 UNK -0.0316 16 C5 6.1016 1.5357 1.0463 C.3 1 UNK 0.0229 17 C6 6.2929 1.6977 -1.4171 C.3 1 UNK 0.0229 18 C7 11.0127 -1.5582 -1.2736 C.3 1 UNK -0.0123 19 C8 10.7956 -1.7440 1.2145 C.3 1 UNK -0.0123 20 C9 11.7695 -1.6951 0.0427 C.3 1 UNK -0.0434 21 C10 4.0322 1.4934 -0.4098 C.2 1 UNK 0.4082 22 C11 -4.1798 -0.2713 0.1284 C.ar 1 UNK 0.2307 23 C12 -2.0873 -1.2088 0.2523 C.ar 1 UNK 0.0522 24 C13 -3.0494 -2.3433 0.1228 C.3 1 UNK 0.1758 25 C14 -6.5596 0.0170 -0.0518 C.ar 1 UNK 0.0171 26 C15 -7.7345 0.9513 -0.1429 C.3 1 UNK 0.1880 27 C16 -2.7563 0.0069 0.2546 C.ar 1 UNK 0.1443 28 C17 -6.7497 -1.3115 -0.1446 C.ar 1 UNK 0.1103 29 C18 -0.7171 -1.2025 0.3628 C.ar 1 UNK -0.0269 30 C19 -5.2188 0.5662 0.0792 C.ar 1 UNK 0.0185 31 C20 -5.5795 -2.2587 -0.0929 C.ar 1 UNK 0.4157 32 C21 -0.0654 0.0371 0.4728 C.ar 1 UNK 0.0075 33 C22 -7.9333 1.4701 -1.5691 C.3 1 UNK -0.0120 34 C23 -8.1146 -1.8852 -0.3175 C.3 1 UNK 0.1275 35 C24 -0.8441 1.2291 0.4654 C.ar 1 UNK 0.0724 36 C25 -9.0291 0.3104 0.3435 C.2 1 UNK 0.3441 37 C26 0.0161 -2.5036 0.3615 C.3 1 UNK -0.0294 38 C27 1.9683 1.3426 0.6977 C.ar 1 UNK 0.1339 39 C28 1.3317 0.1094 0.5889 C.ar 1 UNK -0.0097 40 C29 -0.1768 2.4446 0.5756 C.ar 1 UNK -0.0322 41 C30 1.2139 2.5096 0.6912 C.ar 1 UNK -0.0171 42 C31 -9.0986 2.4357 -1.6451 C.3 1 UNK -0.0618 43 C32 0.4136 -2.9424 -1.0447 C.3 1 UNK -0.0612 44 H -6.7206 2.5290 0.4830 H 1 UNK 0.2113 45 H1 8.5915 -1.3910 -0.2120 H 1 UNK 0.2036 46 H2 8.6688 1.5134 -0.0019 H 1 UNK 0.0852 47 H3 7.7234 0.5243 1.9928 H 1 UNK 0.0335 48 H4 6.6907 -0.5071 1.0118 H 1 UNK 0.0335 49 H5 6.9000 -0.3403 -1.5784 H 1 UNK 0.0335 50 H6 8.0540 0.8192 -2.2222 H 1 UNK 0.0335 51 H7 10.5812 0.5264 -1.1298 H 1 UNK 0.0814 52 H8 9.4653 -0.3846 -2.1400 H 1 UNK 0.0814 53 H9 9.1136 -0.6721 1.9728 H 1 UNK 0.0814 54 H10 10.3798 0.3403 1.2889 H 1 UNK 0.0814 55 H11 5.3837 1.3455 1.8166 H 1 UNK 0.0467 56 H12 6.5720 2.4840 1.2021 H 1 UNK 0.0467 57 H13 6.7658 2.6570 -1.3861 H 1 UNK 0.0467 58 H14 5.6996 1.6019 -2.3024 H 1 UNK 0.0467 59 H15 11.7153 -1.3966 -2.0643 H 1 UNK 0.0317 60 H16 10.4570 -2.4576 -1.4384 H 1 UNK 0.0317 61 H17 10.2399 -2.6572 1.1679 H 1 UNK 0.0317 62 H18 11.3578 -1.6887 2.1232 H 1 UNK 0.0317 63 H19 12.4229 -0.8562 0.1624 H 1 UNK 0.0269 64 H20 12.3354 -2.6030 0.0243 H 1 UNK 0.0269 65 H21 -2.8634 -2.9102 -0.7654 H 1 UNK 0.1080 66 H22 -2.9876 -3.0521 0.9220 H 1 UNK 0.1080 67 H23 -5.0730 1.5864 0.1332 H 1 UNK 0.0688 68 H24 -8.1243 0.6412 -2.2183 H 1 UNK 0.0299 69 H25 -7.0455 1.9873 -1.8676 H 1 UNK 0.0299 70 H26 -8.2652 -2.0878 -1.3573 H 1 UNK 0.0752 71 H27 -8.1577 -2.7685 0.2849 H 1 UNK 0.0752 72 H28 -0.6140 -3.2542 0.7910 H 1 UNK 0.0311 73 H29 0.9132 -2.3745 0.9302 H 1 UNK 0.0311 74 H30 1.8909 -0.7579 0.5936 H 1 UNK 0.0661 75 H31 -0.7228 3.3204 0.5719 H 1 UNK 0.0640 76 H32 1.6818 3.4259 0.7719 H 1 UNK 0.0655 77 H33 -9.9967 1.9348 -1.3495 H 1 UNK 0.0231 78 H34 -9.2024 2.7912 -2.6490 H 1 UNK 0.0231 79 H35 -8.9196 3.2630 -0.9905 H 1 UNK 0.0231 80 H36 -0.4664 -3.0795 -1.6377 H 1 UNK 0.0233 81 H37 0.9548 -3.8639 -0.9912 H 1 UNK 0.0233 82 H38 1.0313 -2.1915 -1.4914 H 1 UNK 0.0233 @BOND 1 1 21 1 2 1 38 1 3 2 34 1 4 2 36 1 5 3 21 2 6 4 26 1 7 5 31 2 8 6 36 2 9 7 11 1 10 7 14 1 11 7 15 1 12 8 16 1 13 8 17 1 14 8 21 am 15 9 22 ar 16 9 24 1 17 9 31 ar 18 10 27 ar 19 10 35 ar 20 11 12 1 21 11 13 1 22 12 16 1 23 13 17 1 24 14 18 1 25 15 19 1 26 18 20 1 27 19 20 1 28 22 27 1 29 22 30 ar 30 23 24 1 31 23 27 ar 32 23 29 ar 33 25 26 1 34 25 28 ar 35 25 30 ar 36 26 33 1 37 26 36 1 38 28 31 ar 39 28 34 1 40 29 32 ar 41 29 37 1 42 32 35 ar 43 32 39 ar 44 33 42 1 45 35 40 ar 46 37 43 1 47 38 39 ar 48 38 41 ar 49 40 41 ar 50 4 44 1 51 7 45 1 52 11 46 1 53 12 47 1 54 12 48 1 55 13 49 1 56 13 50 1 57 14 51 1 58 14 52 1 59 15 53 1 60 15 54 1 61 16 55 1 62 16 56 1 63 17 57 1 64 17 58 1 65 18 59 1 66 18 60 1 67 19 61 1 68 19 62 1 69 20 63 1 70 20 64 1 71 24 65 1 72 24 66 1 73 30 67 1 74 33 68 1 75 33 69 1 76 34 70 1 77 34 71 1 78 37 72 1 79 37 73 1 80 39 74 1 81 40 75 1 82 41 76 1 83 42 77 1 84 42 78 1 85 42 79 1 86 43 80 1 87 43 81 1 88 43 82 1 @MOLECULE FDBD00627 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2486 -0.8433 0.0002 S.2 1 UNK 0.1030 2 N 0.0190 0.7909 -0.0003 N.ar 1 UNK -0.1075 3 N1 0.4221 -1.4165 0.0000 N.ar 1 UNK -0.1177 4 C -0.6323 -0.4711 -0.0004 C.ar 1 UNK 0.4824 5 C1 1.3831 0.5701 0.0001 C.ar 1 UNK 0.2332 6 C2 -0.5619 2.1175 0.0002 C.3 1 UNK 0.1407 7 C3 1.6186 -0.7476 0.0002 C.ar 1 UNK 0.2319 8 H 0.3134 -2.3950 0.0001 H 1 UNK 0.4505 9 H1 2.1068 1.3058 0.0003 H 1 UNK 0.1435 10 H2 -1.6291 2.0396 -0.0002 H 1 UNK 0.0989 11 H3 -0.2426 2.6470 -0.8730 H 1 UNK 0.0989 12 H4 -0.2433 2.6461 0.8743 H 1 UNK 0.0989 13 H5 2.5514 -1.1891 0.0004 H 1 UNK 0.1434 @BOND 1 1 4 2 2 2 4 ar 3 2 5 ar 4 2 6 1 5 3 4 ar 6 3 7 ar 7 5 7 ar 8 3 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBD00628 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.4327 -0.0891 -1.8562 Cl 1 UNK -0.1139 2 Cl1 -6.0026 -2.4613 -0.6598 Cl 1 UNK -0.1173 3 O -3.1236 0.1944 -1.7962 O.3 1 UNK -0.3802 4 O1 0.3004 -2.1106 1.4317 O.3 1 UNK -0.3900 5 O2 -5.2764 0.1176 0.6080 O.2 1 UNK -0.2931 6 O3 6.3576 -0.1346 -1.4119 O.2 1 UNK -0.2879 7 C -1.8151 -0.1484 0.2838 C.3 1 UNK 0.0094 8 C1 -0.9150 1.0752 -0.0055 C.3 1 UNK -0.0276 9 C2 0.5048 0.9341 0.5703 C.3 1 UNK -0.0147 10 C3 1.2280 -0.3402 -0.0233 C.3 1 UNK 0.0864 11 C4 -3.1316 0.3509 -0.3824 C.3 1 UNK 0.1329 12 C5 -1.7742 2.2635 0.4265 C.3 1 UNK -0.0437 13 C6 -1.1526 -1.3868 -0.3596 C.3 1 UNK -0.0164 14 C7 -3.2245 1.8436 0.0626 C.3 1 UNK -0.0072 15 C8 0.3120 -1.6089 0.1007 C.3 1 UNK 0.0762 16 C9 2.6956 -0.4819 0.5920 C.3 1 UNK 0.0294 17 C10 1.3294 2.2212 0.3741 C.3 1 UNK -0.0445 18 C11 -2.0548 -0.3927 1.8015 C.3 1 UNK -0.0562 19 C12 2.7503 2.0834 0.9160 C.3 1 UNK -0.0301 20 C13 3.4340 0.8494 0.3803 C.2 1 UNK -0.0545 21 C14 -4.3516 -0.4270 0.0071 C.2 1 UNK 0.1798 22 C15 -3.8502 2.7816 -0.9656 C.3 1 UNK -0.0594 23 C16 2.7246 -0.7719 2.1147 C.3 1 UNK -0.0506 24 C17 3.4491 -1.6448 -0.0427 C.2 1 UNK -0.0688 25 C18 4.6066 0.9509 -0.2655 C.2 1 UNK -0.0148 26 C19 -4.3515 -1.8871 -0.3837 C.3 1 UNK 0.0838 27 C20 4.6174 -1.5446 -0.6846 C.2 1 UNK -0.0180 28 C21 5.2814 -0.2358 -0.8323 C.2 1 UNK 0.1787 29 H -2.3620 0.6652 -2.1693 H 1 UNK 0.2108 30 H1 1.2118 -2.2538 1.7312 H 1 UNK 0.2099 31 H2 -0.6455 1.2039 -1.0330 H 1 UNK 0.0310 32 H3 0.4208 0.7885 1.6270 H 1 UNK 0.0322 33 H4 -1.4915 3.1482 -0.1048 H 1 UNK 0.0272 34 H5 -1.6638 2.4901 1.4664 H 1 UNK 0.0272 35 H6 -1.1592 -1.2617 -1.4222 H 1 UNK 0.0297 36 H7 -1.7149 -2.2431 -0.0505 H 1 UNK 0.0297 37 H8 -3.8934 1.9257 0.8937 H 1 UNK 0.0330 38 H9 0.7510 -2.3216 -0.5659 H 1 UNK 0.0611 39 H10 0.8417 3.0244 0.8859 H 1 UNK 0.0272 40 H11 1.3954 2.4124 -0.6766 H 1 UNK 0.0272 41 H12 -2.5135 0.4719 2.2338 H 1 UNK 0.0236 42 H13 -1.1186 -0.5791 2.2850 H 1 UNK 0.0236 43 H14 -2.6971 -1.2389 1.9295 H 1 UNK 0.0236 44 H15 2.7100 2.0219 1.9835 H 1 UNK 0.0310 45 H16 3.3116 2.9387 0.6025 H 1 UNK 0.0310 46 H17 -3.2567 2.7818 -1.8559 H 1 UNK 0.0233 47 H18 -3.8925 3.7729 -0.5649 H 1 UNK 0.0233 48 H19 -4.8402 2.4479 -1.1969 H 1 UNK 0.0233 49 H20 2.2102 0.0081 2.6362 H 1 UNK 0.0242 50 H21 3.7397 -0.8159 2.4501 H 1 UNK 0.0242 51 H22 2.2439 -1.7080 2.3087 H 1 UNK 0.0242 52 H23 3.0243 -2.5826 0.0286 H 1 UNK 0.0582 53 H24 5.0469 1.8786 -0.3685 H 1 UNK 0.0656 54 H25 -3.7821 -2.0104 -1.2812 H 1 UNK 0.0509 55 H26 -3.9181 -2.4561 0.4122 H 1 UNK 0.0509 56 H27 5.0583 -2.3898 -1.0800 H 1 UNK 0.0653 @BOND 1 1 10 1 2 2 26 1 3 3 11 1 4 4 15 1 5 5 21 2 6 6 28 2 7 7 8 1 8 7 11 1 9 7 13 1 10 7 18 1 11 8 9 1 12 8 12 1 13 9 10 1 14 9 17 1 15 10 15 1 16 10 16 1 17 11 14 1 18 11 21 1 19 12 14 1 20 13 15 1 21 14 22 1 22 16 20 1 23 16 23 1 24 16 24 1 25 17 19 1 26 19 20 1 27 20 25 2 28 21 26 1 29 24 27 2 30 25 28 1 31 27 28 1 32 3 29 1 33 4 30 1 34 8 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 56 1 @MOLECULE FDBD00629 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4221 1.3118 1.4219 O.co2 1 UNK -0.5439 2 O1 -2.7578 1.7878 -0.3379 O.co2 1 UNK -0.5439 3 O2 4.2862 0.5109 0.4964 O.3 1 UNK -0.5068 4 N -3.3727 -0.9120 -0.5794 N.4 1 UNK 0.2271 5 C -2.0706 -0.5316 -0.0113 C.3 1 UNK 0.0279 6 C1 -0.9664 -0.8518 -1.0477 C.3 1 UNK 0.0235 7 C2 0.4417 -0.4863 -0.6334 C.ar 1 UNK -0.0412 8 C3 -1.9035 -1.3519 1.2774 C.3 1 UNK -0.0130 9 C4 -2.1364 0.9617 0.3212 C.2 1 UNK 0.0926 10 C5 0.9308 0.7724 -0.9373 C.ar 1 UNK -0.0549 11 C6 1.2115 -1.4191 0.0403 C.ar 1 UNK -0.0549 12 C7 2.2297 1.1089 -0.5558 C.ar 1 UNK -0.0199 13 C8 2.5103 -1.0825 0.4219 C.ar 1 UNK -0.0199 14 C9 3.0194 0.1814 0.1237 C.ar 1 UNK 0.1169 15 H 4.6277 1.3601 0.2958 H 1 UNK 0.2921 16 H1 -3.3646 -1.9047 -0.8135 H 1 UNK 0.2003 17 H2 -3.5486 -0.3653 -1.4224 H 1 UNK 0.2003 18 H3 -4.1080 -0.7298 0.1037 H 1 UNK 0.2003 19 H4 -1.1941 -0.3189 -1.9472 H 1 UNK 0.0375 20 H5 -0.9717 -1.9155 -1.1632 H 1 UNK 0.0375 21 H6 -1.8586 -2.3929 1.0342 H 1 UNK 0.0291 22 H7 -2.7362 -1.1724 1.9249 H 1 UNK 0.0291 23 H8 -0.9993 -1.0615 1.7703 H 1 UNK 0.0291 24 H9 0.3414 1.4540 -1.4403 H 1 UNK 0.0621 25 H10 0.8289 -2.3526 0.2577 H 1 UNK 0.0621 26 H11 2.6064 2.0441 -0.7763 H 1 UNK 0.0654 27 H12 3.0945 -1.7686 0.9249 H 1 UNK 0.0654 @BOND 1 1 9 ar 2 2 9 ar 3 3 14 1 4 4 5 1 5 5 6 1 6 5 8 1 7 5 9 1 8 6 7 1 9 7 10 ar 10 7 11 ar 11 10 12 ar 12 11 13 ar 13 12 14 ar 14 13 14 ar 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 @MOLECULE FDBD00630 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5983 1.0573 0.9895 O.2 1 UNK -0.4725 2 O1 2.7283 1.1491 -1.5246 O.2 1 UNK -0.2753 3 O2 0.6612 -2.9572 -0.8660 O.co2 1 UNK -0.5474 4 O3 0.4364 -2.3130 1.3090 O.co2 1 UNK -0.5474 5 O4 -3.9649 1.0938 -0.9074 O.3 1 UNK -0.3909 6 N 1.4226 0.1365 0.1606 N.am 1 UNK -0.2502 7 C 0.8386 1.0226 1.1708 C.3 1 UNK 0.1783 8 C1 0.3967 -0.6647 -0.4520 C.3 1 UNK 0.1257 9 C2 1.7014 2.1539 0.5837 C.3 1 UNK 0.0786 10 C3 2.1240 1.1207 -0.4765 C.2 1 UNK 0.2243 11 C4 -0.8449 0.0274 0.0612 C.2 1 UNK 0.1246 12 C5 0.4947 -2.0410 0.1190 C.2 1 UNK 0.0698 13 C6 -2.0912 -0.2406 -0.3438 C.2 1 UNK -0.0190 14 C7 -3.3048 0.4553 0.1765 C.3 1 UNK 0.0658 15 H -4.7562 1.5499 -0.5806 H 1 UNK 0.2098 16 H1 0.8676 0.8858 2.2316 H 1 UNK 0.0957 17 H2 0.4365 -0.7512 -1.5178 H 1 UNK 0.0645 18 H3 2.4897 2.4993 1.2195 H 1 UNK 0.0412 19 H4 1.3022 3.1135 0.3295 H 1 UNK 0.0412 20 H5 -2.2216 -0.9728 -1.0593 H 1 UNK 0.0628 21 H6 -3.9623 -0.2576 0.6286 H 1 UNK 0.0602 22 H7 -3.0218 1.1818 0.9093 H 1 UNK 0.0602 @BOND 1 1 7 1 2 1 11 1 3 2 10 2 4 3 12 ar 5 4 12 ar 6 5 14 1 7 6 7 1 8 6 8 1 9 6 10 am 10 7 9 1 11 8 11 1 12 8 12 1 13 9 10 1 14 11 13 2 15 13 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 13 20 1 22 14 21 1 23 14 22 1 @MOLECULE FDBD00631 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6949 1.1647 1.9609 O.3 1 UNK -0.4867 2 O1 -5.1463 2.1402 -1.5223 O.co2 1 UNK -0.5495 3 O2 -4.1746 0.9191 0.1266 O.co2 1 UNK -0.5495 4 N -2.6979 -3.3388 0.7063 N.4 1 UNK 0.2311 5 C 1.1611 -0.4826 -0.2606 C.2 1 UNK -0.0106 6 C1 0.3048 0.6801 0.0655 C.ar 1 UNK 0.0244 7 C2 2.6419 -0.4115 -0.4243 C.ar 1 UNK -0.0111 8 C3 3.4384 0.5022 0.3022 C.ar 1 UNK -0.0027 9 C4 0.6038 1.4634 1.1857 C.ar 1 UNK 0.1287 10 C5 -0.9319 -1.8576 -0.1272 C.3 1 UNK 0.0065 11 C6 0.5447 -1.6814 -0.2824 C.2 1 UNK -0.0706 12 C7 2.8966 1.5330 1.2744 C.3 1 UNK 0.1152 13 C8 -1.2559 -3.1915 0.5446 C.3 1 UNK -0.0289 14 C9 -0.8168 1.0154 -0.7059 C.ar 1 UNK -0.0470 15 C10 -1.6289 2.0923 -0.3407 C.ar 1 UNK -0.0411 16 C11 3.2755 -1.2479 -1.3687 C.ar 1 UNK -0.0537 17 C12 -0.2170 2.5243 1.5698 C.ar 1 UNK -0.0190 18 C13 4.8300 0.5343 0.0726 C.ar 1 UNK -0.0548 19 C14 -1.3331 2.8407 0.7987 C.ar 1 UNK -0.0547 20 C15 -2.8089 2.4556 -1.1791 C.3 1 UNK 0.0121 21 C16 4.6555 -1.2081 -1.5715 C.ar 1 UNK -0.0612 22 C17 5.4346 -0.3186 -0.8472 C.ar 1 UNK -0.0614 23 C18 -3.0142 -4.5973 1.3837 C.3 1 UNK -0.0433 24 C19 -3.3709 -3.2779 -0.5922 C.3 1 UNK -0.0433 25 C20 -4.0853 1.7477 -0.7691 C.2 1 UNK 0.0460 26 H -3.0345 -2.5671 1.2822 H 1 UNK 0.2028 27 H1 -1.3910 -1.8316 -1.0934 H 1 UNK 0.0359 28 H2 -1.3073 -1.0661 0.4872 H 1 UNK 0.0359 29 H3 1.1247 -2.5249 -0.4136 H 1 UNK 0.0580 30 H4 3.6512 1.7209 2.0094 H 1 UNK 0.0748 31 H5 2.6455 2.3890 0.6835 H 1 UNK 0.0748 32 H6 -0.8850 -3.9914 -0.0615 H 1 UNK 0.0817 33 H7 -0.7927 -3.2176 1.5088 H 1 UNK 0.0817 34 H8 -1.0439 0.4639 -1.5481 H 1 UNK 0.0628 35 H9 2.7041 -1.9049 -1.9227 H 1 UNK 0.0624 36 H10 0.0010 3.0701 2.4181 H 1 UNK 0.0654 37 H11 5.4128 1.2047 0.5979 H 1 UNK 0.0622 38 H12 -1.9413 3.6289 1.0704 H 1 UNK 0.0622 39 H13 -2.5927 2.2015 -2.1958 H 1 UNK 0.0373 40 H14 -2.9758 3.5044 -1.0486 H 1 UNK 0.0373 41 H15 5.0954 -1.8394 -2.2592 H 1 UNK 0.0618 42 H16 6.4564 -0.2889 -0.9890 H 1 UNK 0.0618 43 H17 -2.6670 -5.4181 0.7916 H 1 UNK 0.0777 44 H18 -4.0732 -4.6752 1.5153 H 1 UNK 0.0777 45 H19 -2.5335 -4.6185 2.3394 H 1 UNK 0.0777 46 H20 -3.0284 -4.0820 -1.2095 H 1 UNK 0.0777 47 H21 -3.1482 -2.3447 -1.0660 H 1 UNK 0.0777 48 H22 -4.4281 -3.3625 -0.4503 H 1 UNK 0.0777 @BOND 1 1 9 1 2 1 12 1 3 2 25 ar 4 3 25 ar 5 4 13 1 6 4 23 1 7 4 24 1 8 5 6 1 9 5 7 1 10 5 11 2 11 6 9 ar 12 6 14 ar 13 7 8 ar 14 7 16 ar 15 8 12 1 16 8 18 ar 17 9 17 ar 18 10 11 1 19 10 13 1 20 14 15 ar 21 15 19 ar 22 15 20 1 23 16 21 ar 24 17 19 ar 25 18 22 ar 26 20 25 1 27 21 22 ar 28 4 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 24 48 1 @MOLECULE FDBD00632 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8857 -1.1895 -1.8069 O.3 1 UNK -0.3804 2 O1 -1.8897 1.2387 1.8819 O.3 1 UNK -0.3915 3 O2 2.5440 -2.2112 1.0160 O.2 1 UNK -0.2907 4 O3 4.1585 -0.1967 0.2715 O.3 1 UNK -0.4531 5 O4 -8.0617 2.1518 -1.4135 O.2 1 UNK -0.2927 6 O5 4.6934 1.6785 -0.9597 O.2 1 UNK -0.2448 7 N 7.3405 1.3206 -0.1442 N.4 1 UNK 0.2428 8 C -0.3902 -0.9559 0.2819 C.3 1 UNK 0.0092 9 C1 -1.5975 -1.6965 -0.3332 C.3 1 UNK -0.0292 10 C2 -2.9492 -1.2626 0.2536 C.3 1 UNK -0.0314 11 C3 -3.1429 0.2671 -0.0042 C.3 1 UNK -0.0028 12 C4 0.7623 -1.6741 -0.4731 C.3 1 UNK 0.1326 13 C5 -0.5651 0.5460 -0.0224 C.3 1 UNK -0.0179 14 C6 -4.5584 0.7974 0.4677 C.3 1 UNK -0.0049 15 C7 -1.9172 1.1104 0.4674 C.3 1 UNK 0.0597 16 C8 -1.1934 -3.1659 -0.2462 C.3 1 UNK -0.0463 17 C9 0.3274 -3.1574 -0.5075 C.3 1 UNK -0.0161 18 C10 -4.0926 -2.0617 -0.3912 C.3 1 UNK -0.0459 19 C11 -0.2384 -1.1939 1.8099 C.3 1 UNK -0.0562 20 C12 -5.6533 -0.1181 -0.0966 C.2 1 UNK -0.0600 21 C13 -5.4549 -1.6006 0.1041 C.3 1 UNK -0.0305 22 C14 -4.7387 2.2429 -0.0810 C.3 1 UNK -0.0366 23 C15 -4.7302 0.8190 2.0035 C.3 1 UNK -0.0555 24 C16 2.1140 -1.4607 0.1412 C.2 1 UNK 0.2022 25 C17 -6.1788 2.7295 -0.0513 C.3 1 UNK 0.0107 26 C18 -6.7640 0.3244 -0.7094 C.2 1 UNK -0.0194 27 C19 -7.0668 1.7712 -0.8003 C.2 1 UNK 0.1561 28 C20 2.9061 -0.2786 -0.3754 C.3 1 UNK 0.1532 29 C21 4.9755 0.8414 -0.1131 C.2 1 UNK 0.3533 30 C22 6.2620 0.7809 0.6721 C.3 1 UNK 0.0672 31 C23 7.8127 0.3206 -1.1043 C.3 1 UNK -0.0343 32 C24 8.4485 1.7762 0.6983 C.3 1 UNK -0.0343 33 C25 8.9387 0.8721 -1.9624 C.3 1 UNK -0.0245 34 C26 9.0136 0.6349 1.5267 C.3 1 UNK -0.0245 35 H 0.0399 -1.2969 -2.2695 H 1 UNK 0.2108 36 H1 -2.7381 1.5930 2.1910 H 1 UNK 0.2098 37 H2 6.9759 2.1205 -0.6616 H 1 UNK 0.2039 38 H3 -1.8008 -1.4518 -1.3548 H 1 UNK 0.0310 39 H4 -2.9623 -1.4543 1.3062 H 1 UNK 0.0307 40 H5 -3.1642 0.4102 -1.0644 H 1 UNK 0.0337 41 H6 -0.4999 0.6888 -1.0808 H 1 UNK 0.0297 42 H7 0.2075 1.0695 0.5010 H 1 UNK 0.0297 43 H8 -2.0464 2.0747 0.0221 H 1 UNK 0.0596 44 H9 -1.7026 -3.7440 -0.9888 H 1 UNK 0.0269 45 H10 -1.4444 -3.6044 0.6970 H 1 UNK 0.0269 46 H11 0.8375 -3.7113 0.2527 H 1 UNK 0.0297 47 H12 0.5643 -3.6117 -1.4469 H 1 UNK 0.0297 48 H13 -3.9694 -3.0972 -0.1514 H 1 UNK 0.0271 49 H14 -4.0529 -1.9039 -1.4488 H 1 UNK 0.0271 50 H15 -0.1186 -2.2405 1.9977 H 1 UNK 0.0236 51 H16 -1.1124 -0.8387 2.3148 H 1 UNK 0.0236 52 H17 0.6203 -0.6664 2.1695 H 1 UNK 0.0236 53 H18 -5.5371 -1.8227 1.1476 H 1 UNK 0.0310 54 H19 -6.2048 -2.1153 -0.4596 H 1 UNK 0.0310 55 H20 -4.3947 2.2657 -1.0939 H 1 UNK 0.0278 56 H21 -4.1745 2.8927 0.5549 H 1 UNK 0.0278 57 H22 -4.6079 -0.1712 2.3900 H 1 UNK 0.0238 58 H23 -5.7077 1.1791 2.2480 H 1 UNK 0.0238 59 H24 -3.9940 1.4641 2.4357 H 1 UNK 0.0238 60 H25 -6.2352 3.6950 -0.5090 H 1 UNK 0.0345 61 H26 -6.5069 2.7877 0.9655 H 1 UNK 0.0345 62 H27 -7.4186 -0.3568 -1.1247 H 1 UNK 0.0652 63 H28 3.0611 -0.3925 -1.4280 H 1 UNK 0.0779 64 H29 2.3565 0.6176 -0.1762 H 1 UNK 0.0779 65 H30 6.1643 1.3603 1.5663 H 1 UNK 0.0932 66 H31 6.4790 -0.2337 0.9335 H 1 UNK 0.0932 67 H32 6.9995 0.0336 -1.7377 H 1 UNK 0.0812 68 H33 8.1831 -0.5232 -0.5604 H 1 UNK 0.0812 69 H34 8.0949 2.5429 1.3556 H 1 UNK 0.0812 70 H35 9.2244 2.1514 0.0642 H 1 UNK 0.0812 71 H36 8.5852 1.7180 -2.5142 H 1 UNK 0.0281 72 H37 9.2717 0.1163 -2.6427 H 1 UNK 0.0281 73 H38 9.7522 1.1704 -1.3347 H 1 UNK 0.0281 74 H39 8.2496 0.2471 2.1677 H 1 UNK 0.0281 75 H40 9.8285 0.9941 2.1198 H 1 UNK 0.0281 76 H41 9.3606 -0.1404 0.8760 H 1 UNK 0.0281 @BOND 1 1 12 1 2 2 15 1 3 3 24 2 4 4 28 1 5 4 29 1 6 5 27 2 7 6 29 2 8 7 30 1 9 7 31 1 10 7 32 1 11 8 9 1 12 8 12 1 13 8 13 1 14 8 19 1 15 9 10 1 16 9 16 1 17 10 11 1 18 10 18 1 19 11 14 1 20 11 15 1 21 12 17 1 22 12 24 1 23 13 15 1 24 14 20 1 25 14 22 1 26 14 23 1 27 16 17 1 28 18 21 1 29 20 21 1 30 20 26 2 31 22 25 1 32 24 28 1 33 25 27 1 34 26 27 1 35 29 30 1 36 31 33 1 37 32 34 1 38 1 35 1 39 2 36 1 40 7 37 1 41 9 38 1 42 10 39 1 43 11 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 19 52 1 56 21 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 23 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 28 63 1 67 28 64 1 68 30 65 1 69 30 66 1 70 31 67 1 71 31 68 1 72 32 69 1 73 32 70 1 74 33 71 1 75 33 72 1 76 33 73 1 77 34 74 1 78 34 75 1 79 34 76 1 @MOLECULE FDBD00633 58 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3811 0.3685 -0.1992 O.3 1 UNK -0.3908 2 O1 2.2985 3.8782 0.3014 O.2 1 UNK -0.2970 3 O2 3.1346 -4.2357 -0.5984 O.3 1 UNK -0.3878 4 O3 -5.1633 -0.3904 -1.3306 O.co2 1 UNK -0.5498 5 O4 -4.8341 1.6516 -2.2679 O.co2 1 UNK -0.5498 6 C 1.9025 1.5209 -0.1221 C.3 1 UNK 0.0262 7 C1 2.9679 0.4207 -0.0004 C.3 1 UNK 0.0131 8 C2 4.2148 1.0446 -0.6413 C.3 1 UNK 0.0688 9 C3 4.2154 2.4903 -0.1496 C.3 1 UNK 0.0327 10 C4 0.8055 1.4158 0.9228 C.3 1 UNK -0.0429 11 C5 2.7472 2.7675 0.0463 C.2 1 UNK 0.1395 12 C6 -0.4109 2.2640 0.5474 C.3 1 UNK -0.0524 13 C7 2.5530 -0.8569 -0.6571 C.2 1 UNK -0.0793 14 C8 -1.4966 2.1834 1.6224 C.3 1 UNK -0.0530 15 C9 2.4626 -2.0310 -0.0154 C.2 1 UNK -0.0595 16 C10 -2.7435 3.0099 1.2932 C.3 1 UNK -0.0527 17 C11 2.0465 -3.3132 -0.6801 C.3 1 UNK 0.0734 18 C12 0.8348 -3.9700 -0.0048 C.3 1 UNK -0.0232 19 C13 -3.4623 2.6424 -0.0080 C.3 1 UNK -0.0480 20 C14 -0.3882 -3.0511 0.0672 C.3 1 UNK -0.0504 21 C15 -4.0096 1.2156 -0.0185 C.3 1 UNK -0.0132 22 C16 -1.5739 -3.6749 0.8106 C.3 1 UNK -0.0532 23 C17 -2.8199 -2.7886 0.8232 C.3 1 UNK -0.0559 24 C18 -4.7003 0.8871 -1.3227 C.2 1 UNK 0.0417 25 C19 -3.9618 -3.4486 1.5815 C.3 1 UNK -0.0653 26 H 5.3652 -0.5469 -0.5195 H 1 UNK 0.2098 27 H1 3.9188 -3.8487 -1.0181 H 1 UNK 0.2102 28 H2 1.3512 1.4819 -1.0383 H 1 UNK 0.0384 29 H3 3.1397 0.1298 1.0149 H 1 UNK 0.0375 30 H4 4.2047 0.9800 -1.7093 H 1 UNK 0.0603 31 H5 4.6390 3.1473 -0.8802 H 1 UNK 0.0367 32 H6 4.7999 2.6406 0.7339 H 1 UNK 0.0367 33 H7 1.1879 1.7537 1.8633 H 1 UNK 0.0272 34 H8 0.4958 0.3933 0.9821 H 1 UNK 0.0272 35 H9 -0.8108 1.9092 -0.3795 H 1 UNK 0.0265 36 H10 -0.0980 3.2834 0.4586 H 1 UNK 0.0265 37 H11 2.3228 -0.8338 -1.6628 H 1 UNK 0.0574 38 H12 -1.0875 2.5399 2.5446 H 1 UNK 0.0265 39 H13 -1.8038 1.1603 1.6839 H 1 UNK 0.0265 40 H14 2.6914 -2.0555 0.9906 H 1 UNK 0.0594 41 H15 -2.4488 4.0364 1.2268 H 1 UNK 0.0265 42 H16 -3.4419 2.8074 2.0781 H 1 UNK 0.0265 43 H17 1.7793 -3.0765 -1.6888 H 1 UNK 0.0637 44 H18 1.1100 -4.2482 0.9911 H 1 UNK 0.0293 45 H19 0.5610 -4.8173 -0.5981 H 1 UNK 0.0293 46 H20 -2.7710 2.7462 -0.8181 H 1 UNK 0.0269 47 H21 -4.2995 3.3019 -0.1028 H 1 UNK 0.0269 48 H22 -0.6974 -2.8189 -0.9305 H 1 UNK 0.0266 49 H23 -0.0964 -2.1784 0.6131 H 1 UNK 0.0266 50 H24 -4.7119 1.1085 0.7816 H 1 UNK 0.0325 51 H25 -3.1857 0.5432 0.0993 H 1 UNK 0.0325 52 H26 -1.2797 -3.8602 1.8225 H 1 UNK 0.0265 53 H27 -1.8326 -4.5745 0.2922 H 1 UNK 0.0265 54 H28 -3.1295 -2.6086 -0.1851 H 1 UNK 0.0263 55 H29 -2.5753 -1.8701 1.3146 H 1 UNK 0.0263 56 H30 -4.2211 -4.3705 1.1042 H 1 UNK 0.0230 57 H31 -4.8110 -2.7976 1.5850 H 1 UNK 0.0230 58 H32 -3.6565 -3.6419 2.5886 H 1 UNK 0.0230 @BOND 1 1 8 1 2 2 11 2 3 3 17 1 4 4 24 ar 5 5 24 ar 6 6 7 1 7 6 10 1 8 6 11 1 9 7 8 1 10 7 13 1 11 8 9 1 12 9 11 1 13 10 12 1 14 12 14 1 15 13 15 2 16 14 16 1 17 15 17 1 18 16 19 1 19 17 18 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 24 1 24 22 23 1 25 23 25 1 26 1 26 1 27 3 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 12 35 1 36 12 36 1 37 13 37 1 38 14 38 1 39 14 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 17 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 20 48 1 49 20 49 1 50 21 50 1 51 21 51 1 52 22 52 1 53 22 53 1 54 23 54 1 55 23 55 1 56 25 56 1 57 25 57 1 58 25 58 1 @MOLECULE FDBD00634 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 N 3.3363 -6.2758 0.3183 N.4 1 UNK 0.2438 2 C 4.1551 -3.9991 0.9090 C.3 1 UNK 0.1457 3 C1 4.5180 -5.4927 0.7265 C.3 1 UNK 0.0079 4 C2 2.6534 -3.8087 0.6078 C.3 1 UNK 0.0108 5 C3 2.2926 -6.1841 1.3574 C.3 1 UNK -0.0298 6 C4 2.8163 -5.7668 -0.9654 C.3 1 UNK -0.0298 7 C5 1.8575 -4.7158 1.5688 C.3 1 UNK -0.0059 8 C6 2.3815 -4.2895 -0.8334 C.3 1 UNK -0.0059 9 C7 3.7281 -7.6825 0.1534 C.3 1 UNK -0.0411 10 O 4.9233 -3.1800 0.0149 O.3 1 UNK -0.4532 11 C8 6.2233 -3.1408 0.3320 C.2 1 UNK 0.3490 12 C9 7.0678 -2.3125 -0.6002 C.3 1 UNK 0.2134 13 O1 6.7053 -3.7186 1.2947 O.2 1 UNK -0.2468 14 O2 7.0869 -2.9757 -1.8695 O.3 1 UNK -0.3698 15 C10 6.4662 -0.9150 -0.7670 C.ar 1 UNK -0.0008 16 C11 8.4936 -2.1678 -0.0627 C.ar 1 UNK -0.0008 17 C12 6.5167 -0.2718 -2.0071 C.ar 1 UNK -0.0550 18 C13 5.9678 1.0035 -2.1621 C.ar 1 UNK -0.0614 19 C14 5.3646 1.6410 -1.0750 C.ar 1 UNK -0.0617 20 C15 5.8621 -0.2732 0.3184 C.ar 1 UNK -0.0550 21 C16 5.3117 1.0018 0.1662 C.ar 1 UNK -0.0614 22 C17 9.5674 -2.7672 -0.7274 C.ar 1 UNK -0.0550 23 C18 10.8666 -2.6323 -0.2315 C.ar 1 UNK -0.0614 24 C19 8.7282 -1.4309 1.1020 C.ar 1 UNK -0.0550 25 C20 11.0965 -1.8955 0.9331 C.ar 1 UNK -0.0617 26 C21 10.0263 -1.2943 1.6002 C.ar 1 UNK -0.0614 27 H 4.3737 -3.7078 1.9151 H 1 UNK 0.0791 28 H1 5.2733 -5.5802 -0.0263 H 1 UNK 0.0852 29 H2 4.8749 -5.8742 1.6603 H 1 UNK 0.0852 30 H3 2.3717 -2.7830 0.7238 H 1 UNK 0.0342 31 H4 2.6780 -6.5719 2.2772 H 1 UNK 0.0815 32 H5 1.4426 -6.7521 1.0415 H 1 UNK 0.0815 33 H6 1.9732 -6.3557 -1.2608 H 1 UNK 0.0815 34 H7 3.5915 -5.8322 -1.7000 H 1 UNK 0.0815 35 H8 0.8110 -4.6199 1.3674 H 1 UNK 0.0321 36 H9 2.0503 -4.4254 2.5804 H 1 UNK 0.0321 37 H10 2.9385 -3.6893 -1.5222 H 1 UNK 0.0321 38 H11 1.3378 -4.2005 -1.0518 H 1 UNK 0.0321 39 H12 4.4852 -7.7560 -0.5992 H 1 UNK 0.0778 40 H13 2.8755 -8.2581 -0.1410 H 1 UNK 0.0778 41 H14 4.1089 -8.0577 1.0803 H 1 UNK 0.0778 42 H15 6.1800 -3.0630 -2.2024 H 1 UNK 0.2117 43 H16 6.9614 -0.7410 -2.8115 H 1 UNK 0.0621 44 H17 6.0079 1.4746 -3.0794 H 1 UNK 0.0618 45 H18 4.9586 2.5829 -1.1887 H 1 UNK 0.0618 46 H19 5.8226 -0.7435 1.2362 H 1 UNK 0.0621 47 H20 4.8663 1.4712 0.9701 H 1 UNK 0.0618 48 H21 9.3998 -3.3116 -1.5880 H 1 UNK 0.0621 49 H22 11.6563 -3.0768 -0.7253 H 1 UNK 0.0618 50 H23 7.9389 -0.9858 1.5960 H 1 UNK 0.0621 51 H24 12.0558 -1.7955 1.3001 H 1 UNK 0.0618 52 H25 10.1945 -0.7496 2.4605 H 1 UNK 0.0618 @BOND 1 3 1 1 2 1 6 1 3 1 9 1 4 2 10 1 5 3 2 1 6 2 4 1 7 4 7 1 8 4 8 1 9 1 5 1 10 5 7 1 11 6 8 1 12 10 11 1 13 11 12 1 14 11 13 2 15 12 14 1 16 12 15 1 17 12 16 1 18 15 17 ar 19 16 22 ar 20 17 18 ar 21 18 19 ar 22 15 20 ar 23 19 21 ar 24 21 20 ar 25 22 23 ar 26 16 24 ar 27 23 25 ar 28 24 26 ar 29 26 25 ar 30 2 27 1 31 3 28 1 32 3 29 1 33 4 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 14 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE FDBD00635 38 37 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2651 -1.3531 -0.9465 S.3 1 UNK -0.0586 2 S1 -3.0534 -3.4034 -0.4080 S.2 1 UNK 0.0032 3 P -2.2022 -1.6567 -0.1353 P.3 1 UNK 0.2294 4 O -1.2024 1.8140 0.5875 O.3 1 UNK -0.4641 5 O1 4.0391 0.2019 -0.3236 O.3 1 UNK -0.4649 6 O2 -3.1454 -0.4268 -0.6564 O.3 1 UNK -0.3267 7 O3 -2.1379 -1.2385 1.4444 O.3 1 UNK -0.3267 8 O4 -0.8189 1.7614 -1.6841 O.2 1 UNK -0.2496 9 O5 2.6048 -1.1382 0.8878 O.2 1 UNK -0.2508 10 C 0.3207 0.2019 -0.1888 C.3 1 UNK 0.1206 11 C1 1.7410 0.5446 -0.6453 C.3 1 UNK 0.0674 12 C2 -0.6254 1.3305 -0.5549 C.2 1 UNK 0.3212 13 C3 2.8120 -0.2513 0.0711 C.2 1 UNK 0.3087 14 C4 -2.1005 2.9138 0.4079 C.3 1 UNK 0.0897 15 C5 5.1603 -0.4396 0.2926 C.3 1 UNK 0.0896 16 C6 -2.6495 3.3273 1.7568 C.3 1 UNK -0.0306 17 C7 6.4358 0.1715 -0.2472 C.3 1 UNK -0.0306 18 C8 -3.5092 -0.3317 -2.0237 C.3 1 UNK 0.0441 19 C9 -1.4039 -2.0278 2.3656 C.3 1 UNK 0.0441 20 H 0.3389 0.0727 0.8732 H 1 UNK 0.0537 21 H1 1.9136 1.5850 -0.4643 H 1 UNK 0.0394 22 H2 1.8067 0.2983 -1.6845 H 1 UNK 0.0394 23 H3 -2.9057 2.6186 -0.2319 H 1 UNK 0.0694 24 H4 -1.5807 3.7358 -0.0382 H 1 UNK 0.0694 25 H5 5.1417 -1.4861 0.0701 H 1 UNK 0.0694 26 H6 5.1157 -0.3052 1.3532 H 1 UNK 0.0694 27 H7 -3.1682 2.5024 2.1988 H 1 UNK 0.0262 28 H8 -3.3252 4.1473 1.6307 H 1 UNK 0.0262 29 H9 -1.8431 3.6244 2.3942 H 1 UNK 0.0262 30 H10 6.4759 0.0347 -1.3077 H 1 UNK 0.0262 31 H11 7.2795 -0.3055 0.2061 H 1 UNK 0.0262 32 H12 6.4536 1.2173 -0.0216 H 1 UNK 0.0262 33 H13 -4.1235 0.5321 -2.1701 H 1 UNK 0.0528 34 H14 -4.0521 -1.2081 -2.3101 H 1 UNK 0.0528 35 H15 -2.6265 -0.2473 -2.6226 H 1 UNK 0.0528 36 H16 -1.4793 -1.5983 3.3427 H 1 UNK 0.0528 37 H17 -0.3765 -2.0599 2.0684 H 1 UNK 0.0528 38 H18 -1.8020 -3.0209 2.3809 H 1 UNK 0.0528 @BOND 1 1 3 1 2 1 10 1 3 2 3 2 4 3 6 1 5 3 7 1 6 4 12 1 7 4 14 1 8 5 13 1 9 5 15 1 10 6 18 1 11 7 19 1 12 8 12 2 13 9 13 2 14 10 11 1 15 10 12 1 16 11 13 1 17 14 16 1 18 15 17 1 19 10 20 1 20 11 21 1 21 11 22 1 22 14 23 1 23 14 24 1 24 15 25 1 25 15 26 1 26 16 27 1 27 16 28 1 28 16 29 1 29 17 30 1 30 17 31 1 31 17 32 1 32 18 33 1 33 18 34 1 34 18 35 1 35 19 36 1 36 19 37 1 37 19 38 1 @MOLECULE FDBD00636 74 80 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6347 -0.5692 1.0041 O.3 1 UNK -0.3404 2 O1 0.3755 2.9435 1.4957 O.3 1 UNK -0.4640 3 O2 -3.1272 0.7117 -0.2591 O.3 1 UNK -0.3405 4 O3 -6.7766 0.8124 -0.4560 O.3 1 UNK -0.3431 5 O4 2.2938 2.5005 2.6887 O.2 1 UNK -0.2505 6 O5 -3.8455 -2.1211 1.9691 O.3 1 UNK -0.3841 7 O6 -5.8683 2.1550 -2.2108 O.3 1 UNK -0.3489 8 O7 -6.3010 -0.5542 2.0585 O.3 1 UNK -0.3864 9 O8 0.3822 -5.0574 -1.1457 O.3 1 UNK -0.4526 10 O9 2.5412 -5.0440 -0.0777 O.3 1 UNK -0.4526 11 O10 6.3425 2.1982 0.9481 O.3 1 UNK -0.4913 12 O11 4.1498 0.6454 -3.0166 O.3 1 UNK -0.4913 13 O12 6.2546 1.9842 -1.8113 O.3 1 UNK -0.5009 14 C 0.1687 0.9151 0.3959 C.3 1 UNK 0.0375 15 C1 1.0367 0.6999 1.6235 C.3 1 UNK 0.0758 16 C2 -0.5963 -0.3560 0.0485 C.3 1 UNK 0.0938 17 C3 2.1686 -0.2998 1.3427 C.3 1 UNK 0.0233 18 C4 0.3247 -1.5645 0.0301 C.ar 1 UNK -0.0109 19 C5 1.6061 -1.5553 0.6627 C.ar 1 UNK -0.0298 20 C6 -0.6030 2.1493 0.7990 C.3 1 UNK 0.0987 21 C7 1.3552 2.1235 2.0062 C.2 1 UNK 0.3116 22 C8 -2.9208 -0.5468 0.3861 C.3 1 UNK 0.1886 23 C9 3.2541 0.3075 0.5041 C.ar 1 UNK -0.0320 24 C10 -3.9694 -0.7865 1.4785 C.3 1 UNK 0.1341 25 C11 -5.5049 0.7154 0.1874 C.3 1 UNK 0.1183 26 C12 -5.3957 -0.5974 0.9554 C.3 1 UNK 0.1144 27 C13 -4.4077 0.7836 -0.8729 C.3 1 UNK 0.1137 28 C14 -0.1353 -2.7367 -0.5987 C.ar 1 UNK -0.0102 29 C15 2.3971 -2.7212 0.6540 C.ar 1 UNK -0.0120 30 C16 -4.5557 2.0826 -1.6542 C.3 1 UNK 0.0794 31 C17 0.6762 -3.8517 -0.5870 C.ar 1 UNK 0.1666 32 C18 1.9061 -3.8445 0.0228 C.ar 1 UNK 0.1665 33 C19 3.1997 0.1942 -0.8807 C.ar 1 UNK -0.0123 34 C20 4.3051 0.9782 1.1193 C.ar 1 UNK -0.0123 35 C21 -6.8700 2.0381 -1.1937 C.3 1 UNK 0.1570 36 C22 5.3146 1.5431 0.3399 C.ar 1 UNK 0.1653 37 C23 4.2092 0.7590 -1.6602 C.ar 1 UNK 0.1653 38 C24 1.5703 -5.8077 -0.8217 C.3 1 UNK 0.2332 39 C25 5.2667 1.4333 -1.0499 C.ar 1 UNK 0.2010 40 C26 -8.2279 2.0663 -1.8743 C.3 1 UNK -0.0136 41 C27 6.1763 3.5965 1.1743 C.3 1 UNK 0.0790 42 C28 3.4651 1.6773 -3.7240 C.3 1 UNK 0.0790 43 H -2.9463 -2.2598 2.3054 H 1 UNK 0.2101 44 H1 -6.2427 -1.3840 2.5573 H 1 UNK 0.2100 45 H2 6.9649 2.4371 -1.4010 H 1 UNK 0.2924 46 H3 0.6565 1.0905 -0.5401 H 1 UNK 0.0370 47 H4 0.6058 0.2024 2.4671 H 1 UNK 0.0427 48 H5 -1.0161 -0.2342 -0.9281 H 1 UNK 0.0651 49 H6 2.6038 -0.5720 2.2815 H 1 UNK 0.0405 50 H7 -0.9737 2.6667 -0.0611 H 1 UNK 0.0701 51 H8 -1.4624 1.9274 1.3966 H 1 UNK 0.0701 52 H9 -2.9992 -1.3090 -0.3607 H 1 UNK 0.0938 53 H10 -3.7937 -0.0710 2.2544 H 1 UNK 0.0671 54 H11 -5.3966 1.5239 0.8799 H 1 UNK 0.0651 55 H12 -5.6359 -1.4134 0.3063 H 1 UNK 0.0648 56 H13 -4.5007 -0.0451 -1.5433 H 1 UNK 0.0647 57 H14 -1.0591 -2.7612 -1.0582 H 1 UNK 0.0659 58 H15 3.3229 -2.7342 1.1097 H 1 UNK 0.0658 59 H16 -4.4000 2.9134 -0.9981 H 1 UNK 0.0587 60 H17 -3.8318 2.1101 -2.4417 H 1 UNK 0.0587 61 H18 2.4162 -0.3054 -1.3296 H 1 UNK 0.0658 62 H19 4.3382 1.0577 2.1477 H 1 UNK 0.0658 63 H20 -6.7316 2.8455 -0.5053 H 1 UNK 0.0907 64 H21 2.0233 -6.1370 -1.7334 H 1 UNK 0.1166 65 H22 1.2692 -6.6269 -0.2027 H 1 UNK 0.1166 66 H23 -8.3067 1.2384 -2.5476 H 1 UNK 0.0278 67 H24 -8.3347 2.9808 -2.4195 H 1 UNK 0.0278 68 H25 -8.9988 1.9996 -1.1352 H 1 UNK 0.0278 69 H26 7.0492 3.9863 1.6549 H 1 UNK 0.0660 70 H27 5.3230 3.7577 1.7994 H 1 UNK 0.0660 71 H28 6.0320 4.0945 0.2383 H 1 UNK 0.0660 72 H29 3.4916 1.4686 -4.7731 H 1 UNK 0.0660 73 H30 3.9420 2.6163 -3.5350 H 1 UNK 0.0660 74 H31 2.4480 1.7212 -3.3946 H 1 UNK 0.0660 @BOND 1 1 16 1 2 1 22 1 3 2 20 1 4 2 21 1 5 3 22 1 6 3 27 1 7 4 25 1 8 4 35 1 9 5 21 2 10 6 24 1 11 7 30 1 12 7 35 1 13 8 26 1 14 9 31 1 15 9 38 1 16 10 32 1 17 10 38 1 18 11 36 1 19 11 41 1 20 12 37 1 21 12 42 1 22 13 39 1 23 14 15 1 24 14 16 1 25 14 20 1 26 15 17 1 27 15 21 1 28 16 18 1 29 17 19 1 30 17 23 1 31 18 19 ar 32 18 28 ar 33 19 29 ar 34 22 24 1 35 23 33 ar 36 23 34 ar 37 24 26 1 38 25 26 1 39 25 27 1 40 27 30 1 41 28 31 ar 42 29 32 ar 43 31 32 ar 44 33 37 ar 45 34 36 ar 46 35 40 1 47 36 39 ar 48 37 39 ar 49 6 43 1 50 8 44 1 51 13 45 1 52 14 46 1 53 15 47 1 54 16 48 1 55 17 49 1 56 20 50 1 57 20 51 1 58 22 52 1 59 24 53 1 60 25 54 1 61 26 55 1 62 27 56 1 63 28 57 1 64 29 58 1 65 30 59 1 66 30 60 1 67 33 61 1 68 34 62 1 69 35 63 1 70 38 64 1 71 38 65 1 72 40 66 1 73 40 67 1 74 40 68 1 75 41 69 1 76 41 70 1 77 41 71 1 78 42 72 1 79 42 73 1 80 42 74 1 @MOLECULE FDBD00637 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1069 0.9830 -0.0060 S.O2 1 UNK 0.0616 2 S1 2.2494 1.6808 -0.0702 S.O2 1 UNK 0.0566 3 F 2.4244 -2.7627 -0.0109 F 1 UNK -0.1658 4 F1 3.1651 -1.0579 -1.1285 F 1 UNK -0.1658 5 F2 3.1819 -1.0196 1.0458 F 1 UNK -0.1658 6 O -3.4240 1.3029 1.3717 O.2 1 UNK -0.1529 7 O1 -3.1255 1.9915 -1.0467 O.2 1 UNK -0.1529 8 O2 3.3508 0.9385 -0.6779 O.2 1 UNK -0.1532 9 O3 1.7491 2.9001 -0.6971 O.2 1 UNK -0.1532 10 N -2.4140 -2.0373 0.0418 N.pl3 1 UNK -0.3284 11 N1 -4.0562 -0.3411 -0.5206 N.3 1 UNK -0.1728 12 N2 2.7084 2.0581 1.5443 N.3 1 UNK -0.2035 13 C -1.4996 0.2519 0.0129 C.ar 1 UNK 0.1279 14 C1 -1.3536 -1.1440 0.0370 C.ar 1 UNK 0.0554 15 C2 0.8849 0.5863 -0.0308 C.ar 1 UNK 0.1186 16 C3 1.0653 -0.7939 -0.0140 C.ar 1 UNK 0.0829 17 C4 -0.4013 1.1160 -0.0209 C.ar 1 UNK -0.0066 18 C5 -3.7878 -1.6080 0.1832 C.3 1 UNK 0.0798 19 C6 -0.0425 -1.6466 0.0155 C.ar 1 UNK -0.0254 20 C7 2.4320 -1.3980 -0.0287 C.3 1 UNK 0.4193 21 H -2.2249 -2.9987 -0.0545 H 1 UNK 0.1474 22 H1 -3.8825 -0.4881 -1.5149 H 1 UNK 0.1498 23 H2 3.5040 2.6963 1.5313 H 1 UNK 0.1442 24 H3 2.9678 1.2013 2.0331 H 1 UNK 0.1442 25 H4 -0.5435 2.1380 -0.0384 H 1 UNK 0.0657 26 H5 -4.0009 -1.4750 1.2233 H 1 UNK 0.0644 27 H6 -4.4112 -2.3611 -0.2518 H 1 UNK 0.0644 28 H7 0.1067 -2.6677 0.0216 H 1 UNK 0.0643 @BOND 1 1 6 2 2 1 7 2 3 1 11 1 4 1 13 1 5 2 8 2 6 2 9 2 7 2 12 1 8 2 15 1 9 3 20 1 10 4 20 1 11 5 20 1 12 10 14 1 13 10 18 1 14 11 18 1 15 13 14 ar 16 13 17 ar 17 14 19 ar 18 15 16 ar 19 15 17 ar 20 16 19 ar 21 16 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 17 25 1 27 18 26 1 28 18 27 1 29 19 28 1 @MOLECULE FDBD00638 66 67 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.9905 1.3491 0.3466 S.O2 1 UNK 0.0299 2 O 1.4596 -2.9102 -0.6425 O.3 1 UNK -0.4920 3 O1 -2.4937 0.9958 -0.9688 O.2 1 UNK -0.1582 4 O2 -2.0938 1.8601 1.3657 O.2 1 UNK -0.1582 5 O3 -6.8229 -1.4850 -0.4289 O.co2 1 UNK -0.5481 6 O4 -6.5291 -0.0760 1.3242 O.co2 1 UNK -0.5481 7 N 8.6545 2.4745 0.2640 N.4 1 UNK 0.2270 8 N1 -3.8626 0.0448 1.0090 N.3 1 UNK -0.1857 9 C 6.8068 0.1954 0.1518 C.3 1 UNK -0.0314 10 C1 6.3174 1.6480 0.2144 C.3 1 UNK -0.0096 11 C2 8.2142 0.1433 -0.4560 C.3 1 UNK -0.0096 12 C3 5.8354 -0.6771 -0.6381 C.3 1 UNK -0.0497 13 C4 7.3411 2.5466 0.9080 C.3 1 UNK -0.0334 14 C5 9.1627 1.1010 0.2647 C.3 1 UNK -0.0334 15 C6 4.5874 -0.9979 0.1801 C.3 1 UNK -0.0497 16 C7 3.6034 -1.8438 -0.6252 C.3 1 UNK -0.0186 17 C8 2.3355 -2.1356 0.1647 C.3 1 UNK 0.0896 18 C9 -4.5835 -0.8738 0.0959 C.3 1 UNK 0.0716 19 C10 -4.0796 -2.3113 0.3057 C.3 1 UNK -0.0054 20 C11 -4.2918 2.5428 0.1376 C.3 1 UNK 0.0817 21 C12 0.1160 -2.7654 -0.4124 C.ar 1 UNK 0.1205 22 C13 -3.7641 3.8394 -0.4567 C.3 1 UNK -0.0324 23 C14 -2.6183 -2.4697 0.0551 C.ar 1 UNK -0.0453 24 C15 -4.8796 4.8705 -0.6169 C.3 1 UNK -0.0544 25 C16 -0.7928 -2.9399 -1.4561 C.ar 1 UNK -0.0197 26 C17 -0.3423 -2.4429 0.8650 C.ar 1 UNK -0.0197 27 C18 -2.1599 -2.7920 -1.2223 C.ar 1 UNK -0.0551 28 C19 -1.7093 -2.2951 1.0987 C.ar 1 UNK -0.0551 29 C20 -6.0555 -0.7505 0.4193 C.2 1 UNK 0.0606 30 C21 -4.3648 6.1550 -1.2465 C.3 1 UNK -0.0652 31 H 9.3078 3.0725 0.7701 H 1 UNK 0.2013 32 H1 8.5609 2.7867 -0.7025 H 1 UNK 0.2013 33 H2 -4.5559 0.4403 1.6440 H 1 UNK 0.1483 34 H3 6.8502 -0.1937 1.1476 H 1 UNK 0.0304 35 H4 5.3968 1.6830 0.7586 H 1 UNK 0.0319 36 H5 6.1781 2.0021 -0.7857 H 1 UNK 0.0319 37 H6 8.1589 0.4180 -1.4887 H 1 UNK 0.0319 38 H7 8.5925 -0.8520 -0.3504 H 1 UNK 0.0319 39 H8 6.3239 -1.5918 -0.9020 H 1 UNK 0.0268 40 H9 5.5362 -0.1413 -1.5147 H 1 UNK 0.0268 41 H10 6.9936 3.5580 0.8733 H 1 UNK 0.0814 42 H11 7.4477 2.2104 1.9182 H 1 UNK 0.0814 43 H12 9.2796 0.7757 1.2773 H 1 UNK 0.0814 44 H13 10.0992 1.0931 -0.2529 H 1 UNK 0.0814 45 H14 4.1108 -0.0828 0.4636 H 1 UNK 0.0266 46 H15 4.8825 -1.5527 1.0461 H 1 UNK 0.0266 47 H16 4.0725 -2.7703 -0.8830 H 1 UNK 0.0298 48 H17 3.3314 -1.2950 -1.5026 H 1 UNK 0.0298 49 H18 2.5823 -2.6802 1.0521 H 1 UNK 0.0696 50 H19 1.8594 -1.2175 0.4391 H 1 UNK 0.0696 51 H20 -4.4141 -0.6255 -0.9310 H 1 UNK 0.0541 52 H21 -4.6101 -2.9574 -0.3621 H 1 UNK 0.0332 53 H22 -4.2526 -2.5597 1.3320 H 1 UNK 0.0332 54 H23 -4.7308 2.7500 1.0912 H 1 UNK 0.0515 55 H24 -5.0184 2.1353 -0.5339 H 1 UNK 0.0515 56 H25 -3.3379 3.6349 -1.4166 H 1 UNK 0.0281 57 H26 -3.0266 4.2398 0.2072 H 1 UNK 0.0281 58 H27 -5.2869 5.0946 0.3468 H 1 UNK 0.0263 59 H28 -5.6283 4.4578 -1.2603 H 1 UNK 0.0263 60 H29 -0.4537 -3.1784 -2.4012 H 1 UNK 0.0654 61 H30 0.3301 -2.3137 1.6371 H 1 UNK 0.0654 62 H31 -2.8323 -2.9210 -1.9945 H 1 UNK 0.0621 63 H32 -2.0483 -2.0565 2.0438 H 1 UNK 0.0621 64 H33 -3.6135 6.5844 -0.6173 H 1 UNK 0.0230 65 H34 -5.1738 6.8463 -1.3589 H 1 UNK 0.0230 66 H35 -3.9449 5.9383 -2.2065 H 1 UNK 0.0230 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 20 1 5 2 17 1 6 2 21 1 7 5 29 ar 8 6 29 ar 9 7 13 1 10 7 14 1 11 8 18 1 12 9 10 1 13 9 11 1 14 9 12 1 15 10 13 1 16 11 14 1 17 12 15 1 18 15 16 1 19 16 17 1 20 18 19 1 21 18 29 1 22 19 23 1 23 20 22 1 24 21 25 ar 25 21 26 ar 26 22 24 1 27 23 27 ar 28 23 28 ar 29 24 30 1 30 25 27 ar 31 26 28 ar 32 7 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 12 39 1 41 12 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 14 44 1 46 15 45 1 47 15 46 1 48 16 47 1 49 16 48 1 50 17 49 1 51 17 50 1 52 18 51 1 53 19 52 1 54 19 53 1 55 20 54 1 56 20 55 1 57 22 56 1 58 22 57 1 59 24 58 1 60 24 59 1 61 25 60 1 62 26 61 1 63 27 62 1 64 28 63 1 65 30 64 1 66 30 65 1 67 30 66 1 @MOLECULE FDBD00639 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0960 -3.0625 -1.0128 O.2 1 UNK -0.2916 2 O1 0.7617 3.0768 -1.0440 O.2 1 UNK -0.2521 3 N -0.1276 1.0360 -0.2790 N.am 1 UNK -0.2237 4 N1 -1.4825 2.7977 -1.1045 N.am 1 UNK -0.3126 5 C -1.5541 -0.9569 -0.4171 C.ar 1 UNK -0.0181 6 C1 -1.2796 0.2999 0.1333 C.ar 1 UNK 0.0464 7 C2 -0.6418 -1.5179 -1.4598 C.3 1 UNK 0.0375 8 C3 1.1397 0.4482 0.0883 C.ar 1 UNK 0.0532 9 C4 1.4930 -0.9074 -0.1105 C.ar 1 UNK 0.0395 10 C5 0.6762 -1.9159 -0.8600 C.2 1 UNK 0.1693 11 C6 -2.6844 -1.6674 0.0089 C.ar 1 UNK -0.0564 12 C7 -2.1485 0.8401 1.0957 C.ar 1 UNK -0.0396 13 C8 2.0759 1.2781 0.7468 C.ar 1 UNK -0.0392 14 C9 2.7432 -1.3751 0.3474 C.ar 1 UNK -0.0494 15 C10 -0.2072 2.3547 -0.7916 C.2 1 UNK 0.3084 16 C11 -3.5399 -1.1265 0.9683 C.ar 1 UNK -0.0614 17 C12 -3.2730 0.1274 1.5105 C.ar 1 UNK -0.0600 18 C13 3.3098 0.7998 1.1894 C.ar 1 UNK -0.0600 19 C14 3.6429 -0.5291 0.9907 C.ar 1 UNK -0.0610 20 H -1.6140 3.7041 -1.4655 H 1 UNK 0.1465 21 H1 -2.2570 2.2060 -0.9658 H 1 UNK 0.1465 22 H2 -0.4743 -0.7775 -2.2139 H 1 UNK 0.0394 23 H3 -1.1006 -2.3863 -1.8844 H 1 UNK 0.0394 24 H4 -2.8852 -2.5977 -0.3902 H 1 UNK 0.0621 25 H5 -1.9535 1.7701 1.4983 H 1 UNK 0.0636 26 H6 1.8390 2.2700 0.9053 H 1 UNK 0.0636 27 H7 2.9960 -2.3651 0.2024 H 1 UNK 0.0625 28 H8 -4.3706 -1.6558 1.2762 H 1 UNK 0.0618 29 H9 -3.9068 0.5293 2.2189 H 1 UNK 0.0618 30 H10 3.9716 1.4344 1.6631 H 1 UNK 0.0618 31 H11 4.5526 -0.8906 1.3174 H 1 UNK 0.0618 @BOND 1 1 10 2 2 2 15 2 3 3 6 1 4 3 8 1 5 3 15 am 6 4 15 am 7 5 6 ar 8 5 7 1 9 5 11 ar 10 6 12 ar 11 7 10 1 12 8 9 ar 13 8 13 ar 14 9 10 1 15 9 14 ar 16 11 16 ar 17 12 17 ar 18 13 18 ar 19 14 19 ar 20 16 17 ar 21 18 19 ar 22 4 20 1 23 4 21 1 24 7 22 1 25 7 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 @MOLECULE FDBD00640 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.7019 2.6083 1.0164 S.3 1 UNK -0.0857 2 O 4.8729 1.6091 -0.0606 O.2 1 UNK -0.2921 3 N -0.9338 -0.1400 -0.2168 N.pl3 1 UNK -0.2929 4 N1 0.1787 -3.5875 0.7135 N.4 1 UNK 0.2340 5 C -0.0979 -2.1644 0.9184 C.3 1 UNK -0.0078 6 C1 -0.6219 -1.5645 -0.3904 C.3 1 UNK 0.0599 7 C2 0.1473 0.7373 0.0514 C.ar 1 UNK 0.0487 8 C3 -2.2822 0.2597 -0.3975 C.ar 1 UNK 0.0480 9 C4 -1.1005 -2.0191 2.0632 C.3 1 UNK -0.0201 10 C5 -0.0750 2.0207 0.5884 C.ar 1 UNK 0.0341 11 C6 -2.7453 1.4959 0.0955 C.ar 1 UNK 0.0341 12 C7 1.4843 0.3864 -0.2375 C.ar 1 UNK -0.0288 13 C8 -3.2098 -0.5361 -1.1046 C.ar 1 UNK -0.0393 14 C9 1.1362 -3.7685 -0.3762 C.3 1 UNK -0.0430 15 C10 -1.0596 -4.3121 0.4334 C.3 1 UNK -0.0430 16 C11 2.5488 1.2561 0.0143 C.ar 1 UNK 0.0192 17 C12 1.0003 2.8901 0.8445 C.ar 1 UNK -0.0455 18 C13 -4.0815 1.8910 -0.0934 C.ar 1 UNK -0.0462 19 C14 2.3068 2.5083 0.5587 C.ar 1 UNK -0.0501 20 C15 -4.5355 -0.1363 -1.2937 C.ar 1 UNK -0.0599 21 C16 -4.9726 1.0771 -0.7850 C.ar 1 UNK -0.0606 22 C17 3.9115 0.8462 -0.2869 C.2 1 UNK 0.1630 23 C18 4.1797 -0.5436 -0.8912 C.3 1 UNK 0.0076 24 C19 5.6511 -0.8138 -1.1638 C.3 1 UNK -0.0582 25 H 0.5873 -3.9655 1.5683 H 1 UNK 0.2031 26 H1 0.7901 -1.6316 1.1877 H 1 UNK 0.0864 27 H2 0.1242 -1.6712 -1.1499 H 1 UNK 0.0524 28 H3 -1.5148 -2.0814 -0.6740 H 1 UNK 0.0524 29 H4 -2.0000 -2.5444 1.8184 H 1 UNK 0.0285 30 H5 -1.3222 -0.9832 2.2139 H 1 UNK 0.0285 31 H6 -0.6811 -2.4280 2.9586 H 1 UNK 0.0285 32 H7 1.6812 -0.5402 -0.6469 H 1 UNK 0.0643 33 H8 -2.8994 -1.4402 -1.4935 H 1 UNK 0.0636 34 H9 0.7234 -3.3769 -1.2824 H 1 UNK 0.0777 35 H10 1.3431 -4.8110 -0.4998 H 1 UNK 0.0777 36 H11 2.0429 -3.2500 -0.1441 H 1 UNK 0.0777 37 H12 -1.5028 -3.9282 -0.4616 H 1 UNK 0.0777 38 H13 -1.7391 -4.1862 1.2503 H 1 UNK 0.0777 39 H14 -0.8433 -5.3523 0.3065 H 1 UNK 0.0777 40 H15 0.8179 3.8218 1.2490 H 1 UNK 0.0629 41 H16 -4.4047 2.7950 0.2853 H 1 UNK 0.0629 42 H17 3.0903 3.1521 0.7504 H 1 UNK 0.0625 43 H18 -5.1890 -0.7442 -1.8119 H 1 UNK 0.0618 44 H19 -5.9518 1.3743 -0.9185 H 1 UNK 0.0618 45 H20 3.6447 -0.6202 -1.8147 H 1 UNK 0.0342 46 H21 3.8552 -1.2668 -0.1725 H 1 UNK 0.0342 47 H22 6.0163 -0.1087 -1.8810 H 1 UNK 0.0234 48 H23 5.7663 -1.8057 -1.5481 H 1 UNK 0.0234 49 H24 6.2060 -0.7171 -0.2541 H 1 UNK 0.0234 @BOND 1 1 10 1 2 1 11 1 3 2 22 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 5 1 8 4 14 1 9 4 15 1 10 5 6 1 11 5 9 1 12 7 10 ar 13 7 12 ar 14 8 11 ar 15 8 13 ar 16 10 17 ar 17 11 18 ar 18 12 16 ar 19 13 20 ar 20 16 19 ar 21 16 22 1 22 17 19 ar 23 18 21 ar 24 20 21 ar 25 22 23 1 26 23 24 1 27 4 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 9 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 15 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @MOLECULE FDBD00641 135 137 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7621 -0.1071 -0.2578 C.3 1 UNK 0.0951 2 C1 0.6385 -0.6133 -1.1873 C.3 1 UNK 0.0124 3 C2 0.7037 2.1014 0.2527 C.3 1 UNK -0.0140 4 C3 0.2392 -2.0651 -0.8597 C.3 1 UNK 0.0793 5 C4 -0.1070 2.8643 -0.8181 C.3 1 UNK 0.0008 6 C5 -1.2945 -2.1840 -0.9816 C.3 1 UNK 0.0801 7 C6 -1.1482 3.7199 -0.1464 C.2 1 UNK 0.0660 8 C7 -2.0057 -1.3174 0.0251 C.2 1 UNK 0.3128 9 C8 -2.5533 3.1861 -0.0338 C.3 1 UNK 0.0268 10 O -3.3324 -1.2650 -0.1283 O.3 1 UNK -0.4581 11 C9 -2.5921 1.7477 0.5322 C.3 1 UNK 0.0948 12 C10 -3.9762 -0.3857 0.8097 C.3 1 UNK 0.1335 13 O1 2.9192 -0.9542 -0.1749 O.3 1 UNK -0.3421 14 C11 1.0125 -0.5054 -2.6781 C.3 1 UNK -0.0576 15 C12 3.5941 -1.0835 -1.4325 C.3 1 UNK 0.1909 16 O2 0.6691 -2.4464 0.4542 O.3 1 UNK -0.3468 17 C13 4.5142 -2.3190 -1.3883 C.3 1 UNK 0.1482 18 O3 4.3588 0.0863 -1.7597 O.3 1 UNK -0.3454 19 C14 -0.7304 1.9106 -1.8563 C.3 1 UNK -0.0571 20 C15 0.9815 -3.8412 0.4872 C.3 1 UNK 0.1627 21 C16 -1.7357 -3.6521 -0.8277 C.3 1 UNK -0.0499 22 C17 5.6055 -2.0858 -0.3248 C.3 1 UNK 0.0124 23 O4 5.0941 -2.5187 -2.6803 O.3 1 UNK -0.3813 24 C18 5.3347 0.3715 -0.7469 C.3 1 UNK 0.0642 25 N -0.8521 4.8690 0.3140 N.2 1 UNK -0.0907 26 C19 2.2400 -4.0833 -0.3729 C.3 1 UNK 0.0298 27 O5 1.2372 -4.2209 1.8453 O.3 1 UNK -0.3456 28 O6 -1.4011 -0.7243 0.9053 O.2 1 UNK -0.2504 29 C20 6.3593 -0.7749 -0.6273 C.3 1 UNK 0.0190 30 N1 6.5049 -3.2465 -0.1954 N.4 1 UNK 0.2351 31 C21 6.0677 1.6759 -1.1073 C.3 1 UNK -0.0384 32 C22 -3.4490 4.1368 0.7871 C.3 1 UNK -0.0547 33 C23 1.5077 -5.6260 1.9364 C.3 1 UNK 0.0874 34 C24 7.4318 -3.3866 -1.3297 C.3 1 UNK -0.0430 35 C25 7.2692 -3.1524 1.0569 C.3 1 UNK -0.0430 36 O7 -2.2261 1.7509 1.9156 O.3 1 UNK -0.3882 37 C26 2.7983 -5.9718 1.1634 C.3 1 UNK 0.1098 38 C27 1.6780 -6.0057 3.4192 C.3 1 UNK -0.0361 39 O8 3.0833 -7.3704 1.2691 O.3 1 UNK -0.3864 40 C28 2.6522 -5.5677 -0.3181 C.3 1 UNK 0.0991 41 O9 0.4428 5.3862 0.2008 O.2 1 UNK -0.3653 42 C29 1.1279 4.9815 1.2677 C.3 1 UNK 0.2180 43 O10 2.5254 5.2480 1.1066 O.3 1 UNK -0.3399 44 C30 3.0352 4.5319 -0.0230 C.3 1 UNK 0.0748 45 C31 4.5702 4.6390 -0.0566 C.3 1 UNK 0.0708 46 O11 5.1187 3.8731 1.0191 O.3 1 UNK -0.3807 47 C32 6.5424 4.0035 1.0210 C.3 1 UNK 0.0365 48 C33 -5.4159 -0.8939 1.0420 C.3 1 UNK -0.0157 49 C34 -6.1842 -1.0439 -0.2856 C.3 1 UNK -0.0618 50 O12 3.9212 -5.7563 -0.9627 O.3 1 UNK -0.3740 51 C35 3.8636 -5.3801 -2.3446 C.3 1 UNK 0.0373 52 C36 1.5637 -6.4324 -0.9897 C.3 1 UNK -0.0331 53 C37 -3.9778 1.0904 0.3341 C.3 1 UNK 0.1261 54 C38 1.9879 1.4201 -0.2760 C.3 1 UNK 0.0903 55 O13 -4.9503 1.8177 1.0922 O.3 1 UNK -0.3826 56 O14 3.0489 1.7204 0.6343 O.3 1 UNK -0.3863 57 C39 -4.3629 1.1610 -1.1576 C.3 1 UNK -0.0301 58 C40 2.3785 1.9383 -1.6756 C.3 1 UNK -0.0336 59 H 1.3654 -0.2338 0.7278 H 1 UNK 0.0629 60 H1 -0.1993 0.0275 -1.0074 H 1 UNK 0.0349 61 H2 0.0735 1.3455 0.6726 H 1 UNK 0.0300 62 H3 1.0201 2.8300 0.9696 H 1 UNK 0.0300 63 H4 0.7197 -2.7270 -1.5496 H 1 UNK 0.0608 64 H5 0.5599 3.5001 -1.3621 H 1 UNK 0.0360 65 H6 -1.5657 -1.8377 -1.9570 H 1 UNK 0.0436 66 H7 -2.9473 3.1377 -1.0274 H 1 UNK 0.0385 67 H8 -1.8820 1.1620 -0.0133 H 1 UNK 0.0629 68 H9 -3.4254 -0.3984 1.7270 H 1 UNK 0.0764 69 H10 1.8501 -1.1391 -2.8825 H 1 UNK 0.0234 70 H11 1.2670 0.5078 -2.9095 H 1 UNK 0.0234 71 H12 0.1802 -0.8099 -3.2776 H 1 UNK 0.0234 72 H13 2.8530 -1.1999 -2.1954 H 1 UNK 0.0939 73 H14 3.9580 -3.1951 -1.1275 H 1 UNK 0.0702 74 H15 -1.4113 1.2462 -1.3666 H 1 UNK 0.0236 75 H16 0.0436 1.3431 -2.3293 H 1 UNK 0.0236 76 H17 -1.2562 2.4805 -2.5936 H 1 UNK 0.0236 77 H18 0.1691 -4.4215 0.1023 H 1 UNK 0.0911 78 H19 -1.4674 -4.0049 0.1462 H 1 UNK 0.0238 79 H20 -1.2499 -4.2502 -1.5701 H 1 UNK 0.0238 80 H21 -2.7962 -3.7207 -0.9522 H 1 UNK 0.0238 81 H22 5.1371 -1.9796 0.6314 H 1 UNK 0.0879 82 H23 5.6026 -1.7318 -2.9316 H 1 UNK 0.2103 83 H24 4.8329 0.4745 0.1925 H 1 UNK 0.0596 84 H25 3.0423 -3.4808 -0.0010 H 1 UNK 0.0343 85 H26 2.0224 -3.8212 -1.3872 H 1 UNK 0.0343 86 H27 6.8975 -0.8735 -1.5468 H 1 UNK 0.0346 87 H28 7.0512 -0.5633 0.1610 H 1 UNK 0.0346 88 H29 5.9124 -4.0768 -0.1880 H 1 UNK 0.2031 89 H30 6.5641 1.5579 -2.0478 H 1 UNK 0.0255 90 H31 6.7886 1.9011 -0.3493 H 1 UNK 0.0255 91 H32 5.3600 2.4756 -1.1753 H 1 UNK 0.0255 92 H33 -3.0758 4.2032 1.7877 H 1 UNK 0.0237 93 H34 -4.4496 3.7582 0.8040 H 1 UNK 0.0237 94 H35 -3.4428 5.1084 0.3389 H 1 UNK 0.0237 95 H36 0.6937 -6.1730 1.5085 H 1 UNK 0.0621 96 H37 8.0741 -2.5319 -1.3731 H 1 UNK 0.0778 97 H38 6.8735 -3.4598 -2.2396 H 1 UNK 0.0778 98 H39 8.0218 -4.2699 -1.2012 H 1 UNK 0.0778 99 H40 7.8850 -2.2777 1.0340 H 1 UNK 0.0778 100 H41 7.8860 -4.0201 1.1644 H 1 UNK 0.0778 101 H42 6.5929 -3.0909 1.8838 H 1 UNK 0.0778 102 H43 -2.8652 2.2802 2.4179 H 1 UNK 0.2099 103 H44 3.6121 -5.4255 1.5925 H 1 UNK 0.0648 104 H45 2.4937 -5.4537 3.8373 H 1 UNK 0.0255 105 H46 1.8788 -7.0537 3.4982 H 1 UNK 0.0255 106 H47 0.7798 -5.7735 3.9523 H 1 UNK 0.0255 107 H48 2.3530 -7.8792 0.8835 H 1 UNK 0.2100 108 H49 0.9844 3.9292 1.3982 H 1 UNK 0.1042 109 H50 0.7739 5.5152 2.1249 H 1 UNK 0.1042 110 H51 2.6300 4.9494 -0.9210 H 1 UNK 0.0584 111 H52 2.7538 3.5024 0.0541 H 1 UNK 0.0584 112 H53 4.8598 5.6636 0.0495 H 1 UNK 0.0582 113 H54 4.9364 4.2629 -0.9890 H 1 UNK 0.0582 114 H55 6.9520 3.4301 1.8262 H 1 UNK 0.0524 115 H56 6.8061 5.0329 1.1460 H 1 UNK 0.0524 116 H57 6.9346 3.6451 0.0923 H 1 UNK 0.0524 117 H58 -5.9341 -0.1965 1.6665 H 1 UNK 0.0299 118 H59 -5.3609 -1.8555 1.5080 H 1 UNK 0.0299 119 H60 -6.2507 -0.0915 -0.7688 H 1 UNK 0.0231 120 H61 -7.1689 -1.4131 -0.0881 H 1 UNK 0.0231 121 H62 -5.6665 -1.7312 -0.9216 H 1 UNK 0.0231 122 H63 4.8219 -5.5318 -2.7958 H 1 UNK 0.0524 123 H64 3.5922 -4.3480 -2.4223 H 1 UNK 0.0524 124 H65 3.1337 -5.9797 -2.8473 H 1 UNK 0.0524 125 H66 0.6282 -6.2764 -0.4943 H 1 UNK 0.0258 126 H67 1.8358 -7.4650 -0.9211 H 1 UNK 0.0258 127 H68 1.4727 -6.1551 -2.0191 H 1 UNK 0.0258 128 H69 -4.7196 1.7812 2.0337 H 1 UNK 0.2104 129 H70 2.8160 1.3995 1.5195 H 1 UNK 0.2103 130 H71 -3.6439 0.6209 -1.7375 H 1 UNK 0.0259 131 H72 -4.3806 2.1832 -1.4734 H 1 UNK 0.0259 132 H73 -5.3314 0.7279 -1.2968 H 1 UNK 0.0259 133 H74 1.5929 1.7204 -2.3686 H 1 UNK 0.0258 134 H75 3.2795 1.4578 -1.9952 H 1 UNK 0.0258 135 H76 2.5340 2.9961 -1.6337 H 1 UNK 0.0258 @BOND 1 1 13 1 2 1 54 1 3 2 1 1 4 4 2 1 5 2 14 1 6 5 3 1 7 6 4 1 8 4 16 1 9 7 5 1 10 5 19 1 11 8 6 1 12 6 21 1 13 7 25 2 14 10 8 1 15 8 28 2 16 9 7 1 17 9 32 1 18 11 9 1 19 11 36 1 20 53 11 1 21 12 10 1 22 12 48 1 23 13 15 1 24 15 17 1 25 15 18 1 26 17 22 1 27 17 23 1 28 18 24 1 29 16 20 1 30 20 26 1 31 20 27 1 32 22 29 1 33 22 30 1 34 24 29 1 35 24 31 1 36 25 41 1 37 26 40 1 38 27 33 1 39 30 34 1 40 30 35 1 41 33 37 1 42 33 38 1 43 37 39 1 44 40 37 1 45 40 50 1 46 40 52 1 47 41 42 1 48 42 43 1 49 43 44 1 50 44 45 1 51 45 46 1 52 46 47 1 53 48 49 1 54 50 51 1 55 53 12 1 56 53 55 1 57 53 57 1 58 54 3 1 59 54 56 1 60 54 58 1 61 1 59 1 62 2 60 1 63 3 61 1 64 3 62 1 65 4 63 1 66 5 64 1 67 6 65 1 68 9 66 1 69 11 67 1 70 12 68 1 71 14 69 1 72 14 70 1 73 14 71 1 74 15 72 1 75 17 73 1 76 19 74 1 77 19 75 1 78 19 76 1 79 20 77 1 80 21 78 1 81 21 79 1 82 21 80 1 83 22 81 1 84 23 82 1 85 24 83 1 86 26 84 1 87 26 85 1 88 29 86 1 89 29 87 1 90 30 88 1 91 31 89 1 92 31 90 1 93 31 91 1 94 32 92 1 95 32 93 1 96 32 94 1 97 33 95 1 98 34 96 1 99 34 97 1 100 34 98 1 101 35 99 1 102 35 100 1 103 35 101 1 104 36 102 1 105 37 103 1 106 38 104 1 107 38 105 1 108 38 106 1 109 39 107 1 110 42 108 1 111 42 109 1 112 44 110 1 113 44 111 1 114 45 112 1 115 45 113 1 116 47 114 1 117 47 115 1 118 47 116 1 119 48 117 1 120 48 118 1 121 49 119 1 122 49 120 1 123 49 121 1 124 51 122 1 125 51 123 1 126 51 124 1 127 52 125 1 128 52 126 1 129 52 127 1 130 55 128 1 131 56 129 1 132 57 130 1 133 57 131 1 134 57 132 1 135 58 133 1 136 58 134 1 137 58 135 1 @MOLECULE FDBD00642 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4946 -2.3100 -0.2952 O.2 1 UNK -0.2861 2 O1 3.7886 -1.2526 0.4700 O.co2 1 UNK -0.5443 3 O2 4.0613 0.8674 -0.3778 O.co2 1 UNK -0.5443 4 N -0.0473 1.4067 0.2899 N.4 1 UNK -0.1818 5 N1 -2.2994 0.5282 0.1939 N.4 1 UNK -0.3057 6 C -0.9554 0.3262 0.1414 C.3 1 UNK 0.2941 7 C1 -0.4389 -0.9651 -0.0620 C.3 1 UNK 0.1126 8 C2 -0.6368 2.7231 0.4990 C.3 1 UNK 0.1498 9 C3 1.3131 1.1832 0.2345 C.3 1 UNK 0.1856 10 C4 1.9023 -0.0032 0.0458 C.3 1 UNK 0.1081 11 C5 1.0280 -1.1914 -0.1200 C.2 1 UNK 0.2085 12 C6 -1.3101 -2.0466 -0.2110 C.3 1 UNK -0.0413 13 C7 -3.1185 -0.5384 0.0463 C.3 1 UNK 0.0184 14 C8 -0.8821 3.4310 -0.8228 C.3 1 UNK -0.0049 15 C9 -2.6788 -1.8320 -0.1561 C.3 1 UNK -0.0417 16 C10 3.3637 -0.0606 0.0127 C.2 1 UNK 0.0811 17 C11 -4.5842 -0.2658 0.1114 C.3 1 UNK -0.0243 18 H -2.6678 1.4300 0.3361 H 1 UNK 0.1712 19 H1 0.0292 3.3135 1.0929 H 1 UNK 0.1028 20 H2 -1.5760 2.5989 0.9964 H 1 UNK 0.1028 21 H3 1.9300 2.0026 0.3486 H 1 UNK 0.1385 22 H4 -0.9381 -2.9975 -0.3607 H 1 UNK 0.0628 23 H5 0.0483 3.5637 -1.3344 H 1 UNK 0.0291 24 H6 -1.3272 4.3864 -0.6385 H 1 UNK 0.0291 25 H7 -1.5401 2.8415 -1.4264 H 1 UNK 0.0291 26 H8 -3.3461 -2.6120 -0.2628 H 1 UNK 0.0635 27 H9 -4.7458 0.7797 0.2718 H 1 UNK 0.0292 28 H10 -5.0148 -0.8212 0.9183 H 1 UNK 0.0292 29 H11 -5.0430 -0.5605 -0.8092 H 1 UNK 0.0292 @BOND 1 1 11 2 2 2 16 ar 3 3 16 ar 4 4 6 1 5 4 8 1 6 4 9 1 7 5 6 1 8 5 13 1 9 6 7 1 10 7 11 1 11 7 12 1 12 8 14 1 13 9 10 1 14 10 11 1 15 10 16 1 16 12 15 1 17 13 15 1 18 13 17 1 19 5 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 12 22 1 24 14 23 1 25 14 24 1 26 14 25 1 27 15 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @MOLECULE FDBD00643 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3545 -0.0187 0.2822 N.3 1 UNK -0.2589 2 N1 4.2347 0.0116 -0.8405 N.3 1 UNK -0.2705 3 C 0.9643 0.0023 0.9374 C.3 1 UNK -0.0138 4 C1 -0.4414 0.0008 0.4389 C.ar 1 UNK -0.0461 5 C2 1.9824 0.0068 -0.2131 C.3 1 UNK 0.0144 6 C3 -1.1008 1.2082 0.2082 C.ar 1 UNK -0.0585 7 C4 -1.0967 -1.2079 0.2030 C.ar 1 UNK -0.0585 8 C5 -2.4153 1.2071 -0.2582 C.ar 1 UNK -0.0615 9 C6 -2.4113 -1.2089 -0.2636 C.ar 1 UNK -0.0615 10 C7 -3.0705 -0.0014 -0.4942 C.ar 1 UNK -0.0617 11 H 3.5228 0.7942 0.8749 H 1 UNK 0.1403 12 H1 4.0625 -0.8030 -1.4297 H 1 UNK 0.1368 13 H2 5.2013 -0.0023 -0.5152 H 1 UNK 0.1368 14 H3 1.1204 -0.8724 1.5336 H 1 UNK 0.0326 15 H4 1.1105 0.8931 1.5119 H 1 UNK 0.0326 16 H5 1.8183 -0.8555 -0.8251 H 1 UNK 0.0441 17 H6 1.8469 0.9068 -0.7757 H 1 UNK 0.0441 18 H7 -0.6160 2.1024 0.3826 H 1 UNK 0.0620 19 H8 -0.6090 -2.1012 0.3737 H 1 UNK 0.0620 20 H9 -2.9031 2.1004 -0.4287 H 1 UNK 0.0618 21 H10 -2.8962 -2.1030 -0.4382 H 1 UNK 0.0618 22 H11 -4.0430 -0.0022 -0.8394 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 5 1 3 3 4 1 4 3 5 1 5 4 6 ar 6 4 7 ar 7 6 8 ar 8 7 9 ar 9 8 10 ar 10 9 10 ar 11 1 11 1 12 2 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBD00644 188 189 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.1527 -5.0965 1.3824 C.3 1 UNK -0.0650 2 C1 -3.0596 -4.0157 1.4802 C.3 1 UNK -0.0533 3 C2 -3.6212 -2.7592 2.1742 C.3 1 UNK -0.0441 4 C3 -3.9247 -3.0691 3.6521 C.3 1 UNK -0.0624 5 C4 -2.5944 -1.6137 2.0952 C.3 1 UNK -0.0505 6 C5 -2.3810 -1.2110 0.6245 C.3 1 UNK -0.0524 7 C6 -1.3828 -0.0423 0.5468 C.3 1 UNK -0.0448 8 C7 -1.0290 0.2067 -0.9305 C.3 1 UNK 0.0240 9 C8 -0.0345 1.3266 -1.0604 C.2 1 UNK 0.2136 10 O -0.3914 2.3579 -1.6049 O.2 1 UNK -0.2758 11 N 1.2210 1.1758 -0.5884 N.am 1 UNK -0.3038 12 C9 1.6206 -0.0545 0.0762 C.3 1 UNK 0.1041 13 C10 1.5422 -1.2607 -0.8810 C.3 1 UNK 0.0143 14 C11 1.5651 -2.5771 -0.0795 C.3 1 UNK -0.0332 15 N1 0.3556 -2.6778 0.7507 N.4 1 UNK 0.2186 16 C12 3.0279 0.0713 0.5885 C.2 1 UNK 0.2342 17 O1 3.7669 0.9356 0.1441 O.2 1 UNK -0.2738 18 N2 3.4003 -0.8086 1.5378 N.am 1 UNK -0.3003 19 C13 4.7725 -0.7812 2.0141 C.3 1 UNK 0.1252 20 C14 4.9095 -1.5510 3.3417 C.3 1 UNK 0.0792 21 C15 4.0826 -0.8510 4.4366 C.3 1 UNK -0.0367 22 O2 4.4459 -2.8948 3.1794 O.3 1 UNK -0.3897 23 C16 5.6847 -1.3723 0.9772 C.2 1 UNK 0.2365 24 O3 5.2498 -2.2019 0.1939 O.2 1 UNK -0.2737 25 N3 6.9580 -0.9312 0.9636 N.am 1 UNK -0.3022 26 C17 7.8620 -1.4556 -0.0444 C.3 1 UNK 0.1042 27 C18 7.4047 -1.0252 -1.4526 C.3 1 UNK 0.0143 28 C19 7.9278 -2.0271 -2.4994 C.3 1 UNK -0.0332 29 N4 7.2980 -3.3379 -2.2836 N.4 1 UNK 0.2186 30 C20 9.2752 -0.9970 0.1754 C.2 1 UNK 0.2341 31 O4 9.5247 -0.0928 0.9568 O.2 1 UNK -0.2738 32 N5 10.2059 -1.6513 -0.5452 N.am 1 UNK -0.3024 33 C21 11.6008 -1.2556 -0.4546 C.3 1 UNK 0.1008 34 C22 12.3291 -1.9092 -1.6442 C.3 1 UNK -0.0103 35 C23 11.9572 -1.1653 -2.9385 C.3 1 UNK 0.0138 36 N6 12.8839 -0.0665 -3.1315 N.am 1 UNK -0.3136 37 C24 12.5336 0.9431 -3.9497 C.2 1 UNK 0.2359 38 O5 11.4621 0.9955 -4.5329 O.2 1 UNK -0.2737 39 C25 13.5587 2.0323 -4.1162 C.3 1 UNK 0.1252 40 N7 13.8299 2.6539 -2.8339 N.am 1 UNK -0.3003 41 C26 15.0565 2.5228 -2.2946 C.2 1 UNK 0.2342 42 O6 15.9606 1.8847 -2.8104 O.2 1 UNK -0.2738 43 C27 15.2772 3.2299 -0.9888 C.3 1 UNK 0.1042 44 C28 14.6388 2.4301 0.1643 C.3 1 UNK 0.0143 45 C29 15.4740 1.1676 0.4531 C.3 1 UNK -0.0332 46 N8 15.4012 0.8481 1.8857 N.4 1 UNK 0.2186 47 N9 16.6945 3.4396 -0.7484 N.am 1 UNK -0.3023 48 C30 17.0784 4.3627 0.1547 C.2 1 UNK 0.2341 49 O7 16.3047 5.0758 0.7724 O.2 1 UNK -0.2738 50 C31 18.5548 4.4815 0.3994 C.3 1 UNK 0.1042 51 C32 19.2603 4.9518 -0.8867 C.3 1 UNK 0.0143 52 C33 18.9252 6.4296 -1.1603 C.3 1 UNK -0.0332 53 N10 19.5783 6.8530 -2.4070 N.4 1 UNK 0.2186 54 N11 19.0520 3.1597 0.7258 N.am 1 UNK -0.3023 55 C34 18.7765 2.6274 1.9322 C.2 1 UNK 0.2340 56 O8 18.1943 3.2181 2.8276 O.2 1 UNK -0.2738 57 C35 19.2244 1.2102 2.1277 C.3 1 UNK 0.0996 58 C36 20.7110 1.1307 1.7176 C.3 1 UNK -0.0236 59 C37 21.3651 -0.1854 2.1790 C.3 1 UNK -0.0446 60 C38 22.8173 -0.2422 1.6711 C.3 1 UNK -0.0626 61 C39 21.3566 -0.2687 3.7171 C.3 1 UNK -0.0626 62 N12 18.4073 0.4171 1.2287 N.am 1 UNK -0.3025 63 C40 18.3947 -0.9256 1.3260 C.2 1 UNK 0.2343 64 O9 18.9860 -1.5578 2.1856 O.2 1 UNK -0.2738 65 C41 17.6010 -1.6625 0.2823 C.3 1 UNK 0.1034 66 C42 17.7840 -1.1039 -1.1483 C.3 1 UNK -0.0007 67 C43 19.1182 -0.3836 -1.3268 C.ar 1 UNK -0.0451 68 C44 19.1342 0.9941 -1.5625 C.ar 1 UNK -0.0585 69 C45 20.3528 1.6737 -1.6338 C.ar 1 UNK -0.0615 70 C46 21.5526 0.9716 -1.4937 C.ar 1 UNK -0.0617 71 C47 21.5362 -0.4147 -1.3191 C.ar 1 UNK -0.0615 72 C48 20.3183 -1.0950 -1.2432 C.ar 1 UNK -0.0585 73 N13 16.1902 -1.6431 0.6212 N.am 1 UNK -0.3022 74 C49 15.7631 -2.2860 1.7264 C.2 1 UNK 0.2341 75 O10 16.5039 -2.8984 2.4788 O.2 1 UNK -0.2738 76 C50 14.2872 -2.2354 2.0125 C.3 1 UNK 0.1042 77 C51 13.7932 -3.6284 2.4576 C.3 1 UNK 0.0143 78 C52 13.9006 -4.6239 1.2866 C.3 1 UNK -0.0332 79 N14 13.3222 -5.9152 1.6834 N.4 1 UNK 0.2186 80 N15 13.5739 -1.7642 0.8368 N.am 1 UNK -0.3023 81 C53 12.2264 -1.7348 0.8257 C.2 1 UNK 0.2340 82 O11 11.5273 -2.0743 1.7672 O.2 1 UNK -0.2738 83 C54 13.1522 3.1230 -5.1291 C.3 1 UNK 0.0792 84 C55 13.0186 2.5245 -6.5421 C.3 1 UNK -0.0367 85 O12 11.9253 3.7440 -4.7356 O.3 1 UNK -0.3897 86 H -3.7541 -5.9643 0.8997 H 1 UNK 0.0230 87 H1 -4.9773 -4.7194 0.8142 H 1 UNK 0.0230 88 H2 -4.4861 -5.3566 2.3653 H 1 UNK 0.0230 89 H3 -2.7268 -3.7583 0.4964 H 1 UNK 0.0265 90 H4 -2.2396 -4.3963 2.0527 H 1 UNK 0.0265 91 H5 -4.5227 -2.4643 1.6791 H 1 UNK 0.0298 92 H6 -3.0231 -3.3639 4.1471 H 1 UNK 0.0232 93 H7 -4.6397 -3.8630 3.7105 H 1 UNK 0.0232 94 H8 -4.3222 -2.1956 4.1253 H 1 UNK 0.0232 95 H9 -1.6650 -1.9393 2.5136 H 1 UNK 0.0268 96 H10 -2.9593 -0.7712 2.6447 H 1 UNK 0.0268 97 H11 -3.3154 -0.9097 0.1990 H 1 UNK 0.0265 98 H12 -1.9917 -2.0465 0.0811 H 1 UNK 0.0265 99 H13 -0.4963 -0.2890 1.0928 H 1 UNK 0.0270 100 H14 -1.8184 0.8382 0.9709 H 1 UNK 0.0270 101 H15 -1.9190 0.4642 -1.4657 H 1 UNK 0.0358 102 H16 -0.5961 -0.6847 -1.3342 H 1 UNK 0.0358 103 H17 1.8727 1.9059 -0.6951 H 1 UNK 0.1495 104 H18 0.9458 -0.2173 0.8904 H 1 UNK 0.0596 105 H19 2.3787 -1.2380 -1.5478 H 1 UNK 0.0340 106 H20 0.6302 -1.2063 -1.4380 H 1 UNK 0.0340 107 H21 2.4301 -2.5943 0.5500 H 1 UNK 0.0814 108 H22 1.5962 -3.4031 -0.7590 H 1 UNK 0.0814 109 H23 0.3224 -1.8918 1.3999 H 1 UNK 0.1994 110 H24 0.3755 -3.5520 1.2759 H 1 UNK 0.1994 111 H25 -0.4701 -2.6595 0.1522 H 1 UNK 0.1994 112 H26 2.7554 -1.4574 1.9017 H 1 UNK 0.1496 113 H27 5.0499 0.2373 2.1888 H 1 UNK 0.0621 114 H28 5.9402 -1.5671 3.6285 H 1 UNK 0.0614 115 H29 3.0519 -0.8349 4.1497 H 1 UNK 0.0255 116 H30 4.4335 0.1520 4.5622 H 1 UNK 0.0255 117 H31 4.1879 -1.3838 5.3585 H 1 UNK 0.0255 118 H32 3.5115 -2.8853 2.9193 H 1 UNK 0.2099 119 H33 7.2682 -0.2684 1.6222 H 1 UNK 0.1495 120 H34 7.8375 -2.5222 0.0376 H 1 UNK 0.0596 121 H35 7.7906 -0.0510 -1.6692 H 1 UNK 0.0340 122 H36 6.3354 -1.0048 -1.4862 H 1 UNK 0.0340 123 H37 8.9892 -2.1216 -2.4029 H 1 UNK 0.0814 124 H38 7.6879 -1.6743 -3.4807 H 1 UNK 0.0814 125 H39 7.5263 -3.6749 -1.3483 H 1 UNK 0.1994 126 H40 7.6447 -4.0001 -2.9776 H 1 UNK 0.1994 127 H41 6.2861 -3.2481 -2.3751 H 1 UNK 0.1994 128 H42 9.9416 -2.3962 -1.1321 H 1 UNK 0.1495 129 H43 11.6757 -0.1884 -0.4724 H 1 UNK 0.0595 130 H44 12.0345 -2.9347 -1.7240 H 1 UNK 0.0303 131 H45 13.3867 -1.8551 -1.4908 H 1 UNK 0.0303 132 H46 10.9602 -0.7848 -2.8603 H 1 UNK 0.0463 133 H47 12.0116 -1.8359 -3.7705 H 1 UNK 0.0463 134 H48 13.7545 -0.0592 -2.6718 H 1 UNK 0.1487 135 H49 14.4340 1.5567 -4.5069 H 1 UNK 0.0621 136 H50 13.1290 3.1629 -2.3660 H 1 UNK 0.1496 137 H51 14.8067 4.1896 -1.0383 H 1 UNK 0.0596 138 H52 13.6454 2.1430 -0.1106 H 1 UNK 0.0340 139 H53 14.6091 3.0410 1.0423 H 1 UNK 0.0340 140 H54 16.4930 1.3438 0.1785 H 1 UNK 0.0814 141 H55 15.0877 0.3472 -0.1150 H 1 UNK 0.0814 142 H56 15.7693 1.6299 2.4276 H 1 UNK 0.1994 143 H57 15.9539 0.0123 2.0762 H 1 UNK 0.1994 144 H58 14.4298 0.6803 2.1477 H 1 UNK 0.1994 145 H59 17.3663 2.9135 -1.2395 H 1 UNK 0.1495 146 H60 18.7409 5.1809 1.1875 H 1 UNK 0.0596 147 H61 18.9296 4.3549 -1.7109 H 1 UNK 0.0340 148 H62 20.3183 4.8480 -0.7652 H 1 UNK 0.0340 149 H63 19.2780 7.0321 -0.3495 H 1 UNK 0.0814 150 H64 17.8656 6.5456 -1.2535 H 1 UNK 0.0814 151 H65 20.5882 6.7418 -2.3165 H 1 UNK 0.1994 152 H66 19.3591 7.8322 -2.5901 H 1 UNK 0.1994 153 H67 19.2409 6.2788 -3.1796 H 1 UNK 0.1994 154 H68 19.5867 2.6550 0.0711 H 1 UNK 0.1495 155 H69 19.1244 0.8656 3.1357 H 1 UNK 0.0594 156 H70 21.2361 1.9515 2.1598 H 1 UNK 0.0290 157 H71 20.7627 1.1698 0.6496 H 1 UNK 0.0290 158 H72 20.8111 -1.0096 1.7806 H 1 UNK 0.0296 159 H73 23.3678 0.5833 2.0716 H 1 UNK 0.0232 160 H74 22.8237 -0.1902 0.6024 H 1 UNK 0.0232 161 H75 23.2698 -1.1592 1.9863 H 1 UNK 0.0232 162 H76 21.9093 0.5532 4.1219 H 1 UNK 0.0232 163 H77 21.8070 -1.1885 4.0270 H 1 UNK 0.0232 164 H78 20.3476 -0.2287 4.0709 H 1 UNK 0.0232 165 H79 17.8589 0.8633 0.5436 H 1 UNK 0.1495 166 H80 17.9788 -2.6636 0.2794 H 1 UNK 0.0598 167 H81 16.9915 -0.4143 -1.3517 H 1 UNK 0.0336 168 H82 17.7676 -1.9319 -1.8259 H 1 UNK 0.0336 169 H83 18.2476 1.5082 -1.6836 H 1 UNK 0.0620 170 H84 20.3667 2.6937 -1.7899 H 1 UNK 0.0618 171 H85 22.4518 1.4773 -1.5192 H 1 UNK 0.0618 172 H86 22.4238 -0.9361 -1.2462 H 1 UNK 0.0618 173 H87 20.3049 -2.1202 -1.1257 H 1 UNK 0.0620 174 H88 15.5493 -1.1637 0.0479 H 1 UNK 0.1495 175 H89 14.0959 -1.5484 2.8102 H 1 UNK 0.0596 176 H90 12.7726 -3.5590 2.7713 H 1 UNK 0.0340 177 H91 14.3993 -3.9735 3.2690 H 1 UNK 0.0340 178 H92 14.9299 -4.7592 1.0274 H 1 UNK 0.0814 179 H93 13.3666 -4.2393 0.4429 H 1 UNK 0.0814 180 H94 13.8306 -6.2827 2.4877 H 1 UNK 0.1994 181 H95 13.3934 -6.5727 0.9068 H 1 UNK 0.1994 182 H96 12.3411 -5.7866 1.9311 H 1 UNK 0.1994 183 H97 14.0772 -1.4653 0.0452 H 1 UNK 0.1495 184 H98 13.9198 3.8683 -5.1451 H 1 UNK 0.0614 185 H99 12.2535 1.7765 -6.5417 H 1 UNK 0.0255 186 H100 13.9491 2.0828 -6.8318 H 1 UNK 0.0255 187 H101 12.7604 3.2985 -7.2343 H 1 UNK 0.0255 188 H102 11.2185 3.0800 -4.7163 H 1 UNK 0.2099 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 2 10 9 11 am 11 11 12 1 12 12 13 1 13 12 16 1 14 13 14 1 15 14 15 1 16 16 17 2 17 16 18 am 18 18 19 1 19 19 20 1 20 19 23 1 21 20 21 1 22 20 22 1 23 23 24 2 24 23 25 am 25 25 26 1 26 26 27 1 27 26 30 1 28 27 28 1 29 28 29 1 30 30 31 2 31 30 32 am 32 32 33 1 33 33 34 1 34 33 81 1 35 34 35 1 36 35 36 1 37 36 37 am 38 37 38 2 39 37 39 1 40 39 40 1 41 39 83 1 42 40 41 am 43 41 42 2 44 41 43 1 45 43 44 1 46 43 47 1 47 44 45 1 48 45 46 1 49 47 48 am 50 48 49 2 51 48 50 1 52 50 51 1 53 50 54 1 54 51 52 1 55 52 53 1 56 54 55 am 57 55 56 2 58 55 57 1 59 57 58 1 60 57 62 1 61 58 59 1 62 59 60 1 63 59 61 1 64 62 63 am 65 63 64 2 66 63 65 1 67 65 66 1 68 65 73 1 69 66 67 1 70 67 68 ar 71 67 72 ar 72 68 69 ar 73 69 70 ar 74 70 71 ar 75 71 72 ar 76 73 74 am 77 74 75 2 78 74 76 1 79 76 77 1 80 76 80 1 81 77 78 1 82 78 79 1 83 80 81 am 84 81 82 2 85 83 84 1 86 83 85 1 87 1 86 1 88 1 87 1 89 1 88 1 90 2 89 1 91 2 90 1 92 3 91 1 93 4 92 1 94 4 93 1 95 4 94 1 96 5 95 1 97 5 96 1 98 6 97 1 99 6 98 1 100 7 99 1 101 7 100 1 102 8 101 1 103 8 102 1 104 11 103 1 105 12 104 1 106 13 105 1 107 13 106 1 108 14 107 1 109 14 108 1 110 15 109 1 111 15 110 1 112 15 111 1 113 18 112 1 114 19 113 1 115 20 114 1 116 21 115 1 117 21 116 1 118 21 117 1 119 22 118 1 120 25 119 1 121 26 120 1 122 27 121 1 123 27 122 1 124 28 123 1 125 28 124 1 126 29 125 1 127 29 126 1 128 29 127 1 129 32 128 1 130 33 129 1 131 34 130 1 132 34 131 1 133 35 132 1 134 35 133 1 135 36 134 1 136 39 135 1 137 40 136 1 138 43 137 1 139 44 138 1 140 44 139 1 141 45 140 1 142 45 141 1 143 46 142 1 144 46 143 1 145 46 144 1 146 47 145 1 147 50 146 1 148 51 147 1 149 51 148 1 150 52 149 1 151 52 150 1 152 53 151 1 153 53 152 1 154 53 153 1 155 54 154 1 156 57 155 1 157 58 156 1 158 58 157 1 159 59 158 1 160 60 159 1 161 60 160 1 162 60 161 1 163 61 162 1 164 61 163 1 165 61 164 1 166 62 165 1 167 65 166 1 168 66 167 1 169 66 168 1 170 68 169 1 171 69 170 1 172 70 171 1 173 71 172 1 174 72 173 1 175 73 174 1 176 76 175 1 177 77 176 1 178 77 177 1 179 78 178 1 180 78 179 1 181 79 180 1 182 79 181 1 183 79 182 1 184 80 183 1 185 83 184 1 186 84 185 1 187 84 186 1 188 84 187 1 189 85 188 1 @MOLECULE FDBD00645 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6271 0.8245 0.9147 O.3 1 UNK -0.4586 2 O1 3.9773 -0.6459 -0.7646 O.3 1 UNK -0.4554 3 O2 0.2010 0.3572 -1.1907 O.2 1 UNK -0.2498 4 N -4.0597 0.1613 -0.3161 N.4 1 UNK 0.2470 5 C -4.9247 -1.1030 -0.4092 C.3 1 UNK -0.0247 6 C1 -4.8239 1.2030 0.5122 C.3 1 UNK -0.0247 7 C2 -2.7458 -0.1438 0.3042 C.3 1 UNK 0.0052 8 C3 -3.8761 0.7195 -1.7339 C.3 1 UNK -0.0407 9 C4 -4.2098 -2.1121 -1.2934 C.3 1 UNK -0.0218 10 C5 -6.2869 -0.7155 -0.9620 C.3 1 UNK -0.0218 11 C6 -4.0087 2.4859 0.5436 C.3 1 UNK -0.0218 12 C7 -5.0587 0.6354 1.9028 C.3 1 UNK -0.0218 13 C8 -1.9090 1.1195 0.3509 C.3 1 UNK 0.1321 14 C9 1.6174 0.1798 0.7508 C.3 1 UNK 0.1131 15 C10 0.3348 0.4558 0.0215 C.2 1 UNK 0.3194 16 C11 2.0233 -1.2592 0.5654 C.ar 1 UNK 0.0131 17 C12 2.6891 1.1364 0.2970 C.ar 1 UNK 0.0131 18 C13 3.1574 -1.5858 -0.1856 C.ar 1 UNK 0.1327 19 C14 3.7864 0.6763 -0.4384 C.ar 1 UNK 0.1327 20 C15 1.2611 -2.2932 1.1294 C.ar 1 UNK -0.0540 21 C16 2.5946 2.5049 0.5915 C.ar 1 UNK -0.0540 22 C17 3.5160 -2.9222 -0.3835 C.ar 1 UNK -0.0190 23 C18 4.7652 1.5686 -0.8850 C.ar 1 UNK -0.0190 24 C19 1.6235 -3.6270 0.9372 C.ar 1 UNK -0.0612 25 C20 3.5754 3.3943 0.1512 C.ar 1 UNK -0.0612 26 C21 2.7489 -3.9411 0.1787 C.ar 1 UNK -0.0583 27 C22 4.6590 2.9264 -0.5887 C.ar 1 UNK -0.0583 28 H -5.0742 -1.5529 0.5500 H 1 UNK 0.0846 29 H1 -5.7778 1.4289 0.0832 H 1 UNK 0.0846 30 H2 -2.2400 -0.8864 -0.2768 H 1 UNK 0.0849 31 H3 -2.8951 -0.5121 1.2977 H 1 UNK 0.0849 32 H4 -4.8342 0.9317 -2.1605 H 1 UNK 0.0778 33 H5 -3.3685 -0.0027 -2.3386 H 1 UNK 0.0778 34 H6 -3.2977 1.6187 -1.6911 H 1 UNK 0.0778 35 H7 -4.0475 -1.6862 -2.2615 H 1 UNK 0.0284 36 H8 -4.8104 -2.9927 -1.3873 H 1 UNK 0.0284 37 H9 -3.2684 -2.3677 -0.8538 H 1 UNK 0.0284 38 H10 -6.1657 -0.2619 -1.9235 H 1 UNK 0.0284 39 H11 -6.7574 -0.0217 -0.2971 H 1 UNK 0.0284 40 H12 -6.8963 -1.5902 -1.0545 H 1 UNK 0.0284 41 H13 -3.0474 2.2873 0.9694 H 1 UNK 0.0284 42 H14 -4.5172 3.2172 1.1365 H 1 UNK 0.0284 43 H15 -3.8878 2.8561 -0.4530 H 1 UNK 0.0284 44 H16 -4.1181 0.4003 2.3556 H 1 UNK 0.0284 45 H17 -5.6514 -0.2525 1.8302 H 1 UNK 0.0284 46 H18 -5.5718 1.3588 2.5014 H 1 UNK 0.0284 47 H19 -1.7829 1.5002 -0.6411 H 1 UNK 0.0752 48 H20 -2.4033 1.8515 0.9548 H 1 UNK 0.0752 49 H21 1.4719 0.3368 1.7992 H 1 UNK 0.0514 50 H22 0.4257 -2.0656 1.6909 H 1 UNK 0.0622 51 H23 1.7931 2.8566 1.1383 H 1 UNK 0.0622 52 H24 4.3493 -3.1546 -0.9462 H 1 UNK 0.0654 53 H25 5.5670 1.2219 -1.4345 H 1 UNK 0.0654 54 H26 1.0576 -4.3809 1.3571 H 1 UNK 0.0618 55 H27 3.4980 4.3990 0.3737 H 1 UNK 0.0618 56 H28 3.0145 -4.9277 0.0331 H 1 UNK 0.0619 57 H29 5.3827 3.5847 -0.9172 H 1 UNK 0.0619 @BOND 1 1 13 1 2 1 15 1 3 2 18 1 4 2 19 1 5 3 15 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 5 10 1 12 6 11 1 13 6 12 1 14 7 13 1 15 14 15 1 16 14 16 1 17 14 17 1 18 16 18 ar 19 16 20 ar 20 17 19 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 24 ar 25 21 25 ar 26 22 26 ar 27 23 27 ar 28 24 26 ar 29 25 27 ar 30 5 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 14 49 1 52 20 50 1 53 21 51 1 54 22 52 1 55 23 53 1 56 24 54 1 57 25 55 1 58 26 56 1 59 27 57 1 @MOLECULE FDBD00646 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0614 1.1501 0.2674 O.3 1 UNK -0.3912 2 O1 -5.8575 0.1485 0.4388 O.3 1 UNK -0.5068 3 C 2.6642 0.5840 0.1481 C.3 1 UNK -0.0030 4 C1 1.9839 -0.6954 -0.3789 C.3 1 UNK -0.0298 5 C2 0.5151 -0.7803 0.0353 C.3 1 UNK -0.0305 6 C3 -0.2462 0.4358 -0.5745 C.3 1 UNK -0.0125 7 C4 4.0948 0.3353 -0.3668 C.3 1 UNK 0.0609 8 C5 1.9554 1.7926 -0.4751 C.3 1 UNK -0.0445 9 C6 2.9440 -1.8059 0.0383 C.3 1 UNK -0.0470 10 C7 0.4403 1.7758 -0.1954 C.3 1 UNK -0.0454 11 C8 4.3365 -1.1612 -0.0876 C.3 1 UNK -0.0261 12 C9 -0.1545 -2.0728 -0.4353 C.3 1 UNK -0.0454 13 C10 2.6653 0.7312 1.6914 C.3 1 UNK -0.0569 14 C11 -1.7395 0.3642 -0.2672 C.ar 1 UNK -0.0406 15 C12 -1.5687 -2.1589 0.1309 C.3 1 UNK -0.0270 16 C13 -2.3535 -0.8743 0.0218 C.ar 1 UNK -0.0405 17 C14 -2.5552 1.5065 -0.3511 C.ar 1 UNK -0.0546 18 C15 -3.7366 -0.9297 0.2693 C.ar 1 UNK -0.0167 19 C16 -3.9294 1.4358 -0.1121 C.ar 1 UNK -0.0199 20 C17 -4.5198 0.2188 0.2029 C.ar 1 UNK 0.1171 21 H 4.8783 2.0820 0.0702 H 1 UNK 0.2098 22 H1 -6.2532 -0.6739 0.6511 H 1 UNK 0.2921 23 H2 1.8530 -0.7511 -1.4394 H 1 UNK 0.0310 24 H3 0.4766 -0.7701 1.1046 H 1 UNK 0.0310 25 H4 -0.1851 0.3898 -1.6418 H 1 UNK 0.0352 26 H5 4.1898 0.5861 -1.4026 H 1 UNK 0.0599 27 H6 2.1122 1.7780 -1.5335 H 1 UNK 0.0272 28 H7 2.3641 2.6793 -0.0374 H 1 UNK 0.0272 29 H8 2.8554 -2.6500 -0.6133 H 1 UNK 0.0269 30 H9 2.7471 -2.1716 1.0244 H 1 UNK 0.0269 31 H10 0.2870 1.9510 0.8490 H 1 UNK 0.0271 32 H11 0.0000 2.5375 -0.8043 H 1 UNK 0.0271 33 H12 4.8859 -1.2846 0.8223 H 1 UNK 0.0290 34 H13 4.9072 -1.6163 -0.8700 H 1 UNK 0.0290 35 H14 0.4157 -2.9121 -0.0957 H 1 UNK 0.0271 36 H15 -0.2014 -2.0771 -1.5043 H 1 UNK 0.0271 37 H16 3.1593 -0.1107 2.1296 H 1 UNK 0.0236 38 H17 1.6568 0.7774 2.0460 H 1 UNK 0.0236 39 H18 3.1806 1.6286 1.9637 H 1 UNK 0.0236 40 H19 -1.5013 -2.4251 1.1651 H 1 UNK 0.0313 41 H20 -2.0905 -2.8904 -0.4500 H 1 UNK 0.0313 42 H21 -2.1301 2.4149 -0.5941 H 1 UNK 0.0622 43 H22 -4.1765 -1.8335 0.5032 H 1 UNK 0.0657 44 H23 -4.5070 2.2891 -0.1696 H 1 UNK 0.0654 @BOND 1 1 7 1 2 2 20 1 3 3 4 1 4 3 7 1 5 3 8 1 6 3 13 1 7 4 5 1 8 4 9 1 9 5 6 1 10 5 12 1 11 6 10 1 12 6 14 1 13 7 11 1 14 8 10 1 15 9 11 1 16 12 15 1 17 14 16 ar 18 14 17 ar 19 15 16 1 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 19 20 ar 24 1 21 1 25 2 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 7 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 19 44 1 @MOLECULE FDBD00647 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6687 2.2790 -0.1329 O.co2 1 UNK -0.5446 2 O1 1.6167 2.2850 -1.0887 O.co2 1 UNK -0.5446 3 N 0.0318 0.3523 0.1656 N.pl3 1 UNK -0.3138 4 C -2.3804 0.6045 0.4483 C.ar 1 UNK -0.0264 5 C1 -1.2848 -0.0574 -0.1133 C.ar 1 UNK 0.0345 6 C2 -3.6783 0.1814 0.1612 C.ar 1 UNK -0.0458 7 C3 1.2565 -0.3487 0.2338 C.ar 1 UNK 0.0403 8 C4 -1.4977 -1.1458 -0.9640 C.ar 1 UNK -0.0403 9 C5 -3.8857 -0.9053 -0.6885 C.ar 1 UNK -0.0585 10 C6 -2.1623 1.7720 1.3587 C.3 1 UNK -0.0377 11 C7 -2.7955 -1.5687 -1.2512 C.ar 1 UNK -0.0597 12 C8 2.4607 0.2809 -0.0817 C.ar 1 UNK 0.0184 13 C9 -4.8633 0.8752 0.7488 C.3 1 UNK -0.0394 14 C10 1.2510 -1.6881 0.6234 C.ar 1 UNK -0.0399 15 C11 3.6592 -0.4290 -0.0075 C.ar 1 UNK -0.0511 16 C12 2.4496 -2.3979 0.6976 C.ar 1 UNK -0.0600 17 C13 3.6534 -1.7684 0.3822 C.ar 1 UNK -0.0610 18 C14 2.5005 1.6789 -0.4920 C.2 1 UNK 0.0734 19 H 0.1162 1.3158 0.3491 H 1 UNK 0.1522 20 H1 -0.6922 -1.6381 -1.3809 H 1 UNK 0.0636 21 H2 -4.8459 -1.2184 -0.9008 H 1 UNK 0.0620 22 H3 -1.1127 1.9517 1.4631 H 1 UNK 0.0278 23 H4 -2.5850 1.5597 2.3185 H 1 UNK 0.0278 24 H5 -2.6333 2.6394 0.9455 H 1 UNK 0.0278 25 H6 -2.9490 -2.3724 -1.8800 H 1 UNK 0.0618 26 H7 -4.5328 1.6798 1.3719 H 1 UNK 0.0278 27 H8 -5.4295 0.1807 1.3335 H 1 UNK 0.0278 28 H9 -5.4765 1.2621 -0.0381 H 1 UNK 0.0278 29 H10 0.3602 -2.1539 0.8568 H 1 UNK 0.0636 30 H11 4.5501 0.0367 -0.2409 H 1 UNK 0.0625 31 H12 2.4455 -3.3888 0.9859 H 1 UNK 0.0618 32 H13 4.5401 -2.2936 0.4371 H 1 UNK 0.0618 @BOND 1 1 18 ar 2 2 18 ar 3 3 5 1 4 3 7 1 5 4 5 ar 6 4 6 ar 7 4 10 1 8 5 8 ar 9 6 9 ar 10 6 13 1 11 7 12 ar 12 7 14 ar 13 8 11 ar 14 9 11 ar 15 12 15 ar 16 12 18 1 17 14 16 ar 18 15 17 ar 19 16 17 ar 20 3 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 33 17 32 1 @MOLECULE FDBD00648 52 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3721 -2.2067 0.0453 O.3 1 UNK -0.3817 2 O1 0.1767 0.8358 1.6786 O.2 1 UNK -0.2754 3 O2 2.7190 1.2509 -1.2654 O.2 1 UNK -0.2738 4 O3 -3.7290 -1.1851 -1.4006 O.2 1 UNK -0.2709 5 O4 -5.8290 -1.3925 0.2879 O.3 1 UNK -0.2951 6 N 0.9079 -0.4225 -0.1257 N.am 1 UNK -0.3032 7 N1 3.8944 1.2220 0.7306 N.am 1 UNK -0.3168 8 N2 -4.5163 -1.2921 0.7674 N.am 1 UNK -0.1953 9 C 2.9498 -1.8658 -0.1596 C.3 1 UNK -0.0108 10 C1 2.2784 -0.5415 0.3109 C.3 1 UNK 0.1042 11 C2 -1.4309 0.2260 -0.0376 C.3 1 UNK 0.0703 12 C3 -2.2500 1.4922 0.2960 C.3 1 UNK -0.0367 13 C4 -1.9357 2.7176 -0.5911 C.3 1 UNK -0.0459 14 C5 -0.0435 0.2694 0.6101 C.2 1 UNK 0.2197 15 C6 4.3917 -2.0083 0.3647 C.3 1 UNK -0.0579 16 C7 2.9797 -1.9411 -1.6991 C.3 1 UNK -0.0579 17 C8 2.1266 -3.0691 0.3507 C.3 1 UNK -0.0579 18 C9 -2.1391 -1.0722 0.4177 C.3 1 UNK 0.1438 19 C10 2.9749 0.7270 -0.1822 C.2 1 UNK 0.2336 20 C11 -0.4590 3.0953 -0.4399 C.3 1 UNK -0.0626 21 C12 -2.8097 3.9265 -0.2520 C.3 1 UNK -0.0626 22 C13 -3.5340 -1.1919 -0.1870 C.2 1 UNK 0.2648 23 C14 4.6493 2.4264 0.4803 C.3 1 UNK 0.0001 24 H -0.4834 -2.1358 0.4274 H 1 UNK 0.2105 25 H1 -6.4425 -1.4580 1.0364 H 1 UNK 0.2414 26 H2 0.6394 -0.8459 -0.9730 H 1 UNK 0.1495 27 H3 4.0365 0.7368 1.5754 H 1 UNK 0.1484 28 H4 -4.3106 -1.2933 1.7302 H 1 UNK 0.1823 29 H5 2.3507 -0.6126 1.3761 H 1 UNK 0.0600 30 H6 -1.3369 0.2156 -1.1034 H 1 UNK 0.0425 31 H7 -2.0528 1.7581 1.3135 H 1 UNK 0.0276 32 H8 -3.2753 1.2445 0.1164 H 1 UNK 0.0276 33 H9 -2.1498 2.4420 -1.6026 H 1 UNK 0.0296 34 H10 4.9793 -1.1826 0.0214 H 1 UNK 0.0236 35 H11 4.8144 -2.9220 0.0022 H 1 UNK 0.0236 36 H12 4.3827 -2.0193 1.4346 H 1 UNK 0.0236 37 H13 3.5444 -1.1185 -2.0855 H 1 UNK 0.0236 38 H14 1.9800 -1.8967 -2.0779 H 1 UNK 0.0236 39 H15 3.4355 -2.8604 -2.0024 H 1 UNK 0.0236 40 H16 2.0864 -3.0461 1.4197 H 1 UNK 0.0236 41 H17 2.5893 -3.9792 0.0306 H 1 UNK 0.0236 42 H18 1.1338 -3.0155 -0.0448 H 1 UNK 0.0236 43 H19 -2.2324 -1.0287 1.4827 H 1 UNK 0.0698 44 H20 -0.2628 3.3677 0.5761 H 1 UNK 0.0232 45 H21 -0.2350 3.9225 -1.0806 H 1 UNK 0.0232 46 H22 0.1523 2.2595 -0.7095 H 1 UNK 0.0232 47 H23 -2.6215 4.2311 0.7563 H 1 UNK 0.0232 48 H24 -3.8410 3.6620 -0.3581 H 1 UNK 0.0232 49 H25 -2.5779 4.7320 -0.9170 H 1 UNK 0.0232 50 H26 4.3771 2.8261 -0.4742 H 1 UNK 0.0426 51 H27 5.6950 2.1998 0.4870 H 1 UNK 0.0426 52 H28 4.4355 3.1462 1.2425 H 1 UNK 0.0426 @BOND 1 1 18 1 2 2 14 2 3 3 19 2 4 4 22 2 5 5 8 1 6 6 10 1 7 6 14 am 8 7 19 am 9 7 23 1 10 8 22 am 11 9 10 1 12 9 15 1 13 9 16 1 14 9 17 1 15 10 19 1 16 11 12 1 17 11 14 1 18 11 18 1 19 12 13 1 20 13 20 1 21 13 21 1 22 18 22 1 23 1 24 1 24 5 25 1 25 6 26 1 26 7 27 1 27 8 28 1 28 10 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 15 34 1 34 15 35 1 35 15 36 1 36 16 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 17 41 1 41 17 42 1 42 18 43 1 43 20 44 1 44 20 45 1 45 20 46 1 46 21 47 1 47 21 48 1 48 21 49 1 49 23 50 1 50 23 51 1 51 23 52 1 @MOLECULE FDBD00649 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5840 0.3522 0.0637 O.3 1 UNK -0.3196 2 O1 -3.7999 0.9358 -0.9813 O.2 1 UNK -0.2650 3 O2 4.2188 -1.4320 -1.3409 O.3 1 UNK -0.3927 4 N 0.4335 0.9970 0.6027 N.2 1 UNK -0.0989 5 N1 -0.6945 -1.1578 0.5860 N.2 1 UNK -0.1176 6 N2 -1.2428 2.2145 -0.2604 N.2 1 UNK -0.2933 7 N3 -2.9368 -1.0947 -0.2715 N.am 1 UNK -0.2536 8 N4 -1.9471 -3.0975 0.4806 N.pl3 1 UNK -0.2897 9 C -0.6018 0.1571 0.3712 C.2 1 UNK 0.4821 10 C1 1.7296 0.6821 1.1503 C.3 1 UNK 0.2632 11 C2 -1.6158 0.9044 -0.1528 C.2 1 UNK 0.2530 12 C3 -0.0043 2.2397 0.2026 C.2 1 UNK 0.2536 13 C4 -2.8759 0.2839 -0.5102 C.2 1 UNK 0.2913 14 C5 -1.9089 -1.7472 0.2401 C.2 1 UNK 0.3555 15 C6 3.8997 0.0529 0.5095 C.3 1 UNK 0.0771 16 C7 4.7623 -0.2903 -0.6896 C.3 1 UNK 0.0678 17 H 4.7662 -1.6570 -2.1094 H 1 UNK 0.2095 18 H1 0.0496 -1.6788 0.9655 H 1 UNK 0.4627 19 H2 -1.7749 2.9681 -0.6043 H 1 UNK 0.1714 20 H3 -3.7613 -1.5866 -0.4892 H 1 UNK 0.1760 21 H4 -1.1619 -3.5518 0.8631 H 1 UNK 0.1493 22 H5 -2.7597 -3.6121 0.2707 H 1 UNK 0.1493 23 H6 2.1189 1.5281 1.6773 H 1 UNK 0.1378 24 H7 1.6600 -0.1358 1.8366 H 1 UNK 0.1378 25 H8 0.5700 3.0953 0.2579 H 1 UNK 0.1601 26 H9 3.8702 -0.7803 1.1802 H 1 UNK 0.0585 27 H10 4.3098 0.8999 1.0187 H 1 UNK 0.0585 28 H11 4.7776 0.5365 -1.3687 H 1 UNK 0.0580 29 H12 5.7611 -0.4996 -0.3678 H 1 UNK 0.0580 @BOND 1 1 10 1 2 1 15 1 3 2 13 2 4 3 16 1 5 4 9 1 6 4 10 1 7 4 12 2 8 5 9 2 9 5 14 1 10 6 11 2 11 6 12 1 12 7 13 am 13 7 14 2 14 8 14 1 15 9 11 1 16 11 13 1 17 15 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 10 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 @MOLECULE FDBD00650 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6881 -0.1815 -0.2526 O.3 1 UNK -0.4951 2 O1 5.0783 0.7631 -0.4703 O.co2 1 UNK -0.5492 3 O2 3.0804 1.2333 -1.4314 O.co2 1 UNK -0.5492 4 C 3.1415 -0.3998 0.3840 C.3 1 UNK 0.0208 5 C1 1.6726 -0.5832 0.2040 C.ar 1 UNK -0.0385 6 C2 -0.5809 0.3324 0.2498 C.ar 1 UNK -0.0174 7 C3 -1.0939 -0.9290 -0.1355 C.ar 1 UNK -0.0144 8 C4 0.8050 0.4888 0.4154 C.ar 1 UNK -0.0502 9 C5 1.1681 -1.8237 -0.1750 C.ar 1 UNK -0.0574 10 C6 -0.2060 -1.9969 -0.3440 C.ar 1 UNK -0.0536 11 C7 3.5460 -0.0026 1.8183 C.3 1 UNK -0.0532 12 C8 -1.4687 1.4004 0.4582 C.ar 1 UNK -0.0506 13 C9 -2.4796 -1.0854 -0.3012 C.ar 1 UNK -0.0122 14 C10 -3.3472 -0.0133 -0.0899 C.ar 1 UNK 0.1207 15 C11 3.7333 0.6153 -0.6004 C.2 1 UNK 0.0489 16 C12 -2.8427 1.2271 0.2891 C.ar 1 UNK -0.0194 17 C13 -5.5181 0.9551 -0.0185 C.3 1 UNK 0.0788 18 H 3.5504 -1.3675 0.1811 H 1 UNK 0.0406 19 H1 1.1855 1.4060 0.6963 H 1 UNK 0.0627 20 H2 1.8108 -2.6159 -0.3311 H 1 UNK 0.0621 21 H3 -0.5737 -2.9193 -0.6251 H 1 UNK 0.0624 22 H4 3.1482 0.9642 2.0463 H 1 UNK 0.0239 23 H5 4.6130 0.0240 1.8935 H 1 UNK 0.0239 24 H6 3.1575 -0.7204 2.5102 H 1 UNK 0.0239 25 H7 -1.1010 2.3228 0.7393 H 1 UNK 0.0625 26 H8 -2.8601 -2.0026 -0.5821 H 1 UNK 0.0660 27 H9 -3.4854 2.0193 0.4452 H 1 UNK 0.0654 28 H10 -6.5417 0.6886 -0.1800 H 1 UNK 0.0660 29 H11 -5.2440 1.7414 -0.6905 H 1 UNK 0.0660 30 H12 -5.3911 1.2878 0.9905 H 1 UNK 0.0660 @BOND 1 1 14 1 2 1 17 1 3 2 15 ar 4 3 15 ar 5 4 5 1 6 4 11 1 7 4 15 1 8 5 8 ar 9 5 9 ar 10 6 7 ar 11 6 8 ar 12 6 12 ar 13 7 10 ar 14 7 13 ar 15 9 10 ar 16 12 16 ar 17 13 14 ar 18 14 16 ar 19 4 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @MOLECULE FDBD00651 111 107 0 0 0 SMALL USER_CHARGES @ATOM 1 Gd 8.7817 5.9704 0.1074 Gd 1 UNK 0.0000 2 O -2.5917 6.2085 -1.5307 O.3 1 UNK 0.0000 3 O1 13.6625 12.2854 -1.5440 O.3 1 UNK 0.0000 4 O2 -1.2143 8.6212 -1.0029 O.3 1 UNK 0.0000 5 O3 15.0646 14.6764 -0.9757 O.3 1 UNK 0.0000 6 O4 -3.9869 8.6131 -1.0421 O.3 1 UNK 0.0000 7 O5 12.2934 14.6966 -1.0153 O.3 1 UNK 0.0000 8 O6 -0.2118 5.7186 1.0253 O.3 1 UNK 0.0000 9 O7 16.0394 11.7246 0.9942 O.3 1 UNK 0.0000 10 O8 2.3353 6.7403 0.1349 O.3 1 UNK 0.0000 11 O9 18.5964 12.7396 0.1229 O.3 1 UNK 0.0000 12 O10 15.1305 -1.0090 0.7031 O.co2 1 UNK -0.5000 13 O11 15.2479 -0.1592 -1.3496 O.co2 1 UNK -0.5000 14 O12 18.2163 4.4366 -0.2411 O.co2 1 UNK -0.5000 15 O13 13.6689 -2.7130 -1.3049 O.co2 1 UNK -0.5000 16 O14 17.5011 5.4399 1.6117 O.co2 1 UNK -0.5000 17 O15 12.8688 -2.9480 0.7582 O.co2 1 UNK -0.5000 18 O16 11.8532 5.8132 -0.5408 O.co2 1 UNK -0.5000 19 O17 8.3310 -1.9143 0.2573 O.co2 1 UNK -0.5000 20 O18 12.7345 6.8066 1.2444 O.co2 1 UNK -0.5000 21 O19 9.1552 -0.6583 1.8991 O.co2 1 UNK -0.5000 22 N 13.8094 2.0341 -0.2474 N.4 1 UNK 1.0000 23 N1 15.0957 5.5430 -0.1104 N.4 1 UNK 1.0000 24 N2 11.2974 -0.6588 -0.2246 N.4 1 UNK 1.0000 25 N3 -6.3151 7.5059 0.2700 N.4 1 UNK 1.0000 26 N4 9.9545 13.5942 0.2803 N.4 1 UNK 1.0000 27 C -2.6047 6.7765 -0.2169 C.3 1 UNK 0.0000 28 C1 13.6563 12.8321 -0.2212 C.3 1 UNK 0.0000 29 C2 -1.3367 7.6239 0.0163 C.3 1 UNK 0.0000 30 C3 14.9335 13.6618 0.0251 C.3 1 UNK 0.0000 31 C4 -3.8746 7.6268 -0.0118 C.3 1 UNK 0.0000 32 C5 12.3960 13.6926 -0.0012 C.3 1 UNK 0.0000 33 C6 -0.0896 6.7176 0.0088 C.3 1 UNK 0.0000 34 C7 16.1713 12.7431 -0.0016 C.3 1 UNK 0.0000 35 C8 13.8186 3.4517 0.1385 C.3 1 UNK 0.0000 36 C9 12.5059 1.4554 0.1095 C.3 1 UNK 0.0000 37 C10 -5.1153 6.7147 -0.0383 C.3 1 UNK 0.0000 38 C11 11.1453 12.7947 -0.0410 C.3 1 UNK 0.0000 39 C12 14.8755 4.2078 -0.6880 C.3 1 UNK 0.0000 40 C13 12.1557 0.3342 -0.8860 C.3 1 UNK 0.0000 41 C14 1.1723 7.5608 0.2731 C.3 1 UNK 0.0000 42 C15 17.4415 13.5683 0.2792 C.3 1 UNK 0.0000 43 C16 14.8941 1.3344 0.4602 C.3 1 UNK 0.0000 44 C17 16.4520 6.0067 -0.4370 C.3 1 UNK 0.0000 45 C18 11.4616 -1.9667 -0.8767 C.3 1 UNK 0.0000 46 C19 14.1190 6.4986 -0.6543 C.3 1 UNK 0.0000 47 C20 9.8945 -0.2272 -0.3105 C.3 1 UNK 0.0000 48 C21 15.1065 -0.0414 -0.1030 C.2 1 UNK 0.0000 49 C22 -7.5008 6.6394 0.2076 C.3 1 UNK 0.0000 50 C23 8.7592 12.7421 0.2049 C.3 1 UNK 0.0000 51 C24 17.4614 5.2405 0.3683 C.2 1 UNK 0.0000 52 C25 12.7581 -2.5869 -0.4438 C.2 1 UNK 0.0000 53 C26 12.8095 6.3634 0.0675 C.2 1 UNK 0.0000 54 C27 9.0684 -0.9872 0.6860 C.2 1 UNK 0.0000 55 H -1.7884 5.6771 -1.6453 H 1 UNK 0.0000 56 H1 14.4600 11.7473 -1.6677 H 1 UNK 0.0000 57 H2 -2.0004 9.1894 -0.9953 H 1 UNK 0.0000 58 H3 14.2844 15.2525 -0.9562 H 1 UNK 0.0000 59 H4 -3.2057 9.1879 -1.0260 H 1 UNK 0.0000 60 H5 13.0808 15.2625 -0.9908 H 1 UNK 0.0000 61 H6 -1.0057 5.1860 0.8614 H 1 UNK 0.0000 62 H7 15.2402 11.2034 0.8197 H 1 UNK 0.0000 63 H8 3.1285 7.2731 0.3017 H 1 UNK 0.0000 64 H9 19.3949 13.2610 0.3001 H 1 UNK 0.0000 65 H10 13.9556 1.9364 -1.2521 H 1 UNK 0.0000 66 H11 14.9838 5.4837 0.9017 H 1 UNK 0.0000 67 H12 11.5639 -0.7411 0.7565 H 1 UNK 0.0000 68 H13 -6.4090 8.2606 -0.4097 H 1 UNK 0.0000 69 H14 -6.2310 7.9013 1.2065 H 1 UNK 0.0000 70 H15 9.8688 14.3605 -0.3874 H 1 UNK 0.0000 71 H16 10.0433 13.9739 1.2228 H 1 UNK 0.0000 72 H17 -2.6131 5.9813 0.4990 H 1 UNK 0.0000 73 H18 13.6396 12.0253 0.4815 H 1 UNK 0.0000 74 H19 -1.4163 8.1066 0.9679 H 1 UNK 0.0000 75 H20 14.8604 14.1274 0.9857 H 1 UNK 0.0000 76 H21 -3.8088 8.1210 0.9350 H 1 UNK 0.0000 77 H22 12.4682 14.1706 0.9534 H 1 UNK 0.0000 78 H23 -0.0084 6.2462 -0.9483 H 1 UNK 0.0000 79 H24 16.2474 12.2904 -0.9681 H 1 UNK 0.0000 80 H25 14.0539 3.5356 1.1789 H 1 UNK 0.0000 81 H26 12.8539 3.8757 -0.0470 H 1 UNK 0.0000 82 H27 11.7544 2.2160 0.0696 H 1 UNK 0.0000 83 H28 12.5520 1.0531 1.0999 H 1 UNK 0.0000 84 H29 -5.2162 6.2788 -1.0102 H 1 UNK 0.0000 85 H30 -5.0029 5.9403 0.6915 H 1 UNK 0.0000 86 H31 11.0391 12.3750 -1.0195 H 1 UNK 0.0000 87 H32 11.2495 12.0079 0.6766 H 1 UNK 0.0000 88 H33 15.7944 3.6597 -0.6769 H 1 UNK 0.0000 89 H34 14.5301 4.3105 -1.6955 H 1 UNK 0.0000 90 H35 11.6380 0.7509 -1.7246 H 1 UNK 0.0000 91 H36 13.0552 -0.1388 -1.2208 H 1 UNK 0.0000 92 H37 1.2177 8.3644 -0.4319 H 1 UNK 0.0000 93 H38 1.1331 7.9572 1.2662 H 1 UNK 0.0000 94 H39 17.4942 14.3860 -0.4089 H 1 UNK 0.0000 95 H40 17.4068 13.9442 1.2804 H 1 UNK 0.0000 96 H41 14.6399 1.2526 1.4963 H 1 UNK 0.0000 97 H42 15.7972 1.8952 0.3381 H 1 UNK 0.0000 98 H43 16.5348 7.0492 -0.2105 H 1 UNK 0.0000 99 H44 16.6377 5.8472 -1.4786 H 1 UNK 0.0000 100 H45 11.4663 -1.8368 -1.9388 H 1 UNK 0.0000 101 H46 10.6511 -2.6069 -0.5973 H 1 UNK 0.0000 102 H47 13.9716 6.3003 -1.6954 H 1 UNK 0.0000 103 H48 14.4909 7.4932 -0.5227 H 1 UNK 0.0000 104 H49 9.5243 -0.4157 -1.2966 H 1 UNK 0.0000 105 H50 9.8325 0.8194 -0.0968 H 1 UNK 0.0000 106 H51 -7.5884 6.2249 -0.7750 H 1 UNK 0.0000 107 H52 -8.3750 7.2144 0.4313 H 1 UNK 0.0000 108 H53 -7.4022 5.8481 0.9210 H 1 UNK 0.0000 109 H54 8.6667 12.3442 -0.7840 H 1 UNK 0.0000 110 H55 7.8916 13.3233 0.4381 H 1 UNK 0.0000 111 H56 8.8492 11.9386 0.9057 H 1 UNK 0.0000 @BOND 1 41 10 1 2 42 11 1 3 48 12 ar 4 48 13 ar 5 51 14 ar 6 52 15 ar 7 51 16 ar 8 52 17 ar 9 53 18 ar 10 54 19 ar 11 53 20 ar 12 54 21 ar 13 22 35 1 14 36 22 1 15 22 43 1 16 39 23 1 17 23 44 1 18 23 46 1 19 24 40 1 20 24 45 1 21 47 24 1 22 37 25 1 23 25 49 1 24 38 26 1 25 26 50 1 26 27 2 1 27 29 27 1 28 27 31 1 29 28 3 1 30 30 28 1 31 28 32 1 32 29 4 1 33 33 29 1 34 30 5 1 35 34 30 1 36 31 6 1 37 31 37 1 38 32 7 1 39 32 38 1 40 33 8 1 41 33 41 1 42 34 9 1 43 34 42 1 44 35 39 1 45 40 36 1 46 43 48 1 47 44 51 1 48 45 52 1 49 46 53 1 50 47 54 1 51 2 55 1 52 3 56 1 53 4 57 1 54 5 58 1 55 6 59 1 56 7 60 1 57 8 61 1 58 9 62 1 59 10 63 1 60 11 64 1 61 22 65 1 62 23 66 1 63 24 67 1 64 25 68 1 65 25 69 1 66 26 70 1 67 26 71 1 68 27 72 1 69 28 73 1 70 29 74 1 71 30 75 1 72 31 76 1 73 32 77 1 74 33 78 1 75 34 79 1 76 35 80 1 77 35 81 1 78 36 82 1 79 36 83 1 80 37 84 1 81 37 85 1 82 38 86 1 83 38 87 1 84 39 88 1 85 39 89 1 86 40 90 1 87 40 91 1 88 41 92 1 89 41 93 1 90 42 94 1 91 42 95 1 92 43 96 1 93 43 97 1 94 44 98 1 95 44 99 1 96 45 100 1 97 45 101 1 98 46 102 1 99 46 103 1 100 47 104 1 101 47 105 1 102 49 106 1 103 49 107 1 104 49 108 1 105 50 109 1 106 50 110 1 107 50 111 1 @MOLECULE FDBD00652 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5693 2.3700 0.9356 O.2 1 UNK -0.2694 2 O1 -0.3390 -2.9888 0.5298 O.co2 1 UNK -0.5479 3 O2 -0.2937 -1.3715 -1.0759 O.co2 1 UNK -0.5479 4 O3 2.9388 -1.1670 -0.6712 O.3 1 UNK -0.4610 5 O4 3.6922 -0.7501 1.4660 O.2 1 UNK -0.2444 6 N -1.6176 0.3249 0.6657 N.am 1 UNK -0.2853 7 N1 1.7245 1.2320 1.6089 N.4 1 UNK 0.2457 8 C -3.9080 -0.1630 0.4901 C.3 1 UNK -0.0203 9 C1 -2.8520 0.8780 0.1020 C.3 1 UNK 0.0297 10 C2 -3.1423 -1.4836 0.3708 C.3 1 UNK -0.0245 11 C3 -1.7310 -1.1259 0.8499 C.3 1 UNK 0.0662 12 C4 -5.2003 -0.0946 -0.3179 C.3 1 UNK -0.0485 13 C5 -2.7098 1.0957 -1.4093 C.3 1 UNK -0.0340 14 C6 -4.9818 0.1061 -1.8140 C.3 1 UNK -0.0527 15 C7 -4.0596 1.2888 -2.0872 C.3 1 UNK -0.0514 16 C8 -0.6032 1.1523 1.1270 C.2 1 UNK 0.2643 17 C9 -0.7202 -1.8088 -0.0175 C.2 1 UNK 0.0622 18 C10 0.5125 0.4809 1.8880 C.3 1 UNK 0.0531 19 C11 0.2005 0.4807 3.3709 C.3 1 UNK -0.0129 20 C12 2.2790 0.8700 0.3101 C.3 1 UNK 0.0767 21 C13 3.1432 2.0006 -0.2677 C.3 1 UNK 0.0006 22 C14 3.0609 -0.4228 0.4694 C.2 1 UNK 0.3560 23 C15 3.6868 1.7291 -1.6759 C.3 1 UNK -0.0503 24 C16 4.4850 2.9148 -2.1974 C.3 1 UNK -0.0651 25 C17 3.6186 -2.4264 -0.6627 C.3 1 UNK 0.0899 26 C18 3.3858 -3.1213 -1.9873 C.3 1 UNK -0.0306 27 H 2.4144 1.0322 2.3331 H 1 UNK 0.2030 28 H1 1.4944 2.2256 1.5973 H 1 UNK 0.2030 29 H2 -4.2987 -0.0048 1.4736 H 1 UNK 0.0319 30 H3 -3.1130 1.8480 0.4707 H 1 UNK 0.0503 31 H4 -3.1264 -1.8259 -0.6429 H 1 UNK 0.0290 32 H5 -3.5863 -2.2746 0.9384 H 1 UNK 0.0290 33 H6 -1.5635 -1.4242 1.8637 H 1 UNK 0.0562 34 H7 -5.7852 0.7223 0.0500 H 1 UNK 0.0269 35 H8 -5.6922 -1.0373 -0.1988 H 1 UNK 0.0269 36 H9 -2.2272 0.2421 -1.8374 H 1 UNK 0.0283 37 H10 -2.1329 1.9837 -1.5625 H 1 UNK 0.0283 38 H11 -5.9267 0.2857 -2.2829 H 1 UNK 0.0265 39 H12 -4.5238 -0.7766 -2.2090 H 1 UNK 0.0265 40 H13 -3.9111 1.3803 -3.1429 H 1 UNK 0.0266 41 H14 -4.5148 2.1740 -1.6948 H 1 UNK 0.0266 42 H15 0.6307 -0.5396 1.5889 H 1 UNK 0.0947 43 H16 0.0747 1.4880 3.7090 H 1 UNK 0.0289 44 H17 1.0070 0.0232 3.9050 H 1 UNK 0.0289 45 H18 -0.7005 -0.0693 3.5457 H 1 UNK 0.0289 46 H19 1.4873 0.7184 -0.3936 H 1 UNK 0.0969 47 H20 3.9749 2.1539 0.3878 H 1 UNK 0.0325 48 H21 2.5089 2.8587 -0.3465 H 1 UNK 0.0325 49 H22 2.8660 1.5435 -2.3368 H 1 UNK 0.0265 50 H23 4.3350 0.8790 -1.6301 H 1 UNK 0.0265 51 H24 3.8517 3.7757 -2.2500 H 1 UNK 0.0230 52 H25 4.8623 2.6894 -3.1730 H 1 UNK 0.0230 53 H26 5.3023 3.1132 -1.5359 H 1 UNK 0.0230 54 H27 3.2391 -3.0335 0.1324 H 1 UNK 0.0694 55 H28 4.6669 -2.2703 -0.5158 H 1 UNK 0.0694 56 H29 2.3366 -3.2752 -2.1298 H 1 UNK 0.0262 57 H30 3.8882 -4.0660 -1.9876 H 1 UNK 0.0262 58 H31 3.7681 -2.5138 -2.7808 H 1 UNK 0.0262 @BOND 1 1 16 2 2 2 17 ar 3 3 17 ar 4 4 22 1 5 4 25 1 6 5 22 2 7 6 9 1 8 6 11 1 9 6 16 am 10 7 18 1 11 7 20 1 12 8 9 1 13 8 10 1 14 8 12 1 15 9 13 1 16 10 11 1 17 11 17 1 18 12 14 1 19 13 15 1 20 14 15 1 21 16 18 1 22 18 19 1 23 20 21 1 24 20 22 1 25 21 23 1 26 23 24 1 27 25 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @MOLECULE FDBD00653 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.7185 -2.8460 0.2369 Cl 1 UNK -0.1238 2 Cl1 1.4704 3.0964 0.9348 Cl 1 UNK -0.1238 3 O -0.2440 0.0650 2.1235 O.2 1 UNK -0.2121 4 O1 -4.2109 -0.7007 -0.1012 O.2 1 UNK -0.1527 5 N 1.1586 0.2514 -0.2441 N.pl3 1 UNK -0.3151 6 N1 -2.2319 -0.3187 1.0218 N.ar 1 UNK -0.0474 7 N2 -2.2802 -0.3889 -1.3122 N.ar 1 UNK -0.0884 8 C 2.0889 -0.6601 0.4121 C.3 1 UNK 0.0261 9 C1 1.7574 1.2805 -1.0863 C.3 1 UNK 0.0261 10 C2 -0.1827 0.0125 -0.2560 C.ar 1 UNK 0.2093 11 C3 2.5730 -1.7325 -0.5512 C.3 1 UNK 0.0383 12 C4 1.1817 2.6510 -0.7656 C.3 1 UNK 0.0383 13 C5 -0.8655 -0.0737 1.0724 C.ar 1 UNK 0.4412 14 C6 -0.9343 -0.1503 -1.3527 C.ar 1 UNK 0.2026 15 C7 -2.9989 -0.4860 -0.1322 C.ar 1 UNK 0.6628 16 H -2.7049 -0.3803 1.8830 H 1 UNK 0.4575 17 H1 -2.7621 -0.4970 -2.1639 H 1 UNK 0.4535 18 H2 1.5956 -1.1286 1.2380 H 1 UNK 0.0475 19 H3 2.9348 -0.0986 0.7498 H 1 UNK 0.0475 20 H4 1.5615 1.0502 -2.1127 H 1 UNK 0.0475 21 H5 2.8110 1.3018 -0.9011 H 1 UNK 0.0475 22 H6 1.7305 -2.2909 -0.9023 H 1 UNK 0.0445 23 H7 3.0761 -1.2522 -1.3643 H 1 UNK 0.0445 24 H8 1.6432 3.3793 -1.3993 H 1 UNK 0.0445 25 H9 0.1249 2.6190 -0.9303 H 1 UNK 0.0445 26 H10 -0.4744 -0.0928 -2.2748 H 1 UNK 0.1395 @BOND 1 1 11 1 2 2 12 1 3 3 13 2 4 4 15 2 5 5 8 1 6 5 9 1 7 5 10 1 8 6 13 ar 9 6 15 ar 10 7 14 ar 11 7 15 ar 12 8 11 1 13 9 12 1 14 10 13 ar 15 10 14 ar 16 6 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 14 26 1 @MOLECULE FDBD00654 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2815 0.1855 0.5368 N.pl3 1 UNK -0.3058 2 N1 3.3499 2.2144 0.0257 N.4 1 UNK 0.2320 3 N2 0.2748 -2.1329 1.0855 N.ar 1 UNK -0.2403 4 C 1.0837 1.2790 0.0427 C.3 1 UNK 0.0539 5 C1 2.5156 1.1288 0.5401 C.3 1 UNK -0.0163 6 C2 -0.8485 0.4878 1.4171 C.3 1 UNK 0.0387 7 C3 0.5722 -1.1444 0.2016 C.ar 1 UNK 0.1217 8 C4 -2.1097 0.6584 0.6164 C.ar 1 UNK -0.0301 9 C5 3.3314 2.2243 -1.4366 C.3 1 UNK -0.0433 10 C6 4.7205 2.0834 0.5187 C.3 1 UNK -0.0433 11 C7 -2.4550 1.9168 0.1410 C.ar 1 UNK -0.0571 12 C8 -2.9144 -0.4448 0.3619 C.ar 1 UNK -0.0571 13 C9 1.1593 -1.3875 -1.0373 C.ar 1 UNK -0.0217 14 C10 -3.6252 2.0749 -0.6016 C.ar 1 UNK -0.0615 15 C11 -4.0845 -0.2868 -0.3808 C.ar 1 UNK -0.0615 16 C12 1.4537 -2.7013 -1.3844 C.ar 1 UNK -0.0571 17 C13 -4.4399 0.9731 -0.8627 C.ar 1 UNK -0.0617 18 C14 0.5754 -3.3974 0.7136 C.ar 1 UNK 0.0297 19 C15 1.1592 -3.7313 -0.4978 C.ar 1 UNK -0.0435 20 H 2.9698 3.1001 0.3596 H 1 UNK 0.2028 21 H1 0.6796 2.2048 0.3956 H 1 UNK 0.0517 22 H2 1.0767 1.2693 -1.0272 H 1 UNK 0.0517 23 H3 2.5220 1.1556 1.6097 H 1 UNK 0.0830 24 H4 2.9076 0.1954 0.1936 H 1 UNK 0.0830 25 H5 -0.6460 1.3922 1.9519 H 1 UNK 0.0513 26 H6 -0.9805 -0.3241 2.1015 H 1 UNK 0.0513 27 H7 3.7275 1.3009 -1.8046 H 1 UNK 0.0777 28 H8 3.9283 3.0366 -1.7954 H 1 UNK 0.0777 29 H9 2.3248 2.3426 -1.7798 H 1 UNK 0.0777 30 H10 5.1355 1.1582 0.1772 H 1 UNK 0.0777 31 H11 4.7178 2.0998 1.5886 H 1 UNK 0.0777 32 H12 5.3110 2.8964 0.1510 H 1 UNK 0.0777 33 H13 -1.8498 2.7297 0.3359 H 1 UNK 0.0621 34 H14 -2.6483 -1.3754 0.7200 H 1 UNK 0.0621 35 H15 1.3710 -0.6107 -1.6829 H 1 UNK 0.0652 36 H16 -3.8882 3.0071 -0.9579 H 1 UNK 0.0618 37 H17 -4.6872 -1.1020 -0.5738 H 1 UNK 0.0618 38 H18 1.8890 -2.9112 -2.2963 H 1 UNK 0.0619 39 H19 -5.3055 1.0901 -1.4123 H 1 UNK 0.0618 40 H20 0.3566 -4.1609 1.3725 H 1 UNK 0.0830 41 H21 1.3689 -4.7136 -0.7347 H 1 UNK 0.0633 @BOND 1 1 4 1 2 1 6 1 3 1 7 1 4 2 5 1 5 2 9 1 6 2 10 1 7 3 7 ar 8 3 18 ar 9 4 5 1 10 6 8 1 11 7 13 ar 12 8 11 ar 13 8 12 ar 14 11 14 ar 15 12 15 ar 16 13 16 ar 17 14 17 ar 18 15 17 ar 19 16 19 ar 20 18 19 ar 21 2 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 9 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 @MOLECULE FDBD00655 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 I -6.4046 -0.2263 0.2352 I 1 UNK 0.0181 2 Cl -0.3371 -2.6518 -0.2149 Cl 1 UNK -0.0797 3 Cl1 3.4260 2.3244 0.0127 Cl 1 UNK -0.0819 4 Cl2 4.5745 -0.6524 0.5584 Cl 1 UNK -0.0820 5 O -1.1099 0.2167 -0.6750 O.3 1 UNK -0.4780 6 C 0.2063 0.0077 -0.3879 C.ar 1 UNK 0.1416 7 C1 0.7008 -1.2752 -0.1526 C.ar 1 UNK 0.0840 8 C2 1.0634 1.1067 -0.3323 C.ar 1 UNK 0.0013 9 C3 2.4152 0.9227 -0.0416 C.ar 1 UNK 0.0628 10 C4 2.0526 -1.4590 0.1383 C.ar 1 UNK -0.0201 11 C5 2.9098 -0.3601 0.1938 C.ar 1 UNK 0.0609 12 C6 -1.8419 1.0544 0.2168 C.3 1 UNK 0.1507 13 C7 -3.2495 0.6580 0.2219 C.1 1 UNK -0.0504 14 C8 -4.4055 0.3343 0.2271 C.1 1 UNK -0.0266 15 H 0.6975 2.0558 -0.5062 H 1 UNK 0.0670 16 H1 2.4185 -2.4081 0.3125 H 1 UNK 0.0648 17 H2 -1.7602 2.0721 -0.1034 H 1 UNK 0.0837 18 H3 -1.4423 0.9552 1.2044 H 1 UNK 0.0837 @BOND 1 1 14 1 2 2 7 1 3 3 9 1 4 4 11 1 5 5 6 1 6 5 12 1 7 6 7 ar 8 6 8 ar 9 7 10 ar 10 8 9 ar 11 9 11 ar 12 10 11 ar 13 12 13 1 14 13 14 3 15 8 15 1 16 10 16 1 17 12 17 1 18 12 18 1 @MOLECULE FDBD00656 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4743 -2.3135 -0.3835 O.2 1 UNK -0.2743 2 O1 -1.5353 2.2626 -0.4939 O.2 1 UNK -0.2743 3 N -1.4865 -1.1694 1.6021 N.am 1 UNK -0.2986 4 N1 -1.5346 1.2083 1.5420 N.am 1 UNK -0.2986 5 C -0.6261 -0.0119 -0.4010 C.3 1 UNK 0.1471 6 C1 -0.9206 -0.0462 -1.9167 C.3 1 UNK -0.0293 7 C2 0.9084 0.0005 -0.2344 C.ar 1 UNK -0.0237 8 C3 -1.2430 -1.2811 0.2449 C.2 1 UNK 0.2336 9 C4 -1.2840 1.2655 0.1822 C.2 1 UNK 0.2336 10 C5 -1.1950 0.0446 2.3200 C.3 1 UNK 0.0780 11 C6 -2.4107 -0.0275 -2.1847 C.3 1 UNK -0.0636 12 C7 1.6009 -1.2020 -0.1747 C.ar 1 UNK -0.0571 13 C8 1.5785 1.2138 -0.1465 C.ar 1 UNK -0.0571 14 C9 2.9875 -1.1908 -0.0243 C.ar 1 UNK -0.0615 15 C10 2.9652 1.2248 0.0038 C.ar 1 UNK -0.0615 16 C11 3.6696 0.0224 0.0648 C.ar 1 UNK -0.0617 17 H -1.8673 -1.9364 2.0878 H 1 UNK 0.1502 18 H1 -1.9541 1.9797 1.9873 H 1 UNK 0.1502 19 H2 -0.5020 -0.9383 -2.3336 H 1 UNK 0.0280 20 H3 -0.4842 0.8209 -2.3667 H 1 UNK 0.0280 21 H4 -0.1502 0.0715 2.5491 H 1 UNK 0.0670 22 H5 -1.7799 0.0554 3.2159 H 1 UNK 0.0670 23 H6 -2.8638 -0.8892 -1.7408 H 1 UNK 0.0230 24 H7 -2.5833 -0.0378 -3.2406 H 1 UNK 0.0230 25 H8 -2.8380 0.8577 -1.7620 H 1 UNK 0.0230 26 H9 1.0929 -2.0978 -0.2412 H 1 UNK 0.0621 27 H10 1.0539 2.1014 -0.1921 H 1 UNK 0.0621 28 H11 3.5088 -2.0803 0.0211 H 1 UNK 0.0618 29 H12 3.4700 2.1225 0.0699 H 1 UNK 0.0618 30 H13 4.6956 0.0305 0.1759 H 1 UNK 0.0618 @BOND 1 1 8 2 2 2 9 2 3 3 8 am 4 3 10 1 5 4 9 am 6 4 10 1 7 5 6 1 8 5 7 1 9 5 8 1 10 5 9 1 11 6 11 1 12 7 12 ar 13 7 13 ar 14 12 14 ar 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 3 17 1 19 4 18 1 20 6 19 1 21 6 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 16 30 1 @MOLECULE FDBD00657 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 18.1319 -8.4572 0.2707 C.ar 1 UNK 0.1087 2 S 19.5922 -7.4616 0.3609 S.O2 1 UNK 0.0735 3 C1 18.1815 -9.8084 0.6228 C.ar 1 UNK -0.0330 4 C2 16.9185 -7.8815 -0.1143 C.ar 1 UNK -0.0330 5 N 20.6831 -8.5170 -0.1480 N.pl3 1 UNK -0.1995 6 O 19.8548 -7.1514 1.7527 O.2 1 UNK -0.1499 7 O1 19.4891 -6.3923 -0.6133 O.2 1 UNK -0.1499 8 C3 17.0227 -10.5870 0.5720 C.ar 1 UNK -0.0327 9 C4 15.7604 -8.6612 -0.1647 C.ar 1 UNK -0.0327 10 C5 21.9926 -8.1955 -0.2436 C.ar 1 UNK 0.1377 11 C6 15.8100 -10.0160 0.1774 C.ar 1 UNK 0.0863 12 C7 22.4463 -6.9185 0.1007 C.ar 1 UNK -0.0204 13 N1 22.8632 -9.1303 -0.6790 N.ar 1 UNK -0.2390 14 N2 14.7008 -10.7793 0.1312 N.2 1 UNK -0.1493 15 C8 23.8060 -6.6211 -0.0101 C.ar 1 UNK -0.0570 16 C9 24.1816 -8.8661 -0.7942 C.ar 1 UNK 0.0297 17 N3 13.5355 -10.2206 -0.2501 N.2 1 UNK -0.1493 18 C10 24.6859 -7.6061 -0.4630 C.ar 1 UNK -0.0435 19 C11 12.4275 -10.9854 -0.2987 C.ar 1 UNK 0.0870 20 C12 12.4785 -12.3406 0.0398 C.ar 1 UNK -0.0222 21 C13 11.2137 -10.4176 -0.6919 C.ar 1 UNK -0.0311 22 C14 11.3293 -13.1350 -0.0106 C.ar 1 UNK 0.0408 23 C15 10.0613 -11.2051 -0.7444 C.ar 1 UNK -0.0175 24 C16 10.1157 -12.5596 -0.4055 C.ar 1 UNK 0.1258 25 C17 11.4381 -14.5965 0.3655 C.2 1 UNK 0.0752 26 O2 8.9573 -13.3261 -0.4645 O.3 1 UNK -0.5061 27 O3 12.5641 -15.0459 0.7113 O.co2 1 UNK -0.5445 28 O4 10.4142 -15.3303 0.3270 O.co2 1 UNK -0.5445 29 H 19.0745 -10.2314 0.9205 H 1 UNK 0.0638 30 H1 16.8777 -6.8804 -0.3614 H 1 UNK 0.0638 31 H2 20.3927 -9.4239 -0.3979 H 1 UNK 0.1752 32 H3 17.0624 -11.5863 0.8265 H 1 UNK 0.0640 33 H4 14.8660 -8.2361 -0.4552 H 1 UNK 0.0640 34 H5 21.7821 -6.2022 0.4337 H 1 UNK 0.0652 35 H6 24.1569 -5.6834 0.2401 H 1 UNK 0.0619 36 H7 24.8230 -9.6015 -1.1300 H 1 UNK 0.0830 37 H8 25.6944 -7.4062 -0.5518 H 1 UNK 0.0633 38 H9 13.3756 -12.7599 0.3305 H 1 UNK 0.0647 39 H10 11.1683 -9.4177 -0.9433 H 1 UNK 0.0640 40 H11 9.1649 -10.7843 -1.0350 H 1 UNK 0.0655 41 H12 8.9850 -14.2351 -0.2389 H 1 UNK 0.2922 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 5 1 5 2 6 2 6 2 7 2 7 3 8 ar 8 4 9 ar 9 5 10 1 10 8 11 ar 11 9 11 ar 12 10 12 ar 13 10 13 ar 14 11 14 1 15 12 15 ar 16 13 16 ar 17 14 17 2 18 15 18 ar 19 16 18 ar 20 17 19 1 21 19 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 22 25 1 27 23 24 ar 28 24 26 1 29 25 27 ar 30 25 28 ar 31 3 29 1 32 4 30 1 33 5 31 1 34 8 32 1 35 9 33 1 36 12 34 1 37 15 35 1 38 16 36 1 39 18 37 1 40 20 38 1 41 21 39 1 42 23 40 1 43 26 41 1 @MOLECULE FDBD00658 53 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9731 -2.8921 -0.2881 O.3 1 UNK -0.4295 2 O1 0.8797 2.3343 1.5278 O.co2 1 UNK -0.5444 3 O2 2.6383 2.1286 2.9530 O.co2 1 UNK -0.5444 4 N 2.7292 -0.6696 0.4891 N.4 1 UNK -0.1365 5 N1 3.9288 -1.0387 -1.3452 N.4 1 UNK -0.2631 6 N2 -3.2024 2.4081 -0.2801 N.3 1 UNK -0.5633 7 N3 -2.7927 1.2083 -2.1564 N.3 1 UNK -0.1550 8 N4 -2.4168 3.0338 -1.1679 N.3 1 UNK -0.3597 9 N5 -2.1473 2.3600 -2.2946 N.3 1 UNK -0.0878 10 C 1.9091 -0.9648 1.6426 C.3 1 UNK 0.1816 11 C1 3.1638 0.5655 0.0814 C.3 1 UNK 0.2448 12 C2 0.4445 -0.9295 1.2985 C.3 1 UNK 0.0174 13 C3 3.9103 0.3083 -1.0653 C.3 1 UNK 0.1194 14 C4 3.2116 -1.5946 -0.3945 C.3 1 UNK 0.4601 15 C5 2.9737 1.8464 0.6010 C.3 1 UNK 0.0708 16 C6 -0.0010 -1.5496 0.1392 C.3 1 UNK -0.0520 17 C7 -0.4415 -0.2771 2.1450 C.3 1 UNK -0.0520 18 C8 -2.2575 -0.8641 0.6636 C.3 1 UNK -0.0173 19 C9 4.5102 1.3808 -1.7466 C.3 1 UNK -0.0316 20 C10 -1.3585 -1.5168 -0.1799 C.3 1 UNK -0.0536 21 C11 -1.7990 -0.2443 1.8261 C.3 1 UNK -0.0536 22 C12 3.5777 2.9020 -0.0900 C.3 1 UNK -0.0465 23 C13 -3.6657 -0.8308 0.3331 C.3 1 UNK -0.0104 24 C14 4.3328 2.6754 -1.2430 C.3 1 UNK -0.0588 25 C15 -4.2168 0.1947 -0.4394 C.3 1 UNK -0.0111 26 C16 2.1956 2.1063 1.7978 C.2 1 UNK 0.0780 27 C17 3.5201 -3.7877 -1.2620 C.3 1 UNK 0.0941 28 C18 -4.4857 -1.8584 0.8054 C.3 1 UNK -0.0535 29 C19 -5.5795 0.1923 -0.7374 C.3 1 UNK -0.0537 30 C20 -5.8484 -1.8607 0.5073 C.3 1 UNK -0.0611 31 C21 -3.4085 1.2735 -0.9462 C.3 1 UNK 0.0027 32 C22 -6.3953 -0.8354 -0.2641 C.3 1 UNK -0.0612 33 C23 3.1179 -5.2041 -0.9101 C.3 1 UNK -0.0304 34 H 4.3812 -1.4885 -2.0950 H 1 UNK 0.1750 35 H1 -2.0587 3.9357 -1.0019 H 1 UNK 0.1651 36 H2 2.1054 -0.2393 2.4042 H 1 UNK 0.1087 37 H3 2.1510 -1.9493 1.9847 H 1 UNK 0.1087 38 H4 0.6674 -2.0314 -0.4822 H 1 UNK 0.0623 39 H5 -0.0982 0.1803 3.0040 H 1 UNK 0.0623 40 H6 5.0689 1.2181 -2.5989 H 1 UNK 0.0640 41 H7 -1.6977 -1.9754 -1.0399 H 1 UNK 0.0624 42 H8 -2.4641 0.2385 2.4502 H 1 UNK 0.0624 43 H9 3.4632 3.8665 0.2587 H 1 UNK 0.0626 44 H10 4.7667 3.4744 -1.7313 H 1 UNK 0.0618 45 H11 4.5871 -3.7077 -1.2636 H 1 UNK 0.0696 46 H12 3.1476 -3.5369 -2.2332 H 1 UNK 0.0696 47 H13 -4.0824 -2.6177 1.3762 H 1 UNK 0.0624 48 H14 -5.9842 0.9510 -1.3081 H 1 UNK 0.0624 49 H15 -6.4519 -2.6210 0.8575 H 1 UNK 0.0618 50 H16 -7.4034 -0.8371 -0.4847 H 1 UNK 0.0618 51 H17 3.4925 -5.4503 0.0615 H 1 UNK 0.0262 52 H18 3.5262 -5.8805 -1.6317 H 1 UNK 0.0262 53 H19 2.0508 -5.2826 -0.9114 H 1 UNK 0.0262 @BOND 1 1 14 1 2 1 27 1 3 2 26 ar 4 3 26 ar 5 4 10 1 6 4 11 1 7 4 14 1 8 5 13 1 9 5 14 1 10 6 8 1 11 6 31 1 12 7 9 1 13 7 31 1 14 8 9 1 15 10 12 1 16 11 13 1 17 11 15 1 18 12 16 1 19 12 17 1 20 13 19 1 21 15 22 1 22 15 26 1 23 16 20 1 24 17 21 1 25 18 20 1 26 18 21 1 27 18 23 1 28 19 24 1 29 22 24 1 30 23 25 1 31 23 28 1 32 25 29 1 33 25 31 1 34 27 33 1 35 28 30 1 36 29 32 1 37 30 32 1 38 5 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 16 38 1 43 17 39 1 44 19 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 24 44 1 49 27 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 32 50 1 55 33 51 1 56 33 52 1 57 33 53 1 @MOLECULE FDBD00659 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0967 -1.1026 -0.1176 N.pl3 1 UNK -0.2335 2 N1 -2.1103 1.1712 -0.0232 N.2 1 UNK -0.0837 3 C -1.5578 0.0866 -0.5049 C.2 1 UNK 0.2854 4 C1 -3.1881 -0.8779 0.7813 C.3 1 UNK 0.1194 5 C2 -0.3750 0.1391 -1.4152 C.3 1 UNK 0.0754 6 C3 -3.2328 0.6570 0.8208 C.3 1 UNK 0.1671 7 C4 0.9087 0.0603 -0.6397 C.ar 1 UNK -0.0359 8 C5 1.5136 1.2286 -0.1918 C.ar 1 UNK -0.0580 9 C6 1.4783 -1.1800 -0.3776 C.ar 1 UNK -0.0580 10 C7 2.7057 1.1556 0.5287 C.ar 1 UNK -0.0615 11 C8 2.6703 -1.2530 0.3430 C.ar 1 UNK -0.0615 12 C9 3.2841 -0.0851 0.7962 C.ar 1 UNK -0.0617 13 H -1.7818 -1.9875 -0.4126 H 1 UNK 0.2912 14 H1 -2.9898 -1.2892 1.7490 H 1 UNK 0.0765 15 H2 -4.1067 -1.3358 0.4790 H 1 UNK 0.0765 16 H3 -0.3963 1.0579 -1.9631 H 1 UNK 0.0435 17 H4 -0.4215 -0.6972 -2.0810 H 1 UNK 0.0435 18 H5 -4.1678 1.0036 0.4328 H 1 UNK 0.0829 19 H6 -3.1334 1.0071 1.8270 H 1 UNK 0.0829 20 H7 1.0831 2.1451 -0.3912 H 1 UNK 0.0620 21 H8 1.0219 -2.0422 -0.7143 H 1 UNK 0.0620 22 H9 3.1598 2.0196 0.8639 H 1 UNK 0.0618 23 H10 3.0982 -2.1710 0.5409 H 1 UNK 0.0618 24 H11 4.1661 -0.1391 1.3293 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 4 1 3 2 3 2 4 2 6 1 5 3 5 1 6 4 6 1 7 5 7 1 8 7 8 ar 9 7 9 ar 10 8 10 ar 11 9 11 ar 12 10 12 ar 13 11 12 ar 14 1 13 1 15 4 14 1 16 4 15 1 17 5 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 @MOLECULE FDBD00660 81 83 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.4572 -0.9973 0.6428 O.3 1 UNK -0.3371 2 O1 7.0813 1.4102 0.4548 O.3 1 UNK -0.3348 3 O2 3.5812 2.0052 0.4388 O.3 1 UNK -0.3862 4 O3 2.0213 -1.6785 -1.0794 O.3 1 UNK -0.3455 5 O4 9.3917 1.7060 0.6400 O.3 1 UNK -0.3375 6 O5 3.0097 -3.4566 1.9964 O.3 1 UNK -0.3812 7 O6 -0.4788 -2.9233 -0.4431 O.3 1 UNK -0.3809 8 N 6.3560 -1.3505 0.3678 N.4 1 UNK 0.2228 9 N1 6.9554 2.0621 -2.4994 N.4 1 UNK 0.2228 10 N2 0.6463 -4.9412 1.2062 N.4 1 UNK 0.2310 11 N3 7.7983 3.9182 1.6604 N.4 1 UNK 0.2243 12 N4 13.0101 2.4178 0.1793 N.4 1 UNK 0.2286 13 C 4.2491 -0.2170 -0.2596 C.3 1 UNK 0.1325 14 C1 5.8902 1.7536 -0.2671 C.3 1 UNK 0.1326 15 C2 4.6825 1.0939 0.4331 C.3 1 UNK 0.1181 16 C3 5.4742 -1.0139 -0.7595 C.3 1 UNK 0.0104 17 C4 5.9550 1.2967 -1.7417 C.3 1 UNK 0.0104 18 C5 6.2574 -0.2149 -1.8250 C.3 1 UNK 0.0381 19 C6 2.8969 -2.1274 -0.0347 C.3 1 UNK 0.1911 20 C7 1.4822 -4.1879 0.2590 C.3 1 UNK 0.0397 21 C8 2.1177 -2.9851 0.9828 C.3 1 UNK 0.1509 22 C9 8.2046 2.1590 -0.0235 C.3 1 UNK 0.2034 23 C10 0.6330 -3.6833 -0.9263 C.3 1 UNK 0.1311 24 C11 7.9892 3.6678 0.2240 C.3 1 UNK 0.0279 25 C12 10.5509 2.3501 0.0938 C.3 1 UNK 0.1042 26 C13 9.2155 4.4485 -0.2859 C.3 1 UNK -0.0025 27 C14 1.5128 -2.7921 -1.8251 C.3 1 UNK 0.0846 28 C15 10.4923 3.8697 0.3530 C.3 1 UNK -0.0160 29 C16 11.8191 1.7693 0.7486 C.3 1 UNK 0.0011 30 C17 0.1151 -4.8764 -1.7509 C.3 1 UNK -0.0285 31 C18 11.8871 0.2514 0.4912 C.3 1 UNK -0.0192 32 C19 0.7158 -6.3774 0.9005 C.3 1 UNK -0.0444 33 C20 14.1585 2.2346 1.0789 C.3 1 UNK -0.0445 34 H 2.8218 1.5919 0.8785 H 1 UNK 0.2100 35 H1 3.4100 -2.6998 2.4524 H 1 UNK 0.2103 36 H2 -0.1548 -2.1711 0.0767 H 1 UNK 0.2105 37 H3 5.8302 -1.8774 1.0652 H 1 UNK 0.1998 38 H4 6.7132 -0.4925 0.7880 H 1 UNK 0.1998 39 H5 7.1363 -1.9152 0.0322 H 1 UNK 0.1998 40 H6 6.7423 3.0575 -2.4349 H 1 UNK 0.1998 41 H7 6.9356 1.7729 -3.4773 H 1 UNK 0.1998 42 H8 7.8825 1.8870 -2.1118 H 1 UNK 0.1998 43 H9 -0.3205 -4.6253 1.1297 H 1 UNK 0.2015 44 H10 0.9863 -4.7824 2.1547 H 1 UNK 0.2015 45 H11 6.9852 3.3985 1.9910 H 1 UNK 0.1999 46 H12 7.6503 4.9155 1.8149 H 1 UNK 0.1999 47 H13 8.6270 3.6143 2.1716 H 1 UNK 0.1999 48 H14 12.8286 3.4146 0.0615 H 1 UNK 0.2014 49 H15 13.2217 1.9963 -0.7251 H 1 UNK 0.2014 50 H16 3.6573 0.0242 -1.1178 H 1 UNK 0.0681 51 H17 5.7905 2.8189 -0.2697 H 1 UNK 0.0681 52 H18 4.9815 0.8535 1.4319 H 1 UNK 0.0649 53 H19 5.1217 -1.9181 -1.2101 H 1 UNK 0.0878 54 H20 4.9983 1.4833 -2.1830 H 1 UNK 0.0878 55 H21 5.9829 -0.5704 -2.7962 H 1 UNK 0.0377 56 H22 7.3028 -0.3563 -1.6462 H 1 UNK 0.0377 57 H23 3.6770 -2.7155 -0.4711 H 1 UNK 0.0939 58 H24 2.2484 -4.8339 -0.1158 H 1 UNK 0.0907 59 H25 1.3500 -2.3915 1.4336 H 1 UNK 0.0703 60 H26 8.3099 2.0067 -1.0774 H 1 UNK 0.0970 61 H27 7.1161 3.9930 -0.3021 H 1 UNK 0.0900 62 H28 10.5761 2.1777 -0.9619 H 1 UNK 0.0654 63 H29 9.1185 5.4800 -0.0185 H 1 UNK 0.0322 64 H30 9.2774 4.3613 -1.3505 H 1 UNK 0.0322 65 H31 2.3322 -3.3691 -2.2000 H 1 UNK 0.0591 66 H32 0.9201 -2.4250 -2.6368 H 1 UNK 0.0591 67 H33 11.3517 4.3389 -0.0784 H 1 UNK 0.0294 68 H34 10.4790 4.0524 1.4072 H 1 UNK 0.0294 69 H35 11.7858 1.9493 1.8028 H 1 UNK 0.0873 70 H36 -0.4966 -5.4990 -1.1320 H 1 UNK 0.0260 71 H37 0.9450 -5.4435 -2.1177 H 1 UNK 0.0260 72 H38 -0.4629 -4.5157 -2.5759 H 1 UNK 0.0260 73 H39 11.9204 0.0695 -0.5627 H 1 UNK 0.0285 74 H40 11.0214 -0.2201 0.9073 H 1 UNK 0.0285 75 H41 12.7667 -0.1492 0.9503 H 1 UNK 0.0285 76 H42 0.3598 -6.5480 -0.0940 H 1 UNK 0.0777 77 H43 0.1083 -6.9196 1.5947 H 1 UNK 0.0777 78 H44 1.7298 -6.7100 0.9783 H 1 UNK 0.0777 79 H45 13.9409 2.6754 2.0293 H 1 UNK 0.0777 80 H46 15.0213 2.7057 0.6564 H 1 UNK 0.0777 81 H47 14.3490 1.1894 1.2057 H 1 UNK 0.0777 @BOND 1 13 1 1 2 1 19 1 3 2 14 1 4 22 2 1 5 15 3 1 6 19 4 1 7 4 27 1 8 5 22 1 9 25 5 1 10 21 6 1 11 23 7 1 12 16 8 1 13 17 9 1 14 20 10 1 15 10 32 1 16 24 11 1 17 29 12 1 18 12 33 1 19 15 13 1 20 13 16 1 21 14 15 1 22 14 17 1 23 18 16 1 24 17 18 1 25 19 21 1 26 21 20 1 27 20 23 1 28 22 24 1 29 27 23 1 30 23 30 1 31 24 26 1 32 25 28 1 33 25 29 1 34 26 28 1 35 29 31 1 36 3 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 10 44 1 47 11 45 1 48 11 46 1 49 11 47 1 50 12 48 1 51 12 49 1 52 13 50 1 53 14 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 18 55 1 58 18 56 1 59 19 57 1 60 20 58 1 61 21 59 1 62 22 60 1 63 24 61 1 64 25 62 1 65 26 63 1 66 26 64 1 67 27 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 30 70 1 73 30 71 1 74 30 72 1 75 31 73 1 76 31 74 1 77 31 75 1 78 32 76 1 79 32 77 1 80 32 78 1 81 33 79 1 82 33 80 1 83 33 81 1 @MOLECULE FDBD00661 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 S -0.0361 3.9538 -0.0051 S.3 1 UNK -0.1249 2 O 12.2590 -1.9718 0.0411 O.3 1 UNK -0.4614 3 O1 11.0340 -3.8508 0.0784 O.2 1 UNK -0.2449 4 N 7.4224 -1.7745 0.0452 N.ar 1 UNK -0.2459 5 C 0.1997 0.7532 0.0726 C.3 1 UNK -0.0080 6 C1 -1.0813 1.5633 0.3452 C.3 1 UNK -0.0345 7 C2 1.4698 1.6139 0.0292 C.ar 1 UNK -0.0272 8 C3 0.3305 -0.3036 1.1864 C.3 1 UNK -0.0557 9 C4 0.0506 0.0247 -1.2771 C.3 1 UNK -0.0557 10 C5 -1.1808 2.7170 -0.6630 C.3 1 UNK -0.0009 11 C6 1.4727 3.0160 -0.0245 C.ar 1 UNK 0.0116 12 C7 2.6926 0.9351 0.0397 C.ar 1 UNK -0.0416 13 C8 2.6872 3.7057 -0.0794 C.ar 1 UNK -0.0469 14 C9 3.9043 1.6266 -0.0122 C.ar 1 UNK 0.0257 15 C10 3.9038 3.0208 -0.0751 C.ar 1 UNK -0.0453 16 C11 5.1488 0.9034 -0.0010 C.1 1 UNK -0.0595 17 C12 6.1892 0.2984 0.0083 C.1 1 UNK -0.0412 18 C13 7.4334 -0.4253 0.0196 C.ar 1 UNK 0.1137 19 C14 8.6423 0.2746 0.0041 C.ar 1 UNK -0.0270 20 C15 9.8080 -1.8362 0.0423 C.ar 1 UNK 0.0771 21 C16 9.8418 -0.4401 0.0157 C.ar 1 UNK -0.0437 22 C17 8.5699 -2.4843 0.0567 C.ar 1 UNK 0.0429 23 C18 11.0934 -2.6304 0.0553 C.2 1 UNK 0.3407 24 C19 13.3893 -2.8547 0.0560 C.3 1 UNK 0.0900 25 C20 14.6865 -2.0254 0.0387 C.3 1 UNK -0.0306 26 H -1.0483 1.9595 1.3386 H 1 UNK 0.0282 27 H1 -1.9349 0.9261 0.2438 H 1 UNK 0.0282 28 H2 0.4351 0.1860 2.1321 H 1 UNK 0.0238 29 H3 1.1917 -0.9112 1.0022 H 1 UNK 0.0238 30 H4 -0.5445 -0.9194 1.1984 H 1 UNK 0.0238 31 H5 -0.0416 0.7450 -2.0629 H 1 UNK 0.0238 32 H6 -0.8232 -0.5924 -1.2547 H 1 UNK 0.0238 33 H7 0.9130 -0.5843 -1.4509 H 1 UNK 0.0238 34 H8 -0.8800 2.3986 -1.6393 H 1 UNK 0.0380 35 H9 -2.1779 3.0892 -0.7730 H 1 UNK 0.0380 36 H10 2.6993 -0.0958 0.0867 H 1 UNK 0.0633 37 H11 2.6846 4.7367 -0.1238 H 1 UNK 0.0629 38 H12 4.7943 3.5406 -0.1180 H 1 UNK 0.0630 39 H13 8.6487 1.3064 -0.0157 H 1 UNK 0.0645 40 H14 10.7452 0.0587 0.0047 H 1 UNK 0.0627 41 H15 8.5329 -3.5155 0.0763 H 1 UNK 0.0838 42 H16 13.3590 -3.4880 -0.8059 H 1 UNK 0.0695 43 H17 13.3614 -3.4560 0.9406 H 1 UNK 0.0695 44 H18 14.7138 -1.4243 -0.8461 H 1 UNK 0.0262 45 H19 15.5304 -2.6831 0.0493 H 1 UNK 0.0262 46 H20 14.7167 -1.3925 0.9009 H 1 UNK 0.0262 @BOND 1 1 10 1 2 11 1 1 3 23 2 1 4 2 24 1 5 23 3 2 6 4 18 ar 7 22 4 ar 8 5 6 1 9 7 5 1 10 5 8 1 11 5 9 1 12 6 10 1 13 7 11 ar 14 12 7 ar 15 13 11 ar 16 14 12 ar 17 15 13 ar 18 14 15 ar 19 16 14 1 20 17 16 3 21 18 17 1 22 19 18 ar 23 21 19 ar 24 20 21 ar 25 20 22 ar 26 20 23 1 27 24 25 1 28 6 26 1 29 6 27 1 30 8 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 12 36 1 39 13 37 1 40 15 38 1 41 19 39 1 42 21 40 1 43 22 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE FDBD00662 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.2016 0.9245 2.4323 Cl 1 UNK -0.0793 2 O -3.5597 -2.2712 -1.4723 O.3 1 UNK -0.5033 3 O1 -4.4986 -1.1282 0.8380 O.3 1 UNK -0.5023 4 O2 5.1080 -1.6132 1.3238 O.3 1 UNK -0.5068 5 N 0.8412 2.8370 -0.5896 N.4 1 UNK 0.2279 6 C 0.5329 0.4229 -1.3582 C.3 1 UNK 0.0496 7 C1 -0.8110 0.0545 -0.7316 C.ar 1 UNK -0.0265 8 C2 0.5496 1.9352 -1.7053 C.3 1 UNK -0.0226 9 C3 -1.2863 0.6511 0.4535 C.ar 1 UNK -0.0163 10 C4 -0.5013 1.7075 1.1903 C.3 1 UNK 0.0144 11 C5 -0.2602 2.9672 0.3613 C.3 1 UNK -0.0295 12 C6 1.7679 -0.1265 -0.6340 C.ar 1 UNK -0.0347 13 C7 -1.5986 -0.9288 -1.3626 C.ar 1 UNK -0.0122 14 C8 -2.5267 0.2441 0.9769 C.ar 1 UNK 0.0896 15 C9 -2.8281 -1.3167 -0.8325 C.ar 1 UNK 0.1600 16 C10 2.9899 0.5324 -0.7482 C.ar 1 UNK -0.0544 17 C11 1.6632 -1.2832 0.1353 C.ar 1 UNK -0.0544 18 C12 -3.2919 -0.7307 0.3383 C.ar 1 UNK 0.1772 19 C13 4.1132 0.0318 -0.0900 C.ar 1 UNK -0.0199 20 C14 2.7866 -1.7836 0.7936 C.ar 1 UNK -0.0199 21 C15 4.0115 -1.1261 0.6810 C.ar 1 UNK 0.1169 22 H -3.2359 -2.6590 -2.2615 H 1 UNK 0.2923 23 H1 -4.8284 -0.7446 1.6267 H 1 UNK 0.2923 24 H2 5.9306 -1.1710 1.2477 H 1 UNK 0.2921 25 H3 1.0512 3.7606 -0.9681 H 1 UNK 0.2014 26 H4 1.6297 2.4375 -0.0807 H 1 UNK 0.2014 27 H5 0.6222 -0.1049 -2.2847 H 1 UNK 0.0450 28 H6 1.2934 2.0919 -2.4583 H 1 UNK 0.0823 29 H7 -0.4441 2.1737 -2.0225 H 1 UNK 0.0823 30 H8 0.4469 1.2956 1.4663 H 1 UNK 0.0366 31 H9 -1.0791 1.9949 2.0438 H 1 UNK 0.0366 32 H10 -1.1536 3.1901 -0.1837 H 1 UNK 0.0817 33 H11 0.0040 3.7475 1.0441 H 1 UNK 0.0817 34 H12 -1.2594 -1.3693 -2.2320 H 1 UNK 0.0658 35 H13 3.0640 1.3892 -1.3186 H 1 UNK 0.0622 36 H14 0.7564 -1.7689 0.2180 H 1 UNK 0.0622 37 H15 5.0196 0.5182 -0.1735 H 1 UNK 0.0654 38 H16 2.7114 -2.6404 1.3640 H 1 UNK 0.0654 @BOND 1 1 14 1 2 2 15 1 3 3 18 1 4 4 21 1 5 5 8 1 6 5 11 1 7 6 7 1 8 6 8 1 9 6 12 1 10 7 9 ar 11 7 13 ar 12 9 10 1 13 9 14 ar 14 10 11 1 15 12 16 ar 16 12 17 ar 17 13 15 ar 18 14 18 ar 19 15 18 ar 20 16 19 ar 21 17 20 ar 22 19 21 ar 23 20 21 ar 24 2 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 8 28 1 31 8 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 13 34 1 37 16 35 1 38 17 36 1 39 19 37 1 40 20 38 1 @MOLECULE FDBD00663 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4214 -4.6312 -0.0696 Cl 1 UNK -0.0835 2 F 4.1737 0.8457 2.1299 F 1 UNK -0.1689 3 F1 2.4820 2.0568 1.4770 F 1 UNK -0.1689 4 F2 2.1645 -0.0011 2.1421 F 1 UNK -0.1689 5 O 2.3597 2.3383 -1.6949 O.2 1 UNK -0.2732 6 N 1.9574 0.2702 -0.6992 N.am 1 UNK -0.2607 7 N1 -0.6787 1.3470 -1.7543 N.2 1 UNK -0.2734 8 C 1.1067 -0.8740 -0.5143 C.ar 1 UNK 0.0459 9 C1 -0.2949 -0.8243 -0.6638 C.ar 1 UNK 0.0233 10 C2 3.2132 0.3215 0.0494 C.3 1 UNK 0.1150 11 C3 -1.0336 0.4528 -0.8946 C.2 1 UNK 0.0750 12 C4 1.6858 1.3093 -1.5968 C.2 1 UNK 0.2415 13 C5 0.5191 1.0982 -2.5286 C.3 1 UNK 0.1170 14 C6 1.6800 -2.1096 -0.1536 C.ar 1 UNK -0.0382 15 C7 -1.0681 -1.9923 -0.5326 C.ar 1 UNK -0.0324 16 C8 -2.2499 0.7396 -0.0803 C.ar 1 UNK 0.0006 17 C9 3.0005 0.8103 1.4600 C.3 1 UNK 0.4056 18 C10 0.9029 -3.2613 -0.0055 C.ar 1 UNK -0.0416 19 C11 -0.4691 -3.2052 -0.2071 C.ar 1 UNK 0.0417 20 C12 -2.3484 0.2347 1.2105 C.ar 1 UNK -0.0526 21 C13 -3.2715 1.5106 -0.6216 C.ar 1 UNK -0.0526 22 C14 -3.4855 0.5050 1.9717 C.ar 1 UNK -0.0611 23 C15 -4.4086 1.7809 0.1397 C.ar 1 UNK -0.0611 24 C16 -4.5157 1.2781 1.4364 C.ar 1 UNK -0.0617 25 H 3.8879 0.9852 -0.4498 H 1 UNK 0.0557 26 H1 3.6151 -0.6691 0.0961 H 1 UNK 0.0557 27 H2 0.5754 1.7803 -3.3511 H 1 UNK 0.0605 28 H3 0.5202 0.1063 -2.9299 H 1 UNK 0.0605 29 H4 2.6982 -2.1652 0.0050 H 1 UNK 0.0637 30 H5 -2.0887 -1.9491 -0.6791 H 1 UNK 0.0639 31 H6 1.3496 -4.1547 0.2541 H 1 UNK 0.0633 32 H7 -1.5845 -0.3371 1.6038 H 1 UNK 0.0624 33 H8 -3.1894 1.8811 -1.5813 H 1 UNK 0.0624 34 H9 -3.5646 0.1330 2.9310 H 1 UNK 0.0618 35 H10 -5.1707 2.3529 -0.2564 H 1 UNK 0.0618 36 H11 -5.3570 1.4781 1.9996 H 1 UNK 0.0618 @BOND 1 1 19 1 2 2 17 1 3 3 17 1 4 4 17 1 5 5 12 2 6 6 8 1 7 6 10 1 8 6 12 am 9 7 11 2 10 7 13 1 11 8 9 ar 12 8 14 ar 13 9 11 1 14 9 15 ar 15 10 17 1 16 11 16 1 17 12 13 1 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 16 21 ar 22 18 19 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 10 25 1 28 10 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 18 31 1 34 20 32 1 35 21 33 1 36 22 34 1 37 23 35 1 38 24 36 1 @MOLECULE FDBD00664 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4771 -1.4775 2.1926 O.3 1 UNK -0.3808 2 O1 3.9880 -2.4516 -1.1119 O.2 1 UNK -0.2752 3 O2 -5.0470 0.6059 1.6604 O.2 1 UNK -0.1951 4 N -1.0276 -0.3325 -0.7195 N.4 1 UNK 0.2399 5 N1 3.1655 -0.4005 -0.2803 N.am 1 UNK -0.2627 6 N2 -4.6296 0.6047 -0.6537 N.am 1 UNK -0.0372 7 N3 -5.4298 0.4731 -1.7546 N.3 1 UNK -0.0091 8 N4 -6.6803 0.3517 -0.0119 N.am 1 UNK -0.1585 9 N5 -6.6333 0.3246 -1.3778 N.3 1 UNK -0.1142 10 C 1.8040 -0.8370 -0.0111 C.3 1 UNK 0.0750 11 C1 0.9919 0.3536 0.5346 C.3 1 UNK 0.0117 12 C2 1.1595 -1.3177 -1.3258 C.3 1 UNK 0.0117 13 C3 -0.5130 0.0760 0.5932 C.3 1 UNK -0.0296 14 C4 -0.3507 -1.5409 -1.2063 C.3 1 UNK -0.0296 15 C5 1.8691 -1.9762 1.0181 C.3 1 UNK 0.0694 16 C6 -2.4738 -0.5435 -0.6602 C.3 1 UNK 0.0303 17 C7 3.5275 0.9792 0.0133 C.ar 1 UNK 0.0370 18 C8 4.1569 -1.2654 -0.8182 C.2 1 UNK 0.2201 19 C9 -3.2045 0.7910 -0.6831 C.3 1 UNK 0.2066 20 C10 5.5403 -0.6449 -0.9907 C.3 1 UNK 0.0217 21 C11 3.3761 1.9629 -0.9641 C.ar 1 UNK -0.0402 22 C12 4.0248 1.3173 1.2719 C.ar 1 UNK -0.0402 23 C13 2.5764 -2.4765 3.2027 C.3 1 UNK 0.0365 24 C14 6.5516 -1.6145 -1.5834 C.3 1 UNK -0.0570 25 C15 3.7223 3.2846 -0.6830 C.ar 1 UNK -0.0600 26 C16 4.3709 2.6390 1.5531 C.ar 1 UNK -0.0600 27 C17 -5.4024 0.5312 0.4955 C.2 1 UNK 0.5167 28 C18 4.2197 3.6227 0.5756 C.ar 1 UNK -0.0616 29 C19 -7.9176 0.2070 0.7069 C.3 1 UNK 0.0354 30 C20 -8.2121 -1.2459 1.0178 C.3 1 UNK -0.0476 31 H -0.8339 0.4210 -1.3791 H 1 UNK 0.2036 32 H1 -5.1376 -0.3419 -2.2938 H 1 UNK 0.2198 33 H2 -6.9887 -0.5703 -1.7142 H 1 UNK 0.1699 34 H3 1.1581 1.1989 -0.1000 H 1 UNK 0.0339 35 H4 1.3229 0.5341 1.5360 H 1 UNK 0.0339 36 H5 1.6187 -2.2405 -1.6130 H 1 UNK 0.0339 37 H6 1.3125 -0.5506 -2.0559 H 1 UNK 0.0339 38 H7 -0.6965 -0.7067 1.2993 H 1 UNK 0.0815 39 H8 -1.0127 0.9748 0.8889 H 1 UNK 0.0815 40 H9 -0.7430 -1.7976 -2.1681 H 1 UNK 0.0815 41 H10 -0.5226 -2.3316 -0.5063 H 1 UNK 0.0815 42 H11 0.8806 -2.3203 1.2403 H 1 UNK 0.0581 43 H12 2.4369 -2.7946 0.6274 H 1 UNK 0.0581 44 H13 -2.7177 -1.0638 0.2424 H 1 UNK 0.0878 45 H14 -2.7761 -1.1200 -1.5094 H 1 UNK 0.0878 46 H15 -2.9100 1.3647 0.1707 H 1 UNK 0.1099 47 H16 -2.9484 1.3017 -1.5878 H 1 UNK 0.1099 48 H17 5.8937 -0.3257 -0.0325 H 1 UNK 0.0356 49 H18 5.4430 0.1750 -1.6713 H 1 UNK 0.0356 50 H19 3.0079 1.7128 -1.8952 H 1 UNK 0.0636 51 H20 4.1367 0.5896 1.9950 H 1 UNK 0.0636 52 H21 3.0406 -2.0598 4.0721 H 1 UNK 0.0523 53 H22 3.1657 -3.2928 2.8403 H 1 UNK 0.0523 54 H23 1.5975 -2.8275 3.4546 H 1 UNK 0.0523 55 H24 6.6732 -2.4495 -0.9254 H 1 UNK 0.0234 56 H25 7.4914 -1.1182 -1.7072 H 1 UNK 0.0234 57 H26 6.2015 -1.9578 -2.5344 H 1 UNK 0.0234 58 H27 3.6104 4.0123 -1.4062 H 1 UNK 0.0618 59 H28 4.7388 2.8891 2.4843 H 1 UNK 0.0618 60 H29 4.4758 4.6005 0.7836 H 1 UNK 0.0618 61 H30 -8.7137 0.6036 0.1121 H 1 UNK 0.0480 62 H31 -7.8326 0.7378 1.6321 H 1 UNK 0.0480 63 H32 -8.3011 -1.7953 0.1039 H 1 UNK 0.0245 64 H33 -9.1284 -1.3147 1.5660 H 1 UNK 0.0245 65 H34 -7.4148 -1.6541 1.6032 H 1 UNK 0.0245 @BOND 1 1 15 1 2 1 23 1 3 2 18 2 4 3 27 2 5 4 13 1 6 4 14 1 7 4 16 1 8 5 10 1 9 5 17 1 10 5 18 am 11 6 7 1 12 6 19 1 13 6 27 am 14 7 9 1 15 8 9 1 16 8 27 am 17 8 29 1 18 10 11 1 19 10 12 1 20 10 15 1 21 11 13 1 22 12 14 1 23 16 19 1 24 17 21 ar 25 17 22 ar 26 18 20 1 27 20 24 1 28 21 25 ar 29 22 26 ar 30 25 28 ar 31 26 28 ar 32 29 30 1 33 4 31 1 34 7 32 1 35 9 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 16 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 24 56 1 59 24 57 1 60 25 58 1 61 26 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 30 63 1 66 30 64 1 67 30 65 1 @MOLECULE FDBD00665 184 184 0 0 0 SMALL USER_CHARGES @ATOM 1 O 19.9375 3.0595 -0.8801 O.2 1 UNK -0.2738 2 O1 24.0912 2.4573 0.8345 O.2 1 UNK -0.2738 3 O2 16.5657 1.2936 1.5877 O.2 1 UNK -0.2738 4 O3 13.1225 0.9150 -1.6879 O.2 1 UNK -0.2738 5 O4 22.3226 -1.3112 -2.0884 O.2 1 UNK -0.2738 6 O5 9.9203 -1.4132 1.0346 O.2 1 UNK -0.2738 7 O6 18.4427 -4.6610 2.1220 O.3 1 UNK -0.3897 8 O7 18.6843 -1.1795 1.0389 O.2 1 UNK -0.2738 9 O8 6.0814 -4.7198 -2.1434 O.3 1 UNK -0.3897 10 O9 16.0227 -1.2132 0.1873 O.2 1 UNK -0.2737 11 O10 6.1168 -1.3398 -1.7112 O.2 1 UNK -0.2737 12 O11 3.5854 -3.8813 1.2912 O.2 1 UNK -0.2738 13 O12 -0.8066 -3.0334 -0.3979 O.2 1 UNK -0.2758 14 N 20.9597 3.6286 1.0593 N.am 1 UNK -0.3025 15 N1 17.5154 2.7853 0.1740 N.am 1 UNK -0.3025 16 N2 22.3860 1.5752 -0.3698 N.am 1 UNK -0.3023 17 N3 14.3156 1.0308 0.2351 N.am 1 UNK -0.3023 18 N4 11.0393 -0.3406 -0.6126 N.am 1 UNK -0.3024 19 N5 20.9890 -0.9567 -0.2953 N.am 1 UNK -0.3023 20 N6 14.8145 -2.4109 1.6829 N.am 1 UNK -0.3136 21 N7 7.8448 -2.0842 -0.4465 N.am 1 UNK -0.3022 22 N8 18.0027 -3.0582 -0.0581 N.am 1 UNK -0.3003 23 N9 4.3171 -3.0287 -0.6720 N.am 1 UNK -0.3003 24 N10 1.0202 -3.7209 0.7538 N.am 1 UNK -0.3038 25 N11 14.3832 5.3802 0.4511 N.4 1 UNK 0.2186 26 N12 25.1283 1.2463 -3.5838 N.4 1 UNK 0.2186 27 N13 19.3307 -5.2693 -1.3301 N.4 1 UNK 0.2186 28 N14 8.4694 0.4340 -3.5502 N.4 1 UNK 0.2186 29 N15 3.4893 -4.0113 -3.2454 N.4 1 UNK 0.2186 30 C 18.6171 3.0398 1.0855 C.3 1 UNK 0.0996 31 C1 22.2283 3.8577 0.3931 C.3 1 UNK 0.0996 32 C2 18.3059 4.3259 1.8782 C.3 1 UNK -0.0236 33 C3 23.0110 4.9582 1.1368 C.3 1 UNK -0.0236 34 C4 17.0518 4.1390 2.7533 C.3 1 UNK -0.0446 35 C5 22.2432 6.2921 1.0626 C.3 1 UNK -0.0446 36 C6 19.8976 3.2410 0.3269 C.2 1 UNK 0.2340 37 C7 15.3624 1.8294 -0.3784 C.3 1 UNK 0.1042 38 C8 22.9931 2.5671 0.3104 C.2 1 UNK 0.2340 39 C9 23.0572 0.2954 -0.5105 C.3 1 UNK 0.1042 40 C10 16.5384 1.9384 0.5517 C.2 1 UNK 0.2341 41 C11 12.2254 -0.1790 0.2109 C.3 1 UNK 0.1008 42 C12 16.6532 5.4900 3.3751 C.3 1 UNK -0.0626 43 C13 17.3420 3.1234 3.8743 C.3 1 UNK -0.0626 44 C14 14.8189 3.2414 -0.6806 C.3 1 UNK 0.0143 45 C15 22.1510 6.7676 -0.4000 C.3 1 UNK -0.0626 46 C16 22.9791 7.3544 1.8998 C.3 1 UNK -0.0626 47 C17 12.8242 -1.5508 0.5771 C.3 1 UNK -0.0103 48 C18 24.3020 0.4400 -1.4121 C.3 1 UNK 0.0143 49 C19 13.2619 0.6394 -0.5069 C.2 1 UNK 0.2340 50 C20 20.0391 -1.9670 -0.7350 C.3 1 UNK 0.1042 51 C21 8.7668 -1.1113 -1.0056 C.3 1 UNK 0.1042 52 C22 22.0902 -0.7290 -1.0402 C.2 1 UNK 0.2341 53 C23 13.7857 -1.3931 1.7699 C.3 1 UNK 0.0138 54 C24 -4.6275 -5.2742 0.5974 C.3 1 UNK -0.0441 55 C25 -3.0913 -5.1635 0.6180 C.3 1 UNK -0.0500 56 C26 16.8650 -3.3435 0.8055 C.3 1 UNK 0.1252 57 C27 14.3446 3.9209 0.6191 C.3 1 UNK -0.0332 58 C28 9.9605 -0.9675 -0.1013 C.2 1 UNK 0.2341 59 C29 -2.6677 -3.9209 1.4237 C.3 1 UNK -0.0446 60 C30 20.7316 -3.3444 -0.7128 C.3 1 UNK 0.0143 61 C31 5.7080 -3.1872 -0.2835 C.3 1 UNK 0.1252 62 C32 9.2067 -1.6096 -2.3966 C.3 1 UNK 0.0143 63 C33 23.9284 1.1154 -2.7456 C.3 1 UNK -0.0332 64 C34 18.8393 -2.0235 0.1715 C.2 1 UNK 0.2342 65 C35 -5.1432 -5.5700 2.0202 C.3 1 UNK -0.0533 66 C36 17.3185 -3.7821 2.2174 C.3 1 UNK 0.0792 67 C37 1.9334 -3.3084 -0.2991 C.3 1 UNK 0.1041 68 C38 15.8658 -2.2189 0.8611 C.2 1 UNK 0.2359 69 C39 -1.1614 -4.0042 1.7395 C.3 1 UNK 0.0240 70 C40 6.5714 -2.1135 -0.8837 C.2 1 UNK 0.2365 71 C41 6.2442 -4.5625 -0.7311 C.3 1 UNK 0.0792 72 C42 -5.0403 -6.4130 -0.3540 C.3 1 UNK -0.0624 73 C43 20.1977 -4.2107 -1.8685 C.3 1 UNK -0.0332 74 C44 1.7291 -4.2018 -1.5387 C.3 1 UNK 0.0143 75 C45 3.3535 -3.4320 0.1798 C.2 1 UNK 0.2342 76 C46 9.6369 -0.4130 -3.2658 C.3 1 UNK -0.0332 77 C47 -0.3050 -3.5377 0.5950 C.2 1 UNK 0.2136 78 C48 -6.6825 -5.5237 2.0465 C.3 1 UNK -0.0650 79 C49 17.6441 -2.5951 3.1441 C.3 1 UNK -0.0367 80 C50 5.5126 -5.6990 0.0070 C.3 1 UNK -0.0367 81 C51 2.2016 -3.4588 -2.8019 C.3 1 UNK -0.0332 82 H 18.2244 -5.4028 1.5364 H 1 UNK 0.2099 83 H1 6.5436 -4.0021 -2.6041 H 1 UNK 0.2099 84 H2 20.8765 3.7546 2.0322 H 1 UNK 0.1495 85 H3 17.4832 3.2250 -0.7063 H 1 UNK 0.1495 86 H4 21.4965 1.7167 -0.7673 H 1 UNK 0.1495 87 H5 14.3758 0.7779 1.1847 H 1 UNK 0.1495 88 H6 11.0234 0.0041 -1.5346 H 1 UNK 0.1495 89 H7 20.8307 -0.4476 0.5323 H 1 UNK 0.1495 90 H8 14.7461 -3.2340 2.2186 H 1 UNK 0.1487 91 H9 8.1477 -2.7159 0.2452 H 1 UNK 0.1495 92 H10 18.1673 -3.6394 -0.8355 H 1 UNK 0.1496 93 H11 4.0824 -2.6335 -1.5426 H 1 UNK 0.1496 94 H12 1.3680 -4.1317 1.5781 H 1 UNK 0.1495 95 H13 14.0693 5.8299 1.3111 H 1 UNK 0.1994 96 H14 13.7693 5.6503 -0.3174 H 1 UNK 0.1994 97 H15 15.3377 5.6734 0.2429 H 1 UNK 0.1994 98 H16 24.8795 1.6935 -4.4661 H 1 UNK 0.1994 99 H17 25.5163 0.3213 -3.7690 H 1 UNK 0.1994 100 H18 25.8220 1.8149 -3.0981 H 1 UNK 0.1994 101 H19 18.9778 -5.8423 -2.0966 H 1 UNK 0.1994 102 H20 18.5469 -4.8467 -0.8327 H 1 UNK 0.1994 103 H21 19.8660 -5.8532 -0.6876 H 1 UNK 0.1994 104 H22 8.7559 1.2258 -4.1258 H 1 UNK 0.1994 105 H23 8.0757 0.7758 -2.6735 H 1 UNK 0.1994 106 H24 7.7666 -0.1119 -4.0486 H 1 UNK 0.1994 107 H25 3.8008 -3.5181 -4.0821 H 1 UNK 0.1994 108 H26 3.3791 -5.0031 -3.4566 H 1 UNK 0.1994 109 H27 4.1817 -3.8962 -2.5053 H 1 UNK 0.1994 110 H28 18.7311 2.2012 1.7403 H 1 UNK 0.0594 111 H29 22.0674 4.1999 -0.6079 H 1 UNK 0.0594 112 H30 18.1381 5.1292 1.1916 H 1 UNK 0.0290 113 H31 19.1378 4.5469 2.5137 H 1 UNK 0.0290 114 H32 23.9728 5.0772 0.6832 H 1 UNK 0.0290 115 H33 23.1261 4.6756 2.1624 H 1 UNK 0.0290 116 H34 16.2505 3.7733 2.1459 H 1 UNK 0.0296 117 H35 21.2553 6.1489 1.4479 H 1 UNK 0.0296 118 H36 15.6749 1.3586 -1.2870 H 1 UNK 0.0596 119 H37 23.3977 -0.0405 0.4467 H 1 UNK 0.0596 120 H38 11.9346 0.3286 1.1068 H 1 UNK 0.0595 121 H39 17.4558 5.8539 3.9820 H 1 UNK 0.0232 122 H40 15.7795 5.3607 3.9791 H 1 UNK 0.0232 123 H41 16.4473 6.1942 2.5963 H 1 UNK 0.0232 124 H42 18.1430 3.4850 4.4846 H 1 UNK 0.0232 125 H43 17.6187 2.1845 3.4421 H 1 UNK 0.0232 126 H44 16.4658 2.9951 4.4750 H 1 UNK 0.0232 127 H45 13.9956 3.1650 -1.3598 H 1 UNK 0.0340 128 H46 15.5997 3.8293 -1.1161 H 1 UNK 0.0340 129 H47 23.1365 6.9125 -0.7907 H 1 UNK 0.0232 130 H48 21.6115 7.6907 -0.4416 H 1 UNK 0.0232 131 H49 21.6410 6.0298 -0.9834 H 1 UNK 0.0232 132 H50 23.9661 7.4941 1.5109 H 1 UNK 0.0232 133 H51 23.0395 7.0279 2.9170 H 1 UNK 0.0232 134 H52 22.4431 8.2793 1.8533 H 1 UNK 0.0232 135 H53 13.3599 -1.9412 -0.2629 H 1 UNK 0.0303 136 H54 12.0355 -2.2232 0.8430 H 1 UNK 0.0303 137 H55 24.7075 -0.5301 -1.6104 H 1 UNK 0.0340 138 H56 25.0251 1.0467 -0.9081 H 1 UNK 0.0340 139 H57 19.7119 -1.7132 -1.7216 H 1 UNK 0.0596 140 H58 8.2941 -0.1555 -1.0948 H 1 UNK 0.0596 141 H59 14.2369 -0.4233 1.7415 H 1 UNK 0.0463 142 H60 13.2456 -1.5017 2.6872 H 1 UNK 0.0463 143 H61 -5.0509 -4.3528 0.2560 H 1 UNK 0.0298 144 H62 -2.7280 -5.0773 -0.3847 H 1 UNK 0.0268 145 H63 -2.6805 -6.0385 1.0767 H 1 UNK 0.0268 146 H64 16.3511 -4.1688 0.3586 H 1 UNK 0.0621 147 H65 13.3433 3.6134 0.8375 H 1 UNK 0.0814 148 H66 14.9886 3.6375 1.4253 H 1 UNK 0.0814 149 H67 -3.2224 -3.8821 2.3378 H 1 UNK 0.0270 150 H68 -2.8643 -3.0392 0.8503 H 1 UNK 0.0270 151 H69 20.5288 -3.8298 0.2190 H 1 UNK 0.0340 152 H70 21.7874 -3.2128 -0.8263 H 1 UNK 0.0340 153 H71 5.7473 -3.1113 0.7831 H 1 UNK 0.0621 154 H72 8.3900 -2.1157 -2.8676 H 1 UNK 0.0340 155 H73 10.0317 -2.2821 -2.2870 H 1 UNK 0.0340 156 H74 23.2009 0.5190 -3.2555 H 1 UNK 0.0814 157 H75 23.5225 2.0862 -2.5513 H 1 UNK 0.0814 158 H76 -4.7556 -4.8369 2.6965 H 1 UNK 0.0265 159 H77 -4.8175 -6.5458 2.3146 H 1 UNK 0.0265 160 H78 16.4925 -4.2977 2.6611 H 1 UNK 0.0614 161 H79 1.7355 -2.2889 -0.5565 H 1 UNK 0.0596 162 H80 -0.9133 -5.0212 1.9611 H 1 UNK 0.0358 163 H81 -0.9684 -3.3609 2.5724 H 1 UNK 0.0358 164 H82 7.2853 -4.6110 -0.4888 H 1 UNK 0.0614 165 H83 -4.6168 -7.3343 -0.0124 H 1 UNK 0.0232 166 H84 -4.6839 -6.2006 -1.3403 H 1 UNK 0.0232 167 H85 -6.1070 -6.4952 -0.3702 H 1 UNK 0.0232 168 H86 19.6359 -3.5985 -2.5426 H 1 UNK 0.0814 169 H87 21.0200 -4.6549 -2.3896 H 1 UNK 0.0814 170 H88 0.6910 -4.4424 -1.6357 H 1 UNK 0.0340 171 H89 2.2987 -5.1003 -1.4239 H 1 UNK 0.0340 172 H90 10.3740 0.1602 -2.7432 H 1 UNK 0.0814 173 H91 10.0487 -0.7716 -4.1860 H 1 UNK 0.0814 174 H92 -7.0151 -4.5500 1.7530 H 1 UNK 0.0230 175 H93 -7.0288 -5.7355 3.0365 H 1 UNK 0.0230 176 H94 -7.0729 -6.2534 1.3683 H 1 UNK 0.0230 177 H95 18.4685 -2.0443 2.7419 H 1 UNK 0.0255 178 H96 17.9003 -2.9614 4.1163 H 1 UNK 0.0255 179 H97 16.7896 -1.9553 3.2178 H 1 UNK 0.0255 180 H98 4.4691 -5.6623 -0.2266 H 1 UNK 0.0255 181 H99 5.6462 -5.5829 1.0623 H 1 UNK 0.0255 182 H100 5.9143 -6.6414 -0.3018 H 1 UNK 0.0255 183 H101 1.4757 -3.5796 -3.5787 H 1 UNK 0.0814 184 H102 2.3185 -2.4186 -2.5799 H 1 UNK 0.0814 @BOND 1 36 1 2 2 38 2 2 3 40 3 2 4 49 4 2 5 52 5 2 6 58 6 2 7 64 8 2 8 68 10 2 9 70 11 2 10 75 12 2 11 77 13 2 12 14 31 1 13 36 14 am 14 15 30 1 15 40 15 am 16 38 16 am 17 16 39 1 18 17 37 1 19 49 17 am 20 58 18 am 21 50 19 1 22 19 52 am 23 53 20 1 24 20 68 am 25 70 21 am 26 56 22 1 27 22 64 am 28 75 23 am 29 24 77 am 30 57 25 1 31 63 26 1 32 73 27 1 33 76 28 1 34 81 29 1 35 30 32 1 36 30 36 1 37 31 33 1 38 31 38 1 39 32 34 1 40 33 35 1 41 34 42 1 42 34 43 1 43 35 45 1 44 35 46 1 45 37 40 1 46 37 44 1 47 39 48 1 48 52 39 1 49 18 41 1 50 41 47 1 51 41 49 1 52 44 57 1 53 47 53 1 54 48 63 1 55 50 60 1 56 64 50 1 57 21 51 1 58 51 58 1 59 51 62 1 60 55 54 1 61 54 65 1 62 54 72 1 63 59 55 1 64 56 66 1 65 68 56 1 66 69 59 1 67 60 73 1 68 23 61 1 69 61 70 1 70 61 71 1 71 62 76 1 72 65 78 1 73 66 7 1 74 66 79 1 75 67 24 1 76 74 67 1 77 67 75 1 78 77 69 1 79 71 9 1 80 71 80 1 81 74 81 1 82 7 82 1 83 9 83 1 84 14 84 1 85 15 85 1 86 16 86 1 87 17 87 1 88 18 88 1 89 19 89 1 90 20 90 1 91 21 91 1 92 22 92 1 93 23 93 1 94 24 94 1 95 25 95 1 96 25 96 1 97 25 97 1 98 26 98 1 99 26 99 1 100 26 100 1 101 27 101 1 102 27 102 1 103 27 103 1 104 28 104 1 105 28 105 1 106 28 106 1 107 29 107 1 108 29 108 1 109 29 109 1 110 30 110 1 111 31 111 1 112 32 112 1 113 32 113 1 114 33 114 1 115 33 115 1 116 34 116 1 117 35 117 1 118 37 118 1 119 39 119 1 120 41 120 1 121 42 121 1 122 42 122 1 123 42 123 1 124 43 124 1 125 43 125 1 126 43 126 1 127 44 127 1 128 44 128 1 129 45 129 1 130 45 130 1 131 45 131 1 132 46 132 1 133 46 133 1 134 46 134 1 135 47 135 1 136 47 136 1 137 48 137 1 138 48 138 1 139 50 139 1 140 51 140 1 141 53 141 1 142 53 142 1 143 54 143 1 144 55 144 1 145 55 145 1 146 56 146 1 147 57 147 1 148 57 148 1 149 59 149 1 150 59 150 1 151 60 151 1 152 60 152 1 153 61 153 1 154 62 154 1 155 62 155 1 156 63 156 1 157 63 157 1 158 65 158 1 159 65 159 1 160 66 160 1 161 67 161 1 162 69 162 1 163 69 163 1 164 71 164 1 165 72 165 1 166 72 166 1 167 72 167 1 168 73 168 1 169 73 169 1 170 74 170 1 171 74 171 1 172 76 172 1 173 76 173 1 174 78 174 1 175 78 175 1 176 78 176 1 177 79 177 1 178 79 178 1 179 79 179 1 180 80 180 1 181 80 181 1 182 80 182 1 183 81 183 1 184 81 184 1 @MOLECULE FDBD00666 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5781 -0.1424 -0.0062 O.3 1 UNK -0.4589 2 O1 -0.3266 -1.2965 -1.7912 O.2 1 UNK -0.2502 3 N 4.1946 0.5096 -0.3173 N.4 1 UNK 0.2372 4 C -1.7168 -0.6328 0.0716 C.3 1 UNK 0.0706 5 C1 -2.0025 0.8610 0.2143 C.3 1 UNK -0.0253 6 C2 -2.8560 -1.3114 -0.7111 C.3 1 UNK -0.0370 7 C3 -1.5440 -1.2683 1.4635 C.3 1 UNK -0.0370 8 C4 -2.1053 1.5271 -1.1644 C.3 1 UNK -0.0492 9 C5 -3.2817 1.0926 1.0298 C.3 1 UNK -0.0492 10 C6 -2.7314 -2.8352 -0.7445 C.3 1 UNK -0.0520 11 C7 -1.4292 -2.7924 1.4127 C.3 1 UNK -0.0520 12 C8 -2.4434 3.0118 -1.0492 C.3 1 UNK -0.0528 13 C9 -3.6181 2.5780 1.1412 C.3 1 UNK -0.0528 14 C10 -2.5933 -3.4209 0.6558 C.3 1 UNK -0.0530 15 C11 -3.7106 3.2385 -0.2308 C.3 1 UNK -0.0530 16 C12 -0.4269 -0.7442 -0.7039 C.2 1 UNK 0.3138 17 C13 1.8653 -0.1749 -0.6305 C.3 1 UNK 0.1320 18 C14 2.8637 0.5334 0.2712 C.3 1 UNK 0.0032 19 C15 4.8249 -0.7981 -0.1204 C.3 1 UNK -0.0347 20 C16 5.0332 1.5659 0.2546 C.3 1 UNK -0.0347 21 C17 6.1871 -0.8574 -0.7905 C.3 1 UNK -0.0245 22 C18 5.2391 1.3568 1.7452 C.3 1 UNK -0.0245 23 H 4.0995 0.6770 -1.3190 H 1 UNK 0.2034 24 H1 -1.1865 1.3103 0.7408 H 1 UNK 0.0311 25 H2 -2.8439 -0.9460 -1.7167 H 1 UNK 0.0276 26 H3 -3.7726 -1.0756 -0.2120 H 1 UNK 0.0276 27 H4 -2.3909 -1.0097 2.0642 H 1 UNK 0.0276 28 H5 -0.6319 -0.8916 1.8771 H 1 UNK 0.0276 29 H6 -2.8722 1.0394 -1.7291 H 1 UNK 0.0268 30 H7 -1.1563 1.4373 -1.6504 H 1 UNK 0.0268 31 H8 -3.1434 0.6935 2.0129 H 1 UNK 0.0268 32 H9 -4.0906 0.6037 0.5283 H 1 UNK 0.0268 33 H10 -1.8675 -3.0999 -1.3177 H 1 UNK 0.0266 34 H11 -3.6214 -3.2328 -1.1858 H 1 UNK 0.0266 35 H12 -1.4201 -3.1729 2.4127 H 1 UNK 0.0266 36 H13 -0.5242 -3.0416 0.8991 H 1 UNK 0.0266 37 H14 -2.5881 3.4119 -2.0310 H 1 UNK 0.0265 38 H15 -1.6324 3.5016 -0.5520 H 1 UNK 0.0265 39 H16 -2.8539 3.0652 1.7101 H 1 UNK 0.0265 40 H17 -4.5700 2.6700 1.6212 H 1 UNK 0.0265 41 H18 -2.4278 -4.4751 0.5768 H 1 UNK 0.0265 42 H19 -3.4941 -3.2157 1.1955 H 1 UNK 0.0265 43 H20 -4.5441 2.8255 -0.7596 H 1 UNK 0.0265 44 H21 -3.8329 4.2918 -0.0878 H 1 UNK 0.0265 45 H22 1.8190 0.3225 -1.5767 H 1 UNK 0.0752 46 H23 2.1696 -1.1890 -0.7848 H 1 UNK 0.0752 47 H24 2.5569 1.5497 0.4051 H 1 UNK 0.0848 48 H25 2.8950 0.0281 1.2139 H 1 UNK 0.0848 49 H26 4.1962 -1.5554 -0.5400 H 1 UNK 0.0812 50 H27 4.9564 -0.9564 0.9296 H 1 UNK 0.0812 51 H28 4.5588 2.5120 0.0971 H 1 UNK 0.0812 52 H29 5.9884 1.5382 -0.2267 H 1 UNK 0.0812 53 H30 6.0740 -0.7008 -1.8429 H 1 UNK 0.0281 54 H31 6.6280 -1.8170 -0.6180 H 1 UNK 0.0281 55 H32 6.8187 -0.0962 -0.3825 H 1 UNK 0.0281 56 H33 4.2923 1.3816 2.2430 H 1 UNK 0.0281 57 H34 5.8654 2.1337 2.1312 H 1 UNK 0.0281 58 H35 5.7046 0.4078 1.9113 H 1 UNK 0.0281 @BOND 1 1 16 1 2 1 17 1 3 2 16 2 4 3 18 1 5 3 19 1 6 3 20 1 7 4 5 1 8 4 6 1 9 4 7 1 10 4 16 1 11 5 8 1 12 5 9 1 13 6 10 1 14 7 11 1 15 8 12 1 16 9 13 1 17 10 14 1 18 11 14 1 19 12 15 1 20 13 15 1 21 17 18 1 22 19 21 1 23 20 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 13 40 1 42 14 41 1 43 14 42 1 44 15 43 1 45 15 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 18 48 1 50 19 49 1 51 19 50 1 52 20 51 1 53 20 52 1 54 21 53 1 55 21 54 1 56 21 55 1 57 22 56 1 58 22 57 1 59 22 58 1 @MOLECULE FDBD00667 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0371 -1.3829 0.3744 O.3 1 UNK -0.3693 2 N 4.6786 0.0234 -0.3747 N.4 1 UNK 0.2396 3 N1 1.1792 1.2363 0.0300 N.pl3 1 UNK -0.3224 4 N2 -0.5081 -0.4101 -0.2506 N.ar 1 UNK -0.1335 5 N3 -1.8171 -0.7789 -0.2608 N.ar 1 UNK -0.1475 6 C 4.6434 -1.0653 0.6117 C.3 1 UNK -0.0078 7 C1 5.9917 0.6828 -0.3502 C.3 1 UNK -0.0078 8 C2 3.6093 0.9870 -0.1224 C.3 1 UNK -0.0159 9 C3 5.7754 -2.0509 0.3361 C.3 1 UNK 0.0878 10 C4 7.0913 -0.3443 -0.6040 C.3 1 UNK 0.0878 11 C5 2.2576 0.2954 -0.2458 C.3 1 UNK 0.0506 12 C6 -0.1526 0.8816 0.0243 C.ar 1 UNK 0.1443 13 C7 -1.1336 1.8395 0.2985 C.ar 1 UNK -0.0069 14 C8 -2.4655 1.4644 0.2881 C.ar 1 UNK -0.0277 15 C9 -2.7634 0.1467 0.0039 C.ar 1 UNK 0.0937 16 C10 -0.7680 3.2528 0.6006 C.3 1 UNK -0.0363 17 C11 -4.1232 -0.3318 -0.0283 C.ar 1 UNK 0.0021 18 C12 -5.1622 0.5283 -0.3934 C.ar 1 UNK -0.0525 19 C13 -4.4091 -1.6583 0.3052 C.ar 1 UNK -0.0525 20 C14 -6.4777 0.0653 -0.4249 C.ar 1 UNK -0.0611 21 C15 -5.7245 -2.1214 0.2737 C.ar 1 UNK -0.0611 22 C16 -6.7587 -1.2596 -0.0912 C.ar 1 UNK -0.0617 23 H 4.5299 -0.3727 -1.3028 H 1 UNK 0.2036 24 H1 1.4136 2.1713 0.2302 H 1 UNK 0.1477 25 H2 3.7049 -1.5748 0.5447 H 1 UNK 0.0837 26 H3 4.7629 -0.6562 1.5931 H 1 UNK 0.0837 27 H4 6.1435 1.1364 0.6069 H 1 UNK 0.0837 28 H5 6.0250 1.4317 -1.1137 H 1 UNK 0.0837 29 H6 3.6695 1.7809 -0.8373 H 1 UNK 0.0830 30 H7 3.7157 1.3849 0.8651 H 1 UNK 0.0830 31 H8 5.7613 -2.8208 1.0791 H 1 UNK 0.0613 32 H9 5.6368 -2.4758 -0.6361 H 1 UNK 0.0613 33 H10 6.9592 -0.7692 -1.5771 H 1 UNK 0.0613 34 H11 8.0422 0.1423 -0.5416 H 1 UNK 0.0613 35 H12 2.1465 -0.0872 -1.2389 H 1 UNK 0.0514 36 H13 2.2106 -0.5045 0.4634 H 1 UNK 0.0514 37 H14 -3.2126 2.1481 0.4865 H 1 UNK 0.0643 38 H15 0.2959 3.3613 0.5653 H 1 UNK 0.0279 39 H16 -1.1207 3.5115 1.5771 H 1 UNK 0.0279 40 H17 -1.2168 3.8999 -0.1238 H 1 UNK 0.0279 41 H18 -4.9557 1.5088 -0.6404 H 1 UNK 0.0624 42 H19 -3.6450 -2.2971 0.5755 H 1 UNK 0.0624 43 H20 -7.2429 0.7029 -0.6950 H 1 UNK 0.0618 44 H21 -5.9325 -3.1017 0.5204 H 1 UNK 0.0618 45 H22 -7.7319 -1.6022 -0.1143 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 6 1 4 2 7 1 5 2 8 1 6 3 11 1 7 3 12 1 8 4 5 ar 9 4 12 ar 10 5 15 ar 11 6 9 1 12 7 10 1 13 8 11 1 14 12 13 ar 15 13 14 ar 16 13 16 1 17 14 15 ar 18 15 17 1 19 17 18 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 22 ar 25 2 23 1 26 3 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 14 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 22 45 1 @MOLECULE FDBD00668 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 O 6.8094 2.1722 0.7028 O.2 1 UNK -0.2602 2 O1 5.3587 -2.1098 0.5394 O.2 1 UNK -0.2462 3 O2 -0.3972 2.7485 -0.5623 O.2 1 UNK -0.2977 4 N 6.0570 0.0189 0.6311 N.am 1 UNK -0.2554 5 N1 7.4805 -1.7542 -0.0517 N.am 1 UNK -0.2773 6 N2 9.5039 1.1242 -0.2589 N.2 1 UNK -0.1780 7 N3 9.8003 -1.0049 -0.6483 N.2 1 UNK -0.2890 8 C 4.7375 0.4281 1.0834 C.3 1 UNK 0.0312 9 C1 3.8562 0.7542 -0.1363 C.3 1 UNK -0.0343 10 C2 2.4375 1.1120 0.3413 C.3 1 UNK -0.0448 11 C3 8.3421 0.5084 0.0063 C.2 1 UNK 0.3148 12 C4 6.9977 0.9869 0.4808 C.2 1 UNK 0.3304 13 C5 8.5322 -0.8302 -0.2397 C.2 1 UNK 0.1979 14 C6 6.2676 -1.3099 0.3785 C.2 1 UNK 0.3335 15 C7 1.5526 1.4279 -0.8789 C.3 1 UNK 0.0056 16 C8 10.4119 0.2048 -0.6633 C.2 1 UNK 0.2473 17 C9 7.7038 -3.1637 -0.3192 C.3 1 UNK 0.0182 18 C10 9.7477 2.5172 -0.1368 C.3 1 UNK 0.1427 19 C11 0.1370 1.6591 -0.4354 C.2 1 UNK 0.1303 20 C12 -0.5957 0.4951 0.1667 C.3 1 UNK -0.0061 21 H 10.2140 -1.8637 -0.8944 H 1 UNK 0.1725 22 H1 4.8258 1.2965 1.7022 H 1 UNK 0.0494 23 H2 4.2905 -0.3655 1.6449 H 1 UNK 0.0494 24 H3 3.8115 -0.0973 -0.7827 H 1 UNK 0.0283 25 H4 4.2743 1.5827 -0.6690 H 1 UNK 0.0283 26 H5 2.4815 1.9680 0.9818 H 1 UNK 0.0270 27 H6 2.0224 0.2860 0.8801 H 1 UNK 0.0270 28 H7 1.5809 0.6039 -1.5609 H 1 UNK 0.0341 29 H8 1.9194 2.3092 -1.3622 H 1 UNK 0.0341 30 H9 11.3904 0.3909 -0.9335 H 1 UNK 0.1599 31 H10 8.7124 -3.3094 -0.6452 H 1 UNK 0.0458 32 H11 7.0309 -3.4927 -1.0833 H 1 UNK 0.0458 33 H12 7.5326 -3.7277 0.5738 H 1 UNK 0.0458 34 H13 8.8584 3.0066 0.2015 H 1 UNK 0.0994 35 H14 10.0332 2.9141 -1.0886 H 1 UNK 0.0994 36 H15 10.5353 2.6810 0.5687 H 1 UNK 0.0994 37 H16 -1.5860 0.7978 0.4361 H 1 UNK 0.0306 38 H17 -0.0757 0.1591 1.0394 H 1 UNK 0.0306 39 H18 -0.6476 -0.3011 -0.5462 H 1 UNK 0.0306 @BOND 1 12 1 2 2 14 2 2 3 19 3 2 4 8 4 1 5 4 12 am 6 4 14 am 7 5 13 2 8 14 5 am 9 5 17 1 10 11 6 2 11 6 16 1 12 6 18 1 13 13 7 1 14 7 16 2 15 9 8 1 16 10 9 1 17 15 10 1 18 12 11 1 19 11 13 1 20 15 19 1 21 19 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 20 37 1 39 20 38 1 40 20 39 1 @MOLECULE FDBD00669 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5215 0.4055 -0.1367 O.3 1 UNK -0.4558 2 O1 -4.6304 -0.2906 0.7613 O.3 1 UNK -0.4901 3 O2 0.9373 2.6183 -0.3843 O.2 1 UNK -0.2450 4 N 5.1241 -0.2737 -0.5186 N.4 1 UNK 0.2372 5 N1 -2.5397 -2.1740 0.7640 N.pl3 1 UNK -0.3551 6 C 3.7087 -0.5524 -0.2782 C.3 1 UNK 0.0032 7 C1 5.7492 0.2730 0.6852 C.3 1 UNK -0.0347 8 C2 5.8180 -1.4870 -0.9490 C.3 1 UNK -0.0347 9 C3 2.8887 0.7252 -0.3591 C.3 1 UNK 0.1323 10 C4 7.2057 0.6259 0.4355 C.3 1 UNK -0.0245 11 C5 5.7767 -2.5552 0.1306 C.3 1 UNK -0.0245 12 C6 -0.7396 0.9856 0.0708 C.ar 1 UNK 0.0610 13 C7 0.6487 1.4499 -0.1768 C.2 1 UNK 0.3394 14 C8 -3.3487 0.1144 0.5359 C.ar 1 UNK 0.1411 15 C9 -2.2974 -0.8024 0.5330 C.ar 1 UNK 0.0676 16 C10 -0.9929 -0.3668 0.3003 C.ar 1 UNK -0.0235 17 C11 -1.7910 1.9024 0.0738 C.ar 1 UNK -0.0442 18 C12 -5.5797 -0.0405 -0.2729 C.3 1 UNK 0.0894 19 C13 -3.0955 1.4669 0.3062 C.ar 1 UNK -0.0173 20 C14 -6.6606 -1.1091 -0.2174 C.3 1 UNK -0.0215 21 C15 -7.7031 -0.9151 -1.3038 C.3 1 UNK -0.0622 22 H 5.1949 0.4202 -1.2628 H 1 UNK 0.2034 23 H1 -3.4571 -2.4908 0.9292 H 1 UNK 0.1424 24 H2 -1.7913 -2.8136 0.7599 H 1 UNK 0.1424 25 H3 3.5955 -0.9814 0.6955 H 1 UNK 0.0848 26 H4 3.3600 -1.2332 -1.0264 H 1 UNK 0.0848 27 H5 5.6955 -0.4548 1.4677 H 1 UNK 0.0812 28 H6 5.2272 1.1647 0.9632 H 1 UNK 0.0812 29 H7 6.8384 -1.2478 -1.1646 H 1 UNK 0.0812 30 H8 5.3275 -1.8669 -1.8208 H 1 UNK 0.0812 31 H9 3.2229 1.4152 0.3873 H 1 UNK 0.0752 32 H10 3.0057 1.1724 -1.3241 H 1 UNK 0.0752 33 H11 7.7435 -0.2559 0.1559 H 1 UNK 0.0281 34 H12 7.6314 1.0355 1.3276 H 1 UNK 0.0281 35 H13 7.2680 1.3466 -0.3529 H 1 UNK 0.0281 36 H14 6.2637 -2.1914 1.0111 H 1 UNK 0.0281 37 H15 6.2787 -3.4337 -0.2175 H 1 UNK 0.0281 38 H16 4.7586 -2.7929 0.3584 H 1 UNK 0.0281 39 H17 -0.2151 -1.0451 0.2979 H 1 UNK 0.0645 40 H18 -1.6036 2.9029 -0.0959 H 1 UNK 0.0627 41 H19 -5.0913 -0.0725 -1.2244 H 1 UNK 0.0696 42 H20 -6.0179 0.9262 -0.1372 H 1 UNK 0.0696 43 H21 -3.8733 2.1451 0.3082 H 1 UNK 0.0655 44 H22 -7.1427 -1.0646 0.7368 H 1 UNK 0.0295 45 H23 -6.1952 -2.0605 -0.3698 H 1 UNK 0.0295 46 H24 -8.1834 0.0319 -1.1722 H 1 UNK 0.0231 47 H25 -8.4318 -1.6962 -1.2424 H 1 UNK 0.0231 48 H26 -7.2288 -0.9443 -2.2625 H 1 UNK 0.0231 @BOND 1 1 9 1 2 1 13 1 3 2 14 1 4 2 18 1 5 3 13 2 6 4 6 1 7 4 7 1 8 4 8 1 9 5 15 1 10 6 9 1 11 7 10 1 12 8 11 1 13 12 13 1 14 12 16 ar 15 12 17 ar 16 14 15 ar 17 14 19 ar 18 15 16 ar 19 17 19 ar 20 18 20 1 21 20 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 11 38 1 39 16 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 @MOLECULE FDBD00670 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.8085 -0.5802 -0.0632 Cl 1 UNK -0.0815 2 S 3.7693 1.8229 0.6627 S.O2 1 UNK 0.0574 3 O -0.4949 -2.2165 -1.3957 O.2 1 UNK -0.2687 4 O1 2.6958 2.4401 1.4249 O.2 1 UNK -0.1532 5 O2 5.0836 1.6535 1.2612 O.2 1 UNK -0.1532 6 N -2.2513 -0.7668 0.1711 N.pl3 1 UNK -0.2474 7 N1 -0.8943 -0.6089 0.2300 N.am 1 UNK -0.2297 8 N2 3.9406 2.6466 -0.8230 N.3 1 UNK -0.2035 9 C -2.9572 -1.4353 1.2699 C.3 1 UNK 0.0437 10 C1 -4.4318 -0.9560 1.1909 C.3 1 UNK -0.0058 11 C2 -4.2971 0.2985 0.3881 C.ar 1 UNK -0.0230 12 C3 -3.0203 0.3568 -0.1833 C.ar 1 UNK 0.0511 13 C4 -2.8415 -2.9474 1.1455 C.3 1 UNK -0.0445 14 C5 -5.2416 1.2854 0.1651 C.ar 1 UNK -0.0567 15 C6 -2.6657 1.4262 -0.9923 C.ar 1 UNK -0.0389 16 C7 -4.8858 2.3642 -0.6450 C.ar 1 UNK -0.0614 17 C8 -3.6073 2.4344 -1.2191 C.ar 1 UNK -0.0599 18 C9 -0.0840 -1.3803 -0.5947 C.2 1 UNK 0.2603 19 C10 1.3807 -1.1677 -0.4580 C.ar 1 UNK 0.0401 20 C11 1.8382 0.0581 -0.0219 C.ar 1 UNK -0.0218 21 C12 3.2128 0.2567 0.1063 C.ar 1 UNK 0.1239 22 C13 2.2350 -2.2040 -0.7719 C.ar 1 UNK -0.0481 23 C14 4.0986 -0.7750 -0.2044 C.ar 1 UNK 0.0673 24 C15 3.6097 -2.0054 -0.6435 C.ar 1 UNK -0.0408 25 H -0.4957 0.0440 0.8497 H 1 UNK 0.1733 26 H1 4.2672 3.5971 -0.6491 H 1 UNK 0.1442 27 H2 3.0395 2.6786 -1.2999 H 1 UNK 0.1442 28 H3 -2.5337 -1.1879 2.2209 H 1 UNK 0.0518 29 H4 -4.8302 -0.7562 2.1637 H 1 UNK 0.0332 30 H5 -5.1012 -1.6748 0.7665 H 1 UNK 0.0332 31 H6 -3.2511 -3.2605 0.2079 H 1 UNK 0.0248 32 H7 -3.3808 -3.4132 1.9437 H 1 UNK 0.0248 33 H8 -1.8113 -3.2318 1.1975 H 1 UNK 0.0248 34 H9 -6.1820 1.2250 0.5859 H 1 UNK 0.0621 35 H10 -1.7268 1.4766 -1.4177 H 1 UNK 0.0637 36 H11 -5.5688 3.1170 -0.8235 H 1 UNK 0.0618 37 H12 -3.3593 3.2393 -1.8154 H 1 UNK 0.0618 38 H13 1.1749 0.8153 0.2056 H 1 UNK 0.0645 39 H14 1.8636 -3.1106 -1.0961 H 1 UNK 0.0625 40 H15 4.2650 -2.7688 -0.8734 H 1 UNK 0.0633 @BOND 1 1 23 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 21 1 6 3 18 2 7 6 7 1 8 6 9 1 9 6 12 1 10 7 18 am 11 9 10 1 12 9 13 1 13 10 11 1 14 11 12 ar 15 11 14 ar 16 12 15 ar 17 14 16 ar 18 15 17 ar 19 16 17 ar 20 18 19 1 21 19 20 ar 22 19 22 ar 23 20 21 ar 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 20 38 1 41 22 39 1 42 24 40 1 @MOLECULE FDBD00671 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4677 -2.0386 -1.4039 O.2 1 UNK -0.2748 2 O1 -3.0917 -2.7753 1.0543 O.3 1 UNK -0.3939 3 N 0.4334 -1.6076 -0.1592 N.am 1 UNK -0.2969 4 N1 4.1318 1.7811 -0.2379 N.ar 1 UNK -0.2632 5 C -1.8106 -0.7579 0.6030 C.3 1 UNK 0.0838 6 C1 -0.9402 -1.5203 -0.4134 C.2 1 UNK 0.2255 7 C2 1.1317 -1.0253 0.9840 C.3 1 UNK 0.0398 8 C3 -1.9636 0.7059 0.2235 C.ar 1 UNK -0.0334 9 C4 1.2744 -2.3936 -1.0550 C.3 1 UNK 0.0122 10 C5 -3.2073 -1.3926 0.7337 C.3 1 UNK 0.0593 11 C6 2.1855 -0.0394 0.5549 C.ar 1 UNK -0.0273 12 C7 -2.1313 1.6424 1.2244 C.ar 1 UNK -0.0578 13 C8 -1.9299 1.0583 -1.1113 C.ar 1 UNK -0.0578 14 C9 1.3744 -3.8349 -0.5997 C.3 1 UNK -0.0493 15 C10 1.8909 0.8931 -0.4232 C.ar 1 UNK -0.0389 16 C11 3.4366 -0.0773 1.1434 C.ar 1 UNK -0.0389 17 C12 -2.2715 2.9859 0.8764 C.ar 1 UNK -0.0615 18 C13 -2.0700 2.4018 -1.4592 C.ar 1 UNK -0.0615 19 C14 -2.2408 3.3655 -0.4652 C.ar 1 UNK -0.0617 20 C15 2.8947 1.7779 -0.7831 C.ar 1 UNK 0.0279 21 C16 4.3712 0.8509 0.7135 C.ar 1 UNK 0.0279 22 H -3.9769 -3.1638 1.1340 H 1 UNK 0.2094 23 H1 -1.3055 -0.8216 1.5441 H 1 UNK 0.0466 24 H2 1.5988 -1.8106 1.5408 H 1 UNK 0.0514 25 H3 0.4131 -0.5039 1.5813 H 1 UNK 0.0514 26 H4 2.2552 -1.9664 -1.0752 H 1 UNK 0.0462 27 H5 0.8326 -2.3790 -2.0294 H 1 UNK 0.0462 28 H6 -3.7507 -0.8943 1.5092 H 1 UNK 0.0568 29 H7 -3.7246 -1.2924 -0.1976 H 1 UNK 0.0568 30 H8 -2.1526 1.3527 2.2147 H 1 UNK 0.0621 31 H9 -1.8030 0.3388 -1.8401 H 1 UNK 0.0621 32 H10 1.8146 -3.8713 0.3749 H 1 UNK 0.0245 33 H11 1.9832 -4.3846 -1.2868 H 1 UNK 0.0245 34 H12 0.3961 -4.2669 -0.5656 H 1 UNK 0.0245 35 H13 0.9601 0.9285 -0.8675 H 1 UNK 0.0636 36 H14 3.6650 -0.7696 1.8739 H 1 UNK 0.0636 37 H15 -2.3979 3.6989 1.6117 H 1 UNK 0.0618 38 H16 -2.0473 2.6828 -2.4519 H 1 UNK 0.0618 39 H17 -2.3445 4.3595 -0.7226 H 1 UNK 0.0618 40 H18 2.6850 2.4775 -1.5122 H 1 UNK 0.0829 41 H19 5.3079 0.8309 1.1463 H 1 UNK 0.0829 @BOND 1 1 6 2 2 2 10 1 3 3 6 am 4 3 7 1 5 3 9 1 6 4 20 ar 7 4 21 ar 8 5 6 1 9 5 8 1 10 5 10 1 11 7 11 1 12 8 12 ar 13 8 13 ar 14 9 14 1 15 11 15 ar 16 11 16 ar 17 12 17 ar 18 13 18 ar 19 15 20 ar 20 16 21 ar 21 17 19 ar 22 18 19 ar 23 2 22 1 24 5 23 1 25 7 24 1 26 7 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 21 41 1 @MOLECULE FDBD00672 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.7198 -0.3918 -2.1529 O.3 1 UNK -0.3835 2 N 2.0411 -1.1508 -0.9601 N.4 1 UNK 0.2353 3 C 4.9892 0.7673 -0.1613 C.3 1 UNK -0.0010 4 C1 4.8527 0.7979 1.3785 C.3 1 UNK -0.0166 5 C2 2.8840 1.7014 0.5994 C.3 1 UNK -0.0220 6 C3 3.6247 1.2727 -0.6888 C.3 1 UNK -0.0404 7 C4 4.0657 2.1137 1.4964 C.3 1 UNK -0.0401 8 C5 5.4560 -0.5818 -0.7583 C.3 1 UNK 0.0991 9 C6 3.7183 -0.1151 1.7523 C.2 1 UNK -0.0842 10 C7 2.5769 0.4128 1.3073 C.2 1 UNK -0.0845 11 C8 4.4084 -1.7070 -0.5962 C.3 1 UNK 0.0208 12 C9 6.7542 -0.9925 -0.0604 C.ar 1 UNK -0.0157 13 C10 3.2726 -1.5864 -1.6315 C.3 1 UNK -0.0289 14 C11 7.9892 -0.6106 -0.5925 C.ar 1 UNK -0.0558 15 C12 6.7153 -1.7508 1.1137 C.ar 1 UNK -0.0558 16 C13 1.1312 -0.5139 -1.9246 C.3 1 UNK -0.0319 17 C14 1.3863 -2.2837 -0.2866 C.3 1 UNK -0.0319 18 C15 -0.0696 0.0850 -1.1660 C.3 1 UNK -0.0123 19 C16 0.1906 -1.7647 0.5366 C.3 1 UNK -0.0123 20 C17 -0.7978 -1.0342 -0.3947 C.3 1 UNK -0.0434 21 C18 9.1762 -0.9776 0.0465 C.ar 1 UNK -0.0614 22 C19 7.9004 -2.1182 1.7558 C.ar 1 UNK -0.0614 23 C20 9.1322 -1.7307 1.2224 C.ar 1 UNK -0.0617 24 H 4.9017 -0.1310 -2.6041 H 1 UNK 0.2106 25 H1 2.2856 -0.4625 -0.2482 H 1 UNK 0.2033 26 H2 5.7910 1.3979 -0.4844 H 1 UNK 0.0338 27 H3 5.7697 0.6200 1.9005 H 1 UNK 0.0347 28 H4 2.0724 2.3771 0.4273 H 1 UNK 0.0343 29 H5 3.0955 0.4917 -1.1937 H 1 UNK 0.0275 30 H6 3.7181 2.0647 -1.4022 H 1 UNK 0.0275 31 H7 4.6052 2.9506 1.1048 H 1 UNK 0.0277 32 H8 3.8258 2.4430 2.4858 H 1 UNK 0.0277 33 H9 3.8079 -1.0043 2.2684 H 1 UNK 0.0572 34 H10 1.6375 0.0032 1.4293 H 1 UNK 0.0572 35 H11 3.9886 -1.6503 0.3864 H 1 UNK 0.0348 36 H12 4.9009 -2.6442 -0.7510 H 1 UNK 0.0348 37 H13 3.5448 -0.8692 -2.3774 H 1 UNK 0.0815 38 H14 3.1092 -2.5376 -2.0935 H 1 UNK 0.0815 39 H15 8.0243 -0.0549 -1.4614 H 1 UNK 0.0621 40 H16 5.8066 -2.0405 1.5079 H 1 UNK 0.0621 41 H17 0.7841 -1.2440 -2.6256 H 1 UNK 0.0814 42 H18 1.6484 0.2614 -2.4502 H 1 UNK 0.0814 43 H19 2.0859 -2.7657 0.3639 H 1 UNK 0.0814 44 H20 1.0411 -2.9846 -1.0177 H 1 UNK 0.0814 45 H21 -0.7444 0.5350 -1.8639 H 1 UNK 0.0317 46 H22 0.2767 0.8269 -0.4771 H 1 UNK 0.0317 47 H23 0.5415 -1.0866 1.2863 H 1 UNK 0.0317 48 H24 -0.3045 -2.5897 1.0047 H 1 UNK 0.0317 49 H25 -1.2105 -1.7336 -1.0914 H 1 UNK 0.0269 50 H26 -1.5801 -0.6024 0.1939 H 1 UNK 0.0269 51 H27 10.0853 -0.6924 -0.3500 H 1 UNK 0.0618 52 H28 7.8660 -2.6755 2.6237 H 1 UNK 0.0618 53 H29 10.0084 -2.0004 1.6964 H 1 UNK 0.0618 @BOND 1 8 1 1 2 13 2 1 3 2 16 1 4 2 17 1 5 3 4 1 6 3 6 1 7 8 3 1 8 4 7 1 9 4 9 1 10 6 5 1 11 5 7 1 12 5 10 1 13 11 8 1 14 8 12 1 15 9 10 2 16 11 13 1 17 12 14 ar 18 12 15 ar 19 14 21 ar 20 15 22 ar 21 16 18 1 22 17 19 1 23 18 20 1 24 19 20 1 25 21 23 ar 26 22 23 ar 27 1 24 1 28 2 25 1 29 3 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 7 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 23 53 1 @MOLECULE FDBD00673 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3923 -0.5531 -1.0023 O.3 1 UNK -0.3078 2 O1 1.8880 2.3434 1.0678 O.3 1 UNK -0.3802 3 O2 3.8653 1.0931 -0.3151 O.3 1 UNK -0.3862 4 O3 1.8679 -3.2215 -0.2838 O.3 1 UNK -0.3924 5 O4 -3.4406 -1.8540 0.5635 O.2 1 UNK -0.2669 6 N -0.4685 0.7913 -0.4022 N.ar 1 UNK -0.0643 7 N1 -1.1659 -0.3029 -0.0614 N.ar 1 UNK -0.1361 8 N2 -2.5350 1.5008 -0.3852 N.ar 1 UNK -0.1642 9 N3 -4.8037 -0.0596 0.2197 N.am 1 UNK -0.3227 10 C 3.0429 0.2641 0.5061 C.3 1 UNK 0.1184 11 C1 1.7292 0.9690 0.7805 C.3 1 UNK 0.1750 12 C2 2.5982 -0.9473 -0.3074 C.3 1 UNK 0.1170 13 C3 0.9865 0.7451 -0.5279 C.3 1 UNK 0.3192 14 C4 2.2793 -2.1586 0.5578 C.3 1 UNK 0.0732 15 C5 -1.2891 1.8588 -0.5931 C.ar 1 UNK 0.2955 16 C6 -2.4105 0.1792 -0.0652 C.ar 1 UNK 0.2518 17 C7 -3.5364 -0.6477 0.2482 C.2 1 UNK 0.2821 18 H 2.3643 2.4454 1.9066 H 1 UNK 0.2103 19 H1 4.1538 1.8672 0.1932 H 1 UNK 0.2100 20 H2 1.6615 -4.0003 0.2564 H 1 UNK 0.2095 21 H3 -0.8468 -1.2128 0.1372 H 1 UNK 0.2387 22 H4 -5.6009 -0.5977 0.4297 H 1 UNK 0.1454 23 H5 -4.8993 0.8928 -0.0104 H 1 UNK 0.1454 24 H6 3.5972 0.0245 1.3894 H 1 UNK 0.0649 25 H7 1.2223 0.5966 1.6461 H 1 UNK 0.0716 26 H8 3.3928 -1.2338 -0.9642 H 1 UNK 0.0648 27 H9 1.2340 1.5367 -1.2039 H 1 UNK 0.1468 28 H10 3.1512 -2.4496 1.1055 H 1 UNK 0.0584 29 H11 1.4991 -1.9178 1.2493 H 1 UNK 0.0584 30 H12 -0.9796 2.8062 -0.8607 H 1 UNK 0.1644 @BOND 1 1 12 1 2 1 13 1 3 2 11 1 4 3 10 1 5 4 14 1 6 5 17 2 7 6 7 ar 8 6 13 1 9 6 15 ar 10 7 16 ar 11 8 15 ar 12 8 16 ar 13 9 17 am 14 10 11 1 15 10 12 1 16 11 13 1 17 12 14 1 18 16 17 1 19 2 18 1 20 3 19 1 21 4 20 1 22 7 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 @MOLECULE FDBD00674 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4591 -3.0951 0.1715 O.2 1 UNK -0.2729 2 O1 2.0818 0.8807 2.1247 O.2 1 UNK -0.2729 3 N -0.3558 -0.8608 0.2923 N.am 1 UNK -0.1804 4 N1 0.1860 0.3512 0.7852 N.am 1 UNK -0.1804 5 C 1.6509 -1.3669 1.3601 C.3 1 UNK 0.1156 6 C1 3.0072 -1.5889 0.7154 C.3 1 UNK -0.0333 7 C2 0.5410 -1.9201 0.4974 C.2 1 UNK 0.2486 8 C3 1.3514 0.1041 1.5270 C.2 1 UNK 0.2486 9 C4 3.1113 -0.8724 -0.6307 C.3 1 UNK -0.0522 10 C5 4.4899 -1.0704 -1.2606 C.3 1 UNK -0.0559 11 C6 -1.7422 -1.0710 0.0232 C.ar 1 UNK 0.0566 12 C7 -0.1218 1.6419 0.2572 C.ar 1 UNK 0.0566 13 C8 4.6091 -0.3314 -2.5839 C.3 1 UNK -0.0653 14 C9 -2.1592 -2.2241 -0.6455 C.ar 1 UNK -0.0386 15 C10 0.3172 2.7923 0.9169 C.ar 1 UNK -0.0386 16 C11 -2.6863 -0.1248 0.4281 C.ar 1 UNK -0.0386 17 C12 -0.8627 1.7594 -0.9212 C.ar 1 UNK -0.0386 18 C13 -3.5135 -2.4299 -0.9083 C.ar 1 UNK -0.0599 19 C14 0.0170 4.0530 0.4011 C.ar 1 UNK -0.0599 20 C15 -4.0406 -0.3308 0.1654 C.ar 1 UNK -0.0599 21 C16 -1.1628 3.0203 -1.4368 C.ar 1 UNK -0.0599 22 C17 -4.4542 -1.4833 -0.5028 C.ar 1 UNK -0.0616 23 C18 -0.7229 4.1670 -0.7756 C.ar 1 UNK -0.0616 24 H 1.6932 -1.8611 2.3082 H 1 UNK 0.0491 25 H1 3.1523 -2.6380 0.5630 H 1 UNK 0.0277 26 H2 3.7576 -1.1913 1.3664 H 1 UNK 0.0277 27 H3 2.9429 0.1738 -0.4825 H 1 UNK 0.0266 28 H4 2.3765 -1.2847 -1.2902 H 1 UNK 0.0266 29 H5 4.6479 -2.1150 -1.4302 H 1 UNK 0.0263 30 H6 5.2252 -0.6780 -0.5895 H 1 UNK 0.0263 31 H7 3.8808 -0.7097 -3.2705 H 1 UNK 0.0230 32 H8 5.5893 -0.4778 -2.9871 H 1 UNK 0.0230 33 H9 4.4410 0.7134 -2.4254 H 1 UNK 0.0230 34 H10 -1.4640 -2.9252 -0.9457 H 1 UNK 0.0637 35 H11 0.8648 2.7093 1.7877 H 1 UNK 0.0637 36 H12 -2.3814 0.7282 0.9225 H 1 UNK 0.0637 37 H13 -1.1887 0.9117 -1.4113 H 1 UNK 0.0637 38 H14 -3.8195 -3.2825 -1.4027 H 1 UNK 0.0618 39 H15 0.3424 4.9015 0.8902 H 1 UNK 0.0618 40 H16 -4.7367 0.3695 0.4654 H 1 UNK 0.0618 41 H17 -1.7103 3.1048 -2.3075 H 1 UNK 0.0618 42 H18 -5.4562 -1.6356 -0.6971 H 1 UNK 0.0618 43 H19 -0.9449 5.0998 -1.1571 H 1 UNK 0.0618 @BOND 1 1 7 2 2 2 8 2 3 3 4 1 4 3 7 am 5 3 11 1 6 4 8 am 7 4 12 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 9 1 12 9 10 1 13 10 13 1 14 11 14 ar 15 11 16 ar 16 12 15 ar 17 12 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 22 ar 25 21 23 ar 26 5 24 1 27 6 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 @MOLECULE FDBD00675 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7000 -2.9403 -0.0314 O.2 1 UNK -0.2753 2 N 1.2909 -0.1114 -0.4784 N.4 1 UNK 0.2356 3 N1 -2.8764 -0.7175 -0.0363 N.am 1 UNK -0.2680 4 C -1.4766 -1.0199 -0.2022 C.3 1 UNK 0.0407 5 C1 -0.9404 -0.4203 -1.5019 C.3 1 UNK 0.0067 6 C2 -0.6597 -0.5161 0.9880 C.3 1 UNK 0.0067 7 C3 0.5661 -0.6478 -1.6387 C.3 1 UNK -0.0302 8 C4 0.8373 -0.7417 0.7691 C.3 1 UNK -0.0302 9 C5 2.7326 -0.2919 -0.6480 C.3 1 UNK -0.0278 10 C6 3.5059 0.3786 0.4882 C.3 1 UNK 0.0127 11 C7 -3.2795 0.6836 0.0623 C.ar 1 UNK 0.0366 12 C8 -3.8870 -1.7228 0.0362 C.2 1 UNK 0.2198 13 C9 4.9952 0.2192 0.3135 C.ar 1 UNK -0.0423 14 C10 -5.3128 -1.1944 0.1652 C.3 1 UNK 0.0217 15 C11 -3.3214 1.2427 1.3046 C.ar 1 UNK -0.0403 16 C12 -3.5847 1.3353 -1.0951 C.ar 1 UNK -0.0403 17 C13 -6.3477 -2.3057 0.2534 C.3 1 UNK -0.0570 18 C14 5.6318 -0.8815 0.8667 C.ar 1 UNK -0.0584 19 C15 5.7039 1.1761 -0.3973 C.ar 1 UNK -0.0584 20 C16 -3.7053 2.5805 1.3984 C.ar 1 UNK -0.0600 21 C17 -3.9684 2.6732 -1.0014 C.ar 1 UNK -0.0600 22 C18 -4.0287 3.2957 0.2454 C.ar 1 UNK -0.0616 23 C19 7.0096 -1.0288 0.7055 C.ar 1 UNK -0.0615 24 C20 7.0814 1.0288 -0.5586 C.ar 1 UNK -0.0615 25 C21 7.7343 -0.0737 -0.0071 C.ar 1 UNK -0.0617 26 H 1.0911 0.8869 -0.4168 H 1 UNK 0.2033 27 H1 -1.3785 -2.0842 -0.2515 H 1 UNK 0.0508 28 H2 -1.1360 0.6317 -1.5072 H 1 UNK 0.0335 29 H3 -1.4305 -0.9005 -2.3229 H 1 UNK 0.0335 30 H4 -0.9663 -1.0410 1.8685 H 1 UNK 0.0335 31 H5 -0.8311 0.5346 1.0951 H 1 UNK 0.0335 32 H6 0.7553 -1.6983 -1.7135 H 1 UNK 0.0815 33 H7 0.9076 -0.1401 -2.5165 H 1 UNK 0.0815 34 H8 1.3780 -0.3198 1.5904 H 1 UNK 0.0815 35 H9 1.0159 -1.7946 0.7022 H 1 UNK 0.0815 36 H10 3.0325 0.1418 -1.5791 H 1 UNK 0.0818 37 H11 2.9489 -1.3397 -0.6358 H 1 UNK 0.0818 38 H12 3.2152 -0.0668 1.4166 H 1 UNK 0.0365 39 H13 3.2770 1.4238 0.4786 H 1 UNK 0.0365 40 H14 -5.5321 -0.5901 -0.6902 H 1 UNK 0.0356 41 H15 -5.3667 -0.6313 1.0734 H 1 UNK 0.0356 42 H16 -3.0779 0.6961 2.1454 H 1 UNK 0.0636 43 H17 -3.5338 0.8563 -2.0078 H 1 UNK 0.0636 44 H18 -6.3204 -2.8904 -0.6423 H 1 UNK 0.0234 45 H19 -7.3214 -1.8778 0.3706 H 1 UNK 0.0234 46 H20 -6.1292 -2.9306 1.0940 H 1 UNK 0.0234 47 H21 5.0911 -1.5855 1.3930 H 1 UNK 0.0620 48 H22 5.2163 1.9900 -0.8033 H 1 UNK 0.0620 49 H23 -3.7500 3.0410 2.3209 H 1 UNK 0.0618 50 H24 -4.2076 3.2024 -1.8545 H 1 UNK 0.0618 51 H25 -4.3126 4.2855 0.3148 H 1 UNK 0.0618 52 H26 7.4926 -1.8444 1.1135 H 1 UNK 0.0618 53 H27 7.6177 1.7354 -1.0860 H 1 UNK 0.0618 54 H28 8.7536 -0.1826 -0.1264 H 1 UNK 0.0618 @BOND 1 1 12 2 2 2 7 1 3 2 8 1 4 2 9 1 5 3 4 1 6 3 11 1 7 3 12 am 8 4 5 1 9 4 6 1 10 5 7 1 11 6 8 1 12 9 10 1 13 10 13 1 14 11 15 ar 15 11 16 ar 16 12 14 1 17 13 18 ar 18 13 19 ar 19 14 17 1 20 15 20 ar 21 16 21 ar 22 18 23 ar 23 19 24 ar 24 20 22 ar 25 21 22 ar 26 23 25 ar 27 24 25 ar 28 2 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 @MOLECULE FDBD00676 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.6646 -1.7255 0.2514 S.O2 1 UNK 0.0753 2 S1 -4.2227 -1.3172 0.3173 S.2 1 UNK -0.0574 3 O 1.2486 -1.7611 1.6405 O.2 1 UNK -0.1498 4 O1 1.9997 -2.9424 -0.4623 O.2 1 UNK -0.1498 5 O2 1.3504 2.5564 0.6493 O.2 1 UNK -0.2852 6 O3 -1.2364 2.2242 -0.4463 O.3 1 UNK -0.8163 7 N 0.5322 -0.8103 -0.6777 N.pl3 1 UNK -0.2021 8 N1 -1.9500 0.0217 -0.0150 N.pl3 1 UNK -0.3105 9 N2 -4.0843 1.2205 -0.1554 N.ar 1 UNK -0.2328 10 C 3.0559 -0.6545 0.1840 C.ar 1 UNK 0.1195 11 C1 2.8098 0.7233 0.1537 C.ar 1 UNK 0.0502 12 C2 0.3517 0.5364 -0.1953 C.2 1 UNK 0.0990 13 C3 1.4255 1.2536 0.1932 C.2 1 UNK 0.2105 14 C4 4.3418 -1.1909 0.1427 C.ar 1 UNK -0.0344 15 C5 0.6282 -0.9339 -2.1615 C.3 1 UNK 0.0237 16 C6 3.9233 1.5737 0.0965 C.ar 1 UNK -0.0490 17 C7 -1.0269 1.0327 -0.2353 C.2 1 UNK -0.0523 18 C8 5.4293 -0.3255 0.0819 C.ar 1 UNK -0.0599 19 C9 5.2217 1.0530 0.0598 C.ar 1 UNK -0.0610 20 C10 -3.3612 0.1362 0.0167 C.ar 1 UNK 0.1614 21 C11 -5.6921 -0.4389 0.2132 C.ar 1 UNK 0.0080 22 C12 -5.4203 0.8888 -0.0427 C.ar 1 UNK 0.0397 23 C13 -6.9887 -1.1205 0.3915 C.3 1 UNK -0.0319 24 H -1.5822 -0.8788 0.1368 H 1 UNK 0.1525 25 H1 4.4847 -2.2129 0.1570 H 1 UNK 0.0637 26 H2 0.7603 -1.9623 -2.4259 H 1 UNK 0.0446 27 H3 1.4633 -0.3650 -2.5135 H 1 UNK 0.0446 28 H4 -0.2701 -0.5631 -2.6092 H 1 UNK 0.0446 29 H5 3.7836 2.5961 0.0813 H 1 UNK 0.0625 30 H6 6.3891 -0.7036 0.0532 H 1 UNK 0.0618 31 H7 6.0301 1.6930 0.0161 H 1 UNK 0.0618 32 H8 -6.1694 1.5915 -0.1438 H 1 UNK 0.0838 33 H9 -6.8221 -2.1611 0.5767 H 1 UNK 0.0283 34 H10 -7.5769 -1.0056 -0.4949 H 1 UNK 0.0283 35 H11 -7.5073 -0.6890 1.2220 H 1 UNK 0.0283 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 10 1 5 2 20 ar 6 2 21 ar 7 5 13 2 8 6 17 0 9 7 12 1 10 7 15 1 11 8 17 1 12 8 20 1 13 9 20 ar 14 9 22 ar 15 10 11 ar 16 10 14 ar 17 11 13 1 18 11 16 ar 19 12 13 0 20 12 17 2 21 14 18 ar 22 16 19 ar 23 18 19 ar 24 21 22 ar 25 21 23 1 26 8 24 1 27 14 25 1 28 15 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 18 30 1 33 19 31 1 34 22 32 1 35 23 33 1 36 23 34 1 37 23 35 1 @MOLECULE FDBD00677 43 41 0 0 0 SMALL USER_CHARGES @ATOM 1 Na -2.7066 1.6826 -0.5889 Na 1 UNK 0.0000 2 C -1.7508 -0.9864 0.0673 C.3 1 UNK 0.0000 3 C1 -0.5185 -0.0654 0.0010 C.3 1 UNK 0.0000 4 C2 0.7625 -0.9158 0.0791 C.3 1 UNK 0.0000 5 C3 1.9934 0.0063 0.0083 C.3 1 UNK 0.0000 6 C4 3.2743 -0.8436 0.0916 C.3 1 UNK 0.0000 7 C5 4.5051 0.0781 0.0170 C.3 1 UNK 0.0000 8 C6 5.7860 -0.7716 0.1025 C.3 1 UNK 0.0000 9 C7 7.0169 0.1496 0.0217 C.3 1 UNK 0.0000 10 C8 8.2978 -0.7002 0.1067 C.3 1 UNK 0.0000 11 C9 9.5285 0.2205 0.0183 C.3 1 UNK 0.0000 12 C10 10.8094 -0.6294 0.1014 C.3 1 UNK 0.0000 13 C11 12.0393 0.2913 0.0058 C.3 1 UNK 0.0000 14 O 13.2295 -0.4980 0.0804 O.3 1 UNK 0.0000 15 S 14.5555 0.4663 -0.0228 S.3 1 UNK 0.0000 16 O1 14.5480 1.1866 -1.2954 O.3 1 UNK -0.3300 17 O2 15.7481 -0.3547 0.0528 O.2 1 UNK -0.3300 18 O3 14.5608 1.4163 1.0731 O.2 1 UNK -0.3300 19 H -2.6411 -0.3954 0.0130 H 1 UNK 0.0000 20 H1 -1.7399 -1.5311 0.9882 H 1 UNK 0.0000 21 H2 -1.7277 -1.6727 -0.7533 H 1 UNK 0.0000 22 H3 -0.5416 0.6209 0.8216 H 1 UNK 0.0000 23 H4 -0.5294 0.4793 -0.9199 H 1 UNK 0.0000 24 H5 0.7845 -1.6042 -0.7398 H 1 UNK 0.0000 25 H6 0.7753 -1.4590 1.0009 H 1 UNK 0.0000 26 H7 1.9695 0.6970 0.8252 H 1 UNK 0.0000 27 H8 1.9825 0.5468 -0.9151 H 1 UNK 0.0000 28 H9 3.2969 -1.5361 -0.7238 H 1 UNK 0.0000 29 H10 3.2865 -1.3821 1.0161 H 1 UNK 0.0000 30 H11 4.4817 0.7716 0.8315 H 1 UNK 0.0000 31 H12 4.4937 0.6155 -0.9082 H 1 UNK 0.0000 32 H13 5.8073 -1.4680 -0.7096 H 1 UNK 0.0000 33 H14 5.7995 -1.3057 1.0296 H 1 UNK 0.0000 34 H15 6.9958 0.8458 0.8340 H 1 UNK 0.0000 35 H16 7.0033 0.6840 -0.9052 H 1 UNK 0.0000 36 H17 8.3165 -1.3999 -0.7026 H 1 UNK 0.0000 37 H18 8.3140 -1.2306 1.0358 H 1 UNK 0.0000 38 H19 9.5105 0.9194 0.8283 H 1 UNK 0.0000 39 H20 9.5116 0.7519 -0.9103 H 1 UNK 0.0000 40 H21 10.8252 -1.3316 -0.7058 H 1 UNK 0.0000 41 H22 10.8289 -1.1574 1.0319 H 1 UNK 0.0000 42 H23 12.0244 0.9922 0.8141 H 1 UNK 0.0000 43 H24 12.0186 0.8205 -0.9240 H 1 UNK 0.0000 @BOND 1 2 3 1 2 3 4 1 3 4 5 1 4 5 6 1 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 10 11 1 10 11 12 1 11 12 13 1 12 13 14 1 13 14 15 1 14 15 16 1 15 15 17 2 16 15 18 2 17 2 19 1 18 2 20 1 19 2 21 1 20 3 22 1 21 3 23 1 22 4 24 1 23 4 25 1 24 5 26 1 25 5 27 1 26 6 28 1 27 6 29 1 28 7 30 1 29 7 31 1 30 8 32 1 31 8 33 1 32 9 34 1 33 9 35 1 34 10 36 1 35 10 37 1 36 11 38 1 37 11 39 1 38 12 40 1 39 12 41 1 40 13 42 1 41 13 43 1 @MOLECULE FDBD00678 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8128 0.5571 -2.0160 O.3 1 UNK -0.3819 2 O1 2.7324 -2.7018 -0.1020 O.3 1 UNK -0.5066 3 O2 3.9845 1.8129 0.8126 O.3 1 UNK -0.5066 4 N -2.9736 0.6119 -0.1143 N.4 1 UNK 0.2308 5 C -0.5812 0.8497 -0.6387 C.3 1 UNK 0.1199 6 C1 -1.6358 0.1605 0.2359 C.3 1 UNK -0.0026 7 C2 -3.9775 -0.0481 0.7190 C.3 1 UNK -0.0283 8 C3 0.8167 0.3906 -0.2863 C.ar 1 UNK -0.0072 9 C4 -3.9064 -1.5613 0.5345 C.3 1 UNK -0.0219 10 C5 -5.3623 0.4828 0.3623 C.3 1 UNK -0.0219 11 C6 1.7579 1.3279 0.1025 C.ar 1 UNK -0.0141 12 C7 1.1242 -0.9570 -0.3601 C.ar 1 UNK -0.0141 13 C8 2.4130 -1.3804 -0.0354 C.ar 1 UNK 0.1207 14 C9 3.0467 0.9047 0.4274 C.ar 1 UNK 0.1207 15 C10 3.3743 -0.4495 0.3585 C.ar 1 UNK 0.0213 16 H -1.7060 0.8446 -2.2619 H 1 UNK 0.2105 17 H1 2.0867 -3.3271 -0.3666 H 1 UNK 0.2921 18 H2 3.7645 2.7225 0.8589 H 1 UNK 0.2921 19 H3 -3.1551 0.3926 -1.0938 H 1 UNK 0.2017 20 H4 -3.0304 1.6186 0.0399 H 1 UNK 0.2017 21 H5 -0.6625 1.9017 -0.4608 H 1 UNK 0.0698 22 H6 -1.5738 -0.8979 0.0915 H 1 UNK 0.0843 23 H7 -1.4474 0.4088 1.2595 H 1 UNK 0.0843 24 H8 -3.7829 0.1659 1.7492 H 1 UNK 0.0845 25 H9 -4.0976 -1.8051 -0.4897 H 1 UNK 0.0284 26 H10 -4.6398 -2.0312 1.1559 H 1 UNK 0.0284 27 H11 -2.9319 -1.9085 0.8079 H 1 UNK 0.0284 28 H12 -5.5698 0.2750 -0.6666 H 1 UNK 0.0284 29 H13 -5.3920 1.5398 0.5258 H 1 UNK 0.0284 30 H14 -6.0965 0.0059 0.9775 H 1 UNK 0.0284 31 H15 1.5091 2.3283 0.1515 H 1 UNK 0.0658 32 H16 0.4082 -1.6405 -0.6520 H 1 UNK 0.0658 33 H17 4.3278 -0.7626 0.5989 H 1 UNK 0.0691 @BOND 1 1 5 1 2 2 13 1 3 3 14 1 4 4 6 1 5 4 7 1 6 5 6 1 7 5 8 1 8 7 9 1 9 7 10 1 10 8 11 ar 11 8 12 ar 12 11 14 ar 13 12 13 ar 14 13 15 ar 15 14 15 ar 16 1 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 9 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 15 33 1 @MOLECULE FDBD00679 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8632 -2.3202 0.3787 O.2 1 UNK -0.2960 2 O1 -5.1631 -1.3770 -0.4597 O.co2 1 UNK -0.5489 3 O2 -5.5417 0.7520 0.2845 O.co2 1 UNK -0.5489 4 N -1.4207 1.4259 -0.3425 N.4 1 UNK 0.2385 5 N1 5.9708 0.1747 -0.0725 N.4 1 UNK 0.2270 6 C -0.4920 0.3791 -0.1351 C.3 1 UNK -0.0109 7 C1 -0.9616 -0.9307 0.1175 C.3 1 UNK 0.0611 8 C2 -0.9186 2.7732 -0.6013 C.3 1 UNK -0.0345 9 C3 0.9016 0.5667 -0.1653 C.3 1 UNK -0.0059 10 C4 1.7843 -0.4977 0.0453 C.3 1 UNK -0.0327 11 C5 -2.7754 1.1507 -0.2939 C.3 1 UNK -0.0166 12 C6 -2.4238 -1.1975 0.1628 C.2 1 UNK 0.1553 13 C7 -3.3295 -0.0450 -0.0642 C.3 1 UNK 0.0970 14 C8 -0.0771 -1.9972 0.3285 C.3 1 UNK -0.0380 15 C9 1.2960 -1.7762 0.2916 C.3 1 UNK -0.0489 16 C10 3.2129 -0.2682 0.0051 C.3 1 UNK -0.0284 17 C11 -0.7460 3.5258 0.7041 C.3 1 UNK -0.0245 18 C12 -4.7892 -0.1464 -0.0497 C.2 1 UNK 0.0571 19 C13 4.0702 -1.2811 -0.4086 C.3 1 UNK -0.0093 20 C14 3.7315 0.9656 0.3802 C.3 1 UNK -0.0093 21 C15 5.4291 -1.0113 -0.4294 C.3 1 UNK -0.0334 22 C16 5.1055 1.1349 0.3242 C.3 1 UNK -0.0334 23 H -2.2045 2.0553 -0.5157 H 1 UNK 0.2037 24 H1 6.4870 0.5344 -0.8753 H 1 UNK 0.2013 25 H2 6.5474 -0.0254 0.7447 H 1 UNK 0.2013 26 H3 -0.5374 1.4275 -0.3442 H 1 UNK 0.0858 27 H4 -0.0909 -0.3175 0.0140 H 1 UNK 0.0433 28 H5 -1.6150 3.2970 -1.2222 H 1 UNK 0.0812 29 H6 0.0290 2.7048 -1.0936 H 1 UNK 0.0812 30 H7 1.1247 1.2974 0.5838 H 1 UNK 0.0323 31 H8 1.0794 0.8153 -1.1907 H 1 UNK 0.0323 32 H9 0.7481 -0.5224 0.3110 H 1 UNK 0.0305 33 H10 -3.1578 1.4583 -1.2447 H 1 UNK 0.0825 34 H11 -3.0280 1.6459 0.6203 H 1 UNK 0.0825 35 H12 -3.8554 -0.9614 0.1047 H 1 UNK 0.0491 36 H13 -0.2927 -2.7308 -0.4199 H 1 UNK 0.0274 37 H14 -0.2565 -2.2694 1.3476 H 1 UNK 0.0274 38 H15 1.6839 -2.0781 1.2420 H 1 UNK 0.0268 39 H16 1.6136 -2.3322 -0.5657 H 1 UNK 0.0268 40 H17 2.1533 -0.4166 -0.0001 H 1 UNK 0.0307 41 H18 -1.6904 3.5978 1.2018 H 1 UNK 0.0281 42 H19 -0.3731 4.5083 0.5027 H 1 UNK 0.0281 43 H20 -0.0527 3.0022 1.3287 H 1 UNK 0.0281 44 H21 3.7842 -1.5545 -1.4028 H 1 UNK 0.0320 45 H22 3.9595 -2.0458 0.3316 H 1 UNK 0.0320 46 H23 3.4292 1.1444 1.3909 H 1 UNK 0.0320 47 H24 3.3467 1.6507 -0.3461 H 1 UNK 0.0320 48 H25 5.8791 -1.7401 0.2119 H 1 UNK 0.0814 49 H26 5.6202 -1.0131 -1.4822 H 1 UNK 0.0814 50 H27 5.2690 1.9624 -0.3342 H 1 UNK 0.0814 51 H28 5.3439 1.2056 1.3649 H 1 UNK 0.0814 @BOND 1 1 12 2 2 2 18 ar 3 3 18 ar 4 4 6 1 5 4 8 1 6 4 11 1 7 5 21 1 8 5 22 1 9 6 7 1 10 6 9 1 11 7 12 1 12 7 14 1 13 8 17 1 14 9 10 1 15 10 15 1 16 10 16 1 17 11 13 1 18 12 13 1 19 13 18 1 20 14 15 1 21 16 19 1 22 16 20 1 23 19 21 1 24 20 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 17 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 @MOLECULE FDBD00680 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0014 1.9782 -0.0002 O.3 1 UNK -0.5062 2 C -2.5116 0.6448 0.0001 C.3 1 UNK -0.0181 3 C1 2.5118 0.6452 0.0001 C.3 1 UNK -0.0181 4 C2 -1.2079 -0.0834 -0.0005 C.ar 1 UNK -0.0031 5 C3 1.2080 -0.0829 0.0005 C.ar 1 UNK -0.0031 6 C4 -0.0001 0.6142 0.0001 C.ar 1 UNK 0.1237 7 C5 -1.2077 -1.4783 -0.0004 C.ar 1 UNK -0.0548 8 C6 1.2083 -1.4778 0.0003 C.ar 1 UNK -0.0548 9 C7 -3.3461 0.3535 1.2608 C.3 1 UNK -0.0585 10 C8 -3.3471 0.3539 -1.2601 C.3 1 UNK -0.0585 11 C9 3.3463 0.3540 -1.2607 C.3 1 UNK -0.0585 12 C10 3.3472 0.3540 1.2602 C.3 1 UNK -0.0585 13 C11 0.0004 -2.1755 -0.0002 C.ar 1 UNK -0.0610 14 H -0.8133 2.4459 -0.0005 H 1 UNK 0.2922 15 H1 -2.2576 1.6842 0.0002 H 1 UNK 0.0345 16 H2 2.2579 1.6846 0.0003 H 1 UNK 0.0345 17 H3 -2.1014 -1.9944 -0.0005 H 1 UNK 0.0622 18 H4 2.1021 -1.9936 0.0005 H 1 UNK 0.0622 19 H5 -3.6117 -0.6828 1.2811 H 1 UNK 0.0235 20 H6 -4.2348 0.9492 1.2458 H 1 UNK 0.0235 21 H7 -2.7717 0.5916 2.1316 H 1 UNK 0.0235 22 H8 -3.6127 -0.6824 -1.2806 H 1 UNK 0.0235 23 H9 -2.7734 0.5923 -2.1313 H 1 UNK 0.0235 24 H10 -4.2358 0.9496 -1.2442 H 1 UNK 0.0235 25 H11 3.6117 -0.6823 -1.2812 H 1 UNK 0.0235 26 H12 4.2351 0.9496 -1.2456 H 1 UNK 0.0235 27 H13 2.7720 0.5924 -2.1315 H 1 UNK 0.0235 28 H14 3.6127 -0.6823 1.2805 H 1 UNK 0.0235 29 H15 2.7735 0.5923 2.1314 H 1 UNK 0.0235 30 H16 4.2359 0.9497 1.2444 H 1 UNK 0.0235 31 H17 0.0006 -3.2075 -0.0004 H 1 UNK 0.0618 @BOND 1 1 6 1 2 2 4 1 3 2 9 1 4 2 10 1 5 3 5 1 6 3 11 1 7 3 12 1 8 4 6 ar 9 4 7 ar 10 5 6 ar 11 5 8 ar 12 7 13 ar 13 8 13 ar 14 1 14 1 15 2 15 1 16 3 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 31 1 @MOLECULE FDBD00681 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.0413 0.1096 -0.0849 S.O2 1 UNK 0.0815 2 S1 -0.3004 1.2561 -0.0551 S.2 1 UNK -0.0105 3 O -3.2804 1.4106 -0.7138 O.2 1 UNK -0.1512 4 O1 -3.5976 -1.1019 -0.6884 O.2 1 UNK -0.1512 5 O2 3.6277 -1.2076 0.0479 O.2 1 UNK -0.2757 6 N 2.2730 0.7117 -0.0033 N.am 1 UNK -0.2635 7 N1 -0.6907 -1.2763 -0.0231 N.ar 1 UNK -0.1190 8 N2 -3.6357 0.2114 1.5313 N.3 1 UNK -0.2015 9 N3 0.6830 -1.1093 -0.0015 N.ar 1 UNK -0.1239 10 C -1.3219 -0.1220 -0.0519 C.ar 1 UNK 0.2556 11 C1 1.0438 0.1727 -0.0151 C.ar 1 UNK 0.1893 12 C2 3.5294 0.0106 0.0277 C.2 1 UNK 0.2156 13 C3 4.7111 0.9345 0.0303 C.3 1 UNK 0.0125 14 H 2.3203 1.6950 -0.0174 H 1 UNK 0.1568 15 H1 -4.6464 0.3476 1.5139 H 1 UNK 0.1443 16 H2 -3.1947 0.9987 2.0068 H 1 UNK 0.1443 17 H3 5.6132 0.3596 0.0538 H 1 UNK 0.0323 18 H4 4.6681 1.5661 0.8929 H 1 UNK 0.0323 19 H5 4.6949 1.5368 -0.8539 H 1 UNK 0.0323 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 10 1 5 2 10 ar 6 2 11 ar 7 5 12 2 8 6 11 1 9 6 12 am 10 7 9 ar 11 7 10 ar 12 9 11 ar 13 12 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 13 17 1 18 13 18 1 19 13 19 1 @MOLECULE FDBD00682 63 68 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7505 3.2326 2.1493 O.2 1 UNK -0.2736 2 O1 -2.0223 1.4582 -2.6928 O.2 1 UNK -0.2738 3 O2 -3.1891 -1.9061 1.9257 O.3 1 UNK -0.3483 4 O3 -3.4332 -3.9194 0.6238 O.3 1 UNK -0.3483 5 N -0.5469 1.3952 -0.8731 N.am 1 UNK -0.2799 6 N1 2.3085 -0.9817 -1.2692 N.4 1 UNK 0.2331 7 N2 -2.0182 3.3792 0.2087 N.am 1 UNK -0.2942 8 C 0.1512 2.2619 0.1205 C.3 1 UNK 0.1034 9 C1 -0.0017 0.0674 -1.2873 C.3 1 UNK 0.0725 10 C2 1.1537 1.5441 1.0528 C.3 1 UNK -0.0173 11 C3 1.3768 -0.1217 -0.7593 C.3 1 UNK 0.0003 12 C4 1.9386 0.5430 0.3025 C.3 1 UNK 0.0138 13 C5 -0.9172 2.9669 0.9595 C.2 1 UNK 0.2363 14 C6 3.2662 0.0650 0.4633 C.3 1 UNK 0.0101 15 C7 -1.5591 1.9613 -1.6698 C.2 1 UNK 0.2340 16 C8 -0.9118 -1.0199 -0.8058 C.3 1 UNK -0.0146 17 C9 -1.9573 3.3523 -1.2418 C.3 1 UNK 0.0909 18 C10 3.4736 -0.8911 -0.5372 C.3 1 UNK -0.0190 19 C11 4.3172 0.3467 1.3588 C.3 1 UNK -0.0447 20 C12 -1.6084 -0.8550 0.3907 C.3 1 UNK -0.0193 21 C13 -1.0510 -2.1908 -1.5669 C.3 1 UNK -0.0458 22 C14 4.6844 -1.5770 -0.6848 C.3 1 UNK -0.0094 23 C15 -3.2253 3.8354 0.8778 C.3 1 UNK 0.0037 24 C16 -2.4347 -1.8841 0.7931 C.3 1 UNK 0.0879 25 C17 5.5328 -0.3333 1.2221 C.3 1 UNK -0.0524 26 C18 -1.8946 -3.2178 -1.1369 C.3 1 UNK -0.0238 27 C19 5.7116 -1.2793 0.2151 C.3 1 UNK -0.0480 28 C20 -2.5740 -3.0337 0.0498 C.3 1 UNK 0.0876 29 C21 -3.8194 -3.1983 1.8114 C.3 1 UNK 0.1491 30 H 2.4988 -0.7381 -2.2412 H 1 UNK 0.2020 31 H1 1.9511 -1.9357 -1.2191 H 1 UNK 0.2020 32 H2 0.7535 2.9424 -0.4444 H 1 UNK 0.0597 33 H3 0.0503 0.0275 -2.3553 H 1 UNK 0.0559 34 H4 0.6153 1.0531 1.8363 H 1 UNK 0.0293 35 H5 1.8240 2.2707 1.4623 H 1 UNK 0.0293 36 H6 0.3512 -0.0092 -1.0427 H 1 UNK 0.0872 37 H7 1.9685 1.2752 1.0821 H 1 UNK 0.0361 38 H8 3.4439 0.7042 1.3028 H 1 UNK 0.0360 39 H9 -1.5675 -1.7552 -0.3883 H 1 UNK 0.0321 40 H10 -1.2323 4.0593 -1.5873 H 1 UNK 0.0560 41 H11 -2.9094 3.6091 -1.6571 H 1 UNK 0.0560 42 H12 4.1685 -1.5834 -0.9646 H 1 UNK 0.0853 43 H13 3.9526 0.1400 2.3433 H 1 UNK 0.0270 44 H14 4.5694 1.3638 1.1425 H 1 UNK 0.0270 45 H15 -2.2135 0.0218 0.2912 H 1 UNK 0.0294 46 H16 -0.8496 -0.8040 1.1434 H 1 UNK 0.0294 47 H17 -0.0731 -2.6152 -1.6589 H 1 UNK 0.0269 48 H18 -1.5288 -1.8435 -2.4591 H 1 UNK 0.0269 49 H19 5.0511 -1.3707 -1.6686 H 1 UNK 0.0320 50 H20 4.4417 -2.6008 -0.4904 H 1 UNK 0.0320 51 H21 -3.0861 3.7859 1.9375 H 1 UNK 0.0429 52 H22 -4.0470 3.2104 0.5964 H 1 UNK 0.0429 53 H23 -3.4314 4.8457 0.5920 H 1 UNK 0.0429 54 H24 -1.9295 -0.9409 0.7900 H 1 UNK 0.0623 55 H25 5.7059 -0.8383 2.1494 H 1 UNK 0.0265 56 H26 6.2100 0.4454 0.9393 H 1 UNK 0.0265 57 H27 -1.2970 -4.0989 -1.0299 H 1 UNK 0.0291 58 H28 -2.6604 -3.2695 -1.8824 H 1 UNK 0.0291 59 H29 6.5423 -0.9459 -0.3712 H 1 UNK 0.0267 60 H30 5.8136 -2.1914 0.7652 H 1 UNK 0.0267 61 H31 -2.2382 -3.4901 -0.8579 H 1 UNK 0.0623 62 H32 -4.8800 -3.0582 1.7936 H 1 UNK 0.0871 63 H33 -3.5031 -3.7801 2.6518 H 1 UNK 0.0871 @BOND 1 1 13 2 2 2 15 2 3 3 24 1 4 3 29 1 5 4 28 1 6 4 29 1 7 5 8 1 8 5 9 1 9 5 15 am 10 6 11 1 11 6 18 1 12 7 13 am 13 7 17 1 14 7 23 1 15 8 10 1 16 8 13 1 17 9 11 1 18 9 16 1 19 10 12 1 20 11 12 1 21 12 14 1 22 14 18 1 23 14 19 1 24 15 17 1 25 16 20 1 26 16 21 1 27 18 22 1 28 19 25 1 29 20 24 1 30 21 26 1 31 22 27 1 32 24 28 1 33 25 27 1 34 26 28 1 35 6 30 1 36 6 31 1 37 8 32 1 38 9 33 1 39 10 34 1 40 10 35 1 41 11 36 1 42 12 37 1 43 14 38 1 44 16 39 1 45 17 40 1 46 17 41 1 47 18 42 1 48 19 43 1 49 19 44 1 50 20 45 1 51 20 46 1 52 21 47 1 53 21 48 1 54 22 49 1 55 22 50 1 56 23 51 1 57 23 52 1 58 23 53 1 59 24 54 1 60 25 55 1 61 25 56 1 62 26 57 1 63 26 58 1 64 27 59 1 65 27 60 1 66 28 61 1 67 29 62 1 68 29 63 1 @MOLECULE FDBD00683 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.8665 -1.2890 -0.4270 Cl 1 UNK -0.1217 2 O -5.6929 0.2750 -0.6389 O.co2 1 UNK -0.5495 3 O1 -3.7329 0.8749 -1.6056 O.co2 1 UNK -0.5495 4 N 0.8539 1.6108 0.3347 N.4 1 UNK 0.2317 5 C 0.6190 -0.5894 0.0592 C.3 1 UNK 0.0100 6 C1 -0.0770 0.6012 0.2696 C.3 1 UNK -0.0188 7 C2 2.0116 -0.2651 -0.0016 C.3 1 UNK 0.0112 8 C3 -2.1756 -0.5486 0.2729 C.3 1 UNK -0.0283 9 C4 2.1258 1.1143 0.1735 C.3 1 UNK -0.0190 10 C5 -3.6642 -0.5387 0.3853 C.3 1 UNK -0.0012 11 C6 -1.4713 0.6536 0.3806 C.3 1 UNK -0.0060 12 C7 -0.1145 -1.7899 -0.0458 C.3 1 UNK -0.0444 13 C8 -1.5093 -1.7535 0.0630 C.3 1 UNK -0.0490 14 C9 3.1878 -1.0208 -0.1902 C.3 1 UNK -0.0283 15 C10 3.3579 1.7783 0.1696 C.3 1 UNK -0.0081 16 C11 -4.1840 -0.0247 1.7426 C.3 1 UNK -0.0570 17 C12 4.4271 -0.3708 -0.1966 C.3 1 UNK 0.0346 18 C13 -4.3364 0.2741 -0.7260 C.2 1 UNK 0.0448 19 C14 4.5085 1.0083 -0.0194 C.3 1 UNK -0.0316 20 H 0.7867 2.0693 1.2434 H 1 UNK 0.2019 21 H1 0.6660 2.2771 -0.4144 H 1 UNK 0.2019 22 H2 0.8265 -1.6278 -0.0945 H 1 UNK 0.0360 23 H3 -1.0441 1.0402 0.3995 H 1 UNK 0.0853 24 H4 2.2719 -1.2912 -0.1570 H 1 UNK 0.0361 25 H5 -1.1199 -0.6765 0.1547 H 1 UNK 0.0309 26 H6 2.8066 1.9376 0.2329 H 1 UNK 0.0853 27 H7 -3.9305 -1.5706 0.2892 H 1 UNK 0.0360 28 H8 -1.8293 1.3042 -0.3898 H 1 UNK 0.0323 29 H9 -1.6514 0.9846 1.3820 H 1 UNK 0.0323 30 H10 0.2415 -2.4413 0.7248 H 1 UNK 0.0270 31 H11 0.0522 -2.1005 -1.0561 H 1 UNK 0.0270 32 H12 -1.8974 -2.1628 -0.8463 H 1 UNK 0.0268 33 H13 -1.6913 -2.2878 0.9720 H 1 UNK 0.0268 34 H14 3.0914 -1.5178 -1.1328 H 1 UNK 0.0284 35 H15 3.2321 -1.6411 0.6805 H 1 UNK 0.0284 36 H16 3.4566 2.2749 1.1122 H 1 UNK 0.0320 37 H17 3.3175 2.4198 -0.6858 H 1 UNK 0.0320 38 H18 -3.9260 1.0076 1.8556 H 1 UNK 0.0236 39 H19 -3.7389 -0.5922 2.5330 H 1 UNK 0.0236 40 H20 -5.2478 -0.1328 1.7812 H 1 UNK 0.0236 41 H21 3.6325 0.3218 -0.0125 H 1 UNK 0.0465 42 H22 5.1265 1.1688 0.8392 H 1 UNK 0.0281 43 H23 4.8652 1.3472 -0.9696 H 1 UNK 0.0281 @BOND 1 1 17 1 2 2 18 ar 3 3 18 ar 4 4 6 1 5 4 9 1 6 5 6 1 7 5 7 1 8 5 12 1 9 6 11 1 10 7 9 1 11 7 14 1 12 8 10 1 13 8 11 1 14 8 13 1 15 9 15 1 16 10 16 1 17 10 18 1 18 12 13 1 19 14 17 1 20 15 19 1 21 17 19 1 22 4 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 19 42 1 45 19 43 1 @MOLECULE FDBD00684 36 35 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4366 1.2142 1.2884 S.3 1 UNK -0.0271 2 S1 -0.8853 1.8943 -0.1414 S.3 1 UNK -0.0271 3 S2 2.5634 2.5308 -0.3252 S.2 1 UNK -0.0271 4 S3 -0.6488 -0.3234 -2.1124 S.2 1 UNK -0.0271 5 N 2.5434 -0.1632 0.2701 N.am 1 UNK -0.3189 6 N1 -2.6357 -0.1810 -0.2029 N.am 1 UNK -0.3189 7 C 3.8015 -0.4383 -0.4310 C.3 1 UNK 0.0103 8 C1 1.9367 -1.3544 0.8696 C.3 1 UNK 0.0103 9 C2 -3.2272 -1.4485 -0.6386 C.3 1 UNK 0.0103 10 C3 -3.3346 0.4304 0.9316 C.3 1 UNK 0.0103 11 C4 3.5581 -0.8371 -1.8718 C.3 1 UNK -0.0493 12 C5 2.4356 -1.5801 2.2819 C.3 1 UNK -0.0493 13 C6 -2.6009 -2.6279 0.0763 C.3 1 UNK -0.0493 14 C7 -4.3965 1.4063 0.4685 C.3 1 UNK -0.0493 15 C8 1.9458 1.1106 0.3557 C.2 1 UNK 0.1200 16 C9 -1.4921 0.3674 -0.8187 C.2 1 UNK 0.1200 17 H 4.3112 -1.2352 0.0690 H 1 UNK 0.0461 18 H1 4.3916 0.4543 -0.4247 H 1 UNK 0.0461 19 H2 2.1832 -2.2078 0.2732 H 1 UNK 0.0461 20 H3 0.8773 -1.2091 0.9069 H 1 UNK 0.0461 21 H4 -3.0748 -1.5595 -1.6919 H 1 UNK 0.0461 22 H5 -4.2712 -1.4298 -0.4047 H 1 UNK 0.0461 23 H6 -2.6237 0.9519 1.5379 H 1 UNK 0.0461 24 H7 -3.8133 -0.3470 1.4896 H 1 UNK 0.0461 25 H8 2.9685 -1.7295 -1.9001 H 1 UNK 0.0245 26 H9 4.4957 -1.0135 -2.3563 H 1 UNK 0.0245 27 H10 3.0382 -0.0500 -2.3768 H 1 UNK 0.0245 28 H11 3.4952 -1.7278 2.2665 H 1 UNK 0.0245 29 H12 1.9607 -2.4460 2.6938 H 1 UNK 0.0245 30 H13 2.2032 -0.7260 2.8830 H 1 UNK 0.0245 31 H14 -1.5547 -2.6645 -0.1450 H 1 UNK 0.0245 32 H15 -3.0670 -3.5330 -0.2529 H 1 UNK 0.0245 33 H16 -2.7386 -2.5193 1.1318 H 1 UNK 0.0245 34 H17 -3.9374 2.1932 -0.0927 H 1 UNK 0.0245 35 H18 -4.8963 1.8198 1.3194 H 1 UNK 0.0245 36 H19 -5.1059 0.8953 -0.1484 H 1 UNK 0.0245 @BOND 1 1 2 1 2 1 15 1 3 2 16 1 4 3 15 2 5 4 16 2 6 5 7 1 7 5 8 1 8 5 15 1 9 6 9 1 10 6 10 1 11 6 16 1 12 7 11 1 13 8 12 1 14 9 13 1 15 10 14 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 14 36 1 @MOLECULE FDBD00685 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8319 -0.7521 -0.6327 O.3 1 UNK -0.4447 2 O1 -6.1233 0.3541 0.1729 O.3 1 UNK -0.4574 3 O2 6.4882 0.1116 0.7267 O.2 1 UNK -0.2511 4 O3 -7.0056 -1.6195 0.9873 O.2 1 UNK -0.2511 5 C 2.4212 -0.2577 -0.4909 C.3 1 UNK 0.0223 6 C1 1.6807 0.9288 0.1660 C.3 1 UNK -0.0278 7 C2 0.2496 1.0972 -0.3528 C.3 1 UNK -0.0339 8 C3 -0.5527 -0.2046 -0.0545 C.3 1 UNK -0.0314 9 C4 3.8375 -0.0911 0.1385 C.3 1 UNK 0.1784 10 C5 1.6510 -1.5478 -0.1539 C.3 1 UNK -0.0425 11 C6 2.6580 2.0912 0.0084 C.3 1 UNK -0.0447 12 C7 0.1746 -1.4663 -0.5834 C.3 1 UNK -0.0487 13 C8 -2.0129 -0.0923 -0.5849 C.3 1 UNK -0.0166 14 C9 4.0553 1.4446 0.1019 C.3 1 UNK -0.0005 15 C10 -0.4524 2.3055 0.2830 C.3 1 UNK -0.0460 16 C11 2.5292 -0.1445 -2.0407 C.3 1 UNK -0.0547 17 C12 -2.6716 1.1890 -0.0905 C.2 1 UNK -0.0667 18 C13 -1.8721 2.4553 -0.2550 C.3 1 UNK -0.0311 19 C14 -2.8304 -1.3532 -0.2229 C.3 1 UNK -0.0426 20 C15 -4.3285 -1.1235 -0.3653 C.3 1 UNK -0.0114 21 C16 3.9262 -0.5833 1.5275 C.1 1 UNK -0.0576 22 C17 -3.9067 1.2159 0.4415 C.2 1 UNK -0.0445 23 C18 -4.7915 0.0099 0.5465 C.3 1 UNK 0.1215 24 C19 6.1248 -0.5644 -0.2263 C.2 1 UNK 0.3054 25 C20 3.9984 -0.9841 2.6567 C.1 1 UNK -0.1152 26 C21 7.0580 -1.3163 -1.1264 C.3 1 UNK 0.0333 27 C22 -7.0346 -0.6624 0.2256 C.2 1 UNK 0.3045 28 C23 -8.1022 -0.4400 -0.8023 C.3 1 UNK 0.0333 29 H 1.4591 0.8048 1.2054 H 1 UNK 0.0310 30 H1 0.2918 1.2742 -1.4072 H 1 UNK 0.0307 31 H2 -0.6098 -0.3181 1.0079 H 1 UNK 0.0309 32 H3 1.6950 -1.7105 0.9027 H 1 UNK 0.0272 33 H4 2.1070 -2.3546 -0.6888 H 1 UNK 0.0272 34 H5 2.5209 2.8080 0.7909 H 1 UNK 0.0270 35 H6 2.5163 2.6167 -0.9128 H 1 UNK 0.0270 36 H7 0.1326 -1.4586 -1.6525 H 1 UNK 0.0268 37 H8 -0.3230 -2.3159 -0.1646 H 1 UNK 0.0268 38 H9 -1.9845 -0.0369 -1.6531 H 1 UNK 0.0348 39 H10 4.6431 1.7130 -0.7509 H 1 UNK 0.0314 40 H11 4.5754 1.7794 0.9750 H 1 UNK 0.0314 41 H12 0.1030 3.1919 0.0577 H 1 UNK 0.0271 42 H13 -0.5019 2.1544 1.3411 H 1 UNK 0.0271 43 H14 3.0622 0.7472 -2.2969 H 1 UNK 0.0237 44 H15 1.5476 -0.1076 -2.4649 H 1 UNK 0.0237 45 H16 3.0520 -0.9953 -2.4249 H 1 UNK 0.0237 46 H17 -1.8237 2.7012 -1.2952 H 1 UNK 0.0310 47 H18 -2.3579 3.2290 0.3020 H 1 UNK 0.0310 48 H19 -2.6174 -1.6236 0.7902 H 1 UNK 0.0272 49 H20 -2.5505 -2.1334 -0.8995 H 1 UNK 0.0272 50 H21 -4.8478 -2.0209 -0.1010 H 1 UNK 0.0304 51 H22 -4.5399 -0.8562 -1.3796 H 1 UNK 0.0304 52 H23 -4.2651 2.1160 0.7969 H 1 UNK 0.0608 53 H24 -4.7467 -0.3218 1.5628 H 1 UNK 0.0779 54 H25 4.0582 -1.3160 3.5917 H 1 UNK 0.1229 55 H26 6.4939 -1.8259 -1.8794 H 1 UNK 0.0342 56 H27 7.6110 -2.0293 -0.5513 H 1 UNK 0.0342 57 H28 7.7353 -0.6305 -1.5910 H 1 UNK 0.0342 58 H29 -7.8994 0.4642 -1.3373 H 1 UNK 0.0342 59 H30 -9.0531 -0.3622 -0.3179 H 1 UNK 0.0342 60 H31 -8.1164 -1.2632 -1.4857 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 24 1 3 2 23 1 4 2 27 1 5 3 24 2 6 4 27 2 7 5 6 1 8 5 9 1 9 5 10 1 10 5 16 1 11 6 7 1 12 6 11 1 13 7 8 1 14 7 15 1 15 8 12 1 16 8 13 1 17 9 14 1 18 9 21 1 19 10 12 1 20 11 14 1 21 13 17 1 22 13 19 1 23 15 18 1 24 17 18 1 25 17 22 2 26 19 20 1 27 20 23 1 28 21 25 3 29 22 23 1 30 24 26 1 31 27 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 16 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 22 52 1 56 23 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 28 58 1 62 28 59 1 63 28 60 1 @MOLECULE FDBD00686 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1109 -2.5832 0.2934 O.2 1 UNK -0.1526 2 O1 -3.2360 -1.1805 -0.4264 O.2 1 UNK -0.2092 3 N 0.7257 -0.2759 0.3241 N.am 1 UNK -0.0320 4 N1 -1.0437 -1.8499 -0.0605 N.am 1 UNK -0.0451 5 N2 -2.1825 1.6366 -0.1156 N.4 1 UNK -0.2297 6 N3 -0.0312 2.0704 0.2891 N.4 1 UNK -0.1883 7 C 2.1141 0.0746 0.5873 C.3 1 UNK 0.1576 8 C1 -0.2376 0.7208 0.1944 C.3 1 UNK 0.4271 9 C2 2.9154 0.2733 -0.6936 C.3 1 UNK 0.0040 10 C3 -1.5540 0.4271 -0.0545 C.3 1 UNK 0.3566 11 C4 0.3332 -1.6297 0.1956 C.2 1 UNK 0.6679 12 C5 -2.0635 -0.8973 -0.2029 C.2 1 UNK 0.4716 13 C6 4.3737 0.6186 -0.4276 C.3 1 UNK -0.0595 14 C7 -1.2245 2.5950 0.0974 C.3 1 UNK 0.2480 15 H -1.3191 -2.7909 -0.1497 H 1 UNK 0.4576 16 H1 -3.1405 1.7918 -0.2810 H 1 UNK 0.3113 17 H2 0.8158 2.5418 0.4612 H 1 UNK 0.3166 18 H3 2.5651 -0.7113 1.1564 H 1 UNK 0.1028 19 H4 2.1210 1.0004 1.1237 H 1 UNK 0.1028 20 H5 2.4721 1.0694 -1.2545 H 1 UNK 0.0324 21 H6 2.8956 -0.6504 -1.2333 H 1 UNK 0.0324 22 H7 4.4291 1.5405 0.1127 H 1 UNK 0.0232 23 H8 4.8920 0.7189 -1.3583 H 1 UNK 0.0232 24 H9 4.8252 -0.1609 0.1498 H 1 UNK 0.0232 25 H10 -1.4162 3.6090 0.1064 H 1 UNK 0.1583 @BOND 1 1 11 2 2 2 12 2 3 3 7 1 4 3 8 1 5 3 11 am 6 4 11 am 7 4 12 am 8 5 10 1 9 5 14 1 10 6 8 1 11 6 14 1 12 7 9 1 13 8 10 1 14 9 13 1 15 10 12 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 7 19 1 21 9 20 1 22 9 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBD00687 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4167 2.3656 0.4212 O.3 1 UNK -0.3915 2 C 0.7056 -0.0351 0.4283 C.3 1 UNK -0.0126 3 C1 -0.0704 1.1567 -0.1560 C.3 1 UNK 0.0585 4 C2 0.1195 -1.3636 -0.0670 C.3 1 UNK -0.0474 5 C3 -2.1491 -0.2825 -0.3743 C.3 1 UNK -0.0415 6 C4 -1.5705 1.0447 0.1258 C.3 1 UNK -0.0240 7 C5 -1.3769 -1.4666 0.2195 C.3 1 UNK -0.0500 8 C6 2.1959 0.0476 0.0872 C.3 1 UNK -0.0415 9 C7 -3.6356 -0.3844 -0.0380 C.3 1 UNK -0.0623 10 C8 2.9640 -1.0757 0.7771 C.3 1 UNK -0.0623 11 C9 2.4009 -0.0067 -1.4238 C.3 1 UNK -0.0623 12 H 1.3677 2.4463 0.2481 H 1 UNK 0.2098 13 H1 0.6060 0.0072 1.4928 H 1 UNK 0.0328 14 H2 0.0759 1.1570 -1.2160 H 1 UNK 0.0596 15 H3 0.6225 -2.1691 0.4260 H 1 UNK 0.0269 16 H4 0.2589 -1.4135 -1.1267 H 1 UNK 0.0269 17 H5 -2.0444 -0.3138 -1.4387 H 1 UNK 0.0299 18 H6 -2.0757 1.8494 -0.3662 H 1 UNK 0.0293 19 H7 -1.7127 1.0897 1.1854 H 1 UNK 0.0293 20 H8 -1.5271 -1.4828 1.2788 H 1 UNK 0.0268 21 H9 -1.7427 -2.3647 -0.2326 H 1 UNK 0.0268 22 H10 2.5756 0.9821 0.4440 H 1 UNK 0.0299 23 H11 -3.7639 -0.3550 1.0239 H 1 UNK 0.0232 24 H12 -4.0252 -1.3053 -0.4190 H 1 UNK 0.0232 25 H13 -4.1591 0.4357 -0.4833 H 1 UNK 0.0232 26 H14 2.5988 -2.0209 0.4334 H 1 UNK 0.0232 27 H15 2.8267 -1.0038 1.8358 H 1 UNK 0.0232 28 H16 4.0052 -0.9902 0.5459 H 1 UNK 0.0232 29 H17 2.0270 -0.9355 -1.8013 H 1 UNK 0.0232 30 H18 3.4446 0.0741 -1.6453 H 1 UNK 0.0232 31 H19 1.8748 0.8032 -1.8844 H 1 UNK 0.0232 @BOND 1 1 3 1 2 2 3 1 3 2 4 1 4 2 8 1 5 3 6 1 6 4 7 1 7 5 6 1 8 5 7 1 9 5 9 1 10 8 10 1 11 8 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 @MOLECULE FDBD00688 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0717 -2.4370 -0.7728 O.3 1 UNK -0.3446 2 O1 -5.0762 -1.3934 -3.0086 O.3 1 UNK -0.3638 3 O2 0.0813 -4.5780 -0.6133 O.3 1 UNK -0.3643 4 O3 0.9329 -2.8276 3.3392 O.3 1 UNK -0.3909 5 O4 4.5395 0.0750 -1.4944 O.3 1 UNK -0.3411 6 O5 -3.1709 -3.2724 0.3256 O.3 1 UNK -0.3915 7 O6 4.8595 1.7851 0.0799 O.3 1 UNK -0.3428 8 O7 4.1704 -1.9682 2.6359 O.co2 1 UNK -0.5494 9 O8 3.9719 -4.1321 1.9473 O.co2 1 UNK -0.5494 10 O9 6.1130 2.1905 -2.4733 O.3 1 UNK -0.3812 11 O10 7.8567 3.5299 1.2857 O.3 1 UNK -0.3835 12 O11 -7.2033 1.8154 0.3056 O.3 1 UNK -0.4582 13 O12 -7.7652 0.5394 2.1420 O.2 1 UNK -0.2456 14 N 8.7052 2.6521 -1.3801 N.4 1 UNK 0.2246 15 C -0.0505 -3.1933 -0.2898 C.3 1 UNK 0.1723 16 C1 2.3256 -2.7647 -0.1671 C.3 1 UNK 0.0748 17 C2 2.2811 -2.5098 1.3462 C.3 1 UNK 0.0511 18 C3 -0.1989 -2.9804 1.2213 C.3 1 UNK 0.0280 19 C4 1.1001 -3.2482 1.9854 C.3 1 UNK 0.0704 20 C5 -1.2676 -2.6501 -1.0819 C.3 1 UNK 0.0274 21 C6 -2.5786 -3.4461 -0.9555 C.3 1 UNK 0.0626 22 C7 -4.1942 -1.7250 -1.9257 C.3 1 UNK 0.0915 23 C8 -3.5910 -3.0949 -2.0560 C.3 1 UNK 0.0025 24 C9 3.4348 -1.9852 -0.9068 C.3 1 UNK 0.0043 25 C10 -5.6859 -1.5551 -1.7183 C.3 1 UNK 0.1040 26 C11 3.4560 -0.4557 -0.7280 C.3 1 UNK 0.0826 27 C12 3.5499 -2.9861 1.9907 C.2 1 UNK 0.0497 28 C13 5.4870 0.7358 -0.6599 C.3 1 UNK 0.1913 29 C14 6.6433 1.2876 -1.4984 C.3 1 UNK 0.1506 30 C15 7.6506 2.0091 -0.5924 C.3 1 UNK 0.0359 31 C16 6.9461 3.0422 0.3029 C.3 1 UNK 0.1258 32 C17 -6.1769 -0.4095 -0.9400 C.2 1 UNK -0.0464 33 C18 5.7462 2.4012 1.0189 C.3 1 UNK 0.0902 34 C19 2.2017 0.2112 -1.2117 C.2 1 UNK -0.0555 35 C20 4.9394 3.4356 1.7979 C.3 1 UNK -0.0359 36 C21 -6.7989 -0.4951 0.2460 C.2 1 UNK 0.0211 37 C22 1.3653 0.8797 -0.4041 C.2 1 UNK -0.0633 38 C23 -7.3106 0.6634 1.0129 C.2 1 UNK 0.3320 39 C24 0.1088 1.4315 -0.8538 C.2 1 UNK -0.0620 40 C25 -0.7577 2.0301 -0.0237 C.2 1 UNK -0.0618 41 C26 -7.5684 3.0533 0.9600 C.3 1 UNK 0.1040 42 C27 -6.6315 4.1469 0.4299 C.3 1 UNK 0.0026 43 C28 -2.0542 2.5039 -0.4517 C.2 1 UNK -0.0618 44 C29 -9.0214 3.3631 0.6229 C.3 1 UNK -0.0274 45 C30 -5.2120 3.8609 0.8376 C.2 1 UNK -0.0805 46 C31 -2.9476 3.0397 0.3929 C.2 1 UNK -0.0621 47 C32 -4.2767 3.4256 -0.0194 C.2 1 UNK -0.0656 48 H 0.8366 -4.9518 -0.1330 H 1 UNK 0.2128 49 H1 1.7514 -2.9932 3.8327 H 1 UNK 0.2098 50 H2 -2.5248 -3.4963 1.0136 H 1 UNK 0.2098 51 H3 5.4789 1.7211 -3.0377 H 1 UNK 0.2103 52 H4 8.6193 3.9373 0.8460 H 1 UNK 0.2102 53 H5 9.1629 1.9556 -1.9682 H 1 UNK 0.1999 54 H6 9.3913 3.0707 -0.7521 H 1 UNK 0.1999 55 H7 8.2956 3.3777 -1.9685 H 1 UNK 0.1999 56 H8 2.5427 -3.8080 -0.2637 H 1 UNK 0.0605 57 H9 2.1678 -1.4567 1.4980 H 1 UNK 0.0411 58 H10 -0.9547 -3.6432 1.5879 H 1 UNK 0.0342 59 H11 -0.4616 -1.9552 1.3792 H 1 UNK 0.0342 60 H12 1.3150 -4.2958 1.9500 H 1 UNK 0.0602 61 H13 -0.9986 -2.6288 -2.1173 H 1 UNK 0.0342 62 H14 -1.4766 -1.6903 -0.6577 H 1 UNK 0.0342 63 H15 -2.3133 -4.4756 -1.0768 H 1 UNK 0.0596 64 H16 -3.3407 -1.3196 -1.4236 H 1 UNK 0.0626 65 H17 -4.3826 -3.8141 -2.0252 H 1 UNK 0.0316 66 H18 -3.0545 -3.1071 -2.9817 H 1 UNK 0.0316 67 H19 3.3275 -2.1860 -1.9523 H 1 UNK 0.0319 68 H20 4.3506 -2.3274 -0.4720 H 1 UNK 0.0319 69 H21 -6.4951 -2.1426 -1.3376 H 1 UNK 0.0667 70 H22 3.5545 -0.2649 0.3202 H 1 UNK 0.0642 71 H23 5.8808 0.0236 0.0348 H 1 UNK 0.0939 72 H24 7.1515 0.4859 -1.9924 H 1 UNK 0.0702 73 H25 8.1047 1.2716 0.0359 H 1 UNK 0.0904 74 H26 6.6053 3.8469 -0.3145 H 1 UNK 0.0677 75 H27 -6.0324 0.5327 -1.3356 H 1 UNK 0.0601 76 H28 6.1500 1.6721 1.6899 H 1 UNK 0.0622 77 H29 1.9712 0.1525 -2.2159 H 1 UNK 0.0598 78 H30 4.5395 4.1604 1.1199 H 1 UNK 0.0255 79 H31 5.5750 3.9233 2.5072 H 1 UNK 0.0255 80 H32 4.1379 2.9486 2.3130 H 1 UNK 0.0255 81 H33 -6.9298 -1.4347 0.6522 H 1 UNK 0.0686 82 H34 1.6321 1.0057 0.5848 H 1 UNK 0.0615 83 H35 -0.1321 1.3623 -1.8549 H 1 UNK 0.0617 84 H36 -0.4869 2.1580 0.9639 H 1 UNK 0.0618 85 H37 -7.4735 2.9901 2.0239 H 1 UNK 0.0734 86 H38 -6.9303 5.0927 0.8312 H 1 UNK 0.0343 87 H39 -6.6895 4.1672 -0.6383 H 1 UNK 0.0343 88 H40 -2.3033 2.4266 -1.4502 H 1 UNK 0.0618 89 H41 -9.1347 3.4300 -0.4390 H 1 UNK 0.0265 90 H42 -9.3008 4.2938 1.0707 H 1 UNK 0.0265 91 H43 -9.6492 2.5831 1.0002 H 1 UNK 0.0265 92 H44 -4.9452 4.0066 1.8238 H 1 UNK 0.0573 93 H45 -2.6741 3.1820 1.3778 H 1 UNK 0.0617 94 H46 -4.5182 3.3635 -1.0208 H 1 UNK 0.0614 @BOND 1 1 15 1 2 1 16 1 3 2 22 1 4 2 25 1 5 3 15 1 6 4 19 1 7 5 26 1 8 5 28 1 9 6 21 1 10 7 28 1 11 7 33 1 12 8 27 ar 13 9 27 ar 14 10 29 1 15 11 31 1 16 12 38 1 17 12 41 1 18 13 38 2 19 14 30 1 20 15 18 1 21 15 20 1 22 16 17 1 23 16 24 1 24 17 19 1 25 17 27 1 26 18 19 1 27 20 21 1 28 21 23 1 29 22 23 1 30 22 25 1 31 24 26 1 32 25 32 1 33 26 34 1 34 28 29 1 35 29 30 1 36 30 31 1 37 31 33 1 38 32 36 2 39 33 35 1 40 34 37 2 41 36 38 1 42 37 39 1 43 39 40 2 44 40 43 1 45 41 42 1 46 41 44 1 47 42 45 1 48 43 46 2 49 45 47 2 50 46 47 1 51 3 48 1 52 4 49 1 53 6 50 1 54 10 51 1 55 11 52 1 56 14 53 1 57 14 54 1 58 14 55 1 59 16 56 1 60 17 57 1 61 18 58 1 62 18 59 1 63 19 60 1 64 20 61 1 65 20 62 1 66 21 63 1 67 22 64 1 68 23 65 1 69 23 66 1 70 24 67 1 71 24 68 1 72 25 69 1 73 26 70 1 74 28 71 1 75 29 72 1 76 30 73 1 77 31 74 1 78 32 75 1 79 33 76 1 80 34 77 1 81 35 78 1 82 35 79 1 83 35 80 1 84 36 81 1 85 37 82 1 86 39 83 1 87 40 84 1 88 41 85 1 89 42 86 1 90 42 87 1 91 43 88 1 92 44 89 1 93 44 90 1 94 44 91 1 95 45 92 1 96 46 93 1 97 47 94 1 @MOLECULE FDBD00689 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0338 0.7196 0.1179 O.3 1 UNK -0.3481 2 O1 -3.7546 -1.6565 -0.1636 O.3 1 UNK -0.3482 3 O2 1.3914 -2.4482 -0.1858 O.2 1 UNK -0.2946 4 O3 4.1343 -0.6797 -1.2156 O.co2 1 UNK -0.5476 5 O4 4.3305 -1.0159 1.0380 O.co2 1 UNK -0.5476 6 N 0.8121 1.4692 0.2774 N.4 1 UNK 0.3375 7 N1 2.0786 0.9738 0.2351 N.3 1 UNK -0.2709 8 C -0.3380 0.6741 0.1651 C.3 1 UNK 0.0079 9 C1 -0.2158 -0.7216 -0.0009 C.3 1 UNK 0.0653 10 C2 -2.7232 0.3513 0.0924 C.3 1 UNK 0.0927 11 C3 -1.6411 1.2062 0.2104 C.3 1 UNK 0.0202 12 C4 -2.5655 -1.0028 -0.0681 C.3 1 UNK 0.0886 13 C5 -1.3176 -1.5788 -0.1196 C.3 1 UNK -0.0093 14 C6 0.7104 2.9100 0.4504 C.3 1 UNK -0.0180 15 C7 1.1412 -1.2632 -0.0466 C.2 1 UNK 0.1687 16 C8 2.2754 -0.2962 0.0847 C.3 1 UNK 0.1421 17 C9 -4.6818 -0.5586 -0.0434 C.3 1 UNK 0.1491 18 C10 0.6912 3.6289 -0.8828 C.3 1 UNK -0.0240 19 C11 3.7064 -0.7117 0.0550 C.2 1 UNK 0.0706 20 H 0.2366 0.6342 0.1683 H 1 UNK 0.2214 21 H1 2.5270 1.2386 1.1121 H 1 UNK 0.1741 22 H2 0.0745 1.6541 0.2845 H 1 UNK 0.0863 23 H3 -1.2770 -0.8546 -0.0330 H 1 UNK 0.0434 24 H4 -2.1314 1.2351 0.2087 H 1 UNK 0.0625 25 H5 -1.7163 1.9176 -0.5853 H 1 UNK 0.0346 26 H6 -1.7258 1.5885 1.2062 H 1 UNK 0.0346 27 H7 -1.8357 -1.7809 -0.1509 H 1 UNK 0.0623 28 H8 -1.2585 -2.2924 0.6755 H 1 UNK 0.0300 29 H9 -1.2430 -1.9924 -1.1036 H 1 UNK 0.0300 30 H10 1.5504 3.2522 1.0180 H 1 UNK 0.0816 31 H11 -0.2059 3.1232 0.9602 H 1 UNK 0.0816 32 H12 1.5702 -1.0919 -0.0359 H 1 UNK 0.0649 33 H13 -5.2846 -0.5248 -0.9268 H 1 UNK 0.0871 34 H14 -5.2656 -0.7315 0.8365 H 1 UNK 0.0871 35 H15 1.6008 3.4282 -1.4094 H 1 UNK 0.0281 36 H16 0.5991 4.6822 -0.7187 H 1 UNK 0.0281 37 H17 -0.1398 3.2841 -1.4620 H 1 UNK 0.0281 @BOND 1 1 10 1 2 1 17 1 3 2 12 1 4 2 17 1 5 3 15 2 6 4 19 ar 7 5 19 ar 8 6 7 1 9 6 8 1 10 6 14 1 11 7 16 1 12 8 9 1 13 8 11 1 14 9 13 1 15 9 15 1 16 10 11 1 17 10 12 1 18 12 13 1 19 14 18 1 20 15 16 1 21 16 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 18 37 1 @MOLECULE FDBD00690 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.0624 0.1655 -0.0159 P.3 1 UNK 0.1395 2 O -1.2923 -1.2638 0.2681 O.3 1 UNK -0.3607 3 O1 2.3179 -0.8013 -0.3020 O.3 1 UNK -0.3558 4 O2 0.8429 0.1310 1.5790 O.3 1 UNK -0.3558 5 O3 1.0501 1.5024 -0.6879 O.2 1 UNK -0.4581 6 C -0.3657 -0.7307 -0.6917 C.3 1 UNK 0.1376 7 C1 -1.7226 -0.1173 -0.4770 C.3 1 UNK 0.0898 8 C2 -1.8927 1.1142 0.3274 C.3 1 UNK -0.0358 9 H 0.1759 -1.1081 -1.5338 H 1 UNK 0.0701 10 H1 -2.5123 0.1557 -1.1455 H 1 UNK 0.0624 11 H2 -1.1836 1.1176 1.1287 H 1 UNK 0.0255 12 H3 -2.8842 1.1441 0.7285 H 1 UNK 0.0255 13 H4 -1.7332 1.9708 -0.2937 H 1 UNK 0.0255 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 1 5 2 6 1 6 2 7 1 7 6 7 1 8 7 8 1 9 6 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBD00691 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.2998 -4.4445 0.8123 Cl 1 UNK -0.0835 2 O 2.4289 3.3083 -0.1483 O.2 1 UNK -0.2732 3 N 2.3415 1.0154 -0.5545 N.am 1 UNK -0.2723 4 N1 -0.1275 1.7954 1.0323 N.2 1 UNK -0.2734 5 C 0.5201 -0.4670 0.3159 C.ar 1 UNK 0.0233 6 C1 1.8007 -0.2803 -0.2451 C.ar 1 UNK 0.0452 7 C2 -0.4428 0.6574 0.5126 C.2 1 UNK 0.0750 8 C3 1.2493 1.9939 1.4332 C.3 1 UNK 0.1169 9 C4 2.0448 2.1785 0.1656 C.2 1 UNK 0.2410 10 C5 -1.8571 0.4810 0.0728 C.ar 1 UNK 0.0006 11 C6 0.0713 -1.7562 0.6560 C.ar 1 UNK -0.0324 12 C7 2.5651 -1.4316 -0.5207 C.ar 1 UNK -0.0383 13 C8 3.3093 1.1136 -1.6471 C.3 1 UNK 0.0084 14 C9 0.8626 -2.8718 0.4008 C.ar 1 UNK 0.0417 15 C10 2.1038 -2.7105 -0.1989 C.ar 1 UNK -0.0416 16 C11 -2.1429 -0.3511 -1.0027 C.ar 1 UNK -0.0526 17 C12 -2.8735 1.1501 0.7437 C.ar 1 UNK -0.0526 18 C13 -3.4655 -0.5164 -1.4139 C.ar 1 UNK -0.0611 19 C14 -4.1960 0.9846 0.3325 C.ar 1 UNK -0.0611 20 C15 -4.4919 0.1513 -0.7463 C.ar 1 UNK -0.0617 21 H 1.6042 1.1394 1.9706 H 1 UNK 0.0605 22 H1 1.3453 2.8438 2.0762 H 1 UNK 0.0605 23 H2 -0.8532 -1.8755 1.0988 H 1 UNK 0.0639 24 H3 3.4878 -1.3276 -0.9711 H 1 UNK 0.0637 25 H4 3.4332 0.1527 -2.1012 H 1 UNK 0.0433 26 H5 4.2492 1.4499 -1.2619 H 1 UNK 0.0433 27 H6 2.9534 1.8100 -2.3773 H 1 UNK 0.0433 28 H7 2.6867 -3.5362 -0.4074 H 1 UNK 0.0633 29 H8 -1.3811 -0.8439 -1.4944 H 1 UNK 0.0624 30 H9 -2.6512 1.7658 1.5415 H 1 UNK 0.0624 31 H10 -3.6845 -1.1328 -2.2121 H 1 UNK 0.0618 32 H11 -4.9556 1.4787 0.8264 H 1 UNK 0.0618 33 H12 -5.4704 0.0289 -1.0505 H 1 UNK 0.0618 @BOND 1 1 14 1 2 2 9 2 3 3 6 1 4 3 9 am 5 3 13 1 6 4 7 2 7 4 8 1 8 5 6 ar 9 5 7 1 10 5 11 ar 11 6 12 ar 12 7 10 1 13 8 9 1 14 10 16 ar 15 10 17 ar 16 11 14 ar 17 12 15 ar 18 14 15 ar 19 16 18 ar 20 17 19 ar 21 18 20 ar 22 19 20 ar 23 8 21 1 24 8 22 1 25 11 23 1 26 12 24 1 27 13 25 1 28 13 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 @MOLECULE FDBD00692 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1485 -1.3937 0.3383 O.3 1 UNK -0.3611 2 N -2.9030 0.7944 -0.1740 N.4 1 UNK 0.2327 3 C -1.4550 1.0096 -0.0022 C.3 1 UNK 0.0056 4 C1 -0.6770 -0.2634 -0.4132 C.3 1 UNK 0.1259 5 C2 -3.3322 -0.3873 0.5756 C.3 1 UNK -0.0093 6 C3 -2.5438 -1.6115 0.1359 C.3 1 UNK 0.0885 7 C4 0.8136 -0.1589 -0.1658 C.ar 1 UNK -0.0135 8 C5 -1.0541 2.2297 -0.8338 C.3 1 UNK -0.0189 9 C6 1.7057 -0.8529 -0.9825 C.ar 1 UNK -0.0559 10 C7 1.2925 0.6310 0.8788 C.ar 1 UNK -0.0559 11 C8 3.0785 -0.7570 -0.7544 C.ar 1 UNK -0.0614 12 C9 2.6653 0.7270 1.1068 C.ar 1 UNK -0.0614 13 C10 3.5582 0.0330 0.2903 C.ar 1 UNK -0.0617 14 H -3.1080 0.6580 -1.1638 H 1 UNK 0.2018 15 H1 -3.4042 1.6106 0.1768 H 1 UNK 0.2018 16 H2 -1.2140 1.1992 1.0229 H 1 UNK 0.0877 17 H3 -0.8461 -0.3792 -1.4634 H 1 UNK 0.0703 18 H4 -4.3738 -0.5571 0.3993 H 1 UNK 0.0837 19 H5 -3.1575 -0.2187 1.6177 H 1 UNK 0.0837 20 H6 -2.8567 -2.4589 0.7094 H 1 UNK 0.0614 21 H7 -2.7237 -1.7895 -0.9038 H 1 UNK 0.0614 22 H8 -1.2899 2.0533 -1.8625 H 1 UNK 0.0285 23 H9 -0.0026 2.4001 -0.7331 H 1 UNK 0.0285 24 H10 -1.5894 3.0890 -0.4874 H 1 UNK 0.0285 25 H11 1.3504 -1.4372 -1.7554 H 1 UNK 0.0621 26 H12 0.6317 1.1443 1.4829 H 1 UNK 0.0621 27 H13 3.7391 -1.2705 -1.3585 H 1 UNK 0.0618 28 H14 3.0203 1.3115 1.8796 H 1 UNK 0.0618 29 H15 4.5738 0.1040 0.4591 H 1 UNK 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 3 4 1 6 3 8 1 7 4 7 1 8 5 6 1 9 7 9 ar 10 7 10 ar 11 9 11 ar 12 10 12 ar 13 11 13 ar 14 12 13 ar 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 8 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 @MOLECULE FDBD00693 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9115 -2.6737 -1.4913 S.3 1 UNK -0.0857 2 F -6.1881 1.2890 -0.2607 F 1 UNK -0.1659 3 F1 -5.2253 1.4078 1.6792 F 1 UNK -0.1659 4 F2 -4.5897 2.7257 0.0705 F 1 UNK -0.1659 5 N 2.5124 1.3371 -0.4724 N.4 1 UNK 0.2427 6 N1 5.3697 1.7702 -0.3901 N.4 1 UNK 0.2405 7 N2 -0.3672 -0.4324 0.5932 N.pl3 1 UNK -0.2981 8 C 3.0880 2.4955 0.2216 C.3 1 UNK 0.0094 9 C1 3.3781 0.9237 -1.5837 C.3 1 UNK 0.0094 10 C2 1.1631 1.6350 -0.9486 C.3 1 UNK -0.0300 11 C3 4.5033 2.1841 0.7205 C.3 1 UNK 0.0092 12 C4 4.7939 0.6130 -1.0859 C.3 1 UNK 0.0092 13 C5 0.2018 1.9354 0.2055 C.3 1 UNK 0.0036 14 C6 0.0732 0.8131 1.2348 C.3 1 UNK 0.0221 15 C7 6.7182 1.4707 0.0874 C.3 1 UNK -0.0427 16 C8 -1.6738 -0.4566 0.0430 C.ar 1 UNK 0.0484 17 C9 0.5223 -1.5359 0.6304 C.ar 1 UNK 0.0479 18 C10 -2.0489 -1.4391 -0.8944 C.ar 1 UNK 0.0341 19 C11 0.3647 -2.6255 -0.2489 C.ar 1 UNK 0.0341 20 C12 -2.6654 0.4714 0.4302 C.ar 1 UNK -0.0276 21 C13 1.5781 -1.6142 1.5648 C.ar 1 UNK -0.0393 22 C14 -3.9569 0.4403 -0.1030 C.ar 1 UNK 0.0566 23 C15 -3.3484 -1.4628 -1.4315 C.ar 1 UNK -0.0457 24 C16 1.2455 -3.7207 -0.2030 C.ar 1 UNK -0.0462 25 C17 -4.2978 -0.5259 -1.0373 C.ar 1 UNK -0.0490 26 C18 2.4477 -2.7074 1.6093 C.ar 1 UNK -0.0599 27 C19 2.2832 -3.7602 0.7223 C.ar 1 UNK -0.0606 28 C20 -4.9701 1.4426 0.3380 C.3 1 UNK 0.4175 29 H 2.4488 0.5643 0.1903 H 1 UNK 0.2038 30 H1 5.4346 2.5434 -1.0522 H 1 UNK 0.2035 31 H2 2.4689 2.7467 1.0574 H 1 UNK 0.0868 32 H3 3.1391 3.3152 -0.4643 H 1 UNK 0.0868 33 H4 3.4252 1.7136 -2.3040 H 1 UNK 0.0868 34 H5 2.9689 0.0395 -2.0259 H 1 UNK 0.0868 35 H6 0.7951 0.7914 -1.4944 H 1 UNK 0.0815 36 H7 1.2159 2.5043 -1.5702 H 1 UNK 0.0815 37 H8 4.9142 3.0596 1.1782 H 1 UNK 0.0868 38 H9 4.4484 1.3838 1.4286 H 1 UNK 0.0868 39 H10 4.7541 -0.2170 -0.4118 H 1 UNK 0.0868 40 H11 5.4096 0.3799 -1.9294 H 1 UNK 0.0868 41 H12 -0.7675 2.1222 -0.2075 H 1 UNK 0.0332 42 H13 0.6061 2.7788 0.7253 H 1 UNK 0.0332 43 H14 1.0236 0.6519 1.6991 H 1 UNK 0.0470 44 H15 -0.6538 1.0989 1.9660 H 1 UNK 0.0470 45 H16 6.6777 0.6608 0.7855 H 1 UNK 0.0778 46 H17 7.1268 2.3353 0.5675 H 1 UNK 0.0778 47 H18 7.3373 1.1968 -0.7412 H 1 UNK 0.0778 48 H19 -2.4293 1.1943 1.1279 H 1 UNK 0.0642 49 H20 1.7116 -0.8409 2.2350 H 1 UNK 0.0636 50 H21 -3.6004 -2.1834 -2.1259 H 1 UNK 0.0629 51 H22 1.1206 -4.5039 -0.8633 H 1 UNK 0.0629 52 H23 -5.2489 -0.5497 -1.4372 H 1 UNK 0.0623 53 H24 3.2121 -2.7310 2.3022 H 1 UNK 0.0618 54 H25 2.9259 -4.5672 0.7484 H 1 UNK 0.0618 @BOND 1 1 18 1 2 1 19 1 3 2 28 1 4 3 28 1 5 4 28 1 6 5 8 1 7 5 9 1 8 5 10 1 9 6 11 1 10 6 12 1 11 6 15 1 12 7 14 1 13 7 16 1 14 7 17 1 15 8 11 1 16 9 12 1 17 10 13 1 18 13 14 1 19 16 18 ar 20 16 20 ar 21 17 19 ar 22 17 21 ar 23 18 23 ar 24 19 24 ar 25 20 22 ar 26 21 26 ar 27 22 25 ar 28 22 28 1 29 23 25 ar 30 24 27 ar 31 26 27 ar 32 5 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 15 47 1 51 20 48 1 52 21 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 26 53 1 57 27 54 1 @MOLECULE FDBD00694 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9293 2.0207 0.9836 O.2 1 UNK -0.2745 2 O1 -2.9953 -1.6522 -0.9137 O.2 1 UNK -0.2752 3 N -2.2149 0.3933 -0.0907 N.am 1 UNK -0.2448 4 C -0.2706 -0.3115 1.0029 C.3 1 UNK 0.0693 5 C1 -1.0165 -1.5318 0.4550 C.3 1 UNK 0.0397 6 C2 -1.1576 0.8628 0.6592 C.2 1 UNK 0.2294 7 C3 1.0767 -0.1577 0.3823 C.ar 1 UNK -0.0351 8 C4 -2.2004 -0.9700 -0.2819 C.2 1 UNK 0.2226 9 C5 -3.2386 1.2701 -0.6266 C.3 1 UNK 0.0108 10 C6 2.1984 -0.7056 1.0051 C.ar 1 UNK -0.0578 11 C7 1.2158 0.5343 -0.8208 C.ar 1 UNK -0.0578 12 C8 3.4587 -0.5614 0.4249 C.ar 1 UNK -0.0615 13 C9 2.4761 0.6784 -1.4011 C.ar 1 UNK -0.0615 14 C10 3.5974 0.1306 -0.7782 C.ar 1 UNK -0.0617 15 H -0.0916 -0.3991 2.0542 H 1 UNK 0.0448 16 H1 -1.3383 -2.1655 1.2549 H 1 UNK 0.0369 17 H2 -0.3958 -2.1287 -0.1801 H 1 UNK 0.0369 18 H3 -3.0284 2.2798 -0.3415 H 1 UNK 0.0433 19 H4 -4.1936 0.9817 -0.2397 H 1 UNK 0.0433 20 H5 -3.2490 1.1957 -1.6940 H 1 UNK 0.0433 21 H6 2.0957 -1.2177 1.8952 H 1 UNK 0.0620 22 H7 0.3862 0.9397 -1.2817 H 1 UNK 0.0620 23 H8 4.2884 -0.9667 0.8857 H 1 UNK 0.0618 24 H9 2.5788 1.1903 -2.2913 H 1 UNK 0.0618 25 H10 4.5298 0.2373 -1.2075 H 1 UNK 0.0618 @BOND 1 1 6 2 2 2 8 2 3 3 6 am 4 3 8 am 5 3 9 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 7 10 ar 11 7 11 ar 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 13 14 ar 16 4 15 1 17 5 16 1 18 5 17 1 19 9 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBD00695 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3759 -2.8607 0.1803 Cl 1 UNK -0.0854 2 S 0.4211 -1.2636 1.0217 S.3 1 UNK -0.1300 3 O 2.3110 2.5640 -0.8543 O.2 1 UNK -0.2731 4 O1 -2.1507 2.0851 1.5566 O.2 1 UNK -0.2692 5 O2 5.3604 0.5101 0.0076 O.co2 1 UNK -0.5433 6 O3 4.3871 0.0327 -2.0061 O.co2 1 UNK -0.5433 7 N 2.2714 0.5146 0.3114 N.am 1 UNK -0.2523 8 N1 -0.6351 1.4084 -0.0623 N.am 1 UNK -0.2968 9 N2 -4.0767 2.3920 -0.3999 N.4 1 UNK 0.2307 10 C 1.2515 0.3141 1.3270 C.3 1 UNK 0.1041 11 C1 0.5689 1.5738 0.7510 C.3 1 UNK 0.1285 12 C2 1.8682 1.7394 -0.0895 C.2 1 UNK 0.2439 13 C3 3.2440 -0.3919 0.0343 C.2 1 UNK 0.0749 14 C4 1.9540 -2.2411 1.2193 C.3 1 UNK 0.0331 15 C5 3.1419 -1.6662 0.4708 C.2 1 UNK 0.0514 16 C6 -1.9169 1.6830 0.4179 C.2 1 UNK 0.2665 17 C7 -3.0082 1.4114 -0.6118 C.3 1 UNK 0.0789 18 C8 4.3725 0.0641 -0.7926 C.2 1 UNK 0.0871 19 C9 -3.5054 -0.0155 -0.5080 C.ar 1 UNK 0.0091 20 C10 -2.8881 -1.0009 -1.2576 C.ar 1 UNK -0.0528 21 C11 -4.5653 -0.3008 0.3343 C.ar 1 UNK -0.0528 22 C12 -3.3458 -2.3150 -1.1619 C.ar 1 UNK -0.0613 23 C13 -5.0228 -1.6150 0.4300 C.ar 1 UNK -0.0613 24 C14 -4.4130 -2.6221 -0.3182 C.ar 1 UNK -0.0617 25 H -0.5375 1.0896 -0.9886 H 1 UNK 0.1497 26 H1 -3.6941 3.3342 -0.4793 H 1 UNK 0.2005 27 H2 -4.4758 2.2644 0.5301 H 1 UNK 0.2005 28 H3 -4.8038 2.2599 -1.1030 H 1 UNK 0.2005 29 H4 1.4209 0.2448 2.3812 H 1 UNK 0.0644 30 H5 0.1595 2.3162 1.4038 H 1 UNK 0.0622 31 H6 1.7728 -3.2314 0.8567 H 1 UNK 0.0435 32 H7 2.2026 -2.2278 2.2599 H 1 UNK 0.0435 33 H8 -2.6261 1.5176 -1.6056 H 1 UNK 0.1002 34 H9 -2.0988 -0.7666 -1.8798 H 1 UNK 0.0622 35 H10 -5.0118 0.4493 0.8848 H 1 UNK 0.0622 36 H11 -2.8947 -3.0601 -1.7154 H 1 UNK 0.0618 37 H12 -5.8125 -1.8423 1.0544 H 1 UNK 0.0618 38 H13 -4.7516 -3.5944 -0.2474 H 1 UNK 0.0618 @BOND 1 1 15 1 2 2 10 1 3 2 14 1 4 3 12 2 5 4 16 2 6 5 18 ar 7 6 18 ar 8 7 10 1 9 7 12 am 10 7 13 1 11 8 11 1 12 8 16 am 13 9 17 1 14 10 11 1 15 11 12 1 16 13 15 2 17 13 18 1 18 14 15 1 19 16 17 1 20 17 19 1 21 19 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 8 25 1 28 9 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 14 31 1 34 14 32 1 35 17 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 24 38 1 @MOLECULE FDBD00696 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9822 4.3175 -0.0339 O.3 1 UNK -0.3760 2 O1 1.1482 -6.1968 -1.0471 O.2 1 UNK -0.2927 3 N -5.7223 1.1974 0.0567 N.pl3 1 UNK -0.3360 4 C 1.3134 1.9533 0.3386 C.3 1 UNK 0.0122 5 C1 2.0771 0.8019 1.0228 C.3 1 UNK -0.0254 6 C2 1.1749 -0.3688 1.4256 C.3 1 UNK -0.0150 7 C3 2.4663 2.9988 0.1772 C.3 1 UNK 0.1320 8 C4 0.7024 1.3975 -0.9608 C.3 1 UNK -0.0332 9 C5 2.8800 1.5077 2.1163 C.3 1 UNK -0.0455 10 C6 3.2290 2.8890 1.5247 C.3 1 UNK -0.0118 11 C7 -0.1642 0.1112 -0.7763 C.3 1 UNK 0.0066 12 C8 0.4495 -0.9301 0.1840 C.2 1 UNK -0.0553 13 C9 1.9922 -1.4268 2.1895 C.3 1 UNK -0.0422 14 C10 0.1846 2.5644 1.2129 C.3 1 UNK -0.0557 15 C11 0.3493 -2.2704 -0.0237 C.2 1 UNK -0.0436 16 C12 1.2143 -2.7269 2.3066 C.3 1 UNK -0.0268 17 C13 -1.6503 0.4024 -0.5536 C.ar 1 UNK -0.0401 18 C14 0.9051 -3.2415 0.9278 C.2 1 UNK -0.0409 19 C15 3.3890 2.6931 -0.9348 C.1 1 UNK -0.0673 20 C16 -0.3904 -2.9321 -1.1698 C.3 1 UNK -0.0204 21 C17 1.1431 -4.5246 0.6087 C.2 1 UNK -0.0158 22 C18 0.4444 -4.0342 -1.8096 C.3 1 UNK 0.0139 23 C19 -2.4648 0.7079 -1.6395 C.ar 1 UNK -0.0563 24 C20 -2.1774 0.3587 0.7337 C.ar 1 UNK -0.0563 25 C21 0.9086 -5.0239 -0.7688 C.2 1 UNK 0.1567 26 C22 4.1396 2.4449 -1.8387 C.1 1 UNK -0.1027 27 C23 -3.8192 0.9725 -1.4366 C.ar 1 UNK -0.0404 28 C24 -3.5319 0.6230 0.9368 C.ar 1 UNK -0.0404 29 C25 -4.3529 0.9299 -0.1484 C.ar 1 UNK 0.0292 30 C26 5.0537 2.1427 -2.9392 C.3 1 UNK -0.0025 31 C27 -6.4342 2.1002 -0.8260 C.3 1 UNK 0.0004 32 C28 -6.4393 0.5622 1.1447 C.3 1 UNK 0.0004 33 H 1.3700 4.5553 0.6799 H 1 UNK 0.2114 34 H1 2.7480 0.2691 0.3819 H 1 UNK 0.0313 35 H2 0.4120 -0.0324 2.0962 H 1 UNK 0.0349 36 H3 1.5022 1.1670 -1.6332 H 1 UNK 0.0281 37 H4 0.0443 2.1545 -1.3333 H 1 UNK 0.0281 38 H5 3.7705 0.9594 2.3427 H 1 UNK 0.0269 39 H6 2.3301 1.5887 3.0306 H 1 UNK 0.0269 40 H7 2.9160 3.6658 2.1906 H 1 UNK 0.0303 41 H8 4.2842 2.9921 1.3808 H 1 UNK 0.0303 42 H9 -0.1372 -0.3841 -1.7244 H 1 UNK 0.0394 43 H10 2.2120 -1.0597 3.1702 H 1 UNK 0.0274 44 H11 2.8976 -1.6156 1.6515 H 1 UNK 0.0274 45 H12 0.6044 2.9522 2.1175 H 1 UNK 0.0236 46 H13 -0.5334 1.8070 1.4489 H 1 UNK 0.0236 47 H14 -0.2950 3.3551 0.6746 H 1 UNK 0.0236 48 H15 0.3015 -2.5517 2.8367 H 1 UNK 0.0313 49 H16 1.7976 -3.4492 2.8384 H 1 UNK 0.0313 50 H17 -0.6173 -2.1935 -1.9100 H 1 UNK 0.0317 51 H18 -1.2864 -3.3708 -0.7829 H 1 UNK 0.0317 52 H19 1.4939 -5.1720 1.3317 H 1 UNK 0.0655 53 H20 1.2980 -3.5975 -2.2845 H 1 UNK 0.0348 54 H21 -0.1579 -4.5485 -2.5290 H 1 UNK 0.0348 55 H22 -2.0682 0.7386 -2.5918 H 1 UNK 0.0621 56 H23 -1.5683 0.1316 1.5352 H 1 UNK 0.0621 57 H24 -4.4265 1.1998 -2.2395 H 1 UNK 0.0636 58 H25 -3.9266 0.5915 1.8898 H 1 UNK 0.0636 59 H26 4.8218 2.7666 -3.7770 H 1 UNK 0.0362 60 H27 4.9475 1.1155 -3.2192 H 1 UNK 0.0362 61 H28 6.0607 2.3249 -2.6267 H 1 UNK 0.0362 62 H29 -5.7617 2.4781 -1.5675 H 1 UNK 0.0428 63 H30 -6.8325 2.9145 -0.2576 H 1 UNK 0.0428 64 H31 -7.2339 1.5744 -1.3045 H 1 UNK 0.0428 65 H32 -5.7701 -0.0670 1.6935 H 1 UNK 0.0428 66 H33 -7.2392 -0.0277 0.7484 H 1 UNK 0.0428 67 H34 -6.8378 1.3124 1.7953 H 1 UNK 0.0428 @BOND 1 1 7 1 2 2 25 2 3 3 29 1 4 3 31 1 5 3 32 1 6 4 5 1 7 4 7 1 8 4 8 1 9 4 14 1 10 5 6 1 11 5 9 1 12 6 12 1 13 6 13 1 14 7 10 1 15 7 19 1 16 8 11 1 17 9 10 1 18 11 12 1 19 11 17 1 20 12 15 2 21 13 16 1 22 15 18 1 23 15 20 1 24 16 18 1 25 17 23 ar 26 17 24 ar 27 18 21 2 28 19 26 3 29 20 22 1 30 21 25 1 31 22 25 1 32 23 27 ar 33 24 28 ar 34 26 30 1 35 27 29 ar 36 28 29 ar 37 1 33 1 38 5 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 9 38 1 43 9 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 14 47 1 52 16 48 1 53 16 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 22 53 1 58 22 54 1 59 23 55 1 60 24 56 1 61 27 57 1 62 28 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 32 67 1 @MOLECULE FDBD00697 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.8689 0.2531 -0.1535 Br 1 UNK -0.0503 2 N -2.8333 1.9884 -0.2826 N.4 1 UNK 0.2309 3 N1 -0.6213 -1.6816 1.0495 N.ar 1 UNK -0.2593 4 C -0.2986 0.4469 -0.0594 C.3 1 UNK 0.0312 5 C1 -0.8617 1.3788 1.0456 C.3 1 UNK -0.0003 6 C2 -2.3912 1.4751 1.0097 C.3 1 UNK -0.0315 7 C3 1.2263 0.3976 -0.0823 C.ar 1 UNK -0.0382 8 C4 -0.8955 -0.9546 -0.0402 C.ar 1 UNK 0.0488 9 C5 1.8644 0.1724 -1.2829 C.ar 1 UNK -0.0569 10 C6 1.9138 0.5810 1.0977 C.ar 1 UNK -0.0569 11 C7 -1.6483 -1.3529 -1.1143 C.ar 1 UNK -0.0398 12 C8 -2.3115 3.3373 -0.5064 C.3 1 UNK -0.0433 13 C9 -4.2947 1.9887 -0.3636 C.3 1 UNK -0.0433 14 C10 3.2584 0.1284 -1.3042 C.ar 1 UNK -0.0475 15 C11 3.3078 0.5369 1.0764 C.ar 1 UNK -0.0475 16 C12 -2.1786 -2.6373 -1.0657 C.ar 1 UNK -0.0586 17 C13 3.9800 0.3105 -0.1245 C.ar 1 UNK 0.0179 18 C14 -1.1535 -2.9243 1.0612 C.ar 1 UNK 0.0279 19 C15 -1.9313 -3.4445 0.0392 C.ar 1 UNK -0.0436 20 H -2.4686 1.3750 -1.0114 H 1 UNK 0.2028 21 H1 -0.6142 0.9006 -0.9756 H 1 UNK 0.0414 22 H2 -0.4530 2.3583 0.9095 H 1 UNK 0.0326 23 H3 -0.5843 0.9646 1.9924 H 1 UNK 0.0326 24 H4 -2.8104 0.5031 1.1661 H 1 UNK 0.0814 25 H5 -2.7174 2.1418 1.7804 H 1 UNK 0.0814 26 H6 1.3210 0.0388 -2.1500 H 1 UNK 0.0621 27 H7 1.4067 0.7479 1.9809 H 1 UNK 0.0621 28 H8 -1.8135 -0.7296 -1.9201 H 1 UNK 0.0636 29 H9 -2.6851 3.9944 0.2509 H 1 UNK 0.0777 30 H10 -2.6254 3.6862 -1.4680 H 1 UNK 0.0777 31 H11 -1.2425 3.3175 -0.4657 H 1 UNK 0.0777 32 H12 -4.6939 2.6284 0.3955 H 1 UNK 0.0777 33 H13 -4.6601 0.9934 -0.2197 H 1 UNK 0.0777 34 H14 -4.5985 2.3445 -1.3259 H 1 UNK 0.0777 35 H15 3.7559 -0.0389 -2.1928 H 1 UNK 0.0629 36 H16 3.8418 0.6718 1.9492 H 1 UNK 0.0629 37 H17 -2.7536 -2.9902 -1.8467 H 1 UNK 0.0619 38 H18 -0.9691 -3.5223 1.8818 H 1 UNK 0.0829 39 H19 -2.3149 -4.4008 0.0963 H 1 UNK 0.0633 @BOND 1 1 17 1 2 2 6 1 3 2 12 1 4 2 13 1 5 3 8 ar 6 3 18 ar 7 4 5 1 8 4 7 1 9 4 8 1 10 5 6 1 11 7 9 ar 12 7 10 ar 13 8 11 ar 14 9 14 ar 15 10 15 ar 16 11 16 ar 17 14 17 ar 18 15 17 ar 19 16 19 ar 20 18 19 ar 21 2 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 18 38 1 40 19 39 1 @MOLECULE FDBD00698 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 9.4863 1.4097 0.3868 Cl 1 UNK -0.0835 2 O 3.8280 -1.9095 0.7297 O.3 1 UNK -0.3836 3 O1 -4.4042 -0.4860 -2.0520 O.2 1 UNK -0.2743 4 N 0.9732 -0.2168 -0.6960 N.4 1 UNK 0.2354 5 N1 -2.8834 1.1154 -2.6417 N.am 1 UNK -0.3066 6 C 3.7970 -0.5999 0.1428 C.3 1 UNK 0.1005 7 C1 3.3233 -0.7055 -1.3253 C.3 1 UNK 0.0207 8 C2 2.7724 0.2462 0.9311 C.3 1 UNK 0.0207 9 C3 1.8498 -1.1110 -1.4588 C.3 1 UNK -0.0289 10 C4 1.3258 -0.2194 0.7280 C.3 1 UNK -0.0289 11 C5 -0.4283 -0.5939 -0.8780 C.3 1 UNK -0.0303 12 C6 -1.3407 0.4149 -0.1620 C.3 1 UNK 0.0095 13 C7 -2.8894 0.1390 -0.2345 C.3 1 UNK 0.1016 14 C8 5.2383 -0.0916 0.2059 C.ar 1 UNK -0.0157 15 C9 -3.0626 -1.3098 0.3582 C.ar 1 UNK -0.0279 16 C10 -3.7366 1.1434 0.6055 C.ar 1 UNK -0.0279 17 C11 -3.4414 0.2222 -1.7208 C.2 1 UNK 0.2302 18 C12 6.2476 -0.7761 -0.4695 C.ar 1 UNK -0.0545 19 C13 5.5401 1.0560 0.9375 C.ar 1 UNK -0.0545 20 C14 -3.3002 -1.4047 1.6890 C.ar 1 UNK -0.0573 21 C15 -5.0814 0.9354 0.6669 C.ar 1 UNK -0.0573 22 C16 -2.9596 -2.3450 -0.5102 C.ar 1 UNK -0.0573 23 C17 -3.0758 2.1626 1.2219 C.ar 1 UNK -0.0573 24 C18 7.5617 -0.3120 -0.4132 C.ar 1 UNK -0.0430 25 C19 6.8543 1.5202 0.9936 C.ar 1 UNK -0.0430 26 C20 7.8651 0.8361 0.3184 C.ar 1 UNK 0.0410 27 C21 -3.4531 -2.6878 2.2142 C.ar 1 UNK -0.0615 28 C22 -5.8392 1.8340 1.4178 C.ar 1 UNK -0.0615 29 C23 -3.1127 -3.6282 0.0148 C.ar 1 UNK -0.0615 30 C24 -3.8335 3.0611 1.9730 C.ar 1 UNK -0.0615 31 C25 -2.3049 2.4232 -2.3595 C.3 1 UNK 0.0029 32 C26 -2.9411 0.7806 -4.0614 C.3 1 UNK 0.0029 33 C27 -3.3594 -3.7996 1.3770 C.ar 1 UNK -0.0617 34 C28 -5.2152 2.8968 2.0708 C.ar 1 UNK -0.0617 35 H 2.9356 -2.2895 0.7196 H 1 UNK 0.2106 36 H1 1.1039 0.7304 -1.0512 H 1 UNK 0.2033 37 H2 3.9237 -1.4373 -1.8242 H 1 UNK 0.0348 38 H3 3.4260 0.2657 -1.7625 H 1 UNK 0.0348 39 H4 2.8512 1.2636 0.6092 H 1 UNK 0.0348 40 H5 3.0002 0.1365 1.9708 H 1 UNK 0.0348 41 H6 1.5712 -1.0729 -2.4912 H 1 UNK 0.0815 42 H7 1.7384 -2.1014 -1.0695 H 1 UNK 0.0815 43 H8 1.2191 -1.2116 1.1141 H 1 UNK 0.0815 44 H9 0.6732 0.4532 1.2443 H 1 UNK 0.0815 45 H10 -0.5888 -1.5695 -0.4690 H 1 UNK 0.0815 46 H11 -0.6588 -0.5964 -1.9229 H 1 UNK 0.0815 47 H12 -1.1618 1.3776 -0.5933 H 1 UNK 0.0333 48 H13 -1.0883 0.3375 0.8749 H 1 UNK 0.0333 49 H14 6.0227 -1.6255 -1.0107 H 1 UNK 0.0622 50 H15 4.7920 1.5616 1.4371 H 1 UNK 0.0622 51 H16 -3.3651 -0.5659 2.2866 H 1 UNK 0.0621 52 H17 -5.5232 0.1424 0.1760 H 1 UNK 0.0621 53 H18 -2.7763 -2.1910 -1.5140 H 1 UNK 0.0621 54 H19 -2.0526 2.2662 1.1364 H 1 UNK 0.0621 55 H20 8.3095 -0.8181 -0.9129 H 1 UNK 0.0632 56 H21 7.0788 2.3698 1.5347 H 1 UNK 0.0632 57 H22 -3.6355 -2.8146 3.2220 H 1 UNK 0.0618 58 H23 -6.8615 1.7125 1.4902 H 1 UNK 0.0618 59 H24 -3.0435 -4.4508 -0.6046 H 1 UNK 0.0618 60 H25 -3.3719 3.8474 2.4563 H 1 UNK 0.0618 61 H26 -2.2995 2.5903 -1.3026 H 1 UNK 0.0428 62 H27 -2.8885 3.1820 -2.8376 H 1 UNK 0.0428 63 H28 -1.3021 2.4573 -2.7311 H 1 UNK 0.0428 64 H29 -3.3762 -0.1895 -4.1817 H 1 UNK 0.0428 65 H30 -1.9515 0.7806 -4.4684 H 1 UNK 0.0428 66 H31 -3.5379 1.5053 -4.5748 H 1 UNK 0.0428 67 H32 -3.4726 -4.7490 1.7654 H 1 UNK 0.0618 68 H33 -5.7758 3.5617 2.6264 H 1 UNK 0.0618 @BOND 1 1 26 1 2 2 6 1 3 3 17 2 4 4 9 1 5 4 10 1 6 4 11 1 7 5 17 am 8 5 31 1 9 5 32 1 10 6 7 1 11 6 8 1 12 6 14 1 13 7 9 1 14 8 10 1 15 11 12 1 16 12 13 1 17 13 15 1 18 13 16 1 19 13 17 1 20 14 18 ar 21 14 19 ar 22 15 20 ar 23 15 22 ar 24 16 21 ar 25 16 23 ar 26 18 24 ar 27 19 25 ar 28 20 27 ar 29 21 28 ar 30 22 29 ar 31 23 30 ar 32 24 26 ar 33 25 26 ar 34 27 33 ar 35 28 34 ar 36 29 33 ar 37 30 34 ar 38 2 35 1 39 4 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 11 45 1 49 11 46 1 50 12 47 1 51 12 48 1 52 18 49 1 53 19 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 25 56 1 60 27 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 @MOLECULE FDBD00699 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 0.8658 3.4317 0.0490 Cl 1 UNK -0.0835 2 F 6.4798 -5.5099 -0.1250 F 1 UNK -0.2055 3 O 2.2649 -2.1733 -0.3951 O.2 1 UNK -0.2872 4 O1 6.7011 3.6813 -1.6054 O.2 1 UNK -0.2760 5 N 6.0343 -0.8721 0.9579 N.pl3 1 UNK -0.3428 6 N1 5.0594 2.7611 -0.3669 N.am 1 UNK -0.3293 7 C 6.4378 0.4593 1.3720 C.3 1 UNK 0.0096 8 C1 7.4326 1.0267 0.3434 C.3 1 UNK -0.0292 9 C2 4.8453 -1.1202 0.4829 C.2 1 UNK 0.0454 10 C3 7.3716 2.5654 0.3620 C.3 1 UNK 0.0252 11 C4 4.5701 -2.3775 0.1052 C.2 1 UNK 0.0457 12 C5 3.8376 0.0036 0.3725 C.ar 1 UNK -0.0034 13 C6 5.6398 -3.3900 0.2024 C.2 1 UNK -0.0138 14 C7 3.2692 -2.8650 -0.4042 C.2 1 UNK 0.1880 15 C8 3.1899 0.2619 -0.8391 C.ar 1 UNK -0.0514 16 C9 3.5606 0.8025 1.4856 C.ar 1 UNK -0.0514 17 C10 6.3474 3.0500 -0.6234 C.2 1 UNK 0.2105 18 C11 5.4785 -4.6420 -0.2371 C.2 1 UNK 0.1243 19 C12 3.1677 -4.2387 -0.9236 C.2 1 UNK -0.0116 20 C13 2.2732 1.3112 -0.9393 C.ar 1 UNK -0.0428 21 C14 2.6453 1.8534 1.3894 C.ar 1 UNK -0.0428 22 C15 4.2081 -5.0733 -0.8446 C.2 1 UNK -0.0228 23 C16 2.0044 2.1099 0.1748 C.ar 1 UNK 0.0410 24 H 6.6790 -1.6118 1.0382 H 1 UNK 0.1461 25 H1 4.3551 3.0596 -0.9867 H 1 UNK 0.1449 26 H2 4.8207 2.2511 0.4407 H 1 UNK 0.1449 27 H3 6.9056 0.4093 2.3330 H 1 UNK 0.0461 28 H4 5.5787 1.0944 1.4310 H 1 UNK 0.0461 29 H5 7.1768 0.6717 -0.6331 H 1 UNK 0.0285 30 H6 8.4229 0.7068 0.5921 H 1 UNK 0.0285 31 H7 8.3305 2.9614 0.1002 H 1 UNK 0.0359 32 H8 7.0990 2.8946 1.3429 H 1 UNK 0.0359 33 H9 6.5429 -3.1222 0.6240 H 1 UNK 0.0654 34 H10 3.3900 -0.3255 -1.6637 H 1 UNK 0.0624 35 H11 4.0346 0.6150 2.3829 H 1 UNK 0.0624 36 H12 2.2856 -4.5598 -1.3523 H 1 UNK 0.0657 37 H13 1.7953 1.4961 -1.8351 H 1 UNK 0.0632 38 H14 2.4428 2.4395 2.2144 H 1 UNK 0.0632 39 H15 4.1203 -6.0329 -1.2142 H 1 UNK 0.0647 @BOND 1 23 1 1 2 18 2 1 3 14 3 2 4 17 4 2 5 5 7 1 6 9 5 1 7 17 6 am 8 7 8 1 9 8 10 1 10 9 11 2 11 12 9 1 12 10 17 1 13 11 13 1 14 11 14 1 15 15 12 ar 16 12 16 ar 17 13 18 2 18 14 19 1 19 20 15 ar 20 16 21 ar 21 18 22 1 22 19 22 2 23 20 23 ar 24 21 23 ar 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 10 31 1 33 10 32 1 34 13 33 1 35 15 34 1 36 16 35 1 37 19 36 1 38 20 37 1 39 21 38 1 40 22 39 1 @MOLECULE FDBD00700 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.1875 -0.3190 1.8893 Cl 1 UNK -0.1139 2 F -3.2955 3.0021 -0.4421 F 1 UNK -0.2407 3 O 0.0368 -2.1733 -1.4581 O.3 1 UNK -0.3900 4 O1 5.2837 0.0329 -0.7780 O.2 1 UNK -0.2946 5 O2 6.1614 -2.1486 0.5218 O.3 1 UNK -0.3875 6 O3 -6.0971 -0.5609 1.4377 O.2 1 UNK -0.2879 7 C 2.0693 -0.1606 -0.2192 C.3 1 UNK -0.0167 8 C1 1.1145 1.0056 0.1109 C.3 1 UNK -0.0300 9 C2 -0.2885 0.8293 -0.4930 C.3 1 UNK -0.0121 10 C3 -0.9651 -0.4952 0.0459 C.3 1 UNK 0.0866 11 C4 3.3237 0.3429 0.5397 C.3 1 UNK 0.0281 12 C5 1.9389 2.2443 -0.2335 C.3 1 UNK -0.0461 13 C6 1.4638 -1.4598 0.3467 C.3 1 UNK -0.0188 14 C7 3.3734 1.8629 0.2155 C.3 1 UNK -0.0335 15 C8 0.0049 -1.7228 -0.1072 C.3 1 UNK 0.0761 16 C9 -2.4267 -0.6712 -0.5755 C.3 1 UNK 0.0321 17 C10 -1.1670 2.0703 -0.2557 C.3 1 UNK -0.0130 18 C11 2.3675 -0.3216 -1.7330 C.3 1 UNK -0.0586 19 C12 -2.5790 1.8973 -0.8049 C.3 1 UNK 0.1236 20 C13 -3.2198 0.6214 -0.3118 C.2 1 UNK -0.0212 21 C14 4.5873 -0.3646 0.1549 C.2 1 UNK 0.1623 22 C15 3.8329 2.6781 1.4204 C.3 1 UNK -0.0617 23 C16 -2.4404 -0.9018 -2.1085 C.3 1 UNK -0.0505 24 C17 -3.1286 -1.8893 0.0124 C.2 1 UNK -0.0687 25 C18 -4.3950 0.6438 0.3373 C.2 1 UNK -0.0121 26 C19 4.9491 -1.5844 0.9753 C.3 1 UNK 0.1025 27 C20 -4.2992 -1.8650 0.6570 C.2 1 UNK -0.0180 28 C21 -5.0178 -0.5927 0.8559 C.2 1 UNK 0.1788 29 H -0.8679 -2.3444 -1.7633 H 1 UNK 0.2099 30 H1 6.3763 -2.9275 1.0585 H 1 UNK 0.2100 31 H2 0.8117 1.0787 1.1346 H 1 UNK 0.0310 32 H3 -0.1856 0.7292 -1.5533 H 1 UNK 0.0323 33 H4 3.2512 0.1446 1.5887 H 1 UNK 0.0386 34 H5 1.5853 3.1000 0.3029 H 1 UNK 0.0271 35 H6 1.8830 2.5065 -1.2694 H 1 UNK 0.0271 36 H7 1.4788 -1.4011 1.4150 H 1 UNK 0.0296 37 H8 2.0563 -2.2678 -0.0287 H 1 UNK 0.0296 38 H9 4.0854 2.0770 -0.5540 H 1 UNK 0.0305 39 H10 -0.4010 -2.4660 0.5469 H 1 UNK 0.0611 40 H11 -0.7118 2.9106 -0.7370 H 1 UNK 0.0299 41 H12 -1.2441 2.2178 0.8013 H 1 UNK 0.0299 42 H13 2.7870 0.5867 -2.1125 H 1 UNK 0.0235 43 H14 1.4589 -0.5399 -2.2543 H 1 UNK 0.0235 44 H15 3.0623 -1.1226 -1.8764 H 1 UNK 0.0235 45 H16 -2.5534 1.8104 -1.8711 H 1 UNK 0.0699 46 H17 3.1630 2.5141 2.2385 H 1 UNK 0.0233 47 H18 3.8382 3.7176 1.1667 H 1 UNK 0.0233 48 H19 4.8197 2.3744 1.7011 H 1 UNK 0.0233 49 H20 -1.9601 -0.0799 -2.5971 H 1 UNK 0.0242 50 H21 -3.4520 -0.9773 -2.4488 H 1 UNK 0.0242 51 H22 -1.9185 -1.8073 -2.3376 H 1 UNK 0.0242 52 H23 -2.6639 -2.8044 -0.0956 H 1 UNK 0.0582 53 H24 -4.8753 1.5464 0.4776 H 1 UNK 0.0656 54 H25 5.0565 -1.2988 2.0009 H 1 UNK 0.0636 55 H26 4.1711 -2.3117 0.8722 H 1 UNK 0.0636 56 H27 -4.7032 -2.7432 1.0182 H 1 UNK 0.0653 @BOND 1 1 10 1 2 2 19 1 3 3 15 1 4 4 21 2 5 5 26 1 6 6 28 2 7 7 8 1 8 7 11 1 9 7 13 1 10 7 18 1 11 8 9 1 12 8 12 1 13 9 10 1 14 9 17 1 15 10 15 1 16 10 16 1 17 11 14 1 18 11 21 1 19 12 14 1 20 13 15 1 21 14 22 1 22 16 20 1 23 16 23 1 24 16 24 1 25 17 19 1 26 19 20 1 27 20 25 2 28 21 26 1 29 24 27 2 30 25 28 1 31 27 28 1 32 3 29 1 33 5 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 56 1 @MOLECULE FDBD00701 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.9088 -2.0427 -0.1408 S.O2 1 UNK 0.0756 2 O 0.6255 -0.5986 -1.2080 O.2 1 UNK -0.2499 3 O1 -1.6566 -2.3221 -1.5414 O.2 1 UNK -0.1499 4 O2 -2.5998 -3.0103 0.6891 O.2 1 UNK -0.1499 5 N 2.8588 -0.1246 0.3545 N.3 1 UNK -0.2258 6 N1 1.7155 -0.7441 0.8273 N.am 1 UNK -0.2309 7 N2 -0.4443 -1.5898 0.6156 N.am 1 UNK -0.1683 8 C 5.1509 1.9693 -0.2686 C.3 1 UNK -0.0518 9 C1 5.4446 0.6171 -0.9146 C.3 1 UNK -0.0518 10 C2 3.7074 2.1778 0.1806 C.3 1 UNK -0.0386 11 C3 5.3676 -0.5295 0.0889 C.3 1 UNK -0.0386 12 C4 3.1354 1.0989 1.1042 C.3 1 UNK 0.0168 13 C5 3.9596 -1.0882 0.3171 C.3 1 UNK 0.0168 14 C6 0.6549 -0.9357 -0.0279 C.2 1 UNK 0.3327 15 C7 -2.8069 -0.5218 -0.0763 C.ar 1 UNK 0.1086 16 C8 -2.6936 0.3751 -1.1246 C.ar 1 UNK -0.0348 17 C9 -3.6069 -0.2552 1.0215 C.ar 1 UNK -0.0348 18 C10 -4.2137 1.8603 0.0249 C.ar 1 UNK -0.0503 19 C11 -3.4024 1.5755 -1.0734 C.ar 1 UNK -0.0570 20 C12 -4.3158 0.9449 1.0724 C.ar 1 UNK -0.0570 21 C13 -4.9714 3.1436 0.0795 C.3 1 UNK -0.0397 22 H 1.6616 -1.0439 1.7635 H 1 UNK 0.1708 23 H1 -0.3487 -1.7959 1.5735 H 1 UNK 0.1782 24 H2 5.3899 2.7336 -0.9783 H 1 UNK 0.0266 25 H3 5.7458 2.0081 0.6200 H 1 UNK 0.0266 26 H4 6.4285 0.6422 -1.3345 H 1 UNK 0.0266 27 H5 4.7043 0.4450 -1.6677 H 1 UNK 0.0266 28 H6 3.0938 2.2197 -0.6949 H 1 UNK 0.0278 29 H7 3.7088 3.0810 0.7542 H 1 UNK 0.0278 30 H8 5.7421 -0.1768 1.0271 H 1 UNK 0.0278 31 H9 5.9469 -1.3297 -0.3222 H 1 UNK 0.0278 32 H10 3.8440 0.8854 1.8770 H 1 UNK 0.0443 33 H11 2.2214 1.4574 1.5296 H 1 UNK 0.0443 34 H12 3.7554 -1.7805 -0.4728 H 1 UNK 0.0443 35 H13 3.9868 -1.5161 1.2974 H 1 UNK 0.0443 36 H14 -2.0918 0.1583 -1.9345 H 1 UNK 0.0637 37 H15 -3.6780 -0.9365 1.7933 H 1 UNK 0.0637 38 H16 -3.3265 2.2529 -1.8482 H 1 UNK 0.0621 39 H17 -4.9159 1.1556 1.8851 H 1 UNK 0.0621 40 H18 -4.7714 3.7137 -0.8036 H 1 UNK 0.0278 41 H19 -4.6670 3.7011 0.9406 H 1 UNK 0.0278 42 H20 -6.0194 2.9367 0.1407 H 1 UNK 0.0278 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 15 1 5 2 14 2 6 5 6 1 7 5 12 1 8 5 13 1 9 6 14 am 10 7 14 am 11 8 9 1 12 8 10 1 13 9 11 1 14 10 12 1 15 11 13 1 16 15 16 ar 17 15 17 ar 18 16 19 ar 19 17 20 ar 20 18 19 ar 21 18 20 ar 22 18 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 16 36 1 38 17 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 @MOLECULE FDBD00702 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4014 -2.9595 0.7177 O.3 1 UNK -0.5033 2 O1 -5.1597 -3.5155 -0.3702 O.3 1 UNK -0.5068 3 O2 5.5923 -2.3168 -0.8679 O.3 1 UNK -0.5033 4 N 0.0725 3.0340 0.3742 N.4 1 UNK 0.2292 5 C -1.0186 3.2482 -0.5768 C.3 1 UNK -0.0252 6 C1 -1.8221 1.9521 -0.7921 C.3 1 UNK -0.0060 7 C2 -2.4482 1.3587 0.4791 C.3 1 UNK -0.0226 8 C3 0.9519 1.9697 -0.0828 C.3 1 UNK -0.0294 9 C4 -1.9314 4.3633 -0.0654 C.3 1 UNK -0.0216 10 C5 2.0939 1.7395 0.9076 C.3 1 UNK 0.0128 11 C6 -3.1728 0.0560 0.2517 C.ar 1 UNK -0.0469 12 C7 3.0263 0.6530 0.4345 C.ar 1 UNK -0.0387 13 C8 -4.5214 0.0741 -0.0700 C.ar 1 UNK -0.0551 14 C9 -2.4783 -1.1384 0.3691 C.ar 1 UNK -0.0551 15 C10 2.7801 -0.6620 0.7986 C.ar 1 UNK -0.0132 16 C11 4.1153 0.9873 -0.3564 C.ar 1 UNK -0.0547 17 C12 -5.1915 -1.1312 -0.2794 C.ar 1 UNK -0.0199 18 C13 -3.1485 -2.3436 0.1595 C.ar 1 UNK -0.0199 19 C14 3.6431 -1.6668 0.3615 C.ar 1 UNK 0.1585 20 C15 -4.5051 -2.3401 -0.1647 C.ar 1 UNK 0.1169 21 C16 4.9784 -0.0174 -0.7934 C.ar 1 UNK -0.0163 22 C17 4.7423 -1.3446 -0.4344 C.ar 1 UNK 0.1582 23 H 2.6607 -3.1674 1.2526 H 1 UNK 0.2923 24 H1 -6.0710 -3.5124 -0.5880 H 1 UNK 0.2921 25 H2 5.4412 -3.2108 -0.6315 H 1 UNK 0.2923 26 H3 -0.3190 2.7786 1.2808 H 1 UNK 0.2016 27 H4 0.6133 3.8953 0.4519 H 1 UNK 0.2016 28 H5 -0.6024 3.5369 -1.5193 H 1 UNK 0.0848 29 H6 -1.1646 1.2195 -1.2116 H 1 UNK 0.0323 30 H7 -2.6374 2.2087 -1.4358 H 1 UNK 0.0323 31 H8 -3.1455 2.0678 0.8739 H 1 UNK 0.0315 32 H9 -1.6444 1.1535 1.1549 H 1 UNK 0.0315 33 H10 1.3622 2.2389 -1.0336 H 1 UNK 0.0817 34 H11 0.3824 1.0673 -0.1623 H 1 UNK 0.0817 35 H12 -2.3494 4.0778 0.8773 H 1 UNK 0.0284 36 H13 -2.7198 4.5299 -0.7694 H 1 UNK 0.0284 37 H14 -1.3637 5.2624 0.0538 H 1 UNK 0.0284 38 H15 1.6817 1.4562 1.8535 H 1 UNK 0.0365 39 H16 2.6529 2.6479 0.9919 H 1 UNK 0.0365 40 H17 -5.0248 0.9711 -0.1537 H 1 UNK 0.0621 41 H18 -1.4747 -1.1357 0.6094 H 1 UNK 0.0621 42 H19 1.9656 -0.8953 1.3878 H 1 UNK 0.0658 43 H20 4.2855 1.9706 -0.6193 H 1 UNK 0.0621 44 H21 -6.1952 -1.1286 -0.5192 H 1 UNK 0.0654 45 H22 -2.6406 -3.2379 0.2443 H 1 UNK 0.0654 46 H23 5.7917 0.2210 -1.3823 H 1 UNK 0.0655 @BOND 1 1 19 1 2 2 20 1 3 3 22 1 4 4 5 1 5 4 8 1 6 5 6 1 7 5 9 1 8 6 7 1 9 7 11 1 10 8 10 1 11 10 12 1 12 11 13 ar 13 11 14 ar 14 12 15 ar 15 12 16 ar 16 13 17 ar 17 14 18 ar 18 15 19 ar 19 16 21 ar 20 17 20 ar 21 18 20 ar 22 19 22 ar 23 21 22 ar 24 1 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 4 27 1 29 5 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 7 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 13 40 1 42 14 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 21 46 1 @MOLECULE FDBD00703 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.1439 4.4764 -1.0800 Cl 1 UNK -0.0835 2 O 2.0677 -3.1800 -1.3667 O.3 1 UNK -0.3636 3 O1 2.9712 -2.6678 1.0456 O.2 1 UNK -0.2705 4 N 2.4790 -0.4398 0.9569 N.am 1 UNK -0.2812 5 N1 0.2518 -1.7970 -0.5518 N.2 1 UNK -0.2428 6 C 0.5409 0.6254 -0.1840 C.ar 1 UNK 0.0232 7 C1 -0.2462 -0.6403 -0.2772 C.2 1 UNK 0.0780 8 C2 1.7747 0.6859 0.4829 C.ar 1 UNK 0.0428 9 C3 -1.7114 -0.5938 -0.0029 C.ar 1 UNK 0.0007 10 C4 1.6704 -1.9165 -0.8383 C.3 1 UNK 0.2246 11 C5 -0.0366 1.8043 -0.6836 C.ar 1 UNK -0.0324 12 C6 2.3563 1.9383 0.7308 C.ar 1 UNK -0.0385 13 C7 2.4037 -1.7318 0.4791 C.2 1 UNK 0.2686 14 C8 0.5789 3.0375 -0.4725 C.ar 1 UNK 0.0417 15 C9 1.7655 3.1065 0.2493 C.ar 1 UNK -0.0416 16 C10 -2.2128 0.3472 0.8874 C.ar 1 UNK -0.0526 17 C11 -2.5575 -1.4916 -0.6414 C.ar 1 UNK -0.0526 18 C12 -3.5832 0.3910 1.1439 C.ar 1 UNK -0.0611 19 C13 -3.9280 -1.4476 -0.3849 C.ar 1 UNK -0.0611 20 C14 -4.4407 -0.5063 0.5077 C.ar 1 UNK -0.0617 21 H 1.6172 -3.3330 -2.2120 H 1 UNK 0.2125 22 H1 3.0920 -0.2870 1.7120 H 1 UNK 0.1550 23 H2 1.9018 -1.1842 -1.5833 H 1 UNK 0.0952 24 H3 -0.9227 1.7574 -1.2106 H 1 UNK 0.0639 25 H4 3.2310 1.9959 1.2755 H 1 UNK 0.0637 26 H5 2.2086 4.0212 0.4285 H 1 UNK 0.0633 27 H6 -1.5754 1.0098 1.3562 H 1 UNK 0.0624 28 H7 -2.1747 -2.1866 -1.3012 H 1 UNK 0.0624 29 H8 -3.9626 1.0873 1.8044 H 1 UNK 0.0618 30 H9 -4.5626 -2.1115 -0.8556 H 1 UNK 0.0618 31 H10 -5.4546 -0.4738 0.6974 H 1 UNK 0.0618 @BOND 1 1 14 1 2 2 10 1 3 3 13 2 4 4 8 1 5 4 13 am 6 5 7 2 7 5 10 1 8 6 7 1 9 6 8 ar 10 6 11 ar 11 7 9 1 12 8 12 ar 13 9 16 ar 14 9 17 ar 15 10 13 1 16 11 14 ar 17 12 15 ar 18 14 15 ar 19 16 18 ar 20 17 19 ar 21 18 20 ar 22 19 20 ar 23 2 21 1 24 4 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 19 30 1 33 20 31 1 @MOLECULE FDBD00704 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2815 -2.1288 1.9543 O.2 1 UNK -0.2917 2 O1 6.3453 1.8191 -1.0693 O.3 1 UNK -0.4914 3 O2 7.0636 -0.1212 0.7814 O.3 1 UNK -0.4914 4 N -3.9852 -0.7888 -0.9485 N.4 1 UNK 0.2385 5 C -1.0653 -0.9860 -0.7739 C.3 1 UNK -0.0308 6 C1 0.1794 -1.6134 -0.1526 C.3 1 UNK -0.0397 7 C2 1.0453 -0.5699 0.5272 C.3 1 UNK 0.0264 8 C3 -1.9203 -2.0426 -1.4816 C.3 1 UNK -0.0095 9 C4 -1.9058 -0.2646 0.2852 C.3 1 UNK -0.0095 10 C5 -3.2186 -1.4382 -2.0203 C.3 1 UNK -0.0313 11 C6 -3.2049 0.2806 -0.3116 C.3 1 UNK -0.0313 12 C7 1.6075 0.4743 -0.4648 C.3 1 UNK -0.0170 13 C8 2.2700 -1.2024 1.1640 C.2 1 UNK 0.1669 14 C9 3.0843 0.4442 -0.2292 C.ar 1 UNK -0.0325 15 C10 3.4659 -0.5208 0.6944 C.ar 1 UNK 0.0246 16 C11 -5.2467 -0.2616 -1.4685 C.3 1 UNK -0.0059 17 C12 4.0475 1.2382 -0.8305 C.ar 1 UNK -0.0124 18 C13 4.7824 -0.7390 1.0561 C.ar 1 UNK -0.0056 19 C14 -6.0955 0.3384 -0.3793 C.ar 1 UNK -0.0029 20 C15 5.3885 1.0429 -0.4833 C.ar 1 UNK 0.1618 21 C16 5.7529 0.0609 0.4531 C.ar 1 UNK 0.1622 22 C17 -7.0048 -0.4623 0.2979 C.ar 1 UNK -0.0535 23 C18 -5.9570 1.6838 -0.0677 C.ar 1 UNK -0.0535 24 C19 -7.7912 0.0937 1.3069 C.ar 1 UNK -0.0613 25 C20 -6.7433 2.2397 0.9415 C.ar 1 UNK -0.0613 26 C21 -7.6603 1.4447 1.6288 C.ar 1 UNK -0.0617 27 C22 6.6825 3.0370 -0.4101 C.3 1 UNK 0.0790 28 C23 7.8022 -1.0578 0.0004 C.3 1 UNK 0.0790 29 H -4.1926 -1.4921 -0.2395 H 1 UNK 0.2037 30 H1 -0.7348 -0.2701 -1.4972 H 1 UNK 0.0305 31 H2 0.7494 -2.0911 -0.9219 H 1 UNK 0.0275 32 H3 -0.1336 -2.3230 0.5845 H 1 UNK 0.0275 33 H4 0.4017 -0.1091 1.2471 H 1 UNK 0.0384 34 H5 -2.1599 -2.8198 -0.7863 H 1 UNK 0.0319 35 H6 -1.3613 -2.4317 -2.3068 H 1 UNK 0.0319 36 H7 -1.3380 0.5491 0.6857 H 1 UNK 0.0319 37 H8 -2.1558 -0.9665 1.0531 H 1 UNK 0.0319 38 H9 -2.9814 -0.7120 -2.7694 H 1 UNK 0.0814 39 H10 -3.8135 -2.2254 -2.4342 H 1 UNK 0.0814 40 H11 -3.7892 0.7222 0.4684 H 1 UNK 0.0814 41 H12 -2.9573 1.0091 -1.0552 H 1 UNK 0.0814 42 H13 1.2099 1.4461 -0.2590 H 1 UNK 0.0320 43 H14 1.3494 0.2564 -1.4801 H 1 UNK 0.0320 44 H15 -5.7902 -1.0587 -1.9313 H 1 UNK 0.0867 45 H16 -5.0182 0.5098 -2.1740 H 1 UNK 0.0867 46 H17 3.7813 1.9585 -1.5200 H 1 UNK 0.0658 47 H18 5.0367 -1.4645 1.7445 H 1 UNK 0.0662 48 H19 -7.0983 -1.4614 0.0567 H 1 UNK 0.0622 49 H20 -5.2774 2.2685 -0.5788 H 1 UNK 0.0622 50 H21 -8.4699 -0.4944 1.8153 H 1 UNK 0.0618 51 H22 -6.6465 3.2392 1.1796 H 1 UNK 0.0618 52 H23 -8.2420 1.8559 2.3755 H 1 UNK 0.0618 53 H24 7.4392 3.5472 -0.9686 H 1 UNK 0.0660 54 H25 7.0484 2.8215 0.5720 H 1 UNK 0.0660 55 H26 5.8130 3.6566 -0.3388 H 1 UNK 0.0660 56 H27 8.8091 -1.1058 0.3591 H 1 UNK 0.0660 57 H28 7.8027 -0.7467 -1.0234 H 1 UNK 0.0660 58 H29 7.3491 -2.0239 0.0793 H 1 UNK 0.0660 @BOND 1 1 13 2 2 2 20 1 3 2 27 1 4 3 21 1 5 3 28 1 6 4 10 1 7 4 11 1 8 4 16 1 9 5 6 1 10 5 8 1 11 5 9 1 12 6 7 1 13 7 12 1 14 7 13 1 15 8 10 1 16 9 11 1 17 12 14 1 18 13 15 1 19 14 15 ar 20 14 17 ar 21 15 18 ar 22 16 19 1 23 17 20 ar 24 18 21 ar 25 19 22 ar 26 19 23 ar 27 20 21 ar 28 22 24 ar 29 23 25 ar 30 24 26 ar 31 25 26 ar 32 4 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 18 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 28 58 1 @MOLECULE FDBD00705 54 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1107 -0.4744 1.1470 O.3 1 UNK -0.4813 2 O1 1.0659 -2.3162 0.5726 O.3 1 UNK -0.3820 3 O2 -3.1636 -1.6614 -1.2907 O.3 1 UNK -0.3881 4 O3 -4.7303 1.8279 0.3521 O.3 1 UNK -0.5033 5 N 2.0089 0.2715 0.8437 N.4 1 UNK 0.2399 6 C -0.7345 -0.6759 0.7413 C.3 1 UNK 0.0775 7 C1 0.3700 -1.2764 -0.1402 C.3 1 UNK 0.1219 8 C2 1.3736 -0.1139 -0.4450 C.3 1 UNK 0.0136 9 C3 -2.0482 -1.4671 0.9125 C.3 1 UNK 0.1387 10 C4 -0.1224 -0.2116 2.0872 C.3 1 UNK 0.0036 11 C5 -1.3406 0.5165 0.0877 C.ar 1 UNK 0.0142 12 C6 -0.1961 -1.9794 -1.3821 C.3 1 UNK -0.0153 13 C7 -2.4470 -2.3773 -0.2820 C.3 1 UNK 0.0930 14 C8 0.6980 1.0734 -1.2168 C.3 1 UNK 0.0187 15 C9 1.0773 0.7353 1.8787 C.3 1 UNK -0.0305 16 C10 -1.2475 -3.0249 -0.9725 C.3 1 UNK -0.0205 17 C11 -0.7035 1.3930 -0.7685 C.ar 1 UNK -0.0343 18 C12 -2.6725 0.6252 0.4387 C.ar 1 UNK 0.1664 19 C13 3.1361 1.1845 0.6904 C.3 1 UNK -0.0286 20 C14 4.1161 0.6863 -0.3487 C.3 1 UNK -0.0008 21 C15 -1.4530 2.4775 -1.2233 C.ar 1 UNK -0.0544 22 C16 4.7423 -0.6903 -0.0437 C.3 1 UNK -0.0454 23 C17 5.5382 1.2737 -0.2317 C.3 1 UNK -0.0454 24 C18 -3.4244 1.6968 0.0158 C.ar 1 UNK 0.1588 25 C19 6.0646 -0.1278 -0.6055 C.3 1 UNK -0.0522 26 C20 -2.7971 2.6354 -0.8173 C.ar 1 UNK -0.0162 27 H 1.4571 -1.9484 1.3804 H 1 UNK 0.2105 28 H1 -3.9378 -1.2320 -0.8942 H 1 UNK 0.2099 29 H2 -5.1365 1.1936 0.9094 H 1 UNK 0.2923 30 H3 2.3831 -0.6126 1.1884 H 1 UNK 0.2037 31 H4 2.1380 -0.4381 -1.1199 H 1 UNK 0.0883 32 H5 -1.9050 -2.1463 1.7268 H 1 UNK 0.0769 33 H6 0.2066 -1.0716 2.6323 H 1 UNK 0.0328 34 H7 -0.8761 0.3228 2.6268 H 1 UNK 0.0328 35 H8 0.6001 -2.4662 -1.9056 H 1 UNK 0.0296 36 H9 -0.6589 -1.2501 -2.0136 H 1 UNK 0.0296 37 H10 -3.0625 -3.1323 0.1608 H 1 UNK 0.0630 38 H11 0.6671 0.8216 -2.2563 H 1 UNK 0.0369 39 H12 1.2879 1.9428 -1.0140 H 1 UNK 0.0369 40 H13 0.7053 1.6975 1.5946 H 1 UNK 0.0815 41 H14 1.6188 0.7691 2.8009 H 1 UNK 0.0815 42 H15 -0.7970 -3.7255 -0.3008 H 1 UNK 0.0292 43 H16 -1.5956 -3.5137 -1.8584 H 1 UNK 0.0292 44 H17 3.6409 1.2743 1.6295 H 1 UNK 0.0817 45 H18 2.7587 2.1326 0.3685 H 1 UNK 0.0817 46 H19 3.5053 0.8501 -1.2118 H 1 UNK 0.0352 47 H20 -1.0240 3.1678 -1.8593 H 1 UNK 0.0622 48 H21 4.3288 -1.5037 -0.6025 H 1 UNK 0.0270 49 H22 4.6844 -1.1353 0.9276 H 1 UNK 0.0270 50 H23 5.8061 1.6053 0.7497 H 1 UNK 0.0270 51 H24 5.8339 2.1508 -0.7685 H 1 UNK 0.0270 52 H25 6.2090 -0.2867 -1.6537 H 1 UNK 0.0266 53 H26 7.0173 -0.4819 -0.2710 H 1 UNK 0.0266 54 H27 -3.3288 3.4587 -1.1405 H 1 UNK 0.0655 @BOND 1 1 9 1 2 1 18 1 3 2 7 1 4 3 13 1 5 4 24 1 6 5 8 1 7 5 15 1 8 5 19 1 9 6 7 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 12 1 15 8 14 1 16 9 13 1 17 10 15 1 18 11 17 ar 19 11 18 ar 20 12 16 1 21 13 16 1 22 14 17 1 23 17 21 ar 24 18 24 ar 25 19 20 1 26 20 22 1 27 20 23 1 28 21 26 ar 29 22 25 1 30 23 25 1 31 24 26 ar 32 2 27 1 33 3 28 1 34 4 29 1 35 5 30 1 36 8 31 1 37 9 32 1 38 10 33 1 39 10 34 1 40 12 35 1 41 12 36 1 42 13 37 1 43 14 38 1 44 14 39 1 45 15 40 1 46 15 41 1 47 16 42 1 48 16 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 21 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 25 52 1 58 25 53 1 59 26 54 1 @MOLECULE FDBD00706 68 72 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.7741 2.8684 -0.5717 Cl 1 UNK -0.0835 2 Cl1 8.3273 -1.3447 -1.0583 Cl 1 UNK -0.0835 3 N -2.1418 -0.7641 0.0646 N.pl3 1 UNK -0.1870 4 N1 0.1115 -2.4931 0.3732 N.4 1 UNK 0.2408 5 N2 3.2159 1.1158 0.6377 N.pl3 1 UNK -0.3356 6 N3 1.0966 2.8856 0.3546 N.2 1 UNK -0.2876 7 C -0.8510 -0.2176 0.2001 C.3 1 UNK 0.1966 8 C1 0.2660 -1.2040 0.3552 C.3 1 UNK 0.0428 9 C2 -2.3098 -2.1902 0.0836 C.3 1 UNK 0.1914 10 C3 -0.5253 1.0867 0.2080 C.3 1 UNK 0.0541 11 C4 0.8550 1.6108 0.3556 C.2 1 UNK 0.0405 12 C5 -1.1814 -3.0176 0.2385 C.3 1 UNK 0.0404 13 C6 1.9513 0.6196 0.5043 C.3 1 UNK 0.0641 14 C7 1.6456 -0.6813 0.5002 C.3 1 UNK 0.0201 15 C8 -3.2426 0.0998 -0.0865 C.ar 1 UNK 0.1968 16 C9 -3.5717 -2.8027 -0.0504 C.3 1 UNK 0.0143 17 C10 -0.0858 3.7158 0.1989 C.3 1 UNK 0.0452 18 C11 -1.3285 -4.4122 0.2601 C.3 1 UNK -0.0035 19 C12 -3.9298 0.5621 1.0377 C.ar 1 UNK 0.0100 20 C13 -3.6517 0.4964 -1.3613 C.ar 1 UNK 0.0100 21 C14 -3.7060 -4.1926 -0.0274 C.3 1 UNK -0.0467 22 C15 -2.5847 -4.9976 0.1285 C.3 1 UNK -0.0475 23 C16 4.4240 0.5339 0.2370 C.ar 1 UNK 0.0277 24 C17 0.1294 5.0260 0.9418 C.3 1 UNK -0.0429 25 C18 -0.3378 3.9434 -1.2842 C.3 1 UNK -0.0429 26 C19 -5.0214 1.4173 0.8878 C.ar 1 UNK -0.0372 27 C20 -4.7433 1.3516 -1.5112 C.ar 1 UNK -0.0372 28 C21 -5.4282 1.8120 -0.3867 C.ar 1 UNK 0.0414 29 C22 5.6057 0.8001 0.9396 C.ar 1 UNK -0.0395 30 C23 4.4653 -0.3205 -0.8715 C.ar 1 UNK -0.0395 31 C24 6.8099 0.2210 0.5397 C.ar 1 UNK -0.0416 32 C25 5.6695 -0.8997 -1.2715 C.ar 1 UNK -0.0416 33 C26 6.8418 -0.6289 -0.5658 C.ar 1 UNK 0.0411 34 H 0.4799 -2.8273 1.2637 H 1 UNK 0.2024 35 H1 0.5972 -2.8127 -0.4649 H 1 UNK 0.2024 36 H2 3.2874 1.9966 1.0717 H 1 UNK 0.1467 37 H3 -1.5756 0.5582 0.0660 H 1 UNK 0.1119 38 H4 -0.7585 -1.4856 0.2288 H 1 UNK 0.0918 39 H5 -2.9685 -1.3484 0.0348 H 1 UNK 0.1115 40 H6 -1.0832 1.5168 1.0134 H 1 UNK 0.0392 41 H7 -0.7258 1.3455 -0.8107 H 1 UNK 0.0392 42 H8 -1.6527 -2.0580 0.1951 H 1 UNK 0.0917 43 H9 2.5654 -0.2527 0.5872 H 1 UNK 0.0561 44 H10 2.2049 -1.1091 -0.3054 H 1 UNK 0.0344 45 H11 1.8600 -0.9459 1.5146 H 1 UNK 0.0344 46 H12 -3.9703 -2.4747 -0.9876 H 1 UNK 0.0331 47 H13 -4.0727 -2.5045 0.8468 H 1 UNK 0.0331 48 H14 -0.9479 3.2360 0.6131 H 1 UNK 0.0538 49 H15 -0.9323 -4.7466 1.1961 H 1 UNK 0.0322 50 H16 -0.8285 -4.7181 -0.6351 H 1 UNK 0.0322 51 H17 -3.6295 0.2705 1.9810 H 1 UNK 0.0683 52 H18 -3.1456 0.1562 -2.1939 H 1 UNK 0.0683 53 H19 -4.1615 -4.4740 -0.9538 H 1 UNK 0.0267 54 H20 -4.2622 -4.3705 0.8692 H 1 UNK 0.0267 55 H21 -2.7458 -5.5874 1.0066 H 1 UNK 0.0267 56 H22 -2.5204 -5.5187 -0.8038 H 1 UNK 0.0267 57 H23 0.9883 5.5248 0.5438 H 1 UNK 0.0250 58 H24 0.2833 4.8254 1.9815 H 1 UNK 0.0250 59 H25 -0.7321 5.6493 0.8225 H 1 UNK 0.0250 60 H26 0.5130 4.4233 -1.7210 H 1 UNK 0.0250 61 H27 -1.2003 4.5643 -1.4083 H 1 UNK 0.0250 62 H28 -0.5032 3.0026 -1.7664 H 1 UNK 0.0250 63 H29 -5.5281 1.7580 1.7198 H 1 UNK 0.0634 64 H30 -5.0442 1.6437 -2.4541 H 1 UNK 0.0634 65 H31 5.5855 1.4284 1.7580 H 1 UNK 0.0636 66 H32 3.5997 -0.5229 -1.3957 H 1 UNK 0.0636 67 H33 7.6773 0.4213 1.0617 H 1 UNK 0.0633 68 H34 5.6931 -1.5285 -2.0895 H 1 UNK 0.0633 @BOND 1 1 28 1 2 2 33 1 3 3 7 1 4 3 9 1 5 3 15 1 6 4 8 1 7 4 12 1 8 5 13 1 9 5 23 1 10 6 11 2 11 6 17 1 12 7 8 1 13 7 10 1 14 8 14 1 15 9 12 1 16 9 16 1 17 10 11 1 18 11 13 1 19 12 18 1 20 13 14 1 21 15 19 ar 22 15 20 ar 23 16 21 1 24 17 24 1 25 17 25 1 26 18 22 1 27 19 26 ar 28 20 27 ar 29 21 22 1 30 23 29 ar 31 23 30 ar 32 26 28 ar 33 27 28 ar 34 29 31 ar 35 30 32 ar 36 31 33 ar 37 32 33 ar 38 4 34 1 39 4 35 1 40 5 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 10 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 18 49 1 54 18 50 1 55 19 51 1 56 20 52 1 57 21 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 24 57 1 62 24 58 1 63 24 59 1 64 25 60 1 65 25 61 1 66 25 62 1 67 26 63 1 68 27 64 1 69 29 65 1 70 30 66 1 71 31 67 1 72 32 68 1 @MOLECULE FDBD00707 64 68 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.7973 2.5166 1.6635 F 1 UNK -0.2407 2 O -2.7844 0.5421 -1.1985 O.3 1 UNK -0.3320 3 O1 -3.3393 2.3038 0.2549 O.3 1 UNK -0.3426 4 O2 0.7682 -2.8775 0.6493 O.3 1 UNK -0.3915 5 O3 -4.8910 -0.6696 0.9805 O.2 1 UNK -0.2918 6 O4 -5.2423 -2.5025 -1.0487 O.3 1 UNK -0.3874 7 O5 5.8540 0.6662 -2.3823 O.2 1 UNK -0.2927 8 C -1.4261 -0.6722 0.4799 C.3 1 UNK 0.0121 9 C1 -0.5410 0.5827 0.6561 C.3 1 UNK -0.0267 10 C2 0.8917 0.2594 1.0999 C.3 1 UNK -0.0286 11 C3 -2.7725 0.0091 0.1236 C.3 1 UNK 0.1640 12 C4 1.5600 -0.6429 -0.0031 C.3 1 UNK -0.0026 13 C5 -1.3991 1.5121 1.5166 C.3 1 UNK -0.0196 14 C6 -2.8426 1.2286 1.0467 C.3 1 UNK 0.0987 15 C7 -0.7935 -1.5323 -0.6315 C.3 1 UNK -0.0178 16 C8 0.6880 -1.8829 -0.3615 C.3 1 UNK 0.0597 17 C9 3.0761 -0.9293 0.3239 C.3 1 UNK -0.0022 18 C10 1.6959 1.5523 1.3388 C.3 1 UNK -0.0143 19 C11 -1.5937 -1.4960 1.7860 C.3 1 UNK -0.0561 20 C12 3.7314 0.4534 0.4663 C.2 1 UNK -0.0266 21 C13 3.1811 1.3004 1.5872 C.3 1 UNK 0.1232 22 C14 -3.9573 -0.9072 0.2157 C.2 1 UNK 0.1931 23 C15 -3.3191 1.8658 -1.1050 C.3 1 UNK 0.1663 24 C16 3.7959 -1.7514 -0.7821 C.3 1 UNK -0.0365 25 C17 3.2788 -1.7347 1.6330 C.3 1 UNK -0.0554 26 C18 4.1145 -0.9450 -2.0274 C.3 1 UNK 0.0107 27 C19 4.6300 0.9576 -0.3956 C.2 1 UNK -0.0167 28 C20 -3.9320 -2.1278 -0.6796 C.3 1 UNK 0.1053 29 C21 -2.4443 2.8105 -1.9197 C.3 1 UNK -0.0108 30 C22 -4.7491 1.8701 -1.6381 C.3 1 UNK -0.0108 31 C23 4.9645 0.2407 -1.6490 C.2 1 UNK 0.1562 32 H 1.6987 -3.0948 0.8159 H 1 UNK 0.2098 33 H1 -5.2058 -3.2848 -1.6211 H 1 UNK 0.2100 34 H2 -0.2953 1.0934 -0.2515 H 1 UNK 0.0311 35 H3 0.8777 -0.2707 2.0292 H 1 UNK 0.0308 36 H4 1.5913 -0.0951 -0.9217 H 1 UNK 0.0337 37 H5 -1.1381 2.5359 1.3474 H 1 UNK 0.0294 38 H6 -1.2662 1.3426 2.5647 H 1 UNK 0.0294 39 H7 -3.4732 1.0871 1.8994 H 1 UNK 0.0631 40 H8 -0.8528 -0.9933 -1.5539 H 1 UNK 0.0297 41 H9 -1.3366 -2.4535 -0.6687 H 1 UNK 0.0297 42 H10 1.0946 -2.2665 -1.2739 H 1 UNK 0.0596 43 H11 1.2887 2.0532 2.1922 H 1 UNK 0.0299 44 H12 1.6182 2.1435 0.4503 H 1 UNK 0.0299 45 H13 -2.0338 -0.8800 2.5422 H 1 UNK 0.0236 46 H14 -0.6355 -1.8379 2.1175 H 1 UNK 0.0236 47 H15 -2.2273 -2.3375 1.5981 H 1 UNK 0.0236 48 H16 3.3497 0.7691 2.5005 H 1 UNK 0.0699 49 H17 3.1646 -2.5691 -1.0608 H 1 UNK 0.0278 50 H18 4.7287 -2.0789 -0.3729 H 1 UNK 0.0278 51 H19 2.8047 -1.2224 2.4440 H 1 UNK 0.0238 52 H20 4.3253 -1.8302 1.8346 H 1 UNK 0.0238 53 H21 2.8463 -2.7073 1.5240 H 1 UNK 0.0238 54 H22 3.2044 -0.6041 -2.4750 H 1 UNK 0.0345 55 H23 4.6451 -1.5582 -2.7255 H 1 UNK 0.0345 56 H24 5.0930 1.8549 -0.1825 H 1 UNK 0.0653 57 H25 -3.3687 -1.9050 -1.5616 H 1 UNK 0.0637 58 H26 -3.4800 -2.9373 -0.1454 H 1 UNK 0.0637 59 H27 -1.4467 2.7953 -1.5331 H 1 UNK 0.0281 60 H28 -2.8365 3.8040 -1.8558 H 1 UNK 0.0281 61 H29 -2.4354 2.4956 -2.9423 H 1 UNK 0.0281 62 H30 -5.3489 1.2025 -1.0555 H 1 UNK 0.0281 63 H31 -4.7499 1.5512 -2.6595 H 1 UNK 0.0281 64 H32 -5.1510 2.8596 -1.5730 H 1 UNK 0.0281 @BOND 1 1 21 1 2 2 11 1 3 2 23 1 4 3 14 1 5 3 23 1 6 4 16 1 7 5 22 2 8 6 28 1 9 7 31 2 10 8 9 1 11 8 11 1 12 8 15 1 13 8 19 1 14 9 10 1 15 9 13 1 16 10 12 1 17 10 18 1 18 11 14 1 19 11 22 1 20 12 16 1 21 12 17 1 22 13 14 1 23 15 16 1 24 17 20 1 25 17 24 1 26 17 25 1 27 18 21 1 28 20 21 1 29 20 27 2 30 22 28 1 31 23 29 1 32 23 30 1 33 24 26 1 34 26 31 1 35 27 31 1 36 4 32 1 37 6 33 1 38 9 34 1 39 10 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 30 64 1 @MOLECULE FDBD00708 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.1080 0.1744 0.0001 S.3 1 UNK -0.1730 2 N -1.9430 -0.1066 0.0001 N.4 1 UNK 0.2191 3 C -0.6185 0.5074 -0.0001 C.3 1 UNK -0.0264 4 C1 0.4536 -0.5752 -0.0001 C.3 1 UNK 0.0308 5 H 3.0501 -0.8064 0.0001 H 1 UNK 0.1018 6 H1 -2.6559 0.6229 0.0001 H 1 UNK 0.1994 7 H2 -2.0492 -0.6857 0.8330 H 1 UNK 0.1994 8 H3 -2.0493 -0.6859 -0.8327 H 1 UNK 0.1994 9 H4 -0.5090 1.1155 0.8735 H 1 UNK 0.0821 10 H5 -0.5098 1.1115 -0.8765 H 1 UNK 0.0821 11 H6 0.3415 -1.1828 0.8735 H 1 UNK 0.0426 12 H7 0.3432 -1.1738 -0.8801 H 1 UNK 0.0426 @BOND 1 1 4 1 2 2 3 1 3 3 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBD00709 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1657 0.1071 2.3104 O.2 1 UNK -0.2736 2 O1 -0.3734 2.0993 -1.7906 O.2 1 UNK -0.2739 3 O2 -2.6674 -1.8437 -1.6334 O.2 1 UNK -0.2518 4 N -1.8309 -0.9920 0.3719 N.am 1 UNK -0.2277 5 N1 -1.4224 0.0682 -1.6964 N.am 1 UNK -0.2386 6 C -0.1025 0.7848 0.2416 C.3 1 UNK 0.1481 7 C1 0.1013 2.1346 0.9738 C.3 1 UNK -0.0293 8 C2 1.2694 0.0830 0.1158 C.ar 1 UNK -0.0237 9 C3 -1.0904 -0.0361 1.0875 C.2 1 UNK 0.2422 10 C4 -0.6440 1.0780 -1.1594 C.2 1 UNK 0.2399 11 C5 -1.2149 2.8582 1.1582 C.3 1 UNK -0.0636 12 C6 -2.0055 -0.9998 -1.0234 C.2 1 UNK 0.3146 13 C7 2.3139 0.7304 -0.5315 C.ar 1 UNK -0.0571 14 C8 1.4416 -1.1871 0.6514 C.ar 1 UNK -0.0571 15 C9 -2.5742 -1.9834 1.1416 C.3 1 UNK 0.0124 16 C10 3.5516 0.0971 -0.6452 C.ar 1 UNK -0.0615 17 C11 2.6792 -1.8202 0.5380 C.ar 1 UNK -0.0615 18 C12 3.7342 -1.1782 -0.1104 C.ar 1 UNK -0.0617 19 H -1.5819 0.1107 -2.6670 H 1 UNK 0.1591 20 H1 0.7602 2.7492 0.3968 H 1 UNK 0.0280 21 H2 0.5193 1.9381 1.9390 H 1 UNK 0.0280 22 H3 -1.6468 3.0625 0.2008 H 1 UNK 0.0230 23 H4 -1.0463 3.7786 1.6771 H 1 UNK 0.0230 24 H5 -1.8823 2.2451 1.7271 H 1 UNK 0.0230 25 H6 2.1752 1.6740 -0.9258 H 1 UNK 0.0621 26 H7 0.6587 -1.6593 1.1302 H 1 UNK 0.0621 27 H8 -2.3514 -1.8677 2.1817 H 1 UNK 0.0434 28 H9 -2.2931 -2.9657 0.8237 H 1 UNK 0.0434 29 H10 -3.6233 -1.8440 0.9839 H 1 UNK 0.0434 30 H11 4.3321 0.5721 -1.1250 H 1 UNK 0.0618 31 H12 2.8144 -2.7636 0.9338 H 1 UNK 0.0618 32 H13 4.6499 -1.6467 -0.1945 H 1 UNK 0.0618 @BOND 1 1 9 2 2 2 10 2 3 3 12 2 4 4 9 am 5 4 12 am 6 4 15 1 7 5 10 am 8 5 12 am 9 6 7 1 10 6 8 1 11 6 9 1 12 6 10 1 13 7 11 1 14 8 13 ar 15 8 14 ar 16 13 16 ar 17 14 17 ar 18 16 18 ar 19 17 18 ar 20 5 19 1 21 7 20 1 22 7 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 @MOLECULE FDBD00710 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.2203 -4.8841 -0.2752 Cl 1 UNK -0.0835 2 S 5.0903 0.7149 -0.3992 S.3 1 UNK -0.0857 3 O -8.8792 -0.1118 -1.1046 O.3 1 UNK -0.3898 4 N -2.6932 -0.4739 0.6765 N.4 1 UNK 0.2427 5 N1 -5.3185 0.3041 -0.2514 N.4 1 UNK 0.2443 6 N2 2.2057 0.2112 0.6447 N.pl3 1 UNK -0.2981 7 C -3.8905 -0.7072 1.4933 C.3 1 UNK 0.0094 8 C1 -2.8808 0.7002 -0.1846 C.3 1 UNK 0.0094 9 C2 -5.1316 -0.8705 0.6091 C.3 1 UNK 0.0095 10 C3 -4.1215 0.5355 -1.0691 C.3 1 UNK 0.0095 11 C4 -1.5113 -0.3144 1.5215 C.3 1 UNK -0.0300 12 C5 -0.2352 -0.1352 0.6933 C.3 1 UNK 0.0036 13 C6 -6.5012 0.1463 -1.0955 C.3 1 UNK -0.0078 14 C7 1.0459 -0.0114 1.5175 C.3 1 UNK 0.0221 15 C8 -7.7551 0.0222 -0.2448 C.3 1 UNK 0.0841 16 C9 2.8980 -0.9333 0.1742 C.ar 1 UNK 0.0493 17 C10 2.5041 1.5496 0.2838 C.ar 1 UNK 0.0479 18 C11 4.2034 -0.8295 -0.3457 C.ar 1 UNK 0.0342 19 C12 3.7705 1.8993 -0.2250 C.ar 1 UNK 0.0341 20 C13 2.3063 -2.2155 0.1692 C.ar 1 UNK -0.0209 21 C14 1.5452 2.5817 0.3809 C.ar 1 UNK -0.0393 22 C15 4.8823 -1.9665 -0.8188 C.ar 1 UNK -0.0448 23 C16 4.0587 3.2268 -0.5887 C.ar 1 UNK -0.0462 24 C17 2.9838 -3.3415 -0.3069 C.ar 1 UNK 0.0428 25 C18 1.8352 3.8985 0.0133 C.ar 1 UNK -0.0599 26 C19 4.2742 -3.2174 -0.7986 C.ar 1 UNK -0.0422 27 C20 3.0943 4.2219 -0.4692 C.ar 1 UNK -0.0606 28 H -9.6859 -0.1918 -0.5720 H 1 UNK 0.2096 29 H1 -2.5468 -1.2890 0.0810 H 1 UNK 0.2038 30 H2 -5.4635 1.1193 0.3443 H 1 UNK 0.2038 31 H3 -4.0348 0.1256 2.1495 H 1 UNK 0.0868 32 H4 -3.7508 -1.6063 2.0563 H 1 UNK 0.0868 33 H5 -2.0192 0.8191 -0.8079 H 1 UNK 0.0868 34 H6 -3.0144 1.5618 0.4356 H 1 UNK 0.0868 35 H7 -5.0131 -1.7392 -0.0043 H 1 UNK 0.0868 36 H8 -5.9900 -0.9731 1.2395 H 1 UNK 0.0868 37 H9 -4.2593 1.4242 -1.6489 H 1 UNK 0.0868 38 H10 -3.9758 -0.3089 -1.7100 H 1 UNK 0.0868 39 H11 -1.4055 -1.1842 2.1356 H 1 UNK 0.0815 40 H12 -1.6460 0.5647 2.1165 H 1 UNK 0.0815 41 H13 -0.3408 0.7525 0.1053 H 1 UNK 0.0332 42 H14 -0.1308 -1.0206 0.1016 H 1 UNK 0.0332 43 H15 -6.3923 -0.7356 -1.6916 H 1 UNK 0.0837 44 H16 -6.5943 1.0085 -1.7223 H 1 UNK 0.0837 45 H17 0.9509 0.8134 2.1924 H 1 UNK 0.0470 46 H18 1.1942 -0.9210 2.0611 H 1 UNK 0.0470 47 H19 -7.6789 -0.8396 0.3848 H 1 UNK 0.0610 48 H20 -7.8670 0.8923 0.3678 H 1 UNK 0.0610 49 H21 1.3448 -2.3244 0.5278 H 1 UNK 0.0651 50 H22 0.6019 2.3568 0.7339 H 1 UNK 0.0636 51 H23 5.8424 -1.8718 -1.1851 H 1 UNK 0.0630 52 H24 4.9962 3.4653 -0.9483 H 1 UNK 0.0629 53 H25 1.1125 4.6299 0.1009 H 1 UNK 0.0618 54 H26 4.7798 -4.0469 -1.1470 H 1 UNK 0.0632 55 H27 3.3142 5.1938 -0.7377 H 1 UNK 0.0618 @BOND 1 1 24 1 2 2 18 1 3 2 19 1 4 3 15 1 5 4 7 1 6 4 8 1 7 4 11 1 8 5 9 1 9 5 10 1 10 5 13 1 11 6 14 1 12 6 16 1 13 6 17 1 14 7 9 1 15 8 10 1 16 11 12 1 17 12 14 1 18 13 15 1 19 16 18 ar 20 16 20 ar 21 17 19 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 25 ar 27 22 26 ar 28 23 27 ar 29 24 26 ar 30 25 27 ar 31 3 28 1 32 4 29 1 33 5 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 25 53 1 57 26 54 1 58 27 55 1 @MOLECULE FDBD00711 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.0958 3.2293 -0.1723 C.ar 1 UNK 0.0958 2 N 0.1647 2.8017 0.0409 N.ar 1 UNK -0.3277 3 N1 -1.8681 2.1246 -0.2081 N.ar 1 UNK -0.2290 4 C1 -1.1253 1.0217 -0.0032 C.ar 1 UNK 0.1706 5 C2 -1.7079 -0.3709 0.0783 C.2 1 UNK 0.2636 6 C3 0.1933 1.4595 0.1175 C.ar 1 UNK 0.1864 7 N2 1.2890 0.6917 0.2753 N.2 1 UNK -0.1132 8 N3 1.3317 -0.5232 -0.3031 N.2 1 UNK -0.0775 9 C4 3.4889 -0.9453 0.7431 C.3 1 UNK 0.0195 10 N4 2.3796 -1.3511 -0.1000 N.pl3 1 UNK -0.2434 11 C5 2.3938 -2.6575 -0.7282 C.3 1 UNK 0.0195 12 N5 -0.9373 -1.4106 0.4433 N.am 1 UNK -0.3240 13 O -2.8899 -0.5195 -0.1847 O.2 1 UNK -0.2686 14 H -1.4074 4.2066 -0.2855 H 1 UNK 0.1027 15 H1 0.9510 3.3877 0.1280 H 1 UNK 0.1683 16 H2 3.3094 0.0403 1.1188 H 1 UNK 0.0444 17 H3 4.3925 -0.9495 0.1701 H 1 UNK 0.0444 18 H4 3.5827 -1.6276 1.5620 H 1 UNK 0.0444 19 H5 1.5034 -2.7842 -1.3079 H 1 UNK 0.0444 20 H6 2.4393 -3.4153 0.0258 H 1 UNK 0.0444 21 H7 3.2491 -2.7372 -1.3661 H 1 UNK 0.0444 22 H8 0.0145 -1.2688 0.6513 H 1 UNK 0.1453 23 H9 -1.3249 -2.3137 0.5025 H 1 UNK 0.1453 @BOND 1 1 2 ar 2 1 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 1 6 5 12 am 7 5 13 2 8 6 4 ar 9 6 7 1 10 7 8 2 11 8 10 1 12 10 9 1 13 10 11 1 14 1 14 1 15 2 15 1 16 9 16 1 17 9 17 1 18 9 18 1 19 11 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD00712 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6791 2.2618 0.7875 O.3 1 UNK -0.3816 2 N 2.0786 -1.1377 0.2406 N.4 1 UNK 0.2289 3 C 1.9767 0.3194 0.0920 C.3 1 UNK 0.0050 4 C1 0.7607 0.8377 0.8927 C.3 1 UNK 0.1222 5 C2 -0.5649 0.2876 0.4118 C.ar 1 UNK -0.0138 6 C3 1.8753 0.6358 -1.4014 C.3 1 UNK -0.0189 7 C4 -1.2638 0.9706 -0.5681 C.ar 1 UNK -0.0559 8 C5 -1.0484 -0.8866 0.9621 C.ar 1 UNK -0.0559 9 C6 3.2501 -1.6401 -0.4558 C.3 1 UNK -0.0445 10 C7 -2.4853 0.4637 -1.0115 C.ar 1 UNK -0.0614 11 C8 -2.2698 -1.3936 0.5185 C.ar 1 UNK -0.0614 12 C9 -2.9882 -0.7184 -0.4684 C.ar 1 UNK -0.0617 13 H 1.5129 2.6565 1.0874 H 1 UNK 0.2105 14 H1 1.2434 -1.5740 -0.1498 H 1 UNK 0.2014 15 H2 2.1627 -1.3628 1.2319 H 1 UNK 0.2014 16 H3 2.8397 0.8152 0.4849 H 1 UNK 0.0877 17 H4 0.9221 0.5095 1.8982 H 1 UNK 0.0701 18 H5 1.0164 0.1474 -1.8119 H 1 UNK 0.0285 19 H6 2.7557 0.2881 -1.9002 H 1 UNK 0.0285 20 H7 1.7829 1.6932 -1.5365 H 1 UNK 0.0285 21 H8 -0.8858 1.8445 -0.9660 H 1 UNK 0.0621 22 H9 -0.5118 -1.3811 1.6918 H 1 UNK 0.0621 23 H10 3.1721 -1.4091 -1.4976 H 1 UNK 0.0777 24 H11 3.3126 -2.7008 -0.3294 H 1 UNK 0.0777 25 H12 4.1286 -1.1806 -0.0534 H 1 UNK 0.0777 26 H13 -3.0169 0.9633 -1.7414 H 1 UNK 0.0618 27 H14 -2.6420 -2.2682 0.9204 H 1 UNK 0.0618 28 H15 -3.8918 -1.0936 -0.7967 H 1 UNK 0.0618 @BOND 1 1 4 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 6 1 6 4 5 1 7 5 7 ar 8 5 8 ar 9 7 10 ar 10 8 11 ar 11 10 12 ar 12 11 12 ar 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 @MOLECULE FDBD00713 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6498 1.6852 0.0032 O.2 1 UNK -0.1738 2 O1 -2.8126 -1.6976 0.0114 O.2 1 UNK -0.2684 3 N 0.5864 0.7933 0.0007 N.ar 1 UNK -0.0433 4 N1 2.3381 -0.6593 -0.0007 N.ar 1 UNK 0.0539 5 N2 -1.4685 1.6448 0.0000 N.ar 1 UNK -0.2035 6 N3 0.2231 -1.5299 -0.0024 N.ar 1 UNK 0.1421 7 N4 1.4610 -1.7251 -0.0024 N.ar 1 UNK 0.2333 8 N5 -3.9618 0.2869 -0.0043 N.am 1 UNK -0.3239 9 C -0.2632 -0.2747 -0.0013 C.ar 1 UNK 0.3947 10 C1 -1.5254 0.2747 -0.0019 C.ar 1 UNK 0.2225 11 C2 1.9626 0.6761 0.0013 C.ar 1 UNK 0.6119 12 C3 -0.1841 1.9271 0.0016 C.ar 1 UNK 0.1915 13 C4 3.7590 -0.9581 -0.0012 C.3 1 UNK 0.1706 14 C5 -2.7644 -0.4433 -0.0039 C.2 1 UNK 0.2681 15 H -4.8260 -0.1847 -0.0057 H 1 UNK 0.1453 16 H1 -3.9382 1.2711 -0.0032 H 1 UNK 0.1453 17 H2 0.1975 2.8859 0.0033 H 1 UNK 0.1297 18 H3 3.9004 -2.0187 -0.0028 H 1 UNK 0.1014 19 H4 4.2119 -0.5392 0.8731 H 1 UNK 0.1014 20 H5 4.2118 -0.5366 -0.8742 H 1 UNK 0.1014 @BOND 1 1 11 2 2 2 14 2 3 3 9 ar 4 3 11 ar 5 3 12 ar 6 4 7 ar 7 4 11 ar 8 4 13 1 9 5 10 ar 10 5 12 ar 11 6 7 ar 12 6 9 ar 13 8 14 am 14 9 10 ar 15 10 14 1 16 8 15 1 17 8 16 1 18 12 17 1 19 13 18 1 20 13 19 1 21 13 20 1 @MOLECULE FDBD00714 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3672 -0.1433 -0.8989 O.3 1 UNK -0.5068 2 N -2.2581 1.7868 -0.2222 N.4 1 UNK 0.2357 3 C -0.5658 -0.6130 -0.7071 C.3 1 UNK 0.0089 4 C1 -1.6570 -0.5757 0.3967 C.3 1 UNK 0.0122 5 C2 -1.8274 0.8793 0.8699 C.3 1 UNK -0.0134 6 C3 -1.0631 0.2853 -1.8730 C.3 1 UNK -0.0024 7 C4 -0.4520 -2.0796 -1.2060 C.3 1 UNK -0.0427 8 C5 -1.3771 -1.5655 1.5455 C.3 1 UNK -0.0443 9 C6 0.7578 -0.0198 -0.1890 C.ar 1 UNK -0.0337 10 C7 -0.5259 1.3933 1.5204 C.3 1 UNK 0.0161 11 C8 -1.4124 1.7124 -1.4221 C.3 1 UNK -0.0311 12 C9 -0.1646 -3.0735 -0.0789 C.3 1 UNK -0.0522 13 C10 -1.2173 -2.9903 1.0213 C.3 1 UNK -0.0526 14 C11 0.7520 0.9359 0.8532 C.ar 1 UNK -0.0381 15 C12 1.9922 -0.3524 -0.7759 C.ar 1 UNK -0.0162 16 C13 -3.6718 1.6130 -0.5582 C.3 1 UNK -0.0428 17 C14 1.9626 1.4843 1.3102 C.ar 1 UNK -0.0547 18 C15 3.1872 0.2051 -0.3163 C.ar 1 UNK 0.1172 19 C16 3.1735 1.1180 0.7306 C.ar 1 UNK -0.0199 20 H 4.3772 -0.7590 -1.6051 H 1 UNK 0.2921 21 H1 -2.1371 2.7282 0.1514 H 1 UNK 0.2033 22 H2 -2.5866 -0.9112 -0.0135 H 1 UNK 0.0364 23 H3 -2.6083 0.8798 1.6014 H 1 UNK 0.0857 24 H4 -1.9369 -0.1615 -2.2993 H 1 UNK 0.0325 25 H5 -0.2664 0.3592 -2.5834 H 1 UNK 0.0325 26 H6 0.3420 -2.1359 -1.9211 H 1 UNK 0.0274 27 H7 -1.3953 -2.3460 -1.6350 H 1 UNK 0.0274 28 H8 -2.1934 -1.5376 2.2367 H 1 UNK 0.0270 29 H9 -0.4654 -1.2774 2.0258 H 1 UNK 0.0270 30 H10 -0.5080 1.0565 2.5358 H 1 UNK 0.0368 31 H11 -0.5464 2.4587 1.4236 H 1 UNK 0.0368 32 H12 -0.4988 2.2309 -1.2188 H 1 UNK 0.0815 33 H13 -1.9770 2.1515 -2.2179 H 1 UNK 0.0815 34 H14 0.7951 -2.8552 0.3409 H 1 UNK 0.0266 35 H15 -0.1850 -4.0615 -0.4891 H 1 UNK 0.0266 36 H16 -2.1557 -3.3223 0.6288 H 1 UNK 0.0265 37 H17 -0.8996 -3.6101 1.8336 H 1 UNK 0.0265 38 H18 2.0151 -1.0214 -1.5614 H 1 UNK 0.0657 39 H19 -3.8263 0.6307 -0.9534 H 1 UNK 0.0778 40 H20 -3.9567 2.3405 -1.2893 H 1 UNK 0.0778 41 H21 -4.2660 1.7407 0.3224 H 1 UNK 0.0778 42 H22 1.9534 2.1665 2.0845 H 1 UNK 0.0622 43 H23 4.0574 1.5227 1.0770 H 1 UNK 0.0654 @BOND 1 1 18 1 2 2 5 1 3 2 11 1 4 2 16 1 5 3 4 1 6 3 6 1 7 3 7 1 8 3 9 1 9 4 5 1 10 4 8 1 11 5 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 9 14 ar 16 9 15 ar 17 10 14 1 18 12 13 1 19 14 17 ar 20 15 18 ar 21 17 19 ar 22 18 19 ar 23 1 20 1 24 2 21 1 25 4 22 1 26 5 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 19 43 1 @MOLECULE FDBD00715 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6165 1.3592 -0.0077 O.2 1 UNK -0.2918 2 O1 3.4256 0.8315 0.0239 O.co2 1 UNK -0.5498 3 O2 2.6632 -1.3070 0.0032 O.co2 1 UNK -0.5498 4 N -3.8695 -0.1251 0.0260 N.4 1 UNK 0.2239 5 C -0.0608 -0.4875 -0.0242 C.3 1 UNK 0.0162 6 C1 1.0704 0.5375 -0.0203 C.3 1 UNK -0.0063 7 C2 -1.4491 0.1405 -0.0072 C.2 1 UNK 0.1776 8 C3 -2.6039 -0.8445 0.0015 C.3 1 UNK 0.0242 9 C4 2.4406 -0.1045 0.0049 C.2 1 UNK 0.0421 10 H -4.6403 -0.7931 0.0317 H 1 UNK 0.1998 11 H1 -3.9396 0.4678 -0.8010 H 1 UNK 0.1998 12 H2 -3.9152 0.4540 0.8644 H 1 UNK 0.1998 13 H3 0.0411 -1.1078 0.8416 H 1 UNK 0.0347 14 H4 0.0219 -1.0445 -0.9340 H 1 UNK 0.0347 15 H5 0.9671 1.1579 0.8454 H 1 UNK 0.0329 16 H6 0.9958 1.1044 -0.9247 H 1 UNK 0.0329 17 H7 -2.5583 -1.4522 -0.8780 H 1 UNK 0.0894 18 H8 -2.5332 -1.4621 0.8724 H 1 UNK 0.0894 @BOND 1 1 7 2 2 2 9 ar 3 3 9 ar 4 4 8 1 5 5 6 1 6 5 7 1 7 6 9 1 8 7 8 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBD00716 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.0723 0.6033 -0.3525 Cl 1 UNK -0.0835 2 O 0.6065 -0.6995 0.3757 O.3 1 UNK -0.4893 3 O1 3.3788 -1.0738 0.7559 O.3 1 UNK -0.3861 4 O2 5.1426 0.4536 -0.7421 O.3 1 UNK -0.3923 5 C 2.8811 -0.1336 -0.1989 C.3 1 UNK 0.1120 6 C1 1.5286 0.3812 0.2804 C.3 1 UNK 0.1175 7 C2 3.8959 0.9958 -0.3194 C.3 1 UNK 0.0733 8 C3 -0.7179 -0.3956 0.2057 C.ar 1 UNK 0.1207 9 C4 -1.1886 0.8611 0.5699 C.ar 1 UNK -0.0186 10 C5 -1.5799 -1.3469 -0.3296 C.ar 1 UNK -0.0186 11 C6 -2.5377 1.1705 0.3970 C.ar 1 UNK -0.0399 12 C7 -2.9289 -1.0374 -0.5026 C.ar 1 UNK -0.0399 13 C8 -3.4080 0.2214 -0.1394 C.ar 1 UNK 0.0412 14 H 2.7475 -1.8042 0.8498 H 1 UNK 0.2100 15 H1 5.7952 1.1669 -0.8214 H 1 UNK 0.2095 16 H2 2.7456 -0.5824 -1.1607 H 1 UNK 0.0650 17 H3 1.6425 0.8366 1.2419 H 1 UNK 0.0723 18 H4 1.1573 1.1014 -0.4184 H 1 UNK 0.0723 19 H5 3.5534 1.7111 -1.0377 H 1 UNK 0.0584 20 H6 4.0138 1.4793 0.6278 H 1 UNK 0.0584 21 H7 -0.5428 1.5617 0.9663 H 1 UNK 0.0654 22 H8 -1.2230 -2.2774 -0.5975 H 1 UNK 0.0654 23 H9 -2.8920 2.1017 0.6660 H 1 UNK 0.0633 24 H10 -3.5726 -1.7397 -0.8993 H 1 UNK 0.0633 @BOND 1 1 13 1 2 2 6 1 3 2 8 1 4 3 5 1 5 4 7 1 6 5 6 1 7 5 7 1 8 8 9 ar 9 8 10 ar 10 9 11 ar 11 10 12 ar 12 11 13 ar 13 12 13 ar 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBD00717 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9064 2.1676 -0.8185 N.4 1 UNK 0.2392 2 C -1.0240 1.4194 0.4340 C.3 1 UNK -0.0053 3 C1 -2.3358 0.6961 0.5352 C.ar 1 UNK 0.0048 4 C2 -2.4976 -0.6142 0.0617 C.ar 1 UNK -0.0097 5 C3 -3.7599 -1.2416 0.1872 C.ar 1 UNK -0.0174 6 C4 5.4588 -0.9515 0.2910 C.3 1 UNK 0.0239 7 C5 0.4019 2.8067 -0.9132 C.3 1 UNK -0.0121 8 C6 -3.3969 1.3815 1.1232 C.ar 1 UNK -0.0529 9 C7 -1.4373 -1.3171 -0.5332 C.ar 1 UNK -0.0536 10 C8 -1.9741 3.1637 -0.9179 C.3 1 UNK -0.0425 11 C9 -4.8200 -0.5385 0.7826 C.ar 1 UNK -0.0540 12 C10 -4.6381 0.7644 1.2471 C.ar 1 UNK -0.0607 13 C11 -3.9248 -2.5536 -0.2861 C.ar 1 UNK -0.0540 14 C12 6.7938 -0.2846 -0.0689 C.3 1 UNK -0.0491 15 C13 5.1601 -2.0761 -0.7102 C.3 1 UNK -0.0491 16 C14 5.5413 -1.5343 1.7088 C.3 1 UNK -0.0491 17 C15 1.5125 1.8049 -0.8138 C.2 1 UNK -0.0313 18 C16 -1.6191 -2.6199 -0.9982 C.ar 1 UNK -0.0612 19 C17 -2.8604 -3.2368 -0.8750 C.ar 1 UNK -0.0612 20 C18 4.3757 0.0554 0.2359 C.1 1 UNK -0.0916 21 C19 2.4552 1.8371 0.1384 C.2 1 UNK -0.0105 22 C20 3.4951 0.8713 0.1898 C.1 1 UNK -0.0737 23 H -0.9997 1.5142 -1.5961 H 1 UNK 0.2037 24 H1 -0.9418 2.1024 1.2536 H 1 UNK 0.0867 25 H2 -0.2414 0.6901 0.4584 H 1 UNK 0.0867 26 H3 0.5009 3.5153 -0.1176 H 1 UNK 0.0861 27 H4 0.4707 3.2901 -1.8653 H 1 UNK 0.0861 28 H5 -3.2626 2.3455 1.4664 H 1 UNK 0.0622 29 H6 -0.5142 -0.8654 -0.6274 H 1 UNK 0.0624 30 H7 -1.8906 3.8581 -0.1081 H 1 UNK 0.0778 31 H8 -2.9243 2.6739 -0.8712 H 1 UNK 0.0778 32 H9 -1.8880 3.6873 -1.8471 H 1 UNK 0.0778 33 H10 -5.7430 -0.9903 0.8775 H 1 UNK 0.0624 34 H11 -5.4246 1.2709 1.6829 H 1 UNK 0.0618 35 H12 -4.8426 -3.0170 -0.1974 H 1 UNK 0.0624 36 H13 7.5778 -1.0117 -0.0294 H 1 UNK 0.0244 37 H14 6.9998 0.5003 0.6285 H 1 UNK 0.0244 38 H15 6.7343 0.1225 -1.0567 H 1 UNK 0.0244 39 H16 5.9424 -2.8051 -0.6716 H 1 UNK 0.0244 40 H17 5.1011 -1.6682 -1.6976 H 1 UNK 0.0244 41 H18 4.2286 -2.5389 -0.4593 H 1 UNK 0.0244 42 H19 6.3241 -2.2626 1.7501 H 1 UNK 0.0244 43 H20 4.6097 -1.9975 1.9588 H 1 UNK 0.0244 44 H21 5.7476 -0.7491 2.4058 H 1 UNK 0.0244 45 H22 1.5535 1.0499 -1.5162 H 1 UNK 0.0631 46 H23 -0.8325 -3.1264 -1.4338 H 1 UNK 0.0618 47 H24 -2.9937 -4.2004 -1.2195 H 1 UNK 0.0618 48 H25 2.4246 2.5821 0.8518 H 1 UNK 0.0711 @BOND 1 1 2 1 2 1 7 1 3 1 10 1 4 2 3 1 5 3 4 ar 6 3 8 ar 7 4 5 ar 8 4 9 ar 9 5 11 ar 10 5 13 ar 11 6 14 1 12 6 15 1 13 6 16 1 14 6 20 1 15 7 17 1 16 8 12 ar 17 9 18 ar 18 11 12 ar 19 13 19 ar 20 17 21 2 21 18 19 ar 22 20 22 3 23 21 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 16 44 1 46 17 45 1 47 18 46 1 48 19 47 1 49 21 48 1 @MOLECULE FDBD00718 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.3351 -1.3307 0.2026 O.3 1 UNK -0.3912 2 O1 -5.4076 0.4855 0.7915 O.2 1 UNK -0.2971 3 C 0.0071 -0.3393 0.2026 C.3 1 UNK -0.0322 4 C1 0.9145 0.8658 -0.2095 C.3 1 UNK -0.0343 5 C2 2.2979 0.6742 0.4210 C.3 1 UNK -0.0301 6 C3 -1.4563 -0.1959 -0.3641 C.3 1 UNK -0.0251 7 C4 2.9832 -0.6292 -0.0338 C.3 1 UNK -0.0030 8 C5 -2.0175 1.1771 0.1281 C.3 1 UNK -0.0287 9 C6 0.6814 -1.7051 -0.0981 C.3 1 UNK -0.0489 10 C7 2.1223 -1.8088 0.4351 C.3 1 UNK -0.0447 11 C8 0.2876 2.2017 0.2115 C.3 1 UNK -0.0494 12 C9 3.3710 1.7370 0.1987 C.3 1 UNK -0.0470 13 C10 4.3260 -0.4769 0.7063 C.3 1 UNK 0.0609 14 C11 -1.1408 2.3586 -0.3019 C.3 1 UNK -0.0491 15 C12 -2.3756 -1.3075 0.2235 C.3 1 UNK -0.0378 16 C13 4.6890 1.0092 0.5198 C.3 1 UNK -0.0261 17 C14 -3.4769 1.4069 -0.2698 C.3 1 UNK 0.0094 18 C15 -1.4620 -0.3093 -1.9089 C.3 1 UNK -0.0590 19 C16 3.2196 -0.7371 -1.5620 C.3 1 UNK -0.0569 20 C17 -3.8649 -1.1413 -0.1198 C.3 1 UNK 0.0152 21 C18 -4.3370 0.2655 0.2253 C.2 1 UNK 0.1365 22 C19 -4.6960 -2.2005 0.6022 C.3 1 UNK -0.0557 23 H 5.0732 -2.2550 0.3367 H 1 UNK 0.2098 24 H1 -0.1048 -0.3158 1.2665 H 1 UNK 0.0309 25 H2 1.0110 0.8940 -1.2748 H 1 UNK 0.0306 26 H3 2.0026 0.7037 1.4490 H 1 UNK 0.0310 27 H4 -1.9891 1.1241 1.1964 H 1 UNK 0.0310 28 H5 0.7016 -1.8468 -1.1585 H 1 UNK 0.0268 29 H6 0.1062 -2.4569 0.4007 H 1 UNK 0.0268 30 H7 2.0971 -1.8169 1.5048 H 1 UNK 0.0271 31 H8 2.5555 -2.7110 0.0566 H 1 UNK 0.0271 32 H9 0.8834 2.9998 -0.1796 H 1 UNK 0.0268 33 H10 0.2555 2.2256 1.2808 H 1 UNK 0.0268 34 H11 3.2253 2.5679 0.8569 H 1 UNK 0.0269 35 H12 3.3535 2.1384 -0.7930 H 1 UNK 0.0269 36 H13 4.2428 -0.7583 1.7353 H 1 UNK 0.0599 37 H14 -1.5559 3.2627 0.0920 H 1 UNK 0.0268 38 H15 -1.1149 2.3897 -1.3711 H 1 UNK 0.0268 39 H16 -2.2739 -1.2986 1.2886 H 1 UNK 0.0277 40 H17 -2.0603 -2.2308 -0.2157 H 1 UNK 0.0277 41 H18 5.1198 1.4011 1.4174 H 1 UNK 0.0290 42 H19 5.4068 1.1397 -0.2629 H 1 UNK 0.0290 43 H20 -3.5478 1.4668 -1.3358 H 1 UNK 0.0344 44 H21 -3.8200 2.3200 0.1700 H 1 UNK 0.0344 45 H22 -0.8332 0.4501 -2.3246 H 1 UNK 0.0235 46 H23 -2.4606 -0.1837 -2.2721 H 1 UNK 0.0235 47 H24 -1.0961 -1.2726 -2.1972 H 1 UNK 0.0235 48 H25 2.2794 -0.8422 -2.0618 H 1 UNK 0.0236 49 H26 3.8309 -1.5905 -1.7690 H 1 UNK 0.0236 50 H27 3.7117 0.1470 -1.9101 H 1 UNK 0.0236 51 H28 -3.9960 -1.2805 -1.1726 H 1 UNK 0.0375 52 H29 -4.5824 -2.0833 1.6597 H 1 UNK 0.0236 53 H30 -4.3609 -3.1748 0.3133 H 1 UNK 0.0236 54 H31 -5.7268 -2.0853 0.3393 H 1 UNK 0.0236 @BOND 1 1 13 1 2 2 21 2 3 3 4 1 4 3 6 1 5 3 9 1 6 4 5 1 7 4 11 1 8 5 7 1 9 5 12 1 10 6 8 1 11 6 15 1 12 6 18 1 13 7 10 1 14 7 13 1 15 7 19 1 16 8 14 1 17 8 17 1 18 9 10 1 19 11 14 1 20 12 16 1 21 13 16 1 22 15 20 1 23 17 21 1 24 20 21 1 25 20 22 1 26 1 23 1 27 3 24 1 28 4 25 1 29 5 26 1 30 8 27 1 31 9 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 22 52 1 56 22 53 1 57 22 54 1 @MOLECULE FDBD00719 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1897 -1.9466 0.0341 S.3 1 UNK -0.1660 2 O -1.9101 -1.2349 0.6403 O.co2 1 UNK -0.5441 3 O1 -2.0634 0.4015 -0.9196 O.co2 1 UNK -0.5441 4 N -0.2653 1.8866 0.5862 N.4 1 UNK 0.2259 5 C 1.1162 -0.1039 -0.0721 C.3 1 UNK 0.0559 6 C1 -0.1714 0.4205 0.6283 C.3 1 UNK 0.0301 7 C2 1.1958 0.2675 -1.5619 C.3 1 UNK -0.0454 8 C3 2.3773 0.4183 0.6430 C.3 1 UNK -0.0454 9 C4 -1.4689 -0.1089 0.0219 C.2 1 UNK 0.0907 10 H 0.1002 -2.4799 -0.5809 H 1 UNK 0.1024 11 H1 0.5822 2.2931 0.9824 H 1 UNK 0.2001 12 H2 -1.0739 2.1912 1.1281 H 1 UNK 0.2001 13 H3 -0.3693 2.1930 -0.3811 H 1 UNK 0.2001 14 H4 -0.0723 0.0609 1.6312 H 1 UNK 0.0928 15 H5 0.3231 -0.0918 -2.0662 H 1 UNK 0.0245 16 H6 2.0668 -0.1786 -1.9946 H 1 UNK 0.0245 17 H7 1.2528 1.3313 -1.6617 H 1 UNK 0.0245 18 H8 2.3298 0.1638 1.6812 H 1 UNK 0.0245 19 H9 2.4319 1.4818 0.5386 H 1 UNK 0.0245 20 H10 3.2459 -0.0281 0.2057 H 1 UNK 0.0245 @BOND 1 1 5 1 2 2 9 ar 3 3 9 ar 4 4 6 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 1 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBD00720 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0274 0.1722 1.9903 O.3 1 UNK -0.3804 2 O1 -0.0901 -1.8096 -1.6992 O.3 1 UNK -0.3914 3 O2 5.1329 0.3014 -0.7019 O.2 1 UNK -0.2919 4 O3 6.0132 -1.9690 0.4336 O.3 1 UNK -0.3874 5 O4 -6.1048 -0.4832 1.6541 O.2 1 UNK -0.2879 6 C 1.8945 0.0399 -0.1886 C.3 1 UNK 0.0091 7 C1 0.9244 1.1740 0.2105 C.3 1 UNK -0.0292 8 C2 -0.4500 1.0744 -0.4680 C.3 1 UNK -0.0311 9 C3 -1.1171 -0.2860 -0.0586 C.3 1 UNK 0.0007 10 C4 3.1510 0.4892 0.6069 C.3 1 UNK 0.1315 11 C5 1.2544 -1.2923 0.2504 C.3 1 UNK -0.0178 12 C6 1.7563 2.4381 0.0110 C.3 1 UNK -0.0463 13 C7 -0.1685 -1.4997 -0.3150 C.3 1 UNK 0.0600 14 C8 -2.5869 -0.4234 -0.6228 C.3 1 UNK 0.0131 15 C9 3.1815 2.0247 0.4331 C.3 1 UNK -0.0162 16 C10 -1.3340 2.2699 -0.0695 C.3 1 UNK -0.0458 17 C11 2.2214 0.0186 -1.7077 C.3 1 UNK -0.0562 18 C12 -2.7516 2.1490 -0.6146 C.3 1 UNK -0.0302 19 C13 -3.3577 0.8325 -0.2011 C.2 1 UNK -0.0559 20 C14 4.4273 -0.1749 0.1859 C.2 1 UNK 0.1902 21 C15 -2.6617 -0.5393 -2.1620 C.3 1 UNK -0.0520 22 C16 -3.2413 -1.6815 -0.0704 C.2 1 UNK -0.0701 23 C17 -4.4824 0.8070 0.5311 C.2 1 UNK -0.0149 24 C18 4.7892 -1.4531 0.9123 C.3 1 UNK 0.1052 25 C19 -4.3599 -1.7135 0.6604 C.2 1 UNK -0.0180 26 C20 -5.0676 -0.4655 0.9999 C.2 1 UNK 0.1787 27 H 2.2159 0.5706 2.3420 H 1 UNK 0.2108 28 H1 -0.9840 -1.9395 -2.0526 H 1 UNK 0.2098 29 H2 6.2280 -2.7862 0.9099 H 1 UNK 0.2100 30 H3 0.5849 1.1383 1.2246 H 1 UNK 0.0310 31 H4 -0.3344 1.1024 -1.5314 H 1 UNK 0.0308 32 H5 -1.2561 -0.2896 1.0023 H 1 UNK 0.0340 33 H6 1.2013 -1.3082 1.3190 H 1 UNK 0.0297 34 H7 1.8671 -2.0811 -0.1335 H 1 UNK 0.0297 35 H8 1.3931 3.2327 0.6288 H 1 UNK 0.0269 36 H9 1.7160 2.8004 -0.9950 H 1 UNK 0.0269 37 H10 -0.6057 -2.3220 0.2119 H 1 UNK 0.0596 38 H11 3.8866 2.2985 -0.3237 H 1 UNK 0.0297 39 H12 3.4778 2.5138 1.3375 H 1 UNK 0.0297 40 H13 -0.8934 3.1664 -0.4530 H 1 UNK 0.0271 41 H14 -1.3950 2.2898 0.9986 H 1 UNK 0.0271 42 H15 2.6639 0.9509 -1.9904 H 1 UNK 0.0236 43 H16 1.3201 -0.1317 -2.2644 H 1 UNK 0.0236 44 H17 2.9053 -0.7780 -1.9142 H 1 UNK 0.0236 45 H18 -2.7256 2.2062 -1.6828 H 1 UNK 0.0310 46 H19 -3.3464 2.9463 -0.2205 H 1 UNK 0.0310 47 H20 -2.2131 0.3243 -2.6069 H 1 UNK 0.0241 48 H21 -3.6857 -0.6056 -2.4653 H 1 UNK 0.0241 49 H22 -2.1381 -1.4168 -2.4795 H 1 UNK 0.0241 50 H23 -2.7841 -2.5834 -0.2769 H 1 UNK 0.0582 51 H24 -4.9483 1.6958 0.7717 H 1 UNK 0.0655 52 H25 4.8792 -1.2491 1.9588 H 1 UNK 0.0637 53 H26 4.0198 -2.1765 0.7402 H 1 UNK 0.0637 54 H27 -4.7310 -2.6185 0.9895 H 1 UNK 0.0653 @BOND 1 1 10 1 2 2 13 1 3 3 20 2 4 4 24 1 5 5 26 2 6 6 7 1 7 6 10 1 8 6 11 1 9 6 17 1 10 7 8 1 11 7 12 1 12 8 9 1 13 8 16 1 14 9 13 1 15 9 14 1 16 10 15 1 17 10 20 1 18 11 13 1 19 12 15 1 20 14 19 1 21 14 21 1 22 14 22 1 23 16 18 1 24 18 19 1 25 19 23 2 26 20 24 1 27 22 25 2 28 23 26 1 29 25 26 1 30 1 27 1 31 2 28 1 32 4 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 21 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 25 54 1 @MOLECULE FDBD00721 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.4539 0.5010 -2.1801 F 1 UNK -0.2048 2 F1 -5.4044 -0.6384 0.1568 F 1 UNK -0.2054 3 O 4.1226 1.3300 0.2247 O.3 1 UNK -0.5061 4 O1 2.8226 -2.5466 0.3592 O.co2 1 UNK -0.5445 5 O2 4.4152 -1.2710 -0.6421 O.co2 1 UNK -0.5445 6 C 0.0587 0.4773 0.1874 C.ar 1 UNK -0.0143 7 C1 -1.3588 0.1880 0.1756 C.ar 1 UNK 0.0175 8 C2 0.9831 -0.5552 0.0292 C.ar 1 UNK -0.0416 9 C3 0.5008 1.7893 0.3572 C.ar 1 UNK -0.0505 10 C4 2.3497 -0.2756 0.0409 C.ar 1 UNK 0.0393 11 C5 -2.0693 0.2103 -1.0246 C.ar 1 UNK 0.1338 12 C6 -2.0148 -0.1137 1.3691 C.ar 1 UNK -0.0486 13 C7 2.7917 1.0363 0.2106 C.ar 1 UNK 0.1257 14 C8 1.8673 2.0688 0.3687 C.ar 1 UNK -0.0190 15 C9 -3.4358 -0.0690 -1.0312 C.ar 1 UNK 0.0094 16 C10 -3.3813 -0.3929 1.3623 C.ar 1 UNK -0.0257 17 C11 -4.0919 -0.3705 0.1622 C.ar 1 UNK 0.1262 18 C12 3.2985 -1.3679 -0.1258 C.2 1 UNK 0.0752 19 H 4.7544 0.6461 0.1196 H 1 UNK 0.2922 20 H1 0.6560 -1.5259 -0.0965 H 1 UNK 0.0631 21 H2 -0.1831 2.5532 0.4743 H 1 UNK 0.0625 22 H3 -1.4891 -0.1303 2.2570 H 1 UNK 0.0625 23 H4 2.1944 3.0395 0.4942 H 1 UNK 0.0654 24 H5 -3.9615 -0.0526 -1.9191 H 1 UNK 0.0675 25 H6 -3.8667 -0.6161 2.2452 H 1 UNK 0.0646 @BOND 1 1 11 1 2 2 17 1 3 3 13 1 4 4 18 ar 5 5 18 ar 6 6 7 1 7 6 8 ar 8 6 9 ar 9 7 11 ar 10 7 12 ar 11 8 10 ar 12 9 14 ar 13 10 13 ar 14 10 18 1 15 11 15 ar 16 12 16 ar 17 13 14 ar 18 15 17 ar 19 16 17 ar 20 3 19 1 21 8 20 1 22 9 21 1 23 12 22 1 24 14 23 1 25 15 24 1 26 16 25 1 @MOLECULE FDBD00722 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.3991 -1.2104 2.0977 S.O2 1 UNK 0.0612 2 O 2.9534 -0.3962 3.2080 O.2 1 UNK -0.1528 3 O1 4.0540 -2.4817 2.3209 O.2 1 UNK -0.1528 4 O2 -1.2287 -2.1681 -1.4331 O.3 1 UNK -0.4914 5 O3 -1.7359 3.5476 0.8661 O.2 1 UNK -0.2602 6 N 4.3740 -0.2573 1.0613 N.3 1 UNK -0.1665 7 N1 5.4451 1.1637 -1.1974 N.4 1 UNK 0.2369 8 N2 -3.5499 0.5828 0.0231 N.2 1 UNK 0.0879 9 N3 -2.5562 -0.3399 -0.0244 N.2 1 UNK 0.0388 10 N4 -0.9989 1.3934 0.5450 N.am 1 UNK -0.2585 11 N5 -5.5219 1.5792 -0.0529 N.2 1 UNK -0.2985 12 C 5.0153 -0.9888 -0.0679 C.3 1 UNK 0.0608 13 C1 3.7624 1.0225 0.6032 C.3 1 UNK 0.0608 14 C2 6.0564 -0.0895 -0.7327 C.3 1 UNK -0.0171 15 C3 4.8277 1.8832 -0.0743 C.3 1 UNK -0.0171 16 C4 6.4393 2.0048 -1.8627 C.3 1 UNK -0.0347 17 C5 2.0115 -1.4916 1.0432 C.ar 1 UNK 0.1065 18 C6 5.8013 3.2579 -2.4383 C.3 1 UNK -0.0245 19 C7 0.9521 -0.5990 1.0633 C.ar 1 UNK -0.0165 20 C8 2.0046 -2.6005 0.2126 C.ar 1 UNK -0.0318 21 C9 -0.1443 -0.8214 0.2301 C.ar 1 UNK 0.1144 22 C10 -0.1666 -1.9336 -0.6117 C.ar 1 UNK 0.1358 23 C11 -1.2878 0.1476 0.2546 C.2 1 UNK 0.3562 24 C12 0.9080 -2.8231 -0.6205 C.ar 1 UNK -0.0172 25 C13 -4.8868 0.4347 -0.1936 C.2 1 UNK 0.3286 26 C14 -3.3065 1.8929 0.3189 C.2 1 UNK 0.3630 27 C15 -5.4979 -0.8643 -0.5393 C.3 1 UNK 0.0565 28 C16 -4.5440 2.4935 0.2663 C.2 1 UNK 0.1019 29 C17 -1.9791 2.3758 0.6006 C.2 1 UNK 0.3336 30 C18 -5.9362 -1.6628 0.7048 C.3 1 UNK -0.0446 31 C19 -4.8967 3.9030 0.4991 C.3 1 UNK -0.0175 32 C20 -6.5995 -2.9830 0.3457 C.3 1 UNK -0.0647 33 C21 -0.9662 -2.2130 -2.8339 C.3 1 UNK 0.0868 34 C22 -2.2013 -1.7583 -3.5819 C.3 1 UNK -0.0307 35 H 4.7156 0.9348 -1.8725 H 1 UNK 0.2034 36 H1 -2.7231 -1.2857 -0.2409 H 1 UNK 0.5412 37 H2 -0.0632 1.6386 0.7283 H 1 UNK 0.1749 38 H3 -6.4870 1.7451 -0.1541 H 1 UNK 0.1712 39 H4 4.2697 -1.2616 -0.7852 H 1 UNK 0.0497 40 H5 5.4924 -1.8712 0.3044 H 1 UNK 0.0497 41 H6 3.3620 1.5478 1.4451 H 1 UNK 0.0497 42 H7 2.9775 0.8132 -0.0932 H 1 UNK 0.0497 43 H8 6.8266 0.1373 -0.0254 H 1 UNK 0.0828 44 H9 6.4650 -0.6048 -1.5768 H 1 UNK 0.0828 45 H10 4.3732 2.7802 -0.4400 H 1 UNK 0.0828 46 H11 5.5873 2.1153 0.6427 H 1 UNK 0.0828 47 H12 6.8930 1.4481 -2.6559 H 1 UNK 0.0812 48 H13 7.1725 2.2985 -1.1409 H 1 UNK 0.0812 49 H14 5.0642 2.9821 -3.1632 H 1 UNK 0.0281 50 H15 6.5535 3.8588 -2.9053 H 1 UNK 0.0281 51 H16 5.3370 3.8153 -1.6518 H 1 UNK 0.0281 52 H17 0.9739 0.2220 1.6883 H 1 UNK 0.0647 53 H18 2.8025 -3.2551 0.2102 H 1 UNK 0.0638 54 H19 0.8917 -3.6458 -1.2433 H 1 UNK 0.0655 55 H20 -4.7836 -1.4447 -1.0850 H 1 UNK 0.0391 56 H21 -6.3730 -0.6660 -1.1222 H 1 UNK 0.0391 57 H22 -6.6300 -1.0715 1.2651 H 1 UNK 0.0268 58 H23 -5.0581 -1.8846 1.2746 H 1 UNK 0.0268 59 H24 -5.9520 4.0314 0.3774 H 1 UNK 0.0294 60 H25 -4.3788 4.5211 -0.2042 H 1 UNK 0.0294 61 H26 -4.6158 4.1814 1.4933 H 1 UNK 0.0294 62 H27 -7.4837 -2.7939 -0.2264 H 1 UNK 0.0230 63 H28 -6.8597 -3.5068 1.2417 H 1 UNK 0.0230 64 H29 -5.9219 -3.5774 -0.2309 H 1 UNK 0.0230 65 H30 -0.7213 -3.2142 -3.1210 H 1 UNK 0.0694 66 H31 -0.1443 -1.5693 -3.0684 H 1 UNK 0.0694 67 H32 -3.0203 -2.4047 -3.3444 H 1 UNK 0.0262 68 H33 -2.0135 -1.7926 -4.6347 H 1 UNK 0.0262 69 H34 -2.4431 -0.7562 -3.2953 H 1 UNK 0.0262 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 17 1 5 4 22 1 6 4 33 1 7 5 29 2 8 6 12 1 9 6 13 1 10 7 14 1 11 7 15 1 12 7 16 1 13 8 9 2 14 8 25 1 15 8 26 1 16 9 23 1 17 10 23 2 18 10 29 am 19 11 25 2 20 11 28 1 21 12 14 1 22 13 15 1 23 16 18 1 24 17 19 ar 25 17 20 ar 26 19 21 ar 27 20 24 ar 28 21 22 ar 29 21 23 1 30 22 24 ar 31 25 27 1 32 26 28 2 33 26 29 1 34 27 30 1 35 28 31 1 36 30 32 1 37 33 34 1 38 7 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 18 49 1 53 18 50 1 54 18 51 1 55 19 52 1 56 20 53 1 57 24 54 1 58 27 55 1 59 27 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 32 64 1 68 33 65 1 69 33 66 1 70 34 67 1 71 34 68 1 72 34 69 1 @MOLECULE FDBD00723 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3766 2.2916 -1.0988 S.3 1 UNK -0.1493 2 O 2.5877 0.3402 0.6973 O.2 1 UNK -0.4584 3 O1 -4.3511 -2.2879 1.1144 O.2 1 UNK -0.3964 4 O2 -6.0019 -0.8671 1.4418 O.2 1 UNK -0.1303 5 N 4.1451 -2.2203 -0.4347 N.4 1 UNK 0.2364 6 N1 -2.5082 1.0472 -0.7266 N.pl3 1 UNK -0.2364 7 N2 -3.6287 -1.0136 -1.2995 N.pl3 1 UNK -0.2399 8 N3 -4.8285 -1.1440 1.1515 N.4 1 UNK 0.0062 9 C 4.1950 -1.4422 0.8147 C.3 1 UNK 0.0268 10 C1 3.8946 -0.0197 0.5996 C.ar 1 UNK 0.1496 11 C2 2.5348 1.6782 0.4665 C.ar 1 UNK 0.1153 12 C3 1.1733 2.3087 0.5229 C.3 1 UNK 0.0519 13 C4 4.6765 1.0739 0.3093 C.ar 1 UNK -0.0151 14 C5 3.7936 2.1765 0.2227 C.ar 1 UNK -0.0194 15 C6 -1.1814 3.1069 -0.6323 C.3 1 UNK 0.0301 16 C7 -2.1294 2.1674 0.1026 C.3 1 UNK 0.0869 17 C8 2.7614 -2.5334 -0.7748 C.3 1 UNK -0.0429 18 C9 4.9349 -3.4392 -0.2975 C.3 1 UNK -0.0429 19 C10 -3.3669 0.0037 -0.3747 C.2 1 UNK 0.2783 20 C11 -3.9622 -0.0649 0.8358 C.2 1 UNK 0.1692 21 C12 -3.1151 -1.1621 -2.6403 C.3 1 UNK 0.0670 22 H -4.8901 -3.0273 1.3162 H 1 UNK 0.3292 23 H1 4.5431 -1.6638 -1.1912 H 1 UNK 0.2032 24 H2 -2.1219 1.0161 -1.6316 H 1 UNK 0.2911 25 H3 -4.2434 -1.7202 -0.9959 H 1 UNK 0.2908 26 H4 5.1759 -1.5270 1.2337 H 1 UNK 0.0898 27 H5 3.4517 -1.8369 1.4755 H 1 UNK 0.0898 28 H6 0.5656 1.7652 1.2159 H 1 UNK 0.0456 29 H7 1.2841 3.3262 0.8349 H 1 UNK 0.0456 30 H8 5.7004 1.0877 0.1806 H 1 UNK 0.0654 31 H9 4.0437 3.1566 0.0180 H 1 UNK 0.0652 32 H10 -1.6649 3.4582 -1.5198 H 1 UNK 0.0413 33 H11 -0.9430 3.9137 0.0289 H 1 UNK 0.0413 34 H12 -1.6435 1.8007 0.9826 H 1 UNK 0.0732 35 H13 -3.0142 2.7127 0.3570 H 1 UNK 0.0732 36 H14 2.3252 -3.1180 0.0080 H 1 UNK 0.0778 37 H15 2.7356 -3.0870 -1.6901 H 1 UNK 0.0778 38 H16 2.2085 -1.6248 -0.8918 H 1 UNK 0.0778 39 H17 4.5325 -4.0379 0.4928 H 1 UNK 0.0778 40 H18 5.9488 -3.1836 -0.0704 H 1 UNK 0.0778 41 H19 4.9027 -3.9901 -1.2142 H 1 UNK 0.0778 42 H20 -3.7859 0.6724 1.5360 H 1 UNK 0.0959 43 H21 -2.4620 -0.3447 -2.8646 H 1 UNK 0.0687 44 H22 -3.9288 -1.1696 -3.3351 H 1 UNK 0.0687 45 H23 -2.5738 -2.0820 -2.7150 H 1 UNK 0.0687 @BOND 1 1 12 1 2 1 15 1 3 2 10 ar 4 2 11 ar 5 3 8 1 6 4 8 2 7 5 9 1 8 5 17 1 9 5 18 1 10 6 16 1 11 6 19 1 12 7 19 1 13 7 21 1 14 8 20 1 15 9 10 1 16 10 13 ar 17 11 12 1 18 11 14 ar 19 13 14 ar 20 15 16 1 21 19 20 2 22 3 22 1 23 5 23 1 24 6 24 1 25 7 25 1 26 9 26 1 27 9 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 @MOLECULE FDBD00724 126 129 0 0 0 SMALL USER_CHARGES @ATOM 1 C 11.4133 -6.5615 -0.4947 C.2 1 UNK -0.0360 2 C1 11.4522 -5.3172 -0.0124 C.2 1 UNK -0.0784 3 C2 10.4537 -4.2783 -0.4304 C.3 1 UNK -0.0200 4 C3 11.1118 -2.8850 -0.4173 C.3 1 UNK -0.0443 5 C4 10.0733 -1.8190 -0.8207 C.3 1 UNK -0.0239 6 C5 8.8814 -1.8512 0.1571 C.3 1 UNK 0.0813 7 C6 8.2251 -3.2467 0.1386 C.3 1 UNK 0.0847 8 C7 9.2678 -4.3057 0.5522 C.3 1 UNK -0.0179 9 O 7.1142 -3.2631 1.0421 O.3 1 UNK -0.3772 10 O1 7.9238 -0.8631 -0.2308 O.3 1 UNK -0.3892 11 C8 6.4115 -4.5052 0.9369 C.3 1 UNK 0.0369 12 C9 12.4098 -7.5970 -0.0470 C.3 1 UNK 0.1288 13 C10 10.3759 -6.9975 -1.4910 C.3 1 UNK -0.0403 14 C11 13.4055 -7.8851 -1.1907 C.3 1 UNK 0.0236 15 C12 14.6239 -8.6687 -0.6637 C.3 1 UNK 0.0681 16 C13 15.6344 -8.9062 -1.8030 C.3 1 UNK 0.0328 17 C14 16.5476 -10.0555 -1.4849 C.2 1 UNK 0.1429 18 C15 15.9165 -11.4097 -1.3115 C.3 1 UNK 0.0393 19 C16 15.3506 -11.5209 0.0740 C.2 1 UNK -0.0746 20 C17 14.0398 -11.4720 0.3240 C.2 1 UNK -0.0756 21 C18 13.0241 -11.2975 -0.7676 C.3 1 UNK -0.0438 22 C19 13.5080 -11.5847 1.7239 C.3 1 UNK -0.0293 23 C20 14.4075 -12.4792 2.6011 C.3 1 UNK -0.0378 24 C21 14.1944 -12.1038 4.0787 C.3 1 UNK -0.0620 25 C22 14.0606 -13.9686 2.4059 C.3 1 UNK -0.0212 26 C23 14.4408 -14.4468 0.9888 C.3 1 UNK 0.0872 27 C24 13.1626 -14.9472 0.2853 C.3 1 UNK 0.1144 28 C25 13.4687 -15.4724 -1.1325 C.3 1 UNK 0.0874 29 C26 12.1382 -15.9089 -1.7756 C.3 1 UNK -0.0162 30 C27 11.1457 -14.7313 -1.7718 C.3 1 UNK 0.0206 31 C28 10.9988 -14.1499 -0.3446 C.3 1 UNK 0.2402 32 O2 12.2895 -13.8166 0.1863 O.3 1 UNK -0.3336 33 O3 14.3601 -16.5914 -1.0687 O.3 1 UNK -0.3771 34 O4 15.4262 -15.4824 1.0677 O.3 1 UNK -0.3771 35 C29 16.6595 -14.9490 1.5604 C.3 1 UNK 0.0369 36 C30 14.7545 -16.9830 -2.3878 C.3 1 UNK 0.0369 37 O5 10.3523 -15.0959 0.5138 O.3 1 UNK -0.3583 38 C31 10.1988 -12.8699 -0.3517 C.2 1 UNK 0.2760 39 C32 10.3049 -11.9243 0.7817 C.2 1 UNK 0.2883 40 N 9.8809 -10.6410 0.7085 N.am 1 UNK -0.2815 41 C33 9.2262 -10.1430 -0.4907 C.3 1 UNK 0.0159 42 C34 10.1052 -9.7732 1.8526 C.3 1 UNK 0.1233 43 C35 8.7503 -9.2517 2.3813 C.3 1 UNK -0.0238 44 C36 7.6449 -9.3212 1.3032 C.3 1 UNK -0.0494 45 C37 8.2139 -9.0437 -0.1049 C.3 1 UNK -0.0370 46 O6 10.8099 -12.3512 1.8082 O.2 1 UNK -0.2666 47 O7 9.4830 -12.6157 -1.3063 O.2 1 UNK -0.2814 48 C38 9.7894 -15.2254 -2.3120 C.3 1 UNK -0.0570 49 C39 10.9771 -8.6090 1.4634 C.2 1 UNK 0.3284 50 O8 10.9533 -7.5677 2.1022 O.2 1 UNK -0.2487 51 O9 11.7429 -8.7978 0.3788 O.3 1 UNK -0.4553 52 C40 12.7224 -8.6712 -2.3286 C.3 1 UNK -0.0564 53 O10 15.2563 -7.9482 0.3967 O.3 1 UNK -0.3910 54 O11 17.7518 -9.8853 -1.3844 O.2 1 UNK -0.2967 55 C41 16.9071 -12.5639 -1.5768 C.3 1 UNK -0.0220 56 C42 17.9021 -12.7220 -0.4609 C.2 1 UNK -0.0902 57 C43 19.2053 -12.5191 -0.6646 C.2 1 UNK -0.1026 58 H 12.1880 -5.0635 0.6653 H 1 UNK 0.0575 59 H1 10.1080 -4.4861 -1.4215 H 1 UNK 0.0344 60 H2 11.9263 -2.8693 -1.1111 H 1 UNK 0.0272 61 H3 11.4753 -2.6728 0.5664 H 1 UNK 0.0272 62 H4 9.7246 -2.0206 -1.8120 H 1 UNK 0.0291 63 H5 10.5300 -0.8519 -0.7877 H 1 UNK 0.0291 64 H6 9.2294 -1.6431 1.1473 H 1 UNK 0.0619 65 H7 7.8729 -3.4705 -0.8467 H 1 UNK 0.0622 66 H8 9.6193 -4.0919 1.5399 H 1 UNK 0.0297 67 H9 8.8148 -5.2749 0.5339 H 1 UNK 0.0297 68 H10 7.6091 -1.0527 -1.1285 H 1 UNK 0.2099 69 H11 5.5845 -4.5058 1.6159 H 1 UNK 0.0524 70 H12 7.0727 -5.3107 1.1795 H 1 UNK 0.0524 71 H13 6.0518 -4.6279 -0.0633 H 1 UNK 0.0524 72 H14 12.9540 -7.2192 0.7933 H 1 UNK 0.0785 73 H15 9.7353 -6.1725 -1.7230 H 1 UNK 0.0276 74 H16 9.7950 -7.7943 -1.0755 H 1 UNK 0.0276 75 H17 10.8589 -7.3361 -2.3837 H 1 UNK 0.0276 76 H18 13.7413 -6.9468 -1.5803 H 1 UNK 0.0362 77 H19 14.2855 -9.6127 -0.2905 H 1 UNK 0.0601 78 H20 16.2206 -8.0217 -1.9402 H 1 UNK 0.0367 79 H21 15.0919 -9.1400 -2.6952 H 1 UNK 0.0367 80 H22 15.1357 -11.4995 -2.0375 H 1 UNK 0.0423 81 H23 16.0013 -11.6401 0.8661 H 1 UNK 0.0579 82 H24 13.5232 -11.2300 -1.7117 H 1 UNK 0.0274 83 H25 12.4651 -10.4016 -0.5948 H 1 UNK 0.0274 84 H26 12.3601 -12.1365 -0.7744 H 1 UNK 0.0274 85 H27 12.5256 -12.0073 1.6894 H 1 UNK 0.0312 86 H28 13.4871 -10.6054 2.1545 H 1 UNK 0.0312 87 H29 15.4274 -12.3259 2.3161 H 1 UNK 0.0302 88 H30 13.1701 -12.2640 4.3432 H 1 UNK 0.0233 89 H31 14.4435 -11.0735 4.2244 H 1 UNK 0.0233 90 H32 14.8215 -12.7131 4.6955 H 1 UNK 0.0233 91 H33 13.0091 -14.1042 2.5500 H 1 UNK 0.0294 92 H34 14.6152 -14.5428 3.1184 H 1 UNK 0.0294 93 H35 14.8628 -13.6417 0.4244 H 1 UNK 0.0623 94 H36 12.7280 -15.7527 0.8394 H 1 UNK 0.0649 95 H37 13.9352 -14.7036 -1.7124 H 1 UNK 0.0623 96 H38 11.7249 -16.7236 -1.2185 H 1 UNK 0.0295 97 H39 12.3177 -16.2163 -2.7846 H 1 UNK 0.0295 98 H40 11.5110 -13.9467 -2.4009 H 1 UNK 0.0355 99 H41 17.3890 -15.7298 1.6158 H 1 UNK 0.0524 100 H42 16.5051 -14.5354 2.5351 H 1 UNK 0.0524 101 H43 17.0064 -14.1830 0.8987 H 1 UNK 0.0524 102 H44 15.4197 -17.8190 -2.3278 H 1 UNK 0.0524 103 H45 15.2507 -16.1662 -2.8690 H 1 UNK 0.0524 104 H46 13.8879 -17.2566 -2.9527 H 1 UNK 0.0524 105 H47 10.8599 -15.9224 0.5245 H 1 UNK 0.2132 106 H48 8.7127 -10.9462 -0.9765 H 1 UNK 0.0465 107 H49 9.9597 -9.7355 -1.1546 H 1 UNK 0.0465 108 H50 10.5982 -10.3332 2.6196 H 1 UNK 0.0616 109 H51 8.8683 -8.2342 2.6905 H 1 UNK 0.0288 110 H52 8.4534 -9.8723 3.2008 H 1 UNK 0.0288 111 H53 6.8950 -8.5912 1.5258 H 1 UNK 0.0266 112 H54 7.2288 -10.3070 1.3103 H 1 UNK 0.0266 113 H55 7.4135 -9.0339 -0.8150 H 1 UNK 0.0280 114 H56 8.7089 -8.0951 -0.1032 H 1 UNK 0.0280 115 H57 9.4205 -16.0104 -1.6854 H 1 UNK 0.0234 116 H58 9.9153 -15.5939 -3.3086 H 1 UNK 0.0234 117 H59 9.0908 -14.4149 -2.3170 H 1 UNK 0.0234 118 H60 12.3801 -9.6138 -1.9554 H 1 UNK 0.0234 119 H61 13.4235 -8.8344 -3.1202 H 1 UNK 0.0234 120 H62 11.8898 -8.1107 -2.6995 H 1 UNK 0.0234 121 H63 15.5658 -7.0907 0.0654 H 1 UNK 0.2098 122 H64 17.4360 -12.3629 -2.4850 H 1 UNK 0.0317 123 H65 16.3447 -13.4714 -1.6482 H 1 UNK 0.0317 124 H66 17.5717 -12.9921 0.4787 H 1 UNK 0.0567 125 H67 19.5453 -12.2488 -1.6007 H 1 UNK 0.0532 126 H68 19.8731 -12.6325 0.1140 H 1 UNK 0.0532 @BOND 1 1 2 2 2 1 13 1 3 2 3 1 4 3 4 1 5 3 8 1 6 4 5 1 7 5 6 1 8 6 7 1 9 6 10 1 10 7 8 1 11 7 9 1 12 9 11 1 13 1 12 1 14 12 14 1 15 12 51 1 16 14 15 1 17 14 52 1 18 15 16 1 19 15 53 1 20 16 17 1 21 17 18 1 22 17 54 2 23 18 19 1 24 18 55 1 25 19 20 2 26 20 21 1 27 20 22 1 28 22 23 1 29 23 24 1 30 23 25 1 31 25 26 1 32 26 27 1 33 26 34 1 34 27 28 1 35 27 32 1 36 28 29 1 37 28 33 1 38 29 30 1 39 30 31 1 40 30 48 1 41 31 32 1 42 31 37 1 43 31 38 1 44 33 36 1 45 34 35 1 46 38 39 1 47 38 47 2 48 39 40 am 49 39 46 2 50 40 41 1 51 41 45 1 52 40 42 1 53 42 43 1 54 42 49 1 55 43 44 1 56 44 45 1 57 49 50 2 58 49 51 1 59 55 56 1 60 56 57 2 61 2 58 1 62 3 59 1 63 4 60 1 64 4 61 1 65 5 62 1 66 5 63 1 67 6 64 1 68 7 65 1 69 8 66 1 70 8 67 1 71 10 68 1 72 11 69 1 73 11 70 1 74 11 71 1 75 12 72 1 76 13 73 1 77 13 74 1 78 13 75 1 79 14 76 1 80 15 77 1 81 16 78 1 82 16 79 1 83 18 80 1 84 19 81 1 85 21 82 1 86 21 83 1 87 21 84 1 88 22 85 1 89 22 86 1 90 23 87 1 91 24 88 1 92 24 89 1 93 24 90 1 94 25 91 1 95 25 92 1 96 26 93 1 97 27 94 1 98 28 95 1 99 29 96 1 100 29 97 1 101 30 98 1 102 35 99 1 103 35 100 1 104 35 101 1 105 36 102 1 106 36 103 1 107 36 104 1 108 37 105 1 109 41 106 1 110 41 107 1 111 42 108 1 112 43 109 1 113 43 110 1 114 44 111 1 115 44 112 1 116 45 113 1 117 45 114 1 118 48 115 1 119 48 116 1 120 48 117 1 121 52 118 1 122 52 119 1 123 52 120 1 124 53 121 1 125 55 122 1 126 55 123 1 127 56 124 1 128 57 125 1 129 57 126 1 @MOLECULE FDBD00725 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.6841 0.1942 0.1886 N.4 1 UNK 0.2385 2 C 0.6827 0.4002 -0.2992 C.3 1 UNK -0.0196 3 C1 1.6712 0.2720 0.8742 C.3 1 UNK 0.0153 4 C2 -1.6255 0.1805 -0.9291 C.3 1 UNK -0.0059 5 C3 0.7508 1.7692 -0.9761 C.3 1 UNK -0.0213 6 C4 3.0822 -0.0502 0.4439 C.ar 1 UNK -0.0421 7 C5 -1.0425 1.2351 1.1496 C.3 1 UNK -0.0425 8 C6 -3.0351 -0.0857 -0.4718 C.ar 1 UNK -0.0029 9 C7 3.4708 -1.3753 0.3279 C.ar 1 UNK -0.0584 10 C8 3.9625 0.9851 0.1722 C.ar 1 UNK -0.0584 11 C9 -3.4949 -1.3933 -0.4008 C.ar 1 UNK -0.0535 12 C10 -3.8548 0.9801 -0.1276 C.ar 1 UNK -0.0535 13 C11 4.7741 -1.6731 -0.0699 C.ar 1 UNK -0.0615 14 C12 5.2658 0.6871 -0.2257 C.ar 1 UNK -0.0615 15 C13 -4.8007 -1.6402 0.0228 C.ar 1 UNK -0.0613 16 C14 -5.1606 0.7332 0.2962 C.ar 1 UNK -0.0613 17 C15 5.6715 -0.6420 -0.3467 C.ar 1 UNK -0.0617 18 C16 -5.6335 -0.5770 0.3715 C.ar 1 UNK -0.0617 19 H -0.7302 -0.7092 0.6599 H 1 UNK 0.2037 20 H1 0.9545 -0.3423 -1.0201 H 1 UNK 0.0852 21 H2 1.3285 -0.5081 1.5214 H 1 UNK 0.0368 22 H3 1.7020 1.2230 1.3637 H 1 UNK 0.0368 23 H4 -1.3345 -0.5854 -1.6173 H 1 UNK 0.0867 24 H5 -1.6036 1.1443 -1.3933 H 1 UNK 0.0867 25 H6 0.4822 2.5289 -0.2721 H 1 UNK 0.0284 26 H7 0.0716 1.7926 -1.8026 H 1 UNK 0.0284 27 H8 1.7462 1.9443 -1.3274 H 1 UNK 0.0284 28 H9 -0.9995 2.1916 0.6719 H 1 UNK 0.0778 29 H10 -0.3558 1.2149 1.9699 H 1 UNK 0.0778 30 H11 -2.0346 1.0610 1.5106 H 1 UNK 0.0778 31 H12 2.8025 -2.1343 0.5338 H 1 UNK 0.0620 32 H13 3.6569 1.9666 0.2633 H 1 UNK 0.0620 33 H14 -2.8753 -2.1770 -0.6595 H 1 UNK 0.0622 34 H15 -3.5009 1.9478 -0.1848 H 1 UNK 0.0622 35 H16 5.0743 -2.6564 -0.1594 H 1 UNK 0.0618 36 H17 5.9299 1.4500 -0.4306 H 1 UNK 0.0618 37 H18 -5.1507 -2.6095 0.0782 H 1 UNK 0.0618 38 H19 -5.7768 1.5198 0.5540 H 1 UNK 0.0618 39 H20 6.6358 -0.8624 -0.6411 H 1 UNK 0.0618 40 H21 -6.5995 -0.7597 0.6852 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 4 1 3 1 7 1 4 2 3 1 5 2 5 1 6 3 6 1 7 4 8 1 8 6 9 ar 9 6 10 ar 10 8 11 ar 11 8 12 ar 12 9 13 ar 13 10 14 ar 14 11 15 ar 15 12 16 ar 16 13 17 ar 17 14 17 ar 18 15 18 ar 19 16 18 ar 20 1 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 5 27 1 29 7 28 1 30 7 29 1 31 7 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 @MOLECULE FDBD00726 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1762 -0.2458 -1.3330 O.3 1 UNK -0.4889 2 O1 1.8401 -1.6765 -2.6056 O.3 1 UNK -0.3831 3 N 2.9109 0.4746 0.2116 N.4 1 UNK 0.2307 4 C 2.1343 -0.4351 -1.9585 C.3 1 UNK 0.1285 5 C1 2.6220 -0.7392 -0.5400 C.3 1 UNK -0.0035 6 C2 3.3184 0.1589 1.5740 C.3 1 UNK -0.0283 7 C3 0.8831 0.4399 -1.9934 C.3 1 UNK 0.1204 8 C4 3.6601 1.4485 2.3135 C.3 1 UNK -0.0219 9 C5 2.2121 -0.6085 2.2926 C.3 1 UNK -0.0219 10 C6 -1.1092 0.5293 -0.6979 C.ar 1 UNK 0.1241 11 C7 -1.7733 0.0550 0.4290 C.ar 1 UNK -0.0020 12 C8 -1.4879 -1.3058 0.9732 C.3 1 UNK -0.0063 13 C9 -1.3835 1.7993 -1.1965 C.ar 1 UNK -0.0197 14 C10 -2.7210 0.8582 1.0636 C.ar 1 UNK -0.0548 15 C11 -2.3309 2.6026 -0.5618 C.ar 1 UNK -0.0583 16 C12 -2.9996 2.1320 0.5681 C.ar 1 UNK -0.0613 17 C13 -2.3679 -2.3736 0.3785 C.2 1 UNK -0.0867 18 C14 -3.2314 -3.1140 1.0826 C.2 1 UNK -0.1023 19 H 2.6271 -2.2433 -2.5909 H 1 UNK 0.2102 20 H1 2.0739 1.0568 0.2400 H 1 UNK 0.2017 21 H2 3.6741 0.9694 -0.2500 H 1 UNK 0.2017 22 H3 2.9111 0.1078 -2.4552 H 1 UNK 0.0681 23 H4 1.8637 -1.2915 -0.0254 H 1 UNK 0.0841 24 H5 3.5282 -1.3030 -0.6167 H 1 UNK 0.0841 25 H6 4.1880 -0.4642 1.5513 H 1 UNK 0.0845 26 H7 1.0781 1.3660 -1.4942 H 1 UNK 0.0725 27 H8 0.6087 0.6409 -3.0079 H 1 UNK 0.0725 28 H9 2.7980 2.0816 2.3435 H 1 UNK 0.0284 29 H10 4.4548 1.9520 1.8039 H 1 UNK 0.0284 30 H11 3.9671 1.2165 3.3119 H 1 UNK 0.0284 31 H12 1.3276 -0.0075 2.3302 H 1 UNK 0.0284 32 H13 2.5280 -0.8409 3.2881 H 1 UNK 0.0284 33 H14 2.0051 -1.5151 1.7633 H 1 UNK 0.0284 34 H15 -1.6408 -1.2886 2.0321 H 1 UNK 0.0357 35 H16 -0.4766 -1.5464 0.7196 H 1 UNK 0.0357 36 H17 -0.8878 2.1455 -2.0328 H 1 UNK 0.0654 37 H18 -3.2159 0.5100 1.8996 H 1 UNK 0.0622 38 H19 -2.5370 3.5451 -0.9282 H 1 UNK 0.0619 39 H20 -3.7006 2.7263 1.0376 H 1 UNK 0.0618 40 H21 -2.3005 -2.5450 -0.6369 H 1 UNK 0.0570 41 H22 -3.3250 -2.9695 2.1001 H 1 UNK 0.0532 42 H23 -3.8040 -3.8296 0.6082 H 1 UNK 0.0532 @BOND 1 1 7 1 2 1 10 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 5 1 7 4 7 1 8 6 8 1 9 6 9 1 10 10 11 ar 11 10 13 ar 12 11 12 1 13 11 14 ar 14 12 17 1 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 17 18 2 19 2 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 9 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 17 40 1 41 18 41 1 42 18 42 1 @MOLECULE FDBD00727 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3606 2.7122 -0.8480 O.3 1 UNK -0.3816 2 O1 5.1802 -3.1616 -0.0017 O.3 1 UNK -0.5068 3 O2 -7.0996 -0.7714 -0.7257 O.3 1 UNK -0.5068 4 N 0.4053 0.8984 0.4920 N.4 1 UNK 0.2313 5 C 1.1403 1.8140 -0.3896 C.3 1 UNK 0.0052 6 C1 2.6237 1.8676 0.0404 C.3 1 UNK 0.1222 7 C2 -0.9746 0.7707 0.0569 C.3 1 UNK -0.0293 8 C3 0.4589 3.1822 -0.3230 C.3 1 UNK -0.0189 9 C4 3.3092 0.5180 0.0292 C.ar 1 UNK -0.0136 10 C5 -1.7522 -0.1758 0.9720 C.3 1 UNK 0.0126 11 C6 -3.1814 -0.3347 0.5180 C.ar 1 UNK -0.0421 12 C7 3.9045 0.0537 1.1887 C.ar 1 UNK -0.0525 13 C8 3.3257 -0.2205 -1.1409 C.ar 1 UNK -0.0525 14 C9 -4.1507 0.5283 1.0058 C.ar 1 UNK -0.0549 15 C10 -3.5021 -1.3420 -0.3793 C.ar 1 UNK -0.0549 16 C11 4.5369 -1.1895 1.1778 C.ar 1 UNK -0.0198 17 C12 3.9581 -1.4637 -1.1517 C.ar 1 UNK -0.0198 18 C13 4.5637 -1.9483 0.0077 C.ar 1 UNK 0.1169 19 C14 -5.4728 0.3805 0.5862 C.ar 1 UNK -0.0199 20 C15 -4.8242 -1.4897 -0.7990 C.ar 1 UNK -0.0199 21 C16 -5.8095 -0.6285 -0.3161 C.ar 1 UNK 0.1169 22 H 2.9526 3.5919 -0.8706 H 1 UNK 0.2105 23 H1 5.5868 -3.4866 0.7774 H 1 UNK 0.2921 24 H2 -7.7611 -0.1926 -0.4010 H 1 UNK 0.2921 25 H3 0.4245 1.2622 1.4447 H 1 UNK 0.2017 26 H4 0.8483 -0.0197 0.4570 H 1 UNK 0.2017 27 H5 1.1250 1.4777 -1.4053 H 1 UNK 0.0877 28 H6 2.6146 2.2391 1.0438 H 1 UNK 0.0701 29 H7 -0.9926 0.3857 -0.9413 H 1 UNK 0.0817 30 H8 -1.4347 1.7360 0.0946 H 1 UNK 0.0817 31 H9 0.4649 3.5349 0.6872 H 1 UNK 0.0285 32 H10 -0.5515 3.0944 -0.6641 H 1 UNK 0.0285 33 H11 0.9867 3.8742 -0.9455 H 1 UNK 0.0285 34 H12 -1.7453 0.2187 1.9666 H 1 UNK 0.0365 35 H13 -1.2812 -1.1360 0.9394 H 1 UNK 0.0365 36 H14 3.8809 0.6202 2.0510 H 1 UNK 0.0622 37 H15 2.8756 0.1440 -1.9951 H 1 UNK 0.0622 38 H16 -3.8964 1.2732 1.6732 H 1 UNK 0.0621 39 H17 -2.7694 -1.9766 -0.7334 H 1 UNK 0.0621 40 H18 4.9850 -1.5479 2.0355 H 1 UNK 0.0654 41 H19 3.9780 -2.0250 -2.0175 H 1 UNK 0.0654 42 H20 -6.2018 1.0177 0.9434 H 1 UNK 0.0654 43 H21 -5.0733 -2.2361 -1.4667 H 1 UNK 0.0654 @BOND 1 1 6 1 2 2 18 1 3 3 21 1 4 4 5 1 5 4 7 1 6 5 6 1 7 5 8 1 8 6 9 1 9 7 10 1 10 9 12 ar 11 9 13 ar 12 10 11 1 13 11 14 ar 14 11 15 ar 15 12 16 ar 16 13 17 ar 17 14 19 ar 18 15 20 ar 19 16 18 ar 20 17 18 ar 21 19 21 ar 22 20 21 ar 23 1 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 4 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 8 33 1 35 10 34 1 36 10 35 1 37 12 36 1 38 13 37 1 39 14 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 19 42 1 44 20 43 1 @MOLECULE FDBD00728 95 95 0 0 0 SMALL USER_CHARGES @ATOM 1 O 8.6842 3.2089 -0.2146 O.3 1 UNK -0.3752 2 O1 9.8879 6.6745 -0.1455 O.3 1 UNK -0.3752 3 O2 6.1769 0.5346 -0.0783 O.3 1 UNK -0.3752 4 O3 12.3896 9.3586 -0.1024 O.3 1 UNK -0.3752 5 O4 4.9721 -2.9189 0.1940 O.3 1 UNK -0.3752 6 O5 2.4851 -5.5476 0.7929 O.3 1 UNK -0.3742 7 O6 2.7957 -9.0700 -0.2939 O.3 1 UNK -0.4588 8 O7 13.5834 12.8266 0.0047 O.3 1 UNK -0.3752 9 O8 16.0733 15.5217 -0.0038 O.3 1 UNK -0.3752 10 O9 0.5718 -8.8018 -0.1502 O.2 1 UNK -0.2450 11 O10 17.2528 18.9968 0.0434 O.3 1 UNK -0.3807 12 N 0.8028 -15.1155 0.4937 N.pl3 1 UNK -0.3438 13 C -0.8604 -16.5834 -0.5243 C.3 1 UNK -0.0377 14 C1 -0.5137 -15.6963 0.6851 C.3 1 UNK 0.0091 15 C2 -2.2899 -17.1319 -0.3624 C.3 1 UNK -0.0545 16 C3 0.9671 -13.7828 0.3387 C.ar 1 UNK 0.0272 17 C4 -2.6394 -18.0184 -1.5720 C.3 1 UNK -0.0652 18 C5 2.2537 -13.2628 0.1761 C.ar 1 UNK -0.0401 19 C6 -0.1327 -12.9194 0.3388 C.ar 1 UNK -0.0401 20 C7 1.3416 -11.0243 0.0195 C.ar 1 UNK 0.0591 21 C8 2.4408 -11.8874 0.0176 C.ar 1 UNK -0.0460 22 C9 0.0540 -11.5442 0.1784 C.ar 1 UNK -0.0460 23 C10 8.5816 4.6345 -0.1918 C.3 1 UNK 0.0711 24 C11 9.9923 5.2504 -0.2129 C.3 1 UNK 0.0711 25 C12 7.3740 2.6380 -0.1857 C.3 1 UNK 0.0711 26 C13 7.4834 1.1025 -0.1963 C.3 1 UNK 0.0711 27 C14 11.1965 7.2494 -0.1626 C.3 1 UNK 0.0711 28 C15 11.0813 8.7826 -0.0861 C.3 1 UNK 0.0711 29 C16 6.2757 -0.8914 -0.0724 C.3 1 UNK 0.0711 30 C17 4.8684 -1.4982 0.0738 C.3 1 UNK 0.0711 31 C18 12.2834 10.7824 -0.0311 C.3 1 UNK 0.0711 32 C19 3.6661 -3.4785 0.3502 C.3 1 UNK 0.0711 33 C20 3.7768 -5.0067 0.4990 C.3 1 UNK 0.0711 34 C21 13.6924 11.4025 -0.0522 C.3 1 UNK 0.0711 35 C22 1.5480 -9.5368 -0.1492 C.2 1 UNK 0.3393 36 C23 2.5712 -6.9685 0.9419 C.3 1 UNK 0.0819 37 C24 2.8483 -7.6404 -0.4189 C.3 1 UNK 0.1160 38 C25 14.8900 13.4059 -0.0177 C.3 1 UNK 0.0711 39 C26 14.7685 14.9396 0.0387 C.3 1 UNK 0.0711 40 C27 15.9603 16.9459 0.0467 C.3 1 UNK 0.0711 41 C28 17.3658 17.5723 -0.0012 C.3 1 UNK 0.0706 42 C29 18.5575 19.5800 -0.0020 C.3 1 UNK 0.0365 43 H 1.5918 -15.7040 0.4764 H 1 UNK 0.1461 44 H1 -0.1693 -17.3984 -0.5791 H 1 UNK 0.0280 45 H2 -0.7991 -16.0042 -1.4219 H 1 UNK 0.0280 46 H3 -1.2392 -14.9150 0.7747 H 1 UNK 0.0461 47 H4 -0.5176 -16.2885 1.5763 H 1 UNK 0.0461 48 H5 -2.9806 -16.3166 -0.3063 H 1 UNK 0.0263 49 H6 -2.3498 -17.7124 0.5345 H 1 UNK 0.0263 50 H7 -2.5795 -17.4379 -2.4688 H 1 UNK 0.0230 51 H8 -3.6329 -18.3996 -1.4596 H 1 UNK 0.0230 52 H9 -1.9487 -18.8337 -1.6281 H 1 UNK 0.0230 53 H10 3.0682 -13.8966 0.1731 H 1 UNK 0.0636 54 H11 -1.0849 -13.2990 0.4577 H 1 UNK 0.0636 55 H12 3.3931 -11.5078 -0.1012 H 1 UNK 0.0626 56 H13 -0.7607 -10.9107 0.1772 H 1 UNK 0.0626 57 H14 8.0716 4.9413 0.6974 H 1 UNK 0.0583 58 H15 8.0343 4.9667 -1.0492 H 1 UNK 0.0583 59 H16 10.5508 4.8930 0.6269 H 1 UNK 0.0583 60 H17 10.4919 4.9703 -1.1167 H 1 UNK 0.0583 61 H18 6.8245 2.9624 -1.0446 H 1 UNK 0.0583 62 H19 6.8668 2.9535 0.7021 H 1 UNK 0.0583 63 H20 7.9306 0.7824 -1.1141 H 1 UNK 0.0583 64 H21 8.0894 0.7808 0.6248 H 1 UNK 0.0583 65 H22 11.6960 6.9735 -1.0677 H 1 UNK 0.0583 66 H23 11.7561 6.8903 0.6758 H 1 UNK 0.0583 67 H24 10.5230 9.1410 -0.9256 H 1 UNK 0.0583 68 H25 10.5806 9.0587 0.8183 H 1 UNK 0.0583 69 H26 6.8868 -1.2040 0.7484 H 1 UNK 0.0583 70 H27 6.7161 -1.2240 -0.9891 H 1 UNK 0.0583 71 H28 4.3973 -1.0998 0.9480 H 1 UNK 0.0583 72 H29 4.2838 -1.2550 -0.7887 H 1 UNK 0.0583 73 H30 11.7856 11.0582 0.8750 H 1 UNK 0.0583 74 H31 11.7227 11.1412 -0.8688 H 1 UNK 0.0583 75 H32 3.0733 -3.2459 -0.5097 H 1 UNK 0.0583 76 H33 3.2043 -3.0677 1.2236 H 1 UNK 0.0583 77 H34 4.1421 -5.4292 -0.4136 H 1 UNK 0.0583 78 H35 4.4533 -5.2415 1.2941 H 1 UNK 0.0583 79 H36 14.2494 11.0528 0.7918 H 1 UNK 0.0583 80 H37 14.1957 11.1175 -0.9524 H 1 UNK 0.0583 81 H38 1.6470 -7.3377 1.3348 H 1 UNK 0.0594 82 H39 3.3748 -7.1976 1.6102 H 1 UNK 0.0594 83 H40 2.1111 -7.3214 -1.1257 H 1 UNK 0.0721 84 H41 3.8251 -7.3578 -0.7518 H 1 UNK 0.0721 85 H42 15.3921 13.1202 -0.9183 H 1 UNK 0.0583 86 H43 15.4497 13.0597 0.8260 H 1 UNK 0.0583 87 H44 14.1970 15.2833 -0.7980 H 1 UNK 0.0583 88 H45 14.2791 15.2260 0.9461 H 1 UNK 0.0583 89 H46 15.4721 17.2333 0.9544 H 1 UNK 0.0583 90 H47 15.3874 17.2889 -0.7894 H 1 UNK 0.0583 91 H48 17.9366 17.2331 0.8379 H 1 UNK 0.0582 92 H49 17.8562 17.2809 -0.9065 H 1 UNK 0.0582 93 H50 18.4730 20.6461 0.0314 H 1 UNK 0.0524 94 H51 19.0468 19.2892 -0.9080 H 1 UNK 0.0524 95 H52 19.1291 19.2411 0.8367 H 1 UNK 0.0524 @BOND 1 23 1 1 2 1 25 1 3 2 24 1 4 27 2 1 5 26 3 1 6 3 29 1 7 4 28 1 8 31 4 1 9 30 5 1 10 5 32 1 11 33 6 1 12 6 36 1 13 7 35 1 14 37 7 1 15 8 34 1 16 38 8 1 17 9 39 1 18 40 9 1 19 35 10 2 20 41 11 1 21 11 42 1 22 12 14 1 23 16 12 1 24 14 13 1 25 13 15 1 26 15 17 1 27 18 16 ar 28 19 16 ar 29 21 18 ar 30 22 19 ar 31 20 21 ar 32 20 22 ar 33 35 20 1 34 24 23 1 35 25 26 1 36 28 27 1 37 29 30 1 38 34 31 1 39 32 33 1 40 36 37 1 41 39 38 1 42 40 41 1 43 12 43 1 44 13 44 1 45 13 45 1 46 14 46 1 47 14 47 1 48 15 48 1 49 15 49 1 50 17 50 1 51 17 51 1 52 17 52 1 53 18 53 1 54 19 54 1 55 21 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 24 59 1 60 24 60 1 61 25 61 1 62 25 62 1 63 26 63 1 64 26 64 1 65 27 65 1 66 27 66 1 67 28 67 1 68 28 68 1 69 29 69 1 70 29 70 1 71 30 71 1 72 30 72 1 73 31 73 1 74 31 74 1 75 32 75 1 76 32 76 1 77 33 77 1 78 33 78 1 79 34 79 1 80 34 80 1 81 36 81 1 82 36 82 1 83 37 83 1 84 37 84 1 85 38 85 1 86 38 86 1 87 39 87 1 88 39 88 1 89 40 89 1 90 40 90 1 91 41 91 1 92 41 92 1 93 42 93 1 94 42 94 1 95 42 95 1 @MOLECULE FDBD00729 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.2375 -2.0401 0.3036 S.O2 1 UNK 0.0064 2 S1 -1.6298 -1.3066 0.4406 S.2 1 UNK -0.0498 3 S2 -3.9664 0.4193 0.1136 S.O2 1 UNK 0.0623 4 O 1.0621 -2.9855 -0.7783 O.2 1 UNK -0.1686 5 O1 1.1788 -2.4163 1.7000 O.2 1 UNK -0.1686 6 O2 -4.3824 -0.5099 1.1579 O.2 1 UNK -0.1527 7 O3 -4.1753 1.8532 0.2711 O.2 1 UNK -0.1527 8 N 1.7953 1.9697 0.2535 N.4 1 UNK 0.2324 9 N1 -4.7071 -0.0776 -1.3544 N.3 1 UNK -0.2030 10 C 2.7081 -1.0327 0.0162 C.3 1 UNK 0.0852 11 C1 1.3805 1.0515 -0.8087 C.3 1 UNK 0.0074 12 C2 2.4687 -0.0075 -1.1122 C.3 1 UNK 0.0171 13 C3 0.0686 0.4367 -0.4111 C.ar 1 UNK 0.0340 14 C4 -0.0387 -0.8490 0.0732 C.ar 1 UNK 0.1359 15 C5 3.8987 -1.9325 -0.2993 C.3 1 UNK -0.0422 16 C6 -1.2184 1.0585 -0.4770 C.ar 1 UNK -0.0177 17 C7 -2.2267 0.2252 -0.0400 C.ar 1 UNK 0.1444 18 C8 3.0693 2.5894 -0.0728 C.3 1 UNK -0.0360 19 C9 3.4769 3.5541 1.0241 C.3 1 UNK -0.0245 20 H 1.8889 1.4512 1.1269 H 1 UNK 0.2019 21 H1 1.0900 2.7002 0.3500 H 1 UNK 0.2019 22 H2 -5.7185 0.0302 -1.2784 H 1 UNK 0.1443 23 H3 -4.4821 -1.0560 -1.5346 H 1 UNK 0.1443 24 H4 2.9242 -0.4800 0.9065 H 1 UNK 0.0540 25 H5 1.2503 1.5889 -1.7247 H 1 UNK 0.0905 26 H6 2.1761 -0.5427 -1.9913 H 1 UNK 0.0342 27 H7 3.3865 0.5297 -1.2302 H 1 UNK 0.0342 28 H8 3.6969 -2.4924 -1.1885 H 1 UNK 0.0248 29 H9 4.0632 -2.6054 0.5162 H 1 UNK 0.0248 30 H10 4.7712 -1.3309 -0.4469 H 1 UNK 0.0248 31 H11 -1.3745 2.0215 -0.8135 H 1 UNK 0.0648 32 H12 2.9773 3.1221 -0.9962 H 1 UNK 0.0811 33 H13 3.8155 1.8279 -0.1640 H 1 UNK 0.0811 34 H14 2.7346 4.3187 1.1207 H 1 UNK 0.0281 35 H15 4.4176 3.9996 0.7759 H 1 UNK 0.0281 36 H16 3.5661 3.0247 1.9497 H 1 UNK 0.0281 @BOND 1 1 4 2 2 1 5 2 3 1 10 1 4 1 14 1 5 2 14 ar 6 2 17 ar 7 3 6 2 8 3 7 2 9 3 9 1 10 3 17 1 11 8 11 1 12 8 18 1 13 10 12 1 14 10 15 1 15 11 12 1 16 11 13 1 17 13 14 ar 18 13 16 ar 19 16 17 ar 20 18 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 @MOLECULE FDBD00730 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.5250 -0.2791 0.9377 S.2 1 UNK -0.0934 2 O 5.5337 0.5578 0.5904 O.co2 1 UNK -0.5492 3 O1 3.6615 0.2582 1.8320 O.co2 1 UNK -0.5492 4 O2 -2.4725 -2.2513 0.2297 O.2 1 UNK -0.2861 5 C 3.4882 0.0704 -0.5973 C.3 1 UNK 0.0208 6 C1 2.0371 -0.2301 -0.4273 C.ar 1 UNK -0.0390 7 C2 1.1909 0.7187 0.1466 C.ar 1 UNK -0.0573 8 C3 1.5261 -1.4598 -0.8430 C.ar 1 UNK -0.0573 9 C4 -0.6772 -0.7913 -0.1108 C.ar 1 UNK 0.0228 10 C5 3.7735 1.2807 -1.5095 C.3 1 UNK -0.0532 11 C6 -0.1662 0.4382 0.3049 C.ar 1 UNK -0.0506 12 C7 0.1688 -1.7403 -0.6847 C.ar 1 UNK -0.0506 13 C8 4.2078 0.2965 0.7370 C.2 1 UNK 0.0489 14 C9 -2.0922 -1.0841 0.0545 C.2 1 UNK 0.1997 15 C10 -3.1395 -0.0190 0.0222 C.ar 1 UNK 0.0594 16 C11 -3.0898 1.1274 -0.6630 C.ar 1 UNK -0.0438 17 C12 -4.2793 1.8781 -0.4356 C.ar 1 UNK -0.0540 18 C13 -5.1458 1.2289 0.4161 C.ar 1 UNK -0.0236 19 H 3.8715 -0.8095 -1.0704 H 1 UNK 0.0406 20 H1 1.5690 1.6284 0.4541 H 1 UNK 0.0621 21 H2 2.1521 -2.1619 -1.2676 H 1 UNK 0.0621 22 H3 3.3959 2.1703 -1.0502 H 1 UNK 0.0239 23 H4 3.2934 1.1359 -2.4547 H 1 UNK 0.0239 24 H5 4.8291 1.3756 -1.6564 H 1 UNK 0.0239 25 H6 -0.7922 1.1402 0.7295 H 1 UNK 0.0625 26 H7 -0.2094 -2.6499 -0.9922 H 1 UNK 0.0625 27 H8 -2.3071 1.4244 -1.2664 H 1 UNK 0.0630 28 H9 -4.4694 2.7998 -0.8591 H 1 UNK 0.0623 29 H10 -6.0613 1.6070 0.7057 H 1 UNK 0.0693 @BOND 1 1 15 ar 2 1 18 ar 3 2 13 ar 4 3 13 ar 5 4 14 2 6 5 6 1 7 5 10 1 8 5 13 1 9 6 7 ar 10 6 8 ar 11 7 11 ar 12 8 12 ar 13 9 11 ar 14 9 12 ar 15 9 14 1 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 5 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 16 27 1 29 17 28 1 30 18 29 1 @MOLECULE FDBD00731 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4641 0.4115 -2.2065 O.3 1 UNK -0.3819 2 O1 2.9920 -2.6942 0.0874 O.3 1 UNK -0.5066 3 O2 4.1548 1.8786 0.8111 O.3 1 UNK -0.5066 4 N -2.7284 0.5497 -0.4352 N.4 1 UNK 0.2328 5 C -3.7730 -0.0718 0.3854 C.3 1 UNK -0.0203 6 C1 -1.4106 0.1342 0.0144 C.3 1 UNK -0.0023 7 C2 -0.3135 0.7843 -0.8374 C.3 1 UNK 0.1199 8 C3 -5.1398 0.3874 -0.1334 C.3 1 UNK -0.0193 9 C4 -3.6485 -1.5942 0.2627 C.3 1 UNK -0.0193 10 C5 -3.5934 0.3555 1.8468 C.3 1 UNK -0.0193 11 C6 1.0657 0.3614 -0.3811 C.ar 1 UNK -0.0072 12 C7 1.9759 1.3297 0.0057 C.ar 1 UNK -0.0141 13 C8 1.3874 -0.9847 -0.3603 C.ar 1 UNK -0.0141 14 C9 2.6589 -1.3747 0.0603 C.ar 1 UNK 0.1207 15 C10 3.2475 0.9397 0.4264 C.ar 1 UNK 0.1207 16 C11 3.5891 -0.4124 0.4537 C.ar 1 UNK 0.0213 17 H -1.3441 0.6747 -2.5184 H 1 UNK 0.2105 18 H1 2.3673 -3.3406 -0.1768 H 1 UNK 0.2921 19 H2 3.9255 2.7869 0.7928 H 1 UNK 0.2921 20 H3 -2.8034 1.5643 -0.3615 H 1 UNK 0.2020 21 H4 -2.8531 0.2564 -1.4041 H 1 UNK 0.2020 22 H5 -1.3322 -0.9299 -0.0655 H 1 UNK 0.0843 23 H6 -1.2826 0.4422 1.0311 H 1 UNK 0.0843 24 H7 -0.4130 1.8437 -0.7249 H 1 UNK 0.0698 25 H8 -5.2545 0.0842 -1.1531 H 1 UNK 0.0287 26 H9 -5.2061 1.4534 -0.0686 H 1 UNK 0.0287 27 H10 -5.9132 -0.0548 0.4593 H 1 UNK 0.0287 28 H11 -3.7754 -1.8811 -0.7603 H 1 UNK 0.0287 29 H12 -4.4018 -2.0630 0.8607 H 1 UNK 0.0287 30 H13 -2.6814 -1.9015 0.6020 H 1 UNK 0.0287 31 H14 -3.6821 1.4192 1.9209 H 1 UNK 0.0287 32 H15 -2.6261 0.0535 2.1904 H 1 UNK 0.0287 33 H16 -4.3466 -0.1080 2.4491 H 1 UNK 0.0287 34 H17 1.7169 2.3284 -0.0169 H 1 UNK 0.0658 35 H18 0.6946 -1.6916 -0.6526 H 1 UNK 0.0658 36 H19 4.5298 -0.7008 0.7649 H 1 UNK 0.0691 @BOND 1 1 7 1 2 2 14 1 3 3 15 1 4 4 5 1 5 4 6 1 6 5 8 1 7 5 9 1 8 5 10 1 9 6 7 1 10 7 11 1 11 11 12 ar 12 11 13 ar 13 12 15 ar 14 13 14 ar 15 14 16 ar 16 15 16 ar 17 1 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 12 34 1 35 13 35 1 36 16 36 1 @MOLECULE FDBD00732 65 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8427 -3.0719 -0.7025 O.2 1 UNK -0.2696 2 O1 -3.6186 -0.2529 -2.0144 O.2 1 UNK -0.2698 3 N 3.2275 -1.0670 0.4781 N.am 1 UNK -0.2663 4 N1 4.0145 3.0606 -0.7100 N.4 1 UNK -0.2444 5 N2 6.0375 2.1725 -0.6912 N.4 1 UNK -0.2408 6 N3 -3.1737 -1.4347 -0.0311 N.am 1 UNK -0.2815 7 C 2.5318 1.2919 0.2130 C.3 1 UNK 0.0296 8 C1 2.6696 0.1133 1.1593 C.3 1 UNK 0.0276 9 C2 3.8599 1.7947 -0.2020 C.3 1 UNK 0.1514 10 C3 5.1297 1.2489 -0.2010 C.3 1 UNK 0.1775 11 C4 4.6629 -1.1808 0.4539 C.3 1 UNK 0.0478 12 C5 5.5387 -0.0927 0.2190 C.3 1 UNK 0.0466 13 C6 5.3364 3.2415 -0.9843 C.3 1 UNK 0.2526 14 C7 2.4361 -2.0662 -0.1209 C.2 1 UNK 0.2509 15 C8 5.2168 -2.4510 0.7325 C.3 1 UNK -0.0396 16 C9 6.9307 -0.3269 0.2980 C.3 1 UNK -0.0487 17 C10 0.9770 -1.9023 -0.0978 C.3 1 UNK 0.0373 18 C11 6.5938 -2.6534 0.7953 C.3 1 UNK -0.0600 19 C12 7.4522 -1.5883 0.5834 C.3 1 UNK -0.0610 20 C13 5.8427 4.5084 -1.5413 C.3 1 UNK 0.0373 21 C14 0.3409 -1.2339 -1.1390 C.3 1 UNK -0.0479 22 C15 0.2414 -2.4165 0.9653 C.3 1 UNK -0.0479 23 C16 -1.7877 -1.5915 -0.0538 C.3 1 UNK 0.0337 24 C17 -1.0450 -1.0781 -1.1170 C.3 1 UNK -0.0398 25 C18 -1.1446 -2.2608 0.9873 C.3 1 UNK -0.0398 26 C19 -5.4368 -0.7679 -0.6581 C.3 1 UNK 0.0447 27 C20 -5.9800 0.2763 0.0627 C.3 1 UNK -0.0058 28 C21 -3.9856 -0.7968 -0.9785 C.2 1 UNK 0.2488 29 C22 -5.1776 1.3857 0.5407 C.3 1 UNK -0.0172 30 C23 -6.2051 -1.8233 -1.1111 C.3 1 UNK -0.0490 31 C24 -7.3465 0.2662 0.3428 C.3 1 UNK -0.0533 32 C25 -7.5715 -1.8334 -0.8310 C.3 1 UNK -0.0610 33 C26 -8.1422 -0.7886 -0.1041 C.3 1 UNK -0.0611 34 C27 -4.5786 1.3185 1.7968 C.3 1 UNK -0.0540 35 C28 -5.0088 2.5149 -0.2576 C.3 1 UNK -0.0540 36 C29 -3.8070 2.3857 2.2567 C.3 1 UNK -0.0612 37 C30 -4.2372 3.5821 0.2023 C.3 1 UNK -0.0612 38 C31 -3.6363 3.5175 1.4595 C.3 1 UNK -0.0617 39 H 3.2975 3.7204 -0.8510 H 1 UNK 0.3107 40 H1 7.0087 2.0517 -0.7977 H 1 UNK 0.3110 41 H2 -3.6388 -1.8197 0.7465 H 1 UNK 0.1551 42 H3 1.9988 2.0772 0.7070 H 1 UNK 0.0365 43 H4 2.0008 0.9700 -0.6584 H 1 UNK 0.0365 44 H5 3.3185 0.3885 1.9644 H 1 UNK 0.0473 45 H6 1.6955 -0.1396 1.5227 H 1 UNK 0.0473 46 H7 4.5841 -3.2502 0.8938 H 1 UNK 0.0636 47 H8 7.5803 0.4592 0.1397 H 1 UNK 0.0625 48 H9 6.9717 -3.5920 0.9986 H 1 UNK 0.0618 49 H10 8.4734 -1.7271 0.6364 H 1 UNK 0.0618 50 H11 5.0292 5.1912 -1.6712 H 1 UNK 0.0351 51 H12 6.3064 4.3220 -2.4874 H 1 UNK 0.0351 52 H13 6.5601 4.9318 -0.8697 H 1 UNK 0.0351 53 H14 0.8923 -0.8548 -1.9246 H 1 UNK 0.0626 54 H15 0.7193 -2.9112 1.7346 H 1 UNK 0.0626 55 H16 -1.5209 -0.5830 -1.8873 H 1 UNK 0.0636 56 H17 -1.6942 -2.6408 1.7738 H 1 UNK 0.0636 57 H18 -5.7746 -2.5921 -1.6483 H 1 UNK 0.0625 58 H19 -7.7687 1.0392 0.8807 H 1 UNK 0.0624 59 H20 -8.1602 -2.6139 -1.1616 H 1 UNK 0.0618 60 H21 -9.1532 -0.7960 0.1030 H 1 UNK 0.0618 61 H22 -4.7055 0.4807 2.3859 H 1 UNK 0.0624 62 H23 -5.4538 2.5617 -1.1875 H 1 UNK 0.0624 63 H24 -3.3624 2.3379 3.1868 H 1 UNK 0.0618 64 H25 -4.1109 4.4194 -0.3876 H 1 UNK 0.0618 65 H26 -3.0655 4.3070 1.7998 H 1 UNK 0.0618 @BOND 1 1 14 2 2 2 28 2 3 3 8 1 4 3 11 1 5 3 14 am 6 4 9 1 7 4 13 1 8 5 10 1 9 5 13 1 10 6 23 1 11 6 28 am 12 7 8 1 13 7 9 1 14 9 10 1 15 10 12 1 16 11 12 1 17 11 15 1 18 12 16 1 19 13 20 1 20 14 17 1 21 15 18 1 22 16 19 1 23 17 21 1 24 17 22 1 25 18 19 1 26 21 24 1 27 22 25 1 28 23 24 1 29 23 25 1 30 26 27 1 31 26 28 1 32 26 30 1 33 27 29 1 34 27 31 1 35 29 34 1 36 29 35 1 37 30 32 1 38 31 33 1 39 32 33 1 40 34 36 1 41 35 37 1 42 36 38 1 43 37 38 1 44 4 39 1 45 5 40 1 46 6 41 1 47 7 42 1 48 7 43 1 49 8 44 1 50 8 45 1 51 15 46 1 52 16 47 1 53 18 48 1 54 19 49 1 55 20 50 1 56 20 51 1 57 20 52 1 58 21 53 1 59 22 54 1 60 24 55 1 61 25 56 1 62 30 57 1 63 31 58 1 64 32 59 1 65 33 60 1 66 34 61 1 67 35 62 1 68 36 63 1 69 37 64 1 70 38 65 1 @MOLECULE FDBD00733 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.2770 3.4429 0.3990 Cl 1 UNK -0.0811 2 O -2.8217 -0.5545 2.0057 O.3 1 UNK -0.3769 3 O1 0.1210 1.6737 -1.6868 O.3 1 UNK -0.3914 4 O2 -4.2482 1.0430 0.3982 O.3 1 UNK -0.4466 5 O3 -5.1776 -0.9770 -0.2279 O.2 1 UNK -0.2475 6 O4 6.2329 0.7938 1.6373 O.2 1 UNK -0.2879 7 C -1.7112 -0.3274 -0.1769 C.3 1 UNK 0.0126 8 C1 -0.6561 -1.3862 0.2134 C.3 1 UNK -0.0291 9 C2 0.7039 -1.1797 -0.4699 C.3 1 UNK -0.0311 10 C3 1.2675 0.2256 -0.0570 C.3 1 UNK 0.0007 11 C4 -2.9266 -0.8741 0.6214 C.3 1 UNK 0.1677 12 C5 -1.1723 1.0477 0.2657 C.3 1 UNK -0.0177 13 C6 0.2285 1.3649 -0.3043 C.3 1 UNK 0.0600 14 C7 -1.3905 -2.7091 0.0115 C.3 1 UNK -0.0462 15 C8 2.7202 0.4766 -0.6262 C.3 1 UNK 0.0131 16 C9 -2.8412 -2.4068 0.4409 C.3 1 UNK -0.0127 17 C10 1.6778 -2.3063 -0.0802 C.3 1 UNK -0.0458 18 C11 -2.0451 -0.3247 -1.6946 C.3 1 UNK -0.0561 19 C12 3.0798 -2.0759 -0.6302 C.3 1 UNK -0.0302 20 C13 3.5859 -0.7189 -0.2131 C.2 1 UNK -0.0559 21 C14 -4.2514 -0.3071 0.2084 C.2 1 UNK 0.3408 22 C15 2.7796 0.6043 -2.1652 C.3 1 UNK -0.0520 23 C16 3.2796 1.7785 -0.0707 C.2 1 UNK -0.0701 24 C17 4.7085 -0.6112 0.5148 C.2 1 UNK -0.0149 25 C18 4.3956 1.8923 0.6559 C.2 1 UNK -0.0180 26 C19 5.1974 0.7002 0.9870 C.2 1 UNK 0.1787 27 C20 -5.4595 1.7152 0.0439 C.3 1 UNK 0.1659 28 H -1.9809 -0.8915 2.3525 H 1 UNK 0.2109 29 H1 1.0010 1.8725 -2.0431 H 1 UNK 0.2098 30 H2 -0.3160 -1.3290 1.2263 H 1 UNK 0.0310 31 H3 0.5863 -1.2119 -1.5329 H 1 UNK 0.0308 32 H4 1.4102 0.2352 1.0034 H 1 UNK 0.0340 33 H5 -1.1161 1.0631 1.3341 H 1 UNK 0.0297 34 H6 -1.8447 1.7893 -0.1122 H 1 UNK 0.0297 35 H7 0.6043 2.2158 0.2245 H 1 UNK 0.0596 36 H8 -0.9655 -3.4763 0.6244 H 1 UNK 0.0269 37 H9 -1.3270 -3.0632 -0.9962 H 1 UNK 0.0269 38 H10 -3.5267 -2.7302 -0.3144 H 1 UNK 0.0299 39 H11 -3.0957 -2.9207 1.3442 H 1 UNK 0.0299 40 H12 1.3049 -3.2320 -0.4660 H 1 UNK 0.0271 41 H13 1.7446 -2.3259 0.9875 H 1 UNK 0.0271 42 H14 -2.4167 -1.2867 -1.9797 H 1 UNK 0.0236 43 H15 -1.1601 -0.1040 -2.2541 H 1 UNK 0.0236 44 H16 -2.7884 0.4185 -1.8950 H 1 UNK 0.0236 45 H17 3.0538 -2.1304 -1.6985 H 1 UNK 0.0310 46 H18 3.7351 -2.8274 -0.2420 H 1 UNK 0.0310 47 H19 2.3960 -0.2889 -2.6123 H 1 UNK 0.0241 48 H20 3.7943 0.7494 -2.4722 H 1 UNK 0.0241 49 H21 2.1896 1.4408 -2.4767 H 1 UNK 0.0241 50 H22 2.7544 2.6439 -0.2714 H 1 UNK 0.0582 51 H23 5.2416 -1.4631 0.7496 H 1 UNK 0.0655 52 H24 4.6983 2.8215 0.9876 H 1 UNK 0.0653 53 H25 -5.6537 1.5808 -0.9997 H 1 UNK 0.0872 54 H26 -6.2769 1.3125 0.6047 H 1 UNK 0.0872 @BOND 1 1 27 1 2 2 11 1 3 3 13 1 4 4 21 1 5 4 27 1 6 5 21 2 7 6 26 2 8 7 8 1 9 7 11 1 10 7 12 1 11 7 18 1 12 8 9 1 13 8 14 1 14 9 10 1 15 9 17 1 16 10 13 1 17 10 15 1 18 11 16 1 19 11 21 1 20 12 13 1 21 14 16 1 22 15 20 1 23 15 22 1 24 15 23 1 25 17 19 1 26 19 20 1 27 20 24 2 28 23 25 2 29 24 26 1 30 25 26 1 31 2 28 1 32 3 29 1 33 8 30 1 34 9 31 1 35 10 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 27 53 1 57 27 54 1 @MOLECULE FDBD00734 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6032 -0.2421 -0.4731 O.3 1 UNK -0.4857 2 O1 -2.5680 0.3452 1.4351 O.3 1 UNK -0.3861 3 O2 -4.7286 0.6062 -0.3218 O.3 1 UNK -0.3923 4 O3 1.0982 1.9329 -0.1597 O.3 1 UNK -0.4915 5 C -2.8115 -0.6306 0.4193 C.3 1 UNK 0.1120 6 C1 -1.4813 -1.2532 0.0104 C.3 1 UNK 0.1177 7 C2 -3.4826 0.0702 -0.7546 C.3 1 UNK 0.0733 8 C3 0.7350 -0.4316 -0.2517 C.ar 1 UNK 0.1620 9 C4 1.5816 0.6609 -0.0948 C.ar 1 UNK 0.1615 10 C5 1.2347 -1.7282 -0.1863 C.ar 1 UNK -0.0163 11 C6 2.9427 0.4547 0.1299 C.ar 1 UNK -0.0163 12 C7 2.5959 -1.9343 0.0384 C.ar 1 UNK -0.0581 13 C8 3.4499 -0.8429 0.1965 C.ar 1 UNK -0.0581 14 C9 2.0371 2.9927 0.0124 C.3 1 UNK 0.0790 15 H -2.1398 -0.0791 2.1950 H 1 UNK 0.2100 16 H1 -5.1630 1.0547 -1.0641 H 1 UNK 0.2095 17 H2 -3.4527 -1.4126 0.7689 H 1 UNK 0.0650 18 H3 -1.0382 -1.7327 0.8581 H 1 UNK 0.0723 19 H4 -1.6512 -1.9726 -0.7632 H 1 UNK 0.0723 20 H5 -2.8544 0.8614 -1.1071 H 1 UNK 0.0584 21 H6 -3.6451 -0.6284 -1.5486 H 1 UNK 0.0584 22 H7 0.6010 -2.5343 -0.3035 H 1 UNK 0.0655 23 H8 3.5745 1.2623 0.2469 H 1 UNK 0.0655 24 H9 2.9711 -2.8944 0.0877 H 1 UNK 0.0619 25 H10 4.4569 -0.9955 0.3627 H 1 UNK 0.0619 26 H11 1.5312 3.9327 -0.0606 H 1 UNK 0.0660 27 H12 2.7874 2.9314 -0.7480 H 1 UNK 0.0660 28 H13 2.4970 2.9090 0.9749 H 1 UNK 0.0660 @BOND 1 1 6 1 2 1 8 1 3 2 5 1 4 3 7 1 5 4 9 1 6 4 14 1 7 5 6 1 8 5 7 1 9 8 9 ar 10 8 10 ar 11 9 11 ar 12 10 12 ar 13 11 13 ar 14 12 13 ar 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD00735 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.8636 2.6126 1.6755 S.3 1 UNK -0.1162 2 F 6.3354 -2.0553 -1.2659 F 1 UNK -0.1659 3 F1 5.4129 -3.4487 0.1340 F 1 UNK -0.1659 4 F2 4.3581 -2.8723 -1.6846 F 1 UNK -0.1659 5 O -9.6323 -0.9393 -1.2938 O.3 1 UNK -0.3898 6 N -3.5011 -0.1022 0.7501 N.4 1 UNK 0.2429 7 N1 -6.3249 -0.4923 0.2682 N.4 1 UNK 0.2443 8 C -3.9811 -1.1410 -0.1694 C.3 1 UNK 0.0095 9 C1 -4.4961 0.1544 1.7985 C.3 1 UNK 0.0095 10 C2 2.6952 -0.2169 1.3959 C.3 1 UNK 0.0189 11 C3 -5.8449 0.5479 1.1862 C.3 1 UNK 0.0095 12 C4 -5.3303 -0.7482 -0.7808 C.3 1 UNK 0.0095 13 C5 -2.2162 -0.4802 1.3353 C.3 1 UNK -0.0280 14 C6 3.6767 0.9692 1.6759 C.3 1 UNK 0.0385 15 C7 1.3929 0.1291 0.6829 C.2 1 UNK -0.0347 16 C8 -1.0783 -0.1590 0.3671 C.3 1 UNK 0.0063 17 C9 0.2482 -0.5209 0.9588 C.2 1 UNK -0.0746 18 C10 -7.6106 -0.1160 -0.3160 C.3 1 UNK -0.0078 19 C11 1.3876 1.2726 -0.2527 C.ar 1 UNK -0.0081 20 C12 3.3639 -1.3718 0.6694 C.2 1 UNK -0.0636 21 C13 2.0238 2.4721 0.1064 C.ar 1 UNK 0.0159 22 C14 4.8852 1.0200 0.7711 C.2 1 UNK -0.0695 23 C15 4.5393 -1.2711 0.0263 C.2 1 UNK 0.0513 24 C16 5.2578 -0.0165 0.0088 C.2 1 UNK -0.0533 25 C17 -8.3854 -1.3504 -0.7489 C.3 1 UNK 0.0841 26 C18 0.7445 1.1936 -1.4981 C.ar 1 UNK -0.0533 27 C19 1.9875 3.5760 -0.7540 C.ar 1 UNK -0.0477 28 C20 5.1654 -2.4203 -0.7031 C.3 1 UNK 0.4171 29 C21 0.7232 2.2923 -2.3584 C.ar 1 UNK -0.0611 30 C22 1.3400 3.4829 -1.9848 C.ar 1 UNK -0.0607 31 H -10.1358 -1.7197 -1.5738 H 1 UNK 0.2096 32 H1 -3.3645 0.7581 0.2194 H 1 UNK 0.2038 33 H2 -6.4604 -1.3524 0.7994 H 1 UNK 0.2038 34 H3 -4.0939 -2.0595 0.3677 H 1 UNK 0.0868 35 H4 -3.2680 -1.2552 -0.9589 H 1 UNK 0.0868 36 H5 -4.1493 0.9506 2.4236 H 1 UNK 0.0868 37 H6 -4.6280 -0.7396 2.3715 H 1 UNK 0.0868 38 H7 2.4195 -0.5078 2.3880 H 1 UNK 0.0405 39 H8 -6.5606 0.6809 1.9704 H 1 UNK 0.0868 40 H9 -5.7196 1.4579 0.6375 H 1 UNK 0.0868 41 H10 -5.2045 0.1373 -1.3681 H 1 UNK 0.0868 42 H11 -5.6771 -1.5551 -1.3919 H 1 UNK 0.0868 43 H12 -2.2177 -1.5299 1.5426 H 1 UNK 0.0817 44 H13 -2.0698 0.0716 2.2403 H 1 UNK 0.0817 45 H14 4.0208 0.7506 2.6652 H 1 UNK 0.0468 46 H15 -1.0899 0.8884 0.1487 H 1 UNK 0.0359 47 H16 -1.2199 -0.7300 -0.5266 H 1 UNK 0.0359 48 H17 0.2866 -1.3152 1.6166 H 1 UNK 0.0577 49 H18 -7.4401 0.5085 -1.1680 H 1 UNK 0.0837 50 H19 -8.1828 0.4089 0.4202 H 1 UNK 0.0837 51 H20 2.8873 -2.2872 0.6700 H 1 UNK 0.0584 52 H21 5.4451 1.8863 0.7390 H 1 UNK 0.0583 53 H22 6.0796 0.0831 -0.6074 H 1 UNK 0.0620 54 H23 -7.8274 -1.8841 -1.4897 H 1 UNK 0.0610 55 H24 -8.5491 -1.9911 0.0923 H 1 UNK 0.0610 56 H25 0.2831 0.3146 -1.7802 H 1 UNK 0.0624 57 H26 2.4411 4.4604 -0.4764 H 1 UNK 0.0629 58 H27 0.2496 2.2220 -3.2726 H 1 UNK 0.0618 59 H28 1.3179 4.2967 -2.6191 H 1 UNK 0.0618 @BOND 1 1 14 1 2 1 21 1 3 2 28 1 4 3 28 1 5 4 28 1 6 5 25 1 7 6 8 1 8 6 9 1 9 6 13 1 10 7 11 1 11 7 12 1 12 7 18 1 13 8 12 1 14 9 11 1 15 10 14 1 16 10 15 1 17 10 20 1 18 13 16 1 19 14 22 1 20 15 17 2 21 15 19 1 22 16 17 1 23 18 25 1 24 19 21 ar 25 19 26 ar 26 20 23 2 27 21 27 ar 28 22 24 2 29 23 24 1 30 23 28 1 31 26 29 ar 32 27 30 ar 33 29 30 ar 34 5 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 20 51 1 55 22 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 29 58 1 62 30 59 1 @MOLECULE FDBD00736 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.0276 -0.5367 1.7173 S.2 1 UNK -0.1013 2 O -3.6054 -1.6282 -1.4873 O.co2 1 UNK -0.5449 3 O1 -3.3336 -0.0124 -3.0644 O.co2 1 UNK -0.5449 4 O2 3.3091 -4.9062 1.6025 O.co2 1 UNK -0.5446 5 O3 1.2975 -5.6627 0.8626 O.co2 1 UNK -0.5446 6 N 1.0590 1.3459 -0.7322 N.4 1 UNK -0.1746 7 N1 0.8670 2.9299 0.8126 N.4 1 UNK -0.3064 8 C 1.7060 2.1610 0.1545 C.3 1 UNK 0.2588 9 C1 3.2050 2.1427 0.3178 C.3 1 UNK 0.0503 10 C2 3.7820 3.5602 0.3670 C.3 1 UNK -0.0422 11 C3 1.6922 0.3828 -1.6075 C.3 1 UNK 0.1781 12 C4 -0.2777 1.6116 -0.6329 C.3 1 UNK 0.2258 13 C5 5.3050 3.5349 0.4968 C.3 1 UNK -0.0554 14 C6 1.8111 -0.9644 -0.9475 C.3 1 UNK 0.0173 15 C7 -0.3712 2.5920 0.3268 C.3 1 UNK 0.0784 16 C8 -1.2098 0.9255 -1.4258 C.2 1 UNK 0.0164 17 C9 -2.2303 0.1772 -0.9280 C.2 1 UNK -0.0140 18 C10 5.8871 4.9393 0.5056 C.3 1 UNK -0.0653 19 C11 0.7845 -1.8992 -1.0820 C.3 1 UNK -0.0520 20 C12 2.9465 -1.2778 -0.2004 C.3 1 UNK -0.0520 21 C13 -2.5499 -0.0414 0.5370 C.3 1 UNK 0.0057 22 C14 0.8936 -3.1476 -0.4695 C.3 1 UNK -0.0524 23 C15 3.0554 -2.5263 0.4122 C.3 1 UNK -0.0524 24 C16 2.0291 -3.4611 0.2776 C.3 1 UNK -0.0027 25 C17 -3.8862 0.5104 0.9872 C.ar 1 UNK -0.0059 26 C18 -3.1027 -0.4612 -1.9522 C.2 1 UNK 0.0682 27 C19 -4.3553 1.8023 0.8945 C.ar 1 UNK -0.0512 28 C20 2.1425 -4.7631 0.9159 C.2 1 UNK 0.0717 29 C21 -5.6689 1.9343 1.4302 C.ar 1 UNK -0.0545 30 C22 -6.1539 0.7382 1.9116 C.ar 1 UNK -0.0241 31 H 1.0799 3.6000 1.5017 H 1 UNK 0.1708 32 H1 3.6383 1.6195 -0.5089 H 1 UNK 0.0389 33 H2 3.4359 1.6542 1.2414 H 1 UNK 0.0389 34 H3 3.3688 4.0758 1.2086 H 1 UNK 0.0271 35 H4 3.5287 4.0601 -0.5445 H 1 UNK 0.0271 36 H5 2.6707 0.7337 -1.8613 H 1 UNK 0.1086 37 H6 1.0878 0.2761 -2.4840 H 1 UNK 0.1086 38 H7 5.7154 2.9936 -0.3299 H 1 UNK 0.0263 39 H8 5.5550 3.0622 1.4236 H 1 UNK 0.0263 40 H9 -1.2571 3.0182 0.6408 H 1 UNK 0.0876 41 H10 -1.1150 0.9929 -2.4512 H 1 UNK 0.0687 42 H11 5.6478 5.4303 -0.4145 H 1 UNK 0.0230 43 H12 6.9501 4.8841 0.6145 H 1 UNK 0.0230 44 H13 5.4731 5.4919 1.3230 H 1 UNK 0.0230 45 H14 -0.0556 -1.6672 -1.6346 H 1 UNK 0.0623 46 H15 3.7059 -0.5861 -0.1009 H 1 UNK 0.0623 47 H16 -1.7837 0.4280 1.1180 H 1 UNK 0.0367 48 H17 -2.5996 -1.1008 0.6785 H 1 UNK 0.0367 49 H18 0.1342 -3.8393 -0.5691 H 1 UNK 0.0624 50 H19 3.8954 -2.7583 0.9650 H 1 UNK 0.0624 51 H20 -3.8184 2.5828 0.4851 H 1 UNK 0.0626 52 H21 -6.1952 2.8217 1.4547 H 1 UNK 0.0623 53 H22 -7.0863 0.6240 2.3390 H 1 UNK 0.0693 @BOND 1 1 25 ar 2 1 30 ar 3 2 26 ar 4 3 26 ar 5 4 28 ar 6 5 28 ar 7 6 8 1 8 6 11 1 9 6 12 1 10 7 8 1 11 7 15 1 12 8 9 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 12 16 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 17 2 22 17 21 1 23 17 26 1 24 19 22 1 25 20 23 1 26 21 25 1 27 22 24 1 28 23 24 1 29 24 28 1 30 25 27 ar 31 27 29 ar 32 29 30 ar 33 7 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 13 38 1 41 13 39 1 42 15 40 1 43 16 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 27 51 1 54 29 52 1 55 30 53 1 @MOLECULE FDBD00737 144 147 0 0 0 SMALL USER_CHARGES @ATOM 1 C 7.4753 -11.6232 -1.3054 C.3 1 UNK -0.0238 2 C1 7.5719 -13.1161 -0.9214 C.3 1 UNK 0.1233 3 C2 6.5003 -10.8641 -0.3907 C.3 1 UNK -0.0494 4 N 6.3153 -13.7266 -0.4824 N.am 1 UNK -0.2815 5 C3 5.1181 -11.5118 -0.5621 C.3 1 UNK -0.0370 6 C4 5.1800 -12.9460 -0.0068 C.3 1 UNK 0.0159 7 C5 8.5492 -13.2845 0.2107 C.2 1 UNK 0.3281 8 O 8.4655 -12.5966 1.2155 O.2 1 UNK -0.2487 9 O1 7.2083 -15.7804 -0.7008 O.2 1 UNK -0.2666 10 C6 6.2597 -15.0803 -0.3832 C.2 1 UNK 0.2883 11 C7 5.0731 -15.7990 0.1258 C.2 1 UNK 0.2760 12 O2 3.9767 -15.2625 0.1425 O.2 1 UNK -0.2814 13 C8 10.3517 -14.4948 1.1261 C.3 1 UNK 0.1123 14 C9 11.0974 -15.8022 0.7846 C.3 1 UNK 0.0438 15 O3 9.4565 -14.2525 0.0223 O.3 1 UNK -0.4594 16 C10 12.0261 -12.9959 -0.0745 C.3 1 UNK -0.0442 17 O4 9.6945 -16.9780 -0.7340 O.2 1 UNK -0.2967 18 C11 11.4327 -13.3999 1.2920 C.3 1 UNK -0.0060 19 C12 10.1499 -16.9056 0.3953 C.2 1 UNK 0.1433 20 C13 13.3224 -11.0112 0.8194 C.3 1 UNK -0.0477 21 C14 13.4241 -12.3596 0.0747 C.3 1 UNK -0.0382 22 C15 10.9403 -12.1651 2.0719 C.3 1 UNK -0.0590 23 C16 15.2662 -10.1023 -0.5024 C.3 1 UNK 0.0813 24 C17 15.3941 -11.4493 -1.2419 C.3 1 UNK 0.0844 25 C18 14.7063 -10.3381 0.9141 C.3 1 UNK -0.0242 26 C19 14.0056 -12.1189 -1.3337 C.3 1 UNK -0.0213 27 O5 5.4337 -18.0616 -0.5046 O.3 1 UNK -0.3387 28 C20 5.2170 -17.2107 0.6369 C.3 1 UNK 0.2399 29 C21 5.5961 -19.4478 -0.1525 C.3 1 UNK 0.0651 30 C22 4.3301 -19.9655 0.5632 C.3 1 UNK -0.0260 31 C23 3.9464 -17.6454 1.4054 C.3 1 UNK 0.0183 32 C24 4.0632 -19.1223 1.8225 C.3 1 UNK -0.0428 33 C25 5.8021 -20.2392 -1.4608 C.3 1 UNK 0.0037 34 C26 5.6263 -21.7601 -1.2540 C.3 1 UNK 0.0817 35 O6 5.4082 -22.4206 -2.5062 O.3 1 UNK -0.3754 36 C27 6.7448 -22.4183 0.9429 C.3 1 UNK -0.0411 37 C28 6.8216 -22.3444 -0.5556 C.2 1 UNK -0.0442 38 C29 7.8917 -22.7763 -1.2295 C.2 1 UNK -0.0604 39 C30 4.1665 -21.9948 -3.0771 C.3 1 UNK 0.0372 40 C31 3.7420 -16.7777 2.6632 C.3 1 UNK -0.0571 41 C32 9.7980 -17.9306 1.4350 C.3 1 UNK 0.0332 42 C33 9.2960 -17.2916 2.7433 C.3 1 UNK -0.0522 43 C34 10.9973 -18.7990 1.6806 C.2 1 UNK -0.0726 44 C35 10.9639 -20.1178 1.4764 C.2 1 UNK -0.0449 45 C36 9.7173 -20.8285 1.0311 C.3 1 UNK -0.0413 46 C37 12.1934 -20.9581 1.6738 C.3 1 UNK 0.1090 47 C38 12.6309 -21.6022 0.3419 C.3 1 UNK 0.1457 48 O7 12.4208 -20.6914 -0.7467 O.3 1 UNK -0.3694 49 O8 11.9338 -21.9769 2.6434 O.3 1 UNK -0.3845 50 C39 14.0701 -22.0401 0.4233 C.2 1 UNK 0.1674 51 C40 9.0633 -23.3600 -0.5611 C.2 1 UNK -0.0617 52 C41 10.1966 -23.6455 -1.2052 C.2 1 UNK -0.0620 53 C42 14.4194 -23.0943 1.4413 C.3 1 UNK 0.0179 54 C43 13.6133 -24.3973 1.2578 C.3 1 UNK -0.0376 55 C44 12.5735 -21.3677 -1.9988 C.3 1 UNK 0.0375 56 O9 14.9200 -21.5589 -0.3090 O.2 1 UNK -0.2943 57 C45 11.3314 -24.2130 -0.4665 C.2 1 UNK -0.0654 58 C46 12.5432 -24.3731 -1.0038 C.2 1 UNK -0.0812 59 C47 13.6889 -24.9136 -0.1946 C.3 1 UNK -0.0248 60 C48 15.9273 -23.4150 1.4336 C.3 1 UNK -0.0556 61 C49 13.6167 -26.4519 -0.1958 C.3 1 UNK -0.0589 62 O10 16.5515 -9.4827 -0.4063 O.3 1 UNK -0.3892 63 O11 15.9281 -11.2211 -2.5507 O.3 1 UNK -0.3772 64 C50 16.1960 -12.4686 -3.1989 C.3 1 UNK 0.0369 65 O12 6.3477 -17.2597 1.5165 O.3 1 UNK -0.3583 66 H 7.1337 -11.5464 -2.3165 H 1 UNK 0.0288 67 H1 8.4458 -11.1864 -1.1950 H 1 UNK 0.0288 68 H2 7.8761 -13.6070 -1.8222 H 1 UNK 0.0616 69 H3 6.4595 -9.8330 -0.6738 H 1 UNK 0.0266 70 H4 6.8194 -10.9147 0.6294 H 1 UNK 0.0266 71 H5 4.8573 -11.5371 -1.5995 H 1 UNK 0.0280 72 H6 4.3793 -10.9454 -0.0346 H 1 UNK 0.0280 73 H7 5.2359 -12.8897 1.0603 H 1 UNK 0.0465 74 H8 4.2992 -13.4458 -0.3522 H 1 UNK 0.0465 75 H9 9.7768 -14.5240 2.0280 H 1 UNK 0.0741 76 H10 11.6580 -16.1141 1.6409 H 1 UNK 0.0378 77 H11 11.7401 -15.6086 -0.0487 H 1 UNK 0.0378 78 H12 12.1061 -13.8681 -0.6891 H 1 UNK 0.0272 79 H13 11.3761 -12.2714 -0.5188 H 1 UNK 0.0272 80 H14 12.2081 -13.8348 1.8874 H 1 UNK 0.0334 81 H15 12.6532 -10.3662 0.2892 H 1 UNK 0.0269 82 H16 12.9574 -11.1903 1.8091 H 1 UNK 0.0269 83 H17 14.0565 -13.0158 0.6353 H 1 UNK 0.0302 84 H18 10.1582 -11.6845 1.5221 H 1 UNK 0.0234 85 H19 11.7525 -11.4819 2.2079 H 1 UNK 0.0234 86 H20 10.5683 -12.4716 3.0272 H 1 UNK 0.0234 87 H21 14.6015 -9.4647 -1.0469 H 1 UNK 0.0619 88 H22 16.0545 -12.0990 -0.7065 H 1 UNK 0.0622 89 H23 15.3737 -10.9720 1.4596 H 1 UNK 0.0291 90 H24 14.6104 -9.3993 1.4185 H 1 UNK 0.0291 91 H25 13.3440 -11.4823 -1.8831 H 1 UNK 0.0294 92 H26 14.1095 -13.0614 -1.8295 H 1 UNK 0.0294 93 H27 6.4317 -19.5677 0.5050 H 1 UNK 0.0598 94 H28 4.4735 -20.9880 0.8439 H 1 UNK 0.0290 95 H29 3.4929 -19.8879 -0.0985 H 1 UNK 0.0290 96 H30 3.1054 -17.5180 0.7562 H 1 UNK 0.0355 97 H31 4.8718 -19.2394 2.5134 H 1 UNK 0.0270 98 H32 3.1575 -19.4431 2.2934 H 1 UNK 0.0270 99 H33 6.7908 -20.0525 -1.8249 H 1 UNK 0.0318 100 H34 5.0622 -19.9144 -2.1623 H 1 UNK 0.0318 101 H35 4.7659 -21.9130 -0.6365 H 1 UNK 0.0644 102 H36 5.8074 -22.0210 1.2720 H 1 UNK 0.0275 103 H37 7.5433 -21.8480 1.3695 H 1 UNK 0.0275 104 H38 6.8290 -23.4385 1.2545 H 1 UNK 0.0275 105 H39 7.8956 -22.6970 -2.2584 H 1 UNK 0.0618 106 H40 4.0137 -22.4938 -4.0112 H 1 UNK 0.0524 107 H41 4.1918 -20.9372 -3.2377 H 1 UNK 0.0524 108 H42 3.3658 -22.2351 -2.4092 H 1 UNK 0.0524 109 H43 4.5785 -16.8982 3.3194 H 1 UNK 0.0234 110 H44 2.8478 -17.0827 3.1655 H 1 UNK 0.0234 111 H45 3.6578 -15.7499 2.3777 H 1 UNK 0.0234 112 H46 8.9877 -18.5249 1.0675 H 1 UNK 0.0417 113 H47 10.0686 -16.6806 3.1612 H 1 UNK 0.0239 114 H48 9.0346 -18.0615 3.4389 H 1 UNK 0.0239 115 H49 8.4360 -16.6887 2.5387 H 1 UNK 0.0239 116 H50 11.8713 -18.3649 2.0164 H 1 UNK 0.0579 117 H51 8.9208 -20.1213 0.9288 H 1 UNK 0.0275 118 H52 9.4482 -21.5660 1.7581 H 1 UNK 0.0275 119 H53 9.8951 -21.3042 0.0893 H 1 UNK 0.0275 120 H54 12.9844 -20.3282 2.0236 H 1 UNK 0.0671 121 H55 12.0321 -22.4703 0.1611 H 1 UNK 0.0705 122 H56 11.2168 -22.5487 2.3275 H 1 UNK 0.2103 123 H57 9.0071 -23.5576 0.4502 H 1 UNK 0.0618 124 H58 10.2751 -23.4680 -2.2188 H 1 UNK 0.0617 125 H59 14.1539 -22.6760 2.3897 H 1 UNK 0.0376 126 H60 12.5896 -24.2101 1.5067 H 1 UNK 0.0277 127 H61 14.0330 -25.1432 1.8999 H 1 UNK 0.0277 128 H62 12.4140 -20.6761 -2.7995 H 1 UNK 0.0524 129 H63 11.8587 -22.1611 -2.0651 H 1 UNK 0.0524 130 H64 13.5620 -21.7715 -2.0679 H 1 UNK 0.0524 131 H65 11.1857 -24.5016 0.5136 H 1 UNK 0.0615 132 H66 12.6961 -24.1211 -1.9928 H 1 UNK 0.0575 133 H67 14.6113 -24.5860 -0.6267 H 1 UNK 0.0341 134 H68 16.1981 -23.8337 0.4869 H 1 UNK 0.0236 135 H69 16.1465 -24.1177 2.2102 H 1 UNK 0.0236 136 H70 16.4840 -22.5162 1.5984 H 1 UNK 0.0236 137 H71 12.6905 -26.7658 0.2385 H 1 UNK 0.0235 138 H72 14.4306 -26.8476 0.3751 H 1 UNK 0.0235 139 H73 13.6788 -26.8111 -1.2018 H 1 UNK 0.0235 140 H74 17.1533 -10.0614 0.0874 H 1 UNK 0.2099 141 H75 16.5942 -12.2851 -4.1749 H 1 UNK 0.0524 142 H76 15.2883 -13.0287 -3.2835 H 1 UNK 0.0524 143 H77 16.9058 -13.0247 -2.6228 H 1 UNK 0.0524 144 H78 7.1442 -16.9872 1.0347 H 1 UNK 0.2132 @BOND 1 2 1 1 2 7 2 1 3 1 3 1 4 2 4 1 5 3 5 1 6 4 6 1 7 6 5 1 8 15 7 1 9 7 8 2 10 4 10 am 11 10 9 2 12 10 11 1 13 11 12 2 14 18 13 1 15 13 14 1 16 14 19 1 17 13 15 1 18 21 16 1 19 16 18 1 20 18 22 1 21 19 17 2 22 25 20 1 23 20 21 1 24 21 26 1 25 23 62 1 26 23 24 1 27 24 63 1 28 25 23 1 29 26 24 1 30 11 28 1 31 28 27 1 32 28 65 1 33 27 29 1 34 29 33 1 35 29 30 1 36 28 31 1 37 31 40 1 38 30 32 1 39 32 31 1 40 33 34 1 41 34 35 1 42 34 37 1 43 37 36 1 44 37 38 2 45 35 39 1 46 19 41 1 47 41 42 1 48 41 43 1 49 43 44 2 50 44 46 1 51 44 45 1 52 46 49 1 53 46 47 1 54 47 48 1 55 47 50 1 56 38 51 1 57 51 52 2 58 50 53 1 59 53 60 1 60 53 54 1 61 54 59 1 62 48 55 1 63 50 56 2 64 52 57 1 65 57 58 2 66 59 58 1 67 59 61 1 68 63 64 1 69 1 66 1 70 1 67 1 71 2 68 1 72 3 69 1 73 3 70 1 74 5 71 1 75 5 72 1 76 6 73 1 77 6 74 1 78 13 75 1 79 14 76 1 80 14 77 1 81 16 78 1 82 16 79 1 83 18 80 1 84 20 81 1 85 20 82 1 86 21 83 1 87 22 84 1 88 22 85 1 89 22 86 1 90 23 87 1 91 24 88 1 92 25 89 1 93 25 90 1 94 26 91 1 95 26 92 1 96 29 93 1 97 30 94 1 98 30 95 1 99 31 96 1 100 32 97 1 101 32 98 1 102 33 99 1 103 33 100 1 104 34 101 1 105 36 102 1 106 36 103 1 107 36 104 1 108 38 105 1 109 39 106 1 110 39 107 1 111 39 108 1 112 40 109 1 113 40 110 1 114 40 111 1 115 41 112 1 116 42 113 1 117 42 114 1 118 42 115 1 119 43 116 1 120 45 117 1 121 45 118 1 122 45 119 1 123 46 120 1 124 47 121 1 125 49 122 1 126 51 123 1 127 52 124 1 128 53 125 1 129 54 126 1 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C3 1.0991 -3.3075 -1.5956 C.3 1 UNK -0.0186 17 C4 -2.6399 -3.3714 1.8260 C.3 1 UNK 0.1048 18 C5 2.6045 -3.3515 -1.8345 C.3 1 UNK 0.1048 19 C6 -4.5471 -2.0857 1.3344 C.cat 1 UNK 0.4249 20 C7 4.5254 -2.0891 -1.3358 C.cat 1 UNK 0.4249 21 C8 -5.4628 -1.0399 -0.5092 C.cat 1 UNK 0.3944 22 C9 5.4462 -1.0533 0.5108 C.cat 1 UNK 0.3944 23 C10 -6.2650 1.3418 -0.8447 C.ar 1 UNK 0.1001 24 C11 6.2766 1.3184 0.8480 C.ar 1 UNK 0.1001 25 C12 -6.5908 1.6289 0.4807 C.ar 1 UNK -0.0218 26 C13 6.6115 1.6004 -0.4763 C.ar 1 UNK -0.0218 27 C14 -6.1959 2.3703 -1.7846 C.ar 1 UNK -0.0218 28 C15 6.2164 2.3485 1.7866 C.ar 1 UNK -0.0218 29 C16 -6.8474 2.9445 0.8666 C.ar 1 UNK -0.0401 30 C17 6.8862 2.9125 -0.8621 C.ar 1 UNK -0.0401 31 C18 -6.4526 3.6859 -1.3988 C.ar 1 UNK -0.0401 32 C19 6.4911 3.6604 1.4010 C.ar 1 UNK -0.0401 33 C20 -6.7784 3.9730 -0.0732 C.ar 1 UNK 0.0412 34 C21 6.8259 3.9424 0.0766 C.ar 1 UNK 0.0412 35 H -5.0539 -3.7441 2.4376 H 1 UNK 0.2548 36 H1 -6.3655 -2.7273 2.0458 H 1 UNK 0.2548 37 H2 5.0163 -3.7547 -2.4356 H 1 UNK 0.2548 38 H3 6.3388 -2.7541 -2.0389 H 1 UNK 0.2548 39 H4 -6.2502 -0.2066 -2.1640 H 1 UNK 0.2648 40 H5 6.2370 -0.2288 2.1682 H 1 UNK 0.2648 41 H6 -4.9989 -3.0032 -0.9266 H 1 UNK 0.2547 42 H7 -5.6683 -2.1422 -2.2374 H 1 UNK 0.2547 43 H8 4.9561 -3.0104 0.9278 H 1 UNK 0.2547 44 H9 5.6307 -2.1567 2.2407 H 1 UNK 0.2547 45 H10 -1.1809 -4.2347 -0.3523 H 1 UNK 0.0266 46 H11 -1.1869 -2.4746 -0.3538 H 1 UNK 0.0266 47 H12 1.1606 -4.2186 0.3343 H 1 UNK 0.0266 48 H13 1.1365 -2.4585 0.3548 H 1 UNK 0.0266 49 H14 -0.7323 -2.4570 2.0317 H 1 UNK 0.0297 50 H15 -0.7187 -4.2265 2.0273 H 1 UNK 0.0297 51 H16 0.7099 -2.4073 -2.0234 H 1 UNK 0.0297 52 H17 0.6719 -4.1762 -2.0514 H 1 UNK 0.0297 53 H18 -3.0503 -4.2615 1.3967 H 1 UNK 0.0693 54 H19 -2.8290 -3.3556 2.8790 H 1 UNK 0.0693 55 H20 3.0053 -4.2465 -1.4065 H 1 UNK 0.0693 56 H21 2.7940 -3.3369 -2.8875 H 1 UNK 0.0693 57 H22 -6.6420 0.8679 1.1759 H 1 UNK 0.0652 58 H23 6.6561 0.8383 -1.1708 H 1 UNK 0.0652 59 H24 -5.9549 2.1578 -2.7653 H 1 UNK 0.0652 60 H25 5.9686 2.1399 2.7664 H 1 UNK 0.0652 61 H26 -7.0883 3.1569 1.8473 H 1 UNK 0.0633 62 H27 7.1340 3.1212 -1.8419 H 1 UNK 0.0633 63 H28 -6.4015 4.4468 -2.0940 H 1 UNK 0.0633 64 H29 6.4467 4.4224 2.0955 H 1 UNK 0.0633 @BOND 1 1 33 1 2 2 34 1 3 3 17 1 4 3 19 2 5 4 18 1 6 4 20 2 7 5 19 1 8 5 21 2 9 6 20 1 10 6 22 2 11 7 19 1 12 8 20 1 13 9 21 1 14 9 23 1 15 10 22 1 16 10 24 1 17 11 21 1 18 12 22 1 19 13 14 1 20 13 15 1 21 14 16 1 22 15 17 1 23 16 18 1 24 23 25 ar 25 23 27 ar 26 24 26 ar 27 24 28 ar 28 25 29 ar 29 26 30 ar 30 27 31 ar 31 28 32 ar 32 29 33 ar 33 30 34 ar 34 31 33 ar 35 32 34 ar 36 7 35 1 37 7 36 1 38 8 37 1 39 8 38 1 40 9 39 1 41 10 40 1 42 11 41 1 43 11 42 1 44 12 43 1 45 12 44 1 46 13 45 1 47 13 46 1 48 14 47 1 49 14 48 1 50 15 49 1 51 15 50 1 52 16 51 1 53 16 52 1 54 17 53 1 55 17 54 1 56 18 55 1 57 18 56 1 58 25 57 1 59 26 58 1 60 27 59 1 61 28 60 1 62 29 61 1 63 30 62 1 64 31 63 1 65 32 64 1 @MOLECULE FDBD00739 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.3375 -1.0942 -0.8826 S.3 1 UNK -0.1180 2 F 2.3201 2.5586 -0.2266 F 1 UNK -0.1909 3 O -1.7324 0.1435 0.8269 O.3 1 UNK -0.3030 4 O1 -3.4381 1.9339 -0.4484 O.3 1 UNK -0.3916 5 O2 1.1662 -2.6416 0.2992 O.2 1 UNK -0.1731 6 N 0.3986 -0.4738 0.1106 N.ar 1 UNK -0.0667 7 N1 2.7389 -1.0143 0.1070 N.ar 1 UNK 0.0956 8 N2 4.3427 0.6636 -0.0915 N.pl3 1 UNK -0.2454 9 C -0.9742 -0.8873 0.1837 C.3 1 UNK 0.2762 10 C1 -1.5657 -1.1113 -1.2000 C.3 1 UNK 0.0856 11 C2 -3.1237 -0.1608 0.6564 C.3 1 UNK 0.1341 12 C3 -3.9080 1.1381 0.6277 C.3 1 UNK 0.0800 13 C4 0.6991 0.8624 -0.0249 C.ar 1 UNK 0.2167 14 C5 1.4210 -1.4416 0.1787 C.ar 1 UNK 0.6206 15 C6 1.9606 1.2707 -0.0944 C.ar 1 UNK 0.2736 16 C7 3.0324 0.2541 -0.0217 C.ar 1 UNK 0.3516 17 H -3.9340 2.7672 -0.4749 H 1 UNK 0.2095 18 H1 5.0688 0.0004 -0.0447 H 1 UNK 0.2884 19 H2 4.5550 1.6200 -0.1883 H 1 UNK 0.2884 20 H3 -1.0149 -1.8065 0.7299 H 1 UNK 0.1419 21 H4 -1.2865 -0.3256 -1.8705 H 1 UNK 0.0469 22 H5 -1.2269 -2.0135 -1.6649 H 1 UNK 0.0469 23 H6 -3.4861 -0.7588 1.4663 H 1 UNK 0.0738 24 H7 -4.9480 0.9269 0.4911 H 1 UNK 0.0592 25 H8 -3.7761 1.6622 1.5512 H 1 UNK 0.0592 26 H9 -0.0647 1.5548 -0.0730 H 1 UNK 0.1406 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 3 9 1 5 3 11 1 6 4 12 1 7 5 14 2 8 6 9 1 9 6 13 ar 10 6 14 ar 11 7 14 ar 12 7 16 ar 13 8 16 1 14 9 10 1 15 11 12 1 16 13 15 ar 17 15 16 ar 18 4 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBD00740 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.7253 2.3981 0.0362 Cl 1 UNK -0.0815 2 S 2.4192 -1.1742 0.0118 S.O2 1 UNK 0.1017 3 S1 -2.9783 -0.8233 0.0959 S.O2 1 UNK 0.0574 4 O 2.3684 -1.9171 -1.2345 O.2 1 UNK -0.1462 5 O1 2.4092 -1.8751 1.2831 O.2 1 UNK -0.1462 6 O2 -2.7811 -2.1384 0.6844 O.2 1 UNK -0.1532 7 O3 -3.9596 0.0883 0.6621 O.2 1 UNK -0.1532 8 N 2.3558 1.8403 -0.0376 N.pl3 1 UNK -0.3026 9 N1 3.7005 -0.1643 -0.0261 N.2 1 UNK -0.1214 10 N2 -3.2891 -1.0027 -1.5733 N.3 1 UNK -0.2035 11 C 0.9686 -0.1616 0.0183 C.ar 1 UNK 0.1355 12 C1 1.0993 1.2288 -0.0073 C.ar 1 UNK 0.0607 13 C2 -1.4286 -0.0061 0.0545 C.ar 1 UNK 0.1252 14 C3 -0.2772 -0.7889 0.0489 C.ar 1 UNK -0.0052 15 C4 -0.0699 1.9979 -0.0011 C.ar 1 UNK -0.0183 16 C5 -1.3259 1.3848 0.0292 C.ar 1 UNK 0.0691 17 C6 3.5141 1.1136 -0.0444 C.2 1 UNK 0.1076 18 H 2.4084 2.8232 -0.0545 H 1 UNK 0.1531 19 H1 -4.1833 -1.4757 -1.7037 H 1 UNK 0.1442 20 H2 -2.5462 -1.5564 -1.9999 H 1 UNK 0.1442 21 H3 -0.3443 -1.8186 0.0671 H 1 UNK 0.0658 22 H4 -0.0043 3.0277 -0.0191 H 1 UNK 0.0652 23 H5 4.3785 1.6769 -0.0679 H 1 UNK 0.1017 @BOND 1 1 16 1 2 2 4 2 3 2 5 2 4 2 9 1 5 2 11 1 6 3 6 2 7 3 7 2 8 3 10 1 9 3 13 1 10 8 12 1 11 8 17 1 12 9 17 2 13 11 12 ar 14 11 14 ar 15 12 15 ar 16 13 14 ar 17 13 16 ar 18 15 16 ar 19 8 18 1 20 10 19 1 21 10 20 1 22 14 21 1 23 15 22 1 24 17 23 1 @MOLECULE FDBD00741 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1460 -2.9910 -1.5375 O.2 1 UNK -0.2694 2 O1 -5.7708 -0.3780 -1.8020 O.co2 1 UNK -0.5479 3 O2 -3.7319 0.3849 -2.4777 O.co2 1 UNK -0.5479 4 O3 3.7288 -2.8110 0.9195 O.3 1 UNK -0.4610 5 O4 1.9222 -2.2667 2.2436 O.2 1 UNK -0.2444 6 N -2.4490 -0.9075 -0.5359 N.am 1 UNK -0.2840 7 N1 0.4408 -2.0767 -0.1005 N.4 1 UNK 0.2457 8 C -3.9078 -1.0340 -0.5243 C.3 1 UNK 0.0699 9 C1 -4.5278 -0.5787 0.7931 C.3 1 UNK -0.0034 10 C2 -1.8666 0.3666 -0.0834 C.3 1 UNK 0.0408 11 C3 -3.9799 0.7349 1.2792 C.ar 1 UNK -0.0406 12 C4 -2.7108 1.1696 0.8710 C.ar 1 UNK -0.0268 13 C5 -0.2151 -1.6308 -1.3172 C.3 1 UNK 0.0531 14 C6 -1.6883 -1.9139 -1.1478 C.2 1 UNK 0.2643 15 C7 1.8776 -1.8356 -0.1595 C.3 1 UNK 0.0770 16 C8 -4.4237 -0.2623 -1.7059 C.2 1 UNK 0.0625 17 C9 2.1960 -0.3452 -0.3600 C.3 1 UNK 0.0048 18 C10 -4.7208 1.5078 2.1848 C.ar 1 UNK -0.0582 19 C11 -2.2137 2.3884 1.3570 C.ar 1 UNK -0.0568 20 C12 0.3168 -2.3708 -2.5272 C.3 1 UNK -0.0129 21 C13 3.6888 -0.0014 -0.4612 C.3 1 UNK -0.0220 22 C14 -4.2156 2.7161 2.6625 C.ar 1 UNK -0.0615 23 C15 -2.9629 3.1578 2.2468 C.ar 1 UNK -0.0614 24 C16 2.4764 -2.3134 1.1530 C.2 1 UNK 0.3560 25 C17 3.9600 1.4593 -0.7191 C.ar 1 UNK -0.0471 26 C18 4.0483 1.9153 -2.0258 C.ar 1 UNK -0.0586 27 C19 4.1162 2.3232 0.3547 C.ar 1 UNK -0.0586 28 C20 4.4195 -3.3100 2.0692 C.3 1 UNK 0.0899 29 C21 4.2989 3.2665 -2.2646 C.ar 1 UNK -0.0615 30 C22 4.3666 3.6744 0.1158 C.ar 1 UNK -0.0615 31 C23 4.4580 4.1460 -1.1939 C.ar 1 UNK -0.0617 32 C24 5.2157 -2.1839 2.6935 C.3 1 UNK -0.0306 33 H 0.2755 -3.0760 0.0200 H 1 UNK 0.2030 34 H1 0.0565 -1.5522 0.6854 H 1 UNK 0.2030 35 H2 -4.1901 -2.0630 -0.6037 H 1 UNK 0.0565 36 H3 -4.3349 -1.3242 1.5360 H 1 UNK 0.0335 37 H4 -5.5757 -0.4445 0.6234 H 1 UNK 0.0335 38 H5 -1.6842 0.9699 -0.9481 H 1 UNK 0.0514 39 H6 -0.9819 0.1059 0.4591 H 1 UNK 0.0514 40 H7 -0.0316 -0.5889 -1.4774 H 1 UNK 0.0947 41 H8 2.2916 -2.3634 -0.9931 H 1 UNK 0.0969 42 H9 1.7879 0.1945 0.4689 H 1 UNK 0.0329 43 H10 1.7654 -0.0746 -1.3014 H 1 UNK 0.0329 44 H11 -5.6471 1.1796 2.5000 H 1 UNK 0.0620 45 H12 -1.2845 2.7188 1.0530 H 1 UNK 0.0621 46 H13 0.1512 -3.4208 -2.4044 H 1 UNK 0.0289 47 H14 1.3657 -2.1844 -2.6266 H 1 UNK 0.0289 48 H15 -0.1909 -2.0300 -3.4053 H 1 UNK 0.0289 49 H16 4.1125 -0.5699 -1.2625 H 1 UNK 0.0315 50 H17 4.1283 -0.2379 0.4853 H 1 UNK 0.0315 51 H18 -4.7698 3.2824 3.3236 H 1 UNK 0.0618 52 H19 -2.5888 4.0537 2.5966 H 1 UNK 0.0618 53 H20 3.9296 1.2606 -2.8147 H 1 UNK 0.0620 54 H21 4.0478 1.9694 1.3218 H 1 UNK 0.0620 55 H22 5.0816 -4.0978 1.7760 H 1 UNK 0.0694 56 H23 3.7138 -3.6898 2.7781 H 1 UNK 0.0694 57 H24 4.3666 3.6154 -3.2335 H 1 UNK 0.0618 58 H25 4.4843 4.3253 0.9080 H 1 UNK 0.0618 59 H26 4.6434 5.1457 -1.3705 H 1 UNK 0.0618 60 H27 5.9198 -1.8074 1.9812 H 1 UNK 0.0262 61 H28 5.7383 -2.5501 3.5524 H 1 UNK 0.0262 62 H29 4.5517 -1.3983 2.9882 H 1 UNK 0.0262 @BOND 1 1 14 2 2 2 16 ar 3 3 16 ar 4 4 24 1 5 4 28 1 6 5 24 2 7 6 8 1 8 6 10 1 9 6 14 am 10 7 13 1 11 7 15 1 12 8 9 1 13 8 16 1 14 9 11 1 15 10 12 1 16 11 12 ar 17 11 18 ar 18 12 19 ar 19 13 14 1 20 13 20 1 21 15 17 1 22 15 24 1 23 17 21 1 24 18 22 ar 25 19 23 ar 26 21 25 1 27 22 23 ar 28 25 26 ar 29 25 27 ar 30 26 29 ar 31 27 30 ar 32 28 32 1 33 29 31 ar 34 30 31 ar 35 7 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 13 40 1 43 15 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 26 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 29 57 1 60 30 58 1 61 31 59 1 62 32 60 1 63 32 61 1 64 32 62 1 @MOLECULE FDBD00742 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3318 2.6835 -0.2773 Cl 1 UNK -0.0823 2 O 3.6704 -0.9467 -0.9041 O.3 1 UNK -0.4867 3 N 6.8201 0.4780 0.3745 N.4 1 UNK 0.2372 4 C 5.8855 -0.1004 -0.5902 C.3 1 UNK 0.0031 5 C1 7.0410 -0.4440 1.4881 C.3 1 UNK -0.0347 6 C2 8.0879 0.8066 -0.2760 C.3 1 UNK -0.0347 7 C3 4.5506 -0.4039 0.0712 C.3 1 UNK 0.1291 8 C4 7.9623 0.1657 2.5311 C.3 1 UNK -0.0245 9 C5 7.8774 1.7644 -1.4366 C.3 1 UNK -0.0245 10 C6 -0.3864 -0.2659 -0.3508 C.ar 1 UNK -0.0157 11 C7 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1208 12 C8 -1.8078 -0.0269 -0.1561 C.2 1 UNK 0.0081 13 C9 0.1281 -0.4049 -1.6397 C.ar 1 UNK -0.0505 14 C10 0.4623 -0.3559 0.7525 C.ar 1 UNK -0.0505 15 C11 1.4914 -0.6338 -1.8255 C.ar 1 UNK -0.0194 16 C12 1.8257 -0.5848 0.5668 C.ar 1 UNK -0.0194 17 C13 -2.7691 -1.1646 0.0019 C.ar 1 UNK -0.0159 18 C14 -2.3072 1.2489 -0.1097 C.2 1 UNK 0.0563 19 C15 -3.7366 1.5442 0.0871 C.ar 1 UNK -0.0061 20 C16 -3.0210 -1.6374 1.2669 C.ar 1 UNK -0.0540 21 C17 -3.3570 -1.6859 -1.1251 C.ar 1 UNK -0.0540 22 C18 -3.9160 -2.6971 1.4142 C.ar 1 UNK -0.0612 23 C19 -4.2520 -2.7455 -0.9778 C.ar 1 UNK -0.0612 24 C20 -4.2262 1.7032 1.3739 C.ar 1 UNK -0.0532 25 C21 -4.5653 1.6575 -1.0178 C.ar 1 UNK -0.0532 26 C22 -4.5315 -3.2511 0.2919 C.ar 1 UNK -0.0617 27 C23 -5.5800 1.9825 1.5606 C.ar 1 UNK -0.0612 28 C24 -5.9192 1.9370 -0.8311 C.ar 1 UNK -0.0612 29 C25 -6.4265 2.0994 0.4581 C.ar 1 UNK -0.0617 30 H 6.4134 1.3379 0.7427 H 1 UNK 0.2034 31 H1 6.2989 -1.0072 -0.9796 H 1 UNK 0.0848 32 H2 5.7262 0.6038 -1.3799 H 1 UNK 0.0848 33 H3 7.4839 -1.3434 1.1141 H 1 UNK 0.0812 34 H4 6.0978 -0.6514 1.9487 H 1 UNK 0.0812 35 H5 8.5356 -0.0933 -0.6429 H 1 UNK 0.0812 36 H6 8.7250 1.2791 0.4422 H 1 UNK 0.0812 37 H7 4.6930 -1.1116 0.8610 H 1 UNK 0.0751 38 H8 4.1338 0.4934 0.4786 H 1 UNK 0.0751 39 H9 8.9118 0.3798 2.0868 H 1 UNK 0.0281 40 H10 8.0937 -0.5245 3.3381 H 1 UNK 0.0281 41 H11 7.5302 1.0712 2.9030 H 1 UNK 0.0281 42 H12 7.2414 1.3072 -2.1655 H 1 UNK 0.0281 43 H13 8.8217 1.9970 -1.8828 H 1 UNK 0.0281 44 H14 7.4209 2.6635 -1.0787 H 1 UNK 0.0281 45 H15 -0.4999 -0.3384 -2.4559 H 1 UNK 0.0625 46 H16 0.0815 -0.2531 1.7062 H 1 UNK 0.0625 47 H17 1.8749 -0.7372 -2.7780 H 1 UNK 0.0654 48 H18 2.4560 -0.6519 1.3812 H 1 UNK 0.0654 49 H19 -2.5589 -1.2184 2.0890 H 1 UNK 0.0624 50 H20 -3.1415 -1.3025 -2.0587 H 1 UNK 0.0624 51 H21 -4.1227 -3.0712 2.3535 H 1 UNK 0.0618 52 H22 -4.7074 -3.1555 -1.8082 H 1 UNK 0.0618 53 H23 -3.5954 1.6158 2.1859 H 1 UNK 0.0624 54 H24 -4.1846 1.5363 -1.9693 H 1 UNK 0.0624 55 H25 -5.1937 -4.0351 0.4008 H 1 UNK 0.0618 56 H26 -5.9553 2.1027 2.5144 H 1 UNK 0.0618 57 H27 -6.5455 2.0236 -1.6468 H 1 UNK 0.0618 58 H28 -7.4281 2.3060 0.5962 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 7 1 3 2 11 1 4 3 4 1 5 3 5 1 6 3 6 1 7 4 7 1 8 5 8 1 9 6 9 1 10 10 12 1 11 10 13 ar 12 10 14 ar 13 11 15 ar 14 11 16 ar 15 12 17 1 16 12 18 2 17 13 15 ar 18 14 16 ar 19 17 20 ar 20 17 21 ar 21 18 19 1 22 19 24 ar 23 19 25 ar 24 20 22 ar 25 21 23 ar 26 22 26 ar 27 23 26 ar 28 24 27 ar 29 25 28 ar 30 27 29 ar 31 28 29 ar 32 3 30 1 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 8 41 1 44 9 42 1 45 9 43 1 46 9 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 16 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 @MOLECULE FDBD00743 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5145 0.0895 -1.3888 O.3 1 UNK -0.3662 2 O1 -0.3832 -1.9992 0.6578 O.3 1 UNK -0.3662 3 O2 2.8073 -0.4805 0.0688 O.2 1 UNK -0.3460 4 O3 -2.3832 0.7120 -0.7370 O.2 1 UNK -0.3460 5 O4 2.9628 1.4233 1.2065 O.2 1 UNK -0.3696 6 O5 -3.8320 -0.2918 0.6015 O.2 1 UNK -0.3696 7 O6 4.0491 1.2459 -0.7326 O.2 1 UNK -0.0935 8 O7 -3.5856 1.9178 0.7696 O.2 1 UNK -0.0935 9 N 3.3242 0.8450 0.1809 N.4 1 UNK 0.1713 10 N1 -3.3492 0.8011 0.3030 N.4 1 UNK 0.1713 11 C 0.4452 0.1404 0.0465 C.3 1 UNK 0.1301 12 C1 -0.7935 -0.6336 0.4528 C.3 1 UNK 0.1301 13 C2 1.5532 -0.6603 0.6872 C.3 1 UNK 0.1841 14 C3 -1.6853 -0.5274 -0.7584 C.3 1 UNK 0.1841 15 C4 -0.6899 -0.5047 -1.9012 C.3 1 UNK 0.0905 16 C5 1.0455 -2.0775 0.5434 C.3 1 UNK 0.0905 17 H 2.4033 0.9866 1.8182 H 1 UNK 0.3323 18 H1 -3.5512 -1.0659 0.1544 H 1 UNK 0.3323 19 H2 0.4786 1.1692 0.3388 H 1 UNK 0.0662 20 H3 -1.2804 -0.2835 1.3390 H 1 UNK 0.0662 21 H4 1.7432 -0.3657 1.6981 H 1 UNK 0.0812 22 H5 -2.4122 -1.3102 -0.8201 H 1 UNK 0.0812 23 H6 -0.4945 -1.5007 -2.2397 H 1 UNK 0.0599 24 H7 -1.0704 0.0523 -2.7318 H 1 UNK 0.0599 25 H8 1.3208 -2.4761 -0.4107 H 1 UNK 0.0599 26 H9 1.4638 -2.7213 1.2887 H 1 UNK 0.0599 @BOND 1 1 11 1 2 1 15 1 3 2 12 1 4 2 16 1 5 3 9 1 6 3 13 1 7 4 10 1 8 4 14 1 9 5 9 1 10 6 10 1 11 7 9 2 12 8 10 2 13 11 12 1 14 11 13 1 15 12 14 1 16 13 16 1 17 14 15 1 18 5 17 1 19 6 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 24 15 23 1 25 15 24 1 26 16 25 1 27 16 26 1 @MOLECULE FDBD00744 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 P 0.8024 1.6071 0.2558 P.3 1 UNK 0.3713 2 P1 2.6095 -0.9913 -0.1967 P.3 1 UNK 0.3713 3 O 0.7950 -0.6166 1.5433 O.3 1 UNK -0.3669 4 O1 1.1555 2.0721 -1.2514 O.3 1 UNK -0.3217 5 O2 2.0959 2.0871 1.0975 O.3 1 UNK -0.3217 6 O3 2.8716 -0.5480 -1.7288 O.3 1 UNK -0.3217 7 O4 3.6744 -0.1060 0.6360 O.3 1 UNK -0.3217 8 O5 -0.5061 2.1086 0.7908 O.2 1 UNK -0.2551 9 O6 2.6724 -2.4676 0.0619 O.2 1 UNK -0.2551 10 N -3.4719 0.7474 -0.7368 N.ar 1 UNK -0.2630 11 C 0.9781 -0.2086 0.1869 C.3 1 UNK 0.2711 12 C1 -0.0827 -0.8998 -0.7075 C.3 1 UNK 0.0258 13 C2 -1.5297 -0.6183 -0.3882 C.ar 1 UNK -0.0253 14 C3 -2.2145 -1.4200 0.5018 C.ar 1 UNK -0.0556 15 C4 -2.1781 0.4400 -0.9799 C.ar 1 UNK 0.0308 16 C5 -3.5473 -1.1355 0.7776 C.ar 1 UNK -0.0433 17 C6 -4.1246 -0.0504 0.1379 C.ar 1 UNK 0.0276 18 H 1.4586 -0.1843 2.1034 H 1 UNK 0.2117 19 H1 1.0885 3.0376 -1.3160 H 1 UNK 0.2198 20 H2 2.0847 3.0531 1.1847 H 1 UNK 0.2198 21 H3 3.7176 -0.9139 -2.0311 H 1 UNK 0.2198 22 H4 4.5682 -0.4530 0.4893 H 1 UNK 0.2198 23 H5 0.0665 -1.9564 -0.6287 H 1 UNK 0.0354 24 H6 0.0713 -0.4967 -1.6866 H 1 UNK 0.0354 25 H7 -1.7446 -2.2187 0.9559 H 1 UNK 0.0621 26 H8 -1.6506 1.0292 -1.6429 H 1 UNK 0.0832 27 H9 -4.0895 -1.7143 1.4380 H 1 UNK 0.0633 28 H10 -5.1138 0.1618 0.3417 H 1 UNK 0.0829 @BOND 1 1 4 1 2 1 5 1 3 1 8 2 4 1 11 1 5 2 6 1 6 2 7 1 7 2 9 2 8 2 11 1 9 3 11 1 10 10 15 ar 11 10 17 ar 12 11 12 1 13 12 13 1 14 13 14 ar 15 13 15 ar 16 14 16 ar 17 16 17 ar 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 12 23 1 24 12 24 1 25 14 25 1 26 15 26 1 27 16 27 1 28 17 28 1 @MOLECULE FDBD00745 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7003 -2.0838 -0.0428 O.2 1 UNK -0.2127 2 N 1.1949 -0.7116 0.0018 N.am 1 UNK -0.1076 3 N1 0.9274 1.6534 -0.0138 N.2 1 UNK -0.1933 4 N2 -3.1642 -1.0215 0.0099 N.ar 1 UNK -0.5630 5 N3 -3.2538 1.2411 0.0039 N.ar 1 UNK -0.1546 6 N4 -4.4089 -0.5243 0.0150 N.ar 1 UNK -0.3597 7 N5 -4.5099 0.8122 0.0120 N.ar 1 UNK -0.0878 8 C 1.6913 0.6023 -0.0030 C.2 1 UNK 0.3160 9 C1 3.1890 0.7718 0.0034 C.3 1 UNK 0.0424 10 C2 -0.1845 -0.9664 -0.0131 C.2 1 UNK 0.4305 11 C3 -1.0482 0.2584 -0.0054 C.2 1 UNK 0.1148 12 C4 2.0667 -1.7946 0.0112 C.3 1 UNK 0.1826 13 C5 3.9620 -0.3235 0.0137 C.3 1 UNK -0.0453 14 C6 -0.4212 1.4444 -0.0122 C.2 1 UNK 0.0514 15 C7 3.3937 -1.6406 0.0178 C.3 1 UNK 0.0031 16 C8 3.7465 2.1609 -0.0013 C.3 1 UNK -0.0318 17 C9 -2.4804 0.1217 0.0029 C.ar 1 UNK 0.0135 18 H -5.2026 -1.1068 0.0206 H 1 UNK 0.1651 19 H1 1.6755 -2.7496 0.0131 H 1 UNK 0.1383 20 H2 4.9885 -0.2167 0.0188 H 1 UNK 0.0625 21 H3 -1.0201 2.2848 -0.0167 H 1 UNK 0.0841 22 H4 4.0096 -2.4687 0.0258 H 1 UNK 0.0677 23 H5 2.9431 2.8676 -0.0096 H 1 UNK 0.0280 24 H6 4.3522 2.2992 -0.8725 H 1 UNK 0.0280 25 H7 4.3427 2.3089 0.8748 H 1 UNK 0.0280 @BOND 1 1 10 2 2 2 8 1 3 2 10 am 4 2 12 1 5 3 8 2 6 3 14 1 7 4 6 ar 8 4 17 ar 9 5 7 ar 10 5 17 ar 11 6 7 ar 12 8 9 1 13 9 13 1 14 9 16 1 15 10 11 1 16 11 14 2 17 11 17 1 18 12 15 1 19 13 15 1 20 6 18 1 21 12 19 1 22 13 20 1 23 14 21 1 24 15 22 1 25 16 23 1 26 16 24 1 27 16 25 1 @MOLECULE FDBD00746 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.9153 -2.0685 0.4127 S.O2 1 UNK 0.0595 2 O -0.0266 -1.5191 0.9881 O.3 1 UNK -0.4522 3 O1 -2.1819 -2.9156 1.3410 O.2 1 UNK -0.1531 4 O2 -4.3337 -1.8196 0.6223 O.2 1 UNK -0.1531 5 O3 -2.1685 4.1406 -0.6000 O.co2 1 UNK -0.5446 6 O4 -4.1378 3.0338 -0.8521 O.co2 1 UNK -0.5446 7 N 1.2740 0.9498 0.8192 N.pl3 1 UNK -0.3409 8 N1 -2.6885 -2.6594 -1.1736 N.3 1 UNK -0.2034 9 C 2.0925 2.0506 0.3714 C.3 1 UNK 0.0092 10 C1 3.5745 1.7008 0.4758 C.3 1 UNK -0.0377 11 C2 -0.0750 0.8244 0.5262 C.ar 1 UNK 0.0726 12 C3 -0.7356 -0.4167 0.6090 C.ar 1 UNK 0.1754 13 C4 -2.0938 -0.5271 0.3111 C.ar 1 UNK 0.1495 14 C5 4.4849 2.8572 0.0548 C.3 1 UNK -0.0545 15 C6 -0.8238 1.9505 0.1342 C.ar 1 UNK -0.0283 16 C7 -2.1819 1.8402 -0.1638 C.ar 1 UNK 0.0011 17 C8 -2.8169 0.6014 -0.0754 C.ar 1 UNK -0.0228 18 C9 5.9529 2.5011 0.2322 C.3 1 UNK -0.0652 19 C10 1.0509 -1.8884 0.2033 C.ar 1 UNK 0.1286 20 C11 -2.9360 3.0168 -0.5664 C.2 1 UNK 0.0718 21 C12 0.9104 -1.9020 -1.1735 C.ar 1 UNK -0.0193 22 C13 2.2431 -2.2364 0.8136 C.ar 1 UNK -0.0193 23 C14 1.9966 -2.2754 -1.9651 C.ar 1 UNK -0.0583 24 C15 3.3294 -2.6098 0.0222 C.ar 1 UNK -0.0583 25 C16 3.2061 -2.6293 -1.3672 C.ar 1 UNK -0.0615 26 H 1.6979 0.2478 1.3639 H 1 UNK 0.1462 27 H1 -3.1276 -3.5759 -1.2611 H 1 UNK 0.1442 28 H2 -1.6902 -2.7409 -1.3666 H 1 UNK 0.1442 29 H3 1.8906 2.9079 0.9791 H 1 UNK 0.0461 30 H4 1.8599 2.2570 -0.6524 H 1 UNK 0.0461 31 H5 3.7734 0.8608 -0.1564 H 1 UNK 0.0280 32 H6 3.7836 1.4816 1.5020 H 1 UNK 0.0280 33 H7 4.2596 3.7139 0.6550 H 1 UNK 0.0263 34 H8 4.3111 3.0626 -0.9808 H 1 UNK 0.0263 35 H9 -0.3612 2.8705 0.0664 H 1 UNK 0.0644 36 H10 -3.8217 0.5198 -0.2960 H 1 UNK 0.0645 37 H11 6.1471 2.2919 1.2634 H 1 UNK 0.0230 38 H12 6.5602 3.3228 -0.0855 H 1 UNK 0.0230 39 H13 6.1842 1.6381 -0.3565 H 1 UNK 0.0230 40 H14 0.0127 -1.6390 -1.6093 H 1 UNK 0.0654 41 H15 2.3275 -2.2199 1.8420 H 1 UNK 0.0654 42 H16 1.9053 -2.2898 -2.9930 H 1 UNK 0.0619 43 H17 4.2243 -2.8716 0.4645 H 1 UNK 0.0619 44 H18 4.0098 -2.9056 -1.9527 H 1 UNK 0.0618 @BOND 1 1 3 2 2 1 4 2 3 1 8 1 4 1 13 1 5 2 12 1 6 2 19 1 7 5 20 ar 8 6 20 ar 9 7 9 1 10 7 11 1 11 9 10 1 12 10 14 1 13 11 12 ar 14 11 15 ar 15 12 13 ar 16 13 17 ar 17 14 18 1 18 15 16 ar 19 16 17 ar 20 16 20 1 21 19 21 ar 22 19 22 ar 23 21 23 ar 24 22 24 ar 25 23 25 ar 26 24 25 ar 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 25 44 1 @MOLECULE FDBD00747 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.9109 0.6408 0.1519 Cl 1 UNK -0.1199 2 Cl1 -3.9089 0.6512 0.1363 Cl 1 UNK -0.1199 3 N 0.0006 -0.2360 -0.2536 N.4 1 UNK 0.2347 4 C 1.2021 0.4978 0.1422 C.3 1 UNK -0.0184 5 C1 -1.2005 0.5033 0.1334 C.3 1 UNK -0.0184 6 C2 -0.0047 -1.5697 0.3463 C.3 1 UNK -0.0430 7 C3 2.4430 -0.2359 -0.3426 C.3 1 UNK 0.0626 8 C4 -2.4426 -0.2516 -0.3139 C.3 1 UNK 0.0626 9 H 0.0041 -0.3383 -1.2685 H 1 UNK 0.2031 10 H1 1.2325 0.5790 1.2087 H 1 UNK 0.0826 11 H2 1.1777 1.4739 -0.2955 H 1 UNK 0.0826 12 H3 -1.1868 1.4683 -0.3286 H 1 UNK 0.0826 13 H4 -1.2191 0.6107 1.1978 H 1 UNK 0.0826 14 H5 -0.0085 -1.4811 1.4126 H 1 UNK 0.0778 15 H6 0.8689 -2.1039 0.0359 H 1 UNK 0.0778 16 H7 -0.8784 -2.0999 0.0293 H 1 UNK 0.0778 17 H8 2.4596 -1.2188 0.0799 H 1 UNK 0.0482 18 H9 2.4167 -0.2966 -1.4106 H 1 UNK 0.0482 19 H10 -2.4168 -0.3759 -1.3763 H 1 UNK 0.0482 20 H11 -2.4610 -1.2076 0.1664 H 1 UNK 0.0482 @BOND 1 1 7 1 2 2 8 1 3 3 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBD00748 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.9978 0.4808 0.3579 O.2 1 UNK -0.2684 2 N 6.3614 3.9875 0.8105 N.4 1 UNK 0.2375 3 N1 5.2116 0.0535 0.3844 N.am 1 UNK -0.3067 4 N2 4.5306 -2.7398 -0.0866 N.4 1 UNK -0.1573 5 N3 3.8993 -3.8988 -0.2980 N.4 1 UNK -0.1100 6 C 5.8145 3.7168 -0.5320 C.3 1 UNK -0.0192 7 C1 7.4473 3.0512 1.1554 C.3 1 UNK -0.0192 8 C2 5.3030 2.2652 -0.6761 C.3 1 UNK 0.0090 9 C3 6.9974 1.5743 1.0768 C.3 1 UNK 0.0090 10 C4 5.5317 1.4504 0.6140 C.3 1 UNK 0.0336 11 C5 6.9234 3.9720 -1.5735 C.3 1 UNK -0.0094 12 C6 8.6200 3.2799 0.1797 C.3 1 UNK -0.0094 13 C7 8.1479 3.0806 -1.2762 C.3 1 UNK -0.0429 14 C8 5.3178 4.0540 1.8459 C.3 1 UNK -0.0426 15 C9 3.9202 -0.3141 0.2711 C.2 1 UNK 0.2666 16 C10 3.5988 -1.7692 0.0265 C.3 1 UNK 0.1712 17 C11 2.3403 -2.3428 -0.1195 C.3 1 UNK 0.0819 18 C12 2.5686 -3.6945 -0.3239 C.3 1 UNK 0.2409 19 C13 1.0564 -1.7981 -0.0894 C.3 1 UNK -0.0459 20 C14 1.5129 -4.5876 -0.5118 C.3 1 UNK 0.0126 21 C15 4.5478 -5.1649 -0.4703 C.3 1 UNK 0.1645 22 C16 -0.0065 -2.6889 -0.2773 C.3 1 UNK -0.0607 23 C17 0.2179 -4.0569 -0.4845 C.3 1 UNK -0.0554 24 H 6.7755 4.9191 0.7778 H 1 UNK 0.2036 25 H1 5.9289 -0.6170 0.3124 H 1 UNK 0.1493 26 H2 5.5052 -2.6155 -0.0242 H 1 UNK 0.2368 27 H3 4.9789 4.3666 -0.6883 H 1 UNK 0.0852 28 H4 7.7418 3.2410 2.1664 H 1 UNK 0.0852 29 H5 5.8239 1.7921 -1.4822 H 1 UNK 0.0338 30 H6 4.2509 2.2991 -0.8678 H 1 UNK 0.0338 31 H7 7.0943 1.1299 2.0453 H 1 UNK 0.0338 32 H8 7.6170 1.0736 0.3625 H 1 UNK 0.0338 33 H9 4.8916 1.8399 1.3778 H 1 UNK 0.0502 34 H10 7.2165 5.0003 -1.5332 H 1 UNK 0.0320 35 H11 6.5485 3.7373 -2.5478 H 1 UNK 0.0320 36 H12 9.4016 2.5821 0.3966 H 1 UNK 0.0320 37 H13 8.9812 4.2803 0.2960 H 1 UNK 0.0320 38 H14 8.9432 3.3407 -1.9431 H 1 UNK 0.0269 39 H15 7.8719 2.0560 -1.4136 H 1 UNK 0.0269 40 H16 4.8396 3.1007 1.9320 H 1 UNK 0.0778 41 H17 4.5933 4.7933 1.5751 H 1 UNK 0.0778 42 H18 5.7618 4.3163 2.7834 H 1 UNK 0.0778 43 H19 0.8985 -0.7898 0.0636 H 1 UNK 0.0626 44 H20 1.6795 -5.5946 -0.6641 H 1 UNK 0.0684 45 H21 5.6077 -5.0348 -0.4032 H 1 UNK 0.1016 46 H22 4.2977 -5.5660 -1.4302 H 1 UNK 0.1016 47 H23 4.2222 -5.8393 0.2939 H 1 UNK 0.1016 48 H24 -0.9746 -2.3316 -0.2630 H 1 UNK 0.0618 49 H25 -0.5888 -4.6862 -0.6198 H 1 UNK 0.0620 @BOND 1 15 1 2 2 6 2 1 3 7 2 1 4 2 14 1 5 3 10 1 6 15 3 am 7 4 5 1 8 16 4 1 9 5 18 1 10 5 21 1 11 8 6 1 12 6 11 1 13 9 7 1 14 7 12 1 15 10 8 1 16 10 9 1 17 11 13 1 18 12 13 1 19 15 16 1 20 16 17 1 21 17 18 1 22 17 19 1 23 18 20 1 24 19 22 1 25 20 23 1 26 22 23 1 27 2 24 1 28 3 25 1 29 4 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 14 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 23 49 1 @MOLECULE FDBD00749 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9354 2.9061 -0.4362 O.3 1 UNK -0.5068 2 O1 3.9354 2.9061 0.4362 O.3 1 UNK -0.5068 3 C -0.6861 -1.6074 0.2608 C.2 1 UNK -0.0147 4 C1 0.6862 -1.6075 -0.2608 C.2 1 UNK -0.0147 5 C2 -1.5460 -0.4143 0.0769 C.ar 1 UNK -0.0174 6 C3 1.5461 -0.4143 -0.0768 C.ar 1 UNK -0.0174 7 C4 -1.2475 -2.6648 0.8860 C.2 1 UNK -0.0788 8 C5 1.2472 -2.6650 -0.8857 C.2 1 UNK -0.0788 9 C6 -1.5626 0.5569 1.0588 C.ar 1 UNK -0.0506 10 C7 1.5626 0.5568 -1.0588 C.ar 1 UNK -0.0506 11 C8 -2.3054 -0.3070 -1.0717 C.ar 1 UNK -0.0506 12 C9 2.3055 -0.3069 1.0717 C.ar 1 UNK -0.0506 13 C10 -2.3711 1.6801 0.8854 C.ar 1 UNK -0.0196 14 C11 2.3713 1.6801 -0.8854 C.ar 1 UNK -0.0196 15 C12 -3.1138 0.8163 -1.2452 C.ar 1 UNK -0.0196 16 C13 3.1138 0.8165 1.2452 C.ar 1 UNK -0.0196 17 C14 -3.1469 1.8099 -0.2667 C.ar 1 UNK 0.1169 18 C15 3.1469 1.8099 0.2665 C.ar 1 UNK 0.1169 19 C16 -2.6426 -2.7754 1.4180 C.3 1 UNK -0.0459 20 C17 2.6424 -2.7760 -1.4179 C.3 1 UNK -0.0459 21 H -3.9575 3.5735 0.2212 H 1 UNK 0.2921 22 H1 3.9577 3.5735 -0.2211 H 1 UNK 0.2921 23 H2 -0.6446 -3.4929 1.0116 H 1 UNK 0.0575 24 H3 0.6442 -3.4930 -1.0111 H 1 UNK 0.0575 25 H4 -0.9855 0.4531 1.9080 H 1 UNK 0.0625 26 H5 0.9854 0.4529 -1.9080 H 1 UNK 0.0625 27 H6 -2.2752 -1.0467 -1.7907 H 1 UNK 0.0625 28 H7 2.2754 -1.0466 1.7907 H 1 UNK 0.0625 29 H8 -2.3954 2.4151 1.6094 H 1 UNK 0.0654 30 H9 2.3957 2.4151 -1.6094 H 1 UNK 0.0654 31 H10 -3.6875 0.9124 -2.0976 H 1 UNK 0.0654 32 H11 3.6874 0.9128 2.0977 H 1 UNK 0.0654 33 H12 -3.1689 -1.8627 1.2313 H 1 UNK 0.0272 34 H13 -2.6090 -2.9587 2.4717 H 1 UNK 0.0272 35 H14 -3.1469 -3.5839 0.9312 H 1 UNK 0.0272 36 H15 3.1689 -1.8633 -1.2315 H 1 UNK 0.0272 37 H16 2.6087 -2.9595 -2.4715 H 1 UNK 0.0272 38 H17 3.1466 -3.5845 -0.9310 H 1 UNK 0.0272 @BOND 1 1 17 1 2 2 18 1 3 3 4 1 4 3 5 1 5 3 7 2 6 4 6 1 7 4 8 2 8 5 9 ar 9 5 11 ar 10 6 10 ar 11 6 12 ar 12 7 19 1 13 8 20 1 14 9 13 ar 15 10 14 ar 16 11 15 ar 17 12 16 ar 18 13 17 ar 19 14 18 ar 20 15 17 ar 21 16 18 ar 22 1 21 1 23 2 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 20 38 1 @MOLECULE FDBD00750 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0984 2.1440 -0.1214 S.O2 1 UNK 0.0735 2 O -0.4882 3.2723 0.5921 O.2 1 UNK -0.1499 3 O1 0.5709 2.3448 -1.4858 O.2 1 UNK -0.1499 4 N 1.3760 1.5071 0.8433 N.pl3 1 UNK -0.1995 5 N1 2.5643 0.1383 -0.6665 N.ar 1 UNK -0.2390 6 N2 -3.8853 -2.2705 -0.1165 N.pl3 1 UNK -0.3580 7 C -1.0712 0.8476 -0.1200 C.ar 1 UNK 0.1087 8 C1 -2.0529 0.7952 0.8696 C.ar 1 UNK -0.0333 9 C2 -1.0239 -0.1357 -1.1083 C.ar 1 UNK -0.0333 10 C3 1.8995 0.2115 0.5032 C.ar 1 UNK 0.1377 11 C4 -2.9400 -1.2237 -0.1170 C.ar 1 UNK 0.0247 12 C5 -2.9872 -0.2405 0.8710 C.ar 1 UNK -0.0392 13 C6 -1.9583 -1.1713 -1.1067 C.ar 1 UNK -0.0392 14 C7 1.6996 -0.8496 1.3637 C.ar 1 UNK -0.0204 15 C8 2.2231 -2.0837 0.9948 C.ar 1 UNK -0.0570 16 C9 2.9168 -2.2083 -0.2038 C.ar 1 UNK -0.0435 17 C10 3.0585 -1.0773 -0.9916 C.ar 1 UNK 0.0297 18 H 1.7372 2.0153 1.6052 H 1 UNK 0.1752 19 H1 -4.5782 -2.3077 0.5819 H 1 UNK 0.1423 20 H2 -3.8522 -2.9640 -0.8145 H 1 UNK 0.1423 21 H3 -2.0879 1.5227 1.6007 H 1 UNK 0.0638 22 H4 -0.2977 -0.0970 -1.8405 H 1 UNK 0.0638 23 H5 -3.7134 -0.2792 1.6032 H 1 UNK 0.0636 24 H6 -1.9234 -1.8988 -1.8378 H 1 UNK 0.0636 25 H7 1.1808 -0.7311 2.2479 H 1 UNK 0.0652 26 H8 2.0973 -2.9040 1.6082 H 1 UNK 0.0619 27 H9 3.3136 -3.1146 -0.4974 H 1 UNK 0.0633 28 H10 3.5731 -1.1685 -1.8815 H 1 UNK 0.0830 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 7 1 5 4 10 1 6 5 10 ar 7 5 17 ar 8 6 11 1 9 7 8 ar 10 7 9 ar 11 8 12 ar 12 9 13 ar 13 10 14 ar 14 11 12 ar 15 11 13 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 4 18 1 20 6 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 17 28 1 @MOLECULE FDBD00751 51 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3674 0.9308 -0.1987 O.3 1 UNK -0.4558 2 O1 3.2497 -0.4193 0.9026 O.3 1 UNK -0.4901 3 O2 -1.3658 3.2175 0.0652 O.2 1 UNK -0.2450 4 N -4.7331 -0.5658 -0.3900 N.4 1 UNK 0.2372 5 N1 4.8795 1.6679 -0.0606 N.pl3 1 UNK -0.3551 6 C -3.2790 -0.5084 -0.3853 C.3 1 UNK 0.0032 7 C1 -5.2012 -1.8001 -1.0252 C.3 1 UNK -0.0347 8 C2 -5.2599 -0.4682 0.9736 C.3 1 UNK -0.0347 9 C3 -2.7989 0.9241 -0.2149 C.3 1 UNK 0.1323 10 C4 -4.7438 -3.0241 -0.2499 C.3 1 UNK -0.0245 11 C5 -6.7792 -0.4577 0.9757 C.3 1 UNK -0.0245 12 C6 4.0619 -2.6043 0.3559 C.3 1 UNK -0.0189 13 C7 2.9009 -1.6268 0.2399 C.3 1 UNK 0.0897 14 C8 3.7608 -3.9232 -0.3505 C.3 1 UNK -0.0528 15 C9 2.6809 0.7338 0.4270 C.ar 1 UNK 0.1418 16 C10 0.6925 2.0197 -0.0523 C.ar 1 UNK 0.0626 17 C11 -0.7564 2.1461 -0.0520 C.2 1 UNK 0.3395 18 C12 1.2913 0.8550 0.4277 C.ar 1 UNK -0.0041 19 C13 3.4718 1.7775 -0.0533 C.ar 1 UNK 0.0669 20 C14 4.9391 -4.8804 -0.2692 C.3 1 UNK -0.0652 21 C15 1.4834 3.0635 -0.5328 C.ar 1 UNK -0.0458 22 C16 2.8730 2.9424 -0.5331 C.ar 1 UNK -0.0367 23 H -5.0782 0.2281 -0.9294 H 1 UNK 0.2034 24 H1 5.3113 0.8497 0.2760 H 1 UNK 0.1424 25 H2 5.4292 2.4097 -0.4023 H 1 UNK 0.1424 26 H3 -2.9091 -0.8951 -1.3119 H 1 UNK 0.0848 27 H4 -2.9140 -1.0934 0.4329 H 1 UNK 0.0848 28 H5 -4.8103 -1.8508 -2.0200 H 1 UNK 0.0812 29 H6 -6.2710 -1.7888 -1.0406 H 1 UNK 0.0812 30 H7 -4.9039 0.4360 1.4215 H 1 UNK 0.0812 31 H8 -4.9260 -1.3204 1.5278 H 1 UNK 0.0812 32 H9 -3.1523 1.5213 -1.0293 H 1 UNK 0.0752 33 H10 -3.1753 1.3276 0.7019 H 1 UNK 0.0752 34 H11 -3.6744 -3.0512 -0.2245 H 1 UNK 0.0281 35 H12 -5.1117 -3.9075 -0.7286 H 1 UNK 0.0281 36 H13 -5.1232 -2.9756 0.7494 H 1 UNK 0.0281 37 H14 -7.1308 0.3895 0.4248 H 1 UNK 0.0281 38 H15 -7.1341 -0.4001 1.9835 H 1 UNK 0.0281 39 H16 -7.1427 -1.3551 0.5203 H 1 UNK 0.0281 40 H17 4.2486 -2.8000 1.3912 H 1 UNK 0.0298 41 H18 4.9177 -2.1632 -0.1109 H 1 UNK 0.0298 42 H19 2.7019 -1.4259 -0.7921 H 1 UNK 0.0696 43 H20 2.0256 -2.0477 0.6889 H 1 UNK 0.0696 44 H21 3.5442 -3.7250 -1.3794 H 1 UNK 0.0264 45 H22 2.9232 -4.3799 0.1339 H 1 UNK 0.0264 46 H23 0.7062 0.0829 0.7834 H 1 UNK 0.0663 47 H24 5.7889 -4.4416 -0.7490 H 1 UNK 0.0230 48 H25 4.6876 -5.7981 -0.7586 H 1 UNK 0.0230 49 H26 5.1701 -5.0753 0.7572 H 1 UNK 0.0230 50 H27 1.0404 3.9253 -0.8880 H 1 UNK 0.0626 51 H28 3.4581 3.7147 -0.8883 H 1 UNK 0.0637 @BOND 1 1 9 1 2 1 17 1 3 2 13 1 4 2 15 1 5 3 17 2 6 4 6 1 7 4 7 1 8 4 8 1 9 5 19 1 10 6 9 1 11 7 10 1 12 8 11 1 13 12 13 1 14 12 14 1 15 14 20 1 16 15 18 ar 17 15 19 ar 18 16 17 1 19 16 18 ar 20 16 21 ar 21 19 22 ar 22 21 22 ar 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 10 35 1 36 10 36 1 37 11 37 1 38 11 38 1 39 11 39 1 40 12 40 1 41 12 41 1 42 13 42 1 43 13 43 1 44 14 44 1 45 14 45 1 46 18 46 1 47 20 47 1 48 20 48 1 49 20 49 1 50 21 50 1 51 22 51 1 @MOLECULE FDBD00752 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6667 0.8997 0.6478 O.3 1 UNK -0.4581 2 O1 -5.4691 -0.1009 1.5546 O.2 1 UNK -0.2508 3 O2 5.5197 -0.3535 1.5395 O.2 1 UNK -0.2879 4 C -0.3714 -0.6237 -0.5424 C.3 1 UNK -0.0304 5 C1 0.5412 0.5399 -0.0327 C.3 1 UNK -0.0251 6 C2 -1.7834 -0.5319 0.0990 C.3 1 UNK 0.0024 7 C3 -2.4643 0.8223 -0.1636 C.3 1 UNK 0.1138 8 C4 2.0092 0.4615 -0.6008 C.3 1 UNK 0.0108 9 C5 -0.1503 1.9009 -0.2727 C.3 1 UNK -0.0453 10 C6 -1.5482 1.9498 0.3384 C.3 1 UNK -0.0125 11 C7 0.2856 -1.9900 -0.2666 C.3 1 UNK -0.0458 12 C8 -2.7217 -1.6690 -0.3100 C.3 1 UNK -0.0363 13 C9 2.5423 -0.9473 -0.3322 C.2 1 UNK -0.0560 14 C10 1.6949 -2.0832 -0.8400 C.3 1 UNK -0.0302 15 C11 -2.8612 1.0821 -1.6270 C.3 1 UNK -0.0246 16 C12 2.0697 0.7443 -2.1191 C.3 1 UNK -0.0521 17 C13 2.8890 1.5156 0.0588 C.2 1 UNK -0.0702 18 C14 -4.1869 -1.4030 0.0152 C.3 1 UNK 0.0453 19 C15 -4.4855 -0.1644 0.8209 C.2 1 UNK 0.3076 20 C16 3.6659 -1.2030 0.3566 C.2 1 UNK -0.0149 21 C17 4.0074 1.2684 0.7478 C.2 1 UNK -0.0180 22 C18 4.4838 -0.1145 0.9285 C.2 1 UNK 0.1787 23 H -0.4879 -0.5271 -1.6016 H 1 UNK 0.0308 24 H1 0.6661 0.4306 1.0243 H 1 UNK 0.0315 25 H2 -1.6019 -0.6281 1.1491 H 1 UNK 0.0342 26 H3 -0.2285 2.0672 -1.3268 H 1 UNK 0.0270 27 H4 0.4415 2.6587 0.1968 H 1 UNK 0.0270 28 H5 -1.4584 1.8680 1.4015 H 1 UNK 0.0304 29 H6 -1.9930 2.8776 0.0447 H 1 UNK 0.0304 30 H7 -0.3165 -2.7563 -0.7084 H 1 UNK 0.0271 31 H8 0.3564 -2.1099 0.7943 H 1 UNK 0.0271 32 H9 -2.4182 -2.5579 0.2024 H 1 UNK 0.0274 33 H10 -2.6504 -1.7654 -1.3733 H 1 UNK 0.0274 34 H11 1.6452 -2.0364 -1.9078 H 1 UNK 0.0310 35 H12 2.1346 -3.0093 -0.5335 H 1 UNK 0.0310 36 H13 -3.4984 0.2936 -1.9691 H 1 UNK 0.0268 37 H14 -1.9810 1.1182 -2.2343 H 1 UNK 0.0268 38 H15 -3.3803 2.0153 -1.6955 H 1 UNK 0.0268 39 H16 1.4661 0.0302 -2.6392 H 1 UNK 0.0241 40 H17 3.0824 0.6681 -2.4560 H 1 UNK 0.0241 41 H18 1.7025 1.7304 -2.3131 H 1 UNK 0.0241 42 H19 2.5977 2.5013 -0.0339 H 1 UNK 0.0582 43 H20 -4.5554 -2.2441 0.5644 H 1 UNK 0.0378 44 H21 -4.6617 -1.2455 -0.9307 H 1 UNK 0.0378 45 H22 3.9647 -2.1818 0.4894 H 1 UNK 0.0655 46 H23 4.5412 2.0516 1.1562 H 1 UNK 0.0653 @BOND 1 1 7 1 2 1 19 1 3 2 19 2 4 3 22 2 5 4 5 1 6 4 6 1 7 4 11 1 8 5 8 1 9 5 9 1 10 6 7 1 11 6 12 1 12 7 10 1 13 7 15 1 14 8 13 1 15 8 16 1 16 8 17 1 17 9 10 1 18 11 14 1 19 12 18 1 20 13 14 1 21 13 20 2 22 17 21 2 23 18 19 1 24 20 22 1 25 21 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 21 46 1 @MOLECULE FDBD00753 90 90 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.1239 -3.9308 -1.1628 C.2 1 UNK 0.0894 2 O 6.1222 -3.3082 -0.7127 O.co2 1 UNK -0.5442 3 C1 3.7859 -3.6517 -0.5389 C.3 1 UNK 0.0160 4 C2 3.1789 -4.9577 0.0099 C.3 1 UNK -0.0041 5 N 2.8874 -3.0629 -1.5433 N.4 1 UNK 0.2249 6 O1 5.1844 -4.7725 -2.0992 O.co2 1 UNK -0.5442 7 C3 4.0044 -5.4434 1.2160 C.3 1 UNK -0.0419 8 C4 3.8061 -6.9581 1.4090 C.3 1 UNK 0.0061 9 C5 4.3636 -7.7160 0.1898 C.3 1 UNK 0.1397 10 N1 4.5967 -9.0978 0.5626 N.am 1 UNK -0.1839 11 C6 5.0759 -9.9541 -0.3599 C.2 1 UNK 0.4031 12 O2 5.3256 -9.6421 -1.5135 O.2 1 UNK -0.2174 13 C7 5.2967 -11.3627 0.1196 C.3 1 UNK 0.2009 14 N2 5.9931 -11.4591 1.3951 N.am 1 UNK -0.2946 15 C8 5.7002 -12.4137 -0.9381 C.3 1 UNK 0.0583 16 C9 7.1773 -10.8469 1.6130 C.2 1 UNK 0.2182 17 O3 7.7443 -10.9389 2.6890 O.2 1 UNK -0.2754 18 C10 7.8425 -10.0361 0.5343 C.3 1 UNK 0.0491 19 C11 7.5619 -8.5416 0.6666 C.ar 1 UNK -0.0386 20 C12 7.0880 -6.5888 2.0180 C.ar 1 UNK -0.0615 21 C13 7.3399 -7.9594 1.9180 C.ar 1 UNK -0.0581 22 C14 7.5267 -7.7498 -0.4843 C.ar 1 UNK -0.0581 23 C15 7.2747 -6.3791 -0.3855 C.ar 1 UNK -0.0615 24 C16 7.0624 -5.7976 0.8668 C.ar 1 UNK -0.0617 25 S 7.3372 -12.0635 -1.6501 S.3 1 UNK -0.0937 26 N3 5.7337 -13.7436 -0.3052 N.4 1 UNK 0.2458 27 C17 6.8644 -14.5143 -0.8462 C.3 1 UNK 0.0334 28 C18 8.0724 -13.5662 -0.9605 C.3 1 UNK 0.0641 29 C19 7.1628 -15.7217 -0.0030 C.2 1 UNK 0.0908 30 O4 7.5611 -16.7626 -0.5897 O.co2 1 UNK -0.5441 31 O5 6.9859 -15.6414 1.2423 O.co2 1 UNK -0.5441 32 C20 9.1420 -14.1217 -1.9187 C.3 1 UNK -0.0449 33 C21 8.6794 -13.2398 0.4178 C.3 1 UNK -0.0449 34 C22 22.0564 -6.1262 0.2701 C.2 1 UNK 0.0894 35 O6 22.4508 -5.8761 -0.9008 O.co2 1 UNK -0.5442 36 C23 20.5788 -6.1376 0.5372 C.3 1 UNK 0.0160 37 C24 19.9376 -7.3444 -0.1751 C.3 1 UNK -0.0041 38 N4 19.9775 -4.8829 0.0589 N.4 1 UNK 0.2249 39 O7 22.8298 -6.3615 1.2364 O.co2 1 UNK -0.5442 40 C25 18.5382 -7.6109 0.4093 C.3 1 UNK -0.0428 41 C26 17.8982 -8.8051 -0.3218 C.3 1 UNK -0.0124 42 C27 16.4973 -9.0696 0.2596 C.3 1 UNK -0.0354 43 N5 15.8865 -10.2120 -0.4349 N.4 1 UNK 0.2185 44 H 3.9104 -2.9622 0.2698 H 1 UNK 0.0914 45 H1 3.1920 -5.7056 -0.7552 H 1 UNK 0.0324 46 H2 2.1700 -4.7789 0.3183 H 1 UNK 0.0324 47 H3 2.7660 -3.7173 -2.3162 H 1 UNK 0.2001 48 H4 3.2916 -2.1943 -1.8935 H 1 UNK 0.2001 49 H5 1.9814 -2.8686 -1.1168 H 1 UNK 0.2001 50 H6 3.6829 -4.9281 2.0969 H 1 UNK 0.0269 51 H7 5.0403 -5.2429 1.0383 H 1 UNK 0.0269 52 H8 2.7623 -7.1695 1.5120 H 1 UNK 0.0326 53 H9 4.3261 -7.2734 2.2894 H 1 UNK 0.0326 54 H10 5.2839 -7.2678 -0.1218 H 1 UNK 0.1019 55 H11 3.6621 -7.6714 -0.6169 H 1 UNK 0.1019 56 H12 4.4071 -9.4060 1.4782 H 1 UNK 0.4397 57 H13 4.2985 -11.6825 0.3347 H 1 UNK 0.0714 58 H14 5.5882 -11.9868 2.1210 H 1 UNK 0.1498 59 H15 4.9783 -12.3811 -1.7272 H 1 UNK 0.1000 60 H16 7.4824 -10.3696 -0.4165 H 1 UNK 0.0407 61 H17 8.8991 -10.1772 0.6275 H 1 UNK 0.0407 62 H18 6.9209 -6.1609 2.9421 H 1 UNK 0.0618 63 H19 7.3621 -8.5427 2.7690 H 1 UNK 0.0620 64 H20 7.6872 -8.1784 -1.4093 H 1 UNK 0.0620 65 H21 7.2454 -5.7967 -1.2370 H 1 UNK 0.0618 66 H22 6.8866 -4.7834 0.9416 H 1 UNK 0.0618 67 H23 4.8619 -14.2356 -0.5009 H 1 UNK 0.2033 68 H24 5.8448 -13.6382 0.7032 H 1 UNK 0.2033 69 H25 6.6209 -14.8955 -1.8159 H 1 UNK 0.0929 70 H26 8.6940 -14.3392 -2.8658 H 1 UNK 0.0245 71 H27 9.5589 -15.0172 -1.5073 H 1 UNK 0.0245 72 H28 9.9163 -13.3948 -2.0489 H 1 UNK 0.0245 73 H29 7.9159 -12.8565 1.0621 H 1 UNK 0.0245 74 H30 9.4506 -12.5069 0.3034 H 1 UNK 0.0245 75 H31 9.0932 -14.1293 0.8450 H 1 UNK 0.0245 76 H32 20.4052 -6.2219 1.5896 H 1 UNK 0.0914 77 H33 20.5524 -8.2086 -0.0332 H 1 UNK 0.0324 78 H34 19.8498 -7.1324 -1.2202 H 1 UNK 0.0324 79 H35 20.1363 -4.7906 -0.9444 H 1 UNK 0.2001 80 H36 20.4046 -4.0943 0.5448 H 1 UNK 0.2001 81 H37 18.9746 -4.8940 0.2448 H 1 UNK 0.2001 82 H38 17.9259 -6.7430 0.2796 H 1 UNK 0.0269 83 H39 18.6228 -7.8338 1.4524 H 1 UNK 0.0269 84 H40 18.5092 -9.6735 -0.1899 H 1 UNK 0.0317 85 H41 17.8160 -8.5830 -1.3653 H 1 UNK 0.0317 86 H42 15.8857 -8.2020 0.1252 H 1 UNK 0.0813 87 H43 16.5800 -9.2894 1.3035 H 1 UNK 0.0813 88 H44 15.8077 -10.0024 -1.4300 H 1 UNK 0.1994 89 H45 14.9584 -10.3873 -0.0499 H 1 UNK 0.1994 90 H46 16.4695 -11.0391 -0.3068 H 1 UNK 0.1994 @BOND 1 1 2 ar 2 3 1 1 3 4 3 1 4 3 5 1 5 7 4 1 6 1 6 ar 7 8 7 1 8 9 8 1 9 10 9 1 10 11 10 am 11 11 12 2 12 13 11 1 13 14 13 1 14 13 15 1 15 16 14 am 16 15 26 1 17 16 17 2 18 18 16 1 19 19 18 1 20 19 22 ar 21 21 20 ar 22 20 24 ar 23 21 19 ar 24 22 23 ar 25 23 24 ar 26 15 25 1 27 25 28 1 28 26 27 1 29 27 28 1 30 27 29 1 31 28 32 1 32 28 33 1 33 29 30 ar 34 29 31 ar 35 34 35 ar 36 34 36 1 37 36 37 1 38 36 38 1 39 37 40 1 40 34 39 ar 41 40 41 1 42 41 42 1 43 42 43 1 44 3 44 1 45 4 45 1 46 4 46 1 47 5 47 1 48 5 48 1 49 5 49 1 50 7 50 1 51 7 51 1 52 8 52 1 53 8 53 1 54 9 54 1 55 9 55 1 56 10 56 1 57 13 57 1 58 14 58 1 59 15 59 1 60 18 60 1 61 18 61 1 62 20 62 1 63 21 63 1 64 22 64 1 65 23 65 1 66 24 66 1 67 26 67 1 68 26 68 1 69 27 69 1 70 32 70 1 71 32 71 1 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C13 4.2863 -0.4448 -0.0481 C.2 1 UNK 0.1397 18 C14 -2.8066 2.0849 -0.8563 C.3 1 UNK -0.0302 19 C15 -3.4639 0.8560 -0.2829 C.2 1 UNK -0.0559 20 C16 3.7866 2.7693 1.0290 C.3 1 UNK -0.0615 21 C17 -2.8706 -0.7666 -2.0791 C.3 1 UNK -0.0520 22 C18 -3.4599 -1.6280 0.1406 C.2 1 UNK -0.0701 23 C19 4.3508 -1.9217 0.2948 C.3 1 UNK 0.0036 24 C20 -4.5740 0.9699 0.4631 C.2 1 UNK -0.0149 25 C21 -4.5639 -1.5212 0.8864 C.2 1 UNK -0.0180 26 C22 -5.2069 -0.2098 1.0873 C.2 1 UNK 0.1787 27 C23 5.5926 -2.2837 1.0892 C.3 1 UNK -0.0586 28 H -1.2632 -2.2353 -1.8192 H 1 UNK 0.2098 29 H1 0.5304 1.1377 1.0360 H 1 UNK 0.0309 30 H2 -0.4587 0.8217 -1.6806 H 1 UNK 0.0308 31 H3 -1.3914 -0.2137 1.0128 H 1 UNK 0.0340 32 H4 3.8327 1.8774 -0.8051 H 1 UNK 0.0308 33 H5 1.4212 3.1023 0.2089 H 1 UNK 0.0271 34 H6 1.6249 2.4989 -1.3842 H 1 UNK 0.0271 35 H7 1.0175 -1.3026 1.4156 H 1 UNK 0.0296 36 H8 1.6196 -2.2738 0.0542 H 1 UNK 0.0296 37 H9 -0.8527 -2.3547 0.4632 H 1 UNK 0.0596 38 H10 -0.9011 3.0245 -0.8424 H 1 UNK 0.0271 39 H11 -1.4124 2.3468 0.7089 H 1 UNK 0.0271 40 H12 2.5009 0.4559 -2.1792 H 1 UNK 0.0235 41 H13 1.0857 -0.5646 -2.2725 H 1 UNK 0.0235 42 H14 2.6430 -1.2628 -1.8980 H 1 UNK 0.0235 43 H15 2.2604 0.6056 2.4207 H 1 UNK 0.0239 44 H16 4.0041 0.5006 2.3835 H 1 UNK 0.0239 45 H17 3.0379 -0.9443 2.2054 H 1 UNK 0.0239 46 H18 -2.7998 2.0164 -1.9241 H 1 UNK 0.0310 47 H19 -3.3561 2.9501 -0.5490 H 1 UNK 0.0310 48 H20 3.1924 2.7929 1.9185 H 1 UNK 0.0233 49 H21 3.8343 3.7509 0.6058 H 1 UNK 0.0233 50 H22 4.7746 2.4359 1.2688 H 1 UNK 0.0233 51 H23 -2.3919 0.0167 -2.6288 H 1 UNK 0.0241 52 H24 -3.9024 -0.8187 -2.3576 H 1 UNK 0.0241 53 H25 -2.3943 -1.6992 -2.2989 H 1 UNK 0.0241 54 H26 -3.0487 -2.5686 0.0348 H 1 UNK 0.0582 55 H27 4.3499 -2.4849 -0.6150 H 1 UNK 0.0339 56 H28 3.5000 -2.1505 0.9020 H 1 UNK 0.0339 57 H29 -4.9944 1.9019 0.6036 H 1 UNK 0.0655 58 H30 -4.9692 -2.3629 1.3249 H 1 UNK 0.0653 59 H31 6.4640 -2.0661 0.5077 H 1 UNK 0.0234 60 H32 5.5731 -3.3270 1.3258 H 1 UNK 0.0234 61 H33 5.6160 -1.7132 1.9941 H 1 UNK 0.0234 @BOND 1 1 12 1 2 2 17 2 3 3 26 2 4 4 5 1 5 4 6 1 6 4 11 1 7 4 15 1 8 5 7 1 9 5 10 1 10 6 9 1 11 6 16 1 12 6 17 1 13 7 8 1 14 7 14 1 15 8 12 1 16 8 13 1 17 9 10 1 18 9 20 1 19 11 12 1 20 13 19 1 21 13 21 1 22 13 22 1 23 14 18 1 24 17 23 1 25 18 19 1 26 19 24 2 27 22 25 2 28 23 27 1 29 24 26 1 30 25 26 1 31 1 28 1 32 5 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 16 45 1 49 18 46 1 50 18 47 1 51 20 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 24 57 1 61 25 58 1 62 27 59 1 63 27 60 1 64 27 61 1 @MOLECULE FDBD00755 36 39 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.0459 4.6011 0.2014 Cl 1 UNK -0.0835 2 Cl1 -1.0166 -1.7941 -2.0306 Cl 1 UNK -0.0829 3 N 2.2143 -0.3523 0.0508 N.ar 1 UNK -0.1243 4 N1 -0.2371 -1.5306 1.4366 N.2 1 UNK -0.2700 5 N2 3.0603 -2.2986 0.6435 N.ar 1 UNK -0.2191 6 N3 3.8454 -1.7758 -0.3552 N.ar 1 UNK -0.1078 7 C 1.3824 0.7887 0.0240 C.ar 1 UNK 0.2256 8 C1 0.0478 0.7459 0.4734 C.ar 1 UNK 0.0736 9 C2 2.1046 -1.4306 0.8996 C.ar 1 UNK 0.3032 10 C3 -0.6936 -0.5263 0.7680 C.2 1 UNK 0.0811 11 C4 1.1042 -1.4922 1.9870 C.3 1 UNK 0.1443 12 C5 3.3465 -0.6049 -0.6797 C.ar 1 UNK 0.3005 13 C6 1.9244 2.0017 -0.4313 C.ar 1 UNK 0.0123 14 C7 -2.0756 -0.6775 0.2227 C.ar 1 UNK 0.0190 15 C8 -0.6868 1.9429 0.5402 C.ar 1 UNK -0.0279 16 C9 1.1705 3.1745 -0.3809 C.ar 1 UNK -0.0371 17 C10 -0.1265 3.1485 0.1191 C.ar 1 UNK 0.0420 18 C11 3.8620 0.2002 -1.8068 C.3 1 UNK 0.0425 19 C12 -2.3081 -1.2381 -1.0275 C.ar 1 UNK 0.0501 20 C13 -3.1330 -0.2379 1.0112 C.ar 1 UNK -0.0512 21 C14 -3.6160 -1.3610 -1.4964 C.ar 1 UNK -0.0427 22 C15 -4.4409 -0.3609 0.5423 C.ar 1 UNK -0.0611 23 C16 -4.6824 -0.9225 -0.7114 C.ar 1 UNK -0.0603 24 H 3.1894 -3.1674 1.0882 H 1 UNK 0.1947 25 H1 1.2714 -2.3732 2.5707 H 1 UNK 0.0637 26 H2 1.2035 -0.6212 2.6005 H 1 UNK 0.0637 27 H3 2.8859 2.0256 -0.8053 H 1 UNK 0.0684 28 H4 -1.6520 1.9291 0.9052 H 1 UNK 0.0641 29 H5 1.5761 4.0626 -0.7152 H 1 UNK 0.0634 30 H6 3.3039 1.1102 -1.8797 H 1 UNK 0.0354 31 H7 3.7610 -0.3540 -2.7165 H 1 UNK 0.0354 32 H8 4.8943 0.4272 -1.6402 H 1 UNK 0.0354 33 H9 -2.9512 0.1772 1.9384 H 1 UNK 0.0625 34 H10 -3.7947 -1.7763 -2.4241 H 1 UNK 0.0632 35 H11 -5.2299 -0.0364 1.1230 H 1 UNK 0.0618 36 H12 -5.6501 -1.0136 -1.0582 H 1 UNK 0.0618 @BOND 1 1 17 1 2 2 19 1 3 3 7 1 4 3 9 ar 5 3 12 ar 6 4 10 2 7 4 11 1 8 5 6 ar 9 5 9 ar 10 6 12 ar 11 7 8 ar 12 7 13 ar 13 8 10 1 14 8 15 ar 15 9 11 1 16 10 14 1 17 12 18 1 18 13 16 ar 19 14 19 ar 20 14 20 ar 21 15 17 ar 22 16 17 ar 23 19 21 ar 24 20 22 ar 25 21 23 ar 26 22 23 ar 27 5 24 1 28 11 25 1 29 11 26 1 30 13 27 1 31 15 28 1 32 16 29 1 33 18 30 1 34 18 31 1 35 18 32 1 36 20 33 1 37 21 34 1 38 22 35 1 39 23 36 1 @MOLECULE FDBD00756 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1712 0.2997 0.0000 O.3 1 UNK -0.3953 2 C -0.0463 -0.5665 0.0000 C.3 1 UNK 0.0414 3 C1 1.2175 0.2668 0.0000 C.3 1 UNK -0.0418 4 H -1.9853 -0.2276 0.0000 H 1 UNK 0.2094 5 H1 -0.0689 -1.1839 -0.8737 H 1 UNK 0.0554 6 H2 -0.0691 -1.1886 0.8703 H 1 UNK 0.0554 7 H3 1.2358 0.8869 -0.8718 H 1 UNK 0.0252 8 H4 2.0706 -0.3791 -0.0037 H 1 UNK 0.0252 9 H5 1.2394 0.8815 0.8755 H 1 UNK 0.0252 @BOND 1 1 2 1 2 2 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBD00757 56 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6009 2.8847 0.5775 O.3 1 UNK -0.4664 2 O1 -1.5592 1.4954 2.1550 O.2 1 UNK -0.2484 3 O2 -3.0028 2.1841 -1.0478 O.2 1 UNK -0.2752 4 O3 6.5171 -1.5104 -0.1719 O.3 1 UNK -0.4678 5 O4 6.3308 0.7885 -0.1149 O.2 1 UNK -0.2506 6 N 2.1037 0.3448 -0.4672 N.4 1 UNK 0.2358 7 N1 -2.1110 0.1425 -0.2406 N.am 1 UNK -0.2544 8 C -0.7754 0.6072 0.0534 C.3 1 UNK 0.1480 9 C1 0.0725 -0.5180 0.6546 C.3 1 UNK 0.0199 10 C2 -0.1087 1.1780 -1.2019 C.3 1 UNK 0.0199 11 C3 1.5429 -0.1177 0.8087 C.3 1 UNK -0.0294 12 C4 1.3688 1.5108 -0.9741 C.3 1 UNK -0.0294 13 C5 -1.0354 1.6882 1.0661 C.2 1 UNK 0.3315 14 C6 3.5237 0.6619 -0.3164 C.3 1 UNK -0.0216 15 C7 -2.4352 -1.2575 0.0224 C.ar 1 UNK 0.0374 16 C8 -3.1284 0.9874 -0.7760 C.2 1 UNK 0.2205 17 C9 4.3557 -0.6172 -0.3172 C.3 1 UNK 0.0849 18 C10 -4.4857 0.3177 -0.9716 C.3 1 UNK 0.0217 19 C11 -2.2422 -2.2167 -0.9719 C.ar 1 UNK -0.0402 20 C12 -2.9370 -1.6355 1.2680 C.ar 1 UNK -0.0402 21 C13 5.8344 -0.3270 -0.1899 C.2 1 UNK 0.3119 22 C14 -5.5280 1.2576 -1.5579 C.3 1 UNK -0.0570 23 C15 -0.7887 4.0077 1.4445 C.3 1 UNK 0.0817 24 C16 -2.5512 -3.5535 -0.7209 C.ar 1 UNK -0.0600 25 C17 -3.2459 -2.9724 1.5189 C.ar 1 UNK -0.0600 26 C18 -3.0530 -3.9313 0.5245 C.ar 1 UNK -0.0616 27 C19 7.9392 -1.3996 -0.0536 C.3 1 UNK 0.0817 28 H 2.0078 -0.4097 -1.1469 H 1 UNK 0.2033 29 H1 0.0138 -1.3731 0.0141 H 1 UNK 0.0343 30 H2 -0.3124 -0.7334 1.6295 H 1 UNK 0.0343 31 H3 -0.6226 2.0717 -1.4885 H 1 UNK 0.0343 32 H4 -0.1625 0.4337 -1.9687 H 1 UNK 0.0343 33 H5 1.6165 0.6706 1.5285 H 1 UNK 0.0815 34 H6 2.0957 -0.9754 1.1308 H 1 UNK 0.0815 35 H7 1.8036 1.8214 -1.9011 H 1 UNK 0.0815 36 H8 1.4317 2.2933 -0.2470 H 1 UNK 0.0815 37 H9 3.6734 1.1796 0.6080 H 1 UNK 0.0820 38 H10 3.8315 1.2775 -1.1357 H 1 UNK 0.0820 39 H11 4.1836 -1.1415 -1.2339 H 1 UNK 0.0431 40 H12 4.0593 -1.2066 0.5252 H 1 UNK 0.0431 41 H13 -4.8350 -0.0306 -0.0221 H 1 UNK 0.0356 42 H14 -4.3512 -0.4865 -1.6645 H 1 UNK 0.0356 43 H15 -1.8708 -1.9372 -1.8933 H 1 UNK 0.0636 44 H16 -3.0797 -0.9261 2.0038 H 1 UNK 0.0636 45 H17 -5.6873 2.0763 -0.8876 H 1 UNK 0.0234 46 H18 -6.4470 0.7279 -1.6986 H 1 UNK 0.0234 47 H19 -5.1830 1.6298 -2.4999 H 1 UNK 0.0234 48 H20 -0.4165 4.8912 0.9694 H 1 UNK 0.0661 49 H21 -0.2586 3.8445 2.3595 H 1 UNK 0.0661 50 H22 -1.8314 4.1270 1.6528 H 1 UNK 0.0661 51 H23 -2.4086 -4.2630 -1.4566 H 1 UNK 0.0618 52 H24 -3.6172 -3.2520 2.4403 H 1 UNK 0.0618 53 H25 -3.2816 -4.9204 0.7102 H 1 UNK 0.0618 54 H26 8.3740 -2.3773 -0.0492 H 1 UNK 0.0661 55 H27 8.1831 -0.8967 0.8588 H 1 UNK 0.0661 56 H28 8.3236 -0.8420 -0.8820 H 1 UNK 0.0661 @BOND 1 1 13 1 2 1 23 1 3 2 13 2 4 3 16 2 5 4 21 1 6 4 27 1 7 5 21 2 8 6 11 1 9 6 12 1 10 6 14 1 11 7 8 1 12 7 15 1 13 7 16 am 14 8 9 1 15 8 10 1 16 8 13 1 17 9 11 1 18 10 12 1 19 14 17 1 20 15 19 ar 21 15 20 ar 22 16 18 1 23 17 21 1 24 18 22 1 25 19 24 ar 26 20 25 ar 27 24 26 ar 28 25 26 ar 29 6 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 14 37 1 39 14 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 22 45 1 47 22 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 26 53 1 55 27 54 1 56 27 55 1 57 27 56 1 @MOLECULE FDBD00758 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3096 -0.1204 -0.7723 O.3 1 UNK -0.3139 2 O1 -4.7666 1.1933 -1.2254 O.3 1 UNK -0.3925 3 O2 4.1108 1.6471 0.3427 O.2 1 UNK -0.2650 4 N -0.0540 -0.0767 -0.0497 N.2 1 UNK -0.0962 5 N1 1.7987 -1.5846 -0.5171 N.2 1 UNK -0.1375 6 N2 1.1627 1.7446 0.4372 N.2 1 UNK -0.2933 7 N3 3.9768 -0.5830 -0.2838 N.am 1 UNK -0.2735 8 C -1.2303 -0.9221 -0.2595 C.3 1 UNK 0.2734 9 C1 -1.7266 -1.6105 1.0077 C.3 1 UNK 0.0400 10 C2 -2.9428 -0.7993 1.3911 C.3 1 UNK -0.0157 11 C3 -3.4714 -0.3685 0.0354 C.3 1 UNK 0.0886 12 C4 -4.3374 0.8746 0.0890 C.3 1 UNK 0.0706 13 C5 1.2487 -0.4157 -0.1744 C.2 1 UNK 0.4808 14 C6 -0.0578 1.2476 0.3246 C.2 1 UNK 0.2538 15 C7 1.9832 0.6980 0.1234 C.2 1 UNK 0.2529 16 C8 3.4357 0.6594 0.0793 C.2 1 UNK 0.2898 17 C9 3.1799 -1.5837 -0.5482 C.2 1 UNK 0.2515 18 H -5.3219 1.9883 -1.2004 H 1 UNK 0.2095 19 H1 1.2626 -2.3823 -0.7303 H 1 UNK 0.4607 20 H2 1.4212 2.6604 0.6897 H 1 UNK 0.1714 21 H3 4.9527 -0.7001 -0.3391 H 1 UNK 0.1740 22 H4 -0.9275 -1.6833 -0.9478 H 1 UNK 0.1417 23 H5 -0.9848 -1.5763 1.7780 H 1 UNK 0.0357 24 H6 -1.9443 -2.6480 0.8625 H 1 UNK 0.0357 25 H7 -2.6741 0.0454 1.9905 H 1 UNK 0.0294 26 H8 -3.6540 -1.3387 1.9811 H 1 UNK 0.0294 27 H9 -4.1046 -1.1347 -0.3607 H 1 UNK 0.0621 28 H10 -5.1891 0.6924 0.7106 H 1 UNK 0.0583 29 H11 -3.7759 1.6902 0.4946 H 1 UNK 0.0583 30 H12 -0.9171 1.7921 0.4981 H 1 UNK 0.1601 31 H13 3.6329 -2.4734 -0.8096 H 1 UNK 0.1600 @BOND 1 1 8 1 2 1 11 1 3 2 12 1 4 3 16 2 5 4 8 1 6 4 13 1 7 4 14 2 8 5 13 2 9 5 17 1 10 6 14 1 11 6 15 2 12 7 16 am 13 7 17 2 14 8 9 1 15 9 10 1 16 10 11 1 17 11 12 1 18 13 15 1 19 15 16 1 20 2 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 14 30 1 33 17 31 1 @MOLECULE FDBD00759 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4713 0.3139 1.5543 S.3 1 UNK -0.0857 2 N -3.6672 -0.3495 1.0656 N.4 1 UNK 0.2333 3 N1 0.3359 0.0037 -0.6836 N.pl3 1 UNK -0.2979 4 C -2.1206 0.2259 -0.5536 C.3 1 UNK 0.0200 5 C1 -3.4670 0.0405 -1.2576 C.3 1 UNK -0.0034 6 C2 -2.2630 -0.5860 0.7287 C.3 1 UNK -0.0276 7 C3 -4.4008 -0.5252 -0.1897 C.3 1 UNK -0.0317 8 C4 -0.9309 -0.1961 -1.3994 C.3 1 UNK 0.0252 9 C5 -4.1447 -1.2335 2.1182 C.3 1 UNK -0.0431 10 C6 1.1285 -1.1437 -0.4266 C.ar 1 UNK 0.0479 11 C7 0.7015 1.3356 -0.3629 C.ar 1 UNK 0.0479 12 C8 2.1456 -1.1200 0.5481 C.ar 1 UNK 0.0341 13 C9 1.6761 1.6047 0.6184 C.ar 1 UNK 0.0341 14 C10 0.9641 -2.3440 -1.1520 C.ar 1 UNK -0.0393 15 C11 0.1394 2.4464 -1.0292 C.ar 1 UNK -0.0393 16 C12 2.9340 -2.2582 0.7936 C.ar 1 UNK -0.0462 17 C13 2.0403 2.9274 0.9276 C.ar 1 UNK -0.0462 18 C14 1.7536 -3.4709 -0.9073 C.ar 1 UNK -0.0599 19 C15 0.5085 3.7588 -0.7215 C.ar 1 UNK -0.0599 20 C16 2.7376 -3.4291 0.0688 C.ar 1 UNK -0.0606 21 C17 1.4576 3.9995 0.2602 C.ar 1 UNK -0.0606 22 H -3.8045 0.5859 1.4485 H 1 UNK 0.2031 23 H1 -1.9102 1.2569 -0.3595 H 1 UNK 0.0370 24 H2 -3.3725 -0.6440 -2.0745 H 1 UNK 0.0322 25 H3 -3.8351 0.9584 -1.6661 H 1 UNK 0.0322 26 H4 -2.0711 -1.6247 0.5576 H 1 UNK 0.0818 27 H5 -1.5754 -0.3092 1.5004 H 1 UNK 0.0818 28 H6 -5.3234 0.0163 -0.1681 H 1 UNK 0.0814 29 H7 -4.6575 -1.5478 -0.3725 H 1 UNK 0.0814 30 H8 -1.0306 -1.2322 -1.6474 H 1 UNK 0.0472 31 H9 -0.9162 0.4072 -2.2830 H 1 UNK 0.0472 32 H10 -4.0394 -2.2510 1.8045 H 1 UNK 0.0777 33 H11 -5.1754 -1.0265 2.3175 H 1 UNK 0.0777 34 H12 -3.5704 -1.0730 3.0066 H 1 UNK 0.0777 35 H13 0.2391 -2.3905 -1.8850 H 1 UNK 0.0636 36 H14 -0.5652 2.2843 -1.7656 H 1 UNK 0.0636 37 H15 3.6666 -2.2245 1.5197 H 1 UNK 0.0629 38 H16 2.7478 3.1045 1.6578 H 1 UNK 0.0629 39 H17 1.6043 -4.3340 -1.4530 H 1 UNK 0.0618 40 H18 0.0748 4.5485 -1.2248 H 1 UNK 0.0618 41 H19 3.3198 -4.2604 0.2561 H 1 UNK 0.0618 42 H20 1.7297 4.9672 0.4940 H 1 UNK 0.0618 @BOND 1 1 12 1 2 1 13 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 8 1 7 3 10 1 8 3 11 1 9 4 5 1 10 4 6 1 11 4 8 1 12 5 7 1 13 10 12 ar 14 10 14 ar 15 11 13 ar 16 11 15 ar 17 12 16 ar 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 20 ar 22 17 21 ar 23 18 20 ar 24 19 21 ar 25 2 22 1 26 4 23 1 27 5 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 9 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 @MOLECULE FDBD00760 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.5998 2.3519 0.4371 Cl 1 UNK -0.0812 2 Cl1 -1.5889 2.5083 0.3792 Cl 1 UNK -0.0782 3 O -2.8550 0.0578 -0.6980 O.3 1 UNK -0.4847 4 O1 3.3821 0.1053 -1.5940 O.2 1 UNK -0.2870 5 O2 -5.5593 -1.3465 1.1933 O.co2 1 UNK -0.5463 6 O3 -5.3036 0.7284 0.2891 O.co2 1 UNK -0.5463 7 C 1.2725 -0.1211 -0.6114 C.ar 1 UNK 0.0418 8 C1 3.4368 -0.8494 0.5776 C.2 1 UNK -0.0074 9 C2 2.7462 -0.2549 -0.6077 C.2 1 UNK 0.1901 10 C3 4.9422 -0.8591 0.5664 C.3 1 UNK -0.0274 11 C4 0.6469 1.0260 -0.1555 C.ar 1 UNK 0.0736 12 C5 0.5472 -1.1993 -1.0914 C.ar 1 UNK -0.0460 13 C6 -1.4921 0.0222 -0.6600 C.ar 1 UNK 0.1407 14 C7 -0.7459 1.0986 -0.1798 C.ar 1 UNK 0.1015 15 C8 -0.8455 -1.1268 -1.1156 C.ar 1 UNK -0.0177 16 C9 5.5248 0.4504 1.0802 C.3 1 UNK -0.0612 17 C10 2.7189 -1.2594 1.6339 C.2 1 UNK -0.0919 18 C11 -3.5488 -0.9355 0.0531 C.3 1 UNK 0.1287 19 C12 -4.8783 -0.3969 0.5034 C.2 1 UNK 0.0789 20 H 5.2792 -1.0171 -0.4368 H 1 UNK 0.0311 21 H1 5.2725 -1.6444 1.2138 H 1 UNK 0.0311 22 H2 1.0317 -2.0464 -1.4272 H 1 UNK 0.0626 23 H3 -1.3976 -1.9232 -1.4706 H 1 UNK 0.0655 24 H4 5.2085 1.2538 0.4482 H 1 UNK 0.0233 25 H5 6.5932 0.3919 1.0749 H 1 UNK 0.0233 26 H6 5.1822 0.6258 2.0786 H 1 UNK 0.0233 27 H7 1.6878 -1.2354 1.5977 H 1 UNK 0.0539 28 H8 3.1977 -1.5988 2.4828 H 1 UNK 0.0539 29 H9 -2.9662 -1.2049 0.9092 H 1 UNK 0.0760 30 H10 -3.7064 -1.7972 -0.5613 H 1 UNK 0.0760 @BOND 1 1 11 1 2 2 14 1 3 3 13 1 4 3 18 1 5 4 9 2 6 5 19 ar 7 6 19 ar 8 7 9 1 9 7 11 ar 10 7 12 ar 11 8 9 1 12 8 10 1 13 8 17 2 14 10 16 1 15 11 14 ar 16 12 15 ar 17 13 14 ar 18 13 15 ar 19 18 19 1 20 10 20 1 21 10 21 1 22 12 22 1 23 15 23 1 24 16 24 1 25 16 25 1 26 16 26 1 27 17 27 1 28 17 28 1 29 18 29 1 30 18 30 1 @MOLECULE FDBD00761 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8253 1.0488 1.3014 O.2 1 UNK -0.2964 2 N -2.6613 -1.3397 -0.4516 N.4 1 UNK 0.2381 3 N1 2.9959 0.1029 -0.5578 N.4 1 UNK 0.2744 4 N2 4.7173 1.4580 -0.2637 N.4 1 UNK 0.2662 5 C 1.3784 -1.2331 0.7488 C.3 1 UNK 0.0583 6 C1 0.6255 -2.5795 0.8384 C.3 1 UNK -0.0335 7 C2 -0.5502 -2.6918 -0.1450 C.3 1 UNK -0.0082 8 C3 -1.3560 -1.4474 -0.0667 C.3 1 UNK -0.0107 9 C4 -0.9324 -0.2196 0.3941 C.3 1 UNK 0.0686 10 C5 0.4288 -0.0313 0.8704 C.2 1 UNK 0.1503 11 C6 2.1877 -1.1067 -0.5393 C.3 1 UNK -0.0165 12 C7 -2.0343 0.6775 0.2932 C.3 1 UNK 0.0167 13 C8 -3.1036 -0.0514 -0.2407 C.3 1 UNK -0.0171 14 C9 -3.4676 -2.4125 -0.9961 C.3 1 UNK -0.0426 15 C10 -2.2357 2.0395 0.5993 C.3 1 UNK -0.0443 16 C11 -4.3599 0.5168 -0.4814 C.3 1 UNK -0.0094 17 C12 4.2713 0.2321 -0.1019 C.3 1 UNK -0.0069 18 C13 2.5932 1.3090 -1.0405 C.3 1 UNK 0.0148 19 C14 -3.4876 2.6193 0.3633 C.3 1 UNK -0.0524 20 C15 -4.5321 1.8676 -0.1689 C.3 1 UNK -0.0480 21 C16 3.6759 2.1346 -0.8478 C.3 1 UNK 0.0129 22 C17 5.0214 -0.8932 0.4927 C.3 1 UNK 0.0236 23 H -3.1910 -2.1153 -0.8494 H 1 UNK 0.2036 24 H1 2.4907 -0.7822 -0.5159 H 1 UNK 0.2096 25 H2 5.5365 1.4652 -0.8713 H 1 UNK 0.2074 26 H3 5.0067 1.8823 0.6176 H 1 UNK 0.2074 27 H4 2.0538 -1.2256 1.5787 H 1 UNK 0.0430 28 H5 0.2467 -2.6900 1.8330 H 1 UNK 0.0276 29 H6 1.3243 -3.3482 0.5822 H 1 UNK 0.0276 30 H7 -1.1590 -3.5321 0.1160 H 1 UNK 0.0320 31 H8 -0.1816 -2.8257 -1.1405 H 1 UNK 0.0320 32 H9 -0.6847 -2.2806 -0.0646 H 1 UNK 0.0858 33 H10 -0.1961 0.4491 0.7887 H 1 UNK 0.0438 34 H11 2.8336 -1.9553 -0.6263 H 1 UNK 0.0823 35 H12 1.5007 -1.0581 -1.3582 H 1 UNK 0.0823 36 H13 -1.4558 1.4807 0.6997 H 1 UNK 0.0364 37 H14 -4.1272 -0.0074 -0.5492 H 1 UNK 0.0854 38 H15 -4.5014 -2.2144 -0.8041 H 1 UNK 0.0778 39 H16 -3.1898 -3.3370 -0.5346 H 1 UNK 0.0778 40 H17 -3.3072 -2.4786 -2.0519 H 1 UNK 0.0778 41 H18 -1.5220 2.5960 0.0285 H 1 UNK 0.0270 42 H19 -2.1377 2.0758 1.6642 H 1 UNK 0.0270 43 H20 -5.0758 -0.0371 0.0892 H 1 UNK 0.0320 44 H21 -4.4802 0.4673 -1.5435 H 1 UNK 0.0320 45 H22 5.0122 -0.3904 0.3547 H 1 UNK 0.1468 46 H23 1.7425 1.6681 -0.4998 H 1 UNK 0.0870 47 H24 2.2971 1.2585 -2.0675 H 1 UNK 0.0870 48 H25 -3.3243 3.4347 -0.3101 H 1 UNK 0.0265 49 H26 -3.8352 2.8441 1.3500 H 1 UNK 0.0265 50 H27 -5.3334 1.9165 0.5386 H 1 UNK 0.0267 51 H28 -4.6780 2.3148 -1.1300 H 1 UNK 0.0267 52 H29 3.9956 2.5178 -1.7943 H 1 UNK 0.0869 53 H30 3.3827 2.9323 -0.1978 H 1 UNK 0.0869 54 H31 4.4101 -1.7714 0.4881 H 1 UNK 0.0344 55 H32 5.2896 -0.6506 1.4997 H 1 UNK 0.0344 56 H33 5.9078 -1.0727 -0.0791 H 1 UNK 0.0344 @BOND 1 1 10 2 2 2 8 1 3 2 13 1 4 2 14 1 5 3 11 1 6 3 17 1 7 3 18 1 8 4 17 1 9 4 21 1 10 5 6 1 11 5 10 1 12 5 11 1 13 6 7 1 14 7 8 1 15 8 9 1 16 9 10 1 17 9 12 1 18 12 13 1 19 12 15 1 20 13 16 1 21 15 19 1 22 16 20 1 23 17 22 1 24 18 21 1 25 19 20 1 26 2 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 22 56 1 @MOLECULE FDBD00762 67 68 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2190 1.6463 -1.6539 O.3 1 UNK -0.3914 2 O1 -6.1643 -1.1752 0.3261 O.3 1 UNK -0.3911 3 O2 -1.8815 -4.4202 1.2771 O.3 1 UNK -0.3878 4 O3 4.0697 2.5762 -0.5249 O.2 1 UNK -0.2758 5 N 4.4726 1.3063 1.3783 N.am 1 UNK -0.3156 6 C -3.4651 1.1445 -0.0066 C.3 1 UNK -0.0029 7 C1 -3.8968 -0.3233 0.1417 C.3 1 UNK 0.0087 8 C2 -4.7922 1.8462 -0.3116 C.3 1 UNK 0.0613 9 C3 -5.2464 -0.2386 0.8765 C.3 1 UNK 0.0641 10 C4 -5.7733 1.1891 0.6586 C.3 1 UNK 0.0001 11 C5 -2.4044 1.3592 -1.0749 C.3 1 UNK -0.0290 12 C6 -2.9049 -1.1672 0.8800 C.2 1 UNK -0.0796 13 C7 -2.0613 2.8120 -1.2216 C.2 1 UNK -0.0876 14 C8 -2.3328 -2.2670 0.3687 C.2 1 UNK -0.0595 15 C9 -1.3378 -3.1118 1.1153 C.3 1 UNK 0.0737 16 C10 -1.0675 3.4149 -0.5525 C.2 1 UNK -0.0879 17 C11 -0.0173 -3.2109 0.3377 C.3 1 UNK -0.0193 18 C12 -0.1740 2.7105 0.4274 C.3 1 UNK -0.0343 19 C13 0.8522 -1.9473 0.4222 C.3 1 UNK -0.0250 20 C14 1.2942 2.7968 -0.0020 C.3 1 UNK -0.0414 21 C15 2.1056 -2.0143 -0.4134 C.ar 1 UNK -0.0473 22 C16 2.2193 2.0212 0.9353 C.3 1 UNK 0.0242 23 C17 3.2839 -2.5202 0.1358 C.ar 1 UNK -0.0586 24 C18 2.0869 -1.5708 -1.7359 C.ar 1 UNK -0.0586 25 C19 3.6749 2.0217 0.4971 C.2 1 UNK 0.2130 26 C20 4.4433 -2.5823 -0.6371 C.ar 1 UNK -0.0615 27 C21 3.2465 -1.6331 -2.5088 C.ar 1 UNK -0.0615 28 C22 4.4246 -2.1390 -1.9594 C.ar 1 UNK -0.0617 29 C23 5.8941 1.1271 1.1903 C.3 1 UNK 0.0088 30 C24 6.6711 2.3492 1.6344 C.3 1 UNK -0.0495 31 H -4.5891 2.0673 -2.2596 H 1 UNK 0.2098 32 H1 -5.8300 -2.0752 0.4646 H 1 UNK 0.2098 33 H2 -2.7164 -4.3650 1.7679 H 1 UNK 0.2102 34 H3 4.0499 0.9012 2.1698 H 1 UNK 0.1487 35 H4 -2.9783 1.5295 0.8650 H 1 UNK 0.0335 36 H5 -3.9691 -0.8087 -0.8091 H 1 UNK 0.0372 37 H6 -4.7142 2.9073 -0.1985 H 1 UNK 0.0597 38 H7 -5.1314 -0.4610 1.9168 H 1 UNK 0.0600 39 H8 -6.7560 1.1640 0.2361 H 1 UNK 0.0315 40 H9 -5.8420 1.7303 1.5791 H 1 UNK 0.0315 41 H10 -2.7730 0.9924 -2.0101 H 1 UNK 0.0311 42 H11 -1.5203 0.8324 -0.7822 H 1 UNK 0.0311 43 H12 -2.6462 -0.8861 1.8387 H 1 UNK 0.0573 44 H13 -2.6223 3.3805 -1.8751 H 1 UNK 0.0569 45 H14 -2.5896 -2.5492 -0.5902 H 1 UNK 0.0594 46 H15 -1.1420 -2.6624 2.0664 H 1 UNK 0.0638 47 H16 -0.9078 4.4205 -0.7207 H 1 UNK 0.0569 48 H17 -0.2455 -3.3944 -0.6914 H 1 UNK 0.0296 49 H18 0.5455 -4.0050 0.7821 H 1 UNK 0.0296 50 H19 -0.4612 1.6814 0.4846 H 1 UNK 0.0307 51 H20 -0.2769 3.1839 1.3814 H 1 UNK 0.0307 52 H21 1.1351 -1.8001 1.4436 H 1 UNK 0.0314 53 H22 0.2652 -1.1388 0.0393 H 1 UNK 0.0314 54 H23 1.5916 3.8246 -0.0061 H 1 UNK 0.0273 55 H24 1.3763 2.3623 -0.9763 H 1 UNK 0.0273 56 H25 1.8808 1.0072 0.9809 H 1 UNK 0.0358 57 H26 2.1795 2.5086 1.8870 H 1 UNK 0.0358 58 H27 3.2978 -2.8486 1.1141 H 1 UNK 0.0620 59 H28 1.2153 -1.1966 -2.1424 H 1 UNK 0.0620 60 H29 5.3150 -2.9563 -0.2306 H 1 UNK 0.0618 61 H30 3.2328 -1.3049 -3.4871 H 1 UNK 0.0618 62 H31 5.2824 -2.1853 -2.5313 H 1 UNK 0.0618 63 H32 6.0880 0.9497 0.1531 H 1 UNK 0.0459 64 H33 6.2091 0.2948 1.7844 H 1 UNK 0.0459 65 H34 6.3703 3.1944 1.0513 H 1 UNK 0.0245 66 H35 7.7180 2.1756 1.4971 H 1 UNK 0.0245 67 H36 6.4739 2.5409 2.6685 H 1 UNK 0.0245 @BOND 1 1 8 1 2 2 9 1 3 3 15 1 4 4 25 2 5 5 25 am 6 5 29 1 7 6 7 1 8 6 8 1 9 6 11 1 10 7 9 1 11 7 12 1 12 8 10 1 13 9 10 1 14 11 13 1 15 12 14 2 16 13 16 2 17 14 15 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 23 ar 25 21 24 ar 26 22 25 1 27 23 26 ar 28 24 27 ar 29 26 28 ar 30 27 28 ar 31 29 30 1 32 1 31 1 33 2 32 1 34 3 33 1 35 5 34 1 36 6 35 1 37 7 36 1 38 8 37 1 39 9 38 1 40 10 39 1 41 10 40 1 42 11 41 1 43 11 42 1 44 12 43 1 45 13 44 1 46 14 45 1 47 15 46 1 48 16 47 1 49 17 48 1 50 17 49 1 51 18 50 1 52 18 51 1 53 19 52 1 54 19 53 1 55 20 54 1 56 20 55 1 57 22 56 1 58 22 57 1 59 23 58 1 60 24 59 1 61 26 60 1 62 27 61 1 63 28 62 1 64 29 63 1 65 29 64 1 66 30 65 1 67 30 66 1 68 30 67 1 @MOLECULE FDBD00763 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.6197 0.7315 1.5275 S.2 1 UNK -0.0964 2 S1 1.8135 -1.1593 -2.0680 S.2 1 UNK -0.0964 3 O -6.8864 0.0268 -1.4844 O.co2 1 UNK -0.5493 4 O1 -5.9921 2.0370 -0.8888 O.co2 1 UNK -0.5493 5 N -2.5160 -0.0173 0.4309 N.4 1 UNK 0.2359 6 C -4.9022 -0.0164 -0.2288 C.3 1 UNK 0.0388 7 C1 -3.5694 0.7400 -0.2604 C.3 1 UNK -0.0238 8 C2 -5.3169 -0.3458 1.2040 C.3 1 UNK -0.0354 9 C3 -4.1828 -1.0562 1.9345 C.3 1 UNK -0.0117 10 C4 -2.8761 -0.2681 1.8333 C.3 1 UNK -0.0319 11 C5 -1.2386 0.6908 0.3493 C.3 1 UNK -0.0284 12 C6 -0.1236 -0.1574 0.9594 C.3 1 UNK 0.0066 13 C7 -5.9598 0.8154 -0.8873 C.2 1 UNK 0.0499 14 C8 1.2052 0.5492 0.8649 C.2 1 UNK -0.0697 15 C9 2.3300 0.1349 0.2383 C.2 1 UNK -0.0008 16 C10 3.5096 0.9559 0.2590 C.ar 1 UNK 0.0230 17 C11 2.2889 -1.1379 -0.4375 C.ar 1 UNK 0.0230 18 C12 3.8801 1.9240 -0.6245 C.ar 1 UNK -0.0357 19 C13 2.5875 -2.3654 0.0643 C.ar 1 UNK -0.0357 20 C14 5.1241 2.5118 -0.2546 C.ar 1 UNK -0.0512 21 C15 2.4226 -3.3777 -0.9245 C.ar 1 UNK -0.0512 22 C16 3.1118 2.3373 -1.8251 C.3 1 UNK -0.0386 23 C17 3.0293 -2.6501 1.4522 C.3 1 UNK -0.0386 24 C18 5.6367 1.9565 0.8970 C.ar 1 UNK -0.0235 25 C19 2.0050 -2.8597 -2.1307 C.ar 1 UNK -0.0235 26 H -2.4198 -0.9193 -0.0354 H 1 UNK 0.2034 27 H1 -4.7827 -0.9388 -0.7578 H 1 UNK 0.0413 28 H2 -3.2787 0.8938 -1.2786 H 1 UNK 0.0821 29 H3 -3.6982 1.6775 0.2390 H 1 UNK 0.0821 30 H4 -6.1772 -0.9818 1.1849 H 1 UNK 0.0275 31 H5 -5.5447 0.5647 1.7179 H 1 UNK 0.0275 32 H6 -4.0407 -2.0237 1.5002 H 1 UNK 0.0317 33 H7 -4.4472 -1.1399 2.9679 H 1 UNK 0.0317 34 H8 -2.9933 0.6687 2.3368 H 1 UNK 0.0814 35 H9 -2.0963 -0.8440 2.2863 H 1 UNK 0.0814 36 H10 -1.3122 1.6148 0.8838 H 1 UNK 0.0817 37 H11 -1.0099 0.8799 -0.6787 H 1 UNK 0.0817 38 H12 -0.0637 -1.0874 0.4337 H 1 UNK 0.0359 39 H13 -0.3484 -0.3248 1.9920 H 1 UNK 0.0359 40 H14 1.2638 1.4645 1.3381 H 1 UNK 0.0580 41 H15 5.5868 3.2651 -0.7870 H 1 UNK 0.0626 42 H16 2.5957 -4.3812 -0.7568 H 1 UNK 0.0626 43 H17 2.2162 1.7557 -1.8931 H 1 UNK 0.0278 44 H18 3.7065 2.1801 -2.7006 H 1 UNK 0.0278 45 H19 2.8588 3.3740 -1.7472 H 1 UNK 0.0278 46 H20 3.0786 -1.7356 2.0055 H 1 UNK 0.0278 47 H21 3.9965 -3.1073 1.4319 H 1 UNK 0.0278 48 H22 2.3313 -3.3127 1.9199 H 1 UNK 0.0278 49 H23 6.5285 2.2447 1.3289 H 1 UNK 0.0693 50 H24 1.8284 -3.4294 -2.9729 H 1 UNK 0.0693 @BOND 1 1 16 ar 2 1 24 ar 3 2 17 ar 4 2 25 ar 5 3 13 ar 6 4 13 ar 7 5 7 1 8 5 10 1 9 5 11 1 10 6 7 1 11 6 8 1 12 6 13 1 13 8 9 1 14 9 10 1 15 11 12 1 16 12 14 1 17 14 15 2 18 15 16 1 19 15 17 1 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 18 22 1 24 19 21 ar 25 19 23 1 26 20 24 ar 27 21 25 ar 28 5 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 14 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 25 50 1 @MOLECULE FDBD00764 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6923 -0.1549 0.4068 O.3 1 UNK -0.4566 2 O1 2.1500 2.7599 0.3222 O.3 1 UNK -0.4675 3 O2 0.3983 1.7946 -0.8339 O.2 1 UNK -0.2502 4 O3 -1.4554 -2.3104 0.1407 O.2 1 UNK -0.2450 5 N 3.1998 -0.3456 -0.8103 N.4 1 UNK 0.2382 6 C 3.0908 0.1240 0.5870 C.3 1 UNK -0.0040 7 C1 2.5793 -1.6811 -0.7568 C.3 1 UNK -0.0172 8 C2 1.6155 0.5331 0.8254 C.3 1 UNK 0.1357 9 C3 3.4745 -1.1044 1.4223 C.3 1 UNK -0.0037 10 C4 3.1264 -2.3020 0.5333 C.3 1 UNK -0.0044 11 C5 1.0563 -1.4497 -0.6882 C.3 1 UNK 0.0285 12 C6 0.6422 -0.6278 0.5429 C.3 1 UNK 0.1266 13 C7 4.5776 -0.3774 -1.2942 C.3 1 UNK -0.0426 14 C8 1.2951 1.7488 -0.0027 C.2 1 UNK 0.3190 15 C9 -1.6463 -1.1061 0.2095 C.2 1 UNK 0.3395 16 C10 1.9565 3.9831 -0.3951 C.3 1 UNK 0.0817 17 C11 -2.9892 -0.4858 0.0823 C.ar 1 UNK 0.0590 18 C12 -3.9396 -1.1079 -0.7013 C.ar 1 UNK -0.0478 19 C13 -3.2455 0.6932 0.7519 C.ar 1 UNK -0.0478 20 C14 -5.2013 -0.5255 -0.8207 C.ar 1 UNK -0.0610 21 C15 -4.5074 1.2756 0.6326 C.ar 1 UNK -0.0610 22 C16 -5.4853 0.6662 -0.1538 C.ar 1 UNK -0.0617 23 H 2.7416 0.2780 -1.4748 H 1 UNK 0.2036 24 H1 3.7082 0.9635 0.8297 H 1 UNK 0.0860 25 H2 2.7849 -2.3198 -1.5903 H 1 UNK 0.0852 26 H3 1.4899 0.7776 1.8595 H 1 UNK 0.0507 27 H4 2.9117 -1.1332 2.3318 H 1 UNK 0.0322 28 H5 4.5065 -1.0960 1.7050 H 1 UNK 0.0322 29 H6 3.9986 -2.8876 0.3302 H 1 UNK 0.0322 30 H7 2.4215 -2.9599 0.9972 H 1 UNK 0.0322 31 H8 0.5661 -2.3999 -0.6475 H 1 UNK 0.0356 32 H9 0.7711 -0.8977 -1.5593 H 1 UNK 0.0356 33 H10 0.6864 -1.2814 1.3889 H 1 UNK 0.0746 34 H11 5.1629 -1.0126 -0.6627 H 1 UNK 0.0778 35 H12 4.9838 0.6124 -1.2793 H 1 UNK 0.0778 36 H13 4.5955 -0.7552 -2.2951 H 1 UNK 0.0778 37 H14 2.6737 4.7062 -0.0671 H 1 UNK 0.0661 38 H15 0.9689 4.3517 -0.2117 H 1 UNK 0.0661 39 H16 2.0823 3.8059 -1.4428 H 1 UNK 0.0661 40 H17 -3.7204 -1.9895 -1.1909 H 1 UNK 0.0626 41 H18 -2.5157 1.1367 1.3313 H 1 UNK 0.0626 42 H19 -5.9247 -0.9763 -1.4025 H 1 UNK 0.0618 43 H20 -4.7176 2.1573 1.1261 H 1 UNK 0.0618 44 H21 -6.4189 1.0971 -0.2421 H 1 UNK 0.0618 @BOND 1 1 12 1 2 1 15 1 3 2 14 1 4 2 16 1 5 3 14 2 6 4 15 2 7 5 6 1 8 5 7 1 9 5 13 1 10 6 8 1 11 6 9 1 12 7 10 1 13 7 11 1 14 8 12 1 15 8 14 1 16 9 10 1 17 11 12 1 18 15 17 1 19 17 18 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 22 ar 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 22 44 1 @MOLECULE FDBD00765 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6254 1.3884 -2.5290 O.3 1 UNK -0.3815 2 O1 2.7574 -3.0505 -0.2877 O.3 1 UNK -0.4951 3 N -1.6556 0.6475 0.9883 N.4 1 UNK 0.2399 4 N1 3.0434 2.3993 0.5965 N.ar 1 UNK -0.2550 5 C -3.9643 0.0512 -0.0502 C.3 1 UNK -0.0200 6 C1 -1.7374 1.1685 -0.4028 C.3 1 UNK 0.0102 7 C2 -3.0331 0.6940 -1.0971 C.3 1 UNK -0.0032 8 C3 -3.2792 -1.2118 0.5230 C.3 1 UNK 0.0203 9 C4 -4.1160 1.0520 1.1104 C.3 1 UNK -0.0088 10 C5 -1.8602 -0.8221 1.0016 C.3 1 UNK -0.0249 11 C6 -2.7464 1.2717 1.7750 C.3 1 UNK -0.0312 12 C7 -0.4936 0.8277 -1.2264 C.3 1 UNK 0.1232 13 C8 -3.2463 -2.3507 -0.4511 C.2 1 UNK -0.0828 14 C9 0.7671 1.3461 -0.5812 C.ar 1 UNK -0.0031 15 C10 -3.8339 -3.5333 -0.2400 C.2 1 UNK -0.1022 16 C11 1.8141 0.4958 -0.2237 C.ar 1 UNK 0.0097 17 C12 0.8470 2.7075 -0.3572 C.ar 1 UNK -0.0372 18 C13 2.9538 1.0745 0.3728 C.ar 1 UNK 0.0715 19 C14 1.7545 -0.8910 -0.4427 C.ar 1 UNK -0.0104 20 C15 2.0014 3.1813 0.2321 C.ar 1 UNK 0.0286 21 C16 4.0035 0.2334 0.7322 C.ar 1 UNK -0.0323 22 C17 2.8189 -1.7086 -0.0737 C.ar 1 UNK 0.1208 23 C18 3.9445 -1.1454 0.5147 C.ar 1 UNK -0.0179 24 C19 3.8858 -3.8255 0.1161 C.3 1 UNK 0.0788 25 H -1.4363 1.0550 -2.9440 H 1 UNK 0.2105 26 H1 -0.7386 0.8640 1.3789 H 1 UNK 0.2037 27 H2 -4.9064 -0.1976 -0.4923 H 1 UNK 0.0312 28 H3 -1.7726 2.2360 -0.3389 H 1 UNK 0.0880 29 H4 -3.5248 1.5310 -1.5472 H 1 UNK 0.0324 30 H5 -2.7930 -0.0241 -1.8531 H 1 UNK 0.0324 31 H6 -3.8560 -1.5705 1.3498 H 1 UNK 0.0398 32 H7 -4.8044 0.6621 1.8308 H 1 UNK 0.0320 33 H8 -4.4853 1.9832 0.7345 H 1 UNK 0.0320 34 H9 -1.7209 -1.1817 1.9997 H 1 UNK 0.0820 35 H10 -1.1518 -1.2615 0.3308 H 1 UNK 0.0820 36 H11 -2.5619 2.3228 1.8525 H 1 UNK 0.0814 37 H12 -2.7656 0.8165 2.7432 H 1 UNK 0.0814 38 H13 -0.4165 -0.2380 -1.2835 H 1 UNK 0.0701 39 H14 -2.7390 -2.2137 -1.3393 H 1 UNK 0.0571 40 H15 -4.3495 -3.7040 0.6375 H 1 UNK 0.0532 41 H16 -3.7718 -4.2752 -0.9546 H 1 UNK 0.0532 42 H17 0.0767 3.3423 -0.6193 H 1 UNK 0.0636 43 H18 0.9166 -1.3057 -0.8797 H 1 UNK 0.0661 44 H19 2.0744 4.1960 0.4057 H 1 UNK 0.0830 45 H20 4.8458 0.6384 1.1700 H 1 UNK 0.0640 46 H21 4.7371 -1.7457 0.7911 H 1 UNK 0.0655 47 H22 3.7085 -4.8568 -0.1073 H 1 UNK 0.0660 48 H23 4.0397 -3.7099 1.1686 H 1 UNK 0.0660 49 H24 4.7552 -3.4909 -0.4103 H 1 UNK 0.0660 @BOND 1 1 12 1 2 2 22 1 3 2 24 1 4 3 6 1 5 3 10 1 6 3 11 1 7 4 18 ar 8 4 20 ar 9 5 7 1 10 5 8 1 11 5 9 1 12 6 7 1 13 6 12 1 14 8 10 1 15 8 13 1 16 9 11 1 17 12 14 1 18 13 15 2 19 14 16 ar 20 14 17 ar 21 16 18 ar 22 16 19 ar 23 17 20 ar 24 18 21 ar 25 19 22 ar 26 21 23 ar 27 22 23 ar 28 1 25 1 29 3 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 24 49 1 @MOLECULE FDBD00766 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.6990 0.3331 -0.3064 S.O2 1 UNK 0.0326 2 O 1.1605 -2.0306 -0.1297 O.2 1 UNK -0.3543 3 O1 -2.1144 1.4984 -0.9422 O.2 1 UNK -0.1581 4 O2 -3.0173 -0.8583 -1.0699 O.2 1 UNK -0.1581 5 N -0.1601 -1.9169 0.2874 N.ar 1 UNK -0.0803 6 N1 -4.0768 0.8133 0.5733 N.3 1 UNK -0.2077 7 C -1.6432 -0.1438 1.0348 C.3 1 UNK 0.1272 8 C1 -0.3334 -0.6198 0.5590 C.ar 1 UNK 0.1137 9 C2 0.8337 0.1358 0.3350 C.ar 1 UNK 0.0459 10 C3 1.7510 -0.8047 -0.1001 C.ar 1 UNK 0.1675 11 C4 1.2312 1.4766 0.4420 C.ar 1 UNK -0.0491 12 C5 3.0671 -0.5145 -0.4473 C.ar 1 UNK -0.0161 13 C6 2.5508 1.8052 0.1002 C.ar 1 UNK -0.0609 14 C7 3.4499 0.8263 -0.3359 C.ar 1 UNK -0.0582 15 H -4.8012 1.1257 -0.0733 H 1 UNK 0.1439 16 H1 -3.8295 1.5776 1.2019 H 1 UNK 0.1439 17 H2 -2.1173 -0.9288 1.5862 H 1 UNK 0.0582 18 H3 -1.4803 0.7158 1.6508 H 1 UNK 0.0582 19 H4 0.5706 2.2014 0.7635 H 1 UNK 0.0625 20 H5 3.7217 -1.2451 -0.7679 H 1 UNK 0.0655 21 H6 2.8640 2.7859 0.1716 H 1 UNK 0.0618 22 H7 4.4148 1.0987 -0.5803 H 1 UNK 0.0619 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 7 1 5 2 5 ar 6 2 10 ar 7 5 8 ar 8 7 8 1 9 8 9 ar 10 9 10 ar 11 9 11 ar 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 13 14 ar 16 6 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 @MOLECULE FDBD00767 74 76 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.5697 -1.5654 0.3937 O.3 1 UNK -0.3885 2 O1 8.6295 -0.4524 -0.9561 O.3 1 UNK -0.3914 3 O2 4.8298 -2.4501 -1.3976 O.3 1 UNK -0.3914 4 C -0.4594 1.4168 -0.1107 C.3 1 UNK -0.0222 5 C1 -1.8404 1.0276 0.4704 C.3 1 UNK -0.0291 6 C2 0.4424 1.0133 1.0820 C.3 1 UNK -0.0139 7 C3 -1.5788 -0.3185 1.1847 C.3 1 UNK -0.0486 8 C4 -0.0628 -0.3836 1.4481 C.3 1 UNK -0.0457 9 C5 -0.2812 2.9269 -0.3685 C.3 1 UNK -0.0465 10 C6 -2.9968 0.9599 -0.5167 C.3 1 UNK -0.0224 11 C7 1.8916 1.2978 0.7937 C.2 1 UNK -0.0659 12 C8 -0.1479 0.6274 -1.4082 C.3 1 UNK -0.0587 13 C9 1.1933 3.2914 -0.6197 C.3 1 UNK -0.0488 14 C10 2.1456 2.7539 0.4609 C.3 1 UNK -0.0312 15 C11 -3.2145 2.3145 -1.1948 C.3 1 UNK -0.0587 16 C12 -4.2622 0.5258 0.1827 C.2 1 UNK -0.0845 17 C13 2.8768 0.3899 0.8254 C.2 1 UNK -0.0623 18 C14 -4.9442 -0.5869 -0.1300 C.2 1 UNK -0.0821 19 C15 4.2553 0.7092 0.5492 C.2 1 UNK -0.0624 20 C16 -6.2091 -1.0215 0.5747 C.3 1 UNK 0.0026 21 C17 5.2414 -0.1988 0.5808 C.2 1 UNK -0.0647 22 C18 -7.4457 -1.1061 -0.3712 C.3 1 UNK 0.0665 23 C19 6.6734 0.1582 0.2888 C.3 1 UNK -0.0051 24 C20 4.9906 -1.6556 0.8855 C.3 1 UNK -0.0051 25 C21 -5.9356 -2.3349 1.3220 C.3 1 UNK -0.0563 26 C22 7.2398 -0.7324 -0.8182 C.3 1 UNK 0.0613 27 C23 5.5890 -2.5639 -0.1948 C.3 1 UNK 0.0613 28 C24 7.0490 -2.2194 -0.4956 C.3 1 UNK -0.0001 29 C25 -7.2764 -2.0963 -1.5286 C.3 1 UNK -0.0358 30 C26 -7.8228 0.2731 -0.9318 C.3 1 UNK -0.0358 31 H -8.3716 -2.4384 0.7673 H 1 UNK 0.2102 32 H1 8.7511 0.4881 -1.1602 H 1 UNK 0.2098 33 H2 3.9020 -2.6670 -1.2160 H 1 UNK 0.2098 34 H3 -2.1909 1.7991 1.1237 H 1 UNK 0.0312 35 H4 0.3794 1.5901 1.9810 H 1 UNK 0.0351 36 H5 -1.8813 -1.1334 0.5608 H 1 UNK 0.0268 37 H6 -2.1343 -0.3881 2.0966 H 1 UNK 0.0268 38 H7 0.1345 -0.6009 2.4771 H 1 UNK 0.0271 39 H8 0.4185 -1.1544 0.8832 H 1 UNK 0.0271 40 H9 -0.6316 3.4682 0.4854 H 1 UNK 0.0271 41 H10 -0.8421 3.1846 -1.2425 H 1 UNK 0.0271 42 H11 -2.7491 0.2390 -1.2676 H 1 UNK 0.0343 43 H12 -0.2721 -0.4198 -1.2271 H 1 UNK 0.0235 44 H13 0.8606 0.8201 -1.7095 H 1 UNK 0.0235 45 H14 -0.8171 0.9371 -2.1835 H 1 UNK 0.0235 46 H15 1.2794 4.3575 -0.6483 H 1 UNK 0.0268 47 H16 1.4780 2.8387 -1.5464 H 1 UNK 0.0268 48 H17 3.1517 2.8544 0.1109 H 1 UNK 0.0310 49 H18 1.9772 3.3227 1.3514 H 1 UNK 0.0310 50 H19 -3.4634 3.0473 -0.4559 H 1 UNK 0.0235 51 H20 -4.0137 2.2351 -1.9018 H 1 UNK 0.0235 52 H21 -2.3186 2.6082 -1.7007 H 1 UNK 0.0235 53 H22 -4.6238 1.1192 0.9457 H 1 UNK 0.0572 54 H23 2.6368 -0.5862 1.0591 H 1 UNK 0.0617 55 H24 -4.5849 -1.1794 -0.8948 H 1 UNK 0.0573 56 H25 4.4951 1.6854 0.3155 H 1 UNK 0.0617 57 H26 -6.4777 -0.2677 1.2850 H 1 UNK 0.0368 58 H27 7.2557 0.0273 1.1769 H 1 UNK 0.0335 59 H28 6.7137 1.1769 -0.0360 H 1 UNK 0.0335 60 H29 3.9352 -1.8239 0.9365 H 1 UNK 0.0335 61 H30 5.4579 -1.8897 1.8192 H 1 UNK 0.0335 62 H31 -5.6659 -3.0955 0.6194 H 1 UNK 0.0236 63 H32 -6.8161 -2.6342 1.8512 H 1 UNK 0.0236 64 H33 -5.1342 -2.1901 2.0161 H 1 UNK 0.0236 65 H34 6.7170 -0.5250 -1.7284 H 1 UNK 0.0597 66 H35 5.5534 -3.5658 0.1791 H 1 UNK 0.0597 67 H36 7.6440 -2.4655 0.3590 H 1 UNK 0.0315 68 H37 7.3486 -2.7825 -1.3547 H 1 UNK 0.0315 69 H38 -7.0136 -3.0579 -1.1398 H 1 UNK 0.0257 70 H39 -6.5022 -1.7521 -2.1821 H 1 UNK 0.0257 71 H40 -8.1952 -2.1702 -2.0720 H 1 UNK 0.0257 72 H41 -7.9414 0.9658 -0.1249 H 1 UNK 0.0257 73 H42 -8.7413 0.1981 -1.4755 H 1 UNK 0.0257 74 H43 -7.0484 0.6163 -1.5856 H 1 UNK 0.0257 @BOND 1 1 22 1 2 2 26 1 3 3 27 1 4 4 5 1 5 4 6 1 6 4 9 1 7 4 12 1 8 5 7 1 9 5 10 1 10 6 8 1 11 6 11 1 12 7 8 1 13 9 13 1 14 10 15 1 15 10 16 1 16 11 14 1 17 11 17 2 18 13 14 1 19 16 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 25 1 25 21 23 1 26 21 24 1 27 22 29 1 28 22 30 1 29 23 26 1 30 24 27 1 31 26 28 1 32 27 28 1 33 1 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 12 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 18 55 1 58 19 56 1 59 20 57 1 60 23 58 1 61 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H1 -3.7739 -2.2630 -0.7149 H 1 UNK 0.1708 19 H2 1.0488 -1.0940 -0.9724 H 1 UNK 0.0563 20 H3 0.8653 0.6679 -0.9467 H 1 UNK 0.0563 21 H4 0.2909 -1.1470 1.3507 H 1 UNK 0.1049 22 H5 0.0480 0.6114 1.2585 H 1 UNK 0.1049 23 H6 3.4067 0.9153 -1.7887 H 1 UNK 0.0497 24 H7 3.6048 -0.8355 -1.7598 H 1 UNK 0.0497 25 H8 5.3322 1.1405 -0.3207 H 1 UNK 0.0245 26 H9 5.7614 0.2750 -1.7766 H 1 UNK 0.0245 27 H10 5.5142 -0.5969 -0.2828 H 1 UNK 0.0245 28 H11 -4.1948 0.2576 -0.8218 H 1 UNK 0.0895 29 H12 -0.2301 -2.8132 0.5751 H 1 UNK 0.0353 30 H13 -1.1633 -3.5404 -0.7107 H 1 UNK 0.0353 31 H14 -1.7646 -3.5699 0.9296 H 1 UNK 0.0353 @BOND 1 1 2 2 2 1 3 2 3 1 9 1 4 1 11 1 5 4 8 1 6 5 8 2 7 6 10 1 8 6 12 1 9 6 13 1 10 7 12 1 11 7 15 1 12 8 13 1 13 9 10 1 14 11 14 1 15 12 16 1 16 13 15 1 17 4 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 14 25 1 26 14 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 @MOLECULE FDBD00769 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6942 1.4795 0.9704 O.2 1 UNK -0.2754 2 O1 -4.5513 -1.4918 -0.0092 O.3 1 UNK -0.4916 3 O2 -5.8819 2.3214 -0.6690 O.co2 1 UNK -0.5445 4 O3 -6.6865 0.2382 -0.2455 O.co2 1 UNK -0.5445 5 N 2.8219 0.9446 -1.5513 N.pl3 1 UNK -0.3296 6 N1 1.2018 -0.7222 1.5011 N.am 1 UNK -0.3081 7 C 4.2868 1.0487 -1.6113 C.3 1 UNK 0.0122 8 C1 2.0674 2.1489 -1.9170 C.3 1 UNK 0.0122 9 C2 4.7729 2.2475 -0.7998 C.3 1 UNK -0.0372 10 C3 2.5530 3.3527 -1.1110 C.3 1 UNK -0.0372 11 C4 4.0626 3.5290 -1.2190 C.3 1 UNK -0.0502 12 C5 2.3960 -0.8236 0.6876 C.3 1 UNK 0.0503 13 C6 2.2554 -0.3164 -1.7733 C.ar 1 UNK 0.0347 14 C7 2.0318 -1.2020 -0.7328 C.ar 1 UNK -0.0062 15 C8 3.3941 -1.7918 1.3545 C.3 1 UNK -0.0279 16 C9 3.8481 -1.3971 2.7756 C.3 1 UNK -0.0447 17 C10 1.9105 -0.6893 -3.0724 C.ar 1 UNK -0.0403 18 C11 1.4733 -2.4502 -0.9534 C.ar 1 UNK -0.0550 19 C12 4.4676 0.0003 2.8232 C.3 1 UNK -0.0626 20 C13 4.8564 -2.4245 3.2981 C.3 1 UNK -0.0626 21 C14 1.3472 -1.9426 -3.3120 C.ar 1 UNK -0.0600 22 C15 1.1285 -2.8231 -2.2525 C.ar 1 UNK -0.0613 23 C16 0.4465 0.4370 1.5709 C.2 1 UNK 0.2178 24 C17 -0.7478 0.2635 2.4894 C.3 1 UNK 0.0492 25 C18 -2.0685 0.4689 1.7960 C.ar 1 UNK -0.0351 26 C19 -2.7071 -0.6137 1.2080 C.ar 1 UNK -0.0157 27 C20 -2.6279 1.7382 1.7550 C.ar 1 UNK -0.0573 28 C21 -3.9306 -0.4234 0.5658 C.ar 1 UNK 0.1296 29 C22 -3.8514 1.9286 1.1126 C.ar 1 UNK -0.0491 30 C23 -4.5026 0.8479 0.5179 C.ar 1 UNK 0.0390 31 C24 -5.7789 1.0689 -0.1477 C.2 1 UNK 0.0752 32 C25 -3.8425 -2.1742 -1.0412 C.3 1 UNK 0.0868 33 C26 -4.8389 -2.7780 -2.0077 C.3 1 UNK -0.0307 34 H 0.9163 -1.5061 2.0238 H 1 UNK 0.1493 35 H1 4.5896 1.1677 -2.6306 H 1 UNK 0.0464 36 H2 4.7136 0.1576 -1.2006 H 1 UNK 0.0464 37 H3 1.0287 1.9875 -1.7169 H 1 UNK 0.0464 38 H4 2.2172 2.3472 -2.9577 H 1 UNK 0.0464 39 H5 5.8252 2.3672 -0.9522 H 1 UNK 0.0280 40 H6 4.5564 2.0651 0.2321 H 1 UNK 0.0280 41 H7 2.2929 3.2099 -0.0830 H 1 UNK 0.0280 42 H8 2.0848 4.2302 -1.5057 H 1 UNK 0.0280 43 H9 4.3199 3.7609 -2.2314 H 1 UNK 0.0266 44 H10 4.3684 4.3253 -0.5730 H 1 UNK 0.0266 45 H11 2.8866 0.1250 0.6217 H 1 UNK 0.0549 46 H12 4.2638 -1.8490 0.7338 H 1 UNK 0.0289 47 H13 2.8780 -2.7235 1.4573 H 1 UNK 0.0289 48 H14 2.9770 -1.3825 3.3968 H 1 UNK 0.0296 49 H15 2.0721 -0.0378 -3.8563 H 1 UNK 0.0636 50 H16 1.3140 -3.0971 -0.1653 H 1 UNK 0.0621 51 H17 5.3447 0.0227 2.2107 H 1 UNK 0.0232 52 H18 4.7311 0.2394 3.8323 H 1 UNK 0.0232 53 H19 3.7605 0.7165 2.4599 H 1 UNK 0.0232 54 H20 5.7211 -2.4280 2.6679 H 1 UNK 0.0232 55 H21 4.4091 -3.3965 3.2953 H 1 UNK 0.0232 56 H22 5.1434 -2.1669 4.2962 H 1 UNK 0.0232 57 H23 1.0922 -2.2185 -4.2732 H 1 UNK 0.0618 58 H24 0.7116 -3.7504 -2.4298 H 1 UNK 0.0618 59 H25 -0.6689 0.9730 3.2864 H 1 UNK 0.0407 60 H26 -0.7302 -0.7458 2.8442 H 1 UNK 0.0407 61 H27 -2.2801 -1.5525 1.2456 H 1 UNK 0.0657 62 H28 -2.1426 2.5349 2.1963 H 1 UNK 0.0621 63 H29 -4.2748 2.8691 1.0773 H 1 UNK 0.0625 64 H30 -3.2435 -2.9501 -0.6123 H 1 UNK 0.0694 65 H31 -3.2077 -1.4862 -1.5595 H 1 UNK 0.0694 66 H32 -5.4712 -3.4651 -1.4852 H 1 UNK 0.0262 67 H33 -4.3145 -3.2953 -2.7838 H 1 UNK 0.0262 68 H34 -5.4353 -2.0004 -2.4373 H 1 UNK 0.0262 @BOND 1 1 23 2 2 2 28 1 3 2 32 1 4 3 31 ar 5 4 31 ar 6 5 7 1 7 5 8 1 8 5 13 1 9 6 12 1 10 6 23 am 11 7 9 1 12 8 10 1 13 9 11 1 14 10 11 1 15 12 14 1 16 12 15 1 17 13 14 ar 18 13 17 ar 19 14 18 ar 20 15 16 1 21 16 19 1 22 16 20 1 23 17 21 ar 24 18 22 ar 25 21 22 ar 26 23 24 1 27 24 25 1 28 25 26 ar 29 25 27 ar 30 26 28 ar 31 27 29 ar 32 28 30 ar 33 29 30 ar 34 30 31 1 35 32 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 19 52 1 55 19 53 1 56 20 54 1 57 20 55 1 58 20 56 1 59 21 57 1 60 22 58 1 61 24 59 1 62 24 60 1 63 26 61 1 64 27 62 1 65 29 63 1 66 32 64 1 67 32 65 1 68 33 66 1 69 33 67 1 70 33 68 1 @MOLECULE FDBD00770 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.9506 1.9319 -0.2039 O.3 1 UNK -0.4643 2 O1 -1.9545 1.5324 1.8418 O.2 1 UNK -0.2498 3 N 0.7107 -0.8269 0.3013 N.4 1 UNK 0.2355 4 N1 8.4556 0.4029 0.2346 N.pl3 1 UNK -0.3580 5 C -2.2160 -0.2609 0.2330 C.3 1 UNK 0.1021 6 C1 -1.2935 -0.2293 -1.0125 C.3 1 UNK 0.0075 7 C2 -1.5313 -1.1367 1.3135 C.3 1 UNK 0.0075 8 C3 0.1641 0.1124 -0.6824 C.3 1 UNK -0.0306 9 C4 -0.0583 -0.7792 1.5478 C.3 1 UNK -0.0306 10 C5 -3.6375 -0.7742 -0.0517 C.ar 1 UNK -0.0302 11 C6 2.1215 -0.5379 0.5577 C.3 1 UNK -0.0278 12 C7 -2.3442 1.1609 0.7430 C.2 1 UNK 0.3181 13 C8 2.9425 -0.6313 -0.7289 C.3 1 UNK 0.0127 14 C9 -3.9833 -1.1775 -1.3387 C.ar 1 UNK -0.0575 15 C10 -4.5717 -0.8325 0.9791 C.ar 1 UNK -0.0575 16 C11 4.4034 -0.3573 -0.4745 C.ar 1 UNK -0.0422 17 C12 -5.2727 -1.6428 -1.5967 C.ar 1 UNK -0.0615 18 C13 -5.8611 -1.2979 0.7210 C.ar 1 UNK -0.0615 19 C14 -6.2116 -1.7030 -0.5668 C.ar 1 UNK -0.0617 20 C15 -3.1368 3.3063 0.1490 C.3 1 UNK 0.0897 21 C16 4.8775 0.9426 -0.5620 C.ar 1 UNK -0.0567 22 C17 5.2480 -1.4100 -0.1560 C.ar 1 UNK -0.0567 23 C18 -3.8173 4.0222 -0.9983 C.3 1 UNK -0.0306 24 C19 6.2287 1.1961 -0.3256 C.ar 1 UNK -0.0408 25 C20 6.5992 -1.1566 0.0805 C.ar 1 UNK -0.0408 26 C21 7.0895 0.1466 -0.0043 C.ar 1 UNK 0.0246 27 H 0.6384 -1.7691 -0.0826 H 1 UNK 0.2033 28 H1 8.8017 1.3226 0.1748 H 1 UNK 0.1423 29 H2 9.0631 -0.3379 0.4612 H 1 UNK 0.1423 30 H3 -1.6683 0.5060 -1.6935 H 1 UNK 0.0331 31 H4 -1.2995 -1.2124 -1.4349 H 1 UNK 0.0331 32 H5 -1.5866 -2.1598 1.0051 H 1 UNK 0.0331 33 H6 -2.0478 -0.9618 2.2341 H 1 UNK 0.0331 34 H7 0.7476 0.0611 -1.5779 H 1 UNK 0.0815 35 H8 0.1994 1.0991 -0.2699 H 1 UNK 0.0815 36 H9 -0.0007 0.2089 1.9543 H 1 UNK 0.0815 37 H10 0.3571 -1.4949 2.2261 H 1 UNK 0.0815 38 H11 2.5002 -1.2443 1.2665 H 1 UNK 0.0818 39 H12 2.2013 0.4577 0.9415 H 1 UNK 0.0818 40 H13 2.5715 0.0861 -1.4308 H 1 UNK 0.0365 41 H14 2.8499 -1.6252 -1.1144 H 1 UNK 0.0365 42 H15 -3.2876 -1.1323 -2.0996 H 1 UNK 0.0621 43 H16 -4.3109 -0.5322 1.9314 H 1 UNK 0.0621 44 H17 -5.5321 -1.9425 -2.5495 H 1 UNK 0.0618 45 H18 -6.5557 -1.3425 1.4829 H 1 UNK 0.0618 46 H19 -7.1656 -2.0473 -0.7577 H 1 UNK 0.0618 47 H20 -2.1866 3.7592 0.3413 H 1 UNK 0.0694 48 H21 -3.7429 3.3748 1.0281 H 1 UNK 0.0694 49 H22 4.2366 1.7157 -0.7999 H 1 UNK 0.0621 50 H23 4.8802 -2.3723 -0.0945 H 1 UNK 0.0621 51 H24 -3.2078 3.9511 -1.8748 H 1 UNK 0.0262 52 H25 -3.9569 5.0520 -0.7435 H 1 UNK 0.0262 53 H26 -4.7682 3.5695 -1.1874 H 1 UNK 0.0262 54 H27 6.5915 2.1602 -0.3884 H 1 UNK 0.0636 55 H28 7.2360 -1.9331 0.3182 H 1 UNK 0.0636 @BOND 1 1 12 1 2 1 20 1 3 2 12 2 4 3 8 1 5 3 9 1 6 3 11 1 7 4 26 1 8 5 6 1 9 5 7 1 10 5 10 1 11 5 12 1 12 6 8 1 13 7 9 1 14 10 14 ar 15 10 15 ar 16 11 13 1 17 13 16 1 18 14 17 ar 19 15 18 ar 20 16 21 ar 21 16 22 ar 22 17 19 ar 23 18 19 ar 24 20 23 1 25 21 24 ar 26 22 25 ar 27 24 26 ar 28 25 26 ar 29 3 27 1 30 4 28 1 31 4 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 11 38 1 41 11 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 17 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE FDBD00771 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9028 -1.0354 -0.4766 N.pl3 1 UNK -0.1101 2 N1 -2.8847 0.0283 -0.5677 N.pl3 1 UNK -0.0038 3 N2 -2.7111 -1.8493 0.8657 N.pl3 1 UNK -0.2860 4 N3 -3.6276 2.2338 -0.4168 N.pl3 1 UNK -0.2888 5 N4 -2.1929 1.5019 1.2024 N.pl3 1 UNK -0.2888 6 C 1.3411 -1.9938 -0.5969 C.3 1 UNK 0.0066 7 C1 2.0356 -0.6896 -0.2910 C.ar 1 UNK -0.0443 8 C2 -0.0437 -2.0941 0.0367 C.3 1 UNK 0.1088 9 C3 1.8606 0.3902 -1.1426 C.ar 1 UNK -0.0585 10 C4 2.8369 -0.5938 0.8362 C.ar 1 UNK -0.0585 11 C5 2.5029 1.5957 -0.8599 C.ar 1 UNK -0.0615 12 C6 3.4790 0.6118 1.1191 C.ar 1 UNK -0.0615 13 C7 3.3119 1.7066 0.2710 C.ar 1 UNK -0.0617 14 C8 -2.1200 -0.9908 -0.0358 C.cat 1 UNK 0.4249 15 C9 -2.8852 1.1784 0.0564 C.cat 1 UNK 0.3873 16 H -2.1888 -2.5847 1.2603 H 1 UNK 0.2548 17 H1 -3.6556 -1.7273 1.1151 H 1 UNK 0.2548 18 H2 -4.1685 2.1286 -1.2327 H 1 UNK 0.2547 19 H3 -3.6185 3.0950 0.0601 H 1 UNK 0.2547 20 H4 -1.6229 0.8288 1.6397 H 1 UNK 0.2547 21 H5 -2.2681 2.4062 1.5842 H 1 UNK 0.2547 22 H6 1.9444 -2.7964 -0.2271 H 1 UNK 0.0345 23 H7 1.2126 -2.0472 -1.6578 H 1 UNK 0.0345 24 H8 -0.4735 -3.0452 -0.1991 H 1 UNK 0.0696 25 H9 0.0466 -1.9905 1.0978 H 1 UNK 0.0696 26 H10 1.2608 0.3030 -1.9778 H 1 UNK 0.0620 27 H11 2.9572 -1.4069 1.4602 H 1 UNK 0.0620 28 H12 2.3796 2.4056 -1.4875 H 1 UNK 0.0618 29 H13 4.0776 0.6938 1.9558 H 1 UNK 0.0618 30 H14 3.7868 2.5986 0.4802 H 1 UNK 0.0618 @BOND 1 1 8 1 2 1 14 2 3 2 14 1 4 2 15 2 5 3 14 1 6 4 15 1 7 5 15 1 8 6 7 1 9 6 8 1 10 7 9 ar 11 7 10 ar 12 9 11 ar 13 10 12 ar 14 11 13 ar 15 12 13 ar 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 13 30 1 @MOLECULE FDBD00772 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.7385 0.0003 -0.0001 N.4 1 UNK 0.2229 2 C 1.2768 -0.0029 0.0053 C.3 1 UNK -0.0127 3 C1 -0.7870 -0.7575 -1.2444 C.3 1 UNK -0.0352 4 C2 -0.7955 -0.6961 1.2763 C.3 1 UNK -0.0352 5 C3 -0.7876 1.4563 -0.0372 C.3 1 UNK -0.0352 6 C4 0.7526 -0.7582 -1.2357 C.3 1 UNK -0.0041 7 C5 0.7442 -0.6971 1.2780 C.3 1 UNK -0.0041 8 C6 0.7520 1.4502 -0.0318 C.3 1 UNK -0.0041 9 C7 -1.3007 -1.4458 0.0317 C.3 1 UNK -0.0469 10 C8 -1.2925 0.6949 -1.2747 C.3 1 UNK -0.0469 11 C9 -1.3009 0.7560 1.2325 C.3 1 UNK -0.0469 12 H 3.0807 -0.9603 0.0244 H 1 UNK 0.1999 13 H1 3.0804 0.5041 0.8183 H 1 UNK 0.1999 14 H2 3.0744 0.4594 -0.8468 H 1 UNK 0.1999 15 H3 -1.1435 -1.2820 -2.1062 H 1 UNK 0.0303 16 H4 -1.1580 -1.1780 2.1602 H 1 UNK 0.0303 17 H5 -1.1448 2.4646 -0.0630 H 1 UNK 0.0303 18 H6 1.1059 -1.7679 -1.2108 H 1 UNK 0.0325 19 H7 1.1080 -0.2697 -2.1189 H 1 UNK 0.0325 20 H8 1.0975 -0.1728 2.1413 H 1 UNK 0.0325 21 H9 1.0937 -1.7082 1.2977 H 1 UNK 0.0325 22 H10 1.1110 1.9337 -0.9162 H 1 UNK 0.0325 23 H11 1.1014 1.9711 0.8351 H 1 UNK 0.0325 24 H12 -0.9449 -2.4546 0.0575 H 1 UNK 0.0271 25 H13 -2.3707 -1.4372 0.0279 H 1 UNK 0.0271 26 H14 -2.3625 0.6972 -1.2794 H 1 UNK 0.0271 27 H15 -0.9235 1.1758 -2.1564 H 1 UNK 0.0271 28 H16 -0.9451 1.2807 2.0945 H 1 UNK 0.0271 29 H17 -2.3709 0.7543 1.2232 H 1 UNK 0.0271 @BOND 1 1 2 1 2 2 6 1 3 2 7 1 4 2 8 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 7 1 9 4 9 1 10 4 11 1 11 5 8 1 12 5 10 1 13 5 11 1 14 1 12 1 15 1 13 1 16 1 14 1 17 3 15 1 18 4 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 @MOLECULE FDBD00773 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2301 1.6554 -0.2213 O.3 1 UNK -0.3887 2 O1 -2.6598 1.6655 -0.1573 O.2 1 UNK -0.3916 3 O2 -0.6054 2.2340 0.3674 O.2 1 UNK -0.1241 4 N 0.2076 -0.4284 0.2301 N.4 1 UNK -0.1570 5 N1 -0.9747 -2.2460 -0.2496 N.4 1 UNK -0.3051 6 N2 -1.4573 1.3468 0.0717 N.4 1 UNK 0.0737 7 C 1.3441 0.3929 0.5835 C.3 1 UNK 0.1772 8 C1 0.2145 -1.7861 0.0699 C.3 1 UNK 0.2568 9 C2 -1.0672 0.0050 -0.0020 C.3 1 UNK 0.3721 10 C3 2.1070 0.8894 -0.6372 C.3 1 UNK 0.1036 11 C4 -1.7784 -1.1345 -0.2962 C.3 1 UNK 0.1038 12 C5 1.4394 -2.5939 0.2409 C.3 1 UNK 0.0387 13 H 3.7136 1.9700 -1.0011 H 1 UNK 0.2097 14 H1 -2.9240 2.5632 -0.1087 H 1 UNK 0.3294 15 H2 -1.2320 -3.1812 -0.4182 H 1 UNK 0.1708 16 H3 2.0085 -0.1843 1.1920 H 1 UNK 0.1056 17 H4 0.9754 1.2501 1.1072 H 1 UNK 0.1056 18 H5 2.4413 0.0516 -1.2127 H 1 UNK 0.0621 19 H6 1.4623 1.5007 -1.2336 H 1 UNK 0.0621 20 H7 -2.7851 -1.1517 -0.5225 H 1 UNK 0.0895 21 H8 2.2560 -1.9530 0.5004 H 1 UNK 0.0353 22 H9 1.6619 -3.1024 -0.6739 H 1 UNK 0.0353 23 H10 1.2876 -3.3114 1.0200 H 1 UNK 0.0353 @BOND 1 1 10 1 2 2 6 1 3 3 6 2 4 4 7 1 5 4 8 1 6 4 9 1 7 5 8 1 8 5 11 1 9 6 9 1 10 7 10 1 11 8 12 1 12 9 11 1 13 1 13 1 14 2 14 1 15 5 15 1 16 7 16 1 17 7 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD00774 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0191 -2.6709 -0.5130 O.3 1 UNK -0.3908 2 O1 4.1470 1.8261 0.8402 O.2 1 UNK -0.2970 3 O2 -0.7521 -4.5658 -0.7371 O.3 1 UNK -0.3878 4 O3 -3.0274 1.3856 -2.4518 O.co2 1 UNK -0.5498 5 O4 -0.7944 1.0297 -2.2638 O.co2 1 UNK -0.5498 6 C 2.2990 -1.1145 0.1831 C.3 1 UNK 0.0134 7 C1 2.2351 0.4108 0.3557 C.3 1 UNK 0.0296 8 C2 3.5621 -1.3359 -0.6598 C.3 1 UNK 0.0688 9 C3 4.5821 -0.3549 -0.0861 C.3 1 UNK 0.0327 10 C4 3.7077 0.7602 0.4264 C.2 1 UNK 0.1398 11 C5 1.4737 0.8455 1.5957 C.3 1 UNK -0.0246 12 C6 1.0678 -1.6733 -0.4551 C.2 1 UNK -0.0793 13 C7 0.2893 -2.6053 0.1139 C.2 1 UNK -0.0595 14 C8 1.4303 2.3219 1.8873 C.2 1 UNK -0.0873 15 C9 -0.9469 -3.1652 -0.5321 C.3 1 UNK 0.0734 16 C10 -2.2022 -2.9973 0.3349 C.3 1 UNK -0.0232 17 C11 -2.7616 -1.5717 0.3180 C.3 1 UNK -0.0504 18 C12 0.5427 3.2126 1.4193 C.2 1 UNK -0.0879 19 C13 -3.9674 -1.3814 1.2439 C.3 1 UNK -0.0532 20 C14 -0.5862 2.8553 0.4969 C.3 1 UNK -0.0344 21 C15 -4.5721 0.0215 1.1766 C.3 1 UNK -0.0559 22 C16 -0.5354 3.5864 -0.8518 C.3 1 UNK -0.0445 23 C17 -1.6960 3.2416 -1.7901 C.3 1 UNK -0.0129 24 C18 -5.7570 0.1601 2.1208 C.3 1 UNK -0.0653 25 C19 -1.7572 1.7787 -2.1722 C.2 1 UNK 0.0418 26 H 3.3608 -3.2804 -0.8818 H 1 UNK 0.2098 27 H1 0.0368 -4.7059 -1.2838 H 1 UNK 0.2102 28 H2 2.3445 -1.6294 1.1199 H 1 UNK 0.0375 29 H3 1.7010 0.9072 -0.4274 H 1 UNK 0.0387 30 H4 3.3925 -1.1791 -1.7046 H 1 UNK 0.0603 31 H5 5.2510 -0.0047 -0.8443 H 1 UNK 0.0367 32 H6 5.2114 -0.7840 0.6655 H 1 UNK 0.0367 33 H7 1.9250 0.3631 2.4375 H 1 UNK 0.0314 34 H8 0.4571 0.5686 1.4094 H 1 UNK 0.0314 35 H9 0.8015 -1.3212 -1.3879 H 1 UNK 0.0574 36 H10 0.5537 -2.9576 1.0472 H 1 UNK 0.0594 37 H11 2.1626 2.6886 2.5152 H 1 UNK 0.0569 38 H12 -1.0983 -2.6301 -1.4462 H 1 UNK 0.0637 39 H13 -1.9552 -3.2536 1.3440 H 1 UNK 0.0293 40 H14 -2.9563 -3.6393 -0.0702 H 1 UNK 0.0293 41 H15 -3.0611 -1.3365 -0.6819 H 1 UNK 0.0266 42 H16 -1.9866 -0.9236 0.6705 H 1 UNK 0.0266 43 H17 0.6417 4.1980 1.7096 H 1 UNK 0.0569 44 H18 -3.6546 -1.5676 2.2501 H 1 UNK 0.0265 45 H19 -4.7236 -2.0661 0.9210 H 1 UNK 0.0265 46 H20 -1.5084 3.1017 0.9803 H 1 UNK 0.0307 47 H21 -0.5013 1.8091 0.2891 H 1 UNK 0.0307 48 H22 -4.9000 0.2118 0.1760 H 1 UNK 0.0263 49 H23 -3.8225 0.7262 1.4706 H 1 UNK 0.0263 50 H24 0.3808 3.3281 -1.3405 H 1 UNK 0.0272 51 H25 -0.6080 4.6328 -0.6402 H 1 UNK 0.0272 52 H26 -1.5904 3.8199 -2.6842 H 1 UNK 0.0325 53 H27 -2.6001 3.4646 -1.2631 H 1 UNK 0.0325 54 H28 -6.5186 -0.5380 1.8422 H 1 UNK 0.0230 55 H29 -6.1461 1.1551 2.0612 H 1 UNK 0.0230 56 H30 -5.4397 -0.0393 3.1230 H 1 UNK 0.0230 @BOND 1 1 8 1 2 2 10 2 3 3 15 1 4 4 25 ar 5 5 25 ar 6 6 7 1 7 6 8 1 8 6 12 1 9 7 10 1 10 7 11 1 11 8 9 1 12 9 10 1 13 11 14 1 14 12 13 2 15 13 15 1 16 14 18 2 17 15 16 1 18 16 17 1 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 24 1 24 22 23 1 25 23 25 1 26 1 26 1 27 3 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 11 33 1 34 11 34 1 35 12 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 17 42 1 43 18 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 21 48 1 49 21 49 1 50 22 50 1 51 22 51 1 52 23 52 1 53 23 53 1 54 24 54 1 55 24 55 1 56 24 56 1 @MOLECULE FDBD00775 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4729 0.1518 -0.9855 S.O2 1 UNK 0.0321 2 O 2.7432 -0.9587 -1.8793 O.2 1 UNK -0.1580 3 O1 1.5146 1.1823 -1.3389 O.2 1 UNK -0.1580 4 N 3.9401 0.8806 -0.5372 N.3 1 UNK -0.1811 5 N1 -3.0381 -2.9373 -0.0848 N.4 1 UNK 0.2296 6 N2 -4.2816 2.7863 -0.0568 N.4 1 UNK 0.2309 7 C 3.9070 1.9420 0.5114 C.3 1 UNK 0.0202 8 C1 5.1041 -0.0091 -0.2724 C.3 1 UNK 0.0202 9 C2 5.0185 1.5736 1.4849 C.3 1 UNK -0.0374 10 C3 6.0116 0.8282 0.6150 C.3 1 UNK -0.0374 11 C4 1.9849 -0.5242 0.5831 C.3 1 UNK 0.0848 12 C5 0.6763 -1.2264 0.3898 C.3 1 UNK -0.0195 13 C6 -1.7417 -1.1819 0.3795 C.3 1 UNK 0.0101 14 C7 -0.5140 -0.5151 0.5624 C.3 1 UNK -0.0403 15 C8 -3.1064 -0.7888 0.4686 C.3 1 UNK 0.0119 16 C9 -1.7268 -2.5342 0.0309 C.3 1 UNK -0.0193 17 C10 0.6649 -2.5734 0.0423 C.3 1 UNK -0.0436 18 C11 -3.6138 0.5555 0.8106 C.3 1 UNK -0.0044 19 C12 -0.5406 -3.2559 -0.1444 C.3 1 UNK -0.0091 20 C13 -3.8791 -1.8895 0.1780 C.3 1 UNK -0.0299 21 C14 -3.8079 1.4560 -0.4232 C.3 1 UNK -0.0320 22 C15 -4.4126 3.6311 -1.2449 C.3 1 UNK -0.0433 23 C16 -3.3756 3.4070 0.9107 C.3 1 UNK -0.0433 24 H -3.2193 -3.6897 0.5796 H 1 UNK 0.2016 25 H1 -3.2028 -3.2661 -1.0362 H 1 UNK 0.2016 26 H2 -5.2005 2.6901 0.3754 H 1 UNK 0.2028 27 H3 2.9595 1.9493 1.0085 H 1 UNK 0.0444 28 H4 4.0447 2.9189 0.0971 H 1 UNK 0.0444 29 H5 5.5990 -0.2698 -1.1845 H 1 UNK 0.0444 30 H6 4.8203 -0.9341 0.1844 H 1 UNK 0.0444 31 H7 4.6490 0.9460 2.2688 H 1 UNK 0.0278 32 H8 5.4459 2.4242 1.9736 H 1 UNK 0.0278 33 H9 6.6027 1.5055 0.0347 H 1 UNK 0.0278 34 H10 6.7176 0.2487 1.1724 H 1 UNK 0.0278 35 H11 1.8739 0.2623 1.3001 H 1 UNK 0.0518 36 H12 2.7262 -1.2063 0.9439 H 1 UNK 0.0518 37 H13 -0.1877 -1.8326 0.2140 H 1 UNK 0.0317 38 H14 -1.3966 -0.2020 0.6356 H 1 UNK 0.0360 39 H15 -0.4945 0.3010 -0.1293 H 1 UNK 0.0273 40 H16 -0.5125 -0.2615 1.6019 H 1 UNK 0.0273 41 H17 -3.4274 0.2004 0.7204 H 1 UNK 0.0359 42 H18 -1.1125 -3.3837 -0.1834 H 1 UNK 0.0853 43 H19 1.1922 -3.0921 0.8155 H 1 UNK 0.0270 44 H20 1.0883 -2.5678 -0.9404 H 1 UNK 0.0270 45 H21 -2.9150 1.0263 1.4701 H 1 UNK 0.0321 46 H22 -4.5723 0.4292 1.2692 H 1 UNK 0.0321 47 H23 -0.5418 -3.6361 -1.1446 H 1 UNK 0.0320 48 H24 -0.5562 -3.9967 0.6275 H 1 UNK 0.0320 49 H25 -4.5039 -2.1258 1.0138 H 1 UNK 0.0817 50 H26 -4.5045 -1.6928 -0.6676 H 1 UNK 0.0817 51 H27 -2.8720 1.5504 -0.9332 H 1 UNK 0.0814 52 H28 -4.5458 1.0028 -1.0517 H 1 UNK 0.0814 53 H29 -3.4558 3.7421 -1.7108 H 1 UNK 0.0777 54 H30 -4.7840 4.5931 -0.9593 H 1 UNK 0.0777 55 H31 -5.0937 3.1757 -1.9330 H 1 UNK 0.0777 56 H32 -2.4055 3.5153 0.4724 H 1 UNK 0.0777 57 H33 -3.3065 2.7894 1.7817 H 1 UNK 0.0777 58 H34 -3.7524 4.3701 1.1853 H 1 UNK 0.0777 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 11 1 5 4 7 1 6 4 8 1 7 5 16 1 8 5 20 1 9 6 21 1 10 6 22 1 11 6 23 1 12 7 9 1 13 8 10 1 14 9 10 1 15 11 12 1 16 12 14 1 17 12 17 1 18 13 14 1 19 13 15 1 20 13 16 1 21 15 18 1 22 15 20 1 23 16 19 1 24 17 19 1 25 18 21 1 26 5 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 56 22 54 1 57 22 55 1 58 23 56 1 59 23 57 1 60 23 58 1 @MOLECULE FDBD00776 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8990 -1.0750 0.0951 O.3 1 UNK -0.3273 2 O1 -0.5814 1.4127 -1.1636 O.3 1 UNK -0.3374 3 O2 -2.3367 1.5502 0.4073 O.3 1 UNK -0.3429 4 O3 1.6897 2.9160 -0.3616 O.3 1 UNK -0.3834 5 O4 3.2008 -1.0676 -1.0704 O.3 1 UNK -0.3808 6 O5 -1.8385 -1.1393 -2.0761 O.3 1 UNK -0.3551 7 O6 -3.8315 -2.0518 -0.5908 O.2 1 UNK -0.2914 8 N 1.4745 -2.6573 0.5302 N.4 1 UNK 0.2309 9 N1 4.1811 1.4123 -0.0754 N.4 1 UNK 0.2309 10 C 0.3966 -0.6128 -0.3092 C.3 1 UNK 0.1361 11 C1 0.3976 0.9155 -0.2395 C.3 1 UNK 0.1245 12 C2 1.4735 -1.1943 0.6181 C.3 1 UNK 0.0385 13 C3 1.7681 1.5064 -0.5861 C.3 1 UNK 0.1289 14 C4 2.8631 0.9000 0.3123 C.3 1 UNK 0.0381 15 C5 2.8634 -0.6398 0.2528 C.3 1 UNK 0.1449 16 C6 -1.9225 -0.5798 -0.7714 C.3 1 UNK 0.2810 17 C7 -1.9041 0.9581 -0.8241 C.3 1 UNK 0.2221 18 C8 -3.2281 -1.0681 -0.1645 C.2 1 UNK 0.1995 19 C9 -3.6702 1.1719 0.7566 C.3 1 UNK 0.0659 20 C10 -3.7132 -0.3209 1.0541 C.3 1 UNK 0.0375 21 C11 2.4830 -3.2212 1.4112 C.3 1 UNK -0.0444 22 C12 5.2098 0.9026 0.8154 C.3 1 UNK -0.0444 23 C13 -4.0759 1.9821 1.9795 C.3 1 UNK -0.0382 24 H 0.9999 3.2957 -0.9280 H 1 UNK 0.2102 25 H1 3.2007 -2.0369 -1.1067 H 1 UNK 0.2103 26 H2 -1.0150 -0.8503 -2.4995 H 1 UNK 0.2133 27 H3 1.6751 -2.9354 -0.4304 H 1 UNK 0.2015 28 H4 0.5584 -3.0047 0.8138 H 1 UNK 0.2015 29 H5 4.1718 2.4312 -0.0286 H 1 UNK 0.2015 30 H6 4.3871 1.1048 -1.0259 H 1 UNK 0.2015 31 H7 0.6127 -0.9320 -1.3074 H 1 UNK 0.0682 32 H8 0.1658 1.2078 0.7634 H 1 UNK 0.0653 33 H9 1.2485 -0.9048 1.6233 H 1 UNK 0.0905 34 H10 2.0192 1.2887 -1.6032 H 1 UNK 0.0678 35 H11 2.6490 1.1913 1.3194 H 1 UNK 0.0905 36 H12 3.5835 -1.0074 0.9537 H 1 UNK 0.0710 37 H13 -2.5977 1.2679 -1.5777 H 1 UNK 0.0971 38 H14 -4.3495 1.3671 -0.0467 H 1 UNK 0.0598 39 H15 -3.0797 -0.5408 1.8879 H 1 UNK 0.0369 40 H16 -4.7133 -0.6180 1.2914 H 1 UNK 0.0369 41 H17 3.4491 -2.8632 1.1226 H 1 UNK 0.0777 42 H18 2.4623 -4.2886 1.3400 H 1 UNK 0.0777 43 H19 2.2803 -2.9271 2.4198 H 1 UNK 0.0777 44 H20 5.0037 1.2194 1.8164 H 1 UNK 0.0777 45 H21 6.1638 1.2796 0.5112 H 1 UNK 0.0777 46 H22 5.2193 -0.1666 0.7745 H 1 UNK 0.0777 47 H23 -3.3945 1.7844 2.7804 H 1 UNK 0.0255 48 H24 -5.0660 1.7067 2.2774 H 1 UNK 0.0255 49 H25 -4.0524 3.0248 1.7404 H 1 UNK 0.0255 @BOND 1 1 10 1 2 1 16 1 3 2 11 1 4 2 17 1 5 3 17 1 6 3 19 1 7 4 13 1 8 5 15 1 9 6 16 1 10 7 18 2 11 8 12 1 12 8 21 1 13 9 14 1 14 9 22 1 15 10 11 1 16 10 12 1 17 11 13 1 18 12 15 1 19 13 14 1 20 14 15 1 21 16 17 1 22 16 18 1 23 18 20 1 24 19 20 1 25 19 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 8 27 1 30 8 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 @MOLECULE FDBD00777 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3054 -3.2801 -0.1027 S.2 1 UNK -0.0931 2 O 3.5671 -1.1778 1.6277 O.2 1 UNK -0.2911 3 N -4.1344 0.0568 0.4175 N.4 1 UNK 0.2335 4 C -1.4209 -0.0426 -0.5625 C.2 1 UNK -0.0512 5 C1 -2.3139 -1.2498 -0.6532 C.3 1 UNK 0.0097 6 C2 -2.1617 1.2645 -0.4868 C.3 1 UNK 0.0097 7 C3 -3.3824 -1.2093 0.4453 C.3 1 UNK -0.0284 8 C4 -3.2362 1.2088 0.6050 C.3 1 UNK -0.0284 9 C5 -0.0842 -0.1266 -0.5200 C.2 1 UNK -0.0097 10 C6 0.6527 1.1643 -0.4306 C.ar 1 UNK -0.0137 11 C7 0.5948 -1.4052 -0.5300 C.ar 1 UNK 0.0002 12 C8 1.5559 1.3988 0.6250 C.ar 1 UNK -0.0322 13 C9 -5.1803 0.0527 1.4401 C.3 1 UNK -0.0431 14 C10 1.7294 -1.6921 0.2154 C.ar 1 UNK 0.0626 15 C11 1.7701 0.3701 1.7042 C.3 1 UNK 0.0367 16 C12 2.4544 -0.8809 1.1881 C.2 1 UNK 0.1745 17 C13 0.4905 2.1436 -1.4262 C.ar 1 UNK -0.0537 18 C14 0.1990 -2.5209 -1.3394 C.ar 1 UNK -0.0463 19 C15 2.2662 2.6086 0.6687 C.ar 1 UNK -0.0576 20 C16 1.0396 -3.5999 -1.1978 C.ar 1 UNK -0.0231 21 C17 1.2013 3.3423 -1.3673 C.ar 1 UNK -0.0612 22 C18 2.0874 3.5749 -0.3204 C.ar 1 UNK -0.0615 23 H -4.5739 0.1438 -0.4988 H 1 UNK 0.2031 24 H1 -1.7232 -2.1345 -0.5378 H 1 UNK 0.0362 25 H2 -2.7978 -1.2521 -1.6075 H 1 UNK 0.0362 26 H3 -2.6275 1.4606 -1.4299 H 1 UNK 0.0362 27 H4 -1.4672 2.0433 -0.2501 H 1 UNK 0.0362 28 H5 -4.0631 -2.0217 0.2989 H 1 UNK 0.0817 29 H6 -2.8934 -1.2897 1.3936 H 1 UNK 0.0817 30 H7 -2.7589 1.1263 1.5591 H 1 UNK 0.0817 31 H8 -3.8202 2.1036 0.5483 H 1 UNK 0.0817 32 H9 -4.7327 -0.0381 2.4077 H 1 UNK 0.0777 33 H10 -5.8393 -0.7736 1.2730 H 1 UNK 0.0777 34 H11 -5.7340 0.9668 1.3876 H 1 UNK 0.0777 35 H12 0.8190 0.0974 2.1117 H 1 UNK 0.0394 36 H13 2.4064 0.8056 2.4461 H 1 UNK 0.0394 37 H14 -0.1610 1.9739 -2.2084 H 1 UNK 0.0624 38 H15 -0.6257 -2.5147 -1.9597 H 1 UNK 0.0629 39 H16 2.9277 2.7847 1.4410 H 1 UNK 0.0621 40 H17 0.9184 -4.4960 -1.6952 H 1 UNK 0.0694 41 H18 1.0698 4.0567 -2.1004 H 1 UNK 0.0618 42 H19 2.6122 4.4624 -0.2759 H 1 UNK 0.0618 @BOND 1 1 14 ar 2 1 20 ar 3 2 16 2 4 3 7 1 5 3 8 1 6 3 13 1 7 4 5 1 8 4 6 1 9 4 9 2 10 5 7 1 11 6 8 1 12 9 10 1 13 9 11 1 14 10 12 ar 15 10 17 ar 16 11 14 ar 17 11 18 ar 18 12 15 1 19 12 19 ar 20 14 16 1 21 15 16 1 22 17 21 ar 23 18 20 ar 24 19 22 ar 25 21 22 ar 26 3 23 1 27 5 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 13 32 1 36 13 33 1 37 13 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 22 42 1 @MOLECULE FDBD00778 76 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2206 2.8253 1.0947 O.3 1 UNK -0.4811 2 O1 -2.6302 2.2556 0.6636 O.3 1 UNK -0.3725 3 O2 -4.3841 0.6756 0.1098 O.3 1 UNK -0.3880 4 O3 2.0647 5.0125 0.5868 O.3 1 UNK -0.5033 5 N 1.7418 -2.1213 -0.1002 N.4 1 UNK 0.2383 6 C 0.2081 -0.2829 -0.7128 C.3 1 UNK 0.0278 7 C1 0.6791 0.4885 0.5431 C.3 1 UNK 0.0547 8 C2 -1.6335 1.3692 0.1764 C.3 1 UNK 0.1120 9 C3 -0.3656 1.4844 1.0682 C.3 1 UNK 0.1400 10 C4 -2.1341 -0.1118 0.2615 C.3 1 UNK 0.0214 11 C5 -1.0668 -1.0832 -0.3256 C.3 1 UNK -0.0331 12 C6 1.4475 -1.1310 -1.1621 C.3 1 UNK -0.0101 13 C7 -0.2871 0.6873 -1.8425 C.3 1 UNK -0.0385 14 C8 -1.2944 1.7038 -1.2853 C.3 1 UNK -0.0191 15 C9 1.1928 -0.4487 1.6571 C.3 1 UNK 0.0015 16 C10 1.7352 1.4232 0.1007 C.ar 1 UNK 0.0120 17 C11 2.6940 -0.2153 -1.5163 C.3 1 UNK 0.0165 18 C12 -3.4990 -0.3418 -0.3939 C.3 1 UNK 0.0737 19 C13 2.1841 -1.5072 1.1547 C.3 1 UNK -0.0306 20 C14 2.7432 1.1183 -0.7987 C.ar 1 UNK -0.0345 21 C15 1.4553 2.7072 0.5064 C.ar 1 UNK 0.1663 22 C16 2.6518 -3.1778 -0.5301 C.3 1 UNK -0.0287 23 C17 -4.1379 -1.7467 -0.0503 C.3 1 UNK -0.0088 24 C18 2.7703 -4.2636 0.5258 C.3 1 UNK -0.0007 25 C19 -3.3644 -0.0933 -1.9084 C.3 1 UNK -0.0352 26 C20 3.6299 2.1443 -1.1231 C.ar 1 UNK -0.0544 27 C21 2.3101 3.7398 0.1885 C.ar 1 UNK 0.1588 28 C22 3.6786 -5.4044 0.2539 C.3 1 UNK -0.0450 29 C23 4.0452 -4.3696 1.2770 C.3 1 UNK -0.0450 30 C24 -2.9665 1.9718 2.0153 C.3 1 UNK 0.0373 31 C25 3.4264 3.4415 -0.6075 C.ar 1 UNK -0.0162 32 C26 -3.7109 -2.2569 1.3413 C.3 1 UNK -0.0574 33 C27 -3.7205 -2.8119 -1.0925 C.3 1 UNK -0.0574 34 C28 -5.6837 -1.6808 -0.0754 C.3 1 UNK -0.0574 35 H -4.4999 0.5591 1.0658 H 1 UNK 0.2102 36 H1 1.3164 5.2010 1.1183 H 1 UNK 0.2923 37 H2 0.8457 -2.5694 0.0910 H 1 UNK 0.2036 38 H3 -0.6623 1.2676 2.0731 H 1 UNK 0.0771 39 H4 -2.2716 -0.3204 1.3019 H 1 UNK 0.0358 40 H5 -0.8153 -1.8212 0.4072 H 1 UNK 0.0277 41 H6 -1.4632 -1.5636 -1.1956 H 1 UNK 0.0277 42 H7 1.2226 -1.6534 -2.0684 H 1 UNK 0.0860 43 H8 -0.7569 0.1153 -2.6152 H 1 UNK 0.0274 44 H9 0.5560 1.2183 -2.2325 H 1 UNK 0.0274 45 H10 -0.8700 2.6848 -1.3339 H 1 UNK 0.0294 46 H11 -2.1901 1.6636 -1.8693 H 1 UNK 0.0294 47 H12 0.3536 -0.9497 2.0926 H 1 UNK 0.0327 48 H13 1.7135 0.1600 2.3665 H 1 UNK 0.0327 49 H14 2.6748 -0.0237 -2.5688 H 1 UNK 0.0368 50 H15 3.5592 -0.7563 -1.1944 H 1 UNK 0.0368 51 H16 3.1347 -1.0425 0.9957 H 1 UNK 0.0815 52 H17 2.2489 -2.2772 1.8948 H 1 UNK 0.0815 53 H18 3.6189 -2.7552 -0.7063 H 1 UNK 0.0817 54 H19 2.2631 -3.6165 -1.4253 H 1 UNK 0.0817 55 H20 1.7404 -4.1706 0.8007 H 1 UNK 0.0352 56 H21 -2.9277 0.8693 -2.0745 H 1 UNK 0.0257 57 H22 -4.3323 -0.1291 -2.3631 H 1 UNK 0.0257 58 H23 -2.7397 -0.8475 -2.3395 H 1 UNK 0.0257 59 H24 4.4350 1.9547 -1.7403 H 1 UNK 0.0622 60 H25 4.2126 -5.4555 -0.6719 H 1 UNK 0.0270 61 H26 3.5797 -6.4698 0.2540 H 1 UNK 0.0270 62 H27 4.0351 -4.6177 2.3178 H 1 UNK 0.0270 63 H28 4.8857 -3.7278 1.4397 H 1 UNK 0.0270 64 H29 -3.7179 2.6574 2.3474 H 1 UNK 0.0524 65 H30 -2.0954 2.0730 2.6284 H 1 UNK 0.0524 66 H31 -3.3393 0.9715 2.0876 H 1 UNK 0.0524 67 H32 4.1107 4.1843 -0.8195 H 1 UNK 0.0655 68 H33 -2.6434 -2.3130 1.3885 H 1 UNK 0.0236 69 H34 -4.1269 -3.2285 1.5080 H 1 UNK 0.0236 70 H35 -4.0662 -1.5831 2.0927 H 1 UNK 0.0236 71 H36 -2.6538 -2.8936 -1.1114 H 1 UNK 0.0236 72 H37 -4.0732 -2.5216 -2.0601 H 1 UNK 0.0236 73 H38 -4.1459 -3.7570 -0.8266 H 1 UNK 0.0236 74 H39 -6.0212 -0.9535 0.6331 H 1 UNK 0.0236 75 H40 -6.0857 -2.6394 0.1784 H 1 UNK 0.0236 76 H41 -6.0130 -1.4040 -1.0551 H 1 UNK 0.0236 @BOND 1 1 9 1 2 1 21 1 3 2 8 1 4 2 30 1 5 3 18 1 6 4 27 1 7 5 12 1 8 5 19 1 9 5 22 1 10 6 7 1 11 6 11 1 12 6 12 1 13 6 13 1 14 7 9 1 15 7 15 1 16 7 16 1 17 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-0.1603 6 N4 6.3458 -2.3850 0.3716 N.1 1 UNK -0.1885 7 N5 5.9837 2.1273 -0.3772 N.1 1 UNK -0.1885 8 C -3.6814 1.0234 0.4622 C.3 1 UNK 0.0089 9 C1 -4.9796 0.9754 -0.3279 C.3 1 UNK 0.0336 10 C2 -2.7851 -0.1091 -0.0195 C.2 1 UNK 0.0697 11 C3 -3.9313 0.8951 1.9661 C.3 1 UNK -0.0565 12 C4 -1.2980 0.0835 -0.0487 C.ar 1 UNK -0.0019 13 C5 -5.5441 -0.4183 -0.3564 C.2 1 UNK 0.2328 14 C6 -0.7694 1.3539 -0.2580 C.ar 1 UNK -0.0510 15 C7 -0.4556 -1.0096 0.1330 C.ar 1 UNK -0.0510 16 C8 0.6137 1.5328 -0.2860 C.ar 1 UNK -0.0385 17 C9 0.9275 -0.8307 0.1051 C.ar 1 UNK -0.0385 18 C10 1.4622 0.4406 -0.1043 C.ar 1 UNK 0.0484 19 C11 4.9591 -0.2241 0.0094 C.2 1 UNK 0.2336 20 C12 5.7242 -1.4187 0.2088 C.1 1 UNK 0.1320 21 C13 5.5232 1.0764 -0.2039 C.1 1 UNK 0.1320 22 H -4.9497 -2.3517 -0.4522 H 1 UNK 0.1772 23 H1 3.2357 1.5198 -0.2799 H 1 UNK 0.1744 24 H2 -3.2095 1.9699 0.3003 H 1 UNK 0.0366 25 H3 -4.7905 1.2965 -1.3309 H 1 UNK 0.0365 26 H4 -5.6900 1.6205 0.1456 H 1 UNK 0.0365 27 H5 -4.4044 -0.0427 2.1703 H 1 UNK 0.0236 28 H6 -4.5656 1.6929 2.2916 H 1 UNK 0.0236 29 H7 -2.9987 0.9453 2.4882 H 1 UNK 0.0236 30 H8 -1.3986 2.1608 -0.3920 H 1 UNK 0.0625 31 H9 -0.8530 -1.9493 0.2879 H 1 UNK 0.0625 32 H10 1.0093 2.4733 -0.4412 H 1 UNK 0.0637 33 H11 1.5552 -1.6388 0.2394 H 1 UNK 0.0637 @BOND 1 1 13 2 2 2 3 1 3 2 10 2 4 3 13 am 5 4 5 1 6 4 18 1 7 5 19 2 8 6 20 3 9 7 21 3 10 8 9 1 11 8 10 1 12 8 11 1 13 9 13 1 14 10 12 1 15 12 14 ar 16 12 15 ar 17 14 16 ar 18 15 17 ar 19 16 18 ar 20 17 18 ar 21 19 20 1 22 19 21 1 23 3 22 1 24 4 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 11 27 1 29 11 28 1 30 11 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 @MOLECULE FDBD00780 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3578 2.1374 -2.3202 S.3 1 UNK -0.1311 2 S1 -3.5973 -0.0319 -0.6670 S.3 1 UNK -0.0287 3 O 1.8392 1.8040 2.0738 O.2 1 UNK -0.2731 4 O1 -1.8194 2.5622 2.5458 O.co2 1 UNK -0.5433 5 O2 4.6591 1.4712 0.7259 O.2 1 UNK -0.2754 6 O3 -1.2903 0.3648 2.1972 O.co2 1 UNK -0.5433 7 O4 -4.8871 -4.5983 0.1236 O.co2 1 UNK -0.5436 8 O5 -5.3603 -2.8999 1.5619 O.co2 1 UNK -0.5436 9 N 0.3440 2.3298 0.3278 N.am 1 UNK -0.2533 10 N1 3.0656 1.7030 -0.9450 N.am 1 UNK -0.3015 11 N2 -6.0371 -1.2352 -0.5839 N.ar 1 UNK -0.0320 12 N3 -6.1229 0.9048 -0.2437 N.ar 1 UNK -0.1918 13 N4 3.3391 -3.0469 -1.6278 N.4 1 UNK 0.2219 14 N5 -7.3354 -0.9598 -0.3972 N.ar 1 UNK 0.1379 15 N6 -7.3818 0.3504 -0.1891 N.ar 1 UNK -0.0027 16 C 0.8528 3.0373 -0.8331 C.3 1 UNK 0.1041 17 C1 2.2627 2.7303 -0.2825 C.3 1 UNK 0.1283 18 C2 1.5193 2.2176 0.9839 C.2 1 UNK 0.2438 19 C3 -0.9596 1.9865 0.4910 C.2 1 UNK 0.0607 20 C4 -1.8336 2.0166 -0.5431 C.2 1 UNK -0.0262 21 C5 -1.4245 2.3328 -1.9800 C.3 1 UNK 0.0195 22 C6 -3.3112 1.7290 -0.4251 C.3 1 UNK 0.0293 23 C7 4.2139 1.1530 -0.3738 C.2 1 UNK 0.2180 24 C8 -1.3641 1.5186 1.8251 C.2 1 UNK 0.0860 25 C9 4.8552 0.1130 -1.2717 C.3 1 UNK 0.0495 26 C10 5.6252 -0.9358 -0.5137 C.ar 1 UNK -0.0304 27 C11 4.9989 -2.0989 -0.0860 C.ar 1 UNK 0.0006 28 C12 6.9713 -0.7140 -0.2537 C.ar 1 UNK -0.0577 29 C13 -5.3556 -0.0958 -0.4834 C.ar 1 UNK 0.3643 30 C14 3.5522 -2.3495 -0.3594 C.3 1 UNK -0.0092 31 C15 5.7314 -3.0573 0.6144 C.ar 1 UNK -0.0533 32 C16 7.7039 -1.6724 0.4468 C.ar 1 UNK -0.0615 33 C17 7.0839 -2.8441 0.8809 C.ar 1 UNK -0.0613 34 C18 -5.6090 -2.5870 -0.8414 C.3 1 UNK 0.2198 35 C19 -5.2864 -3.3355 0.4227 C.2 1 UNK 0.1096 36 H 2.7835 1.3855 -1.8332 H 1 UNK 0.1495 37 H1 -5.8700 1.8490 -0.1262 H 1 UNK 0.1972 38 H2 2.3401 -3.1952 -1.7706 H 1 UNK 0.1997 39 H3 3.8167 -3.9479 -1.6049 H 1 UNK 0.1997 40 H4 3.7119 -2.4838 -2.3922 H 1 UNK 0.1997 41 H5 0.6085 4.0400 -1.1155 H 1 UNK 0.0644 42 H6 3.0232 3.4830 -0.2867 H 1 UNK 0.0622 43 H7 -1.9630 1.6778 -2.6326 H 1 UNK 0.0423 44 H8 -1.6535 3.3655 -2.1412 H 1 UNK 0.0423 45 H9 -3.6546 2.0165 0.5467 H 1 UNK 0.0428 46 H10 -3.8443 2.2837 -1.1687 H 1 UNK 0.0428 47 H11 5.5264 0.6096 -1.9409 H 1 UNK 0.0407 48 H12 4.0649 -0.3878 -1.7909 H 1 UNK 0.0407 49 H13 7.4266 0.1541 -0.5766 H 1 UNK 0.0621 50 H14 3.1507 -2.9461 0.4329 H 1 UNK 0.0866 51 H15 3.0618 -1.4005 -0.4214 H 1 UNK 0.0866 52 H16 5.2727 -3.9242 0.9355 H 1 UNK 0.0622 53 H17 8.7045 -1.5146 0.6439 H 1 UNK 0.0618 54 H18 7.6258 -3.5532 1.3992 H 1 UNK 0.0618 55 H19 -4.7345 -2.5593 -1.4573 H 1 UNK 0.1123 56 H20 -6.4139 -3.0978 -1.3273 H 1 UNK 0.1123 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 29 1 5 3 18 2 6 4 24 ar 7 5 23 2 8 6 24 ar 9 7 35 ar 10 8 35 ar 11 9 16 1 12 9 18 am 13 9 19 1 14 10 17 1 15 10 23 am 16 11 14 ar 17 11 29 ar 18 11 34 1 19 12 15 ar 20 12 29 ar 21 13 30 1 22 14 15 ar 23 16 17 1 24 17 18 1 25 19 20 2 26 19 24 1 27 20 21 1 28 20 22 1 29 23 25 1 30 25 26 1 31 26 27 ar 32 26 28 ar 33 27 30 1 34 27 31 ar 35 28 32 ar 36 31 33 ar 37 32 33 ar 38 34 35 1 39 10 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 25 47 1 51 25 48 1 52 28 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 32 53 1 57 33 54 1 58 34 55 1 59 34 56 1 @MOLECULE FDBD00781 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.9706 -2.1775 0.5901 N.4 1 UNK 0.2311 2 C 0.1776 -0.1813 -0.6414 C.2 1 UNK -0.0133 3 C1 1.5583 -0.6630 -0.4118 C.ar 1 UNK -0.0105 4 C2 -0.2189 1.2320 -0.4487 C.ar 1 UNK -0.0105 5 C3 -2.2013 -0.7192 -1.2235 C.3 1 UNK 0.0065 6 C4 -0.7721 -1.0785 -0.9669 C.2 1 UNK -0.0707 7 C5 -3.1334 -1.8627 -0.8248 C.3 1 UNK -0.0289 8 C6 2.2286 -0.4014 0.7986 C.ar 1 UNK -0.0173 9 C7 0.0618 1.9091 0.7536 C.ar 1 UNK -0.0173 10 C8 1.6150 0.2973 1.9413 C.2 1 UNK -0.0534 11 C9 0.6971 1.2760 1.9223 C.2 1 UNK -0.0534 12 C10 2.2251 -1.3659 -1.4329 C.ar 1 UNK -0.0535 13 C11 -0.8575 1.9209 -1.4971 C.ar 1 UNK -0.0535 14 C12 3.5374 -0.8873 0.9695 C.ar 1 UNK -0.0540 15 C13 -0.3417 3.2496 0.8885 C.ar 1 UNK -0.0540 16 C14 3.5281 -1.8266 -1.2504 C.ar 1 UNK -0.0611 17 C15 -1.2361 3.2543 -1.3498 C.ar 1 UNK -0.0611 18 C16 4.1829 -1.5905 -0.0480 C.ar 1 UNK -0.0612 19 C17 -0.9816 3.9177 -0.1557 C.ar 1 UNK -0.0612 20 C18 -3.8326 -3.2976 0.9709 C.3 1 UNK -0.0433 21 C19 -3.2660 -1.0055 1.4159 C.3 1 UNK -0.0433 22 H -1.9997 -2.4479 0.7469 H 1 UNK 0.2028 23 H1 -2.3282 -0.5114 -2.2654 H 1 UNK 0.0359 24 H2 -2.4471 0.1413 -0.6370 H 1 UNK 0.0359 25 H3 -0.4984 -2.0706 -1.0437 H 1 UNK 0.0580 26 H4 -4.1469 -1.5723 -1.0076 H 1 UNK 0.0817 27 H5 -2.8904 -2.7286 -1.4046 H 1 UNK 0.0817 28 H6 1.9316 -0.0046 2.8760 H 1 UNK 0.0624 29 H7 0.3980 1.6305 2.8442 H 1 UNK 0.0624 30 H8 1.7431 -1.5425 -2.3282 H 1 UNK 0.0624 31 H9 -1.0478 1.4325 -2.3861 H 1 UNK 0.0624 32 H10 4.0282 -0.7210 1.8620 H 1 UNK 0.0624 33 H11 -0.1615 3.7472 1.7745 H 1 UNK 0.0624 34 H12 4.0052 -2.3418 -2.0067 H 1 UNK 0.0618 35 H13 -1.7044 3.7477 -2.1259 H 1 UNK 0.0618 36 H14 5.1456 -1.9349 0.0923 H 1 UNK 0.0618 37 H15 -1.2656 4.9033 -0.0414 H 1 UNK 0.0618 38 H16 -4.8563 -3.0298 0.8122 H 1 UNK 0.0777 39 H17 -3.6807 -3.5293 2.0044 H 1 UNK 0.0777 40 H18 -3.5909 -4.1525 0.3745 H 1 UNK 0.0777 41 H19 -4.2825 -0.7084 1.2629 H 1 UNK 0.0777 42 H20 -2.6145 -0.2023 1.1413 H 1 UNK 0.0777 43 H21 -3.1169 -1.2490 2.4471 H 1 UNK 0.0777 @BOND 1 1 7 1 2 1 20 1 3 1 21 1 4 2 3 1 5 2 4 1 6 2 6 2 7 3 8 ar 8 3 12 ar 9 4 9 ar 10 4 13 ar 11 5 6 1 12 5 7 1 13 8 10 1 14 8 14 ar 15 9 11 1 16 9 15 ar 17 10 11 2 18 12 16 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 18 ar 23 17 19 ar 24 1 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @MOLECULE FDBD00782 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.0444 3.0106 1.7476 Cl 1 UNK -0.1199 2 O 1.7560 1.3842 0.4851 O.3 1 UNK -0.4864 3 N -0.9943 1.1018 -0.0630 N.4 1 UNK 0.2437 4 C -0.2503 2.2746 -0.5194 C.3 1 UNK 0.0115 5 C1 -0.9794 0.0566 -1.0859 C.3 1 UNK -0.0055 6 C2 -2.3699 1.4675 0.2736 C.3 1 UNK -0.0175 7 C3 1.2152 1.8917 -0.7286 C.3 1 UNK 0.1317 8 C4 -0.8800 2.8313 -1.7967 C.3 1 UNK -0.0184 9 C5 -1.6857 -1.1904 -0.6242 C.ar 1 UNK -0.0029 10 C6 -2.3736 2.5730 1.3180 C.3 1 UNK 0.0626 11 C7 -0.9669 -2.1796 0.0324 C.ar 1 UNK -0.0535 12 C8 -3.0455 -1.3332 -0.8619 C.ar 1 UNK -0.0535 13 C9 2.7824 0.4835 0.3744 C.ar 1 UNK 0.1208 14 C10 -1.6211 -3.3351 0.4598 C.ar 1 UNK -0.0613 15 C11 -3.6999 -2.4886 -0.4344 C.ar 1 UNK -0.0613 16 C12 -2.9875 -3.4894 0.2265 C.ar 1 UNK -0.0617 17 C13 3.6471 0.5552 -0.7120 C.ar 1 UNK -0.0199 18 C14 2.9486 -0.4939 1.3490 C.ar 1 UNK -0.0199 19 C15 4.6916 -0.3625 -0.8252 C.ar 1 UNK -0.0583 20 C16 3.9931 -1.4115 1.2360 C.ar 1 UNK -0.0583 21 C17 4.8645 -1.3458 0.1488 C.ar 1 UNK -0.0615 22 H -0.5418 0.7393 0.7762 H 1 UNK 0.2041 23 H1 -0.2925 3.0464 0.2204 H 1 UNK 0.0882 24 H2 0.0366 -0.1867 -1.3172 H 1 UNK 0.0867 25 H3 -1.4926 0.4287 -1.9479 H 1 UNK 0.0867 26 H4 -2.8792 0.6107 0.6628 H 1 UNK 0.0826 27 H5 -2.8665 1.8155 -0.6080 H 1 UNK 0.0826 28 H6 1.2818 1.1416 -1.4888 H 1 UNK 0.0754 29 H7 1.7683 2.7572 -1.0284 H 1 UNK 0.0754 30 H8 -0.8551 2.0837 -2.5618 H 1 UNK 0.0285 31 H9 -0.3307 3.6908 -2.1199 H 1 UNK 0.0285 32 H10 -1.8949 3.1090 -1.6023 H 1 UNK 0.0285 33 H11 -1.8614 2.2330 2.1938 H 1 UNK 0.0482 34 H12 -1.8806 3.4334 0.9161 H 1 UNK 0.0482 35 H13 0.0440 -2.0612 0.2031 H 1 UNK 0.0622 36 H14 -3.5686 -0.5903 -1.3512 H 1 UNK 0.0622 37 H15 -1.0941 -4.0757 0.9485 H 1 UNK 0.0618 38 H16 -4.7109 -2.6029 -0.6070 H 1 UNK 0.0618 39 H17 -3.4716 -4.3441 0.5429 H 1 UNK 0.0618 40 H18 3.5168 1.2838 -1.4312 H 1 UNK 0.0654 41 H19 2.3023 -0.5403 2.1522 H 1 UNK 0.0654 42 H20 5.3363 -0.3139 -1.6295 H 1 UNK 0.0619 43 H21 4.1211 -2.1389 1.9567 H 1 UNK 0.0619 44 H22 5.6372 -2.0248 0.0651 H 1 UNK 0.0618 @BOND 1 1 10 1 2 2 7 1 3 2 13 1 4 3 4 1 5 3 5 1 6 3 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 6 10 1 11 9 11 ar 12 9 12 ar 13 11 14 ar 14 12 15 ar 15 13 17 ar 16 13 18 ar 17 14 16 ar 18 15 16 ar 19 17 19 ar 20 18 20 ar 21 19 21 ar 22 20 21 ar 23 3 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 21 44 1 @MOLECULE FDBD00783 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.9743 -2.0460 1.1294 S.3 1 UNK -0.1539 2 S1 2.4949 2.0420 -0.1266 S.O2 1 UNK 0.2163 3 S2 -3.8046 -1.7708 -0.0591 S.2 1 UNK -0.0380 4 O 3.5842 2.6357 -0.8849 O.2 1 UNK -0.1133 5 O1 2.4554 2.2199 1.3161 O.2 1 UNK -0.1133 6 N 2.4327 0.4437 -0.4610 N.2 1 UNK 0.1007 7 N1 -1.6062 -0.5556 -0.6697 N.ar 1 UNK -0.2105 8 N2 4.5649 -0.0455 0.5428 N.pl3 1 UNK -0.2487 9 N3 -3.5831 0.7639 -0.7522 N.pl3 1 UNK -0.0449 10 N4 1.0427 2.7352 -0.7407 N.3 1 UNK -0.1684 11 N5 -4.3883 2.7925 0.2889 N.pl3 1 UNK -0.2889 12 N6 -3.2268 1.2489 1.5015 N.pl3 1 UNK -0.2889 13 C 3.2190 -1.8230 -0.4981 C.3 1 UNK 0.0616 14 C1 2.6166 -2.6490 0.6343 C.3 1 UNK 0.0050 15 C2 0.1248 -2.2817 -0.4480 C.3 1 UNK 0.0366 16 C3 3.3984 -0.3562 -0.1167 C.2 1 UNK 0.3130 17 C4 -1.3063 -1.8612 -0.3678 C.ar 1 UNK 0.0619 18 C5 -2.3486 -2.6761 -0.0157 C.ar 1 UNK 0.0027 19 C6 -2.9040 -0.3916 -0.5400 C.ar 1 UNK 0.2715 20 C7 -3.7398 1.5750 0.2675 C.cat 1 UNK 0.3841 21 H 4.7429 0.8831 0.8173 H 1 UNK 0.2881 22 H1 5.2218 -0.7517 0.7403 H 1 UNK 0.2881 23 H2 1.0387 3.7378 -0.5530 H 1 UNK 0.1477 24 H3 0.2397 2.3009 -0.2857 H 1 UNK 0.1477 25 H4 -4.8021 3.1443 -0.5322 H 1 UNK 0.2547 26 H5 -4.4373 3.3095 1.1253 H 1 UNK 0.2547 27 H6 -2.7386 0.4028 1.6237 H 1 UNK 0.2547 28 H7 -3.3479 1.8617 2.2625 H 1 UNK 0.2547 29 H8 2.5709 -1.8804 -1.3476 H 1 UNK 0.0395 30 H9 4.1868 -2.2243 -0.7154 H 1 UNK 0.0395 31 H10 2.5268 -3.6645 0.3095 H 1 UNK 0.0382 32 H11 3.2651 -2.5657 1.4813 H 1 UNK 0.0382 33 H12 0.1685 -3.3169 -0.7150 H 1 UNK 0.0440 34 H13 0.6113 -1.6772 -1.1847 H 1 UNK 0.0440 35 H14 -2.2707 -3.6741 0.2353 H 1 UNK 0.0713 @BOND 1 1 14 1 2 1 15 1 3 2 4 2 4 2 5 2 5 2 6 1 6 2 10 1 7 3 18 ar 8 3 19 ar 9 6 16 2 10 7 17 ar 11 7 19 ar 12 8 16 1 13 9 19 1 14 9 20 2 15 11 20 1 16 12 20 1 17 13 14 1 18 13 16 1 19 15 17 1 20 17 18 ar 21 8 21 1 22 8 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 18 35 1 @MOLECULE FDBD00784 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3610 -0.5442 1.0197 O.3 1 UNK -0.3097 2 O1 -1.2258 2.3520 -1.0905 O.3 1 UNK -0.3803 3 O2 -3.3947 1.5578 0.3599 O.3 1 UNK -0.3862 4 O3 -2.3334 -3.0676 0.2750 O.3 1 UNK -0.3924 5 O4 1.5399 2.2986 0.7076 O.2 1 UNK -0.1809 6 N 0.7200 0.1982 0.2563 N.ar 1 UNK -0.0448 7 N1 3.0456 0.6838 0.1553 N.ar 1 UNK 0.0647 8 N2 2.2632 -1.4889 -0.3176 N.ar 1 UNK -0.0151 9 N3 4.5620 -0.9798 -0.4099 N.pl3 1 UNK -0.2482 10 C -1.3576 0.9761 -0.7980 C.3 1 UNK 0.1723 11 C1 -2.7891 0.5875 -0.4940 C.3 1 UNK 0.1183 12 C2 -2.6084 -0.6947 0.3070 C.3 1 UNK 0.1169 13 C3 -0.6446 0.5801 0.4835 C.3 1 UNK 0.2970 14 C4 -2.5096 -1.9398 -0.5642 C.3 1 UNK 0.0732 15 C5 1.7608 1.1291 0.3911 C.ar 1 UNK 0.5867 16 C6 1.0581 -1.0888 -0.1008 C.ar 1 UNK 0.3422 17 C7 3.2744 -0.5592 -0.1803 C.ar 1 UNK 0.4195 18 H -1.6963 2.5539 -1.9144 H 1 UNK 0.2103 19 H1 -3.5203 2.3858 -0.1296 H 1 UNK 0.2100 20 H2 -2.2690 -3.8683 -0.2687 H 1 UNK 0.2095 21 H3 5.3100 -0.3458 -0.3219 H 1 UNK 0.2413 22 H4 4.7367 -1.9152 -0.6624 H 1 UNK 0.2413 23 H5 -0.9591 0.5008 -1.6699 H 1 UNK 0.0715 24 H6 -3.3963 0.4980 -1.3705 H 1 UNK 0.0649 25 H7 -3.4588 -0.8298 0.9422 H 1 UNK 0.0648 26 H8 -0.6265 1.4163 1.1509 H 1 UNK 0.1440 27 H9 -3.4077 -2.0523 -1.1349 H 1 UNK 0.0584 28 H10 -1.6807 -1.8510 -1.2350 H 1 UNK 0.0584 29 H11 0.2960 -1.7774 -0.2012 H 1 UNK 0.1826 @BOND 1 1 12 1 2 1 13 1 3 2 10 1 4 3 11 1 5 4 14 1 6 5 15 2 7 6 13 1 8 6 15 ar 9 6 16 ar 10 7 15 ar 11 7 17 ar 12 8 16 ar 13 8 17 ar 14 9 17 1 15 10 11 1 16 10 13 1 17 11 12 1 18 12 14 1 19 2 18 1 20 3 19 1 21 4 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 16 29 1 @MOLECULE FDBD00785 65 65 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0749 2.9278 0.6030 O.3 1 UNK -0.3908 2 O1 0.6707 4.2098 -0.4119 O.2 1 UNK -0.2970 3 O2 3.3802 -3.1984 2.2194 O.3 1 UNK -0.3885 4 O3 -8.0176 -0.2665 -0.3460 O.3 1 UNK -0.4679 5 O4 -6.8309 -0.7696 1.5669 O.2 1 UNK -0.2509 6 C 1.6545 1.9922 -0.3245 C.3 1 UNK 0.0262 7 C1 3.0305 1.6704 0.2783 C.3 1 UNK 0.0130 8 C2 3.9263 2.8117 -0.2217 C.3 1 UNK 0.0688 9 C3 3.0557 4.0608 -0.1056 C.3 1 UNK 0.0327 10 C4 0.4984 1.4023 0.4638 C.3 1 UNK -0.0429 11 C5 1.6666 3.5070 -0.2916 C.2 1 UNK 0.1395 12 C6 3.5316 0.3194 -0.1207 C.2 1 UNK -0.0816 13 C7 -0.8120 1.4778 -0.3201 C.3 1 UNK -0.0524 14 C8 -1.9671 0.8517 0.4632 C.3 1 UNK -0.0530 15 C9 3.8482 -0.6473 0.7531 C.2 1 UNK -0.0849 16 C10 3.4589 -3.1872 0.7908 C.3 1 UNK 0.0667 17 C11 4.3591 -2.0050 0.3503 C.3 1 UNK -0.0060 18 C12 -3.2710 0.8980 -0.3362 C.3 1 UNK -0.0526 19 C13 2.0346 -2.9648 0.2236 C.3 1 UNK -0.0240 20 C14 4.0377 -4.5356 0.3488 C.3 1 UNK -0.0358 21 C15 -4.4192 0.2407 0.4361 C.3 1 UNK -0.0430 22 C16 1.9544 -2.8904 -1.3071 C.3 1 UNK -0.0507 23 C17 0.5281 -2.5849 -1.7698 C.3 1 UNK -0.0558 24 C18 -5.7302 0.2466 -0.3498 C.3 1 UNK 0.0449 25 C19 0.4447 -2.4767 -3.2841 C.3 1 UNK -0.0653 26 C20 -6.8920 -0.3353 0.4249 C.2 1 UNK 0.3068 27 C21 -9.2154 -0.7545 0.2671 C.3 1 UNK 0.0817 28 H 5.6163 2.1275 0.5178 H 1 UNK 0.2098 29 H1 3.0160 -2.3546 2.5298 H 1 UNK 0.2102 30 H2 1.5061 1.5731 -1.2978 H 1 UNK 0.0384 31 H3 3.0053 1.6166 1.3467 H 1 UNK 0.0375 32 H4 4.2761 2.6531 -1.2204 H 1 UNK 0.0603 33 H5 3.2945 4.7712 -0.8693 H 1 UNK 0.0367 34 H6 3.1855 4.5876 0.8167 H 1 UNK 0.0367 35 H7 0.3880 1.9464 1.3785 H 1 UNK 0.0272 36 H8 0.7150 0.3723 0.6565 H 1 UNK 0.0272 37 H9 3.6402 0.1192 -1.1273 H 1 UNK 0.0573 38 H10 -0.6947 0.9541 -1.2458 H 1 UNK 0.0265 39 H11 -1.0420 2.5083 -0.4937 H 1 UNK 0.0265 40 H12 -2.1000 1.3902 1.3782 H 1 UNK 0.0265 41 H13 -1.7268 -0.1726 0.6581 H 1 UNK 0.0265 42 H14 3.7351 -0.4492 1.7596 H 1 UNK 0.0570 43 H15 5.3266 -2.1410 0.7867 H 1 UNK 0.0335 44 H16 4.3770 -2.0183 -0.7195 H 1 UNK 0.0335 45 H17 -3.1313 0.3796 -1.2617 H 1 UNK 0.0265 46 H18 -3.5241 1.9227 -0.5116 H 1 UNK 0.0265 47 H19 1.6579 -2.0457 0.6215 H 1 UNK 0.0293 48 H20 1.4588 -3.8187 0.5137 H 1 UNK 0.0293 49 H21 5.0191 -4.6539 0.7583 H 1 UNK 0.0257 50 H22 4.0906 -4.5681 -0.7194 H 1 UNK 0.0257 51 H23 3.4075 -5.3263 0.6989 H 1 UNK 0.0257 52 H24 -4.5658 0.7732 1.3525 H 1 UNK 0.0270 53 H25 -4.1504 -0.7797 0.6135 H 1 UNK 0.0270 54 H26 2.2620 -3.8287 -1.7192 H 1 UNK 0.0266 55 H27 2.5967 -2.1034 -1.6432 H 1 UNK 0.0266 56 H28 0.2132 -1.6583 -1.3371 H 1 UNK 0.0263 57 H29 -0.1060 -3.3872 -1.4551 H 1 UNK 0.0263 58 H30 -5.5944 -0.3282 -1.2420 H 1 UNK 0.0377 59 H31 -5.9691 1.2678 -0.5620 H 1 UNK 0.0377 60 H32 1.0731 -1.6784 -3.6198 H 1 UNK 0.0230 61 H33 -0.5667 -2.2799 -3.5724 H 1 UNK 0.0230 62 H34 0.7691 -3.3957 -3.7257 H 1 UNK 0.0230 63 H35 -10.0321 -0.6557 -0.4171 H 1 UNK 0.0661 64 H36 -9.4201 -0.1875 1.1511 H 1 UNK 0.0661 65 H37 -9.0894 -1.7851 0.5256 H 1 UNK 0.0661 @BOND 1 1 8 1 2 2 11 2 3 3 16 1 4 4 26 1 5 4 27 1 6 5 26 2 7 6 7 1 8 6 10 1 9 6 11 1 10 7 8 1 11 7 12 1 12 8 9 1 13 9 11 1 14 10 13 1 15 12 15 2 16 13 14 1 17 14 18 1 18 15 17 1 19 16 17 1 20 16 19 1 21 16 20 1 22 18 21 1 23 19 22 1 24 21 24 1 25 22 23 1 26 23 25 1 27 24 26 1 28 1 28 1 29 3 29 1 30 6 30 1 31 7 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 20 51 1 52 21 52 1 53 21 53 1 54 22 54 1 55 22 55 1 56 23 56 1 57 23 57 1 58 24 58 1 59 24 59 1 60 25 60 1 61 25 61 1 62 25 62 1 63 27 63 1 64 27 64 1 65 27 65 1 @MOLECULE FDBD00786 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.2401 1.0922 -1.4778 O.3 1 UNK -0.3731 2 O1 5.5277 -2.8554 0.0988 O.3 1 UNK -0.3902 3 O2 5.4278 2.5494 -0.9819 O.2 1 UNK -0.2888 4 O3 4.1674 1.5612 1.7011 O.2 1 UNK -0.2926 5 O4 0.7211 -0.8903 -0.2232 O.2 1 UNK -0.2902 6 O5 7.9505 2.4737 -1.3192 O.3 1 UNK -0.8283 7 O6 0.5955 1.5304 2.3240 O.2 1 UNK -0.2748 8 O7 10.5189 2.6414 -1.1239 O.3 1 UNK -0.5062 9 N 2.5908 -2.5610 -1.4271 N.4 1 UNK 0.2388 10 N1 0.9980 2.1021 0.1815 N.am 1 UNK -0.3284 11 C 4.2805 -0.9255 -0.6699 C.3 1 UNK 0.0788 12 C1 4.1504 0.6011 -0.4882 C.3 1 UNK 0.1973 13 C2 5.4075 -1.4370 0.2432 C.3 1 UNK 0.0779 14 C3 6.7392 -0.7691 -0.1571 C.3 1 UNK 0.0382 15 C4 2.9736 -1.6730 -0.3151 C.3 1 UNK 0.0480 16 C5 6.6545 0.6933 -0.5172 C.2 1 UNK -0.0040 17 C6 5.4707 1.3061 -0.6695 C.2 1 UNK 0.1982 18 C7 3.5795 0.8781 0.8782 C.2 1 UNK 0.1921 19 C8 1.8669 -0.7761 0.1815 C.2 1 UNK 0.2000 20 C9 7.8689 -1.0641 0.7939 C.2 1 UNK -0.0367 21 C10 2.2412 0.2704 1.1981 C.3 1 UNK 0.1600 22 C11 7.9286 1.4210 -0.7020 C.2 1 UNK -0.1221 23 C12 9.1656 -0.3011 0.6499 C.ar 1 UNK -0.0121 24 C13 9.2108 0.8671 -0.1186 C.ar 1 UNK 0.0113 25 C14 2.1337 -1.8117 -2.6082 C.3 1 UNK -0.0427 26 C15 1.5798 -3.5441 -1.0098 C.3 1 UNK -0.0427 27 C16 7.7536 -1.9907 1.7499 C.2 1 UNK -0.0943 28 C17 1.2062 1.3570 1.2824 C.2 1 UNK 0.2284 29 C18 10.3188 -0.7672 1.2876 C.ar 1 UNK -0.0536 30 C19 10.4389 1.5090 -0.3212 C.ar 1 UNK 0.1236 31 C20 11.5373 -0.1098 1.1073 C.ar 1 UNK -0.0577 32 C21 11.5976 1.0167 0.2845 C.ar 1 UNK -0.0196 33 H 3.5991 0.9184 -2.3620 H 1 UNK 0.2113 34 H1 4.6915 -3.2780 0.3499 H 1 UNK 0.2098 35 H2 9.7478 2.9798 -1.5348 H 1 UNK 0.2922 36 H3 3.4343 -3.0674 -1.6964 H 1 UNK 0.2035 37 H4 0.3288 2.8240 0.1950 H 1 UNK 0.1450 38 H5 1.5149 1.9254 -0.6375 H 1 UNK 0.1450 39 H6 4.4957 -1.1157 -1.7006 H 1 UNK 0.0423 40 H7 5.1788 -1.1963 1.2604 H 1 UNK 0.0609 41 H8 6.9790 -1.2518 -1.0815 H 1 UNK 0.0423 42 H9 3.1667 -2.2911 0.5367 H 1 UNK 0.0938 43 H10 2.2953 -0.2224 2.1463 H 1 UNK 0.0554 44 H11 1.2468 -1.2657 -2.3629 H 1 UNK 0.0778 45 H12 1.9232 -2.4948 -3.4045 H 1 UNK 0.0778 46 H13 2.8987 -1.1298 -2.9160 H 1 UNK 0.0778 47 H14 0.6841 -3.0344 -0.7222 H 1 UNK 0.0778 48 H15 1.9517 -4.1077 -0.1798 H 1 UNK 0.0778 49 H16 1.3681 -4.2055 -1.8238 H 1 UNK 0.0778 50 H17 6.8718 -2.5164 1.8553 H 1 UNK 0.0538 51 H18 8.5464 -2.1806 2.3828 H 1 UNK 0.0538 52 H19 10.2694 -1.6007 1.8942 H 1 UNK 0.0624 53 H20 12.3880 -0.4543 1.5792 H 1 UNK 0.0619 54 H21 12.5017 1.4875 0.1232 H 1 UNK 0.0654 @BOND 1 17 3 2 2 18 4 2 3 19 5 2 4 22 6 0 5 28 7 2 6 30 8 1 7 9 25 1 8 9 26 1 9 28 10 am 10 12 11 1 11 13 11 1 12 11 15 1 13 12 1 1 14 17 12 1 15 12 18 1 16 13 2 1 17 14 13 1 18 16 14 1 19 20 14 1 20 15 9 1 21 15 19 1 22 16 17 0 23 22 16 2 24 18 21 1 25 21 19 1 26 23 20 1 27 20 27 2 28 21 28 1 29 24 22 1 30 24 23 ar 31 23 29 ar 32 24 30 ar 33 29 31 ar 34 30 32 ar 35 31 32 ar 36 1 33 1 37 2 34 1 38 8 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 21 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 29 52 1 56 31 53 1 57 32 54 1 @MOLECULE FDBD00787 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 S 3.9734 -1.6742 2.6277 S.O2 1 UNK 0.0896 2 F 0.7194 -5.8948 -1.3933 F 1 UNK -0.1658 3 F1 -0.0307 -3.9517 -2.1514 F 1 UNK -0.1658 4 F2 1.9113 -4.7467 -2.8651 F 1 UNK -0.1658 5 O 8.8070 1.5929 -1.2480 O.2 1 UNK -0.4241 6 O1 11.2653 -0.6039 0.9282 O.3 1 UNK -0.8314 7 O2 7.8248 -0.3180 -2.1209 O.2 1 UNK -0.2044 8 O3 4.3295 -2.6004 3.6858 O.2 1 UNK -0.1485 9 O4 3.2160 -0.4791 2.9430 O.2 1 UNK -0.1485 10 N 5.3076 -1.2383 1.8467 N.pl3 1 UNK -0.2149 11 N1 3.2718 -2.1842 0.0657 N.ar 1 UNK -0.2348 12 C 9.3113 2.2364 -0.0655 C.3 1 UNK 0.1266 13 C1 10.6648 1.5778 0.2747 C.3 1 UNK -0.0046 14 C2 9.4835 3.7495 -0.3061 C.3 1 UNK -0.0076 15 C3 8.3369 1.9998 1.1069 C.3 1 UNK -0.0118 16 C4 9.5293 -0.5726 -0.6343 C.2 1 UNK 0.0511 17 C5 10.5338 0.0780 0.2291 C.2 1 UNK -0.1435 18 C6 10.4205 4.0061 -1.5021 C.3 1 UNK -0.0240 19 C7 9.4460 -2.0765 -0.6682 C.3 1 UNK 0.0203 20 C8 6.9023 2.4018 0.7144 C.3 1 UNK -0.0523 21 C9 8.7002 0.1889 -1.3584 C.1 1 UNK 0.2120 22 C10 9.4995 -2.6285 -2.1070 C.3 1 UNK -0.0443 23 C11 8.1990 -2.5799 0.0611 C.ar 1 UNK -0.0375 24 C12 11.7611 4.5226 -0.9924 C.ar 1 UNK -0.0472 25 C13 5.9151 1.8346 1.7509 C.3 1 UNK -0.0652 26 C14 10.8745 -2.3268 -2.7318 C.3 1 UNK -0.0644 27 C15 7.2987 -1.6801 0.6392 C.ar 1 UNK -0.0355 28 C16 7.9548 -3.9526 0.1552 C.ar 1 UNK -0.0579 29 C17 11.9476 5.8921 -0.7860 C.ar 1 UNK -0.0586 30 C18 12.8028 3.6281 -0.7332 C.ar 1 UNK -0.0586 31 C19 6.1597 -2.1379 1.3048 C.ar 1 UNK 0.0484 32 C20 6.8176 -4.4190 0.8197 C.ar 1 UNK -0.0597 33 C21 5.9240 -3.5131 1.3965 C.ar 1 UNK -0.0393 34 C22 13.1746 6.3663 -0.3147 C.ar 1 UNK -0.0615 35 C23 14.0290 4.1019 -0.2600 C.ar 1 UNK -0.0615 36 C24 14.2142 5.4710 -0.0498 C.ar 1 UNK -0.0617 37 C25 3.1191 -2.5572 1.3535 C.ar 1 UNK 0.1969 38 C26 2.2627 -3.6079 1.6906 C.ar 1 UNK -0.0157 39 C27 1.5953 -4.2937 0.6739 C.ar 1 UNK -0.0453 40 C28 1.7892 -3.9089 -0.6547 C.ar 1 UNK 0.0730 41 C29 2.6429 -2.8380 -0.9327 C.ar 1 UNK 0.0414 42 C30 1.0822 -4.6451 -1.7912 C.3 1 UNK 0.4188 43 H 5.5129 -0.2794 1.7591 H 1 UNK 0.1737 44 H1 10.9679 1.8773 1.2562 H 1 UNK 0.0337 45 H2 11.3964 1.8884 -0.4416 H 1 UNK 0.0337 46 H3 9.9009 4.1995 0.5703 H 1 UNK 0.0307 47 H4 8.5258 4.1755 -0.5210 H 1 UNK 0.0307 48 H5 8.6485 2.5861 1.9460 H 1 UNK 0.0304 49 H6 8.3459 0.9593 1.3562 H 1 UNK 0.0304 50 H7 9.9804 4.7345 -2.1507 H 1 UNK 0.0314 51 H8 10.5702 3.0941 -2.0414 H 1 UNK 0.0314 52 H9 10.3076 -2.4462 -0.1527 H 1 UNK 0.0404 53 H10 6.6719 2.0063 -0.2528 H 1 UNK 0.0264 54 H11 6.8226 3.4685 0.6887 H 1 UNK 0.0264 55 H12 8.7337 -2.1655 -2.6936 H 1 UNK 0.0272 56 H13 9.3467 -3.6873 -2.0847 H 1 UNK 0.0272 57 H14 5.9967 0.7680 1.7747 H 1 UNK 0.0230 58 H15 4.9170 2.1100 1.4809 H 1 UNK 0.0230 59 H16 6.1455 2.2316 2.7174 H 1 UNK 0.0230 60 H17 11.0309 -1.2686 -2.7558 H 1 UNK 0.0230 61 H18 10.9062 -2.7148 -3.7285 H 1 UNK 0.0230 62 H19 11.6417 -2.7875 -2.1452 H 1 UNK 0.0230 63 H20 7.4779 -0.6659 0.5733 H 1 UNK 0.0639 64 H21 8.6158 -4.6233 -0.2670 H 1 UNK 0.0620 65 H22 11.1794 6.5529 -0.9816 H 1 UNK 0.0620 66 H23 12.6664 2.6174 -0.8913 H 1 UNK 0.0620 67 H24 6.6377 -5.4331 0.8845 H 1 UNK 0.0618 68 H25 5.0876 -3.8599 1.8917 H 1 UNK 0.0636 69 H26 13.3130 7.3776 -0.1623 H 1 UNK 0.0618 70 H27 14.7976 3.4412 -0.0658 H 1 UNK 0.0618 71 H28 15.1193 5.8210 0.3013 H 1 UNK 0.0618 72 H29 2.1251 -3.8738 2.6782 H 1 UNK 0.0653 73 H30 0.9644 -5.0779 0.9020 H 1 UNK 0.0625 74 H31 2.7936 -2.5447 -1.9106 H 1 UNK 0.0836 @BOND 1 1 8 2 2 1 9 2 3 1 10 1 4 37 1 1 5 42 2 1 6 42 3 1 7 42 4 1 8 5 12 1 9 21 5 2 10 17 6 0 11 21 7 2 12 10 31 1 13 11 37 ar 14 41 11 ar 15 13 12 1 16 12 14 1 17 12 15 1 18 17 13 1 19 14 18 1 20 15 20 1 21 16 17 2 22 16 21 0 23 18 24 1 24 19 16 1 25 19 22 1 26 23 19 1 27 20 25 1 28 22 26 1 29 27 23 ar 30 23 28 ar 31 24 29 ar 32 24 30 ar 33 31 27 ar 34 32 28 ar 35 29 34 ar 36 30 35 ar 37 31 33 ar 38 33 32 ar 39 34 36 ar 40 35 36 ar 41 38 37 ar 42 39 38 ar 43 40 39 ar 44 40 41 ar 45 40 42 1 46 10 43 1 47 13 44 1 48 13 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 18 50 1 54 18 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 22 55 1 59 22 56 1 60 25 57 1 61 25 58 1 62 25 59 1 63 26 60 1 64 26 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 29 65 1 69 30 66 1 70 32 67 1 71 33 68 1 72 34 69 1 73 35 70 1 74 36 71 1 75 38 72 1 76 39 73 1 77 41 74 1 @MOLECULE FDBD00788 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.7885 1.5288 0.3425 S.3 1 UNK -0.0857 2 S1 -1.5744 -4.4356 0.1586 S.O 1 UNK 0.0507 3 O -0.1906 -4.4215 0.7458 O.2 1 UNK -0.2524 4 N 3.7966 -0.6396 -0.8963 N.4 1 UNK 0.2353 5 N1 -0.7851 0.7363 0.4676 N.pl3 1 UNK -0.2981 6 C 2.9264 -0.2192 0.2263 C.3 1 UNK -0.0197 7 C1 3.4853 1.0568 0.8879 C.3 1 UNK -0.0094 8 C2 1.4842 0.0650 -0.2169 C.3 1 UNK 0.0064 9 C3 4.9268 0.8759 1.3456 C.3 1 UNK -0.0432 10 C4 5.1786 -0.8714 -0.4406 C.3 1 UNK -0.0319 11 C5 5.7845 0.3789 0.1925 C.3 1 UNK -0.0123 12 C6 0.5693 0.4316 0.9469 C.3 1 UNK 0.0224 13 C7 3.3034 -1.8455 -1.5679 C.3 1 UNK -0.0428 14 C8 -1.7018 -0.3412 0.3725 C.ar 1 UNK 0.0490 15 C9 -1.0528 2.0713 0.0720 C.ar 1 UNK 0.0479 16 C10 -3.0889 -0.1088 0.2855 C.ar 1 UNK 0.0342 17 C11 -2.3754 2.5426 -0.0451 C.ar 1 UNK 0.0341 18 C12 -1.2732 -1.6857 0.3243 C.ar 1 UNK -0.0235 19 C13 -0.0189 2.9755 -0.2563 C.ar 1 UNK -0.0393 20 C14 -3.9932 -1.1808 0.1834 C.ar 1 UNK -0.0451 21 C15 -2.1760 -2.7472 0.2177 C.ar 1 UNK 0.0404 22 C16 -2.6354 3.8652 -0.4460 C.ar 1 UNK -0.0462 23 C17 -3.5377 -2.4946 0.1504 C.ar 1 UNK -0.0448 24 C18 -0.2831 4.2875 -0.6591 C.ar 1 UNK -0.0599 25 C19 -1.5926 4.7337 -0.7512 C.ar 1 UNK -0.0606 26 C20 -1.3875 -4.5580 -1.6401 C.3 1 UNK 0.0163 27 H 3.7812 0.1281 -1.5677 H 1 UNK 0.2033 28 H1 2.9146 -1.0355 0.9180 H 1 UNK 0.0851 29 H2 2.8808 1.2992 1.7369 H 1 UNK 0.0320 30 H3 3.4645 1.8425 0.1619 H 1 UNK 0.0320 31 H4 1.0950 -0.8094 -0.6953 H 1 UNK 0.0335 32 H5 1.5109 0.9029 -0.8818 H 1 UNK 0.0335 33 H6 4.9579 0.1625 2.1425 H 1 UNK 0.0269 34 H7 5.3070 1.8173 1.6835 H 1 UNK 0.0269 35 H8 5.7764 -1.1589 -1.2802 H 1 UNK 0.0814 36 H9 5.1593 -1.6432 0.3003 H 1 UNK 0.0814 37 H10 6.7627 0.1468 0.5587 H 1 UNK 0.0317 38 H11 5.8351 1.1471 -0.5506 H 1 UNK 0.0317 39 H12 0.5233 -0.3908 1.6299 H 1 UNK 0.0470 40 H13 0.9642 1.2982 1.4347 H 1 UNK 0.0470 41 H14 3.3111 -2.6652 -0.8802 H 1 UNK 0.0778 42 H15 3.9348 -2.0732 -2.4012 H 1 UNK 0.0778 43 H16 2.3043 -1.6784 -1.9126 H 1 UNK 0.0778 44 H17 -0.2628 -1.8907 0.3691 H 1 UNK 0.0648 45 H18 0.9612 2.6579 -0.1970 H 1 UNK 0.0636 46 H19 -5.0062 -0.9906 0.1324 H 1 UNK 0.0630 47 H20 -3.6108 4.1952 -0.5145 H 1 UNK 0.0629 48 H21 -4.2082 -3.2756 0.0764 H 1 UNK 0.0630 49 H22 0.4963 4.9240 -0.8879 H 1 UNK 0.0618 50 H23 -1.7921 5.7030 -1.0440 H 1 UNK 0.0618 51 H24 -1.0231 -5.5311 -1.8954 H 1 UNK 0.0368 52 H25 -0.6932 -3.8172 -1.9778 H 1 UNK 0.0368 53 H26 -2.3359 -4.3979 -2.1089 H 1 UNK 0.0368 @BOND 1 1 16 1 2 1 17 1 3 2 3 2 4 2 21 1 5 2 26 1 6 4 6 1 7 4 10 1 8 4 13 1 9 5 12 1 10 5 14 1 11 5 15 1 12 6 7 1 13 6 8 1 14 7 9 1 15 8 12 1 16 9 11 1 17 10 11 1 18 14 16 ar 19 14 18 ar 20 15 17 ar 21 15 19 ar 22 16 20 ar 23 17 22 ar 24 18 21 ar 25 19 24 ar 26 20 23 ar 27 21 23 ar 28 22 25 ar 29 24 25 ar 30 4 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 13 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 @MOLECULE FDBD00789 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.1037 -0.5222 -0.3220 N.4 1 UNK 0.2248 2 C 0.1332 -0.4514 -0.2367 C.3 1 UNK 0.0214 3 C1 -2.0432 0.7465 -1.1597 C.3 1 UNK 0.0098 4 C2 0.1203 -0.4287 -1.8040 C.3 1 UNK -0.0385 5 C3 -1.1612 0.2767 -2.3409 C.3 1 UNK -0.0411 6 C4 0.0078 1.0251 0.1873 C.ar 1 UNK -0.0331 7 C5 -1.1804 -1.1504 0.1655 C.ar 1 UNK -0.0331 8 C6 1.4020 -1.1494 0.2612 C.3 1 UNK -0.0345 9 C7 -1.1625 1.6570 -0.3154 C.ar 1 UNK -0.0359 10 C8 -2.3403 -0.4996 -0.3371 C.ar 1 UNK -0.0359 11 C9 2.6532 -0.4777 -0.2951 C.3 1 UNK -0.0115 12 C10 0.8889 1.7469 0.9858 C.ar 1 UNK -0.0574 13 C11 -1.3181 -2.2938 0.9457 C.ar 1 UNK -0.0574 14 C12 -1.4417 2.9869 -0.0256 C.ar 1 UNK -0.0577 15 C13 -3.6125 -0.9880 -0.0655 C.ar 1 UNK -0.0577 16 C14 3.9148 -1.1591 0.2321 C.3 1 UNK -0.0339 17 C15 0.6064 3.0853 1.2742 C.ar 1 UNK -0.0615 18 C16 -2.5992 -2.7838 1.2159 C.ar 1 UNK -0.0615 19 C17 -0.5481 3.7000 0.7728 C.ar 1 UNK -0.0615 20 C18 -3.7362 -2.1371 0.7145 C.ar 1 UNK -0.0615 21 C19 6.3133 -1.1834 0.1470 C.3 1 UNK -0.0449 22 H 5.1241 0.4558 -0.0330 H 1 UNK 0.2011 23 H1 5.0672 -0.5923 -1.3389 H 1 UNK 0.2011 24 H2 -2.9402 1.2395 -1.4716 H 1 UNK 0.0397 25 H3 0.1453 -1.4343 -2.1689 H 1 UNK 0.0277 26 H4 0.9769 0.1146 -2.1445 H 1 UNK 0.0277 27 H5 -0.8784 1.1237 -2.9304 H 1 UNK 0.0275 28 H6 -1.7167 -0.4143 -2.9399 H 1 UNK 0.0275 29 H7 1.3849 -2.1718 -0.0540 H 1 UNK 0.0279 30 H8 1.4282 -1.0851 1.3289 H 1 UNK 0.0279 31 H9 2.6602 0.5506 0.0006 H 1 UNK 0.0317 32 H10 2.6402 -0.5584 -1.3620 H 1 UNK 0.0317 33 H11 1.7403 1.3001 1.3605 H 1 UNK 0.0621 34 H12 -0.4851 -2.7742 1.3203 H 1 UNK 0.0621 35 H13 -2.2936 3.4380 -0.3940 H 1 UNK 0.0621 36 H14 -4.4494 -0.5096 -0.4339 H 1 UNK 0.0621 37 H15 3.9379 -1.0819 1.2991 H 1 UNK 0.0814 38 H16 3.9028 -2.1881 -0.0611 H 1 UNK 0.0814 39 H17 1.2568 3.6275 1.8641 H 1 UNK 0.0618 40 H18 -2.7087 -3.6329 1.7922 H 1 UNK 0.0618 41 H19 -0.7390 4.6893 0.9962 H 1 UNK 0.0618 42 H20 -4.6735 -2.5145 0.9243 H 1 UNK 0.0618 43 H21 6.3650 -1.1176 1.2137 H 1 UNK 0.0777 44 H22 7.1697 -0.7062 -0.2817 H 1 UNK 0.0777 45 H23 6.2941 -2.2122 -0.1464 H 1 UNK 0.0777 @BOND 1 1 16 1 2 1 21 1 3 2 4 1 4 2 6 1 5 2 7 1 6 2 8 1 7 3 5 1 8 3 9 1 9 3 10 1 10 4 5 1 11 6 9 ar 12 6 12 ar 13 7 10 ar 14 7 13 ar 15 8 11 1 16 9 14 ar 17 10 15 ar 18 11 16 1 19 12 17 ar 20 13 18 ar 21 14 19 ar 22 15 20 ar 23 17 19 ar 24 18 20 ar 25 1 22 1 26 1 23 1 27 3 24 1 28 4 25 1 29 4 26 1 30 5 27 1 31 5 28 1 32 8 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 21 45 1 @MOLECULE FDBD00790 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1680 -2.1606 0.0819 O.3 1 UNK -0.5062 2 N 3.9454 0.8751 0.0431 N.pl3 1 UNK -0.2335 3 N1 2.9022 -1.0410 -0.6435 N.2 1 UNK -0.0837 4 C -3.4522 0.3014 -0.5202 C.3 1 UNK -0.0092 5 C1 -1.9997 0.2191 -0.0222 C.ar 1 UNK -0.0001 6 C2 0.5967 0.1104 0.8627 C.ar 1 UNK -0.0266 7 C3 -1.4524 -1.0108 0.2455 C.ar 1 UNK 0.1237 8 C4 -0.1331 -1.0664 0.6951 C.ar 1 UNK -0.0048 9 C5 0.0075 1.3427 0.5804 C.ar 1 UNK -0.0460 10 C6 -1.3118 1.3983 0.1309 C.ar 1 UNK -0.0514 11 C7 -3.8391 1.7781 -0.7517 C.3 1 UNK -0.0559 12 C8 -4.3985 -0.3122 0.5344 C.3 1 UNK -0.0559 13 C9 -3.7012 -0.4491 -1.8481 C.3 1 UNK -0.0559 14 C10 2.0114 0.0527 1.3456 C.3 1 UNK 0.0759 15 C11 2.9732 -0.0563 0.2088 C.2 1 UNK 0.2854 16 C12 0.4928 -2.3908 0.9969 C.3 1 UNK -0.0360 17 C13 0.7662 2.6178 0.7540 C.3 1 UNK -0.0394 18 C14 4.7281 0.5411 -1.1096 C.3 1 UNK 0.1194 19 C15 4.0325 -0.7495 -1.5842 C.3 1 UNK 0.1671 20 H -3.0541 -2.1220 -0.2202 H 1 UNK 0.2922 21 H1 4.0903 1.6571 0.6233 H 1 UNK 0.2912 22 H2 -1.7602 2.3032 -0.0815 H 1 UNK 0.0624 23 H3 -3.6802 2.3338 0.1488 H 1 UNK 0.0238 24 H4 -4.8706 1.8371 -1.0300 H 1 UNK 0.0238 25 H5 -3.2346 2.1867 -1.5343 H 1 UNK 0.0238 26 H6 -4.2560 0.1826 1.4724 H 1 UNK 0.0238 27 H7 -4.1822 -1.3543 0.6444 H 1 UNK 0.0238 28 H8 -5.4131 -0.1901 0.2172 H 1 UNK 0.0238 29 H9 -3.0614 -0.0514 -2.6080 H 1 UNK 0.0238 30 H10 -4.7228 -0.3256 -2.1414 H 1 UNK 0.0238 31 H11 -3.4918 -1.4898 -1.7143 H 1 UNK 0.0238 32 H12 2.1271 -0.7997 1.9820 H 1 UNK 0.0436 33 H13 2.2217 0.9567 1.8780 H 1 UNK 0.0436 34 H14 1.4997 -2.2425 1.3270 H 1 UNK 0.0279 35 H15 0.4923 -2.9950 0.1138 H 1 UNK 0.0279 36 H16 -0.0659 -2.8824 1.7657 H 1 UNK 0.0279 37 H17 1.7543 2.4003 1.1021 H 1 UNK 0.0278 38 H18 0.2646 3.2369 1.4682 H 1 UNK 0.0278 39 H19 0.8230 3.1295 -0.1840 H 1 UNK 0.0278 40 H20 5.7506 0.3621 -0.8502 H 1 UNK 0.0765 41 H21 4.7702 1.3133 -1.8491 H 1 UNK 0.0765 42 H22 3.6537 -0.6140 -2.5757 H 1 UNK 0.0829 43 H23 4.7269 -1.5635 -1.5936 H 1 UNK 0.0829 @BOND 1 1 7 1 2 2 15 1 3 2 18 1 4 3 15 2 5 3 19 1 6 4 5 1 7 4 11 1 8 4 12 1 9 4 13 1 10 5 7 ar 11 5 10 ar 12 6 8 ar 13 6 9 ar 14 6 14 1 15 7 8 ar 16 8 16 1 17 9 10 ar 18 9 17 1 19 14 15 1 20 18 19 1 21 1 20 1 22 2 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 16 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 @MOLECULE FDBD00791 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2626 -2.1794 -0.1866 O.3 1 UNK -0.5061 2 O1 2.2319 1.3945 -0.4792 O.co2 1 UNK -0.5445 3 O2 2.4659 -0.6561 0.4730 O.co2 1 UNK -0.5445 4 C 0.2790 0.2094 0.0344 C.ar 1 UNK 0.0387 5 C1 -0.4094 -0.9983 -0.0809 C.ar 1 UNK 0.1257 6 C2 -0.4275 1.4075 0.1399 C.ar 1 UNK -0.0494 7 C3 -1.8043 -1.0077 -0.0907 C.ar 1 UNK -0.0195 8 C4 -1.8223 1.3979 0.1300 C.ar 1 UNK -0.0609 9 C5 -2.5108 0.1904 0.0146 C.ar 1 UNK -0.0583 10 C6 1.7349 0.2418 0.0455 C.2 1 UNK 0.0752 11 H 1.1996 -2.1874 -0.1814 H 1 UNK 0.2922 12 H1 0.0818 2.3010 0.2253 H 1 UNK 0.0625 13 H2 -2.3136 -1.9012 -0.1759 H 1 UNK 0.0654 14 H3 -2.3449 2.2844 0.2081 H 1 UNK 0.0618 15 H4 -3.5427 0.1834 0.0071 H 1 UNK 0.0619 @BOND 1 1 5 1 2 2 10 ar 3 3 10 ar 4 4 5 ar 5 4 6 ar 6 4 10 1 7 5 7 ar 8 6 8 ar 9 7 9 ar 10 8 9 ar 11 1 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 15 1 @MOLECULE FDBD00792 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0853 -2.4574 0.3739 O.2 1 UNK -0.2860 2 N 1.5729 0.4184 -0.2447 N.4 1 UNK 0.2424 3 C 1.2901 -0.5293 0.8326 C.3 1 UNK 0.0403 4 C1 1.7022 -0.2828 -1.5215 C.3 1 UNK -0.0341 5 C2 2.7889 1.1765 0.0476 C.3 1 UNK -0.0341 6 C3 -0.0179 -1.2338 0.4890 C.2 1 UNK 0.2100 7 C4 2.4235 -1.5417 0.9332 C.3 1 UNK -0.0142 8 C5 1.9319 0.6741 -2.6460 C.3 1 UNK -0.0244 9 C6 2.6774 1.9015 1.3496 C.3 1 UNK -0.0244 10 C7 -1.2530 -0.4254 0.2668 C.ar 1 UNK 0.0231 11 C8 -1.3895 0.7672 0.9394 C.ar 1 UNK -0.0511 12 C9 -2.2067 -0.9046 -0.6015 C.ar 1 UNK -0.0511 13 C10 -2.5439 1.5224 0.7321 C.ar 1 UNK -0.0611 14 C11 -3.3609 -0.1493 -0.8088 C.ar 1 UNK -0.0611 15 C12 -3.5294 1.0642 -0.1421 C.ar 1 UNK -0.0617 16 H 0.7930 1.0723 -0.3128 H 1 UNK 0.2040 17 H1 1.2063 -0.0266 1.7734 H 1 UNK 0.0934 18 H2 0.8037 -0.8325 -1.7097 H 1 UNK 0.0812 19 H3 2.5435 -0.9412 -1.4614 H 1 UNK 0.0812 20 H4 2.9524 1.8881 -0.7346 H 1 UNK 0.0812 21 H5 3.6072 0.4902 0.1124 H 1 UNK 0.0812 22 H6 2.5251 -2.0571 0.0010 H 1 UNK 0.0289 23 H7 2.2047 -2.2462 1.7083 H 1 UNK 0.0289 24 H8 3.3369 -1.0331 1.1609 H 1 UNK 0.0289 25 H9 1.0993 1.3419 -2.7218 H 1 UNK 0.0281 26 H10 2.0372 0.1301 -3.5614 H 1 UNK 0.0281 27 H11 2.8236 1.2355 -2.4601 H 1 UNK 0.0281 28 H12 1.8628 2.5937 1.3037 H 1 UNK 0.0281 29 H13 3.5864 2.4325 1.5411 H 1 UNK 0.0281 30 H14 2.5032 1.1973 2.1362 H 1 UNK 0.0281 31 H15 -0.6534 1.0960 1.5836 H 1 UNK 0.0625 32 H16 -2.0709 -1.8039 -1.0891 H 1 UNK 0.0625 33 H17 -2.6687 2.4201 1.2256 H 1 UNK 0.0618 34 H18 -4.0902 -0.4884 -1.4555 H 1 UNK 0.0618 35 H19 -4.3833 1.6231 -0.2956 H 1 UNK 0.0618 @BOND 1 1 6 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 10 11 ar 11 10 12 ar 12 11 13 ar 13 12 14 ar 14 13 15 ar 15 14 15 ar 16 2 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 7 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 11 31 1 32 12 32 1 33 13 33 1 34 14 34 1 35 15 35 1 @MOLECULE FDBD00793 68 69 0 0 0 SMALL USER_CHARGES @ATOM 1 O 9.2919 3.4138 0.9890 O.3 1 UNK -0.3798 2 O1 1.5241 -4.7459 -1.0924 O.3 1 UNK -0.3819 3 O2 2.5649 -10.9158 0.0025 O.3 1 UNK -0.5064 4 O3 0.0133 -9.6481 1.4505 O.3 1 UNK -0.3903 5 N 3.9536 -3.2354 -0.5803 N.4 1 UNK 0.2291 6 C 6.4563 -0.5967 0.5257 C.3 1 UNK -0.0482 7 C1 6.6231 0.8877 0.1536 C.3 1 UNK -0.0508 8 C2 5.2040 -1.1616 -0.1689 C.3 1 UNK -0.0126 9 C3 7.9131 1.4316 0.7941 C.3 1 UNK -0.0295 10 C4 5.0198 -2.6359 0.2340 C.3 1 UNK -0.0336 11 C5 3.7817 -4.6426 -0.1932 C.3 1 UNK -0.0028 12 C6 8.0402 2.9356 0.4912 C.3 1 UNK 0.0477 13 C7 2.8245 -5.3351 -1.1809 C.3 1 UNK 0.1197 14 C8 10.7579 5.3244 1.2570 C.3 1 UNK -0.0292 15 C9 10.8120 6.8611 1.1671 C.3 1 UNK -0.0470 16 C10 9.3992 4.8169 0.7389 C.3 1 UNK 0.0477 17 C11 2.7494 -6.8243 -0.8603 C.ar 1 UNK -0.0135 18 C12 10.8337 7.3003 -0.3092 C.3 1 UNK -0.0276 19 C13 2.0809 -7.2671 0.2842 C.ar 1 UNK -0.0471 20 C14 10.8693 8.8224 -0.3813 C.ar 1 UNK -0.0474 21 C15 3.3521 -7.7482 -1.7176 C.ar 1 UNK -0.0525 22 C16 2.0162 -8.6324 0.5730 C.ar 1 UNK 0.0195 23 C17 3.2906 -9.1134 -1.4275 C.ar 1 UNK -0.0195 24 C18 2.6234 -9.5563 -0.2826 C.ar 1 UNK 0.1222 25 C19 9.6758 9.5487 -0.4071 C.ar 1 UNK -0.0586 26 C20 12.0961 9.4902 -0.4225 C.ar 1 UNK -0.0586 27 C21 1.2816 -9.1036 1.8238 C.3 1 UNK 0.0727 28 C22 9.7094 10.9441 -0.4691 C.ar 1 UNK -0.0615 29 C23 12.1293 10.8856 -0.4849 C.ar 1 UNK -0.0615 30 C24 10.9360 11.6125 -0.5074 C.ar 1 UNK -0.0617 31 H 1.5831 -3.7998 -1.2979 H 1 UNK 0.2105 32 H1 2.1179 -11.2148 0.7698 H 1 UNK 0.2921 33 H2 -0.4559 -9.9486 2.2445 H 1 UNK 0.2098 34 H3 4.2070 -3.1817 -1.5669 H 1 UNK 0.2014 35 H4 3.0811 -2.7295 -0.4279 H 1 UNK 0.2014 36 H5 6.3481 -0.6887 1.5862 H 1 UNK 0.0267 37 H6 7.3188 -1.1437 0.2067 H 1 UNK 0.0267 38 H7 5.7830 1.4432 0.5149 H 1 UNK 0.0266 39 H8 6.6825 0.9858 -0.9102 H 1 UNK 0.0266 40 H9 5.3225 -1.0933 -1.2301 H 1 UNK 0.0317 41 H10 4.3443 -0.5986 0.1291 H 1 UNK 0.0317 42 H11 8.7579 0.9136 0.3904 H 1 UNK 0.0287 43 H12 7.8766 1.2823 1.8530 H 1 UNK 0.0287 44 H13 5.9343 -3.1672 0.0717 H 1 UNK 0.0814 45 H14 4.7537 -2.6928 1.2688 H 1 UNK 0.0814 46 H15 3.3727 -4.6932 0.7943 H 1 UNK 0.0843 47 H16 4.7311 -5.1357 -0.2125 H 1 UNK 0.0843 48 H17 7.9926 3.0925 -0.5662 H 1 UNK 0.0560 49 H18 7.2402 3.4654 0.9648 H 1 UNK 0.0560 50 H19 3.1921 -5.2098 -2.1779 H 1 UNK 0.0698 51 H20 10.8837 5.0239 2.2762 H 1 UNK 0.0287 52 H21 11.5411 4.9085 0.6582 H 1 UNK 0.0287 53 H22 11.6964 7.2140 1.6551 H 1 UNK 0.0269 54 H23 9.9468 7.2722 1.6439 H 1 UNK 0.0269 55 H24 8.6091 5.3315 1.2447 H 1 UNK 0.0560 56 H25 9.3258 4.9999 -0.3128 H 1 UNK 0.0560 57 H26 9.9554 6.9395 -0.8024 H 1 UNK 0.0313 58 H27 11.7008 6.8982 -0.7901 H 1 UNK 0.0313 59 H28 1.6345 -6.5848 0.9168 H 1 UNK 0.0626 60 H29 3.8427 -7.4222 -2.5650 H 1 UNK 0.0622 61 H30 3.7384 -9.7954 -2.0595 H 1 UNK 0.0654 62 H31 8.7701 9.0547 -0.3804 H 1 UNK 0.0620 63 H32 12.9771 8.9530 -0.4068 H 1 UNK 0.0620 64 H33 1.8619 -9.8551 2.3172 H 1 UNK 0.0608 65 H34 1.1353 -8.2763 2.4864 H 1 UNK 0.0608 66 H35 8.8283 11.4812 -0.4866 H 1 UNK 0.0618 67 H36 13.0350 11.3794 -0.5144 H 1 UNK 0.0618 68 H37 10.9606 12.6432 -0.5523 H 1 UNK 0.0618 @BOND 1 12 1 1 2 1 16 1 3 13 2 1 4 24 3 1 5 27 4 1 6 5 10 1 7 11 5 1 8 6 7 1 9 8 6 1 10 7 9 1 11 10 8 1 12 9 12 1 13 13 11 1 14 17 13 1 15 14 15 1 16 16 14 1 17 15 18 1 18 19 17 ar 19 17 21 ar 20 18 20 1 21 22 19 ar 22 20 25 ar 23 20 26 ar 24 21 23 ar 25 22 24 ar 26 22 27 1 27 23 24 ar 28 25 28 ar 29 26 29 ar 30 28 30 ar 31 29 30 ar 32 2 31 1 33 3 32 1 34 4 33 1 35 5 34 1 36 5 35 1 37 6 36 1 38 6 37 1 39 7 38 1 40 7 39 1 41 8 40 1 42 8 41 1 43 9 42 1 44 9 43 1 45 10 44 1 46 10 45 1 47 11 46 1 48 11 47 1 49 12 48 1 50 12 49 1 51 13 50 1 52 14 51 1 53 14 52 1 54 15 53 1 55 15 54 1 56 16 55 1 57 16 56 1 58 18 57 1 59 18 58 1 60 19 59 1 61 21 60 1 62 23 61 1 63 25 62 1 64 26 63 1 65 27 64 1 66 27 65 1 67 28 66 1 68 29 67 1 69 30 68 1 @MOLECULE FDBD00794 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.3615 -0.4334 -2.4629 Cl 1 UNK -0.0813 2 Cl1 0.9436 1.1817 2.7219 Cl 1 UNK -0.0816 3 O -3.8813 1.5631 -1.3395 O.co2 1 UNK -0.5446 4 O1 -2.0978 2.4822 -0.2914 O.co2 1 UNK -0.5446 5 N -0.1023 0.5398 -0.0358 N.pl3 1 UNK -0.3117 6 C 1.2812 0.3546 0.1396 C.ar 1 UNK 0.0687 7 C1 -1.2109 -0.3184 0.1391 C.ar 1 UNK 0.0403 8 C2 3.4491 -0.2795 -0.7416 C.ar 1 UNK -0.0302 9 C3 2.0775 -0.0974 -0.9194 C.ar 1 UNK 0.0664 10 C4 -2.5087 0.1282 -0.1102 C.ar 1 UNK 0.0184 11 C5 1.8756 0.6217 1.3784 C.ar 1 UNK 0.0635 12 C6 4.0337 -0.0113 0.4960 C.ar 1 UNK -0.0560 13 C7 -0.9943 -1.6284 0.5669 C.ar 1 UNK -0.0399 14 C8 3.2471 0.4393 1.5560 C.ar 1 UNK -0.0412 15 C9 -3.5896 -0.7353 0.0681 C.ar 1 UNK -0.0511 16 C10 4.3324 -0.7606 -1.8478 C.3 1 UNK -0.0383 17 C11 -2.0752 -2.4917 0.7451 C.ar 1 UNK -0.0600 18 C12 -3.3728 -2.0452 0.4958 C.ar 1 UNK -0.0610 19 C13 -2.7688 1.4905 -0.5581 C.2 1 UNK 0.0734 20 H -0.3455 1.4441 -0.3398 H 1 UNK 0.1522 21 H1 5.0484 -0.1463 0.6274 H 1 UNK 0.0621 22 H2 -0.0342 -1.9588 0.7515 H 1 UNK 0.0636 23 H3 3.6797 0.6378 2.4717 H 1 UNK 0.0633 24 H4 -4.5497 -0.4050 -0.1164 H 1 UNK 0.0625 25 H5 3.7458 -0.9220 -2.7280 H 1 UNK 0.0278 26 H6 4.7999 -1.6782 -1.5575 H 1 UNK 0.0278 27 H7 5.0836 -0.0258 -2.0496 H 1 UNK 0.0278 28 H8 -1.9148 -3.4608 1.0614 H 1 UNK 0.0618 29 H9 -4.1726 -2.6839 0.6278 H 1 UNK 0.0618 @BOND 1 1 9 1 2 2 11 1 3 3 19 ar 4 4 19 ar 5 5 6 1 6 5 7 1 7 6 9 ar 8 6 11 ar 9 7 10 ar 10 7 13 ar 11 8 9 ar 12 8 12 ar 13 8 16 1 14 10 15 ar 15 10 19 1 16 11 14 ar 17 12 14 ar 18 13 17 ar 19 15 18 ar 20 17 18 ar 21 5 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 15 24 1 26 16 25 1 27 16 26 1 28 16 27 1 29 17 28 1 30 18 29 1 @MOLECULE FDBD00795 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1388 -0.1020 -0.3662 O.3 1 UNK -0.4586 2 O1 3.8959 0.0581 0.5328 O.3 1 UNK -0.4554 3 O2 0.1073 -0.0071 1.5767 O.2 1 UNK -0.2498 4 N -4.7896 -0.1421 0.2722 N.4 1 UNK 0.2432 5 C -3.5404 -0.1719 -0.5295 C.3 1 UNK 0.0047 6 C1 -4.8578 1.1310 1.1265 C.3 1 UNK -0.0331 7 C2 -6.0233 -0.1716 -0.6402 C.3 1 UNK -0.0331 8 C3 -4.8622 -1.3528 1.2127 C.3 1 UNK -0.0412 9 C4 -2.3461 -0.1103 0.4022 C.3 1 UNK 0.1321 10 C5 -4.7881 2.3421 0.2223 C.3 1 UNK -0.0244 11 C6 -6.0213 -1.4565 -1.4393 C.3 1 UNK -0.0244 12 C7 1.1923 -0.0464 -0.5747 C.3 1 UNK 0.1131 13 C8 0.0156 -0.0481 0.3573 C.2 1 UNK 0.3194 14 C9 1.9774 1.2301 -0.4205 C.ar 1 UNK 0.0131 15 C10 2.0415 -1.2686 -0.3411 C.ar 1 UNK 0.0131 16 C11 3.2624 1.2109 0.1319 C.ar 1 UNK 0.1327 17 C12 3.3232 -1.1487 0.2063 C.ar 1 UNK 0.1327 18 C13 1.4255 2.4584 -0.8139 C.ar 1 UNK -0.0540 19 C14 1.5538 -2.5462 -0.6545 C.ar 1 UNK -0.0540 20 C15 3.9782 2.3991 0.3035 C.ar 1 UNK -0.0190 21 C16 4.0992 -2.2852 0.4507 C.ar 1 UNK -0.0190 22 C17 2.1432 3.6436 -0.6486 C.ar 1 UNK -0.0612 23 C18 2.3315 -3.6801 -0.4166 C.ar 1 UNK -0.0612 24 C19 3.4180 3.6139 -0.0877 C.ar 1 UNK -0.0583 25 C20 3.6027 -3.5495 0.1378 C.ar 1 UNK -0.0583 26 H -3.5207 0.6681 -1.1920 H 1 UNK 0.0849 27 H1 -3.5028 -1.0754 -1.1015 H 1 UNK 0.0849 28 H2 -4.0351 1.1474 1.8105 H 1 UNK 0.0812 29 H3 -5.7755 1.1457 1.6765 H 1 UNK 0.0812 30 H4 -5.9951 0.6646 -1.3072 H 1 UNK 0.0812 31 H5 -6.9113 -0.1198 -0.0454 H 1 UNK 0.0812 32 H6 -4.0102 -1.3532 1.8599 H 1 UNK 0.0778 33 H7 -4.8716 -2.2533 0.6348 H 1 UNK 0.0778 34 H8 -5.7555 -1.2959 1.7990 H 1 UNK 0.0778 35 H9 -2.3995 0.7813 0.9914 H 1 UNK 0.0752 36 H10 -2.3524 -0.9652 1.0456 H 1 UNK 0.0752 37 H11 -3.8697 2.3251 -0.3265 H 1 UNK 0.0281 38 H12 -4.8334 3.2323 0.8143 H 1 UNK 0.0281 39 H13 -5.6119 2.3254 -0.4603 H 1 UNK 0.0281 40 H14 -5.1325 -1.5059 -2.0331 H 1 UNK 0.0281 41 H15 -6.8791 -1.4803 -2.0785 H 1 UNK 0.0281 42 H16 -6.0509 -2.2919 -0.7714 H 1 UNK 0.0281 43 H17 0.8457 -0.0866 -1.5862 H 1 UNK 0.0514 44 H18 0.4810 2.4856 -1.2289 H 1 UNK 0.0622 45 H19 0.6122 -2.6482 -1.0643 H 1 UNK 0.0622 46 H20 4.9221 2.3769 0.7201 H 1 UNK 0.0654 47 H21 5.0403 -2.1882 0.8630 H 1 UNK 0.0654 48 H22 1.7295 4.5424 -0.9419 H 1 UNK 0.0618 49 H23 1.9648 -4.6157 -0.6515 H 1 UNK 0.0618 50 H24 3.9473 4.4909 0.0381 H 1 UNK 0.0619 51 H25 4.1766 -4.3883 0.3168 H 1 UNK 0.0619 @BOND 1 1 9 1 2 1 13 1 3 2 16 1 4 2 17 1 5 3 13 2 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 6 10 1 12 7 11 1 13 12 13 1 14 12 14 1 15 12 15 1 16 14 16 ar 17 14 18 ar 18 15 17 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 24 ar 25 21 25 ar 26 22 24 ar 27 23 25 ar 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 25 51 1 @MOLECULE FDBD00796 80 85 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3250 1.6256 -0.7577 N.4 1 UNK 0.2477 2 N1 4.3188 1.6750 0.7415 N.4 1 UNK 0.2477 3 C -4.5842 0.4600 0.1287 C.3 1 UNK 0.0333 4 C1 4.5909 0.4578 -0.1540 C.3 1 UNK 0.0333 5 C2 -2.8877 1.5914 -1.2923 C.3 1 UNK -0.0297 6 C3 2.9293 1.6498 1.2584 C.3 1 UNK -0.0297 7 C4 -1.9192 1.6014 -0.1190 C.3 1 UNK -0.0124 8 C5 1.9612 1.6399 0.0848 C.3 1 UNK -0.0124 9 C6 -5.9942 0.4368 0.6917 C.ar 1 UNK 0.0126 10 C7 -4.5184 -0.8718 -0.5978 C.ar 1 UNK 0.0126 11 C8 6.0138 0.4083 -0.6821 C.ar 1 UNK 0.0126 12 C9 4.4882 -0.8649 0.5846 C.ar 1 UNK 0.0126 13 C10 -0.4691 1.6145 -0.6044 C.3 1 UNK -0.0481 14 C11 0.5108 1.6605 0.5693 C.3 1 UNK -0.0481 15 C12 -4.5211 2.9415 0.0057 C.3 1 UNK -0.0406 16 C13 -5.2827 1.6191 -1.9559 C.3 1 UNK -0.0406 17 C14 4.5700 2.9422 -0.0883 C.3 1 UNK -0.0406 18 C15 5.3317 1.6530 1.8952 C.3 1 UNK -0.0406 19 C16 -6.6492 -0.7613 0.3273 C.ar 1 UNK -0.0086 20 C17 -5.7428 -1.5649 -0.4649 C.ar 1 UNK -0.0086 21 C18 6.6422 -0.7950 -0.2891 C.ar 1 UNK -0.0086 22 C19 5.7053 -1.5770 0.4891 C.ar 1 UNK -0.0086 23 C20 -6.6323 1.4052 1.4489 C.ar 1 UNK -0.0523 24 C21 -3.4636 -1.4047 -1.3202 C.ar 1 UNK -0.0523 25 C22 6.6842 1.3591 -1.4337 C.ar 1 UNK -0.0523 26 C23 3.4084 -1.3748 1.2865 C.ar 1 UNK -0.0523 27 C24 -7.9532 -1.0013 0.7285 C.ar 1 UNK -0.0536 28 C25 -5.9162 -2.8075 -1.0523 C.ar 1 UNK -0.0536 29 C26 7.9520 -1.0580 -0.6557 C.ar 1 UNK -0.0536 30 C27 5.8462 -2.8154 1.0937 C.ar 1 UNK -0.0536 31 C28 -7.9464 1.1626 1.8531 C.ar 1 UNK -0.0613 32 C29 -3.6388 -2.6569 -1.9119 C.ar 1 UNK -0.0613 33 C30 8.0041 1.0934 -1.8030 C.ar 1 UNK -0.0613 34 C31 3.5510 -2.6229 1.8957 C.ar 1 UNK -0.0613 35 C32 -8.6001 -0.0291 1.4972 C.ar 1 UNK -0.0612 36 C33 -4.8528 -3.3518 -1.7787 C.ar 1 UNK -0.0612 37 C34 8.6315 -0.1036 -1.4186 C.ar 1 UNK -0.0612 38 C35 4.7576 -3.3363 1.7995 C.ar 1 UNK -0.0612 39 H -3.8282 0.5754 0.8770 H 1 UNK 0.0958 40 H1 3.8549 0.5758 -0.9216 H 1 UNK 0.0958 41 H2 -2.7139 2.4494 -1.9076 H 1 UNK 0.0815 42 H3 -2.7405 0.7051 -1.8734 H 1 UNK 0.0815 43 H4 2.7549 2.5177 1.8594 H 1 UNK 0.0815 44 H5 2.7823 0.7732 1.8541 H 1 UNK 0.0815 45 H6 -2.0811 0.7267 0.4756 H 1 UNK 0.0317 46 H7 -2.0930 2.4852 0.4585 H 1 UNK 0.0317 47 H8 2.1237 0.7555 -0.4951 H 1 UNK 0.0317 48 H9 2.1349 2.5141 -0.5072 H 1 UNK 0.0317 49 H10 -0.3157 2.4760 -1.2202 H 1 UNK 0.0267 50 H11 -0.2906 0.7162 -1.1577 H 1 UNK 0.0267 51 H12 0.3430 2.5573 1.1283 H 1 UNK 0.0267 52 H13 0.3468 0.7971 1.1796 H 1 UNK 0.0267 53 H14 -3.8612 2.9672 0.8476 H 1 UNK 0.0778 54 H15 -5.5338 3.0100 0.3442 H 1 UNK 0.0778 55 H16 -4.3051 3.7653 -0.6421 H 1 UNK 0.0778 56 H17 -5.1623 0.7079 -2.5037 H 1 UNK 0.0778 57 H18 -5.0625 2.4501 -2.5930 H 1 UNK 0.0778 58 H19 -6.2913 1.6948 -1.6068 H 1 UNK 0.0778 59 H20 3.8746 2.9803 -0.9006 H 1 UNK 0.0778 60 H21 5.5680 2.9241 -0.4738 H 1 UNK 0.0778 61 H22 4.4425 3.8053 0.5312 H 1 UNK 0.0778 62 H23 5.1764 0.7769 2.4895 H 1 UNK 0.0778 63 H24 5.1995 2.5240 2.5025 H 1 UNK 0.0778 64 H25 6.3250 1.6428 1.4976 H 1 UNK 0.0778 65 H26 -6.1504 2.2806 1.7068 H 1 UNK 0.0623 66 H27 -2.5739 -0.8909 -1.4182 H 1 UNK 0.0623 67 H28 6.2215 2.2384 -1.7126 H 1 UNK 0.0623 68 H29 2.5241 -0.8474 1.3571 H 1 UNK 0.0623 69 H30 -8.4349 -1.8756 0.4666 H 1 UNK 0.0624 70 H31 -6.8077 -3.3184 -0.9561 H 1 UNK 0.0624 71 H32 8.4144 -1.9362 -0.3728 H 1 UNK 0.0624 72 H33 6.7322 -3.3401 1.0249 H 1 UNK 0.0624 73 H34 -8.4436 1.8671 2.4201 H 1 UNK 0.0618 74 H35 -2.8675 -3.0772 -2.4536 H 1 UNK 0.0618 75 H36 8.5252 1.7845 -2.3651 H 1 UNK 0.0618 76 H37 2.7608 -3.0262 2.4229 H 1 UNK 0.0618 77 H38 -9.5713 -0.1890 1.8075 H 1 UNK 0.0618 78 H39 -4.9610 -4.2768 -2.2233 H 1 UNK 0.0618 79 H40 9.6075 -0.2807 -1.7034 H 1 UNK 0.0618 80 H41 4.8415 -4.2579 2.2563 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 5 1 3 1 15 1 4 1 16 1 5 2 4 1 6 2 6 1 7 2 17 1 8 2 18 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 7 1 14 6 8 1 15 7 13 1 16 8 14 1 17 9 19 ar 18 9 23 ar 19 10 20 ar 20 10 24 ar 21 11 21 ar 22 11 25 ar 23 12 22 ar 24 12 26 ar 25 13 14 1 26 19 20 1 27 19 27 ar 28 20 28 ar 29 21 22 1 30 21 29 ar 31 22 30 ar 32 23 31 ar 33 24 32 ar 34 25 33 ar 35 26 34 ar 36 27 35 ar 37 28 36 ar 38 29 37 ar 39 30 38 ar 40 31 35 ar 41 32 36 ar 42 33 37 ar 43 34 38 ar 44 3 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 6 43 1 49 6 44 1 50 7 45 1 51 7 46 1 52 8 47 1 53 8 48 1 54 13 49 1 55 13 50 1 56 14 51 1 57 14 52 1 58 15 53 1 59 15 54 1 60 15 55 1 61 16 56 1 62 16 57 1 63 16 58 1 64 17 59 1 65 17 60 1 66 17 61 1 67 18 62 1 68 18 63 1 69 18 64 1 70 23 65 1 71 24 66 1 72 25 67 1 73 26 68 1 74 27 69 1 75 28 70 1 76 29 71 1 77 30 72 1 78 31 73 1 79 32 74 1 80 33 75 1 81 34 76 1 82 35 77 1 83 36 78 1 84 37 79 1 85 38 80 1 @MOLECULE FDBD00797 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7412 -0.3871 -1.9675 O.3 1 UNK -0.3835 2 N -2.6403 -0.5635 0.1240 N.4 1 UNK 0.2353 3 C 1.7363 -1.3745 0.1699 C.3 1 UNK -0.0078 4 C1 1.1326 -0.2612 -0.6679 C.3 1 UNK 0.0985 5 C2 1.4407 -2.7674 -0.3775 C.3 1 UNK -0.0473 6 C3 3.2613 -1.3509 0.1927 C.3 1 UNK -0.0473 7 C4 2.4768 -3.6598 0.2991 C.3 1 UNK -0.0527 8 C5 3.6436 -2.7457 0.6770 C.3 1 UNK -0.0527 9 C6 -0.3926 -0.4761 -0.8552 C.3 1 UNK 0.0208 10 C7 -1.2251 -0.3474 0.4235 C.3 1 UNK -0.0289 11 C8 1.4461 1.1519 -0.1820 C.ar 1 UNK -0.0157 12 C9 -3.1243 0.4458 -0.8282 C.3 1 UNK -0.0319 13 C10 -3.4349 -0.5516 1.3604 C.3 1 UNK -0.0319 14 C11 -4.5906 0.2046 -1.1904 C.3 1 UNK -0.0123 15 C12 -4.9113 -0.8252 1.0699 C.3 1 UNK -0.0123 16 C13 -5.4697 0.1652 0.0544 C.3 1 UNK -0.0434 17 C14 1.6449 1.3600 1.1652 C.ar 1 UNK -0.0558 18 C15 1.5188 2.1696 -1.1076 C.ar 1 UNK -0.0558 19 C16 1.9309 2.6511 1.6092 C.ar 1 UNK -0.0614 20 C17 1.8048 3.4606 -0.6636 C.ar 1 UNK -0.0614 21 C18 2.0108 3.7013 0.6948 C.ar 1 UNK -0.0617 22 H 1.5689 -1.2739 -2.3207 H 1 UNK 0.2106 23 H1 -2.7466 -1.4808 -0.3093 H 1 UNK 0.2033 24 H2 1.2984 -1.1982 1.1301 H 1 UNK 0.0332 25 H3 1.5561 -2.7901 -1.4410 H 1 UNK 0.0269 26 H4 0.4368 -3.0816 -0.1814 H 1 UNK 0.0269 27 H5 3.6202 -0.6021 0.8675 H 1 UNK 0.0269 28 H6 3.6843 -1.1155 -0.7616 H 1 UNK 0.0269 29 H7 2.8062 -4.4228 -0.3748 H 1 UNK 0.0265 30 H8 2.0692 -4.1485 1.1593 H 1 UNK 0.0265 31 H9 3.7863 -2.7446 1.7374 H 1 UNK 0.0265 32 H10 4.5593 -3.0765 0.2333 H 1 UNK 0.0265 33 H11 -0.5433 -1.4582 -1.2522 H 1 UNK 0.0348 34 H12 -0.7265 0.3019 -1.5095 H 1 UNK 0.0348 35 H13 -0.8980 -1.0775 1.1341 H 1 UNK 0.0815 36 H14 -1.0980 0.6352 0.8274 H 1 UNK 0.0815 37 H15 -2.5324 0.3984 -1.7183 H 1 UNK 0.0814 38 H16 -3.0417 1.4100 -0.3718 H 1 UNK 0.0814 39 H17 -3.3424 0.4074 1.8258 H 1 UNK 0.0814 40 H18 -3.0680 -1.3210 2.0071 H 1 UNK 0.0814 41 H19 -4.6733 -0.7298 -1.7051 H 1 UNK 0.0317 42 H20 -4.9217 1.0100 -1.8121 H 1 UNK 0.0317 43 H21 -5.4669 -0.7411 1.9804 H 1 UNK 0.0317 44 H22 -4.9980 -1.8109 0.6627 H 1 UNK 0.0317 45 H23 -6.4590 -0.1340 -0.2223 H 1 UNK 0.0269 46 H24 -5.4895 1.1398 0.4956 H 1 UNK 0.0269 47 H25 1.5834 0.5757 1.8332 H 1 UNK 0.0621 48 H26 1.3646 1.9805 -2.1103 H 1 UNK 0.0621 49 H27 2.0834 2.8292 2.6142 H 1 UNK 0.0618 50 H28 1.8640 4.2377 -1.3401 H 1 UNK 0.0618 51 H29 2.2223 4.6565 1.0233 H 1 UNK 0.0618 @BOND 1 1 4 1 2 2 10 1 3 2 12 1 4 2 13 1 5 3 4 1 6 3 5 1 7 3 6 1 8 4 9 1 9 4 11 1 10 5 7 1 11 6 8 1 12 7 8 1 13 9 10 1 14 11 17 ar 15 11 18 ar 16 12 14 1 17 13 15 1 18 14 16 1 19 15 16 1 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 @MOLECULE FDBD00798 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6938 -0.0724 0.9459 O.3 1 UNK -0.3144 2 O1 3.1643 2.2717 0.4855 O.3 1 UNK -0.3925 3 O2 -1.6610 -2.3653 0.4377 O.2 1 UNK -0.1731 4 N -0.4879 -0.3975 0.1620 N.ar 1 UNK -0.0704 5 N1 -2.8950 -0.4961 0.0704 N.ar 1 UNK 0.0924 6 N2 -4.1535 1.4226 -0.3081 N.pl3 1 UNK -0.2478 7 C 0.8000 -1.0051 0.3218 C.3 1 UNK 0.2662 8 C1 1.4305 -1.4064 -0.9977 C.3 1 UNK 0.0393 9 C2 2.9024 -1.2949 -0.6865 C.3 1 UNK -0.0157 10 C3 2.9551 -0.1025 0.2556 C.3 1 UNK 0.0886 11 C4 3.1379 1.2235 -0.4706 C.3 1 UNK 0.0706 12 C5 -0.5534 0.9665 -0.0704 C.ar 1 UNK 0.1813 13 C6 -1.6858 -1.1501 0.2340 C.ar 1 UNK 0.6204 14 C7 -1.7059 1.6138 -0.2316 C.ar 1 UNK 0.0901 15 C8 -2.9414 0.7920 -0.1481 C.ar 1 UNK 0.3160 16 H 3.2805 3.1208 0.0312 H 1 UNK 0.2095 17 H1 -4.9887 0.9038 -0.2578 H 1 UNK 0.2883 18 H2 -4.1857 2.3927 -0.4729 H 1 UNK 0.2883 19 H3 0.6482 -1.8829 0.9145 H 1 UNK 0.1409 20 H4 1.1472 -0.7378 -1.7836 H 1 UNK 0.0357 21 H5 1.1337 -2.3752 -1.3416 H 1 UNK 0.0357 22 H6 3.4716 -1.1112 -1.5737 H 1 UNK 0.0294 23 H7 3.3163 -2.1873 -0.2657 H 1 UNK 0.0294 24 H8 3.7945 -0.2165 0.9093 H 1 UNK 0.0621 25 H9 4.0589 1.2108 -1.0151 H 1 UNK 0.0583 26 H10 2.3291 1.3768 -1.1542 H 1 UNK 0.0583 27 H11 0.3268 1.5029 -0.1207 H 1 UNK 0.1375 28 H12 -1.7393 2.6306 -0.4050 H 1 UNK 0.0757 @BOND 1 1 7 1 2 1 10 1 3 2 11 1 4 3 13 2 5 4 7 1 6 4 12 ar 7 4 13 ar 8 5 13 ar 9 5 15 ar 10 6 15 1 11 7 8 1 12 8 9 1 13 9 10 1 14 10 11 1 15 12 14 ar 16 14 15 ar 17 2 16 1 18 6 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 14 28 1 @MOLECULE FDBD00799 92 93 0 0 0 SMALL USER_CHARGES @ATOM 1 O 11.2556 16.4643 -0.0642 O.3 1 UNK -0.4114 2 O1 3.4237 0.6527 0.0899 O.3 1 UNK -0.4114 3 O2 12.2246 14.6923 0.9209 O.2 1 UNK -0.2258 4 O3 2.3919 2.3732 -0.9201 O.2 1 UNK -0.2258 5 N 14.0893 20.3633 0.1089 N.pl3 1 UNK -0.3895 6 N1 0.5997 -3.2547 -0.0931 N.pl3 1 UNK -0.3895 7 N2 9.9755 14.7452 0.6531 N.am 1 UNK -0.2702 8 N3 4.6458 2.3864 -0.6926 N.am 1 UNK -0.2702 9 C 7.5663 9.0388 0.4881 C.3 1 UNK -0.0531 10 C1 7.0769 8.0553 -0.5905 C.3 1 UNK -0.0531 11 C2 8.3608 10.1760 -0.1794 C.3 1 UNK -0.0530 12 C3 6.2538 6.9368 0.0742 C.3 1 UNK -0.0530 13 C4 8.8046 11.1863 0.8940 C.3 1 UNK -0.0516 14 C5 5.8104 5.9223 -0.9953 C.3 1 UNK -0.0516 15 C6 9.4907 12.3868 0.2169 C.3 1 UNK -0.0371 16 C7 5.0602 4.7625 -0.3158 C.3 1 UNK -0.0371 17 C8 9.8217 13.4467 1.2834 C.3 1 UNK 0.0175 18 C9 4.7538 3.6716 -1.3583 C.3 1 UNK 0.0175 19 C10 13.9076 19.0480 -0.1794 C.ar 1 UNK 0.0187 20 C11 0.7899 -1.9492 0.2310 C.ar 1 UNK 0.0187 21 C12 14.4857 21.0679 -1.0970 C.3 1 UNK -0.0147 22 C13 15.1527 20.4982 1.0882 C.3 1 UNK -0.0147 23 C14 12.8859 20.9856 0.6383 C.3 1 UNK -0.0147 24 C15 0.2210 -3.9961 1.0965 C.3 1 UNK -0.0147 25 C16 -0.4805 -3.3571 -1.0580 C.3 1 UNK -0.0147 26 C17 1.7918 -3.8639 -0.6615 C.3 1 UNK -0.0147 27 C18 12.6754 18.4145 0.0204 C.ar 1 UNK 0.0006 28 C19 2.0123 -1.3048 0.0039 C.ar 1 UNK 0.0006 29 C20 14.9699 18.2928 -0.6903 C.ar 1 UNK -0.0417 30 C21 -0.2533 -1.2144 0.8064 C.ar 1 UNK -0.0417 31 C22 12.5003 17.0607 -0.2755 C.ar 1 UNK 0.1349 32 C23 2.1922 0.0415 0.3314 C.ar 1 UNK 0.1349 33 C24 11.2182 15.2621 0.5271 C.2 1 UNK 0.4079 34 C25 3.4201 1.8404 -0.5310 C.2 1 UNK 0.4079 35 C26 8.8320 15.4932 0.1582 C.3 1 UNK 0.0063 36 C27 5.8171 1.6854 -0.1942 C.3 1 UNK 0.0063 37 C28 14.8067 16.9396 -0.9964 C.ar 1 UNK -0.0566 38 C29 -0.0836 0.1303 1.1456 C.ar 1 UNK -0.0566 39 C30 13.5708 16.3229 -0.7903 C.ar 1 UNK -0.0191 40 C31 1.1402 0.7593 0.9074 C.ar 1 UNK -0.0191 41 H 8.1963 8.5229 1.1822 H 1 UNK 0.0265 42 H1 6.7247 9.4477 1.0072 H 1 UNK 0.0265 43 H2 7.9194 7.6282 -1.0931 H 1 UNK 0.0265 44 H3 6.4668 8.5757 -1.2989 H 1 UNK 0.0265 45 H4 7.7421 10.6689 -0.8999 H 1 UNK 0.0265 46 H5 9.2223 9.7717 -0.6684 H 1 UNK 0.0265 47 H6 5.3907 7.3601 0.5441 H 1 UNK 0.0265 48 H7 6.8529 6.4415 0.8095 H 1 UNK 0.0265 49 H8 9.4917 10.7148 1.5651 H 1 UNK 0.0266 50 H9 7.9490 11.5257 1.4396 H 1 UNK 0.0266 51 H10 6.6705 5.5416 -1.5053 H 1 UNK 0.0266 52 H11 5.1645 6.4032 -1.6999 H 1 UNK 0.0266 53 H12 8.8341 12.8084 -0.5152 H 1 UNK 0.0280 54 H13 10.3917 12.0638 -0.2614 H 1 UNK 0.0280 55 H14 4.1440 5.1254 0.1010 H 1 UNK 0.0280 56 H15 5.6674 4.3518 0.4636 H 1 UNK 0.0280 57 H16 9.0276 13.4908 1.9992 H 1 UNK 0.0465 58 H17 10.7345 13.1814 1.7746 H 1 UNK 0.0465 59 H18 3.8311 3.8973 -1.8508 H 1 UNK 0.0465 60 H19 5.5425 3.6353 -2.0804 H 1 UNK 0.0465 61 H20 15.3710 20.6197 -1.4973 H 1 UNK 0.0413 62 H21 14.6798 22.0938 -0.8632 H 1 UNK 0.0413 63 H22 13.6984 21.0095 -1.8193 H 1 UNK 0.0413 64 H23 16.0449 20.0439 0.7107 H 1 UNK 0.0413 65 H24 14.8635 20.0144 1.9977 H 1 UNK 0.0413 66 H25 15.3334 21.5356 1.2779 H 1 UNK 0.0413 67 H26 12.0934 20.8931 -0.0746 H 1 UNK 0.0413 68 H27 13.0745 22.0213 0.8295 H 1 UNK 0.0413 69 H28 12.6046 20.5002 1.5494 H 1 UNK 0.0413 70 H29 -0.6559 -3.5582 1.5256 H 1 UNK 0.0413 71 H30 1.0204 -3.9630 1.8070 H 1 UNK 0.0413 72 H31 0.0194 -5.0135 0.8336 H 1 UNK 0.0413 73 H32 -1.3648 -2.9121 -0.6520 H 1 UNK 0.0413 74 H33 -0.6676 -4.3878 -1.2758 H 1 UNK 0.0413 75 H34 -0.2050 -2.8468 -1.9572 H 1 UNK 0.0413 76 H35 2.5966 -3.7952 0.0402 H 1 UNK 0.0413 77 H36 2.0592 -3.3518 -1.5622 H 1 UNK 0.0413 78 H37 1.5966 -4.8928 -0.8807 H 1 UNK 0.0413 79 H38 11.8813 18.9580 0.3934 H 1 UNK 0.0672 80 H39 2.7943 -1.8338 -0.4128 H 1 UNK 0.0672 81 H40 15.8864 18.7420 -0.8429 H 1 UNK 0.0636 82 H41 -1.1611 -1.6726 0.9827 H 1 UNK 0.0636 83 H42 7.9361 14.9373 0.3405 H 1 UNK 0.0430 84 H43 8.9417 15.6581 -0.8933 H 1 UNK 0.0430 85 H44 8.7763 16.4350 0.6630 H 1 UNK 0.0430 86 H45 6.6942 2.2597 -0.4079 H 1 UNK 0.0430 87 H46 5.8911 0.7305 -0.6712 H 1 UNK 0.0430 88 H47 5.7284 1.5498 0.8635 H 1 UNK 0.0430 89 H48 15.5985 16.3963 -1.3744 H 1 UNK 0.0619 90 H49 -0.8615 0.6579 1.5716 H 1 UNK 0.0619 91 H50 13.4477 15.3238 -1.0177 H 1 UNK 0.0654 92 H51 1.2677 1.7527 1.1563 H 1 UNK 0.0654 @BOND 1 1 31 1 2 33 1 1 3 32 2 1 4 2 34 1 5 33 3 2 6 34 4 2 7 19 5 1 8 5 21 1 9 5 22 1 10 5 23 1 11 20 6 1 12 6 24 1 13 6 25 1 14 6 26 1 15 17 7 1 16 7 33 am 17 7 35 1 18 8 18 1 19 34 8 am 20 8 36 1 21 10 9 1 22 9 11 1 23 12 10 1 24 11 13 1 25 14 12 1 26 13 15 1 27 16 14 1 28 15 17 1 29 18 16 1 30 27 19 ar 31 19 29 ar 32 28 20 ar 33 20 30 ar 34 31 27 ar 35 28 32 ar 36 29 37 ar 37 30 38 ar 38 31 39 ar 39 32 40 ar 40 37 39 ar 41 38 40 ar 42 9 41 1 43 9 42 1 44 10 43 1 45 10 44 1 46 11 45 1 47 11 46 1 48 12 47 1 49 12 48 1 50 13 49 1 51 13 50 1 52 14 51 1 53 14 52 1 54 15 53 1 55 15 54 1 56 16 55 1 57 16 56 1 58 17 57 1 59 17 58 1 60 18 59 1 61 18 60 1 62 21 61 1 63 21 62 1 64 21 63 1 65 22 64 1 66 22 65 1 67 22 66 1 68 23 67 1 69 23 68 1 70 23 69 1 71 24 70 1 72 24 71 1 73 24 72 1 74 25 73 1 75 25 74 1 76 25 75 1 77 26 76 1 78 26 77 1 79 26 78 1 80 27 79 1 81 28 80 1 82 29 81 1 83 30 82 1 84 35 83 1 85 35 84 1 86 35 85 1 87 36 86 1 88 36 87 1 89 36 88 1 90 37 89 1 91 38 90 1 92 39 91 1 93 40 92 1 @MOLECULE FDBD00800 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2333 0.5540 0.7792 O.3 1 UNK -0.4254 2 O1 -0.6952 -2.7148 -0.7502 O.co2 1 UNK -0.5445 3 O2 0.7958 -2.1843 0.8685 O.co2 1 UNK -0.5445 4 O3 1.7813 0.8105 -1.4821 O.2 1 UNK -0.2507 5 C -0.0857 0.6088 0.4403 C.ar 1 UNK 0.1404 6 C1 -0.7927 -0.5515 0.1244 C.ar 1 UNK 0.0397 7 C2 -0.7288 1.8464 0.4133 C.ar 1 UNK -0.0186 8 C3 -2.1426 -0.4741 -0.2184 C.ar 1 UNK -0.0494 9 C4 -2.0787 1.9238 0.0706 C.ar 1 UNK -0.0582 10 C5 -2.7855 0.7636 -0.2453 C.ar 1 UNK -0.0609 11 C6 -0.1409 -1.8536 0.1477 C.2 1 UNK 0.0752 12 C7 2.1094 0.6715 -0.3113 C.2 1 UNK 0.3092 13 C8 3.5305 0.5996 0.1635 C.3 1 UNK 0.0336 14 H -0.2058 2.7048 0.6469 H 1 UNK 0.0654 15 H1 -2.6657 -1.3325 -0.4521 H 1 UNK 0.0625 16 H2 -2.5544 2.8394 0.0508 H 1 UNK 0.0619 17 H3 -3.7842 0.8208 -0.4990 H 1 UNK 0.0618 18 H4 3.5457 0.4768 1.2263 H 1 UNK 0.0342 19 H5 4.0402 1.5032 -0.0985 H 1 UNK 0.0342 20 H6 4.0193 -0.2325 -0.2987 H 1 UNK 0.0342 @BOND 1 1 5 1 2 1 12 1 3 2 11 ar 4 3 11 ar 5 4 12 2 6 5 6 ar 7 5 7 ar 8 6 8 ar 9 6 11 1 10 7 9 ar 11 8 10 ar 12 9 10 ar 13 12 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 13 18 1 19 13 19 1 20 13 20 1 @MOLECULE FDBD00801 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0219 1.1064 1.3757 O.2 1 UNK -0.5606 2 O1 -0.0102 -0.8277 -1.7430 O.2 1 UNK -0.2864 3 O2 -0.1590 2.3171 1.8639 O.3 1 UNK -0.7555 4 C 1.4622 1.2152 -0.1005 C.3 1 UNK 0.0196 5 C1 1.6687 1.9062 -1.4639 C.3 1 UNK -0.0447 6 C2 0.0305 0.7788 0.0569 C.ar 1 UNK 0.0824 7 C3 2.4093 0.0534 0.1385 C.ar 1 UNK -0.0396 8 C4 -0.5945 -0.1459 -0.6969 C.ar 1 UNK 0.2054 9 C5 -1.9932 -0.5013 -0.4457 C.ar 1 UNK 0.1174 10 C6 0.7130 3.0722 -1.6904 C.3 1 UNK -0.0644 11 C7 -0.6980 1.4659 1.1630 C.ar 1 UNK 0.1812 12 C8 2.0093 -1.0207 0.9334 C.ar 1 UNK -0.0580 13 C9 3.6800 0.0602 -0.4368 C.ar 1 UNK -0.0580 14 C10 -2.6676 0.1383 0.5884 C.ar 1 UNK 0.2745 15 C11 -2.6953 -1.4564 -1.1935 C.ar 1 UNK -0.0422 16 C12 2.8799 -2.0881 1.1531 C.ar 1 UNK -0.0615 17 C13 4.5507 -1.0072 -0.2171 C.ar 1 UNK -0.0615 18 C14 -4.0001 -0.1420 0.8943 C.ar 1 UNK 0.0347 19 C15 4.1507 -2.0813 0.5779 C.ar 1 UNK -0.0617 20 C16 -4.0315 -1.7499 -0.9001 C.ar 1 UNK -0.0605 21 C17 -4.6829 -1.0933 0.1429 C.ar 1 UNK -0.0531 22 H -2.4998 1.5224 2.0660 H 1 UNK 0.5623 23 H1 1.6946 1.9450 0.6467 H 1 UNK 0.0401 24 H2 1.5159 1.1844 -2.2388 H 1 UNK 0.0272 25 H3 2.6635 2.3001 -1.4762 H 1 UNK 0.0272 26 H4 -0.2951 2.7135 -1.6842 H 1 UNK 0.0230 27 H5 0.9237 3.5277 -2.6354 H 1 UNK 0.0230 28 H6 0.8396 3.7938 -0.9105 H 1 UNK 0.0230 29 H7 1.0692 -1.0257 1.3590 H 1 UNK 0.0620 30 H8 3.9759 0.8549 -1.0249 H 1 UNK 0.0620 31 H9 -2.2222 -1.9479 -1.9679 H 1 UNK 0.0628 32 H10 2.5839 -2.8828 1.7412 H 1 UNK 0.0618 33 H11 5.4908 -1.0022 -0.6427 H 1 UNK 0.0618 34 H12 -4.4731 0.3502 1.6682 H 1 UNK 0.0709 35 H13 4.7949 -2.8709 0.7405 H 1 UNK 0.0618 36 H14 -4.5370 -2.4555 -1.4583 H 1 UNK 0.0618 37 H15 -5.6684 -1.3121 0.3570 H 1 UNK 0.0620 @BOND 1 1 11 ar 2 1 14 ar 3 2 8 2 4 3 11 0 5 4 5 1 6 4 6 1 7 4 7 1 8 5 10 1 9 6 8 ar 10 6 11 ar 11 7 12 ar 12 7 13 ar 13 8 9 ar 14 9 14 ar 15 9 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 20 ar 20 16 19 ar 21 17 19 ar 22 18 21 ar 23 20 21 ar 24 1 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 10 26 1 29 10 27 1 30 10 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @MOLECULE FDBD00802 88 91 0 0 0 SMALL GASTEIGER @ATOM 1 S -7.4439 -0.0369 -1.3479 S.O 1 UNK 0.0222 2 F -12.7341 -0.9439 -0.5938 F 1 UNK -0.1958 3 F1 -12.6977 1.2330 -0.7058 F 1 UNK -0.1958 4 F2 -13.4187 1.3808 1.9591 F 1 UNK -0.1650 5 F3 -13.4586 -0.7986 2.0666 F 1 UNK -0.1650 6 F4 -14.8029 0.2517 0.7069 F 1 UNK -0.1650 7 O 8.6827 4.9673 0.7221 O.3 1 UNK -0.3912 8 O1 7.2275 -5.8909 0.1171 O.3 1 UNK -0.5068 9 O2 -7.5641 -1.4108 -1.9306 O.2 1 UNK -0.2572 10 C 6.6696 2.0281 -0.0591 C.3 1 UNK -0.0296 11 C1 8.0076 2.6105 0.4434 C.3 1 UNK -0.0030 12 C2 6.7771 0.5386 -0.3957 C.3 1 UNK -0.0277 13 C3 7.1554 -0.2362 0.9040 C.3 1 UNK -0.0122 14 C4 8.3865 1.8833 1.7395 C.3 1 UNK -0.0445 15 C5 7.5840 4.0818 0.6237 C.3 1 UNK 0.0609 16 C6 6.2402 3.0117 -1.1435 C.3 1 UNK -0.0470 17 C7 5.5175 -0.0562 -1.0575 C.3 1 UNK -0.0334 18 C8 8.4414 0.3552 1.5460 C.3 1 UNK -0.0453 19 C9 6.7219 4.3767 -0.6190 C.3 1 UNK -0.0261 20 C10 9.1838 2.5103 -0.5613 C.3 1 UNK -0.0569 21 C11 7.1984 -1.7432 0.6671 C.ar 1 UNK -0.0406 22 C12 5.8307 -1.4982 -1.4856 C.3 1 UNK -0.0242 23 C13 4.2485 0.0026 -0.1993 C.3 1 UNK -0.0496 24 C14 6.5383 -2.3242 -0.4374 C.ar 1 UNK -0.0402 25 C15 2.9975 -0.0068 -1.0708 C.3 1 UNK -0.0528 26 C16 7.8196 -2.5994 1.5945 C.ar 1 UNK -0.0546 27 C17 6.5688 -3.7188 -0.6167 C.ar 1 UNK -0.0167 28 C18 1.7358 0.0819 -0.2099 C.3 1 UNK -0.0530 29 C19 7.8326 -3.9835 1.4102 C.ar 1 UNK -0.0199 30 C20 7.2124 -4.5434 0.3013 C.ar 1 UNK 0.1171 31 C21 0.4377 -0.0119 -1.0179 C.3 1 UNK -0.0531 32 C22 -0.8589 0.0158 -0.2014 C.3 1 UNK -0.0531 33 C23 -2.1190 -0.1037 -1.0621 C.3 1 UNK -0.0530 34 C24 -3.4143 -0.0881 -0.2427 C.3 1 UNK -0.0522 35 C25 -4.6779 -0.1242 -1.1103 C.3 1 UNK -0.0417 36 C26 -5.9624 -0.0290 -0.2932 C.3 1 UNK 0.0234 37 C27 -8.6259 0.0866 0.0147 C.3 1 UNK 0.0236 38 C28 -10.0685 0.1102 -0.4787 C.3 1 UNK -0.0360 39 C29 -11.0910 0.1856 0.6626 C.3 1 UNK 0.0206 40 C30 -12.5211 0.1815 0.1342 C.3 1 UNK 0.3416 41 C31 -13.5567 0.2546 1.2277 C.3 1 UNK 0.4538 42 H 9.2011 4.7526 1.5133 H 1 UNK 0.2098 43 H1 6.8082 -6.2661 -0.6321 H 1 UNK 0.2921 44 H2 5.8844 1.9694 0.6654 H 1 UNK 0.0310 45 H3 7.5419 0.4311 -1.1363 H 1 UNK 0.0312 46 H4 6.3819 -0.0971 1.6301 H 1 UNK 0.0352 47 H5 7.6582 2.1111 2.4896 H 1 UNK 0.0272 48 H6 9.3601 2.2155 2.0338 H 1 UNK 0.0272 49 H7 7.0549 4.2291 1.5420 H 1 UNK 0.0599 50 H8 5.1771 3.0043 -1.2646 H 1 UNK 0.0269 51 H9 6.6484 2.7714 -2.1029 H 1 UNK 0.0269 52 H10 5.2877 0.5568 -1.9038 H 1 UNK 0.0307 53 H11 9.2727 0.1238 0.9133 H 1 UNK 0.0271 54 H12 8.5366 -0.0814 2.5182 H 1 UNK 0.0271 55 H13 7.3050 4.8755 -1.3647 H 1 UNK 0.0290 56 H14 5.8970 5.0143 -0.3781 H 1 UNK 0.0290 57 H15 9.4676 1.4851 -0.6771 H 1 UNK 0.0236 58 H16 10.0168 3.0715 -0.1924 H 1 UNK 0.0236 59 H17 8.8789 2.9051 -1.5079 H 1 UNK 0.0236 60 H18 6.4513 -1.4608 -2.3564 H 1 UNK 0.0316 61 H19 4.8888 -1.9740 -1.6626 H 1 UNK 0.0316 62 H20 4.2618 0.8997 0.3837 H 1 UNK 0.0268 63 H21 4.2271 -0.8579 0.4364 H 1 UNK 0.0268 64 H22 2.9720 -0.9135 -1.6384 H 1 UNK 0.0265 65 H23 3.0277 0.8403 -1.7238 H 1 UNK 0.0265 66 H24 8.2751 -2.1963 2.4282 H 1 UNK 0.0622 67 H25 6.1077 -4.1363 -1.4401 H 1 UNK 0.0657 68 H26 1.7449 1.0175 0.3092 H 1 UNK 0.0265 69 H27 1.7515 -0.7531 0.4590 H 1 UNK 0.0265 70 H28 8.3036 -4.5909 2.0989 H 1 UNK 0.0654 71 H29 0.4593 -0.9289 -1.5688 H 1 UNK 0.0265 72 H30 0.4134 0.8640 -1.6321 H 1 UNK 0.0265 73 H31 -0.9016 0.9396 0.3369 H 1 UNK 0.0265 74 H32 -0.8400 -0.8312 0.4522 H 1 UNK 0.0265 75 H33 -2.0725 -1.0233 -1.6071 H 1 UNK 0.0265 76 H34 -2.1429 0.7472 -1.7104 H 1 UNK 0.0265 77 H35 -3.4325 0.8040 0.3478 H 1 UNK 0.0266 78 H36 -3.4186 -0.9706 0.3624 H 1 UNK 0.0266 79 H37 -4.6894 -1.0430 -1.6585 H 1 UNK 0.0274 80 H38 -4.6463 0.7263 -1.7588 H 1 UNK 0.0274 81 H39 -6.0095 -0.8637 0.3746 H 1 UNK 0.0401 82 H40 -5.9443 0.8963 0.2438 H 1 UNK 0.0401 83 H41 -8.4325 0.9874 0.5589 H 1 UNK 0.0401 84 H42 -8.5040 -0.7758 0.6362 H 1 UNK 0.0401 85 H43 -10.2510 -0.7812 -1.0417 H 1 UNK 0.0276 86 H44 -10.1886 0.9906 -1.0748 H 1 UNK 0.0276 87 H45 -10.9278 1.0864 1.2164 H 1 UNK 0.0326 88 H46 -10.9615 -0.6743 1.2861 H 1 UNK 0.0326 @BOND 1 1 9 2 2 1 36 1 3 1 37 1 4 2 40 1 5 3 40 1 6 4 41 1 7 5 41 1 8 6 41 1 9 7 15 1 10 8 30 1 11 10 11 1 12 10 12 1 13 10 16 1 14 11 14 1 15 11 15 1 16 11 20 1 17 12 13 1 18 12 17 1 19 13 18 1 20 13 21 1 21 14 18 1 22 15 19 1 23 16 19 1 24 17 22 1 25 17 23 1 26 21 24 ar 27 21 26 ar 28 22 24 1 29 23 25 1 30 24 27 ar 31 25 28 1 32 26 29 ar 33 27 30 ar 34 28 31 1 35 29 30 ar 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 37 38 1 42 38 39 1 43 39 40 1 44 40 41 1 45 7 42 1 46 8 43 1 47 10 44 1 48 12 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 20 57 1 61 20 58 1 62 20 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 23 63 1 67 25 64 1 68 25 65 1 69 26 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 29 70 1 74 31 71 1 75 31 72 1 76 32 73 1 77 32 74 1 78 33 75 1 79 33 76 1 80 34 77 1 81 34 78 1 82 35 79 1 83 35 80 1 84 36 81 1 85 36 82 1 86 37 83 1 87 37 84 1 88 38 85 1 89 38 86 1 90 39 87 1 91 39 88 1 @MOLECULE FDBD00803 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.3288 0.3111 -1.2972 S.3 1 UNK -0.1275 2 S1 -7.0782 -1.2957 -1.2412 S.O2 1 UNK 0.0459 3 O 4.0995 -2.0182 2.3624 O.2 1 UNK -0.2734 4 O1 7.7699 -0.3629 0.7040 O.co2 1 UNK -0.5478 5 O2 7.1185 -2.1547 -0.5456 O.co2 1 UNK -0.5478 6 O3 0.0214 -1.1637 -0.9176 O.2 1 UNK -0.2734 7 O4 -2.6990 0.8796 2.6268 O.2 1 UNK -0.2521 8 O5 -3.9568 -0.9458 -1.0647 O.2 1 UNK -0.2503 9 O6 -6.3177 -1.9663 -2.2833 O.2 1 UNK -0.1552 10 O7 -8.2778 -1.9047 -0.6897 O.2 1 UNK -0.1552 11 N 4.5305 -1.5167 0.0967 N.am 1 UNK -0.2761 12 N1 1.4993 -0.9201 0.8541 N.am 1 UNK -0.2999 13 N2 -1.9216 0.0951 0.5987 N.am 1 UNK -0.2836 14 N3 -4.2105 -0.0414 1.1152 N.am 1 UNK -0.2069 15 N4 -6.0430 -0.8436 0.0147 N.am 1 UNK -0.1583 16 C 3.3812 -1.4523 -0.8110 C.3 1 UNK 0.1003 17 C1 5.1802 0.4476 -1.1465 C.3 1 UNK 0.0366 18 C2 5.5152 -0.4545 0.0608 C.3 1 UNK 0.0807 19 C3 2.5023 -1.8685 0.3765 C.3 1 UNK 0.1277 20 C4 3.8085 -1.8834 1.1955 C.2 1 UNK 0.2401 21 C5 5.5508 1.9063 -0.8726 C.3 1 UNK -0.0486 22 C6 5.7972 -0.0111 -2.4748 C.3 1 UNK -0.0486 23 C7 6.8624 -1.1025 0.0206 C.2 1 UNK 0.0635 24 C8 0.3225 -0.6425 0.1546 C.2 1 UNK 0.2386 25 C9 -0.5339 0.4176 0.8351 C.3 1 UNK 0.1261 26 C10 -0.1892 1.8091 0.3584 C.ar 1 UNK -0.0184 27 C11 -2.9184 0.3561 1.5317 C.2 1 UNK 0.3106 28 C12 -5.3440 0.0812 2.0308 C.3 1 UNK 0.0430 29 C13 -6.6036 -0.1714 1.2059 C.3 1 UNK 0.0552 30 C14 -4.6303 -0.6466 -0.0897 C.2 1 UNK 0.3313 31 C15 0.7915 2.5495 1.0186 C.ar 1 UNK -0.0563 32 C16 -0.8511 2.3534 -0.7422 C.ar 1 UNK -0.0563 33 C17 1.1101 3.8342 0.5784 C.ar 1 UNK -0.0614 34 C18 -0.5325 3.6381 -1.1824 C.ar 1 UNK -0.0614 35 C19 -7.5302 0.3091 -1.8590 C.3 1 UNK 0.0739 36 C20 0.4481 4.3784 -0.5220 C.ar 1 UNK -0.0617 37 H 1.6599 -0.4557 1.7072 H 1 UNK 0.1496 38 H1 -2.1711 -0.3256 -0.2557 H 1 UNK 0.1513 39 H2 3.2323 -1.9807 -1.7294 H 1 UNK 0.0640 40 H3 5.5106 0.1833 0.9199 H 1 UNK 0.0576 41 H4 1.8331 -2.6998 0.2994 H 1 UNK 0.0622 42 H5 5.1164 2.2166 0.0547 H 1 UNK 0.0244 43 H6 5.1799 2.5232 -1.6643 H 1 UNK 0.0244 44 H7 6.6153 1.9994 -0.8167 H 1 UNK 0.0244 45 H8 5.5326 -1.0317 -2.6574 H 1 UNK 0.0244 46 H9 6.8623 0.0774 -2.4227 H 1 UNK 0.0244 47 H10 5.4269 0.6012 -3.2703 H 1 UNK 0.0244 48 H11 -0.3401 0.4155 1.8874 H 1 UNK 0.0646 49 H12 -5.3714 1.0634 2.4543 H 1 UNK 0.0486 50 H13 -5.2651 -0.6181 2.8368 H 1 UNK 0.0486 51 H14 -7.2911 -0.8055 1.7257 H 1 UNK 0.0499 52 H15 -7.1661 0.7117 0.9853 H 1 UNK 0.0499 53 H16 1.2814 2.1468 1.8328 H 1 UNK 0.0621 54 H17 -1.5765 1.8056 -1.2308 H 1 UNK 0.0621 55 H18 1.8356 4.3820 1.0669 H 1 UNK 0.0618 56 H19 -1.0222 4.0409 -1.9966 H 1 UNK 0.0618 57 H20 -8.2036 0.1974 -2.6830 H 1 UNK 0.0482 58 H21 -6.6518 0.8266 -2.1839 H 1 UNK 0.0482 59 H22 -8.0072 0.8691 -1.0819 H 1 UNK 0.0482 60 H23 0.6838 5.3289 -0.8477 H 1 UNK 0.0618 @BOND 1 1 16 1 2 1 17 1 3 2 9 2 4 2 10 2 5 2 15 1 6 2 35 1 7 3 20 2 8 4 23 ar 9 5 23 ar 10 6 24 2 11 7 27 2 12 8 30 2 13 11 16 1 14 11 18 1 15 11 20 am 16 12 19 1 17 12 24 am 18 13 25 1 19 13 27 am 20 14 27 am 21 14 28 1 22 14 30 am 23 15 29 1 24 15 30 am 25 16 19 1 26 17 18 1 27 17 21 1 28 17 22 1 29 18 23 1 30 19 20 1 31 24 25 1 32 25 26 1 33 26 31 ar 34 26 32 ar 35 28 29 1 36 31 33 ar 37 32 34 ar 38 33 36 ar 39 34 36 ar 40 12 37 1 41 13 38 1 42 16 39 1 43 18 40 1 44 19 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 25 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 31 53 1 57 32 54 1 58 33 55 1 59 34 56 1 60 35 57 1 61 35 58 1 62 35 59 1 63 36 60 1 @MOLECULE FDBD00804 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4463 0.7845 0.3996 O.3 1 UNK -0.4498 2 O1 -2.3963 0.7925 0.5031 O.3 1 UNK -0.4498 3 O2 3.7441 2.1661 -0.9066 O.2 1 UNK -0.2267 4 O3 -3.7613 2.1738 -0.7331 O.2 1 UNK -0.2267 5 N 4.6899 0.7274 0.6173 N.am 1 UNK -0.2950 6 N1 -4.6264 0.7282 0.8318 N.am 1 UNK -0.2950 7 C 0.0149 0.6391 0.3735 C.3 1 UNK 0.0526 8 C1 -0.0065 -0.8613 0.1069 C.ar 1 UNK -0.0378 9 C2 1.2704 1.3051 -0.2113 C.3 1 UNK 0.1039 10 C3 -1.2538 1.3181 -0.1637 C.3 1 UNK 0.1039 11 C4 -0.6021 -1.3234 -1.0476 C.ar 1 UNK -0.0581 12 C5 0.5702 -1.7088 1.0293 C.ar 1 UNK -0.0581 13 C6 -0.6220 -2.6967 -1.2914 C.ar 1 UNK -0.0615 14 C7 0.5504 -3.0821 0.7856 C.ar 1 UNK -0.0615 15 C8 -0.0458 -3.5760 -0.3748 C.ar 1 UNK -0.0617 16 C9 3.6323 1.3039 -0.0417 C.2 1 UNK 0.3977 17 C10 -3.6043 1.3096 0.1229 C.2 1 UNK 0.3977 18 H 4.5270 0.0393 1.3023 H 1 UNK 0.1482 19 H1 5.6111 1.0021 0.4048 H 1 UNK 0.1482 20 H2 -4.4279 0.0388 1.5060 H 1 UNK 0.1482 21 H3 -5.5578 1.0007 0.6659 H 1 UNK 0.1482 22 H4 0.0420 0.7670 1.4355 H 1 UNK 0.0415 23 H5 1.3092 1.1182 -1.2641 H 1 UNK 0.0705 24 H6 1.2215 2.3572 -0.0229 H 1 UNK 0.0705 25 H7 -1.1940 2.3723 0.0097 H 1 UNK 0.0705 26 H8 -1.3387 1.1318 -1.2139 H 1 UNK 0.0705 27 H9 -1.0258 -0.6647 -1.7196 H 1 UNK 0.0620 28 H10 1.0087 -1.3336 1.8848 H 1 UNK 0.0620 29 H11 -1.0630 -3.0621 -2.1499 H 1 UNK 0.0618 30 H12 0.9768 -3.7327 1.4638 H 1 UNK 0.0618 31 H13 -0.0605 -4.5920 -0.5551 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 16 1 3 2 10 1 4 2 17 1 5 3 16 2 6 4 17 2 7 5 16 am 8 6 17 am 9 7 8 1 10 7 9 1 11 7 10 1 12 8 11 ar 13 8 12 ar 14 11 13 ar 15 12 14 ar 16 13 15 ar 17 14 15 ar 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 31 15 31 1 @MOLECULE FDBD00805 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9001 -0.0048 -1.7141 O.3 1 UNK -0.3790 2 O1 -3.7296 -3.8346 -1.9634 O.3 1 UNK -0.3872 3 O2 -4.7706 4.2139 0.1117 O.co2 1 UNK -0.5489 4 O3 -3.8290 2.5328 1.2835 O.co2 1 UNK -0.5489 5 N 0.3889 -2.5111 0.9334 N.4 1 UNK 0.2352 6 C 2.6049 -0.6338 0.5328 C.3 1 UNK 0.0058 7 C1 1.1390 -0.1873 0.5363 C.3 1 UNK -0.0063 8 C2 2.6953 -2.1103 0.1327 C.3 1 UNK -0.0063 9 C3 3.4422 0.2390 -0.3980 C.3 1 UNK 0.1190 10 C4 0.2756 -1.1192 1.3892 C.3 1 UNK -0.0315 11 C5 1.7800 -2.9787 0.9984 C.3 1 UNK -0.0315 12 C6 -0.4810 -3.3812 1.7244 C.3 1 UNK -0.0318 13 C7 3.3404 1.7547 -0.1528 C.ar 1 UNK -0.0115 14 C8 4.9105 -0.2202 -0.3511 C.ar 1 UNK -0.0115 15 C9 -1.9460 -3.2050 1.3234 C.3 1 UNK -0.0099 16 C10 -2.1614 -3.5679 -0.1488 C.3 1 UNK -0.0179 17 C11 3.3944 2.6405 -1.2289 C.ar 1 UNK -0.0555 18 C12 5.4884 -0.8236 -1.4680 C.ar 1 UNK -0.0555 19 C13 3.1946 2.2429 1.1457 C.ar 1 UNK -0.0555 20 C14 5.6632 -0.0327 0.8082 C.ar 1 UNK -0.0555 21 C15 -3.6251 -3.4323 -0.5964 C.3 1 UNK 0.0804 22 C16 3.3025 4.0145 -1.0067 C.ar 1 UNK -0.0614 23 C17 6.8191 -1.2396 -1.4256 C.ar 1 UNK -0.0614 24 C18 3.1027 3.6168 1.3681 C.ar 1 UNK -0.0614 25 C19 6.9941 -0.4485 0.8505 C.ar 1 UNK -0.0614 26 C20 -4.1742 -2.0293 -0.4802 C.ar 1 UNK -0.0191 27 C21 3.1567 4.5026 0.2918 C.ar 1 UNK -0.0617 28 C22 7.5720 -1.0519 -0.2664 C.ar 1 UNK -0.0617 29 C23 -5.3161 -1.7880 0.2837 C.ar 1 UNK -0.0558 30 C24 -3.5387 -0.9753 -1.1365 C.ar 1 UNK -0.0558 31 C25 -5.7276 1.9462 -0.1499 C.3 1 UNK 0.0294 32 C26 -5.1871 0.5611 -0.2654 C.ar 1 UNK -0.0362 33 C27 -5.8226 -0.4929 0.3912 C.ar 1 UNK -0.0574 34 C28 -4.0451 0.3198 -1.0292 C.ar 1 UNK -0.0574 35 C29 -6.1390 2.4826 -1.5594 C.3 1 UNK -0.0506 36 C30 -6.9967 2.0902 0.7556 C.3 1 UNK -0.0506 37 C31 -4.6752 2.9105 0.4801 C.2 1 UNK 0.0517 38 H 1.9749 0.2852 -1.7415 H 1 UNK 0.2111 39 H1 -3.3822 -4.7348 -2.0630 H 1 UNK 0.2102 40 H2 0.0895 -2.5485 -0.0410 H 1 UNK 0.2033 41 H3 3.0015 -0.5199 1.5200 H 1 UNK 0.0339 42 H4 0.7705 -0.1931 -0.4682 H 1 UNK 0.0321 43 H5 1.0869 0.7968 0.9532 H 1 UNK 0.0321 44 H6 3.7055 -2.4423 0.2518 H 1 UNK 0.0321 45 H7 2.3836 -2.2034 -0.8866 H 1 UNK 0.0321 46 H8 0.5969 -1.0580 2.4080 H 1 UNK 0.0814 47 H9 -0.7459 -0.8141 1.2976 H 1 UNK 0.0814 48 H10 1.8254 -3.9893 0.6499 H 1 UNK 0.0814 49 H11 2.1123 -2.9150 2.0135 H 1 UNK 0.0814 50 H12 -0.3704 -3.1377 2.7604 H 1 UNK 0.0814 51 H13 -0.1991 -4.3977 1.5453 H 1 UNK 0.0814 52 H14 -2.2303 -2.1850 1.4772 H 1 UNK 0.0318 53 H15 -2.5442 -3.8567 1.9254 H 1 UNK 0.0318 54 H16 -1.8523 -4.5813 -0.2982 H 1 UNK 0.0295 55 H17 -1.5846 -2.8821 -0.7336 H 1 UNK 0.0295 56 H18 3.5024 2.2793 -2.1896 H 1 UNK 0.0621 57 H19 4.9315 -0.9623 -2.3257 H 1 UNK 0.0621 58 H20 3.1547 1.5875 1.9419 H 1 UNK 0.0621 59 H21 5.2355 0.4136 1.6346 H 1 UNK 0.0621 60 H22 -4.1993 -4.0539 0.0585 H 1 UNK 0.0643 61 H23 3.3424 4.6698 -1.8029 H 1 UNK 0.0618 62 H24 7.2466 -1.6863 -2.2519 H 1 UNK 0.0618 63 H25 2.9948 3.9780 2.3288 H 1 UNK 0.0618 64 H26 7.5511 -0.3097 1.7081 H 1 UNK 0.0618 65 H27 3.0888 5.5191 0.4563 H 1 UNK 0.0618 66 H28 8.5566 -1.3595 -0.2352 H 1 UNK 0.0618 67 H29 -5.7862 -2.5678 0.7694 H 1 UNK 0.0621 68 H30 -2.6938 -1.1538 -1.7015 H 1 UNK 0.0621 69 H31 -6.6674 -0.3144 0.9564 H 1 UNK 0.0621 70 H32 -3.5749 1.0996 -1.5149 H 1 UNK 0.0621 71 H33 -6.8609 1.8238 -1.9950 H 1 UNK 0.0242 72 H34 -5.2750 2.5311 -2.1887 H 1 UNK 0.0242 73 H35 -6.5627 3.4600 -1.4593 H 1 UNK 0.0242 74 H36 -7.7729 1.4533 0.3857 H 1 UNK 0.0242 75 H37 -7.3318 3.1063 0.7411 H 1 UNK 0.0242 76 H38 -6.7527 1.8094 1.7589 H 1 UNK 0.0242 @BOND 1 1 9 1 2 2 21 1 3 3 37 ar 4 4 37 ar 5 5 10 1 6 5 11 1 7 5 12 1 8 6 7 1 9 6 8 1 10 6 9 1 11 7 10 1 12 8 11 1 13 9 13 1 14 9 14 1 15 12 15 1 16 13 17 ar 17 13 19 ar 18 14 18 ar 19 14 20 ar 20 15 16 1 21 16 21 1 22 17 22 ar 23 18 23 ar 24 19 24 ar 25 20 25 ar 26 21 26 1 27 22 27 ar 28 23 28 ar 29 24 27 ar 30 25 28 ar 31 26 29 ar 32 26 30 ar 33 29 33 ar 34 30 34 ar 35 31 32 1 36 31 35 1 37 31 36 1 38 31 37 1 39 32 33 ar 40 32 34 ar 41 1 38 1 42 2 39 1 43 5 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 10 46 1 50 10 47 1 51 11 48 1 52 11 49 1 53 12 50 1 54 12 51 1 55 15 52 1 56 15 53 1 57 16 54 1 58 16 55 1 59 17 56 1 60 18 57 1 61 19 58 1 62 20 59 1 63 21 60 1 64 22 61 1 65 23 62 1 66 24 63 1 67 25 64 1 68 27 65 1 69 28 66 1 70 29 67 1 71 30 68 1 72 33 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 35 73 1 77 36 74 1 78 36 75 1 79 36 76 1 @MOLECULE FDBD00806 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8074 -1.4510 0.4097 O.2 1 UNK -0.2689 2 N 2.1524 0.7510 -0.2342 N.am 1 UNK -0.2496 3 N1 -2.8588 0.2716 -0.0594 N.ar 1 UNK -0.2632 4 N2 3.5276 0.6185 -0.2224 N.3 1 UNK -0.2541 5 C -0.0944 -0.1299 0.0425 C.ar 1 UNK 0.0408 6 C1 -0.9469 -1.2013 -0.2006 C.ar 1 UNK -0.0314 7 C2 -0.6225 1.1419 0.2345 C.ar 1 UNK -0.0314 8 C3 1.3432 -0.3392 0.0968 C.2 1 UNK 0.2575 9 C4 -2.3089 -0.9500 -0.2412 C.ar 1 UNK 0.0283 10 C5 -1.9990 1.2884 0.1743 C.ar 1 UNK 0.0283 11 H 1.7427 1.6130 -0.4757 H 1 UNK 0.1690 12 H1 3.7752 -0.3333 0.0482 H 1 UNK 0.1405 13 H2 3.9269 1.2769 0.4466 H 1 UNK 0.1405 14 H3 -0.5768 -2.1536 -0.3462 H 1 UNK 0.0640 15 H4 -0.0086 1.9513 0.4161 H 1 UNK 0.0640 16 H5 -2.9427 -1.7443 -0.4213 H 1 UNK 0.0830 17 H6 -2.3922 2.2319 0.3166 H 1 UNK 0.0830 @BOND 1 1 8 2 2 2 4 1 3 2 8 am 4 3 9 ar 5 3 10 ar 6 5 6 ar 7 5 7 ar 8 5 8 1 9 6 9 ar 10 7 10 ar 11 2 11 1 12 4 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBD00807 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.0090 1.2438 -0.3829 S.O2 1 UNK 0.0291 2 O 5.9782 0.3050 -0.9239 O.2 1 UNK -0.1582 3 O1 4.5261 2.3481 -1.1964 O.2 1 UNK -0.1582 4 N -5.1210 1.9501 -0.0605 N.4 1 UNK 0.2331 5 N1 -1.6781 -3.2273 0.6814 N.4 1 UNK 0.2296 6 N2 5.5946 1.8827 1.0906 N.3 1 UNK -0.1976 7 C -2.7547 0.2164 -0.0448 C.3 1 UNK -0.0233 8 C1 -3.3691 0.7864 1.2441 C.3 1 UNK -0.0091 9 C2 -3.8266 0.1401 -1.1441 C.3 1 UNK -0.0091 10 C3 -4.0925 2.1087 0.9764 C.3 1 UNK -0.0319 11 C4 -4.5336 1.4858 -1.3246 C.3 1 UNK -0.0319 12 C5 -2.0512 -1.1034 0.1780 C.3 1 UNK 0.0103 13 C6 -0.6691 -1.3637 -0.0159 C.3 1 UNK 0.0101 14 C7 -2.6474 -2.2633 0.6061 C.3 1 UNK -0.0298 15 C8 -0.4600 -2.7062 0.3075 C.3 1 UNK -0.0193 16 C9 -5.8410 3.2074 -0.2629 C.3 1 UNK -0.0431 17 C10 0.4297 -0.5882 -0.4360 C.3 1 UNK -0.0418 18 C11 1.6942 -1.1830 -0.5167 C.3 1 UNK -0.0389 19 C12 0.7981 -3.3141 0.2314 C.3 1 UNK -0.0092 20 C13 2.8631 -0.3672 -0.9606 C.3 1 UNK -0.0293 21 C14 1.8731 -2.5252 -0.1877 C.3 1 UNK -0.0451 22 C15 3.6053 0.3325 0.1802 C.3 1 UNK 0.0820 23 C16 4.6728 2.6344 1.9611 C.3 1 UNK 0.0055 24 H -5.7820 1.2416 0.2581 H 1 UNK 0.2030 25 H1 -1.9203 -3.9981 0.0589 H 1 UNK 0.2016 26 H2 -1.6159 -3.5627 1.6427 H 1 UNK 0.2016 27 H3 6.3650 2.5098 0.8591 H 1 UNK 0.1473 28 H4 -1.9878 0.8863 -0.3734 H 1 UNK 0.0309 29 H5 -2.5896 0.9535 1.9578 H 1 UNK 0.0320 30 H6 -4.0809 0.0815 1.6200 H 1 UNK 0.0320 31 H7 -4.5502 -0.6006 -0.8747 H 1 UNK 0.0320 32 H8 -3.3478 -0.1166 -2.0659 H 1 UNK 0.0320 33 H9 -4.5570 2.4419 1.8809 H 1 UNK 0.0814 34 H10 -3.3746 2.8251 0.6353 H 1 UNK 0.0814 35 H11 -3.8240 2.2099 -1.6667 H 1 UNK 0.0814 36 H12 -5.3204 1.3624 -2.0392 H 1 UNK 0.0814 37 H13 -2.5045 -0.1495 0.0065 H 1 UNK 0.0360 38 H14 -0.4748 -0.3580 -0.3253 H 1 UNK 0.0360 39 H15 -3.0870 -2.1127 1.5699 H 1 UNK 0.0817 40 H16 -3.4190 -2.5604 -0.0731 H 1 UNK 0.0817 41 H17 0.2599 -3.4941 0.3837 H 1 UNK 0.0853 42 H18 -5.1578 3.9598 -0.5976 H 1 UNK 0.0777 43 H19 -6.2869 3.5156 0.6596 H 1 UNK 0.0777 44 H20 -6.6049 3.0665 -0.9987 H 1 UNK 0.0777 45 H21 0.5129 0.2317 0.2465 H 1 UNK 0.0273 46 H22 0.1969 -0.3463 -1.4520 H 1 UNK 0.0273 47 H23 0.9821 -1.9145 -0.1963 H 1 UNK 0.0301 48 H24 0.7169 -4.1337 -0.4516 H 1 UNK 0.0320 49 H25 1.0332 -3.5800 1.2408 H 1 UNK 0.0320 50 H26 2.5124 0.3799 -1.6416 H 1 UNK 0.0284 51 H27 3.5583 -1.0438 -1.4121 H 1 UNK 0.0284 52 H28 2.5951 -2.5511 0.6016 H 1 UNK 0.0270 53 H29 2.1344 -2.9646 -1.1277 H 1 UNK 0.0270 54 H30 2.9309 1.0067 0.6654 H 1 UNK 0.0515 55 H31 3.9569 -0.4237 0.8506 H 1 UNK 0.0515 56 H32 3.8461 2.0100 2.2288 H 1 UNK 0.0405 57 H33 4.3140 3.4973 1.4400 H 1 UNK 0.0405 58 H34 5.1891 2.9416 2.8465 H 1 UNK 0.0405 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 22 1 5 4 10 1 6 4 11 1 7 4 16 1 8 5 14 1 9 5 15 1 10 6 23 1 11 7 8 1 12 7 9 1 13 7 12 1 14 8 10 1 15 9 11 1 16 12 13 1 17 12 14 1 18 13 15 1 19 13 17 1 20 15 19 1 21 17 18 1 22 18 20 1 23 18 21 1 24 19 21 1 25 20 22 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 22 54 1 57 22 55 1 58 23 56 1 59 23 57 1 60 23 58 1 @MOLECULE FDBD00808 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5592 -3.0941 -0.8201 N.4 1 UNK 0.2296 2 N1 -3.9948 2.1694 -0.0009 N.4 1 UNK 0.2309 3 N2 3.1848 0.8772 0.3999 N.4 1 UNK 0.3670 4 N3 4.2311 0.5185 -0.3363 N.3 1 UNK -0.2353 5 N4 3.5195 2.6422 -0.8014 N.4 1 UNK 0.2744 6 C -2.1882 -1.1721 0.0949 C.3 1 UNK 0.0119 7 C1 -0.7774 -1.2919 0.2370 C.3 1 UNK 0.0103 8 C2 -3.0268 -0.0491 0.5611 C.3 1 UNK -0.0044 9 C3 -0.4084 -2.5064 -0.3453 C.3 1 UNK -0.0193 10 C4 -3.1870 1.0595 -0.4952 C.3 1 UNK -0.0320 11 C5 0.2242 -0.4810 0.8069 C.3 1 UNK -0.0370 12 C6 -2.6401 -2.2954 -0.5586 C.3 1 UNK -0.0299 13 C7 1.5547 -0.9144 0.7733 C.3 1 UNK 0.0005 14 C8 0.9174 -2.9524 -0.3863 C.3 1 UNK -0.0090 15 C9 1.8936 -2.1314 0.1853 C.3 1 UNK -0.0403 16 C10 2.6212 -0.0607 1.3756 C.3 1 UNK -0.0062 17 C11 -4.0906 3.2254 -1.0099 C.3 1 UNK -0.0433 18 C12 -3.4323 2.7024 1.2408 C.3 1 UNK -0.0433 19 C13 2.7582 2.1246 0.1346 C.3 1 UNK 0.0045 20 C14 4.4001 1.6301 -1.0557 C.3 1 UNK 0.0578 21 H -1.6893 -3.9972 -0.3641 H 1 UNK 0.2016 22 H1 -1.4760 -3.2222 -1.8286 H 1 UNK 0.2016 23 H2 -4.9333 1.8199 0.1925 H 1 UNK 0.2028 24 H3 2.4714 0.7285 1.1136 H 1 UNK 0.2282 25 H4 4.0206 -0.2862 -0.9267 H 1 UNK 0.1791 26 H5 4.0022 3.4757 -0.4656 H 1 UNK 0.2085 27 H6 3.0016 2.9485 -1.6250 H 1 UNK 0.2085 28 H7 -2.7553 -0.3367 0.4490 H 1 UNK 0.0359 29 H8 -0.7039 -0.3507 0.7407 H 1 UNK 0.0360 30 H9 -2.5756 0.3741 1.4341 H 1 UNK 0.0321 31 H10 -4.0015 -0.4403 0.7656 H 1 UNK 0.0321 32 H11 0.4033 -3.1655 -0.5726 H 1 UNK 0.0853 33 H12 -2.2179 1.4279 -0.7597 H 1 UNK 0.0814 34 H13 -3.6848 0.6393 -1.3440 H 1 UNK 0.0814 35 H14 -0.0336 -0.3426 1.8361 H 1 UNK 0.0274 36 H15 0.2256 0.3932 0.1899 H 1 UNK 0.0274 37 H16 -3.3382 -2.8196 0.0600 H 1 UNK 0.0817 38 H17 -3.1318 -2.0240 -1.4694 H 1 UNK 0.0817 39 H18 0.9301 -1.6343 0.2870 H 1 UNK 0.0353 40 H19 1.1772 -3.0903 -1.4151 H 1 UNK 0.0320 41 H20 0.9244 -3.8400 0.2113 H 1 UNK 0.0320 42 H21 2.3732 -2.7129 0.9448 H 1 UNK 0.0272 43 H22 2.4723 -1.8295 -0.6625 H 1 UNK 0.0272 44 H23 2.2020 0.4953 2.1880 H 1 UNK 0.0823 45 H24 3.4086 -0.7017 1.7134 H 1 UNK 0.0823 46 H25 -3.1129 3.6034 -1.2245 H 1 UNK 0.0777 47 H26 -4.7061 4.0182 -0.6391 H 1 UNK 0.0777 48 H27 -4.5229 2.8265 -1.9037 H 1 UNK 0.0777 49 H28 -2.4462 3.0738 1.0551 H 1 UNK 0.0777 50 H29 -3.3883 1.9252 1.9749 H 1 UNK 0.0777 51 H30 -4.0512 3.4979 1.6001 H 1 UNK 0.0777 52 H31 2.8207 2.7220 1.0201 H 1 UNK 0.1438 53 H32 1.7413 2.0981 -0.1973 H 1 UNK 0.1438 54 H33 4.3104 1.3689 -2.0895 H 1 UNK 0.1040 55 H34 5.3636 2.0082 -0.7843 H 1 UNK 0.1040 @BOND 1 1 9 1 2 1 12 1 3 2 10 1 4 2 17 1 5 2 18 1 6 3 4 1 7 3 16 1 8 3 19 1 9 4 20 1 10 5 19 1 11 5 20 1 12 6 7 1 13 6 8 1 14 6 12 1 15 7 9 1 16 7 11 1 17 8 10 1 18 9 14 1 19 11 13 1 20 13 15 1 21 13 16 1 22 14 15 1 23 1 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 16 45 1 48 17 46 1 49 17 47 1 50 17 48 1 51 18 49 1 52 18 50 1 53 18 51 1 54 19 52 1 55 19 53 1 56 20 54 1 57 20 55 1 @MOLECULE FDBD00809 138 141 0 0 0 SMALL USER_CHARGES @ATOM 1 O 10.6363 -2.5287 0.0873 O.3 1 UNK -0.3287 2 O1 3.7016 -2.8835 -0.6344 O.3 1 UNK -0.3421 3 O2 6.3057 -2.5348 1.9458 O.3 1 UNK -0.3863 4 O3 10.3296 -1.4981 3.6235 O.3 1 UNK -0.3826 5 O4 8.7843 0.1408 1.8140 O.3 1 UNK -0.4581 6 O5 4.4217 0.3836 -0.3256 O.3 1 UNK -0.3468 7 O6 2.1383 -1.4587 0.3496 O.3 1 UNK -0.3454 8 O7 4.8107 2.3464 -1.5596 O.3 1 UNK -0.3456 9 O8 12.1018 -2.9372 -2.2728 O.3 1 UNK -0.3693 10 O9 1.7669 -4.0401 -1.9074 O.3 1 UNK -0.3813 11 O10 3.4283 4.1734 1.0823 O.3 1 UNK -0.3740 12 O11 8.4077 -0.9578 -0.1274 O.2 1 UNK -0.2504 13 O12 3.2526 5.6988 -1.4694 O.3 1 UNK -0.3864 14 O13 13.3353 0.4092 -1.4782 O.3 1 UNK -0.3807 15 N 9.0776 -4.2204 -0.5303 N.4 1 UNK 0.2535 16 N1 -1.0260 -3.4621 -1.3156 N.4 1 UNK 0.2351 17 C 8.7476 -4.4960 0.8765 C.3 1 UNK -0.0122 18 C1 8.9416 -3.2216 1.7223 C.3 1 UNK 0.0287 19 C2 7.3178 -5.0633 1.0007 C.3 1 UNK 0.0023 20 C3 10.3823 -2.7161 1.4851 C.3 1 UNK 0.1039 21 C4 5.4867 -3.2767 1.0403 C.3 1 UNK 0.0902 22 C5 6.3359 -4.2206 0.1647 C.3 1 UNK -0.0141 23 C6 10.7515 -1.4276 2.2592 C.3 1 UNK 0.1265 24 C7 4.7596 -2.2778 0.1177 C.3 1 UNK 0.0950 25 C8 5.7723 -1.5388 -0.7857 C.3 1 UNK 0.0124 26 C9 10.4686 -3.7540 -0.6355 C.3 1 UNK 0.1079 27 C10 10.1893 -0.1257 1.6417 C.3 1 UNK 0.1335 28 C11 5.7903 -0.0439 -0.4141 C.3 1 UNK 0.0793 29 C12 8.7356 -3.6063 3.2005 C.3 1 UNK -0.0548 30 C13 7.3066 -6.5067 0.4654 C.3 1 UNK -0.0572 31 C14 4.4798 -4.1003 1.8660 C.3 1 UNK -0.0336 32 C15 6.5678 0.1616 0.9104 C.3 1 UNK 0.0801 33 C16 12.2886 -1.3209 2.2697 C.3 1 UNK -0.0301 34 C17 5.4299 -1.6887 -2.2812 C.3 1 UNK -0.0576 35 C18 10.8105 -3.5379 -2.1238 C.3 1 UNK 0.1166 36 C19 10.8026 0.2776 0.2825 C.3 1 UNK -0.0157 37 C20 2.4838 -2.8324 0.1163 C.3 1 UNK 0.1909 38 C21 1.3491 -3.5870 -0.6160 C.3 1 UNK 0.1482 39 C22 8.0050 -0.2870 0.8104 C.2 1 UNK 0.3128 40 C23 4.3121 1.8090 -0.3266 C.3 1 UNK 0.1627 41 C24 0.1037 -2.6898 -0.7687 C.3 1 UNK 0.0124 42 C25 2.7150 3.7262 -0.0839 C.3 1 UNK 0.0991 43 C26 2.8310 2.1914 -0.1332 C.3 1 UNK 0.0298 44 C27 6.5592 1.6505 1.3120 C.3 1 UNK -0.0499 45 C28 -0.2483 -2.0402 0.5867 C.3 1 UNK 0.0190 46 C29 0.9940 -1.3652 1.2076 C.3 1 UNK 0.0642 47 C30 3.3203 4.2712 -1.3974 C.3 1 UNK 0.1098 48 C31 10.3724 1.7087 -0.0896 C.3 1 UNK -0.0618 49 C32 4.7767 3.7800 -1.5377 C.3 1 UNK 0.0874 50 C33 1.2210 4.0973 0.0057 C.3 1 UNK -0.0331 51 C34 0.6867 0.1194 1.4768 C.3 1 UNK -0.0384 52 C35 5.3797 4.3115 -2.8513 C.3 1 UNK -0.0361 53 C36 12.0065 -1.5234 -2.0735 C.3 1 UNK 0.0714 54 C37 -1.4851 -4.5106 -0.3906 C.3 1 UNK -0.0430 55 C38 -2.1435 -2.5726 -1.6652 C.3 1 UNK -0.0430 56 C39 3.3263 5.5913 1.2607 C.3 1 UNK 0.0373 57 C40 13.4169 -0.9099 -2.0234 C.3 1 UNK 0.0706 58 C41 14.6452 0.9776 -1.4064 C.3 1 UNK 0.0365 59 H 6.9477 -2.0085 1.4441 H 1 UNK 0.2103 60 H1 9.3627 -1.5665 3.6598 H 1 UNK 0.2104 61 H2 2.5501 -4.6047 -1.8142 H 1 UNK 0.2103 62 H3 2.3298 5.9837 -1.3790 H 1 UNK 0.2100 63 H4 8.9645 -5.0736 -1.0777 H 1 UNK 0.2045 64 H5 8.4528 -3.4971 -0.8866 H 1 UNK 0.2045 65 H6 -0.6876 -3.9237 -2.1599 H 1 UNK 0.2031 66 H7 9.4137 -5.2430 1.2548 H 1 UNK 0.0857 67 H8 8.2487 -2.4504 1.4577 H 1 UNK 0.0379 68 H9 7.0196 -5.0390 2.0280 H 1 UNK 0.0354 69 H10 11.0102 -3.4892 1.8762 H 1 UNK 0.0633 70 H11 5.6815 -4.8799 -0.3663 H 1 UNK 0.0298 71 H12 6.9101 -3.6175 -0.5072 H 1 UNK 0.0298 72 H13 4.2840 -1.5522 0.7440 H 1 UNK 0.0629 73 H14 6.7348 -1.9778 -0.6253 H 1 UNK 0.0349 74 H15 11.1247 -4.4873 -0.2151 H 1 UNK 0.1210 75 H16 10.5878 0.6078 2.3111 H 1 UNK 0.0764 76 H17 6.2951 0.5455 -1.1508 H 1 UNK 0.0608 77 H18 9.4273 -4.3776 3.4681 H 1 UNK 0.0235 78 H19 7.7355 -3.9597 3.3410 H 1 UNK 0.0235 79 H20 8.9010 -2.7487 3.8186 H 1 UNK 0.0235 80 H21 7.6073 -6.5086 -0.5615 H 1 UNK 0.0234 81 H22 6.3192 -6.9103 0.5487 H 1 UNK 0.0234 82 H23 7.9856 -7.1044 1.0370 H 1 UNK 0.0234 83 H24 5.0097 -4.7838 2.4960 H 1 UNK 0.0258 84 H25 3.8396 -4.6470 1.2056 H 1 UNK 0.0258 85 H26 3.8908 -3.4420 2.4699 H 1 UNK 0.0258 86 H27 6.0716 -0.4354 1.6468 H 1 UNK 0.0436 87 H28 12.7050 -2.2110 2.6931 H 1 UNK 0.0259 88 H29 12.5834 -0.4755 2.8556 H 1 UNK 0.0259 89 H30 12.6447 -1.2021 1.2677 H 1 UNK 0.0259 90 H31 4.4696 -1.2572 -2.4722 H 1 UNK 0.0234 91 H32 5.4126 -2.7266 -2.5409 H 1 UNK 0.0234 92 H33 6.1698 -1.1863 -2.8686 H 1 UNK 0.0234 93 H34 10.8047 -4.4833 -2.6248 H 1 UNK 0.0643 94 H35 10.0792 -2.8830 -2.5495 H 1 UNK 0.0643 95 H36 10.4653 -0.4009 -0.4730 H 1 UNK 0.0299 96 H37 11.8695 0.2409 0.3555 H 1 UNK 0.0299 97 H38 2.6230 -3.3210 1.0580 H 1 UNK 0.0939 98 H39 1.1022 -4.4393 -0.0181 H 1 UNK 0.0702 99 H40 4.8961 2.2167 0.4720 H 1 UNK 0.0911 100 H41 0.3183 -1.9047 -1.4633 H 1 UNK 0.0879 101 H42 2.4689 1.7741 0.7831 H 1 UNK 0.0343 102 H43 2.2487 1.8095 -0.9456 H 1 UNK 0.0343 103 H44 7.0602 2.2253 0.5613 H 1 UNK 0.0238 104 H45 7.0631 1.7703 2.2483 H 1 UNK 0.0238 105 H46 5.5484 1.9890 1.4050 H 1 UNK 0.0238 106 H47 -0.6088 -2.7944 1.2546 H 1 UNK 0.0346 107 H48 -1.0001 -1.2959 0.4265 H 1 UNK 0.0346 108 H49 1.2213 -1.8755 2.1202 H 1 UNK 0.0596 109 H50 2.7392 3.8950 -2.2133 H 1 UNK 0.0648 110 H51 9.3059 1.7525 -0.1643 H 1 UNK 0.0231 111 H52 10.8071 1.9789 -1.0292 H 1 UNK 0.0231 112 H53 10.7053 2.3891 0.6662 H 1 UNK 0.0231 113 H54 5.3431 4.1404 -0.7045 H 1 UNK 0.0621 114 H55 0.8127 3.7153 0.9180 H 1 UNK 0.0258 115 H56 0.6974 3.6721 -0.8249 H 1 UNK 0.0258 116 H57 1.1162 5.1620 -0.0138 H 1 UNK 0.0258 117 H58 0.4624 0.6104 0.5529 H 1 UNK 0.0255 118 H59 1.5378 0.5833 1.9299 H 1 UNK 0.0255 119 H60 -0.1537 0.1961 2.1347 H 1 UNK 0.0255 120 H61 4.8082 3.9470 -3.6792 H 1 UNK 0.0255 121 H62 6.3916 3.9755 -2.9409 H 1 UNK 0.0255 122 H63 5.3582 5.3813 -2.8465 H 1 UNK 0.0255 123 H64 11.5006 -1.3276 -1.1512 H 1 UNK 0.0583 124 H65 11.4594 -1.0877 -2.8833 H 1 UNK 0.0583 125 H66 -1.8479 -4.0588 0.5089 H 1 UNK 0.0778 126 H67 -0.6696 -5.1632 -0.1582 H 1 UNK 0.0778 127 H68 -2.2716 -5.0721 -0.8500 H 1 UNK 0.0778 128 H69 -2.5018 -2.0861 -0.7821 H 1 UNK 0.0778 129 H70 -2.9337 -3.1472 -2.1014 H 1 UNK 0.0778 130 H71 -1.8081 -1.8373 -2.3664 H 1 UNK 0.0778 131 H72 3.8691 5.8806 2.1363 H 1 UNK 0.0524 132 H73 2.2976 5.8636 1.3726 H 1 UNK 0.0524 133 H74 3.7360 6.0886 0.4065 H 1 UNK 0.0524 134 H75 14.0485 -1.5141 -1.4062 H 1 UNK 0.0582 135 H76 13.8259 -0.8665 -3.0112 H 1 UNK 0.0582 136 H77 14.5837 1.9648 -0.9983 H 1 UNK 0.0524 137 H78 15.0685 1.0232 -2.3880 H 1 UNK 0.0524 138 H79 15.2637 0.3702 -0.7791 H 1 UNK 0.0524 @BOND 1 26 1 1 2 27 5 1 3 5 39 1 4 37 7 1 5 7 46 1 6 40 8 1 7 8 49 1 8 9 35 1 9 53 9 1 10 11 56 1 11 39 12 2 12 57 14 1 13 14 58 1 14 26 15 1 15 16 54 1 16 16 55 1 17 15 17 1 18 17 18 1 19 17 19 1 20 20 18 1 21 18 29 1 22 19 22 1 23 19 30 1 24 1 20 1 25 20 23 1 26 21 3 1 27 22 21 1 28 21 24 1 29 21 31 1 30 23 4 1 31 23 27 1 32 23 33 1 33 24 2 1 34 24 25 1 35 25 28 1 36 25 34 1 37 35 26 1 38 27 36 1 39 28 6 1 40 32 28 1 41 39 32 1 42 32 44 1 43 36 48 1 44 2 37 1 45 37 38 1 46 38 10 1 47 38 41 1 48 6 40 1 49 40 43 1 50 41 16 1 51 41 45 1 52 42 11 1 53 43 42 1 54 42 47 1 55 42 50 1 56 46 45 1 57 46 51 1 58 47 13 1 59 49 47 1 60 49 52 1 61 53 57 1 62 3 59 1 63 4 60 1 64 10 61 1 65 13 62 1 66 15 63 1 67 15 64 1 68 16 65 1 69 17 66 1 70 18 67 1 71 19 68 1 72 20 69 1 73 22 70 1 74 22 71 1 75 24 72 1 76 25 73 1 77 26 74 1 78 27 75 1 79 28 76 1 80 29 77 1 81 29 78 1 82 29 79 1 83 30 80 1 84 30 81 1 85 30 82 1 86 31 83 1 87 31 84 1 88 31 85 1 89 32 86 1 90 33 87 1 91 33 88 1 92 33 89 1 93 34 90 1 94 34 91 1 95 34 92 1 96 35 93 1 97 35 94 1 98 36 95 1 99 36 96 1 100 37 97 1 101 38 98 1 102 40 99 1 103 41 100 1 104 43 101 1 105 43 102 1 106 44 103 1 107 44 104 1 108 44 105 1 109 45 106 1 110 45 107 1 111 46 108 1 112 47 109 1 113 48 110 1 114 48 111 1 115 48 112 1 116 49 113 1 117 50 114 1 118 50 115 1 119 50 116 1 120 51 117 1 121 51 118 1 122 51 119 1 123 52 120 1 124 52 121 1 125 52 122 1 126 53 123 1 127 53 124 1 128 54 125 1 129 54 126 1 130 54 127 1 131 55 128 1 132 55 129 1 133 55 130 1 134 56 131 1 135 56 132 1 136 56 133 1 137 57 134 1 138 57 135 1 139 58 136 1 140 58 137 1 141 58 138 1 @MOLECULE FDBD00810 79 81 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7199 0.2287 0.3631 O.3 1 UNK -0.3368 2 O1 -2.0630 -0.3629 0.1310 O.3 1 UNK -0.3258 3 O2 2.5813 -0.2744 1.6795 O.3 1 UNK -0.3456 4 O3 -1.4042 2.5216 2.2418 O.3 1 UNK -0.3862 5 O4 2.0226 -2.1099 -0.4451 O.3 1 UNK -0.3785 6 O5 6.0482 -1.1507 0.9073 O.3 1 UNK -0.3838 7 O6 -4.0435 -1.4982 0.7364 O.2 1 UNK -0.4570 8 N 0.0940 3.8462 -0.0171 N.4 1 UNK 0.2310 9 N1 -2.8795 3.2170 -0.2674 N.4 1 UNK 0.2228 10 N2 4.6878 -2.0164 -1.5060 N.4 1 UNK 0.2310 11 N3 -0.4922 -2.4495 1.4040 N.4 1 UNK 0.2254 12 N4 -6.0283 -0.8980 -1.3238 N.4 1 UNK 0.2240 13 C 0.2635 1.5150 0.7879 C.3 1 UNK 0.1326 14 C1 0.1811 2.4464 -0.4365 C.3 1 UNK 0.0121 15 C2 -1.0763 1.3367 1.5232 C.3 1 UNK 0.1181 16 C3 -2.2379 0.9830 0.5795 C.3 1 UNK 0.1336 17 C4 -2.3463 1.9087 -0.6473 C.3 1 UNK 0.0104 18 C5 -0.9884 2.0517 -1.3584 C.3 1 UNK 0.0382 19 C6 2.6303 -0.8352 -0.6975 C.3 1 UNK 0.1584 20 C7 2.1435 0.1523 0.3874 C.3 1 UNK 0.1937 21 C8 4.1731 -0.9707 -0.6146 C.3 1 UNK 0.0398 22 C9 4.6305 -1.2638 0.8241 C.3 1 UNK 0.1236 23 C10 3.9992 -0.2728 1.7963 C.3 1 UNK 0.0821 24 C11 2.1621 -0.3919 -2.0891 C.3 1 UNK -0.0258 25 C12 -2.6535 -1.2911 1.0405 C.3 1 UNK 0.2452 26 C13 0.5749 4.7264 -1.0688 C.3 1 UNK -0.0362 27 C14 -1.8903 -2.6227 1.0216 C.3 1 UNK 0.0430 28 C15 -1.9879 -3.2591 -0.3680 C.3 1 UNK 0.0178 29 C16 0.4901 6.1834 -0.6468 C.3 1 UNK -0.0245 30 C17 6.0767 -1.7591 -1.8458 C.3 1 UNK -0.0444 31 C18 -4.2999 -2.3237 -0.3439 C.2 1 UNK 0.1419 32 C19 -3.3820 -3.1329 -0.9012 C.2 1 UNK -0.0355 33 C20 -5.7056 -2.2340 -0.8464 C.3 1 UNK 0.0231 34 H -0.6748 2.7498 2.8391 H 1 UNK 0.2100 35 H1 2.2932 -2.4295 0.4298 H 1 UNK 0.2106 36 H2 6.4593 -1.7778 0.2919 H 1 UNK 0.2101 37 H3 0.6622 3.9815 0.8191 H 1 UNK 0.2017 38 H4 -0.8815 4.0706 0.1789 H 1 UNK 0.2017 39 H5 -3.7775 3.0953 0.2008 H 1 UNK 0.1998 40 H6 -3.0064 3.7881 -1.1029 H 1 UNK 0.1998 41 H7 -2.2264 3.6798 0.3648 H 1 UNK 0.1998 42 H8 4.1309 -2.0328 -2.3604 H 1 UNK 0.2015 43 H9 4.6268 -2.9156 -1.0284 H 1 UNK 0.2015 44 H10 -0.4431 -2.0253 2.3303 H 1 UNK 0.1999 45 H11 -0.0272 -1.8439 0.7276 H 1 UNK 0.1999 46 H12 -0.0294 -3.3583 1.4213 H 1 UNK 0.1999 47 H13 -6.9923 -0.8795 -1.6566 H 1 UNK 0.1998 48 H14 -5.4000 -0.6490 -2.0878 H 1 UNK 0.1998 49 H15 -5.9188 -0.2289 -0.5617 H 1 UNK 0.1998 50 H16 0.9413 1.9757 1.4759 H 1 UNK 0.0681 51 H17 1.0810 2.3341 -1.0044 H 1 UNK 0.0879 52 H18 -0.9448 0.5146 2.1953 H 1 UNK 0.0649 53 H19 -3.1432 1.1072 1.1361 H 1 UNK 0.0681 54 H20 -3.0295 1.4598 -1.3376 H 1 UNK 0.0878 55 H21 -0.7509 1.1139 -1.8156 H 1 UNK 0.0377 56 H22 -1.0989 2.8476 -2.0649 H 1 UNK 0.0377 57 H23 2.5559 1.1187 0.1851 H 1 UNK 0.0942 58 H24 4.5727 -0.0299 -0.9312 H 1 UNK 0.0907 59 H25 4.3244 -2.2560 1.0826 H 1 UNK 0.0674 60 H26 4.2680 -0.5442 2.7958 H 1 UNK 0.0589 61 H27 4.3586 0.7078 1.5637 H 1 UNK 0.0589 62 H28 1.0951 -0.3125 -2.0979 H 1 UNK 0.0261 63 H29 2.4721 -1.1131 -2.8162 H 1 UNK 0.0261 64 H30 2.5925 0.5591 -2.3240 H 1 UNK 0.0261 65 H31 -2.5897 -0.8778 2.0254 H 1 UNK 0.1116 66 H32 -0.0216 4.5815 -1.9452 H 1 UNK 0.0811 67 H33 1.5995 4.4899 -1.2667 H 1 UNK 0.0811 68 H34 -2.3419 -3.2722 1.7421 H 1 UNK 0.0915 69 H35 -1.7282 -4.2949 -0.3008 H 1 UNK 0.0365 70 H36 -1.3153 -2.7545 -1.0298 H 1 UNK 0.0365 71 H37 -0.5295 6.4374 -0.4446 H 1 UNK 0.0281 72 H38 0.8632 6.8050 -1.4338 H 1 UNK 0.0281 73 H39 1.0768 6.3340 0.2352 H 1 UNK 0.0281 74 H40 6.1525 -0.8172 -2.3478 H 1 UNK 0.0777 75 H41 6.4365 -2.5356 -2.4881 H 1 UNK 0.0777 76 H42 6.6641 -1.7350 -0.9517 H 1 UNK 0.0777 77 H43 -3.6484 -3.6889 -1.7288 H 1 UNK 0.0609 78 H44 -5.8300 -2.9281 -1.6512 H 1 UNK 0.0896 79 H45 -6.3629 -2.4629 -0.0337 H 1 UNK 0.0896 @BOND 1 1 13 1 2 1 20 1 3 2 16 1 4 2 25 1 5 3 20 1 6 3 23 1 7 4 15 1 8 5 19 1 9 6 22 1 10 7 25 1 11 7 31 1 12 8 14 1 13 8 26 1 14 9 17 1 15 10 21 1 16 10 30 1 17 11 27 1 18 12 33 1 19 13 14 1 20 13 15 1 21 14 18 1 22 15 16 1 23 16 17 1 24 17 18 1 25 19 20 1 26 19 21 1 27 19 24 1 28 21 22 1 29 22 23 1 30 25 27 1 31 26 29 1 32 27 28 1 33 28 32 1 34 31 32 2 35 31 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 10 43 1 46 11 44 1 47 11 45 1 48 11 46 1 49 12 47 1 50 12 48 1 51 12 49 1 52 13 50 1 53 14 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 18 55 1 58 18 56 1 59 20 57 1 60 21 58 1 61 22 59 1 62 23 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 24 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 29 71 1 74 29 72 1 75 29 73 1 76 30 74 1 77 30 75 1 78 30 76 1 79 32 77 1 80 33 78 1 81 33 79 1 @MOLECULE FDBD00811 44 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5604 -1.0395 1.2439 O.3 1 UNK -0.4765 2 O1 -1.6024 -3.2458 -0.3367 O.2 1 UNK -0.2934 3 O2 -3.7900 0.6985 0.5141 O.3 1 UNK -0.4914 4 N 3.2122 0.9116 0.4873 N.4 1 UNK 0.2357 5 C 0.7515 -0.6227 0.6656 C.3 1 UNK 0.0561 6 C1 1.8678 -0.9528 -0.3316 C.3 1 UNK 0.0165 7 C2 2.5371 0.3989 -0.7298 C.3 1 UNK -0.0132 8 C3 -0.2870 -1.7090 0.9857 C.3 1 UNK 0.1680 9 C4 1.3921 -0.0145 1.9318 C.3 1 UNK 0.0015 10 C5 -0.1913 0.3568 0.0618 C.ar 1 UNK 0.0121 11 C6 1.3694 -1.7866 -1.5186 C.3 1 UNK -0.0373 12 C7 1.5290 1.3996 -1.3973 C.3 1 UNK 0.0162 13 C8 2.3083 1.1802 1.6107 C.3 1 UNK -0.0309 14 C9 0.1294 1.3493 -0.8438 C.ar 1 UNK -0.0345 15 C10 0.6811 -3.0513 -1.0178 C.3 1 UNK 0.0101 16 C11 -0.5128 -2.7002 -0.1588 C.2 1 UNK 0.1744 17 C12 -1.4805 0.1041 0.4843 C.ar 1 UNK 0.1670 18 C13 4.0952 2.0442 0.2298 C.3 1 UNK -0.0428 19 C14 -0.9113 2.1801 -1.2593 C.ar 1 UNK -0.0544 20 C15 -2.5193 0.9195 0.0982 C.ar 1 UNK 0.1618 21 C16 -2.2217 1.9755 -0.7753 C.ar 1 UNK -0.0160 22 C17 -4.7965 1.6041 0.0557 C.3 1 UNK 0.0790 23 H 3.8032 0.1336 0.7803 H 1 UNK 0.2033 24 H1 2.6042 -1.5878 0.1150 H 1 UNK 0.0366 25 H2 3.2668 0.2606 -1.5001 H 1 UNK 0.0857 26 H3 0.0812 -2.2648 1.8226 H 1 UNK 0.0823 27 H4 1.9712 -0.7699 2.4205 H 1 UNK 0.0327 28 H5 0.6012 0.3406 2.5589 H 1 UNK 0.0327 29 H6 2.2010 -2.0568 -2.1354 H 1 UNK 0.0274 30 H7 0.6697 -1.2075 -2.0843 H 1 UNK 0.0274 31 H8 1.4817 1.1767 -2.4427 H 1 UNK 0.0368 32 H9 1.8992 2.3822 -1.1915 H 1 UNK 0.0368 33 H10 1.6978 2.0240 1.3652 H 1 UNK 0.0815 34 H11 2.9114 1.3675 2.4744 H 1 UNK 0.0815 35 H12 1.3751 -3.6241 -0.4389 H 1 UNK 0.0343 36 H13 0.3460 -3.6195 -1.8603 H 1 UNK 0.0343 37 H14 3.5134 2.8864 -0.0817 H 1 UNK 0.0778 38 H15 4.7906 1.7862 -0.5414 H 1 UNK 0.0778 39 H16 4.6292 2.2906 1.1237 H 1 UNK 0.0778 40 H17 -0.7226 2.9474 -1.9232 H 1 UNK 0.0622 41 H18 -2.9755 2.6157 -1.0701 H 1 UNK 0.0655 42 H19 -5.7456 1.3152 0.4566 H 1 UNK 0.0660 43 H20 -4.8384 1.5794 -1.0132 H 1 UNK 0.0660 44 H21 -4.5589 2.5955 0.3806 H 1 UNK 0.0660 @BOND 1 1 8 1 2 1 17 1 3 2 16 2 4 3 20 1 5 3 22 1 6 4 7 1 7 4 13 1 8 4 18 1 9 5 6 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 11 1 15 7 12 1 16 8 16 1 17 9 13 1 18 10 14 ar 19 10 17 ar 20 11 15 1 21 12 14 1 22 14 19 ar 23 15 16 1 24 17 20 ar 25 19 21 ar 26 20 21 ar 27 4 23 1 28 6 24 1 29 7 25 1 30 8 26 1 31 9 27 1 32 9 28 1 33 11 29 1 34 11 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 15 35 1 40 15 36 1 41 18 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 21 41 1 46 22 42 1 47 22 43 1 48 22 44 1 @MOLECULE FDBD00812 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0923 -0.5620 0.3511 O.3 1 UNK -0.4447 2 O1 -5.5135 0.0635 -1.3594 O.2 1 UNK -0.2511 3 O2 6.4969 -2.0071 -1.0067 O.2 1 UNK -0.4090 4 N 6.2607 -0.6349 -1.0954 N.2 1 UNK -0.0921 5 C -1.6606 -0.0749 0.4672 C.3 1 UNK 0.0249 6 C1 -0.8200 0.9756 -0.2948 C.3 1 UNK -0.0275 7 C2 0.5407 1.2349 0.3573 C.3 1 UNK -0.0339 8 C3 1.3463 -0.1090 0.3957 C.3 1 UNK -0.0314 9 C4 -2.9846 -0.0261 -0.3580 C.3 1 UNK 0.1787 10 C5 -0.8832 -1.4049 0.4651 C.3 1 UNK -0.0423 11 C6 -1.7841 2.1463 -0.4714 C.3 1 UNK -0.0447 12 C7 0.5331 -1.2494 1.0506 C.3 1 UNK -0.0487 13 C8 -3.1731 1.4918 -0.6280 C.3 1 UNK -0.0005 14 C9 2.7187 0.1426 1.0778 C.3 1 UNK -0.0161 15 C10 1.3313 2.3385 -0.3731 C.3 1 UNK -0.0460 16 C11 -1.9490 0.3158 1.9465 C.3 1 UNK -0.0454 17 C12 2.7288 2.5307 0.2227 C.3 1 UNK -0.0309 18 C13 3.4402 1.2051 0.2656 C.2 1 UNK -0.0644 19 C14 3.6055 -1.0941 1.2959 C.3 1 UNK -0.0407 20 C15 -2.8986 -0.7498 -1.6424 C.1 1 UNK -0.0576 21 C16 -2.7410 -0.7681 2.6284 C.3 1 UNK -0.0646 22 C17 4.3143 -1.5298 0.0258 C.3 1 UNK -0.0067 23 C18 4.5650 0.9889 -0.4336 C.2 1 UNK -0.0378 24 C19 5.1290 -0.3809 -0.5228 C.2 1 UNK 0.0799 25 C20 -5.3064 -0.4497 -0.2681 C.2 1 UNK 0.3054 26 C21 -2.8292 -1.3380 -2.6864 C.1 1 UNK -0.1152 27 C22 -6.3750 -1.0550 0.5907 C.3 1 UNK 0.0333 28 H 7.2785 -2.3725 -1.3722 H 1 UNK 0.3278 29 H1 -0.4759 0.6671 -1.2599 H 1 UNK 0.0310 30 H2 0.3834 1.5892 1.3546 H 1 UNK 0.0307 31 H3 1.5325 -0.4449 -0.6030 H 1 UNK 0.0309 32 H4 -0.8033 -1.7562 -0.5424 H 1 UNK 0.0272 33 H5 -1.4183 -2.1002 1.0775 H 1 UNK 0.0272 34 H6 -1.5336 2.7127 -1.3439 H 1 UNK 0.0270 35 H7 -1.7487 2.8271 0.3533 H 1 UNK 0.0270 36 H8 0.4469 -1.0465 2.0977 H 1 UNK 0.0268 37 H9 1.0568 -2.1622 0.8574 H 1 UNK 0.0268 38 H10 -3.8593 1.9096 0.0787 H 1 UNK 0.0314 39 H11 -3.5705 1.6621 -1.6068 H 1 UNK 0.0314 40 H12 2.5167 0.4640 2.0782 H 1 UNK 0.0349 41 H13 0.7923 3.2595 -0.2946 H 1 UNK 0.0271 42 H14 1.4448 2.0433 -1.3953 H 1 UNK 0.0271 43 H15 -2.5078 1.2280 1.9681 H 1 UNK 0.0270 44 H16 -1.0192 0.4432 2.4604 H 1 UNK 0.0270 45 H17 2.6432 2.9223 1.2148 H 1 UNK 0.0310 46 H18 3.2847 3.2154 -0.3832 H 1 UNK 0.0310 47 H19 2.9921 -1.9002 1.6408 H 1 UNK 0.0275 48 H20 4.3545 -0.8356 2.0150 H 1 UNK 0.0275 49 H21 -3.6731 -0.9021 2.1204 H 1 UNK 0.0230 50 H22 -2.9256 -0.4892 3.6448 H 1 UNK 0.0230 51 H23 -2.1871 -1.6833 2.6046 H 1 UNK 0.0230 52 H24 3.5889 -1.8304 -0.7011 H 1 UNK 0.0329 53 H25 4.9637 -2.3511 0.2464 H 1 UNK 0.0329 54 H26 5.0371 1.7741 -0.9086 H 1 UNK 0.0636 55 H27 -2.7717 -1.8251 -3.5510 H 1 UNK 0.1229 56 H28 -5.9373 -1.4344 1.4903 H 1 UNK 0.0342 57 H29 -6.8490 -1.8542 0.0601 H 1 UNK 0.0342 58 H30 -7.1018 -0.3086 0.8349 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 25 1 3 2 25 2 4 3 4 1 5 4 24 2 6 5 6 1 7 5 9 1 8 5 10 1 9 5 16 1 10 6 7 1 11 6 11 1 12 7 8 1 13 7 15 1 14 8 12 1 15 8 14 1 16 9 13 1 17 9 20 1 18 10 12 1 19 11 13 1 20 14 18 1 21 14 19 1 22 15 17 1 23 16 21 1 24 17 18 1 25 18 23 2 26 19 22 1 27 20 26 3 28 22 24 1 29 23 24 1 30 25 27 1 31 3 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 19 47 1 51 19 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 27 58 1 @MOLECULE FDBD00813 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.2714 -8.5350 1.1015 C.3 1 UNK 0.0000 2 C1 12.3350 -9.7185 0.1158 C.3 1 UNK 0.0000 3 C2 12.1878 -8.7510 -1.0751 C.3 1 UNK 0.0000 4 C3 12.1176 -7.5707 -0.0889 C.3 1 UNK 0.0000 5 O 10.5153 -6.2107 -1.2524 O.3 1 UNK 0.0000 6 C4 10.7849 -6.8759 -0.1324 C.2 1 UNK 0.0000 7 C5 13.2748 -6.6178 -0.2039 C.2 1 UNK 0.0000 8 O1 13.3851 -5.7214 0.7728 O.3 1 UNK 0.0000 9 Pt 11.9081 -5.3899 -0.0171 Pt 1 UNK 0.0000 10 O2 9.9930 -6.9126 0.7951 O.2 1 UNK 0.0000 11 O3 14.0680 -6.6544 -1.1303 O.2 1 UNK 0.0000 12 N 16.3520 -6.1583 0.8389 N.4 1 UNK 1.0000 13 N1 15.3597 -8.9793 0.2731 N.4 1 UNK 1.0000 14 H 13.1654 -8.3898 1.6712 H 1 UNK 0.0000 15 H1 11.5633 -8.5297 1.9037 H 1 UNK 0.0000 16 H2 11.5261 -10.4118 0.2156 H 1 UNK 0.0000 17 H3 13.1549 -10.4050 0.1524 H 1 UNK 0.0000 18 H4 11.2974 -8.8956 -1.6506 H 1 UNK 0.0000 19 H5 12.9008 -8.7544 -1.8729 H 1 UNK 0.0000 20 H6 17.3720 -6.1583 0.8389 H 1 UNK 0.0000 21 H7 16.0120 -6.9696 0.3225 H 1 UNK 0.0000 22 H8 16.0120 -5.3055 0.3945 H 1 UNK 0.0000 23 H9 16.0120 -6.1999 1.7997 H 1 UNK 0.0000 24 H10 16.3797 -8.9793 0.2731 H 1 UNK 0.0000 25 H11 15.0197 -8.5167 1.1162 H 1 UNK 0.0000 26 H12 15.0197 -9.9407 0.2522 H 1 UNK 0.0000 27 H13 15.0197 -8.4805 -0.5491 H 1 UNK 0.0000 @BOND 1 1 2 1 2 3 2 1 3 4 3 1 4 4 1 1 5 4 7 1 6 6 5 1 7 6 4 1 8 6 10 2 9 7 8 1 10 7 11 2 11 8 9 1 12 9 5 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 12 20 1 20 12 21 1 21 12 22 1 22 12 23 1 23 13 24 1 24 13 25 1 25 13 26 1 26 13 27 1 @MOLECULE FDBD00814 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1525 0.1126 1.9964 O.3 1 UNK -0.3804 2 O1 0.1145 -1.8609 -1.7648 O.3 1 UNK -0.3914 3 O2 5.2478 0.4341 -0.6874 O.2 1 UNK -0.2919 4 O3 6.2265 -1.8372 0.3625 O.3 1 UNK -0.3874 5 O4 -5.8974 -0.9921 1.6932 O.2 1 UNK -0.2879 6 C 2.0238 0.0136 -0.1866 C.3 1 UNK 0.0091 7 C1 1.0057 1.0881 0.2551 C.3 1 UNK -0.0292 8 C2 -0.3642 0.9536 -0.4276 C.3 1 UNK -0.0308 9 C3 -0.9714 -0.4447 -0.0670 C.3 1 UNK 0.0007 10 C4 3.2606 0.4863 0.6258 C.3 1 UNK 0.1315 11 C5 1.4427 -1.3606 0.2013 C.3 1 UNK -0.0178 12 C6 0.0281 -1.6066 -0.3698 C.3 1 UNK 0.0600 13 C7 1.7821 2.3938 0.1036 C.3 1 UNK -0.0463 14 C8 -2.4352 -0.6224 -0.6345 C.3 1 UNK 0.0133 15 C9 3.2244 2.0272 0.5102 C.3 1 UNK -0.0162 16 C10 -1.2973 2.0967 0.0095 C.3 1 UNK -0.0432 17 C11 -2.7168 1.9469 -0.5541 C.3 1 UNK -0.0212 18 C12 2.3495 0.0638 -1.7052 C.3 1 UNK -0.0562 19 C13 -3.2690 0.5821 -0.1517 C.2 1 UNK -0.0531 20 C14 4.5642 -0.1055 0.1813 C.2 1 UNK 0.1902 21 C15 -2.5097 -0.6814 -2.1780 C.3 1 UNK -0.0520 22 C16 -3.0163 -1.9404 -0.1417 C.2 1 UNK -0.0701 23 C17 -3.5528 3.1678 -0.1454 C.3 1 UNK -0.0587 24 C18 -4.3775 0.4385 0.5959 C.2 1 UNK -0.0146 25 C19 4.9817 -1.3932 0.8592 C.3 1 UNK 0.1052 26 C20 -4.1170 -2.0739 0.6025 C.2 1 UNK -0.0180 27 C21 -4.8795 -0.8862 1.0171 C.2 1 UNK 0.1787 28 H 2.3248 0.4618 2.3624 H 1 UNK 0.2108 29 H1 -0.7745 -2.0150 -2.1210 H 1 UNK 0.2098 30 H2 6.4768 -2.6618 0.8079 H 1 UNK 0.2100 31 H3 0.6690 1.0001 1.2669 H 1 UNK 0.0310 32 H4 -0.2508 1.0226 -1.4893 H 1 UNK 0.0308 33 H5 -1.1080 -0.4940 0.9931 H 1 UNK 0.0340 34 H6 1.3936 -1.4201 1.2685 H 1 UNK 0.0297 35 H7 2.0873 -2.1070 -0.2137 H 1 UNK 0.0297 36 H8 -0.3714 -2.4659 0.1271 H 1 UNK 0.0596 37 H9 1.3857 3.1481 0.7508 H 1 UNK 0.0269 38 H10 1.7248 2.7914 -0.8881 H 1 UNK 0.0269 39 H11 3.9160 2.3597 -0.2355 H 1 UNK 0.0297 40 H12 3.5005 2.4943 1.4324 H 1 UNK 0.0297 41 H13 -0.8881 3.0237 -0.3341 H 1 UNK 0.0274 42 H14 -1.3673 2.0682 1.0768 H 1 UNK 0.0274 43 H15 -2.7390 1.9484 -1.6239 H 1 UNK 0.0343 44 H16 2.7508 1.0244 -1.9523 H 1 UNK 0.0236 45 H17 1.4549 -0.1044 -2.2676 H 1 UNK 0.0236 46 H18 3.0670 -0.6940 -1.9413 H 1 UNK 0.0236 47 H19 -2.1130 0.2234 -2.5891 H 1 UNK 0.0241 48 H20 -3.5294 -0.7942 -2.4818 H 1 UNK 0.0241 49 H21 -1.9382 -1.5142 -2.5311 H 1 UNK 0.0241 50 H22 -2.5170 -2.8043 -0.4052 H 1 UNK 0.0582 51 H23 -3.5813 3.2395 0.9218 H 1 UNK 0.0235 52 H24 -4.5484 3.0607 -0.5224 H 1 UNK 0.0235 53 H25 -3.1114 4.0542 -0.5508 H 1 UNK 0.0235 54 H26 -4.8957 1.2826 0.8856 H 1 UNK 0.0656 55 H27 5.0635 -1.2251 1.9127 H 1 UNK 0.0637 56 H28 4.2443 -2.1423 0.6592 H 1 UNK 0.0637 57 H29 -4.4339 -3.0137 0.8878 H 1 UNK 0.0653 @BOND 1 1 10 1 2 2 12 1 3 3 20 2 4 4 25 1 5 5 27 2 6 6 7 1 7 6 10 1 8 6 11 1 9 6 18 1 10 7 8 1 11 7 13 1 12 8 9 1 13 8 16 1 14 9 12 1 15 9 14 1 16 10 15 1 17 10 20 1 18 11 12 1 19 13 15 1 20 14 19 1 21 14 21 1 22 14 22 1 23 16 17 1 24 17 19 1 25 17 23 1 26 19 24 2 27 20 25 1 28 22 26 2 29 24 27 1 30 26 27 1 31 1 28 1 32 2 29 1 33 4 30 1 34 7 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 21 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 @MOLECULE FDBD00815 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1604 -1.6209 -0.5169 O.3 1 UNK -0.3733 2 O1 2.2569 -2.9044 -1.1529 O.3 1 UNK -0.3842 3 N 2.5704 0.2789 0.7112 N.4 1 UNK 0.2307 4 N1 -2.8398 2.1809 -0.4326 N.4 1 UNK 0.2294 5 C 2.1449 -2.0538 -0.0082 C.3 1 UNK 0.1179 6 C1 2.5922 -0.6472 -0.4129 C.3 1 UNK -0.0046 7 C2 3.0536 1.5938 0.3124 C.3 1 UNK -0.0283 8 C3 0.7064 -2.1067 0.5016 C.3 1 UNK 0.0789 9 C4 -1.6072 0.3212 -0.4319 C.3 1 UNK 0.0330 10 C5 -1.3195 -1.0189 -0.1051 C.3 1 UNK 0.0669 11 C6 4.4912 1.4991 -0.1908 C.3 1 UNK -0.0219 12 C7 2.9487 2.5532 1.4938 C.3 1 UNK -0.0219 13 C8 -2.8054 0.8802 0.0176 C.3 1 UNK -0.0172 14 C9 -0.9252 1.3310 -1.1670 C.3 1 UNK -0.0023 15 C10 -2.2388 -1.7482 0.6577 C.3 1 UNK -0.0259 16 C11 -3.7338 0.1634 0.7806 C.3 1 UNK -0.0093 17 C12 -1.7079 2.4624 -1.1496 C.3 1 UNK -0.0329 18 C13 -3.4267 -1.1640 1.0929 C.3 1 UNK -0.0456 19 H 3.1674 -2.8794 -1.4865 H 1 UNK 0.2101 20 H1 3.1668 -0.0845 1.4546 H 1 UNK 0.2017 21 H2 1.6086 0.3711 1.0382 H 1 UNK 0.2017 22 H3 -2.8987 2.8126 0.3661 H 1 UNK 0.2016 23 H4 -3.6543 2.3038 -1.0341 H 1 UNK 0.2016 24 H5 2.7740 -2.3729 0.7964 H 1 UNK 0.0670 25 H6 3.5893 -0.6995 -0.7977 H 1 UNK 0.0840 26 H7 1.9094 -0.2841 -1.1524 H 1 UNK 0.0840 27 H8 2.4503 1.9681 -0.4881 H 1 UNK 0.0845 28 H9 0.4474 -3.1165 0.7425 H 1 UNK 0.0588 29 H10 0.6098 -1.5023 1.3793 H 1 UNK 0.0588 30 H11 -0.8254 -0.3900 -0.5987 H 1 UNK 0.0383 31 H12 -0.5892 -0.5400 -0.7233 H 1 UNK 0.0601 32 H13 5.1191 1.1265 0.5914 H 1 UNK 0.0284 33 H14 4.8297 2.4696 -0.4880 H 1 UNK 0.0284 34 H15 4.5328 0.8348 -1.0286 H 1 UNK 0.0284 35 H16 3.5482 2.1902 2.3023 H 1 UNK 0.0284 36 H17 1.9283 2.6209 1.8087 H 1 UNK 0.0284 37 H18 3.2960 3.5214 1.1989 H 1 UNK 0.0284 38 H19 -3.7068 0.7093 0.5683 H 1 UNK 0.0854 39 H20 -0.7741 1.0080 -2.1758 H 1 UNK 0.0322 40 H21 0.0313 1.5305 -0.7308 H 1 UNK 0.0322 41 H22 -1.7187 -2.0722 1.5349 H 1 UNK 0.0290 42 H23 -2.5788 -2.4945 -0.0295 H 1 UNK 0.0290 43 H24 -4.6575 0.1599 0.2406 H 1 UNK 0.0320 44 H25 -3.7565 0.6667 1.7246 H 1 UNK 0.0320 45 H26 -1.1747 3.2661 -0.6863 H 1 UNK 0.0814 46 H27 -1.9620 2.7549 -2.1470 H 1 UNK 0.0814 47 H28 -3.4259 -1.2327 2.1607 H 1 UNK 0.0268 48 H29 -4.1697 -1.7108 0.5508 H 1 UNK 0.0268 @BOND 1 1 8 1 2 1 10 1 3 2 5 1 4 3 6 1 5 3 7 1 6 4 13 1 7 4 17 1 8 5 6 1 9 5 8 1 10 7 11 1 11 7 12 1 12 9 10 1 13 9 13 1 14 9 14 1 15 10 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 16 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 18 48 1 @MOLECULE FDBD00816 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4782 0.3485 1.5770 O.2 1 UNK -0.2693 2 N -2.8530 0.8984 0.4377 N.4 1 UNK 0.2418 3 N1 0.4549 -0.0892 -0.5383 N.am 1 UNK -0.2804 4 C -1.9120 0.0247 -0.2874 C.3 1 UNK 0.0567 5 C1 -2.3428 -1.4477 -0.2403 C.3 1 UNK -0.0008 6 C2 -3.7660 -1.6334 -0.7478 C.3 1 UNK -0.0427 7 C3 -4.7100 -0.6993 -0.0048 C.3 1 UNK -0.0123 8 C4 -4.2234 0.7468 -0.0837 C.3 1 UNK -0.0314 9 C5 -0.5705 0.1157 0.3761 C.2 1 UNK 0.2655 10 C6 -2.4656 2.3124 0.3543 C.3 1 UNK -0.0424 11 C7 1.8476 -0.0793 -0.2870 C.ar 1 UNK 0.0394 12 C8 2.5510 1.1114 -0.3939 C.ar 1 UNK -0.0290 13 C9 2.4858 -1.2604 0.0613 C.ar 1 UNK -0.0290 14 C10 3.9238 1.1211 -0.1473 C.ar 1 UNK -0.0571 15 C11 3.8587 -1.2506 0.3080 C.ar 1 UNK -0.0571 16 C12 1.8790 2.3927 -0.7689 C.3 1 UNK -0.0379 17 C13 1.7432 -2.5518 0.1811 C.3 1 UNK -0.0379 18 C14 4.5776 -0.0598 0.2037 C.ar 1 UNK -0.0611 19 H -2.8229 0.6085 1.4152 H 1 UNK 0.2038 20 H1 0.1813 -0.2611 -1.4683 H 1 UNK 0.1550 21 H2 -1.8865 0.3482 -1.3070 H 1 UNK 0.0950 22 H3 -2.2872 -1.7933 0.7708 H 1 UNK 0.0325 23 H4 -1.6868 -2.0080 -0.8732 H 1 UNK 0.0325 24 H5 -4.0703 -2.6464 -0.5864 H 1 UNK 0.0269 25 H6 -3.7984 -1.4067 -1.7930 H 1 UNK 0.0269 26 H7 -4.7598 -0.9962 1.0220 H 1 UNK 0.0317 27 H8 -5.6767 -0.7591 -0.4595 H 1 UNK 0.0317 28 H9 -4.2406 1.0616 -1.1062 H 1 UNK 0.0814 29 H10 -4.8737 1.3472 0.5176 H 1 UNK 0.0814 30 H11 -2.4929 2.6300 -0.6671 H 1 UNK 0.0778 31 H12 -1.4747 2.4340 0.7393 H 1 UNK 0.0778 32 H13 -3.1469 2.9034 0.9299 H 1 UNK 0.0778 33 H14 4.4557 2.0021 -0.2246 H 1 UNK 0.0621 34 H15 4.3425 -2.1244 0.5677 H 1 UNK 0.0621 35 H16 0.8350 2.2161 -0.9230 H 1 UNK 0.0278 36 H17 2.3132 2.7728 -1.6699 H 1 UNK 0.0278 37 H18 2.0077 3.1065 0.0178 H 1 UNK 0.0278 38 H19 0.7085 -2.3899 -0.0382 H 1 UNK 0.0278 39 H20 1.8419 -2.9289 1.1776 H 1 UNK 0.0278 40 H21 2.1476 -3.2612 -0.5104 H 1 UNK 0.0278 41 H22 5.5933 -0.0526 0.3863 H 1 UNK 0.0618 @BOND 1 1 9 2 2 2 4 1 3 2 8 1 4 2 10 1 5 3 9 am 6 3 11 1 7 4 5 1 8 4 9 1 9 5 6 1 10 6 7 1 11 7 8 1 12 11 12 ar 13 11 13 ar 14 12 14 ar 15 12 16 1 16 13 15 ar 17 13 17 1 18 14 18 ar 19 15 18 ar 20 2 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 17 40 1 42 18 41 1 @MOLECULE FDBD00817 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3117 2.4669 -0.1697 O.2 1 UNK -0.2756 2 N -3.6728 0.5603 0.1170 N.am 1 UNK -0.2719 3 N1 1.9691 -0.1876 0.1911 N.ar 1 UNK -0.0501 4 N2 1.8928 0.4912 1.3705 N.ar 1 UNK -0.1616 5 N3 3.5533 -0.6351 -1.5712 N.ar 1 UNK -0.1913 6 N4 6.4393 1.4665 0.1742 N.1 1 UNK -0.1905 7 C -0.3753 -1.0991 0.1551 C.ar 1 UNK 0.0508 8 C1 -2.6568 -0.3471 0.4187 C.ar 1 UNK 0.0370 9 C2 0.9620 -0.9358 -0.4427 C.ar 1 UNK 0.2486 10 C3 -1.3910 -0.1914 -0.1464 C.ar 1 UNK -0.0267 11 C4 -5.0778 0.0539 0.0323 C.3 1 UNK 0.0169 12 C5 -0.6264 -2.1626 1.0225 C.ar 1 UNK -0.0481 13 C6 -2.9074 -1.4106 1.2859 C.ar 1 UNK -0.0402 14 C7 3.2377 -0.0517 -0.3812 C.ar 1 UNK 0.3531 15 C8 -1.8922 -2.3183 1.5878 C.ar 1 UNK -0.0592 16 C9 1.2315 -1.5281 -1.6183 C.ar 1 UNK 0.0314 17 C10 -3.4265 1.9399 -0.2044 C.2 1 UNK 0.2167 18 C11 -5.3582 -0.4780 -1.3601 C.3 1 UNK -0.0489 19 C12 3.9739 0.7305 0.4789 C.ar 1 UNK 0.1673 20 C13 2.6068 -1.3189 -2.1353 C.ar 1 UNK 0.0405 21 C14 3.0995 1.0311 1.5296 C.ar 1 UNK 0.0864 22 C15 -4.5960 2.7897 -0.6461 C.3 1 UNK 0.0127 23 C16 5.3261 1.1342 0.3117 C.1 1 UNK 0.1093 24 H 1.1169 0.5658 1.9719 H 1 UNK 0.2365 25 H1 -1.2058 0.5956 -0.7878 H 1 UNK 0.0644 26 H2 -5.7555 0.8531 0.2487 H 1 UNK 0.0466 27 H3 -5.2080 -0.7367 0.7415 H 1 UNK 0.0466 28 H4 0.1245 -2.8343 1.2460 H 1 UNK 0.0626 29 H5 -3.8438 -1.5258 1.7041 H 1 UNK 0.0636 30 H6 -2.0775 -3.1051 2.2294 H 1 UNK 0.0618 31 H7 0.5306 -2.0897 -2.1266 H 1 UNK 0.0700 32 H8 -5.2297 0.3080 -2.0747 H 1 UNK 0.0245 33 H9 -6.3633 -0.8421 -1.4071 H 1 UNK 0.0245 34 H10 -4.6794 -1.2752 -1.5808 H 1 UNK 0.0245 35 H11 2.8337 -1.7642 -3.0382 H 1 UNK 0.0834 36 H12 3.3624 1.6103 2.3422 H 1 UNK 0.0878 37 H13 -4.2578 3.7845 -0.8482 H 1 UNK 0.0323 38 H14 -5.3324 2.8141 0.1298 H 1 UNK 0.0323 39 H15 -5.0257 2.3720 -1.5326 H 1 UNK 0.0323 @BOND 1 1 17 2 2 2 8 1 3 2 11 1 4 2 17 am 5 3 4 ar 6 3 9 ar 7 3 14 ar 8 4 21 ar 9 5 14 ar 10 5 20 ar 11 6 23 3 12 7 9 1 13 7 10 ar 14 7 12 ar 15 8 10 ar 16 8 13 ar 17 9 16 ar 18 11 18 1 19 12 15 ar 20 13 15 ar 21 14 19 ar 22 16 20 ar 23 17 22 1 24 19 21 ar 25 19 23 1 26 4 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 18 33 1 36 18 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 @MOLECULE FDBD00818 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.5369 2.3949 -0.6544 Br 1 UNK -0.0503 2 O 1.1157 -2.4390 1.3250 O.2 1 UNK -0.2866 3 O1 -4.7540 2.4765 0.7349 O.co2 1 UNK -0.5495 4 O2 -2.9120 2.3047 -0.5810 O.co2 1 UNK -0.5495 5 N -1.1185 0.0629 1.7981 N.pl3 1 UNK -0.3572 6 C -2.6303 -0.4664 -0.0315 C.ar 1 UNK -0.0206 7 C1 -0.4121 -1.3384 -0.0624 C.ar 1 UNK 0.0431 8 C2 -1.3763 -0.5856 0.5676 C.ar 1 UNK 0.0391 9 C3 -3.7191 0.3362 0.6038 C.3 1 UNK 0.0138 10 C4 -2.8867 -1.1038 -1.2454 C.ar 1 UNK -0.0564 11 C5 0.9428 -1.4871 0.5496 C.2 1 UNK 0.1949 12 C6 -0.6353 -1.9796 -1.2613 C.ar 1 UNK -0.0491 13 C7 2.0323 -0.5669 0.2641 C.ar 1 UNK 0.0224 14 C8 -1.8893 -1.8605 -1.8603 C.ar 1 UNK -0.0607 15 C9 1.8316 0.5018 -0.6095 C.ar 1 UNK -0.0499 16 C10 3.2777 -0.7527 0.8641 C.ar 1 UNK -0.0499 17 C11 -3.7241 1.7889 0.1746 C.2 1 UNK 0.0461 18 C12 2.8763 1.3848 -0.8831 C.ar 1 UNK -0.0471 19 C13 4.3225 0.1303 0.5904 C.ar 1 UNK -0.0471 20 C14 4.1217 1.1988 -0.2832 C.ar 1 UNK 0.0179 21 H -1.8239 0.5964 2.2306 H 1 UNK 0.1423 22 H1 -0.2337 -0.0193 2.2219 H 1 UNK 0.1423 23 H2 -3.5942 0.2967 1.6657 H 1 UNK 0.0374 24 H3 -4.6494 -0.0892 0.2900 H 1 UNK 0.0374 25 H4 -3.8145 -1.0155 -1.6886 H 1 UNK 0.0621 26 H5 0.1103 -2.5367 -1.7071 H 1 UNK 0.0625 27 H6 -2.0791 -2.3322 -2.7583 H 1 UNK 0.0618 28 H7 0.9102 0.6393 -1.0535 H 1 UNK 0.0625 29 H8 3.4262 -1.5434 1.5105 H 1 UNK 0.0625 30 H9 2.7277 2.1756 -1.5293 H 1 UNK 0.0629 31 H10 5.2439 -0.0071 1.0343 H 1 UNK 0.0629 @BOND 1 1 20 1 2 2 11 2 3 3 17 ar 4 4 17 ar 5 5 8 1 6 6 8 ar 7 6 9 1 8 6 10 ar 9 7 8 ar 10 7 11 1 11 7 12 ar 12 9 17 1 13 10 14 ar 14 11 13 1 15 12 14 ar 16 13 15 ar 17 13 16 ar 18 15 18 ar 19 16 19 ar 20 18 20 ar 21 19 20 ar 22 5 21 1 23 5 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 18 30 1 32 19 31 1 @MOLECULE FDBD00819 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3465 2.7266 0.5514 Cl 1 UNK -0.0801 2 Cl1 -0.3576 -2.7322 0.5464 Cl 1 UNK -0.0801 3 N 3.1993 -0.0036 0.8219 N.pl3 1 UNK -0.2350 4 N1 0.8774 -0.0053 0.9521 N.pl3 1 UNK -0.2037 5 N2 2.0476 0.0020 -1.1336 N.2 1 UNK -0.1140 6 N3 -4.4587 0.0060 -0.8002 N.pl3 1 UNK -0.3579 7 C 4.2756 0.0028 -0.1212 C.3 1 UNK 0.0920 8 C1 3.5082 0.0029 -1.4495 C.3 1 UNK 0.1328 9 C2 1.9987 -0.0027 0.1771 C.cat 1 UNK 0.3695 10 C3 -0.4515 -0.0022 0.5143 C.ar 1 UNK 0.1284 11 C4 -1.1289 1.2072 0.2947 C.ar 1 UNK 0.0805 12 C5 -1.1321 -1.2088 0.2893 C.ar 1 UNK 0.0805 13 C6 -3.1190 0.0035 -0.3590 C.ar 1 UNK 0.0275 14 C7 -2.4546 1.2100 -0.1393 C.ar 1 UNK -0.0194 15 C8 -2.4580 -1.2060 -0.1446 C.ar 1 UNK -0.0194 16 H 3.3106 -0.0080 1.8001 H 1 UNK 0.2445 17 H1 1.0180 -0.0099 1.9265 H 1 UNK 0.2513 18 H2 -4.9255 0.8595 -0.9516 H 1 UNK 0.1423 19 H3 -4.9270 -0.8457 -0.9567 H 1 UNK 0.1423 20 H4 4.8885 -0.8687 -0.0226 H 1 UNK 0.0665 21 H5 4.9550 0.8215 -0.0066 H 1 UNK 0.0665 22 H6 3.7579 0.8769 -2.0140 H 1 UNK 0.0723 23 H7 3.7655 -0.8585 -2.0297 H 1 UNK 0.0723 24 H8 -2.9438 2.1048 -0.2978 H 1 UNK 0.0652 25 H9 -2.9497 -2.0987 -0.3069 H 1 UNK 0.0652 @BOND 1 1 11 1 2 2 12 1 3 3 7 1 4 3 9 1 5 4 9 1 6 4 10 1 7 5 8 1 8 5 9 2 9 6 13 1 10 7 8 1 11 10 11 ar 12 10 12 ar 13 11 14 ar 14 12 15 ar 15 13 14 ar 16 13 15 ar 17 3 16 1 18 4 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 8 23 1 25 14 24 1 26 15 25 1 @MOLECULE FDBD00820 70 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9082 -1.3762 3.0809 O.co2 1 UNK -0.5446 2 O1 3.0132 -1.0954 1.8575 O.co2 1 UNK -0.5446 3 N -0.0420 2.5464 -0.7550 N.4 1 UNK -0.1740 4 N1 -0.5013 3.8619 0.9765 N.4 1 UNK -0.3003 5 N2 -3.6494 -1.7469 0.5950 N.4 1 UNK -0.1769 6 N3 -4.9388 -0.4894 -0.7073 N.4 1 UNK -0.2962 7 C -1.1607 2.0079 -0.1728 C.3 1 UNK 0.2340 8 C1 0.3134 3.6515 -0.0329 C.3 1 UNK 0.2593 9 C2 -1.4275 2.8468 0.9056 C.3 1 UNK 0.1188 10 C3 0.6374 2.0338 -1.9234 C.3 1 UNK 0.1781 11 C4 1.4843 4.4797 -0.3877 C.3 1 UNK 0.0501 12 C5 -3.0336 0.6347 0.3436 C.3 1 UNK 0.0718 13 C6 -1.9386 0.8930 -0.4874 C.3 1 UNK 0.0270 14 C7 -2.5318 2.5724 1.7300 C.3 1 UNK -0.0197 15 C8 -3.3268 1.4583 1.4332 C.3 1 UNK -0.0414 16 C9 -3.8760 -0.5049 0.0674 C.3 1 UNK 0.2913 17 C10 1.7056 1.0430 -1.5468 C.3 1 UNK 0.0173 18 C11 1.1774 5.9896 -0.3400 C.3 1 UNK -0.0448 19 C12 -2.8856 3.4230 2.9059 C.3 1 UNK -0.0375 20 C13 -4.6293 -2.5861 0.1303 C.3 1 UNK 0.2327 21 C14 -5.4215 -1.7777 -0.6802 C.3 1 UNK 0.1161 22 C15 1.3860 -0.3046 -1.4505 C.3 1 UNK -0.0520 23 C16 2.9967 1.4901 -1.3007 C.3 1 UNK -0.0520 24 C17 0.0939 6.3948 -1.3269 C.3 1 UNK -0.0647 25 C18 -2.5720 -2.1207 1.4848 C.3 1 UNK 0.1431 26 C19 3.6768 -0.7844 -0.8515 C.3 1 UNK -0.0172 27 C20 2.3764 -1.2225 -1.1009 C.3 1 UNK -0.0536 28 C21 3.9870 0.5720 -0.9513 C.3 1 UNK -0.0536 29 C22 -4.8830 -3.9415 0.3429 C.3 1 UNK 0.0119 30 C23 -6.5372 -2.3381 -1.3249 C.3 1 UNK -0.0318 31 C24 4.7045 -1.7365 -0.4897 C.3 1 UNK -0.0090 32 C25 -5.9975 -4.4828 -0.3065 C.3 1 UNK -0.0554 33 C26 -6.8112 -3.6970 -1.1261 C.3 1 UNK -0.0594 34 C27 4.9502 -2.0681 0.8445 C.3 1 UNK 0.0050 35 C28 5.4609 -2.3302 -1.5024 C.3 1 UNK -0.0534 36 C29 5.9476 -2.9894 1.1643 C.3 1 UNK -0.0523 37 C30 6.4583 -3.2514 -1.1824 C.3 1 UNK -0.0611 38 C31 6.7017 -3.5809 0.1508 C.3 1 UNK -0.0611 39 C32 4.1842 -1.4743 1.9342 C.2 1 UNK 0.0722 40 H -0.4583 4.5883 1.6396 H 1 UNK 0.1713 41 H1 -5.3090 0.2782 -1.2002 H 1 UNK 0.1717 42 H2 1.0886 2.8491 -2.4494 H 1 UNK 0.1086 43 H3 -0.0817 1.5358 -2.5397 H 1 UNK 0.1086 44 H4 1.7972 4.2245 -1.3786 H 1 UNK 0.0389 45 H5 2.2517 4.2816 0.3312 H 1 UNK 0.0389 46 H6 -1.7168 0.2885 -1.2939 H 1 UNK 0.0693 47 H7 -4.1417 1.2425 2.0285 H 1 UNK 0.0629 48 H8 2.0719 6.5291 -0.5718 H 1 UNK 0.0268 49 H9 0.8236 6.2186 0.6435 H 1 UNK 0.0268 50 H10 -2.1824 4.2251 2.9903 H 1 UNK 0.0278 51 H11 -2.8587 2.8299 3.7961 H 1 UNK 0.0278 52 H12 -3.8690 3.8233 2.7736 H 1 UNK 0.0278 53 H13 0.4227 -0.6249 -1.6362 H 1 UNK 0.0623 54 H14 3.2221 2.4944 -1.3757 H 1 UNK 0.0623 55 H15 0.4192 6.1774 -2.3228 H 1 UNK 0.0230 56 H16 -0.0979 7.4435 -1.2353 H 1 UNK 0.0230 57 H17 -0.8020 5.8487 -1.1171 H 1 UNK 0.0230 58 H18 -1.9580 -1.2664 1.6800 H 1 UNK 0.0994 59 H19 -1.9817 -2.8873 1.0278 H 1 UNK 0.0994 60 H20 -2.9793 -2.4849 2.4048 H 1 UNK 0.0994 61 H21 2.1469 -2.2259 -1.0268 H 1 UNK 0.0624 62 H22 4.9492 0.8962 -0.7666 H 1 UNK 0.0624 63 H23 -4.2780 -4.5166 0.9496 H 1 UNK 0.0684 64 H24 -7.1411 -1.7613 -1.9312 H 1 UNK 0.0640 65 H25 -6.2228 -5.4816 -0.1776 H 1 UNK 0.0620 66 H26 -7.6267 -4.1244 -1.5922 H 1 UNK 0.0618 67 H27 5.2817 -2.0870 -2.4892 H 1 UNK 0.0624 68 H28 6.1276 -3.2334 2.1508 H 1 UNK 0.0624 69 H29 7.0161 -3.6892 -1.9322 H 1 UNK 0.0618 70 H30 7.4397 -4.2623 0.3875 H 1 UNK 0.0618 @BOND 1 1 39 ar 2 2 39 ar 3 3 7 1 4 3 8 1 5 3 10 1 6 4 8 1 7 4 9 1 8 5 16 1 9 5 20 1 10 5 25 1 11 6 16 1 12 6 21 1 13 7 9 1 14 7 13 1 15 8 11 1 16 9 14 1 17 10 17 1 18 11 18 1 19 12 13 1 20 12 15 1 21 12 16 1 22 14 15 1 23 14 19 1 24 17 22 1 25 17 23 1 26 18 24 1 27 20 21 1 28 20 29 1 29 21 30 1 30 22 27 1 31 23 28 1 32 26 27 1 33 26 28 1 34 26 31 1 35 29 32 1 36 30 33 1 37 31 34 1 38 31 35 1 39 32 33 1 40 34 36 1 41 34 39 1 42 35 37 1 43 36 38 1 44 37 38 1 45 4 40 1 46 6 41 1 47 10 42 1 48 10 43 1 49 11 44 1 50 11 45 1 51 13 46 1 52 15 47 1 53 18 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 19 52 1 58 22 53 1 59 23 54 1 60 24 55 1 61 24 56 1 62 24 57 1 63 25 58 1 64 25 59 1 65 25 60 1 66 27 61 1 67 28 62 1 68 29 63 1 69 30 64 1 70 32 65 1 71 33 66 1 72 35 67 1 73 36 68 1 74 37 69 1 75 38 70 1 @MOLECULE FDBD00821 42 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.6939 0.3386 -0.2228 Cl 1 UNK -0.0835 2 N -2.0074 -3.8596 0.6975 N.4 1 UNK 0.2274 3 N1 -2.1011 0.9965 -1.4412 N.ar 1 UNK -0.2547 4 C -0.8472 -1.4311 -0.3587 C.2 1 UNK -0.0498 5 C1 -0.3120 -0.2024 -0.3538 C.2 1 UNK 0.0076 6 C2 -2.3298 -1.6766 -0.4536 C.3 1 UNK 0.0097 7 C3 -0.0207 -2.6829 -0.2314 C.3 1 UNK 0.0097 8 C4 -2.7854 -2.6150 0.6672 C.3 1 UNK -0.0299 9 C5 -0.5783 -3.5773 0.8795 C.3 1 UNK -0.0299 10 C6 1.1643 -0.0380 -0.2573 C.ar 1 UNK -0.0126 11 C7 -1.2746 0.9171 -0.3673 C.ar 1 UNK 0.0747 12 C8 1.0818 1.9353 1.4565 C.3 1 UNK -0.0230 13 C9 1.7865 0.9288 0.5643 C.ar 1 UNK -0.0379 14 C10 -0.3695 1.6779 1.8594 C.3 1 UNK -0.0216 15 C11 -1.3058 1.8208 0.6939 C.ar 1 UNK -0.0211 16 C12 1.9803 -0.8540 -1.0734 C.ar 1 UNK -0.0523 17 C13 3.1965 1.0285 0.5448 C.ar 1 UNK -0.0396 18 C14 -2.2399 2.8581 0.6327 C.ar 1 UNK -0.0551 19 C15 3.3706 -0.7430 -1.0660 C.ar 1 UNK -0.0428 20 C16 3.9806 0.1988 -0.2533 C.ar 1 UNK 0.0413 21 C17 -3.0956 2.9635 -0.4577 C.ar 1 UNK -0.0433 22 C18 -2.9873 2.0159 -1.4592 C.ar 1 UNK 0.0283 23 H -2.1403 -4.3584 -0.1822 H 1 UNK 0.2014 24 H1 -2.3305 -4.4279 1.4805 H 1 UNK 0.2014 25 H2 -2.5540 -2.1223 -1.4002 H 1 UNK 0.0362 26 H3 -2.8442 -0.7433 -0.3571 H 1 UNK 0.0362 27 H4 0.9889 -2.4170 0.0029 H 1 UNK 0.0362 28 H5 -0.0535 -3.2173 -1.1578 H 1 UNK 0.0362 29 H6 -2.6699 -2.1133 1.6052 H 1 UNK 0.0817 30 H7 -3.8085 -2.8709 0.4864 H 1 UNK 0.0817 31 H8 -0.0412 -4.5028 0.8793 H 1 UNK 0.0817 32 H9 -0.4608 -3.0599 1.8087 H 1 UNK 0.0817 33 H10 1.1039 2.8759 0.9469 H 1 UNK 0.0317 34 H11 1.6188 1.8802 2.3804 H 1 UNK 0.0317 35 H12 -0.6487 2.3809 2.6162 H 1 UNK 0.0317 36 H13 -0.4408 0.6738 2.2220 H 1 UNK 0.0317 37 H14 1.5355 -1.5506 -1.6913 H 1 UNK 0.0624 38 H15 3.6577 1.7356 1.1383 H 1 UNK 0.0635 39 H16 -2.2947 3.5475 1.3987 H 1 UNK 0.0621 40 H17 3.9427 -1.3600 -1.6635 H 1 UNK 0.0632 41 H18 -3.7897 3.7248 -0.5180 H 1 UNK 0.0633 42 H19 -3.6220 2.0922 -2.2694 H 1 UNK 0.0830 @BOND 1 1 20 1 2 2 8 1 3 2 9 1 4 3 11 ar 5 3 22 ar 6 4 5 2 7 4 6 1 8 4 7 1 9 5 10 1 10 5 11 1 11 6 8 1 12 7 9 1 13 10 13 ar 14 10 16 ar 15 11 15 ar 16 12 13 1 17 12 14 1 18 13 17 ar 19 14 15 1 20 15 18 ar 21 16 19 ar 22 17 20 ar 23 18 21 ar 24 19 20 ar 25 21 22 ar 26 2 23 1 27 2 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 22 42 1 @MOLECULE FDBD00822 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5314 1.0921 1.5978 O.co2 1 UNK -0.5439 2 O1 -2.7621 1.9338 -0.1006 O.co2 1 UNK -0.5439 3 O2 2.7513 2.0227 -0.4364 O.3 1 UNK -0.5033 4 O3 4.1025 -0.1380 0.6718 O.3 1 UNK -0.5033 5 N -3.6209 -0.6341 -0.7280 N.4 1 UNK 0.2271 6 C -2.3067 -0.4643 -0.0901 C.3 1 UNK 0.0279 7 C1 -1.2065 -0.7450 -1.1422 C.3 1 UNK 0.0236 8 C2 0.2164 -0.5791 -0.6568 C.ar 1 UNK -0.0377 9 C3 -2.2570 -1.4665 1.0738 C.3 1 UNK -0.0130 10 C4 -2.2417 0.9682 0.4469 C.2 1 UNK 0.0926 11 C5 0.8304 0.6562 -0.7726 C.ar 1 UNK -0.0131 12 C6 0.8746 -1.6662 -0.1077 C.ar 1 UNK -0.0547 13 C7 2.1429 0.8091 -0.3255 C.ar 1 UNK 0.1585 14 C8 2.1870 -1.5132 0.3393 C.ar 1 UNK -0.0163 15 C9 2.8210 -0.2756 0.2305 C.ar 1 UNK 0.1582 16 H 2.2886 2.7462 -0.8111 H 1 UNK 0.2923 17 H1 4.5356 0.6900 0.6023 H 1 UNK 0.2923 18 H2 -3.6992 -1.5812 -1.0985 H 1 UNK 0.2003 19 H3 -3.7188 0.0379 -1.4891 H 1 UNK 0.2003 20 H4 -4.3562 -0.4768 -0.0388 H 1 UNK 0.2003 21 H5 -1.3555 -0.0738 -1.9620 H 1 UNK 0.0375 22 H6 -1.3085 -1.7770 -1.4056 H 1 UNK 0.0375 23 H7 -2.3030 -2.4635 0.6882 H 1 UNK 0.0291 24 H8 -3.0885 -1.2975 1.7257 H 1 UNK 0.0291 25 H9 -1.3449 -1.3362 1.6179 H 1 UNK 0.0291 26 H10 0.3230 1.4547 -1.1849 H 1 UNK 0.0658 27 H11 0.3998 -2.5792 -0.0300 H 1 UNK 0.0621 28 H12 2.6889 -2.3157 0.7505 H 1 UNK 0.0655 @BOND 1 1 10 ar 2 2 10 ar 3 3 13 1 4 4 15 1 5 5 6 1 6 6 7 1 7 6 9 1 8 6 10 1 9 7 8 1 10 8 11 ar 11 8 12 ar 12 11 13 ar 13 12 14 ar 14 13 15 ar 15 14 15 ar 16 3 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 11 26 1 27 12 27 1 28 14 28 1 @MOLECULE FDBD00823 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3177 -1.6594 1.2673 O.2 1 UNK -0.2751 2 N 1.2272 0.4667 0.9297 N.am 1 UNK -0.2953 3 N1 -2.5612 1.5447 -0.2458 N.4 1 UNK 0.2382 4 N2 3.4230 -1.7256 -0.0315 N.4 1 UNK 0.2677 5 N3 4.7906 -0.5921 -1.3643 N.4 1 UNK 0.2665 6 C -1.2844 1.3530 0.1908 C.3 1 UNK -0.0076 7 C1 -0.2776 2.4128 0.4095 C.3 1 UNK 0.0069 8 C2 -1.0837 0.0099 0.4145 C.3 1 UNK 0.0863 9 C3 1.1081 1.7773 0.2584 C.3 1 UNK 0.0200 10 C4 -2.3081 -0.6534 0.1071 C.3 1 UNK 0.0183 11 C5 -3.2136 0.3319 -0.3063 C.3 1 UNK -0.0171 12 C6 0.1928 -0.4933 0.9021 C.2 1 UNK 0.2247 13 C7 2.5530 0.0900 1.3950 C.3 1 UNK 0.0629 14 C8 -3.1433 2.8198 -0.6084 C.3 1 UNK -0.0425 15 C9 -2.7428 -1.9951 0.1356 C.3 1 UNK -0.0442 16 C10 -4.5272 0.0378 -0.6903 C.3 1 UNK -0.0094 17 C11 3.4229 -0.4041 0.2698 C.3 1 UNK 0.0420 18 C12 -4.0541 -2.3017 -0.2458 C.3 1 UNK -0.0524 19 C13 -4.9311 -1.2991 -0.6523 C.3 1 UNK -0.0480 20 C14 4.2437 0.3304 -0.5176 C.3 1 UNK 0.0249 21 C15 4.5798 1.7611 -0.5832 C.3 1 UNK -0.0162 22 C16 4.2683 -1.8117 -1.0345 C.3 1 UNK -0.0155 23 H -2.9660 2.4651 -0.4170 H 1 UNK 0.2036 24 H1 2.4925 -2.0358 -0.3113 H 1 UNK 0.2075 25 H2 3.6845 -2.3135 0.7600 H 1 UNK 0.2075 26 H3 5.8047 -0.6065 -1.2558 H 1 UNK 0.2074 27 H4 4.5780 -0.3603 -2.3346 H 1 UNK 0.2074 28 H5 -0.5574 2.1354 0.2559 H 1 UNK 0.0859 29 H6 -0.3860 2.8211 1.3926 H 1 UNK 0.0335 30 H7 -0.4063 3.2040 -0.2993 H 1 UNK 0.0335 31 H8 -0.4425 -0.8188 0.6315 H 1 UNK 0.0455 32 H9 1.3086 1.6441 -0.7842 H 1 UNK 0.0466 33 H10 1.8110 2.4363 0.7237 H 1 UNK 0.0466 34 H11 -1.8886 -1.6030 0.3664 H 1 UNK 0.0365 35 H12 -4.2062 0.5167 -0.6605 H 1 UNK 0.0854 36 H13 2.4560 -0.6870 2.1242 H 1 UNK 0.0522 37 H14 3.0160 0.9580 1.8159 H 1 UNK 0.0522 38 H15 -3.3304 2.8398 -1.6617 H 1 UNK 0.0778 39 H16 -2.4658 3.6071 -0.3515 H 1 UNK 0.0778 40 H17 -4.0639 2.9548 -0.0800 H 1 UNK 0.0778 41 H18 -2.6221 -2.3403 1.1412 H 1 UNK 0.0270 42 H19 -2.1449 -2.4696 -0.6143 H 1 UNK 0.0270 43 H20 -4.6503 0.3803 -1.6965 H 1 UNK 0.0320 44 H21 -5.1381 0.5257 0.0402 H 1 UNK 0.0320 45 H22 3.1727 0.5106 0.7654 H 1 UNK 0.0925 46 H23 -4.5107 -2.7851 0.5925 H 1 UNK 0.0265 47 H24 -3.9142 -2.8720 -1.1403 H 1 UNK 0.0265 48 H25 -5.2426 -1.5512 -1.6444 H 1 UNK 0.0267 49 H26 -5.6670 -1.3008 0.1245 H 1 UNK 0.0267 50 H27 4.1510 1.3404 -0.1768 H 1 UNK 0.0906 51 H28 5.2841 1.9262 -1.3716 H 1 UNK 0.0286 52 H29 5.0075 2.0701 0.3477 H 1 UNK 0.0286 53 H30 3.6922 2.3276 -0.7734 H 1 UNK 0.0286 54 H31 3.7568 -2.2109 -1.8853 H 1 UNK 0.1433 55 H32 5.0743 -2.4491 -0.7364 H 1 UNK 0.1433 @BOND 1 1 12 2 2 2 9 1 3 2 12 am 4 2 13 1 5 3 6 1 6 3 11 1 7 3 14 1 8 4 17 1 9 4 22 1 10 5 20 1 11 5 22 1 12 6 7 1 13 6 8 1 14 7 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 15 1 19 11 16 1 20 13 17 1 21 15 18 1 22 16 19 1 23 17 20 1 24 18 19 1 25 20 21 1 26 3 23 1 27 4 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 @MOLECULE FDBD00824 185 191 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9339 -0.5526 -0.4548 C.3 1 UNK 0.1269 2 C1 2.4023 -1.8423 -0.1791 C.2 1 UNK 0.3770 3 O 1.4996 -2.8537 0.1247 O.2 1 UNK -0.2394 4 C2 -0.2791 -1.2341 0.0033 C.3 1 UNK 0.0825 5 C3 0.1514 -2.5474 0.2127 C.3 1 UNK 0.3191 6 N 0.6161 -0.2904 -0.3508 N.4 1 UNK 0.2518 7 C4 2.8840 0.5551 -0.8607 C.2 1 UNK 0.0943 8 C5 3.7166 -2.1196 -0.2020 C.2 1 UNK 0.0432 9 C6 2.3424 1.8851 -1.2137 C.2 1 UNK 0.2486 10 C7 4.1964 0.2886 -0.8787 C.2 1 UNK 0.0262 11 C8 4.6799 -1.0547 -0.5250 C.2 1 UNK -0.1072 12 C9 4.1956 -3.5113 0.1012 C.3 1 UNK -0.0319 13 O1 1.1363 2.0358 -1.3229 O.2 1 UNK -0.2702 14 N1 5.0702 1.1957 -1.2051 N.pl3 1 UNK -0.3582 15 C10 -1.6291 -0.9020 0.1625 C.3 1 UNK 0.0871 16 C11 -0.7775 -3.5473 0.5131 C.3 1 UNK 0.0528 17 O2 5.8780 -1.2867 -0.5017 O.3 1 UNK -0.8274 18 C12 -2.1041 0.5281 0.0340 C.2 1 UNK 0.2225 19 C13 -2.5556 -1.9075 0.4523 C.3 1 UNK -0.0358 20 C14 -2.1328 -3.2283 0.6233 C.3 1 UNK -0.0407 21 C15 -0.3203 -4.9873 0.7220 C.3 1 UNK -0.0535 22 O3 -1.2913 1.4062 -0.2079 O.2 1 UNK -0.2753 23 N2 -3.4130 0.8044 0.1987 N.am 1 UNK -0.3006 24 C16 -3.8399 2.1910 0.1222 C.3 1 UNK 0.1363 25 C17 -3.2989 3.0009 1.2648 C.2 1 UNK 0.2376 26 C18 -5.3704 2.3558 0.0592 C.3 1 UNK 0.1270 27 O4 -5.8360 2.0145 -1.2545 O.3 1 UNK -0.4580 28 C19 -7.0966 2.4006 -1.4971 C.2 1 UNK 0.3284 29 N3 -3.5576 7.2099 0.8213 N.am 1 UNK -0.2884 30 C20 -2.6054 6.8263 -0.1999 C.3 1 UNK 0.0156 31 C21 -4.4365 8.3306 0.5496 C.3 1 UNK 0.1025 32 C22 -2.6748 8.0198 -1.1722 C.3 1 UNK -0.0350 33 C23 -3.6294 9.0596 -0.5449 C.3 1 UNK -0.0243 34 C24 -5.7136 7.7639 -0.0297 C.2 1 UNK 0.2363 35 N4 -6.8083 7.5548 0.7390 N.am 1 UNK -0.2942 36 C25 -7.9685 6.9286 0.1303 C.3 1 UNK 0.0909 37 C26 -6.8086 7.9384 2.1392 C.3 1 UNK 0.0037 38 C27 -7.9291 5.4438 0.3726 C.2 1 UNK 0.2334 39 O5 -7.9950 5.0435 1.5239 O.2 1 UNK -0.2739 40 N5 -7.8294 4.6101 -0.6868 N.am 1 UNK -0.2895 41 C28 -7.7542 5.1711 -2.0252 C.3 1 UNK 0.0041 42 C29 -7.8547 3.1756 -0.4440 C.3 1 UNK 0.1250 43 C30 -9.3099 2.6938 -0.2601 C.3 1 UNK -0.0177 44 C31 -10.1600 2.9892 -1.5112 C.3 1 UNK -0.0605 45 C32 -9.3433 1.1875 0.0609 C.3 1 UNK -0.0605 46 O6 -5.7183 7.4835 -1.2184 O.2 1 UNK -0.2736 47 O7 -7.6191 2.1201 -2.5632 O.2 1 UNK -0.2487 48 C33 -6.0409 1.4771 1.1356 C.3 1 UNK -0.0254 49 O8 -4.4089 6.8166 2.8828 O.2 1 UNK -0.2735 50 O9 -2.8707 2.4627 2.2733 O.2 1 UNK -0.2736 51 N6 -3.3325 4.3301 1.0717 N.am 1 UNK -0.3021 52 C34 -3.6715 6.4965 1.9655 C.2 1 UNK 0.2368 53 C35 -2.8871 5.2236 2.1234 C.3 1 UNK 0.1019 54 C36 -0.9086 6.7794 2.6206 C.3 1 UNK -0.0605 55 C37 -1.3485 5.3591 2.2137 C.3 1 UNK -0.0197 56 C38 -0.6473 4.9331 0.9096 C.3 1 UNK -0.0605 57 N7 3.1987 2.9074 -1.3972 N.am 1 UNK -0.2970 58 C39 2.6885 4.2419 -1.6588 C.3 1 UNK 0.1366 59 C40 3.8101 5.0691 -2.2226 C.2 1 UNK 0.2376 60 C41 2.1421 4.8572 -0.3497 C.3 1 UNK 0.1270 61 O10 3.0852 4.6558 0.7116 O.3 1 UNK -0.4580 62 C42 2.8061 3.5532 1.4177 C.2 1 UNK 0.3284 63 N8 5.0993 8.0980 -1.2322 N.am 1 UNK -0.2884 64 C43 3.7260 8.5326 -1.1003 C.3 1 UNK 0.0156 65 C44 6.0107 8.3743 -0.1375 C.3 1 UNK 0.1025 66 C45 3.7941 9.4447 0.1394 C.3 1 UNK -0.0350 67 C46 5.2859 9.5680 0.5184 C.3 1 UNK -0.0243 68 C47 6.0277 7.2028 0.8205 C.2 1 UNK 0.2363 69 N9 6.9876 6.2499 0.7467 N.am 1 UNK -0.2942 70 C48 6.9829 5.1764 1.7253 C.3 1 UNK 0.0909 71 C49 8.0205 6.3263 -0.2698 C.3 1 UNK 0.0037 72 C50 5.8370 4.2262 1.5075 C.2 1 UNK 0.2334 73 O11 5.7552 3.6467 0.4365 O.2 1 UNK -0.2739 74 N10 4.9538 4.0526 2.5189 N.am 1 UNK -0.2895 75 C51 5.1198 4.8184 3.7413 C.3 1 UNK 0.0041 76 C52 3.8690 3.0920 2.3764 C.3 1 UNK 0.1250 77 C53 4.3774 1.6823 2.0002 C.3 1 UNK -0.0177 78 C54 5.6186 1.3168 2.8366 C.3 1 UNK -0.0605 79 C55 3.2787 0.6329 2.2561 C.3 1 UNK -0.0605 80 O12 5.1480 7.1469 1.6661 O.2 1 UNK -0.2736 81 O13 1.7569 2.9353 1.3182 O.2 1 UNK -0.2487 82 C56 1.8173 6.3534 -0.5139 C.3 1 UNK -0.0254 83 O14 6.6693 7.0973 -2.5169 O.2 1 UNK -0.2735 84 O15 4.9635 4.6892 -2.0954 O.2 1 UNK -0.2736 85 N11 3.4679 6.2077 -2.8584 N.am 1 UNK -0.3021 86 C57 5.5108 7.4331 -2.3363 C.2 1 UNK 0.2368 87 C58 4.5177 7.0524 -3.4037 C.3 1 UNK 0.1019 88 C59 5.0211 9.3410 -4.4218 C.3 1 UNK -0.0605 89 C60 3.9823 8.2122 -4.2742 C.3 1 UNK -0.0197 90 C61 2.6481 8.7774 -3.7503 C.3 1 UNK -0.0605 91 H 2.9006 -0.8152 -0.8308 H 1 UNK 0.1048 92 H1 -1.2974 -0.9307 -0.1230 H 1 UNK 0.0954 93 H2 -0.0062 -3.4703 -0.3053 H 1 UNK 0.1492 94 H3 0.5283 0.4574 0.3373 H 1 UNK 0.2033 95 H4 0.3592 -0.1083 -1.3210 H 1 UNK 0.2033 96 H5 3.3554 -4.1400 0.3105 H 1 UNK 0.0280 97 H6 4.8442 -3.4879 0.9519 H 1 UNK 0.0280 98 H7 4.7282 -3.8970 -0.7429 H 1 UNK 0.0280 99 H8 4.7719 2.1025 -1.4459 H 1 UNK 0.1423 100 H9 6.0297 0.9753 -1.2113 H 1 UNK 0.1423 101 H10 -0.9281 -0.2621 -0.3314 H 1 UNK 0.0453 102 H11 0.2794 -3.5076 0.3511 H 1 UNK 0.0392 103 H12 -3.2642 -1.9129 -0.3494 H 1 UNK 0.0275 104 H13 -2.9094 -1.6382 1.4255 H 1 UNK 0.0275 105 H14 -2.4418 -3.5272 1.6031 H 1 UNK 0.0271 106 H15 -2.5738 -3.7374 -0.2081 H 1 UNK 0.0271 107 H16 -1.1651 -5.5984 0.9624 H 1 UNK 0.0235 108 H17 0.3865 -5.0242 1.5244 H 1 UNK 0.0235 109 H18 0.1384 -5.3495 -0.1743 H 1 UNK 0.0235 110 H19 -4.0634 0.0847 0.3666 H 1 UNK 0.1496 111 H20 -3.4359 2.5578 -0.7982 H 1 UNK 0.0632 112 H21 -5.6315 3.3746 0.2563 H 1 UNK 0.0755 113 H22 -2.8975 5.9162 -0.6809 H 1 UNK 0.0465 114 H23 -1.6226 6.6360 0.1781 H 1 UNK 0.0465 115 H24 -4.6983 8.9510 1.3812 H 1 UNK 0.0597 116 H25 -3.0526 7.6994 -2.1206 H 1 UNK 0.0281 117 H26 -1.7036 8.4401 -1.3302 H 1 UNK 0.0281 118 H27 -3.0670 9.8614 -0.1139 H 1 UNK 0.0288 119 H28 -4.2803 9.4753 -1.2855 H 1 UNK 0.0288 120 H29 -7.9630 7.1174 -0.9229 H 1 UNK 0.0560 121 H30 -8.8586 7.3348 0.5635 H 1 UNK 0.0560 122 H31 -5.8662 8.3798 2.3883 H 1 UNK 0.0429 123 H32 -6.9682 7.0719 2.7464 H 1 UNK 0.0429 124 H33 -7.5916 8.6462 2.3149 H 1 UNK 0.0429 125 H34 -7.7481 6.2393 -1.9643 H 1 UNK 0.0429 126 H35 -8.6020 4.8511 -2.5942 H 1 UNK 0.0429 127 H36 -6.8572 4.8359 -2.5026 H 1 UNK 0.0429 128 H37 -7.3347 2.9780 0.4700 H 1 UNK 0.0619 129 H38 -9.7304 3.2336 0.5626 H 1 UNK 0.0319 130 H39 -9.7578 2.4590 -2.3490 H 1 UNK 0.0233 131 H40 -10.1444 4.0399 -1.7131 H 1 UNK 0.0233 132 H41 -11.1681 2.6739 -1.3401 H 1 UNK 0.0233 133 H42 -8.9244 0.6392 -0.7569 H 1 UNK 0.0233 134 H43 -10.3558 0.8783 0.2163 H 1 UNK 0.0233 135 H44 -8.7729 0.9988 0.9463 H 1 UNK 0.0233 136 H45 -5.7954 0.4503 0.9615 H 1 UNK 0.0266 137 H46 -7.1024 1.6030 1.0884 H 1 UNK 0.0266 138 H47 -5.6899 1.7686 2.1034 H 1 UNK 0.0266 139 H48 -3.6587 4.6966 0.2182 H 1 UNK 0.1495 140 H49 -3.0953 4.8238 3.0938 H 1 UNK 0.0597 141 H50 -1.4036 7.0602 3.5267 H 1 UNK 0.0233 142 H51 -1.1673 7.4690 1.8444 H 1 UNK 0.0233 143 H52 0.1504 6.7948 2.7731 H 1 UNK 0.0233 144 H53 -1.0419 4.6864 2.9873 H 1 UNK 0.0318 145 H54 -0.9372 5.5913 0.1173 H 1 UNK 0.0233 146 H55 -0.9310 3.9313 0.6629 H 1 UNK 0.0233 147 H56 0.4133 4.9809 1.0429 H 1 UNK 0.0233 148 H57 4.1697 2.7507 -1.3541 H 1 UNK 0.1499 149 H58 1.8840 4.2101 -2.3636 H 1 UNK 0.0632 150 H59 1.2260 4.3611 -0.1056 H 1 UNK 0.0755 151 H60 3.0701 7.7032 -0.9367 H 1 UNK 0.0465 152 H61 3.3427 9.0195 -1.9726 H 1 UNK 0.0465 153 H62 7.0268 8.5527 -0.4214 H 1 UNK 0.0597 154 H63 3.2431 9.0105 0.9473 H 1 UNK 0.0281 155 H64 3.3685 10.4048 -0.0654 H 1 UNK 0.0281 156 H65 5.6851 10.4896 0.1494 H 1 UNK 0.0288 157 H66 5.4149 9.5598 1.5806 H 1 UNK 0.0288 158 H67 6.8998 5.6005 2.7041 H 1 UNK 0.0560 159 H68 7.8950 4.6268 1.6202 H 1 UNK 0.0560 160 H69 7.8489 7.1819 -0.8890 H 1 UNK 0.0429 161 H70 7.9963 5.4409 -0.8701 H 1 UNK 0.0429 162 H71 8.9778 6.4124 0.2003 H 1 UNK 0.0429 163 H72 5.9684 5.4631 3.6458 H 1 UNK 0.0429 164 H73 5.2704 4.1501 4.5632 H 1 UNK 0.0429 165 H74 4.2430 5.4063 3.9157 H 1 UNK 0.0429 166 H75 3.4155 3.0253 3.3432 H 1 UNK 0.0619 167 H76 4.6353 1.6888 0.9618 H 1 UNK 0.0319 168 H77 5.3599 1.3105 3.8748 H 1 UNK 0.0233 169 H78 6.3893 2.0390 2.6655 H 1 UNK 0.0233 170 H79 5.9686 0.3470 2.5504 H 1 UNK 0.0233 171 H80 3.0238 0.6296 3.2953 H 1 UNK 0.0233 172 H81 3.6371 -0.3349 1.9737 H 1 UNK 0.0233 173 H82 2.4122 0.8753 1.6770 H 1 UNK 0.0233 174 H83 2.7113 6.8876 -0.7596 H 1 UNK 0.0266 175 H84 1.4149 6.7336 0.4017 H 1 UNK 0.0266 176 H85 1.1001 6.4787 -1.2980 H 1 UNK 0.0266 177 H86 2.5217 6.4631 -2.9519 H 1 UNK 0.1495 178 H87 5.0758 6.4775 -4.1129 H 1 UNK 0.0597 179 H88 5.9411 8.9337 -4.7860 H 1 UNK 0.0233 180 H89 5.1865 9.8002 -3.4696 H 1 UNK 0.0233 181 H90 4.6569 10.0728 -5.1123 H 1 UNK 0.0233 182 H91 3.7972 7.7941 -5.2416 H 1 UNK 0.0318 183 H92 2.7979 9.2048 -2.7809 H 1 UNK 0.0233 184 H93 1.9278 7.9888 -3.6849 H 1 UNK 0.0233 185 H94 2.2920 9.5310 -4.4212 H 1 UNK 0.0233 @BOND 1 1 2 1 2 2 3 2 3 6 4 1 4 3 5 1 5 4 5 1 6 1 6 1 7 7 1 1 8 2 8 0 9 9 7 1 10 7 10 2 11 11 8 2 12 10 11 1 13 8 12 1 14 9 13 2 15 10 14 1 16 4 15 1 17 5 16 1 18 11 17 0 19 15 18 1 20 15 19 1 21 16 20 1 22 19 20 1 23 16 21 1 24 18 22 2 25 18 23 am 26 23 24 1 27 24 25 1 28 25 51 am 29 24 26 1 30 26 48 1 31 26 27 1 32 27 28 1 33 52 29 am 34 29 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 33 32 1 39 31 34 1 40 34 35 am 41 36 35 1 42 35 37 1 43 38 36 1 44 38 39 2 45 40 38 am 46 40 41 1 47 28 42 1 48 42 40 1 49 42 43 1 50 43 44 1 51 43 45 1 52 34 46 2 53 28 47 2 54 52 49 2 55 25 50 2 56 53 52 1 57 51 53 1 58 53 55 1 59 55 54 1 60 55 56 1 61 57 9 am 62 58 57 1 63 58 59 1 64 59 85 am 65 60 58 1 66 60 82 1 67 61 60 1 68 62 61 1 69 63 86 am 70 63 64 1 71 65 63 1 72 66 64 1 73 65 67 1 74 67 66 1 75 68 65 1 76 69 68 am 77 70 69 1 78 69 71 1 79 72 70 1 80 72 73 2 81 74 72 am 82 74 75 1 83 76 62 1 84 76 74 1 85 76 77 1 86 77 78 1 87 77 79 1 88 68 80 2 89 62 81 2 90 86 83 2 91 59 84 2 92 86 87 1 93 87 85 1 94 87 89 1 95 89 88 1 96 89 90 1 97 1 91 1 98 4 92 1 99 5 93 1 100 6 94 1 101 6 95 1 102 12 96 1 103 12 97 1 104 12 98 1 105 14 99 1 106 14 100 1 107 15 101 1 108 16 102 1 109 19 103 1 110 19 104 1 111 20 105 1 112 20 106 1 113 21 107 1 114 21 108 1 115 21 109 1 116 23 110 1 117 24 111 1 118 26 112 1 119 30 113 1 120 30 114 1 121 31 115 1 122 32 116 1 123 32 117 1 124 33 118 1 125 33 119 1 126 36 120 1 127 36 121 1 128 37 122 1 129 37 123 1 130 37 124 1 131 41 125 1 132 41 126 1 133 41 127 1 134 42 128 1 135 43 129 1 136 44 130 1 137 44 131 1 138 44 132 1 139 45 133 1 140 45 134 1 141 45 135 1 142 48 136 1 143 48 137 1 144 48 138 1 145 51 139 1 146 53 140 1 147 54 141 1 148 54 142 1 149 54 143 1 150 55 144 1 151 56 145 1 152 56 146 1 153 56 147 1 154 57 148 1 155 58 149 1 156 60 150 1 157 64 151 1 158 64 152 1 159 65 153 1 160 66 154 1 161 66 155 1 162 67 156 1 163 67 157 1 164 70 158 1 165 70 159 1 166 71 160 1 167 71 161 1 168 71 162 1 169 75 163 1 170 75 164 1 171 75 165 1 172 76 166 1 173 77 167 1 174 78 168 1 175 78 169 1 176 78 170 1 177 79 171 1 178 79 172 1 179 79 173 1 180 82 174 1 181 82 175 1 182 82 176 1 183 85 177 1 184 87 178 1 185 88 179 1 186 88 180 1 187 88 181 1 188 89 182 1 189 90 183 1 190 90 184 1 191 90 185 1 @MOLECULE FDBD00825 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 Se 1.1070 0.0000 -0.0002 Se 1 UNK 0.0000 2 S 3.0175 0.0000 0.0004 S.2 1 UNK 0.0000 3 H 0.6033 0.5109 1.3285 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 3 1 @MOLECULE FDBD00826 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.4723 3.8481 -0.0027 Cl 1 UNK -0.0835 2 O 1.9505 -3.0156 0.1569 O.2 1 UNK -0.2116 3 N -3.2131 -3.2799 -0.3402 N.4 1 UNK 0.2332 4 N1 0.6100 -1.1220 0.1014 N.ar 1 UNK -0.0172 5 N2 0.4938 0.2373 0.0351 N.ar 1 UNK -0.0051 6 C -0.6490 -1.8352 0.1770 C.3 1 UNK 0.1881 7 C1 -1.3813 -1.4127 1.4547 C.3 1 UNK 0.0165 8 C2 -1.4809 -1.5403 -1.0744 C.3 1 UNK 0.0516 9 C3 -2.6178 -2.2355 1.8053 C.3 1 UNK -0.0064 10 C4 -2.4985 -2.6262 -1.4407 C.3 1 UNK -0.0259 11 C5 -3.6730 -2.3642 0.7044 C.3 1 UNK -0.0319 12 C6 1.8313 -1.7936 0.0979 C.ar 1 UNK 0.4404 13 C7 -4.3169 -4.0822 -0.8706 C.3 1 UNK -0.0431 14 C8 3.0468 -0.9640 0.0193 C.ar 1 UNK 0.1005 15 C9 1.5586 0.9708 -0.0345 C.ar 1 UNK 0.1193 16 C10 2.9240 0.4191 -0.0470 C.ar 1 UNK 0.0192 17 C11 1.3682 2.4678 -0.1055 C.3 1 UNK 0.0211 18 C12 4.3140 -1.5578 0.0117 C.ar 1 UNK -0.0441 19 C13 4.0667 1.2209 -0.1210 C.ar 1 UNK -0.0518 20 C14 -0.0871 2.8127 -0.0799 C.ar 1 UNK -0.0413 21 C15 5.4543 -0.7580 -0.0622 C.ar 1 UNK -0.0608 22 C16 5.3305 0.6285 -0.1284 C.ar 1 UNK -0.0611 23 C17 -0.7256 3.0342 1.1378 C.ar 1 UNK -0.0568 24 C18 -0.7976 2.9098 -1.2738 C.ar 1 UNK -0.0568 25 C19 -2.0829 3.3548 1.1618 C.ar 1 UNK -0.0431 26 C20 -2.1549 3.2304 -1.2500 C.ar 1 UNK -0.0431 27 C21 -2.7977 3.4530 -0.0322 C.ar 1 UNK 0.0410 28 H -2.5384 -3.8883 0.1235 H 1 UNK 0.2030 29 H1 -0.4815 -2.8913 0.2159 H 1 UNK 0.1088 30 H2 -1.6855 -0.3934 1.3387 H 1 UNK 0.0332 31 H3 -0.6886 -1.5674 2.2554 H 1 UNK 0.0332 32 H4 -0.8101 -1.4209 -1.8994 H 1 UNK 0.0383 33 H5 -2.0466 -0.6580 -0.8589 H 1 UNK 0.0383 34 H6 -3.0841 -1.7801 2.6539 H 1 UNK 0.0319 35 H7 -2.2623 -3.2292 1.9814 H 1 UNK 0.0319 36 H8 -3.2317 -2.1772 -2.0776 H 1 UNK 0.0816 37 H9 -1.9182 -3.4044 -1.8906 H 1 UNK 0.0816 38 H10 -4.5804 -2.7406 1.1284 H 1 UNK 0.0814 39 H11 -3.8410 -1.4004 0.2710 H 1 UNK 0.0814 40 H12 -5.0226 -3.4411 -1.3562 H 1 UNK 0.0777 41 H13 -4.7990 -4.6003 -0.0681 H 1 UNK 0.0777 42 H14 -3.9358 -4.7916 -1.5752 H 1 UNK 0.0777 43 H15 1.8012 2.8352 -1.0124 H 1 UNK 0.0379 44 H16 1.8454 2.9178 0.7399 H 1 UNK 0.0379 45 H17 4.4045 -2.5847 0.0606 H 1 UNK 0.0627 46 H18 3.9761 2.2478 -0.1700 H 1 UNK 0.0624 47 H19 6.3901 -1.1932 -0.0679 H 1 UNK 0.0618 48 H20 6.1753 1.2187 -0.1830 H 1 UNK 0.0618 49 H21 -0.1957 2.9613 2.0204 H 1 UNK 0.0621 50 H22 -0.3209 2.7449 -2.1741 H 1 UNK 0.0621 51 H23 -2.5584 3.5194 2.0628 H 1 UNK 0.0632 52 H24 -2.6835 3.3029 -2.1333 H 1 UNK 0.0632 @BOND 1 1 27 1 2 2 12 2 3 3 10 1 4 3 11 1 5 3 13 1 6 4 5 ar 7 4 6 1 8 4 12 ar 9 5 15 ar 10 6 7 1 11 6 8 1 12 7 9 1 13 8 10 1 14 9 11 1 15 12 14 ar 16 14 16 ar 17 14 18 ar 18 15 16 ar 19 15 17 1 20 16 19 ar 21 17 20 1 22 18 21 ar 23 19 22 ar 24 20 23 ar 25 20 24 ar 26 21 22 ar 27 23 25 ar 28 24 26 ar 29 25 27 ar 30 26 27 ar 31 3 28 1 32 6 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 13 40 1 44 13 41 1 45 13 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 21 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 26 52 1 @MOLECULE FDBD00827 51 54 0 0 0 SMALL GASTEIGER @ATOM 1 F -7.0846 -1.4757 1.9034 F 1 UNK -0.2055 2 F1 7.9957 0.9111 0.9707 F 1 UNK -0.2055 3 O -2.0406 -2.3232 -2.4107 O.2 1 UNK -0.2749 4 O1 2.8880 -2.6239 0.9142 O.3 1 UNK -0.3872 5 O2 -1.4680 5.6215 -0.2991 O.3 1 UNK -0.5068 6 N -2.2134 -0.8071 -0.6152 N.am 1 UNK -0.2630 7 C -0.2925 -0.7954 -1.3532 C.3 1 UNK 0.0592 8 C1 -1.0254 -0.0622 -0.2200 C.3 1 UNK 0.0671 9 C2 0.8234 -1.7590 -0.9663 C.3 1 UNK -0.0372 10 C3 -1.6340 -1.4853 -1.6384 C.2 1 UNK 0.2255 11 C4 -1.1445 1.4692 -0.2414 C.ar 1 UNK -0.0257 12 C5 2.1102 -0.9851 -0.6765 C.3 1 UNK -0.0219 13 C6 -3.4286 -0.9732 0.0124 C.ar 1 UNK 0.0371 14 C7 3.2764 -1.8877 -0.2472 C.3 1 UNK 0.0802 15 C8 -0.8211 2.2244 0.8948 C.ar 1 UNK -0.0533 16 C9 -1.5786 2.1334 -1.3975 C.ar 1 UNK -0.0533 17 C10 -4.3081 -1.9903 -0.3906 C.ar 1 UNK -0.0375 18 C11 -3.8097 -0.1295 1.0673 C.ar 1 UNK -0.0375 19 C12 4.5452 -1.1354 0.0802 C.ar 1 UNK -0.0190 20 C13 -0.9294 3.6149 0.8754 C.ar 1 UNK -0.0199 21 C14 -1.6869 3.5240 -1.4168 C.ar 1 UNK -0.0199 22 C15 -1.3623 4.2647 -0.2803 C.ar 1 UNK 0.1169 23 C16 -5.5379 -2.1594 0.2456 C.ar 1 UNK -0.0247 24 C17 -5.0395 -0.2985 1.7036 C.ar 1 UNK -0.0247 25 C18 5.4664 -0.8907 -0.9247 C.ar 1 UNK -0.0534 26 C19 4.7619 -0.7053 1.3788 C.ar 1 UNK -0.0534 27 C20 -5.9036 -1.3133 1.2926 C.ar 1 UNK 0.1235 28 C21 6.6375 -0.1961 -0.6224 C.ar 1 UNK -0.0261 29 C22 5.9332 -0.0107 1.6811 C.ar 1 UNK -0.0261 30 C23 6.8709 0.2438 0.6805 C.ar 1 UNK 0.1234 31 H 2.0734 -3.1163 0.7274 H 1 UNK 0.2102 32 H1 -1.2499 6.1190 0.4644 H 1 UNK 0.2921 33 H2 0.2677 -0.2486 -2.0826 H 1 UNK 0.0416 34 H3 -0.6225 -0.0701 0.7712 H 1 UNK 0.0561 35 H4 0.9954 -2.4426 -1.7713 H 1 UNK 0.0274 36 H5 0.5328 -2.2962 -0.0877 H 1 UNK 0.0274 37 H6 1.9160 -0.2843 0.1084 H 1 UNK 0.0294 38 H7 2.4011 -0.5009 -1.5853 H 1 UNK 0.0294 39 H8 3.4894 -2.5224 -1.0819 H 1 UNK 0.0643 40 H9 -0.5004 1.7478 1.7521 H 1 UNK 0.0622 41 H10 -1.8198 1.5893 -2.2406 H 1 UNK 0.0622 42 H11 -4.0424 -2.6188 -1.1648 H 1 UNK 0.0637 43 H12 -3.1741 0.6230 1.3751 H 1 UNK 0.0637 44 H13 -0.6892 4.1629 1.7162 H 1 UNK 0.0654 45 H14 -2.0072 4.0048 -2.2720 H 1 UNK 0.0654 46 H15 -6.1772 -2.9104 -0.0583 H 1 UNK 0.0647 47 H16 -5.3100 0.3273 2.4784 H 1 UNK 0.0647 48 H17 5.2882 -1.2188 -1.8868 H 1 UNK 0.0622 49 H18 4.0643 -0.8967 2.1148 H 1 UNK 0.0622 50 H19 7.3313 -0.0076 -1.3627 H 1 UNK 0.0646 51 H20 6.1059 0.3148 2.6451 H 1 UNK 0.0646 @BOND 1 1 27 1 2 2 30 1 3 3 10 2 4 4 14 1 5 5 22 1 6 6 8 1 7 6 10 am 8 6 13 1 9 7 8 1 10 7 9 1 11 7 10 1 12 8 11 1 13 9 12 1 14 11 15 ar 15 11 16 ar 16 12 14 1 17 13 17 ar 18 13 18 ar 19 14 19 1 20 15 20 ar 21 16 21 ar 22 17 23 ar 23 18 24 ar 24 19 25 ar 25 19 26 ar 26 20 22 ar 27 21 22 ar 28 23 27 ar 29 24 27 ar 30 25 28 ar 31 26 29 ar 32 28 30 ar 33 29 30 ar 34 4 31 1 35 5 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 29 51 1 @MOLECULE FDBD00828 34 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3006 -2.5693 -1.0135 O.co2 1 UNK -0.5444 2 O1 2.7892 2.2945 2.5269 O.co2 1 UNK -0.5444 3 O2 -4.2591 -2.6115 0.9969 O.co2 1 UNK -0.5444 4 O3 -2.8314 2.2980 -2.5113 O.co2 1 UNK -0.5444 5 O4 3.6728 -0.5503 -1.8455 O.co2 1 UNK -0.5444 6 O5 2.3546 2.4467 0.3020 O.co2 1 UNK -0.5444 7 O6 -3.6584 -0.5906 1.8441 O.co2 1 UNK -0.5444 8 O7 -2.3925 2.4427 -0.2867 O.co2 1 UNK -0.5444 9 N 1.8588 -0.2550 0.1985 N.4 1 UNK 0.2472 10 N1 -1.8527 -0.2518 -0.2013 N.4 1 UNK 0.2472 11 C 0.4559 -0.2596 0.6117 C.3 1 UNK 0.0100 12 C1 -0.4534 -0.2292 -0.6132 C.3 1 UNK 0.0100 13 C2 2.2848 -1.6020 -0.1790 C.3 1 UNK 0.0092 14 C3 2.7056 0.2674 1.2702 C.3 1 UNK 0.0092 15 C4 -2.2591 -1.6090 0.1663 C.3 1 UNK 0.0092 16 C5 -2.7117 0.2645 -1.2682 C.3 1 UNK 0.0092 17 C6 3.4776 -1.4924 -1.0881 C.2 1 UNK 0.0863 18 C7 2.5818 1.7658 1.2941 C.2 1 UNK 0.0863 19 C8 -3.4514 -1.5237 1.0786 C.2 1 UNK 0.0863 20 C9 -2.6120 1.7648 -1.2825 C.2 1 UNK 0.0863 21 H 1.9542 0.3537 -0.6144 H 1 UNK 0.2043 22 H1 -1.9546 0.3496 0.6163 H 1 UNK 0.2043 23 H2 0.2627 0.6014 1.2169 H 1 UNK 0.0868 24 H3 0.2592 -1.1504 1.1710 H 1 UNK 0.0868 25 H4 -0.2637 0.6631 -1.1724 H 1 UNK 0.0868 26 H5 -0.2533 -1.0885 -1.2186 H 1 UNK 0.0868 27 H6 1.4881 -2.1021 -0.6889 H 1 UNK 0.0879 28 H7 2.5428 -2.1617 0.6957 H 1 UNK 0.0879 29 H8 3.7241 -0.0071 1.0908 H 1 UNK 0.0879 30 H9 2.3969 -0.1394 2.2105 H 1 UNK 0.0879 31 H10 -1.4543 -2.1019 0.6705 H 1 UNK 0.0879 32 H11 -2.5109 -2.1652 -0.7124 H 1 UNK 0.0879 33 H12 -3.7252 -0.0275 -1.0878 H 1 UNK 0.0879 34 H13 -2.3992 -0.1311 -2.2120 H 1 UNK 0.0879 @BOND 1 1 17 ar 2 2 18 ar 3 3 19 ar 4 4 20 ar 5 5 17 ar 6 6 18 ar 7 7 19 ar 8 8 20 ar 9 9 11 1 10 9 13 1 11 9 14 1 12 10 12 1 13 10 15 1 14 10 16 1 15 11 12 1 16 13 17 1 17 14 18 1 18 15 19 1 19 16 20 1 20 9 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 12 25 1 25 12 26 1 26 13 27 1 27 13 28 1 28 14 29 1 29 14 30 1 30 15 31 1 31 15 32 1 32 16 33 1 33 16 34 1 @MOLECULE FDBD00829 76 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0685 -1.8310 -2.2478 O.3 1 UNK -0.3935 2 O1 5.1909 -0.0906 2.2597 O.3 1 UNK -0.3935 3 O2 -5.0698 1.8294 -2.2481 O.3 1 UNK -0.3935 4 O3 -5.1895 0.0940 2.2616 O.3 1 UNK -0.3935 5 N -0.5136 -2.9420 0.0026 N.pl3 1 UNK -0.3134 6 N1 0.5136 2.9416 0.0019 N.pl3 1 UNK -0.3134 7 N2 1.5964 -1.9105 0.0047 N.ar 1 UNK -0.1972 8 N3 -1.5964 1.9101 0.0029 N.ar 1 UNK -0.1972 9 N4 1.7580 0.4838 0.0039 N.ar 1 UNK -0.2092 10 N5 -1.7580 -0.4842 0.0037 N.ar 1 UNK -0.2092 11 N6 3.6868 -0.8508 0.0027 N.pl3 1 UNK -0.2952 12 N7 -3.6869 0.8512 0.0025 N.pl3 1 UNK -0.2952 13 C 0.0570 -4.1272 0.6586 C.3 1 UNK 0.0136 14 C1 -1.4416 -3.1940 -1.1057 C.3 1 UNK 0.0136 15 C2 -0.0579 4.1269 0.6570 C.3 1 UNK 0.0136 16 C3 1.4430 3.1934 -1.1053 C.3 1 UNK 0.0136 17 C4 -1.0503 -5.0824 1.0985 C.3 1 UNK -0.0371 18 C5 -2.5490 -4.1537 -0.6725 C.3 1 UNK -0.0371 19 C6 1.0488 5.0822 1.0981 C.3 1 UNK -0.0371 20 C7 2.5498 4.1532 -0.6709 C.3 1 UNK -0.0371 21 C8 -1.9803 -5.4269 -0.0584 C.3 1 UNK -0.0502 22 C9 1.9803 5.4265 -0.0578 C.3 1 UNK -0.0502 23 C10 0.2547 -1.7712 0.0045 C.ar 1 UNK 0.1528 24 C11 -0.2547 1.7707 0.0031 C.ar 1 UNK 0.1528 25 C12 0.4134 0.5612 0.0037 C.ar 1 UNK 0.1360 26 C13 -0.4134 -0.5617 0.0040 C.ar 1 UNK 0.1360 27 C14 2.2786 -0.7562 0.0044 C.ar 1 UNK 0.2204 28 C15 -2.2786 0.7558 0.0032 C.ar 1 UNK 0.2204 29 C16 4.3342 -2.1471 0.0172 C.3 1 UNK 0.0381 30 C17 4.5020 0.3469 0.0006 C.3 1 UNK 0.0381 31 C18 -4.3336 2.1477 0.0161 C.3 1 UNK 0.0381 32 C19 -4.5025 -0.3463 0.0024 C.3 1 UNK 0.0381 33 C20 4.3728 -2.7244 -1.3876 C.3 1 UNK 0.0600 34 C21 4.6198 0.8978 1.4116 C.3 1 UNK 0.0600 35 C22 -4.3730 2.7234 -1.3894 C.3 1 UNK 0.0600 36 C23 -4.6195 -0.8955 1.4141 C.3 1 UNK 0.0600 37 H 5.0933 -2.1993 -3.1448 H 1 UNK 0.2095 38 H1 5.2663 0.2608 3.1607 H 1 UNK 0.2095 39 H2 -5.0951 2.1968 -3.1455 H 1 UNK 0.2095 40 H3 -5.2643 -0.2564 3.1630 H 1 UNK 0.2095 41 H4 0.6171 -3.8189 1.5166 H 1 UNK 0.0464 42 H5 0.6939 -4.6335 -0.0364 H 1 UNK 0.0464 43 H6 -0.9033 -3.6247 -1.9240 H 1 UNK 0.0464 44 H7 -1.8853 -2.2664 -1.4017 H 1 UNK 0.0464 45 H8 -0.6191 3.8188 1.5144 H 1 UNK 0.0464 46 H9 -0.6939 4.6330 -0.0388 H 1 UNK 0.0464 47 H10 0.9057 3.6239 -1.9244 H 1 UNK 0.0464 48 H11 1.8871 2.2658 -1.4005 H 1 UNK 0.0464 49 H12 -1.6200 -4.6198 1.8771 H 1 UNK 0.0280 50 H13 -0.5962 -5.9868 1.4460 H 1 UNK 0.0280 51 H14 -3.1373 -4.4135 -1.5276 H 1 UNK 0.0280 52 H15 -3.1460 -3.6632 0.0677 H 1 UNK 0.0280 53 H16 1.6176 4.6197 1.8775 H 1 UNK 0.0280 54 H17 0.5942 5.9867 1.4448 H 1 UNK 0.0280 55 H18 3.1392 4.4129 -1.5254 H 1 UNK 0.0280 56 H19 3.1458 3.6628 0.0702 H 1 UNK 0.0280 57 H20 -2.7835 -6.0347 0.3026 H 1 UNK 0.0266 58 H21 -1.4275 -5.9582 -0.8048 H 1 UNK 0.0266 59 H22 2.7831 6.0344 0.3041 H 1 UNK 0.0266 60 H23 1.4285 5.9576 -0.8050 H 1 UNK 0.0266 61 H24 3.7885 -2.8085 0.6572 H 1 UNK 0.0487 62 H25 5.3351 -2.0358 0.3788 H 1 UNK 0.0487 63 H26 4.0490 1.0828 -0.6304 H 1 UNK 0.0487 64 H27 5.4784 0.1066 -0.3653 H 1 UNK 0.0487 65 H28 -3.7871 2.8096 0.6550 H 1 UNK 0.0487 66 H29 -5.3342 2.0373 0.3787 H 1 UNK 0.0487 67 H30 -4.0501 -1.0830 -0.6281 H 1 UNK 0.0487 68 H31 -5.4790 -0.1061 -0.3630 H 1 UNK 0.0487 69 H32 4.8759 -3.6686 -1.3716 H 1 UNK 0.0573 70 H33 3.3735 -2.8590 -1.7457 H 1 UNK 0.0573 71 H34 5.2449 1.7662 1.4045 H 1 UNK 0.0573 72 H35 3.6481 1.1610 1.7742 H 1 UNK 0.0573 73 H36 -4.8756 3.6679 -1.3741 H 1 UNK 0.0573 74 H37 -3.3739 2.8570 -1.7484 H 1 UNK 0.0573 75 H38 -5.2450 -1.7636 1.4084 H 1 UNK 0.0573 76 H39 -3.6477 -1.1587 1.7763 H 1 UNK 0.0573 @BOND 1 1 33 1 2 2 34 1 3 3 35 1 4 4 36 1 5 5 13 1 6 5 14 1 7 5 23 1 8 6 15 1 9 6 16 1 10 6 24 1 11 7 23 ar 12 7 27 ar 13 8 24 ar 14 8 28 ar 15 9 25 ar 16 9 27 ar 17 10 26 ar 18 10 28 ar 19 11 27 1 20 11 29 1 21 11 30 1 22 12 28 1 23 12 31 1 24 12 32 1 25 13 17 1 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 18 21 1 31 19 22 1 32 20 22 1 33 23 26 ar 34 24 25 ar 35 25 26 ar 36 29 33 1 37 30 34 1 38 31 35 1 39 32 36 1 40 1 37 1 41 2 38 1 42 3 39 1 43 4 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 21 58 1 62 22 59 1 63 22 60 1 64 29 61 1 65 29 62 1 66 30 63 1 67 30 64 1 68 31 65 1 69 31 66 1 70 32 67 1 71 32 68 1 72 33 69 1 73 33 70 1 74 34 71 1 75 34 72 1 76 35 73 1 77 35 74 1 78 36 75 1 79 36 76 1 @MOLECULE FDBD00830 125 129 0 0 0 SMALL USER_CHARGES @ATOM 1 O 1.3223 -1.8342 1.0489 O.3 1 UNK -0.4383 2 O1 4.7087 -2.0930 -0.5052 O.3 1 UNK -0.4568 3 O2 9.9461 0.3407 -0.8929 O.3 1 UNK -0.3418 4 O3 8.7278 2.7951 -1.0690 O.3 1 UNK -0.3742 5 O4 10.3625 -1.9480 -0.5386 O.3 1 UNK -0.3454 6 O5 5.4770 -0.1857 1.4979 O.2 1 UNK -0.2968 7 O6 -0.5741 -0.9795 0.1699 O.2 1 UNK -0.2262 8 O7 12.2248 1.0010 0.6361 O.3 1 UNK -0.3813 9 O8 7.8126 -1.4159 1.2005 O.2 1 UNK -0.2962 10 O9 4.8581 -3.8553 0.9100 O.2 1 UNK -0.2501 11 N 1.3824 0.2171 0.3483 N.am 1 UNK -0.2598 12 N1 14.1455 -1.1047 1.1632 N.4 1 UNK 0.2351 13 N2 -0.4686 6.0827 0.7602 N.4 1 UNK -0.1872 14 N3 -0.6086 7.9939 -0.1840 N.4 1 UNK -0.3031 15 N4 -4.1599 10.2175 -1.2377 N.3 1 UNK -0.2626 16 C 2.7007 0.0624 0.9116 C.3 1 UNK 0.0814 17 C1 2.7174 -1.4826 0.9702 C.3 1 UNK 0.1678 18 C2 3.8050 0.7873 0.1077 C.3 1 UNK 0.0375 19 C3 3.2776 -2.1215 -0.3269 C.3 1 UNK 0.1439 20 C4 7.9624 1.6354 -1.4404 C.3 1 UNK 0.0937 21 C5 6.1592 1.7869 0.3779 C.3 1 UNK 0.0177 22 C6 5.1745 0.7054 0.7228 C.2 1 UNK 0.1409 23 C7 6.4605 1.8371 -1.1328 C.3 1 UNK -0.0123 24 C8 8.5201 0.3719 -0.7390 C.3 1 UNK 0.0996 25 C9 3.4320 -1.9856 2.2381 C.3 1 UNK -0.0194 26 C10 0.6003 -0.8653 0.4801 C.2 1 UNK 0.4039 27 C11 0.8678 1.4395 -0.2399 C.3 1 UNK 0.0185 28 C12 3.7731 0.4853 -1.4034 C.3 1 UNK -0.0538 29 C13 2.6470 -3.4925 -0.6564 C.3 1 UNK -0.0146 30 C14 7.8593 -0.9717 -1.1436 C.3 1 UNK 0.0445 31 C15 8.1250 1.4914 -2.9661 C.3 1 UNK -0.0333 32 C16 10.5432 -0.6234 -0.0178 C.3 1 UNK 0.1909 33 C17 5.6175 3.1528 0.8392 C.3 1 UNK -0.0556 34 C18 0.7259 2.5113 0.8559 C.3 1 UNK -0.0313 35 C19 12.0484 -0.3154 0.1060 C.3 1 UNK 0.1482 36 C20 12.6950 -1.3419 1.0563 C.3 1 UNK 0.0124 37 C21 7.5319 -1.7941 0.0743 C.2 1 UNK 0.1521 38 C22 6.8531 -3.1155 -0.1512 C.3 1 UNK 0.1120 39 C23 12.3868 -2.7684 0.5576 C.3 1 UNK 0.0190 40 C24 3.0654 -3.9325 -2.0717 C.3 1 UNK -0.0618 41 C25 5.3774 -3.0564 0.1459 C.2 1 UNK 0.3176 42 C26 6.6323 -0.8323 -2.0668 C.3 1 UNK -0.0532 43 C27 10.8637 -2.9275 0.3800 C.3 1 UNK 0.0642 44 C28 0.2277 3.8239 0.2252 C.3 1 UNK 0.0084 45 C29 7.5505 -4.2180 0.6707 C.3 1 UNK -0.0454 46 C30 8.7540 2.9921 0.3503 C.3 1 UNK 0.0373 47 C31 10.5703 -4.3336 -0.1736 C.3 1 UNK -0.0384 48 C32 0.0816 4.8932 1.3234 C.3 1 UNK 0.1520 49 C33 14.7339 -1.9447 2.2171 C.3 1 UNK -0.0430 50 C34 14.8450 -1.3313 -0.1117 C.3 1 UNK -0.0430 51 C35 -1.7910 6.3151 0.6596 C.3 1 UNK 0.1966 52 C36 0.2795 7.0832 0.2560 C.3 1 UNK 0.2458 53 C37 -1.8625 7.5635 0.0428 C.3 1 UNK 0.1164 54 C38 -3.1028 8.2935 -0.3048 C.3 1 UNK 0.0223 55 C39 -4.3548 7.7411 -0.0252 C.3 1 UNK -0.0496 56 C40 -3.0332 9.5469 -0.9182 C.3 1 UNK 0.0368 57 C41 -5.5074 8.4527 -0.3649 C.3 1 UNK -0.0430 58 C42 -5.3797 9.7022 -0.9769 C.3 1 UNK 0.0276 59 H 11.8180 1.6475 0.0383 H 1 UNK 0.2103 60 H1 14.2662 -0.1223 1.4095 H 1 UNK 0.2031 61 H2 -0.3745 8.8502 -0.6097 H 1 UNK 0.1711 62 H3 2.9057 0.5206 1.8565 H 1 UNK 0.0549 63 H4 3.5512 1.8241 0.1818 H 1 UNK 0.0394 64 H5 2.9430 -1.4365 -1.0777 H 1 UNK 0.0775 65 H6 7.0735 1.5618 0.8862 H 1 UNK 0.0376 66 H7 5.9030 1.0649 -1.6204 H 1 UNK 0.0300 67 H8 6.1814 2.8065 -1.4895 H 1 UNK 0.0300 68 H9 8.2584 0.4630 0.2945 H 1 UNK 0.0632 69 H10 3.0062 -1.5133 3.0986 H 1 UNK 0.0270 70 H11 4.4734 -1.7470 2.1790 H 1 UNK 0.0270 71 H12 3.3130 -3.0460 2.3177 H 1 UNK 0.0270 72 H13 -0.0889 1.2493 -0.6797 H 1 UNK 0.0466 73 H14 1.5427 1.7858 -0.9945 H 1 UNK 0.0466 74 H15 4.0185 -0.5433 -1.5668 H 1 UNK 0.0237 75 H16 4.4849 1.1060 -1.9063 H 1 UNK 0.0237 76 H17 2.7937 0.6835 -1.7861 H 1 UNK 0.0237 77 H18 1.5809 -3.4136 -0.6095 H 1 UNK 0.0299 78 H19 2.9864 -4.2173 0.0537 H 1 UNK 0.0299 79 H20 8.5921 -1.4839 -1.7314 H 1 UNK 0.0401 80 H21 7.7396 2.3645 -3.4498 H 1 UNK 0.0258 81 H22 7.5864 0.6302 -3.3025 H 1 UNK 0.0258 82 H23 9.1619 1.3795 -3.2053 H 1 UNK 0.0258 83 H24 10.0766 -0.5692 0.9436 H 1 UNK 0.0939 84 H25 4.7041 3.3665 0.3245 H 1 UNK 0.0236 85 H26 6.3368 3.9141 0.6203 H 1 UNK 0.0236 86 H27 5.4353 3.1267 1.8932 H 1 UNK 0.0236 87 H28 1.6761 2.6760 1.3194 H 1 UNK 0.0282 88 H29 0.0239 2.1793 1.5920 H 1 UNK 0.0282 89 H30 12.5092 -0.3734 -0.8579 H 1 UNK 0.0702 90 H31 12.2824 -1.2312 2.0373 H 1 UNK 0.0879 91 H32 6.9422 -3.3558 -1.1901 H 1 UNK 0.0489 92 H33 12.7397 -3.4813 1.2732 H 1 UNK 0.0346 93 H34 12.8764 -2.9344 -0.3792 H 1 UNK 0.0346 94 H35 2.7274 -3.2096 -2.7845 H 1 UNK 0.0231 95 H36 2.6280 -4.8835 -2.2934 H 1 UNK 0.0231 96 H37 4.1315 -4.0101 -2.1205 H 1 UNK 0.0231 97 H38 5.8487 -0.3245 -1.5443 H 1 UNK 0.0237 98 H39 6.2941 -1.8043 -2.3598 H 1 UNK 0.0237 99 H40 6.9026 -0.2714 -2.9370 H 1 UNK 0.0237 100 H41 10.3847 -2.7918 1.3271 H 1 UNK 0.0596 101 H42 -0.7210 3.6587 -0.2412 H 1 UNK 0.0327 102 H43 0.9307 4.1581 -0.5090 H 1 UNK 0.0327 103 H44 7.4694 -3.9909 1.7132 H 1 UNK 0.0242 104 H45 8.5834 -4.2683 0.3959 H 1 UNK 0.0242 105 H46 7.0827 -5.1599 0.4734 H 1 UNK 0.0242 106 H47 9.3325 3.8627 0.5789 H 1 UNK 0.0524 107 H48 9.1940 2.1378 0.8209 H 1 UNK 0.0524 108 H49 7.7551 3.1228 0.7107 H 1 UNK 0.0524 109 H50 11.0557 -4.4529 -1.1197 H 1 UNK 0.0255 110 H51 9.5144 -4.4553 -0.2967 H 1 UNK 0.0255 111 H52 10.9368 -5.0700 0.5107 H 1 UNK 0.0255 112 H53 -0.5682 4.5289 2.0915 H 1 UNK 0.1031 113 H54 1.0429 5.1085 1.7411 H 1 UNK 0.1031 114 H55 14.6091 -2.9764 1.9621 H 1 UNK 0.0778 115 H56 14.2439 -1.7454 3.1472 H 1 UNK 0.0778 116 H57 15.7768 -1.7236 2.3088 H 1 UNK 0.0778 117 H58 14.7379 -2.3561 -0.4001 H 1 UNK 0.0778 118 H59 15.8832 -1.1003 0.0051 H 1 UNK 0.0778 119 H60 14.4225 -0.7022 -0.8671 H 1 UNK 0.0778 120 H61 -2.5692 5.7109 0.9669 H 1 UNK 0.1399 121 H62 1.3092 7.1392 0.2159 H 1 UNK 0.1598 122 H63 -4.4274 6.8167 0.4277 H 1 UNK 0.0625 123 H64 -2.1127 9.9633 -1.1287 H 1 UNK 0.0836 124 H65 -6.4412 8.0608 -0.1665 H 1 UNK 0.0633 125 H66 -6.2255 10.2358 -1.2317 H 1 UNK 0.0829 @BOND 1 17 1 1 2 26 1 1 3 19 2 1 4 2 41 1 5 4 46 1 6 32 5 1 7 5 43 1 8 22 6 2 9 26 7 2 10 37 9 2 11 41 10 2 12 11 26 am 13 27 11 1 14 12 49 1 15 12 50 1 16 13 48 1 17 51 13 1 18 13 52 1 19 14 52 1 20 53 14 1 21 56 15 1 22 15 58 1 23 11 16 1 24 16 17 1 25 16 18 1 26 17 19 1 27 17 25 1 28 18 22 1 29 18 28 1 30 19 29 1 31 20 4 1 32 23 20 1 33 20 24 1 34 20 31 1 35 22 21 1 36 21 23 1 37 21 33 1 38 24 3 1 39 24 30 1 40 34 27 1 41 29 40 1 42 37 30 1 43 30 42 1 44 3 32 1 45 32 35 1 46 44 34 1 47 35 8 1 48 35 36 1 49 36 12 1 50 36 39 1 51 38 37 1 52 41 38 1 53 38 45 1 54 43 39 1 55 43 47 1 56 48 44 1 57 53 51 1 58 54 53 1 59 54 55 1 60 54 56 1 61 55 57 1 62 57 58 1 63 8 59 1 64 12 60 1 65 14 61 1 66 16 62 1 67 18 63 1 68 19 64 1 69 21 65 1 70 23 66 1 71 23 67 1 72 24 68 1 73 25 69 1 74 25 70 1 75 25 71 1 76 27 72 1 77 27 73 1 78 28 74 1 79 28 75 1 80 28 76 1 81 29 77 1 82 29 78 1 83 30 79 1 84 31 80 1 85 31 81 1 86 31 82 1 87 32 83 1 88 33 84 1 89 33 85 1 90 33 86 1 91 34 87 1 92 34 88 1 93 35 89 1 94 36 90 1 95 38 91 1 96 39 92 1 97 39 93 1 98 40 94 1 99 40 95 1 100 40 96 1 101 42 97 1 102 42 98 1 103 42 99 1 104 43 100 1 105 44 101 1 106 44 102 1 107 45 103 1 108 45 104 1 109 45 105 1 110 46 106 1 111 46 107 1 112 46 108 1 113 47 109 1 114 47 110 1 115 47 111 1 116 48 112 1 117 48 113 1 118 49 114 1 119 49 115 1 120 49 116 1 121 50 117 1 122 50 118 1 123 50 119 1 124 51 120 1 125 52 121 1 126 55 122 1 127 56 123 1 128 57 124 1 129 58 125 1 @MOLECULE FDBD00831 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6386 0.7554 -1.1201 O.3 1 UNK -0.3760 2 O1 6.2927 0.2345 -0.1534 O.3 1 UNK -0.5068 3 C -2.2464 0.3876 -0.5904 C.3 1 UNK 0.0111 4 C1 -1.5687 -0.7806 0.1613 C.3 1 UNK -0.0286 5 C2 -0.0661 -0.8643 -0.1173 C.3 1 UNK -0.0305 6 C3 -3.7375 0.1400 -0.2097 C.3 1 UNK 0.1317 7 C4 0.6102 0.4559 0.3603 C.3 1 UNK -0.0125 8 C5 -1.6073 1.7016 -0.1072 C.3 1 UNK -0.0433 9 C6 -2.4468 -1.9816 -0.1806 C.3 1 UNK -0.0458 10 C7 -0.0745 1.6968 -0.2712 C.3 1 UNK -0.0453 11 C8 -3.8704 -1.4017 -0.3128 C.3 1 UNK -0.0118 12 C9 0.5960 -2.0468 0.5939 C.3 1 UNK -0.0454 13 C10 -2.0889 0.3105 -2.1382 C.3 1 UNK -0.0558 14 C11 2.1258 0.3961 0.1867 C.ar 1 UNK -0.0406 15 C12 2.0537 -2.1623 0.1589 C.3 1 UNK -0.0270 16 C13 2.7934 -0.8471 0.1353 C.ar 1 UNK -0.0405 17 C14 -4.0856 0.5812 1.1554 C.1 1 UNK -0.0704 18 C15 2.9024 1.5682 0.1634 C.ar 1 UNK -0.0546 19 C16 4.1933 -0.8862 0.0085 C.ar 1 UNK -0.0167 20 C17 4.2932 1.5150 0.0473 C.ar 1 UNK -0.0199 21 C18 4.9386 0.2882 -0.0357 C.ar 1 UNK 0.1171 22 C19 -4.3686 0.9396 2.2656 C.1 1 UNK -0.1163 23 H -4.4251 0.4769 -2.0244 H 1 UNK 0.2114 24 H1 6.7256 -0.5946 -0.2092 H 1 UNK 0.2921 25 H2 -1.5306 -0.6785 1.2257 H 1 UNK 0.0310 26 H3 0.0611 -1.0071 -1.1701 H 1 UNK 0.0310 27 H4 0.4606 0.5662 1.4140 H 1 UNK 0.0352 28 H5 -1.8430 1.8397 0.9274 H 1 UNK 0.0272 29 H6 -1.9997 2.4976 -0.7049 H 1 UNK 0.0272 30 H7 -2.4080 -2.7118 0.6005 H 1 UNK 0.0269 31 H8 -2.1266 -2.4756 -1.0741 H 1 UNK 0.0269 32 H9 0.1546 1.7152 -1.3162 H 1 UNK 0.0271 33 H10 0.3001 2.5584 0.2409 H 1 UNK 0.0271 34 H11 -4.2922 -1.6727 -1.2581 H 1 UNK 0.0303 35 H12 -4.5132 -1.7837 0.4526 H 1 UNK 0.0303 36 H13 0.0777 -2.9483 0.3417 H 1 UNK 0.0271 37 H14 0.5547 -1.8906 1.6516 H 1 UNK 0.0271 38 H15 -2.5273 -0.5974 -2.4965 H 1 UNK 0.0236 39 H16 -1.0497 0.3293 -2.3923 H 1 UNK 0.0236 40 H17 -2.5815 1.1466 -2.5889 H 1 UNK 0.0236 41 H18 2.0788 -2.5802 -0.8258 H 1 UNK 0.0313 42 H19 2.5443 -2.7804 0.8815 H 1 UNK 0.0313 43 H20 2.4354 2.4858 0.2335 H 1 UNK 0.0622 44 H21 4.6741 -1.7973 -0.0526 H 1 UNK 0.0657 45 H22 4.8420 2.3886 0.0232 H 1 UNK 0.0654 46 H23 -4.6029 1.2364 3.1849 H 1 UNK 0.1229 @BOND 1 1 6 1 2 2 21 1 3 3 4 1 4 3 6 1 5 3 8 1 6 3 13 1 7 4 5 1 8 4 9 1 9 5 7 1 10 5 12 1 11 6 11 1 12 6 17 1 13 7 10 1 14 7 14 1 15 8 10 1 16 9 11 1 17 12 15 1 18 14 16 ar 19 14 18 ar 20 15 16 1 21 16 19 ar 22 17 22 3 23 18 20 ar 24 19 21 ar 25 20 21 ar 26 1 23 1 27 2 24 1 28 4 25 1 29 5 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 15 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 22 46 1 @MOLECULE FDBD00832 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.9191 -1.9713 -0.3670 F 1 UNK -0.2335 2 F1 1.9091 2.5345 0.6021 F 1 UNK -0.2395 3 O -3.1086 2.3970 0.3805 O.2 1 UNK -0.2960 4 O1 -5.4466 1.6255 -0.5247 O.co2 1 UNK -0.5489 5 O2 -5.9878 -0.4817 0.1802 O.co2 1 UNK -0.5489 6 N 2.7743 -0.0474 0.1009 N.4 1 UNK 0.2493 7 N1 5.5823 -0.5238 0.2503 N.4 1 UNK 0.2364 8 N2 -1.9086 -1.4292 -0.3630 N.4 1 UNK 0.2407 9 C 5.0426 0.3687 -0.7815 C.3 1 UNK 0.0156 10 C1 3.7200 0.9974 -0.3181 C.3 1 UNK 0.0125 11 C2 3.3006 -1.0404 1.0427 C.3 1 UNK 0.0099 12 C3 4.6334 -1.5957 0.5435 C.3 1 UNK 0.0079 13 C4 1.4107 0.2667 0.1144 C.3 1 UNK 0.0484 14 C5 6.0728 1.4527 -1.0937 C.3 1 UNK -0.0167 15 C6 0.4624 -0.7323 -0.1283 C.3 1 UNK 0.1882 16 C7 -0.9157 -0.4508 -0.1230 C.3 1 UNK 0.0262 17 C8 1.0052 1.5724 0.3687 C.3 1 UNK 0.1469 18 C9 -1.3005 0.8848 0.1378 C.3 1 UNK 0.0668 19 C10 -0.3502 1.8859 0.3812 C.3 1 UNK -0.0015 20 C11 -1.5192 -2.8120 -0.6326 C.3 1 UNK -0.0344 21 C12 -2.7419 1.2499 0.1571 C.2 1 UNK 0.1555 22 C13 -3.2421 -1.0624 -0.3415 C.3 1 UNK -0.0165 23 C14 -3.7186 0.1654 -0.1068 C.3 1 UNK 0.0970 24 C15 -1.4249 -3.6209 0.6446 C.3 1 UNK -0.0245 25 C16 -5.1677 0.3669 -0.1238 C.2 1 UNK 0.0571 26 H 2.7113 -0.6328 -0.7320 H 1 UNK 0.2043 27 H1 5.7572 0.0121 1.1004 H 1 UNK 0.2020 28 H2 6.4516 -0.9351 -0.0896 H 1 UNK 0.2020 29 H3 -2.2835 -2.3754 -0.4303 H 1 UNK 0.2038 30 H4 4.8421 -0.1964 -1.6677 H 1 UNK 0.0901 31 H5 3.9107 1.6516 0.5069 H 1 UNK 0.0871 32 H6 3.2929 1.5458 -1.1315 H 1 UNK 0.0871 33 H7 2.5985 -1.8422 1.1383 H 1 UNK 0.0868 34 H8 3.4545 -0.5706 1.9916 H 1 UNK 0.0868 35 H9 5.0491 -2.2321 1.2965 H 1 UNK 0.0867 36 H10 4.4535 -2.1418 -0.3589 H 1 UNK 0.0867 37 H11 0.3436 0.2276 0.1832 H 1 UNK 0.0911 38 H12 6.2744 2.0188 -0.2084 H 1 UNK 0.0286 39 H13 5.6886 2.1020 -1.8524 H 1 UNK 0.0286 40 H14 6.9770 0.9966 -1.4390 H 1 UNK 0.0286 41 H15 -0.5800 -0.4913 -0.1124 H 1 UNK 0.0768 42 H16 -1.0286 -1.4924 -0.3404 H 1 UNK 0.0889 43 H17 1.9657 1.1017 0.3427 H 1 UNK 0.0710 44 H18 -0.4679 0.2196 0.0416 H 1 UNK 0.0435 45 H19 -0.4999 2.6418 -0.3612 H 1 UNK 0.0304 46 H20 -0.5320 2.1570 1.4002 H 1 UNK 0.0304 47 H21 -0.5658 -2.8164 -1.1182 H 1 UNK 0.0812 48 H22 -2.2665 -3.2557 -1.2568 H 1 UNK 0.0812 49 H23 -3.6914 -1.6843 0.4043 H 1 UNK 0.0825 50 H24 -3.4706 -1.1492 -1.3832 H 1 UNK 0.0825 51 H25 -4.1888 1.1102 0.0697 H 1 UNK 0.0491 52 H26 -0.6814 -3.1926 1.2839 H 1 UNK 0.0281 53 H27 -1.1549 -4.6291 0.4091 H 1 UNK 0.0281 54 H28 -2.3717 -3.6123 1.1429 H 1 UNK 0.0281 @BOND 1 1 15 1 2 2 17 1 3 3 21 2 4 4 25 ar 5 5 25 ar 6 6 10 1 7 6 11 1 8 6 13 1 9 7 9 1 10 7 12 1 11 8 16 1 12 8 20 1 13 8 22 1 14 9 10 1 15 9 14 1 16 11 12 1 17 13 15 1 18 13 17 1 19 15 16 1 20 16 18 1 21 17 19 1 22 18 19 1 23 18 21 1 24 20 24 1 25 21 23 1 26 22 23 1 27 23 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 20 47 1 50 20 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 @MOLECULE FDBD00833 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2917 -1.0492 1.3768 O.3 1 UNK -0.3874 2 O1 -1.5573 -0.0964 -0.2814 O.3 1 UNK -0.4588 3 O2 -0.5392 -0.9251 1.6109 O.2 1 UNK -0.2501 4 N -5.2330 0.0767 -0.0322 N.4 1 UNK 0.2333 5 C 1.8615 -1.2738 0.0351 C.3 1 UNK 0.0830 6 C1 3.0777 -1.2262 -0.8862 C.3 1 UNK -0.0229 7 C2 1.3843 -2.7162 -0.1186 C.3 1 UNK -0.0229 8 C3 3.7584 -2.5798 -0.6835 C.3 1 UNK -0.0503 9 C4 2.6749 -3.5319 -0.1753 C.3 1 UNK -0.0503 10 C5 0.8011 -0.2441 -0.3214 C.3 1 UNK 0.1100 11 C6 1.2974 1.1881 -0.1612 C.ar 1 UNK -0.0310 12 C7 -0.4825 -0.4793 0.4721 C.2 1 UNK 0.3176 13 C8 1.9980 1.7688 -1.1972 C.ar 1 UNK -0.0577 14 C9 1.0300 1.8567 1.0146 C.ar 1 UNK -0.0577 15 C10 -2.8357 -0.2432 0.3454 C.3 1 UNK 0.1320 16 C11 2.4526 3.0794 -1.0504 C.ar 1 UNK -0.0615 17 C12 1.4845 3.1673 1.1614 C.ar 1 UNK -0.0615 18 C13 2.1958 3.7785 0.1289 C.ar 1 UNK -0.0617 19 C14 -3.9110 0.2245 -0.6224 C.3 1 UNK 0.0027 20 C15 -6.2687 0.5431 -0.9572 C.3 1 UNK -0.0432 21 C16 -5.4804 -1.3180 0.3419 C.3 1 UNK -0.0432 22 H 2.9689 -1.7023 1.6128 H 1 UNK 0.2102 23 H1 -5.2681 0.6503 0.8105 H 1 UNK 0.2029 24 H2 3.7328 -0.4271 -0.6082 H 1 UNK 0.0293 25 H3 2.8103 -1.0520 -1.9075 H 1 UNK 0.0293 26 H4 0.8197 -2.8355 -1.0197 H 1 UNK 0.0293 27 H5 0.7397 -3.0225 0.6786 H 1 UNK 0.0293 28 H6 4.5450 -2.4950 0.0369 H 1 UNK 0.0266 29 H7 4.1947 -2.9364 -1.5931 H 1 UNK 0.0266 30 H8 2.5626 -4.3580 -0.8460 H 1 UNK 0.0266 31 H9 2.9261 -3.9321 0.7847 H 1 UNK 0.0266 32 H10 0.5803 -0.3752 -1.3601 H 1 UNK 0.0491 33 H11 2.1828 1.2431 -2.0658 H 1 UNK 0.0621 34 H12 0.5029 1.3957 1.7727 H 1 UNK 0.0621 35 H13 -2.8702 0.3496 1.2355 H 1 UNK 0.0752 36 H14 -2.9991 -1.2687 0.6034 H 1 UNK 0.0752 37 H15 2.9789 3.5317 -1.8143 H 1 UNK 0.0618 38 H16 1.2945 3.6847 2.0339 H 1 UNK 0.0618 39 H17 2.5321 4.7481 0.2376 H 1 UNK 0.0618 40 H18 -3.7456 1.2545 -0.8604 H 1 UNK 0.0848 41 H19 -3.8606 -0.3736 -1.5082 H 1 UNK 0.0848 42 H20 -6.2448 -0.0496 -1.8477 H 1 UNK 0.0777 43 H21 -6.0892 1.5682 -1.2061 H 1 UNK 0.0777 44 H22 -7.2286 0.4515 -0.4934 H 1 UNK 0.0777 45 H23 -5.4468 -1.9333 -0.5329 H 1 UNK 0.0777 46 H24 -6.4448 -1.3992 0.7982 H 1 UNK 0.0777 47 H25 -4.7303 -1.6402 1.0336 H 1 UNK 0.0777 @BOND 1 1 5 1 2 2 12 1 3 2 15 1 4 3 12 2 5 4 19 1 6 4 20 1 7 4 21 1 8 5 6 1 9 5 7 1 10 5 10 1 11 6 8 1 12 7 9 1 13 8 9 1 14 10 11 1 15 10 12 1 16 11 13 ar 17 11 14 ar 18 13 16 ar 19 14 17 ar 20 15 19 1 21 16 18 ar 22 17 18 ar 23 1 22 1 24 4 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 @MOLECULE FDBD00834 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4422 -2.3525 -0.0816 O.3 1 UNK -0.4914 2 O1 -4.0171 -1.0917 -0.9227 O.2 1 UNK -0.2758 3 N -3.0693 0.8849 -0.1634 N.am 1 UNK -0.3153 4 C -0.1069 1.0635 -0.1113 C.3 1 UNK -0.0135 5 C1 1.2803 0.5054 0.0311 C.ar 1 UNK -0.0343 6 C2 0.1980 2.5734 -0.2270 C.3 1 UNK -0.0421 7 C3 1.4746 2.8248 0.5849 C.3 1 UNK -0.0269 8 C4 2.1790 1.5136 0.4223 C.ar 1 UNK -0.0434 9 C5 -0.9074 0.5636 -1.3044 C.3 1 UNK -0.0305 10 C6 1.7513 -0.7791 -0.1093 C.ar 1 UNK 0.0012 11 C7 1.0805 -2.0285 -0.5235 C.3 1 UNK 0.0104 12 C8 3.1008 -1.0355 0.1088 C.ar 1 UNK 0.1241 13 C9 3.5302 1.2535 0.6491 C.ar 1 UNK -0.0548 14 C10 -2.2955 1.1878 -1.3868 C.3 1 UNK 0.0121 15 C11 2.1671 -3.0324 -0.1382 C.3 1 UNK 0.0937 16 C12 4.0052 -0.0474 0.4762 C.ar 1 UNK -0.0194 17 C13 -3.8543 -0.2322 -0.0610 C.2 1 UNK 0.2128 18 C14 -4.5233 -0.2840 1.3002 C.3 1 UNK 0.0211 19 C15 -5.4353 -1.4872 1.4567 C.3 1 UNK -0.0570 20 H -3.0185 1.5047 0.5998 H 1 UNK 0.1487 21 H1 -0.7386 0.7690 0.7006 H 1 UNK 0.0350 22 H2 -0.6128 3.1457 0.1729 H 1 UNK 0.0274 23 H3 0.3262 2.8645 -1.2486 H 1 UNK 0.0274 24 H4 1.2536 3.0275 1.6120 H 1 UNK 0.0313 25 H5 2.0419 3.6732 0.2636 H 1 UNK 0.0313 26 H6 -1.0140 -0.4980 -1.2241 H 1 UNK 0.0286 27 H7 -0.3752 0.8429 -2.1896 H 1 UNK 0.0286 28 H8 0.8764 -2.0436 -1.5737 H 1 UNK 0.0347 29 H9 0.1215 -2.2007 -0.0813 H 1 UNK 0.0347 30 H10 4.1684 2.0105 0.9400 H 1 UNK 0.0622 31 H11 -2.1997 2.2485 -1.4900 H 1 UNK 0.0462 32 H12 -2.8096 0.7815 -2.2327 H 1 UNK 0.0462 33 H13 1.9427 -3.4530 0.8197 H 1 UNK 0.0700 34 H14 2.2085 -3.8154 -0.8663 H 1 UNK 0.0700 35 H15 5.0030 -0.2695 0.6177 H 1 UNK 0.0654 36 H16 -5.1037 0.6053 1.4309 H 1 UNK 0.0356 37 H17 -3.7521 -0.3637 2.0376 H 1 UNK 0.0356 38 H18 -6.2199 -1.4369 0.7309 H 1 UNK 0.0234 39 H19 -5.8582 -1.4887 2.4396 H 1 UNK 0.0234 40 H20 -4.8707 -2.3842 1.3100 H 1 UNK 0.0234 @BOND 1 1 12 1 2 1 15 1 3 2 17 2 4 3 14 1 5 3 17 am 6 4 5 1 7 4 6 1 8 4 9 1 9 5 8 ar 10 5 10 ar 11 6 7 1 12 7 8 1 13 8 13 ar 14 9 14 1 15 10 11 1 16 10 12 ar 17 11 15 1 18 12 16 ar 19 13 16 ar 20 17 18 1 21 18 19 1 22 3 20 1 23 4 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 9 26 1 29 9 27 1 30 11 28 1 31 11 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 19 40 1 @MOLECULE FDBD00835 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1345 0.3073 0.8004 O.3 1 UNK -0.4115 2 O1 3.2688 -0.4833 -1.3821 O.2 1 UNK -0.2260 3 N -3.2500 -0.7827 -1.0070 N.4 1 UNK 0.2494 4 N1 -2.2173 1.3840 -0.0244 N.pl3 1 UNK -0.2914 5 N2 5.1194 -0.5333 0.0161 N.am 1 UNK -0.2839 6 C -1.7224 -0.8243 0.8390 C.3 1 UNK 0.0601 7 C1 -2.8316 0.0562 0.1433 C.3 1 UNK 0.0583 8 C2 -1.7270 -2.1532 0.0775 C.3 1 UNK 0.0038 9 C3 -0.4849 0.0030 0.6162 C.ar 1 UNK -0.0096 10 C4 -3.0876 -2.1754 -0.5933 C.3 1 UNK -0.0292 11 C5 -0.8472 1.2620 0.1219 C.ar 1 UNK 0.0378 12 C6 -2.0015 -1.0151 2.3333 C.3 1 UNK -0.0484 13 C7 -4.6063 -0.5012 -1.4548 C.3 1 UNK -0.0412 14 C8 0.8391 -0.3389 0.8518 C.ar 1 UNK -0.0135 15 C9 -2.8841 2.4926 -0.6563 C.3 1 UNK 0.0056 16 C10 0.1362 2.2048 -0.1411 C.ar 1 UNK -0.0368 17 C11 1.8245 0.6090 0.5813 C.ar 1 UNK 0.1336 18 C12 1.4753 1.8731 0.0882 C.ar 1 UNK -0.0174 19 C13 3.8038 -0.2630 -0.2994 C.2 1 UNK 0.4053 20 C14 6.0582 -1.1217 -0.9106 C.3 1 UNK 0.0032 21 H -2.6680 -0.5731 -1.8180 H 1 UNK 0.2051 22 H1 5.4355 -0.3132 0.9221 H 1 UNK 0.1517 23 H2 -3.7505 0.2993 0.6346 H 1 UNK 0.1088 24 H3 -1.6188 -2.9789 0.7494 H 1 UNK 0.0328 25 H4 -0.9188 -2.2361 -0.6188 H 1 UNK 0.0328 26 H5 -3.0938 -2.8340 -1.4366 H 1 UNK 0.0815 27 H6 -3.8735 -2.5299 0.0405 H 1 UNK 0.0815 28 H7 -2.8850 -1.6056 2.4586 H 1 UNK 0.0241 29 H8 -2.1425 -0.0600 2.7946 H 1 UNK 0.0241 30 H9 -1.1719 -1.5129 2.7904 H 1 UNK 0.0241 31 H10 -5.2928 -0.6960 -0.6575 H 1 UNK 0.0778 32 H11 -4.8431 -1.1265 -2.2901 H 1 UNK 0.0778 33 H12 -4.6799 0.5258 -1.7459 H 1 UNK 0.0778 34 H13 1.0878 -1.2712 1.2179 H 1 UNK 0.0658 35 H14 -3.9418 2.3326 -0.6334 H 1 UNK 0.0429 36 H15 -2.5575 2.5733 -1.6720 H 1 UNK 0.0429 37 H16 -2.6486 3.3957 -0.1331 H 1 UNK 0.0429 38 H17 -0.1171 3.1382 -0.5011 H 1 UNK 0.0637 39 H18 2.2139 2.5666 -0.1078 H 1 UNK 0.0655 40 H19 5.5706 -1.3025 -1.8457 H 1 UNK 0.0427 41 H20 6.4203 -2.0465 -0.5125 H 1 UNK 0.0427 42 H21 6.8792 -0.4520 -1.0601 H 1 UNK 0.0427 @BOND 1 1 17 1 2 1 19 1 3 2 19 2 4 3 7 1 5 3 10 1 6 3 13 1 7 4 7 1 8 4 11 1 9 4 15 1 10 5 19 am 11 5 20 1 12 6 7 1 13 6 8 1 14 6 9 1 15 6 12 1 16 8 10 1 17 9 11 ar 18 9 14 ar 19 11 16 ar 20 14 17 ar 21 16 18 ar 22 17 18 ar 23 3 21 1 24 5 22 1 25 7 23 1 26 8 24 1 27 8 25 1 28 10 26 1 29 10 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 18 39 1 42 20 40 1 43 20 41 1 44 20 42 1 @MOLECULE FDBD00836 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1548 -1.5357 1.7576 O.co2 1 UNK -0.5452 2 O1 6.1024 -2.3834 -0.3561 O.co2 1 UNK -0.5452 3 C -4.6584 0.6629 0.5917 C.3 1 UNK -0.0099 4 C1 -5.7876 -0.3212 1.0033 C.3 1 UNK -0.0436 5 C2 -6.1120 -1.3160 -0.0966 C.3 1 UNK -0.0486 6 C3 -3.4887 -0.0723 -0.1040 C.2 1 UNK -0.0427 7 C4 -4.8813 -2.1467 -0.4275 C.3 1 UNK -0.0314 8 C5 -3.5946 -1.3537 -0.5372 C.2 1 UNK -0.0689 9 C6 -4.2104 1.3671 1.8959 C.3 1 UNK -0.0558 10 C7 -5.2430 1.7271 -0.3653 C.3 1 UNK -0.0558 11 C8 -2.2758 0.7080 -0.2857 C.2 1 UNK -0.0579 12 C9 -2.4903 -2.1643 -1.1759 C.3 1 UNK -0.0432 13 C10 -1.0433 0.1969 -0.1334 C.2 1 UNK -0.0586 14 C11 0.2193 0.9178 -0.2978 C.2 1 UNK -0.0504 15 C12 0.1413 2.3797 -0.6746 C.3 1 UNK -0.0397 16 C13 1.4386 0.3600 -0.1336 C.2 1 UNK -0.0588 17 C14 2.7434 0.9818 -0.2719 C.2 1 UNK -0.0613 18 C15 3.8899 0.3066 -0.0787 C.2 1 UNK -0.0588 19 C16 5.2535 0.8385 -0.1868 C.2 1 UNK -0.0488 20 C17 5.4005 2.2870 -0.5765 C.3 1 UNK -0.0397 21 C18 6.2795 -0.0047 0.0466 C.2 1 UNK -0.0364 22 C19 6.1620 -1.4356 0.4065 C.2 1 UNK 0.0648 23 H -6.6691 0.2414 1.2297 H 1 UNK 0.0274 24 H1 -5.4476 -0.8729 1.8547 H 1 UNK 0.0274 25 H2 -6.4276 -0.7866 -0.9712 H 1 UNK 0.0269 26 H3 -6.8943 -1.9653 0.2371 H 1 UNK 0.0269 27 H4 -5.0516 -2.6372 -1.3631 H 1 UNK 0.0310 28 H5 -4.7484 -2.8285 0.3863 H 1 UNK 0.0310 29 H6 -3.8027 0.6432 2.5702 H 1 UNK 0.0238 30 H7 -5.0531 1.8439 2.3514 H 1 UNK 0.0238 31 H8 -3.4658 2.1008 1.6674 H 1 UNK 0.0238 32 H9 -5.5579 1.2560 -1.2730 H 1 UNK 0.0238 33 H10 -4.4943 2.4593 -0.5846 H 1 UNK 0.0238 34 H11 -6.0815 2.2025 0.0993 H 1 UNK 0.0238 35 H12 -2.3662 1.7030 -0.5443 H 1 UNK 0.0621 36 H13 -1.6014 -1.5716 -1.2353 H 1 UNK 0.0275 37 H14 -2.7883 -2.4599 -2.1601 H 1 UNK 0.0275 38 H15 -2.2994 -3.0353 -0.5844 H 1 UNK 0.0275 39 H16 -0.9807 -0.8004 0.1244 H 1 UNK 0.0620 40 H17 -0.8844 2.6700 -0.7668 H 1 UNK 0.0278 41 H18 0.6411 2.5346 -1.6079 H 1 UNK 0.0278 42 H19 0.6120 2.9692 0.0842 H 1 UNK 0.0278 43 H20 1.4433 -0.6393 0.1240 H 1 UNK 0.0620 44 H21 2.7927 1.9802 -0.5283 H 1 UNK 0.0618 45 H22 3.8018 -0.6906 0.1720 H 1 UNK 0.0620 46 H23 4.4313 2.7233 -0.6998 H 1 UNK 0.0278 47 H24 5.9422 2.3556 -1.4967 H 1 UNK 0.0278 48 H25 5.9323 2.8105 0.1904 H 1 UNK 0.0278 49 H26 7.2328 0.3826 -0.0329 H 1 UNK 0.0638 @BOND 1 1 22 ar 2 2 22 ar 3 3 4 1 4 3 6 1 5 3 9 1 6 3 10 1 7 4 5 1 8 5 7 1 9 6 8 2 10 6 11 1 11 7 8 1 12 8 12 1 13 11 13 2 14 13 14 1 15 14 15 1 16 14 16 2 17 16 17 1 18 17 18 2 19 18 19 1 20 19 20 1 21 19 21 2 22 21 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 7 27 1 28 7 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 13 39 1 40 15 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 @MOLECULE FDBD00837 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8151 3.3368 0.9059 O.3 1 UNK -0.3819 2 O1 2.8156 -3.3889 0.5834 O.3 1 UNK -0.4951 3 O2 -2.2576 -2.8257 1.6873 O.3 1 UNK -0.5049 4 O3 -3.2315 -0.8373 -2.9284 O.2 1 UNK -0.2792 5 N 0.5285 2.3873 -0.3861 N.4 1 UNK 0.2313 6 N1 -2.8740 -2.0869 -0.9507 N.am 1 UNK -0.2852 7 C 1.8773 2.9144 -0.1591 C.3 1 UNK -0.0214 8 C1 2.9019 2.0496 -0.9159 C.3 1 UNK 0.0152 9 C2 -0.4502 3.1363 0.3842 C.3 1 UNK -0.0025 10 C3 -1.8637 2.5902 0.1485 C.3 1 UNK 0.1197 11 C4 1.9033 4.3769 -0.6037 C.3 1 UNK -0.0213 12 C5 2.8784 0.5942 -0.5143 C.ar 1 UNK -0.0418 13 C6 -1.9713 1.1369 0.5551 C.ar 1 UNK -0.0121 14 C7 -2.3713 0.2002 -0.3822 C.ar 1 UNK -0.0311 15 C8 2.0464 -0.2830 -1.1911 C.ar 1 UNK -0.0549 16 C9 3.6899 0.1629 0.5226 C.ar 1 UNK -0.0549 17 C10 -1.6666 0.7753 1.8560 C.ar 1 UNK -0.0524 18 C11 -2.4699 -1.1396 -0.0069 C.ar 1 UNK 0.0755 19 C12 -1.7649 -0.5646 2.2312 C.ar 1 UNK -0.0180 20 C13 2.0251 -1.6276 -0.8209 C.ar 1 UNK -0.0197 21 C14 3.6688 -1.1819 0.8927 C.ar 1 UNK -0.0197 22 C15 -2.1667 -1.5220 1.2998 C.ar 1 UNK 0.1380 23 C16 2.8363 -2.0772 0.2209 C.ar 1 UNK 0.1201 24 C17 -3.2104 -1.8761 -2.2834 C.2 1 UNK 0.2042 25 C18 1.9417 -4.2501 -0.1448 C.3 1 UNK 0.0788 26 H -2.7616 4.2733 0.6591 H 1 UNK 0.2105 27 H1 -2.5262 -3.4796 1.0723 H 1 UNK 0.2922 28 H2 0.4994 1.4078 -0.1030 H 1 UNK 0.2017 29 H3 0.3038 2.4752 -1.3772 H 1 UNK 0.2017 30 H4 -2.9271 -3.0174 -0.6336 H 1 UNK 0.1546 31 H5 2.1401 2.8753 0.8774 H 1 UNK 0.0851 32 H6 3.8802 2.4379 -0.7233 H 1 UNK 0.0368 33 H7 2.6438 2.0931 -1.9534 H 1 UNK 0.0368 34 H8 -0.4175 4.1640 0.0881 H 1 UNK 0.0843 35 H9 -0.2146 3.0400 1.4235 H 1 UNK 0.0843 36 H10 -2.0657 2.6795 -0.8985 H 1 UNK 0.0698 37 H11 1.6429 4.4394 -1.6396 H 1 UNK 0.0284 38 H12 2.8851 4.7766 -0.4580 H 1 UNK 0.0284 39 H13 1.2001 4.9383 -0.0246 H 1 UNK 0.0284 40 H14 -2.5940 0.4897 -1.3474 H 1 UNK 0.0641 41 H15 1.4485 0.0551 -1.9613 H 1 UNK 0.0621 42 H16 4.3037 0.8298 1.0161 H 1 UNK 0.0621 43 H17 -1.3702 1.4887 2.5403 H 1 UNK 0.0622 44 H18 -1.5403 -0.8476 3.1979 H 1 UNK 0.0655 45 H19 1.4091 -2.2899 -1.3178 H 1 UNK 0.0654 46 H20 4.2691 -1.5144 1.6635 H 1 UNK 0.0654 47 H21 -3.4830 -2.7230 -2.8064 H 1 UNK 0.1255 48 H22 2.0218 -5.2460 0.2381 H 1 UNK 0.0660 49 H23 2.2143 -4.2427 -1.1795 H 1 UNK 0.0660 50 H24 0.9336 -3.9074 -0.0391 H 1 UNK 0.0660 @BOND 1 1 10 1 2 2 23 1 3 2 25 1 4 3 22 1 5 4 24 2 6 5 7 1 7 5 9 1 8 6 18 1 9 6 24 am 10 7 8 1 11 7 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 12 15 ar 16 12 16 ar 17 13 14 ar 18 13 17 ar 19 14 18 ar 20 15 20 ar 21 16 21 ar 22 17 19 ar 23 18 22 ar 24 19 22 ar 25 20 23 ar 26 21 23 ar 27 1 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 11 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 25 50 1 @MOLECULE FDBD00838 64 68 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9976 -0.1963 -0.1721 O.3 1 UNK -0.4608 2 O1 -8.7529 1.1799 -0.6801 O.2 1 UNK -0.2927 3 O2 3.1651 -1.6896 -1.4874 O.2 1 UNK -0.2508 4 C -1.4961 -1.2385 -0.1894 C.3 1 UNK -0.0290 5 C1 -0.4516 -0.1452 0.1096 C.3 1 UNK 0.0081 6 C2 -2.8574 -0.9335 0.4377 C.3 1 UNK -0.0339 7 C3 -3.3868 0.4108 -0.1439 C.3 1 UNK -0.0314 8 C4 -0.9410 1.1657 -0.5181 C.3 1 UNK -0.0437 9 C5 0.7734 -0.7745 -0.5816 C.3 1 UNK 0.1087 10 C6 -0.7758 -2.5311 0.1846 C.3 1 UNK -0.0460 11 C7 -2.3430 1.5500 -0.0121 C.3 1 UNK -0.0488 12 C8 -4.7649 0.7886 0.4807 C.3 1 UNK -0.0160 13 C9 0.6906 -2.2661 -0.2023 C.3 1 UNK -0.0149 14 C10 -3.8738 -2.0513 0.1757 C.3 1 UNK -0.0460 15 C11 -0.1633 0.0816 1.6155 C.3 1 UNK -0.0559 16 C12 -5.2142 -1.7238 0.8240 C.3 1 UNK -0.0308 17 C13 -5.7431 -0.3763 0.3991 C.2 1 UNK -0.0629 18 C14 -5.3298 2.0586 -0.1888 C.3 1 UNK -0.0392 19 C15 -6.7938 2.2910 0.1401 C.3 1 UNK 0.0104 20 C16 -7.0244 -0.2524 0.0177 C.2 1 UNK -0.0197 21 C17 -7.6088 1.0832 -0.2426 C.2 1 UNK 0.1561 22 C18 3.1363 -0.7514 -0.7029 C.2 1 UNK 0.3077 23 C19 4.3490 -0.0250 -0.1672 C.3 1 UNK 0.0489 24 C20 5.6495 -0.5801 -0.7473 C.3 1 UNK -0.0176 25 C21 6.8546 0.1504 -0.2141 C.ar 1 UNK -0.0468 26 C22 7.3278 1.2678 -0.8866 C.ar 1 UNK -0.0586 27 C23 7.4726 -0.3050 0.9416 C.ar 1 UNK -0.0586 28 C24 8.4432 1.9443 -0.3930 C.ar 1 UNK -0.0615 29 C25 8.5880 0.3716 1.4352 C.ar 1 UNK -0.0615 30 C26 9.0733 1.4963 0.7678 C.ar 1 UNK -0.0617 31 H -1.8082 -1.3128 -1.2102 H 1 UNK 0.0310 32 H1 -2.7321 -0.8610 1.4979 H 1 UNK 0.0307 33 H2 -3.5448 0.2719 -1.1930 H 1 UNK 0.0309 34 H3 -0.9757 1.0495 -1.5812 H 1 UNK 0.0272 35 H4 -0.2609 1.9434 -0.2397 H 1 UNK 0.0272 36 H5 0.7554 -0.6127 -1.6391 H 1 UNK 0.0739 37 H6 -1.1706 -3.3594 -0.3658 H 1 UNK 0.0269 38 H7 -0.8899 -2.7816 1.2186 H 1 UNK 0.0269 39 H8 -2.2671 1.8209 1.0202 H 1 UNK 0.0268 40 H9 -2.6848 2.3597 -0.6224 H 1 UNK 0.0268 41 H10 -4.6192 1.0034 1.5187 H 1 UNK 0.0349 42 H11 1.3359 -2.4746 0.6254 H 1 UNK 0.0301 43 H12 0.9986 -2.8920 -1.0136 H 1 UNK 0.0301 44 H13 -3.5010 -2.9676 0.5834 H 1 UNK 0.0271 45 H14 -4.0165 -2.1458 -0.8805 H 1 UNK 0.0271 46 H15 -1.0219 0.5185 2.0812 H 1 UNK 0.0236 47 H16 0.6741 0.7389 1.7233 H 1 UNK 0.0236 48 H17 0.0570 -0.8560 2.0816 H 1 UNK 0.0236 49 H18 -5.0916 -1.7255 1.8870 H 1 UNK 0.0310 50 H19 -5.9189 -2.4653 0.5101 H 1 UNK 0.0310 51 H20 -5.2283 1.9607 -1.2495 H 1 UNK 0.0275 52 H21 -4.7772 2.8950 0.1854 H 1 UNK 0.0275 53 H22 -7.1474 3.1428 -0.4023 H 1 UNK 0.0345 54 H23 -6.8935 2.4617 1.1917 H 1 UNK 0.0345 55 H24 -7.6078 -1.0962 -0.0952 H 1 UNK 0.0652 56 H25 4.3727 -0.1301 0.8974 H 1 UNK 0.0381 57 H26 4.2717 1.0035 -0.4522 H 1 UNK 0.0381 58 H27 5.6254 -0.4782 -1.8122 H 1 UNK 0.0318 59 H28 5.7297 -1.6082 -0.4620 H 1 UNK 0.0318 60 H29 6.8583 1.5958 -1.7451 H 1 UNK 0.0620 61 H30 7.1100 -1.1375 1.4320 H 1 UNK 0.0620 62 H31 8.8023 2.7764 -0.8867 H 1 UNK 0.0618 63 H32 9.0542 0.0401 2.2941 H 1 UNK 0.0618 64 H33 9.8986 1.9969 1.1330 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 22 1 3 2 21 2 4 3 22 2 5 4 5 1 6 4 6 1 7 4 10 1 8 5 8 1 9 5 9 1 10 5 15 1 11 6 7 1 12 6 14 1 13 7 11 1 14 7 12 1 15 8 11 1 16 9 13 1 17 10 13 1 18 12 17 1 19 12 18 1 20 14 16 1 21 16 17 1 22 17 20 2 23 18 19 1 24 19 21 1 25 20 21 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 ar 30 25 27 ar 31 26 28 ar 32 27 29 ar 33 28 30 ar 34 29 30 ar 35 4 31 1 36 6 32 1 37 7 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 18 51 1 56 18 52 1 57 19 53 1 58 19 54 1 59 20 55 1 60 23 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 26 60 1 65 27 61 1 66 28 62 1 67 29 63 1 68 30 64 1 @MOLECULE FDBD00839 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C 22.2074 -8.8825 0.1393 C.ar 1 UNK 0.1500 2 C1 22.3297 -10.2535 0.1300 C.ar 1 UNK 0.1692 3 C2 23.4476 -8.0380 0.0394 C.2 1 UNK 0.2820 4 N 20.9041 -8.5770 0.2437 N.ar 1 UNK -0.3232 5 N1 23.5990 -10.8656 0.0283 N.am 1 UNK -0.2795 6 N2 21.1002 -10.7850 0.2289 N.ar 1 UNK -0.1992 7 N3 24.6168 -8.7229 -0.0531 N.am 1 UNK -0.2622 8 O 23.3596 -6.8208 0.0449 O.2 1 UNK -0.2652 9 C3 20.2312 -9.7495 0.3012 C.ar 1 UNK 0.2032 10 C4 24.7130 -10.0879 -0.0603 C.2 1 UNK 0.3331 11 C5 23.7024 -12.3142 0.0210 C.3 1 UNK 0.0181 12 C6 25.8443 -7.9493 -0.1498 C.3 1 UNK 0.0196 13 Cl 18.4946 -9.8964 0.4492 Cl 1 UNK -0.0428 14 O1 25.8095 -10.6189 -0.1467 O.2 1 UNK -0.2462 15 C7 12.8518 -9.5945 -0.5517 C.3 1 UNK 0.1089 16 C8 11.5467 -10.3145 -0.2292 C.ar 1 UNK -0.0145 17 C9 14.0143 -10.4709 -0.0957 C.ar 1 UNK -0.0145 18 O2 12.8625 -8.2971 0.0593 O.3 1 UNK -0.3621 19 C10 10.8720 -11.0084 -1.2373 C.ar 1 UNK -0.0558 20 C11 11.0248 -10.2820 1.0670 C.ar 1 UNK -0.0558 21 C12 14.8483 -11.0623 -1.0473 C.ar 1 UNK -0.0558 22 C13 14.2469 -10.6849 1.2658 C.ar 1 UNK -0.0558 23 C14 13.9685 -7.5178 -0.4134 C.3 1 UNK 0.0887 24 C15 9.6817 -11.6795 -0.9461 C.ar 1 UNK -0.0614 25 C16 9.8355 -10.9546 1.3590 C.ar 1 UNK -0.0614 26 C17 15.9034 -11.8822 -0.6394 C.ar 1 UNK -0.0614 27 C18 15.3014 -11.5054 1.6745 C.ar 1 UNK -0.0614 28 C19 9.1657 -11.6549 0.3522 C.ar 1 UNK -0.0617 29 C20 16.1228 -12.1127 0.7211 C.ar 1 UNK -0.0617 30 C21 15.2626 -7.8655 0.3525 C.3 1 UNK -0.0084 31 N4 16.4643 -7.5793 -0.4488 N.4 1 UNK 0.2325 32 C22 16.4853 -8.3822 -1.6807 C.3 1 UNK -0.0433 33 C23 16.5623 -6.1477 -0.7707 C.3 1 UNK -0.0433 34 H 20.5133 -7.6738 0.2728 H 1 UNK 0.1684 35 H1 22.7247 -12.7420 0.0986 H 1 UNK 0.0458 36 H2 24.2982 -12.6334 0.8504 H 1 UNK 0.0458 37 H3 24.1604 -12.6345 -0.8914 H 1 UNK 0.0458 38 H4 25.6103 -6.9054 -0.1317 H 1 UNK 0.0458 39 H5 26.3444 -8.1869 -1.0654 H 1 UNK 0.0458 40 H6 26.4814 -8.1864 0.6765 H 1 UNK 0.0458 41 H7 12.9489 -9.4348 -1.6053 H 1 UNK 0.0697 42 H8 11.2528 -11.0251 -2.1963 H 1 UNK 0.0621 43 H9 11.5181 -9.7610 1.8087 H 1 UNK 0.0621 44 H10 14.6851 -10.8935 -2.0522 H 1 UNK 0.0621 45 H11 13.6395 -10.2367 1.9695 H 1 UNK 0.0621 46 H12 13.7489 -6.4798 -0.2748 H 1 UNK 0.0614 47 H13 14.1188 -7.7359 -1.4501 H 1 UNK 0.0614 48 H14 9.1837 -12.1933 -1.6898 H 1 UNK 0.0618 49 H15 9.4522 -10.9342 2.3170 H 1 UNK 0.0618 50 H16 16.5205 -12.3175 -1.3428 H 1 UNK 0.0618 51 H17 15.4735 -11.6628 2.6798 H 1 UNK 0.0618 52 H18 8.2888 -12.1545 0.5678 H 1 UNK 0.0618 53 H19 16.8918 -12.7317 1.0219 H 1 UNK 0.0618 54 H20 15.2503 -8.9066 0.5991 H 1 UNK 0.0837 55 H21 15.2995 -7.2623 1.2355 H 1 UNK 0.0837 56 H22 17.2742 -7.8361 0.1156 H 1 UNK 0.2028 57 H23 15.6417 -8.1267 -2.2874 H 1 UNK 0.0777 58 H24 16.4425 -9.4215 -1.4298 H 1 UNK 0.0777 59 H25 17.3869 -8.1826 -2.2212 H 1 UNK 0.0777 60 H26 15.7204 -5.8570 -1.3637 H 1 UNK 0.0777 61 H27 17.4637 -5.9660 -1.3178 H 1 UNK 0.0777 62 H28 16.5740 -5.5784 0.1352 H 1 UNK 0.0777 @BOND 1 1 2 ar 2 1 3 1 3 1 4 ar 4 2 5 1 5 2 6 ar 6 3 7 am 7 3 8 2 8 4 9 ar 9 5 10 am 10 5 11 1 11 6 9 ar 12 7 10 am 13 7 12 1 14 9 13 1 15 10 14 2 16 15 16 1 17 15 17 1 18 15 18 1 19 16 19 ar 20 16 20 ar 21 17 21 ar 22 17 22 ar 23 18 23 1 24 19 24 ar 25 20 25 ar 26 21 26 ar 27 22 27 ar 28 23 30 1 29 24 28 ar 30 25 28 ar 31 26 29 ar 32 27 29 ar 33 30 31 1 34 31 32 1 35 31 33 1 36 4 34 1 37 11 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 12 40 1 43 15 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 28 52 1 55 29 53 1 56 30 54 1 57 30 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 @MOLECULE FDBD00840 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7417 -0.8546 -0.0167 O.3 1 UNK -0.4535 2 O1 2.2871 -0.0922 1.7652 O.3 1 UNK -0.3730 3 O2 -0.0249 -1.3669 2.1129 O.2 1 UNK -0.2472 4 N -3.9535 -0.3787 -0.6055 N.4 1 UNK 0.2417 5 C -2.8921 -1.4179 -0.9789 C.3 1 UNK 0.0076 6 C1 -1.9770 -1.5112 0.2379 C.3 1 UNK 0.1473 7 C2 -4.1025 -0.5548 0.9020 C.3 1 UNK -0.0269 8 C3 2.1583 -0.9491 -0.4389 C.3 1 UNK 0.0026 9 C4 -2.6894 -0.8113 1.3890 C.3 1 UNK 0.0298 10 C5 1.4395 -0.1220 0.6126 C.3 1 UNK 0.1902 11 C6 3.5458 -0.4143 -0.7797 C.3 1 UNK -0.0467 12 C7 2.4617 -2.3721 0.0191 C.3 1 UNK -0.0467 13 C8 4.2406 -1.5907 -1.4584 C.3 1 UNK -0.0527 14 C9 3.5349 -2.8503 -0.9533 C.3 1 UNK -0.0527 15 C10 -3.4917 1.0313 -0.9574 C.3 1 UNK -0.0414 16 C11 -5.2664 -0.6553 -1.3172 C.3 1 UNK -0.0414 17 C12 0.1593 -0.8534 1.0160 C.2 1 UNK 0.3445 18 C13 1.1474 1.3259 0.2417 C.ar 1 UNK -0.0051 19 C14 1.1936 2.2884 1.2288 C.ar 1 UNK -0.0553 20 C15 0.8463 1.6299 -1.0697 C.ar 1 UNK -0.0553 21 C16 0.9264 3.6146 0.8892 C.ar 1 UNK -0.0614 22 C17 0.5792 2.9563 -1.4092 C.ar 1 UNK -0.0614 23 C18 0.6193 3.9486 -0.4297 C.ar 1 UNK -0.0617 24 H 2.4978 -0.9997 2.0352 H 1 UNK 0.2113 25 H1 -2.3412 -1.0990 -1.8389 H 1 UNK 0.0852 26 H2 -3.3280 -2.3637 -1.2245 H 1 UNK 0.0852 27 H3 -1.7699 -2.5353 0.4688 H 1 UNK 0.0790 28 H4 -4.7377 -1.3863 1.1258 H 1 UNK 0.0816 29 H5 -4.5492 0.2966 1.3715 H 1 UNK 0.0816 30 H6 1.4775 -0.9087 -1.2634 H 1 UNK 0.0337 31 H7 -2.2021 0.1121 1.6230 H 1 UNK 0.0355 32 H8 -2.6802 -1.4055 2.2788 H 1 UNK 0.0355 33 H9 4.0695 -0.1238 0.1070 H 1 UNK 0.0269 34 H10 3.5096 0.4559 -1.4012 H 1 UNK 0.0269 35 H11 1.5884 -2.9870 -0.0454 H 1 UNK 0.0269 36 H12 2.7800 -2.4178 1.0396 H 1 UNK 0.0269 37 H13 5.2767 -1.6137 -1.1922 H 1 UNK 0.0265 38 H14 4.1870 -1.5138 -2.5243 H 1 UNK 0.0265 39 H15 3.0879 -3.3782 -1.7696 H 1 UNK 0.0265 40 H16 4.2217 -3.5200 -0.4793 H 1 UNK 0.0265 41 H17 -2.5665 1.2378 -0.4612 H 1 UNK 0.0778 42 H18 -4.2309 1.7378 -0.6422 H 1 UNK 0.0778 43 H19 -3.3536 1.1077 -2.0157 H 1 UNK 0.0778 44 H20 -5.6008 -1.6431 -1.0776 H 1 UNK 0.0778 45 H21 -5.1230 -0.5739 -2.3744 H 1 UNK 0.0778 46 H22 -6.0003 0.0562 -1.0010 H 1 UNK 0.0778 47 H23 1.4220 2.0316 2.2019 H 1 UNK 0.0621 48 H24 0.8191 0.8888 -1.7873 H 1 UNK 0.0621 49 H25 0.9559 4.3488 1.6139 H 1 UNK 0.0618 50 H26 0.3519 3.2034 -2.3851 H 1 UNK 0.0618 51 H27 0.4217 4.9299 -0.6809 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 17 1 3 2 10 1 4 3 17 2 5 4 5 1 6 4 7 1 7 4 15 1 8 4 16 1 9 5 6 1 10 6 9 1 11 7 9 1 12 8 10 1 13 8 11 1 14 8 12 1 15 10 17 1 16 10 18 1 17 11 13 1 18 12 14 1 19 13 14 1 20 18 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 23 ar 26 2 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 16 45 1 48 16 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 23 51 1 @MOLECULE FDBD00841 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3618 -0.3949 0.9647 O.3 1 UNK -0.3098 2 O1 -0.9463 0.2260 -1.9409 O.3 1 UNK -0.3803 3 O2 -3.2033 2.0267 0.2173 O.3 1 UNK -0.3862 4 O3 -2.9533 -2.6676 0.7122 O.3 1 UNK -0.3924 5 O4 1.6907 2.3204 0.6922 O.2 1 UNK -0.1731 6 N 0.7732 0.2504 0.2444 N.ar 1 UNK -0.0679 7 N1 3.1559 0.6541 0.2143 N.ar 1 UNK 0.0924 8 N2 4.6518 -1.0571 -0.2777 N.pl3 1 UNK -0.2478 9 C -1.2759 1.0989 -0.8668 C.3 1 UNK 0.1723 10 C1 -2.7330 0.8934 -0.5091 C.3 1 UNK 0.1183 11 C2 -0.5826 0.6779 0.4197 C.3 1 UNK 0.2951 12 C3 -2.7020 -0.3072 0.4383 C.3 1 UNK 0.1169 13 C4 -3.0201 -1.6279 -0.2486 C.3 1 UNK 0.0732 14 C5 1.0201 -1.0747 -0.0887 C.ar 1 UNK 0.1814 15 C6 1.8716 1.1372 0.3988 C.ar 1 UNK 0.6205 16 C7 2.2473 -1.5583 -0.2714 C.ar 1 UNK 0.0901 17 C8 3.3677 -0.5973 -0.0988 C.ar 1 UNK 0.3160 18 H -1.4014 0.5180 -2.7462 H 1 UNK 0.2103 19 H1 -3.2294 2.7987 -0.3694 H 1 UNK 0.2100 20 H2 -3.1544 -3.5153 0.2858 H 1 UNK 0.2095 21 H3 5.4139 -0.4433 -0.1699 H 1 UNK 0.2883 22 H4 4.8087 -2.0000 -0.5135 H 1 UNK 0.2883 23 H5 -1.0115 2.0867 -1.1818 H 1 UNK 0.0715 24 H6 -3.3591 0.7537 -1.3654 H 1 UNK 0.0649 25 H7 -0.5243 1.5270 1.0682 H 1 UNK 0.1439 26 H8 -3.4477 -0.1543 1.1902 H 1 UNK 0.0648 27 H9 -4.0037 -1.5879 -0.6680 H 1 UNK 0.0584 28 H10 -2.3150 -1.8102 -1.0325 H 1 UNK 0.0584 29 H11 0.2169 -1.7132 -0.1996 H 1 UNK 0.1375 30 H12 2.4114 -2.5465 -0.5193 H 1 UNK 0.0757 @BOND 1 1 11 1 2 1 12 1 3 2 9 1 4 3 10 1 5 4 13 1 6 5 15 2 7 6 11 1 8 6 14 ar 9 6 15 ar 10 7 15 ar 11 7 17 ar 12 8 17 1 13 9 10 1 14 9 11 1 15 10 12 1 16 12 13 1 17 14 16 ar 18 16 17 ar 19 2 18 1 20 3 19 1 21 4 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 16 30 1 @MOLECULE FDBD00842 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2392 1.9626 0.0548 O.3 1 UNK -0.5033 2 O1 -3.3557 -0.5612 0.3868 O.3 1 UNK -0.5033 3 N 4.4081 0.2624 0.3445 N.4 1 UNK 0.2188 4 C 2.1628 -0.0212 -0.6613 C.3 1 UNK 0.0127 5 C1 0.7040 -0.1603 -0.3850 C.ar 1 UNK -0.0387 6 C2 2.9862 0.1008 0.6289 C.3 1 UNK -0.0313 7 C3 -0.0999 0.9759 -0.2919 C.ar 1 UNK -0.0132 8 C4 0.1434 -1.4267 -0.2187 C.ar 1 UNK -0.0547 9 C5 -1.4642 0.8456 -0.0326 C.ar 1 UNK 0.1585 10 C6 -1.2209 -1.5570 0.0407 C.ar 1 UNK -0.0163 11 C7 -2.0247 -0.4208 0.1336 C.ar 1 UNK 0.1582 12 H -1.8547 2.8096 -0.0581 H 1 UNK 0.2923 13 H1 -3.9029 0.1967 0.4508 H 1 UNK 0.2923 14 H2 4.9235 0.3401 1.2213 H 1 UNK 0.1994 15 H3 4.5502 1.1070 -0.2094 H 1 UNK 0.1994 16 H4 4.7446 -0.5469 -0.1771 H 1 UNK 0.1994 17 H5 2.3195 0.8553 -1.2547 H 1 UNK 0.0365 18 H6 2.4859 -0.9017 -1.1763 H 1 UNK 0.0365 19 H7 2.6435 0.9511 1.1806 H 1 UNK 0.0816 20 H8 2.8578 -0.7984 1.1945 H 1 UNK 0.0816 21 H9 0.3148 1.9129 -0.4149 H 1 UNK 0.0658 22 H10 0.7381 -2.2673 -0.2876 H 1 UNK 0.0621 23 H11 -1.6356 -2.4940 0.1639 H 1 UNK 0.0655 @BOND 1 1 9 1 2 2 11 1 3 3 6 1 4 4 5 1 5 4 6 1 6 5 7 ar 7 5 8 ar 8 7 9 ar 9 8 10 ar 10 9 11 ar 11 10 11 ar 12 1 12 1 13 2 13 1 14 3 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 10 23 1 @MOLECULE FDBD00843 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6626 0.3976 -0.5173 O.3 1 UNK -0.4114 2 O1 -1.6859 -0.7248 1.5073 O.2 1 UNK -0.2258 3 N 3.2616 -1.3728 0.0957 N.4 1 UNK 0.2361 4 N1 -3.4814 -0.9374 0.0442 N.am 1 UNK -0.2704 5 C 3.2053 -0.0324 -0.5166 C.3 1 UNK 0.0017 6 C1 1.9643 0.7099 -0.1521 C.ar 1 UNK 0.0034 7 C2 3.3779 -0.1928 -2.0381 C.3 1 UNK -0.0172 8 C3 0.7161 0.2003 -0.5097 C.ar 1 UNK -0.0107 9 C4 2.0520 1.9138 0.5470 C.ar 1 UNK -0.0530 10 C5 3.2254 -1.2593 1.5490 C.3 1 UNK -0.0428 11 C6 4.4644 -2.0714 -0.3426 C.3 1 UNK -0.0428 12 C7 -0.4108 0.9083 -0.1586 C.ar 1 UNK 0.1337 13 C8 0.8914 2.6080 0.8883 C.ar 1 UNK -0.0578 14 C9 -0.3568 2.0985 0.5306 C.ar 1 UNK -0.0192 15 C10 -4.1215 -0.5999 -1.2231 C.3 1 UNK 0.0147 16 C11 -2.2315 -0.4480 0.4396 C.2 1 UNK 0.4079 17 C12 -4.2250 -1.8353 0.9162 C.3 1 UNK 0.0063 18 C13 -4.9829 0.6376 -1.0599 C.3 1 UNK -0.0492 19 H 2.4502 -1.9136 -0.2035 H 1 UNK 0.2034 20 H1 4.0021 0.5698 -0.1326 H 1 UNK 0.0901 21 H2 2.5827 -0.7946 -2.4258 H 1 UNK 0.0288 22 H3 4.3156 -0.6658 -2.2428 H 1 UNK 0.0288 23 H4 3.3554 0.7706 -2.5031 H 1 UNK 0.0288 24 H5 0.6391 -0.6894 -1.0269 H 1 UNK 0.0659 25 H6 2.9755 2.2908 0.8117 H 1 UNK 0.0622 26 H7 4.0700 -0.6941 1.8838 H 1 UNK 0.0778 27 H8 3.2551 -2.2365 1.9839 H 1 UNK 0.0778 28 H9 2.3245 -0.7640 1.8457 H 1 UNK 0.0778 29 H10 5.3287 -1.5191 -0.0378 H 1 UNK 0.0778 30 H11 4.4562 -2.1612 -1.4088 H 1 UNK 0.0778 31 H12 4.4908 -3.0464 0.0973 H 1 UNK 0.0778 32 H13 0.9562 3.4987 1.4055 H 1 UNK 0.0619 33 H14 -1.2222 2.6036 0.7777 H 1 UNK 0.0654 34 H15 -4.7343 -1.4183 -1.5388 H 1 UNK 0.0463 35 H16 -3.3661 -0.4061 -1.9557 H 1 UNK 0.0463 36 H17 -5.1499 -2.1016 0.4487 H 1 UNK 0.0429 37 H18 -4.4236 -1.3456 1.8466 H 1 UNK 0.0429 38 H19 -3.6480 -2.7186 1.0942 H 1 UNK 0.0429 39 H20 -5.7409 0.4506 -0.3282 H 1 UNK 0.0245 40 H21 -5.4423 0.8784 -1.9958 H 1 UNK 0.0245 41 H22 -4.3733 1.4569 -0.7406 H 1 UNK 0.0245 @BOND 1 1 12 1 2 1 16 1 3 2 16 2 4 3 5 1 5 3 10 1 6 3 11 1 7 4 15 1 8 4 16 am 9 4 17 1 10 5 6 1 11 5 7 1 12 6 8 ar 13 6 9 ar 14 8 12 ar 15 9 13 ar 16 12 14 ar 17 13 14 ar 18 15 18 1 19 3 19 1 20 5 20 1 21 7 21 1 22 7 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 32 13 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 17 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 @MOLECULE FDBD00844 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.0126 -1.1769 0.7793 O.2 1 UNK -0.2968 2 O1 -5.2843 -0.5234 1.3505 O.2 1 UNK -0.2879 3 C 2.0366 0.5812 0.4328 C.3 1 UNK -0.0251 4 C1 0.6659 0.7138 -0.2354 C.3 1 UNK -0.0294 5 C2 2.8566 -0.5751 -0.1741 C.3 1 UNK 0.0293 6 C3 -0.1316 -0.6154 0.0083 C.3 1 UNK -0.0247 7 C4 2.1322 -1.8776 0.1468 C.3 1 UNK -0.0404 8 C5 0.6964 -1.8646 -0.4114 C.3 1 UNK -0.0480 9 C6 -1.5796 -0.5445 -0.6098 C.3 1 UNK 0.0147 10 C7 3.0010 1.7622 0.4349 C.3 1 UNK -0.0424 11 C8 -0.1153 1.9230 0.3015 C.3 1 UNK -0.0245 12 C9 4.1626 -0.3247 0.5583 C.2 1 UNK 0.1395 13 C10 4.3025 1.1352 0.9563 C.3 1 UNK 0.0067 14 C11 3.1691 -0.4642 -1.6779 C.3 1 UNK -0.0526 15 C12 -2.2686 0.7250 -0.0888 C.2 1 UNK -0.0312 16 C13 -1.5149 1.9653 -0.2516 C.2 1 UNK -0.0500 17 C14 -1.5590 -0.4979 -2.1566 C.3 1 UNK -0.0518 18 C15 -2.3737 -1.7901 -0.2415 C.2 1 UNK -0.0699 19 C16 -3.4523 0.7249 0.5465 C.2 1 UNK -0.0107 20 C17 -3.5517 -1.7959 0.3900 C.2 1 UNK -0.0180 21 C18 -2.0170 3.0511 -0.8601 C.2 1 UNK -0.0952 22 C19 -4.1873 -0.5314 0.8020 C.2 1 UNK 0.1790 23 H 1.7092 0.4456 1.4424 H 1 UNK 0.0313 24 H1 0.8009 0.8773 -1.2842 H 1 UNK 0.0310 25 H2 -0.2880 -0.7306 1.0605 H 1 UNK 0.0315 26 H3 2.0934 -2.0036 1.2086 H 1 UNK 0.0275 27 H4 2.6668 -2.6852 -0.3080 H 1 UNK 0.0275 28 H5 0.7500 -1.8900 -1.4798 H 1 UNK 0.0269 29 H6 0.1972 -2.7193 -0.0049 H 1 UNK 0.0269 30 H7 2.6587 2.5386 1.0868 H 1 UNK 0.0272 31 H8 3.1073 2.2250 -0.5240 H 1 UNK 0.0272 32 H9 0.3965 2.8199 0.0213 H 1 UNK 0.0316 33 H10 -0.1775 1.8367 1.3662 H 1 UNK 0.0316 34 H11 4.3804 1.2384 2.0185 H 1 UNK 0.0342 35 H12 5.1818 1.5979 0.5593 H 1 UNK 0.0342 36 H13 2.2754 -0.6337 -2.2413 H 1 UNK 0.0239 37 H14 3.9030 -1.1958 -1.9446 H 1 UNK 0.0239 38 H15 3.5461 0.5139 -1.8927 H 1 UNK 0.0239 39 H16 -1.0110 0.3623 -2.4802 H 1 UNK 0.0241 40 H17 -2.5619 -0.4413 -2.5251 H 1 UNK 0.0241 41 H18 -1.0898 -1.3824 -2.5339 H 1 UNK 0.0241 42 H19 -1.9698 -2.7038 -0.5003 H 1 UNK 0.0582 43 H20 -3.8565 1.6203 0.8625 H 1 UNK 0.0659 44 H21 -4.0202 -2.6932 0.5908 H 1 UNK 0.0653 45 H22 -1.4431 3.9041 -0.9498 H 1 UNK 0.0538 46 H23 -2.9770 3.0330 -1.2383 H 1 UNK 0.0538 @BOND 1 1 12 2 2 2 22 2 3 3 4 1 4 3 5 1 5 3 10 1 6 4 6 1 7 4 11 1 8 5 7 1 9 5 12 1 10 5 14 1 11 6 8 1 12 6 9 1 13 7 8 1 14 9 15 1 15 9 17 1 16 9 18 1 17 10 13 1 18 11 16 1 19 12 13 1 20 15 16 1 21 15 19 2 22 16 21 2 23 18 20 2 24 19 22 1 25 20 22 1 26 3 23 1 27 4 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 14 38 1 42 17 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 21 46 1 @MOLECULE FDBD00845 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1008 -0.8497 -0.4577 O.2 1 UNK -0.4391 2 O1 6.1955 0.1563 1.3706 O.co2 1 UNK -0.5498 3 O2 5.9584 0.2506 -0.8883 O.co2 1 UNK -0.5498 4 N 0.9204 1.4043 -0.4187 N.ar 1 UNK -0.2127 5 C -0.2053 -0.5331 -0.2366 C.ar 1 UNK 0.1630 6 C1 -0.3050 0.8320 -0.2142 C.ar 1 UNK 0.1172 7 C2 1.7103 0.3634 -0.5557 C.ar 1 UNK 0.1971 8 C3 3.1604 0.3385 -0.8005 C.3 1 UNK 0.0290 9 C4 -1.1016 -1.6435 -0.0904 C.ar 1 UNK 0.0195 10 C5 -1.5129 1.5810 -0.0082 C.ar 1 UNK 0.0041 11 C6 3.9839 0.3234 0.4997 C.3 1 UNK -0.0048 12 C7 -2.4408 -1.5252 -0.4773 C.ar 1 UNK -0.0510 13 C8 -0.6444 -2.8542 0.4412 C.ar 1 UNK -0.0510 14 C9 -1.8994 1.9398 1.2831 C.ar 1 UNK -0.0524 15 C10 -2.3000 1.9490 -1.0994 C.ar 1 UNK -0.0524 16 C11 -3.3123 -2.6048 -0.3344 C.ar 1 UNK -0.0611 17 C12 -1.5159 -3.9338 0.5839 C.ar 1 UNK -0.0611 18 C13 -3.0729 2.6670 1.4831 C.ar 1 UNK -0.0611 19 C14 -3.4734 2.6763 -0.8994 C.ar 1 UNK -0.0611 20 C15 5.4640 0.2364 0.2313 C.2 1 UNK 0.0422 21 C16 -2.8499 -3.8092 0.1960 C.ar 1 UNK -0.0617 22 C17 -3.8598 3.0353 0.3919 C.ar 1 UNK -0.0617 23 H 3.4271 1.2080 -1.3641 H 1 UNK 0.0363 24 H1 3.3821 -0.5627 -1.3331 H 1 UNK 0.0363 25 H2 3.6890 -0.5222 1.0852 H 1 UNK 0.0329 26 H3 3.7963 1.2396 1.0196 H 1 UNK 0.0329 27 H4 -2.7854 -0.6353 -0.8701 H 1 UNK 0.0625 28 H5 0.3421 -2.9489 0.7290 H 1 UNK 0.0625 29 H6 -1.3172 1.6673 2.0905 H 1 UNK 0.0624 30 H7 -2.0142 1.6832 -2.0547 H 1 UNK 0.0624 31 H8 -4.2994 -2.5125 -0.6211 H 1 UNK 0.0618 32 H9 -1.1737 -4.8248 0.9765 H 1 UNK 0.0618 33 H10 -3.3589 2.9325 2.4385 H 1 UNK 0.0618 34 H11 -4.0556 2.9487 -1.7068 H 1 UNK 0.0618 35 H12 -3.4947 -4.6080 0.3014 H 1 UNK 0.0618 36 H13 -4.7279 3.5734 0.5399 H 1 UNK 0.0618 @BOND 1 1 5 ar 2 1 7 ar 3 2 20 ar 4 3 20 ar 5 4 6 ar 6 4 7 ar 7 5 6 ar 8 5 9 1 9 6 10 1 10 7 8 1 11 8 11 1 12 9 12 ar 13 9 13 ar 14 10 14 ar 15 10 15 ar 16 11 20 1 17 12 16 ar 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 21 ar 22 17 21 ar 23 18 22 ar 24 19 22 ar 25 8 23 1 26 8 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 21 35 1 38 22 36 1 @MOLECULE FDBD00846 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9398 0.7481 -0.0088 O.3 1 UNK -0.4679 2 O1 -2.0482 1.3699 0.0050 O.2 1 UNK -0.2918 3 O2 2.1477 -1.4185 0.0033 O.2 1 UNK -0.2509 4 N -4.3370 -0.0398 -0.0174 N.4 1 UNK 0.2239 5 C -0.5472 -0.5208 0.0225 C.3 1 UNK 0.0212 6 C1 0.6125 0.4713 0.0237 C.3 1 UNK 0.0518 7 C2 -1.9171 0.1467 0.0018 C.2 1 UNK 0.1778 8 C3 -3.0990 -0.8053 -0.0122 C.3 1 UNK 0.0242 9 C4 1.9644 -0.2090 0.0025 C.2 1 UNK 0.3072 10 C5 4.2842 0.2574 -0.0205 C.3 1 UNK 0.0817 11 H -5.1319 -0.6789 -0.0268 H 1 UNK 0.1998 12 H1 -4.3671 0.5524 -0.8473 H 1 UNK 0.1998 13 H2 -4.3796 0.5435 0.8183 H 1 UNK 0.1998 14 H3 -0.4777 -1.1244 0.9033 H 1 UNK 0.0349 15 H4 -0.4654 -1.1001 -0.8734 H 1 UNK 0.0349 16 H5 0.5464 1.0738 0.9055 H 1 UNK 0.0382 17 H6 0.5338 1.0609 -0.8657 H 1 UNK 0.0382 18 H7 -3.0541 -1.4172 -0.8888 H 1 UNK 0.0894 19 H8 -3.0672 -1.4271 0.8580 H 1 UNK 0.0894 20 H9 4.9651 1.0828 -0.0287 H 1 UNK 0.0661 21 H10 4.4380 -0.3406 -0.8944 H 1 UNK 0.0661 22 H11 4.4546 -0.3368 0.8528 H 1 UNK 0.0661 @BOND 1 1 9 1 2 1 10 1 3 2 7 2 4 3 9 2 5 4 8 1 6 5 6 1 7 5 7 1 8 6 9 1 9 7 8 1 10 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 8 18 1 18 8 19 1 19 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBD00847 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3031 0.3792 -1.6099 S.3 1 UNK 0.0071 2 O -2.4400 -1.8923 -1.2402 O.2 1 UNK -0.3948 3 O1 -4.0960 -1.7222 0.1910 O.2 1 UNK -0.1283 4 N -1.5345 1.9027 0.2762 N.4 1 UNK -0.1763 5 N1 2.8464 1.1503 -0.9043 N.4 1 UNK -0.2399 6 N2 -3.2828 0.7329 0.9880 N.4 1 UNK -0.2836 7 N3 0.5357 -1.5203 0.1226 N.3 1 UNK -0.2241 8 N4 4.2709 0.0937 0.4460 N.4 1 UNK -0.2274 9 N5 -3.0629 -1.2410 -0.3546 N.4 1 UNK 0.0306 10 N6 2.7516 -1.6762 1.1312 N.3 1 UNK -0.1936 11 C -1.5468 0.7425 -0.3987 C.3 1 UNK 0.2974 12 C1 2.1576 0.0841 -0.3999 C.3 1 UNK 0.2253 13 C2 0.8755 -0.4037 -0.5598 C.3 1 UNK 0.1608 14 C3 -2.6030 0.0276 0.0265 C.3 1 UNK 0.2723 15 C4 -2.6133 1.8570 1.1147 C.3 1 UNK 0.2477 16 C5 3.0630 -0.5562 0.4355 C.3 1 UNK 0.2714 17 C6 -0.6065 3.0078 0.1901 C.3 1 UNK 0.1430 18 C7 4.1068 1.1139 -0.3689 C.3 1 UNK 0.2445 19 C8 1.4812 -2.0798 0.9146 C.3 1 UNK 0.1218 20 H -2.7434 -2.7404 -1.4983 H 1 UNK 0.3293 21 H1 2.5007 1.8214 -1.5363 H 1 UNK 0.3109 22 H2 -4.0929 0.4577 1.4751 H 1 UNK 0.1727 23 H3 5.0805 -0.1491 0.9508 H 1 UNK 0.3123 24 H4 -2.8708 2.6133 1.7679 H 1 UNK 0.1599 25 H5 0.1425 2.7883 -0.5418 H 1 UNK 0.0994 26 H6 -0.1417 3.1583 1.1421 H 1 UNK 0.0994 27 H7 -1.1334 3.8948 -0.0937 H 1 UNK 0.0994 28 H8 4.8424 1.8063 -0.5801 H 1 UNK 0.1582 29 H9 1.1913 -2.9306 1.4217 H 1 UNK 0.1049 @BOND 1 1 11 1 2 1 13 1 3 2 9 1 4 3 9 2 5 4 11 1 6 4 15 1 7 4 17 1 8 5 12 1 9 5 18 1 10 6 14 1 11 6 15 1 12 7 13 1 13 7 19 1 14 8 16 1 15 8 18 1 16 9 14 1 17 10 16 1 18 10 19 1 19 11 14 1 20 12 13 1 21 12 16 1 22 2 20 1 23 5 21 1 24 6 22 1 25 8 23 1 26 15 24 1 27 17 25 1 28 17 26 1 29 17 27 1 30 18 28 1 31 19 29 1 @MOLECULE FDBD00848 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6873 -1.6258 -0.1083 O.3 1 UNK -0.3399 2 O1 3.0909 -0.2523 -0.7640 O.3 1 UNK -0.3347 3 O2 0.0292 -1.6365 -2.3674 O.3 1 UNK -0.3405 4 O3 -3.2602 -0.4652 -1.5445 O.3 1 UNK -0.3377 5 O4 1.1014 -4.4369 0.4722 O.3 1 UNK -0.3835 6 O5 3.4890 1.5281 0.7137 O.3 1 UNK -0.3351 7 O6 -3.4599 0.6107 0.5379 O.3 1 UNK -0.3351 8 O7 -2.3961 -3.0607 -1.3061 O.3 1 UNK -0.3841 9 O8 1.0095 3.5089 -0.9714 O.3 1 UNK -0.3834 10 O9 4.4798 4.2029 -0.2159 O.3 1 UNK -0.3862 11 O10 -6.3329 -1.3596 1.2973 O.3 1 UNK -0.3834 12 O11 0.0102 0.2805 -4.4365 O.3 1 UNK -0.3924 13 O12 -5.7796 2.2473 1.2883 O.3 1 UNK -0.3862 14 N 5.2881 -0.7104 1.0774 N.4 1 UNK 0.2228 15 N1 3.2338 -4.9543 2.3523 N.4 1 UNK 0.2228 16 N2 4.1577 1.9688 -2.1306 N.4 1 UNK 0.2263 17 N3 -5.6467 1.0334 -1.4125 N.4 1 UNK 0.2263 18 N4 1.5327 4.0299 2.6444 N.4 1 UNK 0.2204 19 N5 -1.9271 1.3555 2.7548 N.4 1 UNK 0.2204 20 C 1.9718 -2.2525 -0.0389 C.3 1 UNK 0.1242 21 C1 2.9937 -1.1711 0.3282 C.3 1 UNK 0.1330 22 C2 4.3782 -1.7641 0.6209 C.3 1 UNK 0.0104 23 C3 1.9186 -3.3850 0.9930 C.3 1 UNK 0.1264 24 C4 3.3128 -3.9582 1.2801 C.3 1 UNK 0.0100 25 C5 4.2970 -2.8585 1.6885 C.3 1 UNK 0.0381 26 C6 -0.1409 -2.2571 -1.0775 C.3 1 UNK 0.1885 27 C7 -1.8846 -0.7087 -1.3418 C.3 1 UNK 0.1207 28 C8 -1.5994 -2.0499 -0.6965 C.3 1 UNK 0.1345 29 C9 -1.1281 -0.8314 -2.6544 C.3 1 UNK 0.1135 30 C10 2.6899 1.0603 -0.3715 C.3 1 UNK 0.2061 31 C11 2.7984 2.0021 -1.5801 C.3 1 UNK 0.0568 32 C12 2.4208 3.4350 -1.1735 C.3 1 UNK 0.1305 33 C13 -3.9780 -0.4126 -0.3135 C.3 1 UNK 0.2059 34 C14 3.1240 3.8868 0.1121 C.3 1 UNK 0.1176 35 C15 3.1272 2.8187 1.2200 C.3 1 UNK 0.1296 36 C16 -5.4706 -0.1762 -0.6022 C.3 1 UNK 0.0568 37 C17 -6.2554 -0.0568 0.7147 C.3 1 UNK 0.1305 38 C18 -0.6920 0.5063 -3.2252 C.3 1 UNK 0.0730 39 C19 -5.5837 0.8999 1.7109 C.3 1 UNK 0.1176 40 C20 -4.0780 0.6107 1.8309 C.3 1 UNK 0.1296 41 C21 1.8228 2.7518 2.0122 C.3 1 UNK -0.0058 42 C22 -3.3517 1.6462 2.6825 C.3 1 UNK -0.0058 43 H 0.2139 -4.0938 0.2839 H 1 UNK 0.2102 44 H1 -2.2086 -3.9159 -0.8885 H 1 UNK 0.2101 45 H2 0.5520 3.2253 -1.7784 H 1 UNK 0.2102 46 H3 4.4950 4.8761 -0.9141 H 1 UNK 0.2100 47 H4 -6.7565 -1.9686 0.6723 H 1 UNK 0.2102 48 H5 0.2933 1.1301 -4.8093 H 1 UNK 0.2095 49 H6 -6.7297 2.4277 1.2132 H 1 UNK 0.2100 50 H7 5.3447 0.0207 0.3684 H 1 UNK 0.1998 51 H8 6.2154 -1.1058 1.2328 H 1 UNK 0.1998 52 H9 4.9377 -0.3126 1.9488 H 1 UNK 0.1998 53 H10 2.5792 -5.6897 2.0856 H 1 UNK 0.1998 54 H11 2.9107 -4.5061 3.2097 H 1 UNK 0.1998 55 H12 4.1565 -5.3604 2.5078 H 1 UNK 0.1998 56 H13 4.3939 1.0126 -2.3956 H 1 UNK 0.2000 57 H14 4.8178 2.2994 -1.4268 H 1 UNK 0.2000 58 H15 4.2066 2.5713 -2.9522 H 1 UNK 0.2000 59 H16 -5.1212 0.9399 -2.2817 H 1 UNK 0.2000 60 H17 -5.3051 1.8427 -0.8940 H 1 UNK 0.2000 61 H18 -6.6363 1.1590 -1.6254 H 1 UNK 0.2000 62 H19 0.6591 3.9605 3.1663 H 1 UNK 0.1995 63 H20 1.4447 4.7511 1.9285 H 1 UNK 0.1995 64 H21 2.2909 4.2739 3.2815 H 1 UNK 0.1995 65 H22 -1.4649 2.0608 3.3286 H 1 UNK 0.1995 66 H23 -1.5296 1.3674 1.8155 H 1 UNK 0.1995 67 H24 -1.7887 0.4346 3.1709 H 1 UNK 0.1995 68 H25 2.2586 -2.6899 -0.9724 H 1 UNK 0.0653 69 H26 2.6613 -0.6783 1.2179 H 1 UNK 0.0681 70 H27 4.7484 -2.1969 -0.2849 H 1 UNK 0.0878 71 H28 1.5203 -2.9884 1.9035 H 1 UNK 0.0677 72 H29 3.6675 -4.4154 0.3801 H 1 UNK 0.0878 73 H30 3.9715 -2.4235 2.6103 H 1 UNK 0.0377 74 H31 5.2671 -3.2961 1.7998 H 1 UNK 0.0377 75 H32 0.1240 -3.2931 -1.1153 H 1 UNK 0.0938 76 H33 -1.5833 0.1194 -0.7349 H 1 UNK 0.0651 77 H34 -1.8000 -2.0871 0.3539 H 1 UNK 0.0671 78 H35 -1.7679 -1.2646 -3.3946 H 1 UNK 0.0647 79 H36 1.6741 1.0363 -0.0361 H 1 UNK 0.0970 80 H37 2.1167 1.6707 -2.3354 H 1 UNK 0.0927 81 H38 2.7352 4.0832 -1.9646 H 1 UNK 0.0679 82 H39 -3.8614 -1.3461 0.1962 H 1 UNK 0.0970 83 H40 2.5850 4.7288 0.4935 H 1 UNK 0.0649 84 H41 3.8806 3.1314 1.9125 H 1 UNK 0.0678 85 H42 -5.8500 -1.0126 -1.1512 H 1 UNK 0.0927 86 H43 -7.2249 0.3406 0.4979 H 1 UNK 0.0679 87 H44 -1.5523 1.1132 -3.4162 H 1 UNK 0.0584 88 H45 -0.0575 1.0098 -2.5261 H 1 UNK 0.0584 89 H46 -6.0315 0.7513 2.6713 H 1 UNK 0.0649 90 H47 -3.9989 -0.3489 2.2976 H 1 UNK 0.0678 91 H48 1.0224 2.4997 1.3484 H 1 UNK 0.0840 92 H49 1.9241 2.0084 2.7751 H 1 UNK 0.0840 93 H50 -3.4897 2.6147 2.2491 H 1 UNK 0.0840 94 H51 -3.7562 1.6177 3.6727 H 1 UNK 0.0840 @BOND 1 1 20 1 2 1 26 1 3 2 21 1 4 2 30 1 5 3 26 1 6 3 29 1 7 4 27 1 8 4 33 1 9 5 23 1 10 6 30 1 11 6 35 1 12 7 33 1 13 7 40 1 14 8 28 1 15 9 32 1 16 10 34 1 17 11 37 1 18 12 38 1 19 13 39 1 20 14 22 1 21 15 24 1 22 16 31 1 23 17 36 1 24 18 41 1 25 19 42 1 26 20 21 1 27 20 23 1 28 21 22 1 29 22 25 1 30 23 24 1 31 24 25 1 32 26 28 1 33 27 28 1 34 27 29 1 35 29 38 1 36 30 31 1 37 31 32 1 38 32 34 1 39 33 36 1 40 34 35 1 41 35 41 1 42 36 37 1 43 37 39 1 44 39 40 1 45 40 42 1 46 5 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 14 51 1 55 14 52 1 56 15 53 1 57 15 54 1 58 15 55 1 59 16 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 17 60 1 64 17 61 1 65 18 62 1 66 18 63 1 67 18 64 1 68 19 65 1 69 19 66 1 70 19 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 23 71 1 75 24 72 1 76 25 73 1 77 25 74 1 78 26 75 1 79 27 76 1 80 28 77 1 81 29 78 1 82 30 79 1 83 31 80 1 84 32 81 1 85 33 82 1 86 34 83 1 87 35 84 1 88 36 85 1 89 37 86 1 90 38 87 1 91 38 88 1 92 39 89 1 93 40 90 1 94 41 91 1 95 41 92 1 96 42 93 1 97 42 94 1 @MOLECULE FDBD00849 66 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.6423 -11.4398 -0.0482 C.3 1 UNK 0.0000 2 C1 13.6269 -10.8485 0.9770 C.3 1 UNK 0.0000 3 C2 11.2207 -10.9179 0.2483 C.3 1 UNK 0.0000 4 C3 13.5103 -9.3071 0.9303 C.3 1 UNK 0.0000 5 O 14.9431 -11.2602 0.5757 O.3 1 UNK 0.0000 6 C4 11.2763 -9.3764 0.1818 C.3 1 UNK 0.0000 7 O1 10.2862 -11.4429 -0.7091 O.3 1 UNK 0.0000 8 O2 12.1674 -8.8743 1.1841 O.3 1 UNK 0.0000 9 S 14.5638 -8.5203 2.1860 S.3 1 UNK 0.0000 10 C5 9.8880 -8.7397 0.3756 C.3 1 UNK 0.0000 11 Au 15.7811 -7.5884 0.2293 Au 1 UNK 0.0000 12 O3 12.6803 -12.8708 0.0567 O.3 1 UNK 0.0000 13 O4 9.9702 -7.3351 0.0980 O.3 1 UNK 0.0000 14 C6 8.7981 -6.7006 0.2393 C.2 1 UNK 0.0000 15 O5 8.7211 -5.5000 0.0337 O.2 1 UNK 0.0000 16 C7 7.5767 -7.4787 0.6539 C.3 1 UNK 0.0000 17 C8 9.0416 -11.5218 -0.2251 C.2 1 UNK 0.0000 18 C9 8.0111 -12.0096 -1.2022 C.3 1 UNK 0.0000 19 O6 8.7345 -11.2350 0.9219 O.2 1 UNK 0.0000 20 C10 12.3751 -13.5007 -1.0851 C.2 1 UNK 0.0000 21 C11 12.1617 -12.7039 -2.3453 C.3 1 UNK 0.0000 22 O7 12.2837 -14.7172 -1.1044 O.2 1 UNK 0.0000 23 P 15.5303 -7.4017 -1.1879 P.3 1 UNK 0.0000 24 C12 15.5572 -9.2186 -1.3988 C.3 1 UNK 0.0000 25 C13 13.8287 -6.8579 -0.7940 C.3 1 UNK 0.0000 26 C14 16.6366 -6.9176 0.1861 C.3 1 UNK 0.0000 27 C15 16.9618 -9.7693 -1.7059 C.3 1 UNK 0.0000 28 C16 18.0962 -7.3403 -0.0603 C.3 1 UNK 0.0000 29 C17 12.8021 -7.4194 -1.7939 C.3 1 UNK 0.0000 30 C18 15.7896 -11.3811 1.6028 C.2 1 UNK 0.0000 31 C19 17.2031 -11.7068 1.2160 C.3 1 UNK 0.0000 32 O8 15.4725 -11.2529 2.7755 O.2 1 UNK 0.0000 33 H 12.9144 -11.1470 -1.0408 H 1 UNK 0.0000 34 H1 13.4212 -11.1813 1.9729 H 1 UNK 0.0000 35 H2 10.8911 -11.2345 1.2158 H 1 UNK 0.0000 36 H3 13.8191 -9.0201 -0.0531 H 1 UNK 0.0000 37 H4 11.6303 -9.1135 -0.7931 H 1 UNK 0.0000 38 H5 9.5647 -8.8866 1.3849 H 1 UNK 0.0000 39 H6 9.1866 -9.1972 -0.2905 H 1 UNK 0.0000 40 H7 7.8376 -8.5078 0.7870 H 1 UNK 0.0000 41 H8 6.8267 -7.3961 -0.1048 H 1 UNK 0.0000 42 H9 7.1982 -7.0848 1.5740 H 1 UNK 0.0000 43 H10 8.4778 -12.2050 -2.1450 H 1 UNK 0.0000 44 H11 7.2554 -11.2623 -1.3264 H 1 UNK 0.0000 45 H12 7.5657 -12.9091 -0.8315 H 1 UNK 0.0000 46 H13 12.2820 -11.6621 -2.1332 H 1 UNK 0.0000 47 H14 11.1737 -12.8807 -2.7160 H 1 UNK 0.0000 48 H15 12.8779 -13.0029 -3.0819 H 1 UNK 0.0000 49 H16 14.9055 -9.4775 -2.2070 H 1 UNK 0.0000 50 H17 15.2392 -9.6523 -0.4738 H 1 UNK 0.0000 51 H18 13.7914 -5.7889 -0.8232 H 1 UNK 0.0000 52 H19 13.5795 -7.2255 0.1795 H 1 UNK 0.0000 53 H20 16.2912 -7.3826 1.0858 H 1 UNK 0.0000 54 H21 16.6141 -5.8506 0.2632 H 1 UNK 0.0000 55 H22 17.3134 -9.3556 -2.6279 H 1 UNK 0.0000 56 H23 16.9170 -10.8353 -1.7874 H 1 UNK 0.0000 57 H24 17.6312 -9.4998 -0.9158 H 1 UNK 0.0000 58 H25 18.1500 -8.4058 -0.1420 H 1 UNK 0.0000 59 H26 18.7048 -7.0141 0.7570 H 1 UNK 0.0000 60 H27 18.4483 -6.8948 -0.9672 H 1 UNK 0.0000 61 H28 13.0310 -7.0648 -2.7771 H 1 UNK 0.0000 62 H29 11.8206 -7.0952 -1.5173 H 1 UNK 0.0000 63 H30 12.8409 -8.4886 -1.7824 H 1 UNK 0.0000 64 H31 17.2743 -11.7763 0.1506 H 1 UNK 0.0000 65 H32 17.4866 -12.6409 1.6541 H 1 UNK 0.0000 66 H33 17.8559 -10.9353 1.5675 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 12 1 4 2 4 1 5 2 5 1 6 3 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 30 1 11 6 8 1 12 6 10 1 13 7 17 1 14 9 11 1 15 10 13 1 16 11 23 2 17 12 20 1 18 13 14 1 19 14 15 2 20 14 16 1 21 17 18 1 22 17 19 2 23 20 21 1 24 20 22 2 25 23 24 1 26 23 25 1 27 23 26 1 28 24 27 1 29 25 29 1 30 26 28 1 31 30 31 1 32 30 32 2 33 1 33 1 34 2 34 1 35 3 35 1 36 4 36 1 37 6 37 1 38 10 38 1 39 10 39 1 40 16 40 1 41 16 41 1 42 16 42 1 43 18 43 1 44 18 44 1 45 18 45 1 46 21 46 1 47 21 47 1 48 21 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 26 53 1 54 26 54 1 55 27 55 1 56 27 56 1 57 27 57 1 58 28 58 1 59 28 59 1 60 28 60 1 61 29 61 1 62 29 62 1 63 29 63 1 64 31 64 1 65 31 65 1 66 31 66 1 @MOLECULE FDBD00850 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3571 1.7533 -0.2688 O.co2 1 UNK -0.5498 2 O1 3.0687 -0.2795 0.4674 O.co2 1 UNK -0.5498 3 N 0.4600 -2.4489 0.4608 N.4 1 UNK 0.2189 4 C -0.1454 -0.1812 -0.2028 C.3 1 UNK 0.0157 5 C1 -1.2856 -0.6919 -1.1130 C.3 1 UNK -0.0422 6 C2 -0.4938 1.2246 0.3371 C.3 1 UNK -0.0422 7 C3 -2.6657 -0.6125 -0.4607 C.3 1 UNK -0.0524 8 C4 -1.8753 1.3007 0.9870 C.3 1 UNK -0.0524 9 C5 -2.9666 0.7912 0.0524 C.3 1 UNK -0.0530 10 C6 1.1522 -0.0927 -1.0279 C.3 1 UNK -0.0027 11 C7 0.0992 -1.1622 0.9600 C.3 1 UNK -0.0293 12 C8 2.2952 0.3991 -0.1915 C.2 1 UNK 0.0425 13 H 0.6180 -3.0848 1.2425 H 1 UNK 0.1994 14 H1 1.3133 -2.3718 -0.0927 H 1 UNK 0.1994 15 H2 -0.2933 -2.8101 -0.1244 H 1 UNK 0.1994 16 H3 -1.0875 -1.7130 -1.3641 H 1 UNK 0.0273 17 H4 -1.3076 -0.0598 -1.9761 H 1 UNK 0.0273 18 H5 -0.4636 1.9177 -0.4775 H 1 UNK 0.0273 19 H6 0.2247 1.4588 1.0946 H 1 UNK 0.0273 20 H7 -2.7009 -1.2970 0.3609 H 1 UNK 0.0265 21 H8 -3.3987 -0.8621 -1.1992 H 1 UNK 0.0265 22 H9 -2.0836 2.3191 1.2407 H 1 UNK 0.0265 23 H10 -1.8679 0.6820 1.8600 H 1 UNK 0.0265 24 H11 -3.8959 0.7739 0.5826 H 1 UNK 0.0265 25 H12 -3.0155 1.4489 -0.7901 H 1 UNK 0.0265 26 H13 1.0013 0.5826 -1.8440 H 1 UNK 0.0332 27 H14 1.3923 -1.0716 -1.3870 H 1 UNK 0.0332 28 H15 0.8909 -0.7886 1.5753 H 1 UNK 0.0819 29 H16 -0.8009 -1.2527 1.5315 H 1 UNK 0.0819 @BOND 1 1 12 ar 2 2 12 ar 3 3 11 1 4 4 5 1 5 4 6 1 6 4 10 1 7 4 11 1 8 5 7 1 9 6 8 1 10 7 9 1 11 8 9 1 12 10 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 @MOLECULE FDBD00851 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0740 1.0066 -0.2107 O.3 1 UNK -0.3431 2 O1 4.2445 1.6508 -0.9185 O.3 1 UNK -0.3454 3 O2 3.0349 -1.3652 1.0183 O.3 1 UNK -0.3806 4 O3 5.5895 3.8110 0.4403 O.3 1 UNK -0.3836 5 O4 -0.6655 1.6386 -1.3848 O.3 1 UNK -0.5057 6 O5 -1.2992 -3.3821 0.8181 O.3 1 UNK -0.5057 7 O6 4.3431 -3.1472 -1.4126 O.2 1 UNK -0.2919 8 O7 4.8276 -5.0617 0.4093 O.3 1 UNK -0.3874 9 O8 -3.1383 2.0022 -1.0426 O.2 1 UNK -0.2864 10 O9 -3.7461 -2.8543 1.1005 O.2 1 UNK -0.2865 11 O10 -5.6351 2.5221 -0.7881 O.3 1 UNK -0.4944 12 N 3.2968 4.5645 1.9711 N.4 1 UNK 0.2228 13 C 1.6090 0.0585 -1.1691 C.3 1 UNK 0.0934 14 C1 2.6363 -2.0367 -0.1703 C.3 1 UNK 0.1325 15 C2 2.6414 -1.0601 -1.3485 C.3 1 UNK 0.0141 16 C3 1.2578 -2.6820 0.0055 C.3 1 UNK 0.0123 17 C4 0.2623 -0.4430 -0.7107 C.ar 1 UNK 0.0302 18 C5 0.1046 -1.7139 -0.1318 C.ar 1 UNK 0.0070 19 C6 2.8665 2.0178 -0.8265 C.3 1 UNK 0.1655 20 C7 2.6963 3.3367 -0.0700 C.3 1 UNK 0.0439 21 C8 3.3803 3.2687 1.3003 C.3 1 UNK 0.0093 22 C9 4.8397 2.8189 1.1435 C.3 1 UNK 0.1234 23 C10 4.8949 1.5046 0.3510 C.3 1 UNK 0.0900 24 C11 -0.8554 0.4001 -0.8362 C.ar 1 UNK 0.1345 25 C12 3.6679 -3.1074 -0.3851 C.2 1 UNK 0.1900 26 C13 -1.1709 -2.1281 0.2872 C.ar 1 UNK 0.1322 27 C14 -2.1203 -0.0182 -0.4079 C.ar 1 UNK 0.0784 28 C15 -2.2784 -1.2832 0.1525 C.ar 1 UNK 0.0782 29 C16 6.3253 1.0525 0.0764 C.3 1 UNK -0.0359 30 C17 3.8228 -4.1223 0.7275 C.3 1 UNK 0.1051 31 C18 -3.2787 0.8870 -0.5559 C.2 1 UNK 0.2016 32 C19 -3.6078 -1.7429 0.6046 C.2 1 UNK 0.1982 33 C20 -4.6096 0.4269 -0.1098 C.ar 1 UNK 0.0748 34 C21 -4.7686 -0.8424 0.4498 C.ar 1 UNK 0.0367 35 C22 -5.7171 1.2717 -0.2505 C.ar 1 UNK 0.1316 36 C23 -6.0351 -1.2675 0.8686 C.ar 1 UNK -0.0500 37 C24 -6.9775 0.8442 0.1678 C.ar 1 UNK -0.0192 38 C25 -7.1362 -0.4226 0.7261 C.ar 1 UNK -0.0576 39 C26 -5.3754 3.5973 0.1113 C.3 1 UNK 0.0788 40 H 2.4045 -0.6548 1.2153 H 1 UNK 0.2108 41 H1 5.5615 4.6465 0.9323 H 1 UNK 0.2102 42 H2 0.1892 1.9006 -1.6657 H 1 UNK 0.2922 43 H3 -0.5472 -3.9349 0.9011 H 1 UNK 0.2922 44 H4 4.9120 -5.7024 1.1327 H 1 UNK 0.2100 45 H5 2.3183 4.8381 2.0616 H 1 UNK 0.1998 46 H6 3.7961 5.2643 1.4222 H 1 UNK 0.1998 47 H7 3.7177 4.4955 2.8977 H 1 UNK 0.1998 48 H8 1.4890 0.5050 -2.1341 H 1 UNK 0.0649 49 H9 3.6144 -0.6227 -1.4308 H 1 UNK 0.0326 50 H10 2.3876 -1.6065 -2.2328 H 1 UNK 0.0326 51 H11 1.2138 -3.1219 0.9799 H 1 UNK 0.0347 52 H12 1.1514 -3.4038 -0.7771 H 1 UNK 0.0347 53 H13 2.5205 2.1396 -1.8317 H 1 UNK 0.0912 54 H14 1.6530 3.5304 0.0676 H 1 UNK 0.0370 55 H15 3.1478 4.1210 -0.6409 H 1 UNK 0.0370 56 H16 2.8745 2.5473 1.9075 H 1 UNK 0.0878 57 H17 5.2589 2.6774 2.1178 H 1 UNK 0.0676 58 H18 4.4001 0.7748 0.9572 H 1 UNK 0.0622 59 H19 6.8199 1.7824 -0.5298 H 1 UNK 0.0255 60 H20 6.3103 0.1136 -0.4367 H 1 UNK 0.0255 61 H21 6.8493 0.9442 1.0030 H 1 UNK 0.0255 62 H22 4.0896 -3.6151 1.6311 H 1 UNK 0.0637 63 H23 2.8948 -4.6401 0.8527 H 1 UNK 0.0637 64 H24 -6.1541 -2.2053 1.2825 H 1 UNK 0.0625 65 H25 -7.7936 1.4672 0.0636 H 1 UNK 0.0654 66 H26 -8.0697 -0.7364 1.0347 H 1 UNK 0.0619 67 H27 -5.3359 4.5170 -0.4342 H 1 UNK 0.0660 68 H28 -4.4389 3.4333 0.6022 H 1 UNK 0.0660 69 H29 -6.1564 3.6486 0.8409 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 19 1 3 2 19 1 4 2 23 1 5 3 14 1 6 4 22 1 7 5 24 1 8 6 26 1 9 7 25 2 10 8 30 1 11 9 31 2 12 10 32 2 13 11 35 1 14 11 39 1 15 12 21 1 16 13 15 1 17 13 17 1 18 14 15 1 19 14 16 1 20 14 25 1 21 16 18 1 22 17 18 ar 23 17 24 ar 24 18 26 ar 25 19 20 1 26 20 21 1 27 21 22 1 28 22 23 1 29 23 29 1 30 24 27 ar 31 25 30 1 32 26 28 ar 33 27 28 ar 34 27 31 1 35 28 32 1 36 31 33 1 37 32 34 1 38 33 34 ar 39 33 35 ar 40 34 36 ar 41 35 37 ar 42 36 38 ar 43 37 38 ar 44 3 40 1 45 4 41 1 46 5 42 1 47 6 43 1 48 8 44 1 49 12 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 19 53 1 58 20 54 1 59 20 55 1 60 21 56 1 61 22 57 1 62 23 58 1 63 29 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 36 64 1 69 37 65 1 70 38 66 1 71 39 67 1 72 39 68 1 73 39 69 1 @MOLECULE FDBD00852 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 O 8.2055 -2.8753 -0.0086 O.2 1 UNK -0.2704 2 N 4.5374 2.2038 -0.0223 N.4 1 UNK -0.3577 3 N1 0.4830 -1.6504 -0.1046 N.4 1 UNK 0.2272 4 N2 9.8634 -1.3705 -0.0425 N.am 1 UNK -0.3253 5 C 1.4734 -0.5966 -0.3700 C.3 1 UNK -0.0184 6 C1 2.8774 -1.1014 0.0347 C.3 1 UNK 0.0177 7 C2 1.0906 0.6936 0.3960 C.3 1 UNK -0.0041 8 C3 3.8428 0.0771 0.0090 C.3 1 UNK -0.0138 9 C4 1.9976 1.8827 0.0035 C.3 1 UNK -0.0071 10 C5 3.4470 1.4121 -0.0034 C.3 1 UNK 0.0206 11 C6 5.2350 0.0869 -0.0071 C.3 1 UNK 0.0040 12 C7 5.6336 1.4203 -0.0259 C.3 1 UNK 0.0470 13 C8 6.1560 -0.9606 -0.0063 C.3 1 UNK -0.0402 14 C9 6.9839 1.7701 -0.0445 C.3 1 UNK -0.0371 15 C10 7.5135 -0.6187 -0.0249 C.3 1 UNK 0.0372 16 C11 -0.7488 -1.3868 -0.8631 C.3 1 UNK -0.0446 17 C12 7.9142 0.7246 -0.0437 C.3 1 UNK -0.0477 18 C13 8.5611 -1.7081 -0.0248 C.2 1 UNK 0.2416 19 H 4.5337 3.1882 -0.0319 H 1 UNK 0.1656 20 H1 0.8664 -2.5527 -0.3863 H 1 UNK 0.2013 21 H2 0.2660 -1.6621 0.8920 H 1 UNK 0.2013 22 H3 10.5539 -2.0723 -0.0426 H 1 UNK 0.1453 23 H4 10.1258 -0.4217 -0.0553 H 1 UNK 0.1453 24 H5 1.4874 -0.3625 -1.4140 H 1 UNK 0.0854 25 H6 3.2042 -1.8504 -0.6560 H 1 UNK 0.0369 26 H7 2.8446 -1.5262 1.0162 H 1 UNK 0.0369 27 H8 1.1883 0.5150 1.4465 H 1 UNK 0.0323 28 H9 0.0822 0.9454 0.1418 H 1 UNK 0.0323 29 H10 1.8798 2.6747 0.7133 H 1 UNK 0.0330 30 H11 1.7269 2.2419 -0.9674 H 1 UNK 0.0330 31 H12 5.8497 -1.9460 0.0074 H 1 UNK 0.0632 32 H13 7.2839 2.7574 -0.0583 H 1 UNK 0.0638 33 H14 -0.5272 -1.3734 -1.9098 H 1 UNK 0.0777 34 H15 -1.1513 -0.4392 -0.5716 H 1 UNK 0.0777 35 H16 -1.4643 -2.1560 -0.6599 H 1 UNK 0.0777 36 H17 8.9216 0.9483 -0.0573 H 1 UNK 0.0626 @BOND 1 18 1 2 2 2 10 1 3 12 2 1 4 3 16 1 5 18 4 am 6 5 3 1 7 6 5 1 8 5 7 1 9 8 6 1 10 9 7 1 11 8 10 1 12 11 8 1 13 10 9 1 14 11 12 1 15 13 11 1 16 14 12 1 17 15 13 1 18 17 14 1 19 15 17 1 20 15 18 1 21 2 19 1 22 3 20 1 23 3 21 1 24 4 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 9 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 16 34 1 37 16 35 1 38 17 36 1 @MOLECULE FDBD00853 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7010 -2.4152 -0.0041 Cl 1 UNK -0.0815 2 S -2.3843 1.2390 0.0262 S.O2 1 UNK 0.0616 3 S1 2.9884 0.8025 0.1072 S.O2 1 UNK 0.0574 4 O -2.6655 1.5600 1.4114 O.2 1 UNK -0.1529 5 O1 -2.1586 2.2718 -0.9652 O.2 1 UNK -0.1529 6 O2 2.8058 2.1097 0.7178 O.2 1 UNK -0.1532 7 O3 3.9631 -0.1273 0.6553 O.2 1 UNK -0.1532 8 N -3.5780 0.1713 -0.5689 N.3 1 UNK -0.1728 9 N1 -2.3503 -1.8587 -0.0568 N.pl3 1 UNK -0.3284 10 N2 3.2964 1.0065 -1.5598 N.3 1 UNK -0.2035 11 C -0.9702 0.1815 0.0403 C.ar 1 UNK 0.1280 12 C1 -1.1247 -1.2131 0.0008 C.ar 1 UNK 0.0563 13 C2 -3.6052 -1.1526 0.0785 C.3 1 UNK 0.0798 14 C3 0.2871 0.7920 0.0681 C.ar 1 UNK -0.0057 15 C4 1.4314 0.0008 0.0573 C.ar 1 UNK 0.1252 16 C5 0.0498 -1.9826 -0.0200 C.ar 1 UNK -0.0187 17 C6 1.3139 -1.3856 0.0119 C.ar 1 UNK 0.0691 18 H -3.4110 0.0332 -1.5656 H 1 UNK 0.1498 19 H1 -2.3670 -2.8333 -0.1948 H 1 UNK 0.1474 20 H2 4.1947 1.4732 -1.6850 H 1 UNK 0.1442 21 H3 2.5576 1.5740 -1.9751 H 1 UNK 0.1442 22 H4 -4.3794 -1.7388 -0.3707 H 1 UNK 0.0644 23 H5 -3.7834 -1.0014 1.1227 H 1 UNK 0.0644 24 H6 0.3658 1.8206 0.0964 H 1 UNK 0.0658 25 H7 -0.0216 -3.0114 -0.0597 H 1 UNK 0.0652 @BOND 1 1 17 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 11 1 6 3 6 2 7 3 7 2 8 3 10 1 9 3 15 1 10 8 13 1 11 9 12 1 12 9 13 1 13 11 12 ar 14 11 14 ar 15 12 16 ar 16 14 15 ar 17 15 17 ar 18 16 17 ar 19 8 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 13 22 1 24 13 23 1 25 14 24 1 26 16 25 1 @MOLECULE FDBD00854 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.8170 1.4846 0.4083 S.3 1 UNK -0.1275 2 O -1.5874 -2.6709 -0.8369 O.2 1 UNK -0.2734 3 O1 -5.2342 0.3887 -0.9304 O.co2 1 UNK -0.5478 4 O2 2.6385 -1.1185 1.5328 O.2 1 UNK -0.2693 5 O3 -4.7419 -1.1316 0.6951 O.co2 1 UNK -0.5478 6 N -2.1284 -0.7533 0.4282 N.am 1 UNK -0.2761 7 N1 0.9997 -0.9372 -0.1027 N.am 1 UNK -0.2969 8 N2 3.1869 -1.4924 -1.7351 N.4 1 UNK 0.2296 9 C -1.0556 -0.1398 1.2165 C.3 1 UNK 0.1003 10 C1 -0.1461 -1.2845 0.7497 C.3 1 UNK 0.1278 11 C2 -2.9692 0.0933 -0.3938 C.3 1 UNK 0.0807 12 C3 -2.6183 1.5593 -0.0603 C.3 1 UNK 0.0366 13 C4 -1.3746 -1.7953 -0.0292 C.2 1 UNK 0.2401 14 C5 3.3223 -0.4940 -0.6727 C.3 1 UNK 0.0637 15 C6 -3.3916 2.1445 1.1292 C.3 1 UNK -0.0486 16 C7 -2.7767 2.4631 -1.2843 C.3 1 UNK -0.0486 17 C8 3.0033 0.8983 -1.2376 C.3 1 UNK 0.0018 18 C9 4.7430 -0.5572 -0.0919 C.3 1 UNK 0.0018 19 C10 2.3074 -0.8847 0.3721 C.2 1 UNK 0.2649 20 C11 -4.3870 -0.3012 -0.1281 C.2 1 UNK 0.0635 21 C12 3.2914 2.0167 -0.2341 C.3 1 UNK -0.0472 22 C13 5.0186 0.5717 0.9034 C.3 1 UNK -0.0472 23 C14 4.7169 1.9401 0.3019 C.3 1 UNK -0.0526 24 H 0.8352 -0.7326 -1.0516 H 1 UNK 0.1497 25 H1 3.8507 -1.2866 -2.4817 H 1 UNK 0.2004 26 H2 2.2376 -1.4661 -2.1074 H 1 UNK 0.2004 27 H3 3.3780 -2.4200 -1.3563 H 1 UNK 0.2004 28 H4 -1.0484 0.0857 2.2624 H 1 UNK 0.0640 29 H5 0.4043 -1.8719 1.4546 H 1 UNK 0.0622 30 H6 -2.8153 -0.0179 -1.4468 H 1 UNK 0.0576 31 H7 -3.2747 1.5057 1.9796 H 1 UNK 0.0244 32 H8 -4.4292 2.2183 0.8785 H 1 UNK 0.0244 33 H9 -3.0100 3.1174 1.3588 H 1 UNK 0.0244 34 H10 -2.2345 2.0469 -2.1075 H 1 UNK 0.0244 35 H11 -2.3936 3.4368 -1.0606 H 1 UNK 0.0244 36 H12 -3.8128 2.5377 -1.5409 H 1 UNK 0.0244 37 H13 1.9670 0.9325 -1.5016 H 1 UNK 0.0328 38 H14 3.6312 1.0556 -2.0896 H 1 UNK 0.0328 39 H15 5.4459 -0.4857 -0.8954 H 1 UNK 0.0328 40 H16 4.8393 -1.4847 0.4329 H 1 UNK 0.0328 41 H17 2.6080 1.9323 0.5849 H 1 UNK 0.0267 42 H18 3.1739 2.9541 -0.7365 H 1 UNK 0.0267 43 H19 6.0492 0.5381 1.1892 H 1 UNK 0.0267 44 H20 4.3809 0.4320 1.7511 H 1 UNK 0.0267 45 H21 4.8442 2.6870 1.0574 H 1 UNK 0.0265 46 H22 5.3900 2.1024 -0.5139 H 1 UNK 0.0265 @BOND 1 1 9 1 2 1 12 1 3 2 13 2 4 3 20 ar 5 4 19 2 6 5 20 ar 7 6 9 1 8 6 11 1 9 6 13 am 10 7 10 1 11 7 19 am 12 8 14 1 13 9 10 1 14 10 13 1 15 11 12 1 16 11 20 1 17 12 15 1 18 12 16 1 19 14 17 1 20 14 18 1 21 14 19 1 22 17 21 1 23 18 22 1 24 21 23 1 25 22 23 1 26 7 24 1 27 8 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 11 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 @MOLECULE FDBD00855 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4165 2.7067 -1.2573 O.3 1 UNK -0.3819 2 O1 -3.8453 -1.0609 1.3085 O.3 1 UNK -0.5064 3 O2 -3.7420 -0.7456 -2.0639 O.3 1 UNK -0.3903 4 N 2.2727 0.0320 0.5169 N.4 1 UNK 0.2328 5 C 3.3738 -0.8535 0.1237 C.3 1 UNK -0.0203 6 C1 1.9088 0.9127 -0.5800 C.3 1 UNK -0.0023 7 C2 0.7603 1.8442 -0.1737 C.3 1 UNK 0.1197 8 C3 3.7126 -1.7668 1.3066 C.3 1 UNK -0.0193 9 C4 2.9206 -1.6928 -1.0756 C.3 1 UNK -0.0193 10 C5 4.5954 -0.0083 -0.2561 C.3 1 UNK -0.0193 11 C6 -0.4745 1.0629 0.2190 C.ar 1 UNK -0.0135 12 C7 -1.0381 0.1863 -0.6919 C.ar 1 UNK -0.0471 13 C8 -1.0138 1.2418 1.4812 C.ar 1 UNK -0.0525 14 C9 -2.1763 -0.5340 -0.3292 C.ar 1 UNK 0.0195 15 C10 -2.7332 -0.3663 0.9386 C.ar 1 UNK 0.1222 16 C11 -2.1519 0.5216 1.8438 C.ar 1 UNK -0.0195 17 C12 -2.7855 -1.4800 -1.3105 C.3 1 UNK 0.0727 18 H 1.1968 3.2174 -1.5242 H 1 UNK 0.2105 19 H1 -4.2444 -1.6601 0.7088 H 1 UNK 0.2921 20 H2 -4.1598 -1.3312 -2.7145 H 1 UNK 0.2098 21 H3 2.5640 0.5947 1.3162 H 1 UNK 0.2020 22 H4 1.4637 -0.5383 0.7633 H 1 UNK 0.2020 23 H5 1.6013 0.3215 -1.4171 H 1 UNK 0.0843 24 H6 2.7591 1.5092 -0.8370 H 1 UNK 0.0843 25 H7 1.0986 2.4145 0.6661 H 1 UNK 0.0698 26 H8 2.8540 -2.3515 1.5631 H 1 UNK 0.0287 27 H9 4.0017 -1.1702 2.1465 H 1 UNK 0.0287 28 H10 4.5187 -2.4164 1.0362 H 1 UNK 0.0287 29 H11 2.0684 -2.2781 -0.7997 H 1 UNK 0.0287 30 H12 3.7160 -2.3414 -1.3780 H 1 UNK 0.0287 31 H13 2.6609 -1.0449 -1.8866 H 1 UNK 0.0287 32 H14 4.9031 0.5732 0.5878 H 1 UNK 0.0287 33 H15 4.3402 0.6441 -1.0649 H 1 UNK 0.0287 34 H16 5.3954 -0.6524 -0.5563 H 1 UNK 0.0287 35 H17 -0.6212 0.0670 -1.6284 H 1 UNK 0.0626 36 H18 -0.5789 1.9003 2.1462 H 1 UNK 0.0622 37 H19 -2.5639 0.6456 2.7818 H 1 UNK 0.0654 38 H20 -2.0303 -1.8719 -1.9593 H 1 UNK 0.0608 39 H21 -3.2487 -2.3030 -0.8076 H 1 UNK 0.0608 @BOND 1 1 7 1 2 2 15 1 3 3 17 1 4 4 5 1 5 4 6 1 6 5 8 1 7 5 9 1 8 5 10 1 9 6 7 1 10 7 11 1 11 11 12 ar 12 11 13 ar 13 12 14 ar 14 13 16 ar 15 14 15 ar 16 14 17 1 17 15 16 ar 18 1 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 12 35 1 36 13 36 1 37 16 37 1 38 17 38 1 39 17 39 1 @MOLECULE FDBD00856 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0083 0.0138 1.4093 O.2 1 UNK -0.2693 2 N -2.3134 0.5416 0.1260 N.4 1 UNK 0.2439 3 N1 1.2097 0.4591 -0.5542 N.am 1 UNK -0.2804 4 C -1.0687 1.1383 -0.3928 C.3 1 UNK 0.0570 5 C1 -0.9730 2.6365 -0.0731 C.3 1 UNK -0.0008 6 C2 -3.4961 1.2545 -0.3896 C.3 1 UNK -0.0312 7 C3 -2.1943 3.3966 -0.5707 C.3 1 UNK -0.0427 8 C4 -3.4640 2.7426 -0.0450 C.3 1 UNK -0.0123 9 C5 -2.4267 -0.8810 -0.2201 C.3 1 UNK -0.0312 10 C6 0.0945 0.4674 0.2741 C.2 1 UNK 0.2655 11 C7 -3.7057 -1.4708 0.3714 C.3 1 UNK -0.0127 12 C8 -3.8544 -2.9478 0.0044 C.3 1 UNK -0.0511 13 C9 2.4867 -0.0821 -0.2736 C.ar 1 UNK 0.0394 14 C10 -5.1071 -3.5516 0.6189 C.3 1 UNK -0.0651 15 C11 3.4504 0.7184 0.3217 C.ar 1 UNK -0.0290 16 C12 2.7532 -1.4039 -0.5985 C.ar 1 UNK -0.0290 17 C13 4.7091 0.1848 0.5984 C.ar 1 UNK -0.0571 18 C14 4.0120 -1.9373 -0.3219 C.ar 1 UNK -0.0571 19 C15 3.1800 2.1443 0.6783 C.3 1 UNK -0.0379 20 C16 1.7263 -2.2803 -1.2396 C.3 1 UNK -0.0379 21 C17 4.9900 -1.1430 0.2767 C.ar 1 UNK -0.0611 22 H -2.2750 0.6288 1.1415 H 1 UNK 0.2041 23 H1 1.0988 0.8780 -1.4382 H 1 UNK 0.1550 24 H2 -1.0625 1.0073 -1.4547 H 1 UNK 0.0950 25 H3 -0.0996 3.0367 -0.5442 H 1 UNK 0.0325 26 H4 -0.9202 2.7484 0.9897 H 1 UNK 0.0325 27 H5 -4.3751 0.8198 0.0386 H 1 UNK 0.0815 28 H6 -3.4981 1.1625 -1.4556 H 1 UNK 0.0815 29 H7 -2.2069 3.3857 -1.6406 H 1 UNK 0.0269 30 H8 -2.1474 4.4060 -0.2187 H 1 UNK 0.0269 31 H9 -3.5019 2.8565 1.0182 H 1 UNK 0.0317 32 H10 -4.3067 3.2170 -0.5030 H 1 UNK 0.0317 33 H11 -1.5814 -1.4077 0.1710 H 1 UNK 0.0815 34 H12 -2.4589 -0.9784 -1.2852 H 1 UNK 0.0815 35 H13 -4.5475 -0.9303 -0.0083 H 1 UNK 0.0317 36 H14 -3.6550 -1.3898 1.4371 H 1 UNK 0.0317 37 H15 -2.9994 -3.4826 0.3619 H 1 UNK 0.0264 38 H16 -3.9332 -3.0228 -1.0601 H 1 UNK 0.0264 39 H17 -5.0483 -3.4865 1.6853 H 1 UNK 0.0230 40 H18 -5.1878 -4.5782 0.3282 H 1 UNK 0.0230 41 H19 -5.9669 -3.0151 0.2757 H 1 UNK 0.0230 42 H20 5.4326 0.7725 1.0412 H 1 UNK 0.0621 43 H21 4.2198 -2.9197 -0.5601 H 1 UNK 0.0621 44 H22 2.1773 2.3968 0.4031 H 1 UNK 0.0278 45 H23 3.8641 2.7788 0.1546 H 1 UNK 0.0278 46 H24 3.3050 2.2782 1.7325 H 1 UNK 0.0278 47 H25 0.8231 -1.7250 -1.3834 H 1 UNK 0.0278 48 H26 1.5310 -3.1217 -0.6080 H 1 UNK 0.0278 49 H27 2.0896 -2.6217 -2.1863 H 1 UNK 0.0278 50 H28 5.9213 -1.5377 0.4815 H 1 UNK 0.0618 @BOND 1 1 10 2 2 2 4 1 3 2 6 1 4 2 9 1 5 3 10 am 6 3 13 1 7 4 5 1 8 4 10 1 9 5 7 1 10 6 8 1 11 7 8 1 12 9 11 1 13 11 12 1 14 12 14 1 15 13 15 ar 16 13 16 ar 17 15 17 ar 18 15 19 1 19 16 18 ar 20 16 20 1 21 17 21 ar 22 18 21 ar 23 2 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 14 39 1 41 14 40 1 42 14 41 1 43 17 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 20 49 1 51 21 50 1 @MOLECULE FDBD00857 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0176 -2.3878 0.7642 O.3 1 UNK -0.4884 2 O1 1.0567 -2.9748 -0.6253 O.3 1 UNK -0.4884 3 O2 -2.0137 -4.9343 -0.3633 O.3 1 UNK -0.3850 4 O3 -2.4532 2.4412 0.7960 O.2 1 UNK -0.2025 5 O4 3.2369 1.3506 -0.8435 O.2 1 UNK -0.2025 6 O5 -2.7254 -1.0003 -1.3759 O.3 1 UNK -0.8282 7 O6 2.2658 -1.8747 1.4564 O.3 1 UNK -0.8282 8 O7 -2.9462 4.7023 -0.2480 O.co2 1 UNK -0.5377 9 O8 4.5465 3.3050 0.1107 O.co2 1 UNK -0.5377 10 O9 -3.4332 3.8643 -2.3194 O.co2 1 UNK -0.5377 11 O10 4.7305 2.4163 2.2099 O.co2 1 UNK -0.5377 12 C -0.7956 -4.3435 0.0956 C.3 1 UNK 0.1229 13 C1 -1.1339 -3.4001 1.2425 C.3 1 UNK 0.1186 14 C2 -0.1450 -3.5992 -1.0649 C.3 1 UNK 0.1186 15 C3 -1.9615 -1.1748 1.3810 C.ar 1 UNK 0.1358 16 C4 1.4409 -1.8416 -1.2913 C.ar 1 UNK 0.1358 17 C5 -2.2512 0.0202 0.7188 C.ar 1 UNK 0.1078 18 C6 2.1603 -0.8219 -0.6730 C.ar 1 UNK 0.1078 19 C7 -2.1789 1.2378 1.3977 C.ar 1 UNK 0.3661 20 C8 2.5278 0.3134 -1.3974 C.ar 1 UNK 0.3661 21 C9 -1.5986 -1.1436 2.7282 C.ar 1 UNK -0.0188 22 C10 1.0873 -1.7303 -2.6330 C.ar 1 UNK -0.0188 23 C11 -2.6371 0.0178 -0.7034 C.ar 1 UNK -0.1119 24 C12 2.5453 -0.9188 0.7461 C.ar 1 UNK -0.1119 25 C13 -1.8156 1.2655 2.7441 C.ar 1 UNK 0.0433 26 C14 2.1746 0.4278 -2.7420 C.ar 1 UNK 0.0433 27 C15 -1.5257 0.0732 3.4081 C.ar 1 UNK -0.0494 28 C16 1.4540 -0.5955 -3.3585 C.ar 1 UNK -0.0494 29 C17 -2.9223 1.3366 -1.3038 C.ar 1 UNK 0.0324 30 C18 3.3067 0.2218 1.2942 C.ar 1 UNK 0.0324 31 C19 -2.8132 2.4233 -0.5334 C.ar 1 UNK 0.3777 32 C20 3.5902 1.2459 0.4836 C.ar 1 UNK 0.3777 33 C21 -3.1026 3.7165 -1.1564 C.2 1 UNK 0.1723 34 C22 4.3468 2.3618 1.0552 C.2 1 UNK 0.1723 35 H -2.4371 -5.4113 0.3675 H 1 UNK 0.2101 36 H1 -0.1062 -5.0828 0.4462 H 1 UNK 0.0661 37 H2 -1.6081 -3.9478 2.0299 H 1 UNK 0.0724 38 H3 -0.2383 -2.9509 1.6180 H 1 UNK 0.0724 39 H4 0.0808 -4.2916 -1.8488 H 1 UNK 0.0724 40 H5 -0.8193 -2.8514 -1.4270 H 1 UNK 0.0724 41 H6 -1.3834 -2.0231 3.2234 H 1 UNK 0.0654 42 H7 0.5545 -2.4862 -3.0910 H 1 UNK 0.0654 43 H8 -1.7614 2.1648 3.2474 H 1 UNK 0.0711 44 H9 2.4454 1.2665 -3.2789 H 1 UNK 0.0711 45 H10 -1.2567 0.0910 4.4043 H 1 UNK 0.0622 46 H11 1.1915 -0.5133 -4.3532 H 1 UNK 0.0622 47 H12 -3.1993 1.4172 -2.2947 H 1 UNK 0.0702 48 H13 3.6126 0.2279 2.2798 H 1 UNK 0.0702 @BOND 1 1 13 1 2 1 15 1 3 2 14 1 4 2 16 1 5 3 12 1 6 4 19 ar 7 4 31 ar 8 5 20 ar 9 5 32 ar 10 6 23 0 11 7 24 0 12 8 33 ar 13 9 34 ar 14 10 33 ar 15 11 34 ar 16 12 13 1 17 12 14 1 18 15 17 ar 19 15 21 ar 20 16 18 ar 21 16 22 ar 22 17 19 ar 23 17 23 ar 24 18 20 ar 25 18 24 ar 26 19 25 ar 27 20 26 ar 28 21 27 ar 29 22 28 ar 30 23 29 ar 31 24 30 ar 32 25 27 ar 33 26 28 ar 34 29 31 ar 35 30 32 ar 36 31 33 1 37 32 34 1 38 3 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 21 41 1 45 22 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 29 47 1 51 30 48 1 @MOLECULE FDBD00858 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0322 0.4769 0.1502 O.3 1 UNK -0.3140 2 O1 -4.0346 1.5268 1.7481 O.3 1 UNK -0.3924 3 O2 -4.7773 -1.6926 -0.8684 O.3 1 UNK -0.3924 4 O3 4.4283 1.0628 0.4752 O.2 1 UNK -0.2650 5 N 0.0754 0.8327 -0.7227 N.2 1 UNK -0.0989 6 N1 1.1590 -1.2650 -0.1387 N.2 1 UNK -0.1176 7 N2 1.8434 2.1778 -0.4018 N.2 1 UNK -0.2933 8 N3 3.4679 -1.0467 0.4842 N.am 1 UNK -0.2536 9 N4 2.3784 -3.1366 0.4546 N.pl3 1 UNK -0.2897 10 C -3.3872 0.1163 -0.0811 C.3 1 UNK 0.1110 11 C1 -1.2691 0.4257 -1.0473 C.3 1 UNK 0.2635 12 C2 1.1106 0.0563 -0.3272 C.2 1 UNK 0.4821 13 C3 2.1804 0.8807 -0.1344 C.2 1 UNK 0.2530 14 C4 0.5701 2.1174 -0.7540 C.2 1 UNK 0.2536 15 C5 -4.1284 0.1975 1.2470 C.3 1 UNK 0.0728 16 C6 -3.4266 -1.2950 -0.6560 C.3 1 UNK 0.0728 17 C7 3.4546 0.3411 0.2967 C.2 1 UNK 0.2913 18 C8 2.3872 -1.7764 0.2757 C.2 1 UNK 0.3555 19 H -4.5045 1.5872 2.5945 H 1 UNK 0.2095 20 H1 -4.7962 -2.5908 -1.2341 H 1 UNK 0.2095 21 H2 0.3749 -1.8424 -0.2837 H 1 UNK 0.4627 22 H3 2.4177 2.9755 -0.3452 H 1 UNK 0.1714 23 H4 4.2986 -1.4866 0.7770 H 1 UNK 0.1760 24 H5 1.5543 -3.6494 0.2898 H 1 UNK 0.1493 25 H6 3.1961 -3.5998 0.7478 H 1 UNK 0.1493 26 H7 -3.8568 0.7751 -0.7813 H 1 UNK 0.0644 27 H8 -1.6862 1.0902 -1.7749 H 1 UNK 0.1378 28 H9 -1.2750 -0.5633 -1.4557 H 1 UNK 0.1378 29 H10 0.0096 2.9413 -1.0224 H 1 UNK 0.1601 30 H11 -5.1568 -0.0592 1.1005 H 1 UNK 0.0584 31 H12 -3.6931 -0.4848 1.9469 H 1 UNK 0.0584 32 H13 -2.9003 -1.3138 -1.5874 H 1 UNK 0.0584 33 H14 -2.9642 -1.9700 0.0335 H 1 UNK 0.0584 @BOND 1 1 10 1 2 1 11 1 3 2 15 1 4 3 16 1 5 4 17 2 6 5 11 1 7 5 12 1 8 5 14 2 9 6 12 2 10 6 18 1 11 7 13 2 12 7 14 1 13 8 17 am 14 8 18 2 15 9 18 1 16 10 15 1 17 10 16 1 18 12 13 1 19 13 17 1 20 2 19 1 21 3 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBD00859 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8879 -0.0095 -0.0027 O.3 1 UNK -0.2940 2 O1 -0.4855 -1.3044 -0.0003 O.2 1 UNK -0.2509 3 N 0.6761 0.6946 0.0026 N.am 1 UNK -0.1815 4 N1 -1.6135 0.6939 -0.0029 N.am 1 UNK -0.3117 5 C -0.4649 -0.0745 0.0033 C.2 1 UNK 0.3198 6 H 2.6269 0.6188 -0.0028 H 1 UNK 0.2414 7 H1 0.6433 1.6785 0.0056 H 1 UNK 0.1838 8 H2 -2.4967 0.2590 -0.0031 H 1 UNK 0.1465 9 H3 -1.5486 1.6762 -0.0071 H 1 UNK 0.1465 @BOND 1 1 3 1 2 2 5 2 3 3 5 am 4 4 5 am 5 1 6 1 6 3 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBD00860 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0488 2.1750 -0.1529 N.ar 1 UNK -0.0847 2 N1 0.5991 2.3578 1.0251 N.ar 1 UNK -0.1502 3 N2 -0.1817 4.2817 0.0652 N.ar 1 UNK -0.1769 4 N3 -5.9267 -2.4767 0.5053 N.1 1 UNK -0.1909 5 N4 5.8144 -2.6423 0.5551 N.1 1 UNK -0.1909 6 C -0.0037 0.7872 -0.7151 C.3 1 UNK 0.2358 7 C1 -1.2897 0.0797 -0.4508 C.ar 1 UNK 0.0273 8 C2 1.2989 0.0185 -0.4316 C.ar 1 UNK 0.0273 9 C3 -1.8452 -0.7463 -1.4280 C.ar 1 UNK -0.0506 10 C4 2.3901 0.2736 -1.2228 C.ar 1 UNK -0.0506 11 C5 -1.9366 0.2435 0.7741 C.ar 1 UNK -0.0506 12 C6 1.3083 -0.8858 0.6000 C.ar 1 UNK -0.0506 13 C7 -0.4151 3.2701 -0.7383 C.ar 1 UNK 0.2929 14 C8 -3.0478 -1.4084 -1.1804 C.ar 1 UNK -0.0439 15 C9 3.5708 -0.4229 -0.9653 C.ar 1 UNK -0.0439 16 C10 -3.1391 -0.4188 1.0216 C.ar 1 UNK -0.0439 17 C11 2.4891 -1.5821 0.8576 C.ar 1 UNK -0.0439 18 C12 -3.6946 -1.2447 0.0444 C.ar 1 UNK 0.0518 19 C13 3.6203 -1.3506 0.0749 C.ar 1 UNK 0.0518 20 C14 0.4354 3.6787 1.1236 C.ar 1 UNK 0.1544 21 C15 -4.9257 -1.9243 0.2986 C.1 1 UNK 0.0992 22 C16 4.8305 -2.0630 0.3397 C.1 1 UNK 0.0992 23 H 1.0088 1.7146 1.6478 H 1 UNK 0.2378 24 H1 -0.0316 0.8563 -1.7825 H 1 UNK 0.1202 25 H2 -1.3665 -0.8676 -2.3342 H 1 UNK 0.0623 26 H3 2.3387 0.9632 -1.9889 H 1 UNK 0.0623 27 H4 -1.5257 0.8546 1.4971 H 1 UNK 0.0623 28 H5 0.4636 -1.0467 1.1706 H 1 UNK 0.0623 29 H6 -0.8768 3.3187 -1.6600 H 1 UNK 0.1643 30 H7 -3.4589 -2.0193 -1.9035 H 1 UNK 0.0630 31 H8 4.4077 -0.2518 -1.5444 H 1 UNK 0.0630 32 H9 -3.6178 -0.2977 1.9278 H 1 UNK 0.0630 33 H10 2.5259 -2.2686 1.6273 H 1 UNK 0.0630 34 H11 0.7551 4.2109 1.9479 H 1 UNK 0.1082 @BOND 1 1 2 ar 2 1 6 1 3 1 13 ar 4 2 20 ar 5 3 13 ar 6 3 20 ar 7 4 21 3 8 5 22 3 9 6 7 1 10 6 8 1 11 7 9 ar 12 7 11 ar 13 8 10 ar 14 8 12 ar 15 9 14 ar 16 10 15 ar 17 11 16 ar 18 12 17 ar 19 14 18 ar 20 15 19 ar 21 16 18 ar 22 17 19 ar 23 18 21 1 24 19 22 1 25 2 23 1 26 6 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 20 34 1 @MOLECULE FDBD00861 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7343 -1.4552 -2.6992 Cl 1 UNK -0.0831 2 Cl1 -5.8775 -0.3380 0.5497 Cl 1 UNK -0.0835 3 Cl2 -0.9307 3.3780 1.2951 Cl 1 UNK -0.0755 4 S 1.5762 4.7242 0.4698 S.2 1 UNK -0.0849 5 O 0.6907 0.1654 0.0616 O.3 1 UNK -0.3610 6 N 2.0651 -2.3552 0.5330 N.4 1 UNK -0.1848 7 N1 3.9356 -3.1982 -0.2785 N.4 1 UNK -0.3096 8 C 0.0335 -1.0815 -0.2021 C.3 1 UNK 0.1444 9 C1 0.6364 -2.1475 0.7355 C.3 1 UNK 0.1820 10 C2 -1.4423 -0.9030 -0.0468 C.3 1 UNK 0.0056 11 C3 0.2556 1.1701 -0.8371 C.3 1 UNK 0.0756 12 C4 -2.3153 -1.0532 -1.1244 C.3 1 UNK 0.0482 13 C5 -1.9408 -0.5783 1.2148 C.3 1 UNK -0.0531 14 C6 3.0618 -1.6884 1.1687 C.3 1 UNK 0.1887 15 C7 0.9696 2.4517 -0.5219 C.ar 1 UNK 0.0036 16 C8 2.6228 -3.2493 -0.3238 C.3 1 UNK 0.2454 17 C9 -3.6869 -0.8785 -0.9402 C.3 1 UNK -0.0247 18 C10 -3.3123 -0.4037 1.3990 C.3 1 UNK -0.0430 19 C11 -4.1854 -0.5537 0.3215 C.3 1 UNK 0.0424 20 C12 4.2158 -2.2275 0.6504 C.3 1 UNK 0.0703 21 C13 2.2039 2.8046 -1.1179 C.ar 1 UNK -0.0479 22 C14 0.5069 3.3915 0.3577 C.ar 1 UNK 0.0834 23 C15 2.6518 4.0259 -0.6649 C.ar 1 UNK -0.0226 24 H 4.5763 -3.7372 -0.7965 H 1 UNK 0.1705 25 H1 0.1885 -1.4156 -1.2067 H 1 UNK 0.0711 26 H2 0.4788 -1.8374 1.7474 H 1 UNK 0.1061 27 H3 0.1482 -3.0739 0.5158 H 1 UNK 0.1061 28 H4 -0.7997 1.3124 -0.7322 H 1 UNK 0.0611 29 H5 0.4723 0.8739 -1.8422 H 1 UNK 0.0611 30 H6 -1.2948 -0.4672 2.0119 H 1 UNK 0.0622 31 H7 2.9736 -0.9455 1.8796 H 1 UNK 0.1392 32 H8 2.0853 -3.8866 -0.9320 H 1 UNK 0.1598 33 H9 -4.3329 -0.9895 -1.7373 H 1 UNK 0.0647 34 H10 -3.6811 -0.1635 2.3324 H 1 UNK 0.0632 35 H11 5.1683 -1.9397 0.9242 H 1 UNK 0.0869 36 H12 2.7052 2.2205 -1.8053 H 1 UNK 0.0627 37 H13 3.5319 4.4680 -0.9731 H 1 UNK 0.0694 @BOND 1 1 12 1 2 2 19 1 3 3 22 1 4 4 22 ar 5 4 23 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 14 1 10 6 16 1 11 7 16 1 12 7 20 1 13 8 9 1 14 8 10 1 15 10 12 1 16 10 13 1 17 11 15 1 18 12 17 1 19 13 18 1 20 14 20 1 21 15 21 ar 22 15 22 ar 23 17 19 1 24 18 19 1 25 21 23 ar 26 7 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 11 28 1 31 11 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 20 35 1 38 21 36 1 39 23 37 1 @MOLECULE FDBD00862 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.5170 -0.1564 0.0102 S.O2 1 UNK 0.0793 2 S1 4.5170 0.1563 0.0109 S.O2 1 UNK 0.0793 3 O -3.0163 0.4873 -0.0093 O.3 1 UNK -0.2387 4 O1 3.0163 -0.4872 -0.0122 O.3 1 UNK -0.2387 5 O2 -4.7490 -0.7979 1.2883 O.2 1 UNK -0.1475 6 O3 -4.7668 -0.8337 -1.2460 O.2 1 UNK -0.1475 7 O4 4.7442 0.8017 1.2879 O.2 1 UNK -0.1475 8 O5 4.7715 0.8298 -1.2464 O.2 1 UNK -0.1475 9 C -0.6222 0.4404 -0.0252 C.3 1 UNK -0.0250 10 C1 0.6223 -0.4403 -0.0373 C.3 1 UNK -0.0250 11 C2 -1.8980 -0.3894 -0.0047 C.3 1 UNK 0.0766 12 C3 1.8981 0.3893 -0.0145 C.3 1 UNK 0.0766 13 C4 -5.4021 1.3818 -0.0053 C.3 1 UNK 0.0817 14 C5 5.4021 -1.3818 0.0035 C.3 1 UNK 0.0817 15 H -0.6215 1.0540 -0.9018 H 1 UNK 0.0289 16 H1 -0.5990 1.0390 0.8614 H 1 UNK 0.0289 17 H2 0.6143 -1.0401 -0.9234 H 1 UNK 0.0289 18 H3 0.6065 -1.0528 0.8399 H 1 UNK 0.0289 19 H4 -1.9312 -1.0188 -0.8694 H 1 UNK 0.0584 20 H5 -1.9195 -1.0004 0.8734 H 1 UNK 0.0584 21 H6 1.9347 1.0161 -0.8810 H 1 UNK 0.0584 22 H7 1.9163 1.0028 0.8619 H 1 UNK 0.0584 23 H8 -5.2319 1.9005 0.9150 H 1 UNK 0.0489 24 H9 -6.4487 1.1900 -0.1184 H 1 UNK 0.0489 25 H10 -5.0593 1.9823 -0.8219 H 1 UNK 0.0489 26 H11 5.2285 -1.8977 0.9247 H 1 UNK 0.0489 27 H12 6.4491 -1.1903 -0.1062 H 1 UNK 0.0489 28 H13 5.0624 -1.9849 -0.8125 H 1 UNK 0.0489 @BOND 1 1 3 1 2 1 5 2 3 1 6 2 4 1 13 1 5 2 4 1 6 2 7 2 7 2 8 2 8 2 14 1 9 3 11 1 10 4 12 1 11 9 10 1 12 9 11 1 13 10 12 1 14 9 15 1 15 9 16 1 16 10 17 1 17 10 18 1 18 11 19 1 19 11 20 1 20 12 21 1 21 12 22 1 22 13 23 1 23 13 24 1 24 13 25 1 25 14 26 1 26 14 27 1 27 14 28 1 @MOLECULE FDBD00863 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2053 -2.4798 0.2885 O.co2 1 UNK -0.5492 2 O1 -1.6049 1.7490 1.7885 O.2 1 UNK -0.2867 3 O2 2.1006 -2.1844 -0.4982 O.co2 1 UNK -0.5492 4 C 3.3677 -0.2163 0.2004 C.3 1 UNK 0.0208 5 C1 2.1962 0.6219 -0.1860 C.ar 1 UNK -0.0384 6 C2 0.9730 0.4537 0.4632 C.ar 1 UNK -0.0471 7 C3 -0.0875 1.2422 0.0822 C.ar 1 UNK 0.0225 8 C4 2.3236 1.5737 -1.1977 C.ar 1 UNK -0.0579 9 C5 3.8094 -0.0360 1.6671 C.3 1 UNK -0.0532 10 C6 0.0051 2.1893 -0.9110 C.ar 1 UNK -0.0509 11 C7 1.2280 2.3574 -1.5601 C.ar 1 UNK -0.0608 12 C8 -1.3982 1.0621 0.7769 C.2 1 UNK 0.1931 13 C9 3.1365 -1.7109 -0.0494 C.2 1 UNK 0.0489 14 C10 -2.4077 0.1271 0.3068 C.ar 1 UNK 0.0223 15 C11 -2.1688 -0.6431 -0.8315 C.ar 1 UNK -0.0509 16 C12 -3.6147 -0.0003 0.9943 C.ar 1 UNK -0.0509 17 C13 -3.1371 -1.5403 -1.2824 C.ar 1 UNK -0.0611 18 C14 -4.5828 -0.8977 0.5434 C.ar 1 UNK -0.0611 19 C15 -4.3438 -1.6676 -0.5950 C.ar 1 UNK -0.0617 20 H 4.1502 0.1402 -0.4364 H 1 UNK 0.0406 21 H1 0.8662 -0.2472 1.2131 H 1 UNK 0.0628 22 H2 3.2284 1.6981 -1.6781 H 1 UNK 0.0620 23 H3 3.0368 -0.3883 2.3181 H 1 UNK 0.0239 24 H4 3.9929 1.0004 1.8595 H 1 UNK 0.0239 25 H5 4.7049 -0.5951 1.8412 H 1 UNK 0.0239 26 H6 -0.8126 2.7631 -1.1702 H 1 UNK 0.0625 27 H7 1.3224 3.0616 -2.3086 H 1 UNK 0.0618 28 H8 -1.2757 -0.5491 -1.3400 H 1 UNK 0.0625 29 H9 -3.7915 0.5693 1.8365 H 1 UNK 0.0625 30 H10 -2.9605 -2.1099 -2.1247 H 1 UNK 0.0618 31 H11 -5.4758 -0.9920 1.0520 H 1 UNK 0.0618 32 H12 -5.0600 -2.3315 -0.9286 H 1 UNK 0.0618 @BOND 1 1 13 ar 2 2 12 2 3 3 13 ar 4 4 5 1 5 4 9 1 6 4 13 1 7 5 6 ar 8 5 8 ar 9 6 7 ar 10 7 10 ar 11 7 12 1 12 8 11 ar 13 10 11 ar 14 12 14 1 15 14 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 19 ar 20 18 19 ar 21 4 20 1 22 6 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 19 32 1 @MOLECULE FDBD00864 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8476 -1.6725 -0.3834 O.3 1 UNK -0.5067 2 N 1.6368 0.1678 -0.3146 N.pl3 1 UNK -0.3873 3 C 2.1128 -1.2579 -0.0436 C.3 1 UNK -0.0057 4 C1 0.1288 0.3241 -0.1041 C.ar 1 UNK 0.0189 5 C2 2.3658 1.1030 0.6459 C.3 1 UNK -0.0145 6 C3 1.9686 0.5116 -1.7640 C.3 1 UNK -0.0145 7 C4 1.8200 -1.6157 1.3970 C.3 1 UNK -0.0507 8 C5 -0.6410 -0.7632 -0.3488 C.ar 1 UNK -0.0004 9 C6 -0.3092 1.5380 0.3081 C.ar 1 UNK -0.0417 10 C7 -2.0152 -0.6197 -0.1578 C.ar 1 UNK 0.1186 11 C8 -1.6834 1.6817 0.4991 C.ar 1 UNK -0.0566 12 C9 -2.5364 0.6028 0.2662 C.ar 1 UNK -0.0201 13 H -2.4977 -2.4937 -0.6682 H 1 UNK 0.2921 14 H1 3.1659 -1.3233 -0.2215 H 1 UNK 0.0447 15 H2 1.6013 -1.9369 -0.6934 H 1 UNK 0.0447 16 H3 2.1180 0.8430 1.6538 H 1 UNK 0.0413 17 H4 2.0686 2.1130 0.4547 H 1 UNK 0.0413 18 H5 3.4220 1.0088 0.5026 H 1 UNK 0.0413 19 H6 1.4469 -0.1561 -2.4174 H 1 UNK 0.0413 20 H7 3.0224 0.4139 -1.9215 H 1 UNK 0.0413 21 H8 1.6691 1.5181 -1.9694 H 1 UNK 0.0413 22 H9 2.3325 -0.9355 2.0447 H 1 UNK 0.0244 23 H10 2.1538 -2.6135 1.5916 H 1 UNK 0.0244 24 H11 0.7666 -1.5512 1.5735 H 1 UNK 0.0244 25 H12 -0.2298 -1.6564 -0.6620 H 1 UNK 0.0672 26 H13 0.3436 2.3201 0.4731 H 1 UNK 0.0636 27 H14 -2.0690 2.5861 0.8127 H 1 UNK 0.0619 28 H15 -3.5531 0.7090 0.4076 H 1 UNK 0.0654 @BOND 1 1 10 1 2 2 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 ar 8 4 9 ar 9 8 10 ar 10 9 11 ar 11 10 12 ar 12 11 12 ar 13 1 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 11 27 1 28 12 28 1 @MOLECULE FDBD00865 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9339 -2.1697 1.3873 O.2 1 UNK -0.2911 2 N -2.7086 1.5779 -1.1978 N.ar 1 UNK -0.2630 3 N1 3.5372 0.5188 -0.9154 N.ar 1 UNK -0.2626 4 C -0.6783 -1.4643 -0.2903 C.3 1 UNK 0.0543 5 C1 -1.5851 -0.2332 -0.1467 C.ar 1 UNK -0.0162 6 C2 -0.2840 -1.8268 -1.7392 C.3 1 UNK -0.0486 7 C3 -1.4700 -2.6807 0.2595 C.3 1 UNK -0.0486 8 C4 0.6364 -1.3462 0.5198 C.2 1 UNK 0.1745 9 C5 1.6157 -0.2525 0.2714 C.ar 1 UNK 0.0363 10 C6 -2.0417 0.1195 1.0917 C.ar 1 UNK -0.0548 11 C7 -1.9160 0.4842 -1.2552 C.ar 1 UNK 0.0317 12 C8 -2.8601 1.2392 1.1911 C.ar 1 UNK -0.0433 13 C9 1.5068 0.9282 0.9617 C.ar 1 UNK -0.0483 14 C10 2.6163 -0.4326 -0.6426 C.ar 1 UNK 0.0380 15 C11 -3.1611 1.9278 0.0271 C.ar 1 UNK 0.0276 16 C12 2.4359 1.9312 0.7085 C.ar 1 UNK -0.0429 17 C13 3.4228 1.6790 -0.2309 C.ar 1 UNK 0.0276 18 H -1.1669 -1.9187 -2.3367 H 1 UNK 0.0242 19 H1 0.2472 -2.7556 -1.7425 H 1 UNK 0.0242 20 H2 0.3408 -1.0572 -2.1420 H 1 UNK 0.0242 21 H3 -2.3856 -2.7856 -0.2842 H 1 UNK 0.0242 22 H4 -1.6863 -2.5265 1.2960 H 1 UNK 0.0242 23 H5 -0.8839 -3.5687 0.1457 H 1 UNK 0.0242 24 H6 -1.7869 -0.4286 1.9282 H 1 UNK 0.0621 25 H7 -1.5490 0.1827 -2.1714 H 1 UNK 0.0832 26 H8 -3.2316 1.5476 2.1032 H 1 UNK 0.0633 27 H9 0.7531 1.0685 1.6525 H 1 UNK 0.0625 28 H10 2.6709 -1.3323 -1.1452 H 1 UNK 0.0836 29 H11 -3.7682 2.7592 0.0996 H 1 UNK 0.0829 30 H12 2.3919 2.8351 1.2046 H 1 UNK 0.0633 31 H13 4.1130 2.4226 -0.4197 H 1 UNK 0.0829 @BOND 1 1 8 2 2 2 11 ar 3 2 15 ar 4 3 14 ar 5 3 17 ar 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 10 ar 11 5 11 ar 12 8 9 1 13 9 13 ar 14 9 14 ar 15 10 12 ar 16 12 15 ar 17 13 16 ar 18 16 17 ar 19 6 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 @MOLECULE FDBD00866 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.1203 1.2177 -0.1812 F 1 UNK -0.1659 2 F1 5.4236 1.9610 -1.3093 F 1 UNK -0.1659 3 F2 5.5951 2.4075 0.8121 F 1 UNK -0.1659 4 N -1.4229 -1.3901 -1.7050 N.4 1 UNK 0.2323 5 C -2.8883 -1.3832 -1.5652 C.3 1 UNK 0.0009 6 C1 -0.7915 -1.1400 -0.4226 C.3 1 UNK -0.0328 7 C2 -3.3992 -0.0748 -1.0455 C.ar 1 UNK 0.0075 8 C3 0.7294 -1.1591 -0.5672 C.3 1 UNK -0.0086 9 C4 1.4139 -0.8757 0.7725 C.3 1 UNK -0.0229 10 C5 -4.0893 0.0238 0.1737 C.ar 1 UNK -0.0094 11 C6 -3.5220 -1.7650 -2.9127 C.3 1 UNK -0.0173 12 C7 -4.5465 1.2902 0.6095 C.ar 1 UNK -0.0174 13 C8 2.9156 -0.9281 0.6536 C.ar 1 UNK -0.0466 14 C9 -3.1634 1.0590 -1.8238 C.ar 1 UNK -0.0527 15 C10 -4.3357 -1.1066 0.9700 C.ar 1 UNK -0.0536 16 C11 -4.3000 2.4209 -0.1865 C.ar 1 UNK -0.0540 17 C12 -3.6128 2.3043 -1.3951 C.ar 1 UNK -0.0607 18 C13 3.6152 0.2276 0.3399 C.ar 1 UNK -0.0469 19 C14 -5.2367 1.3891 1.8287 C.ar 1 UNK -0.0540 20 C15 3.5737 -2.1313 0.8600 C.ar 1 UNK -0.0585 21 C16 5.0049 0.1789 0.2300 C.ar 1 UNK 0.0551 22 C17 -5.0232 -0.9899 2.1783 C.ar 1 UNK -0.0612 23 C18 -5.4729 0.2555 2.6069 C.ar 1 UNK -0.0612 24 C19 4.9633 -2.1802 0.7501 C.ar 1 UNK -0.0610 25 C20 5.6789 -1.0250 0.4352 C.ar 1 UNK -0.0501 26 C21 5.7704 1.4135 -0.1068 C.3 1 UNK 0.4174 27 H -1.1447 -0.6631 -2.3641 H 1 UNK 0.2019 28 H1 -1.1273 -2.3046 -2.0467 H 1 UNK 0.2019 29 H2 -3.1720 -2.1104 -0.8334 H 1 UNK 0.0901 30 H3 -1.0896 -1.8980 0.2713 H 1 UNK 0.0814 31 H4 -1.0951 -0.1775 -0.0672 H 1 UNK 0.0814 32 H5 1.0226 -0.4117 -1.2745 H 1 UNK 0.0320 33 H6 1.0268 -2.1309 -0.9020 H 1 UNK 0.0320 34 H7 1.0968 -1.6077 1.4856 H 1 UNK 0.0315 35 H8 1.1384 0.1096 1.0859 H 1 UNK 0.0315 36 H9 -3.2454 -1.0445 -3.6538 H 1 UNK 0.0288 37 H10 -4.5872 -1.7836 -2.8134 H 1 UNK 0.0288 38 H11 -3.1745 -2.7327 -3.2088 H 1 UNK 0.0288 39 H12 -2.6553 0.9740 -2.7180 H 1 UNK 0.0622 40 H13 -4.0048 -2.0330 0.6581 H 1 UNK 0.0624 41 H14 -4.6306 3.3473 0.1258 H 1 UNK 0.0624 42 H15 -3.4376 3.1422 -1.9716 H 1 UNK 0.0618 43 H16 3.1120 1.1159 0.1891 H 1 UNK 0.0626 44 H17 -5.5726 2.3097 2.1522 H 1 UNK 0.0624 45 H18 3.0398 -2.9832 1.0929 H 1 UNK 0.0620 46 H19 -5.1985 -1.8277 2.7548 H 1 UNK 0.0618 47 H20 -5.9814 0.3405 3.5009 H 1 UNK 0.0618 48 H21 5.4620 -3.0709 0.9017 H 1 UNK 0.0618 49 H22 6.7071 -1.0610 0.3540 H 1 UNK 0.0623 @BOND 1 1 26 1 2 2 26 1 3 3 26 1 4 4 5 1 5 4 6 1 6 5 7 1 7 5 11 1 8 6 8 1 9 7 10 ar 10 7 14 ar 11 8 9 1 12 9 13 1 13 10 12 ar 14 10 15 ar 15 12 16 ar 16 12 19 ar 17 13 18 ar 18 13 20 ar 19 14 17 ar 20 15 22 ar 21 16 17 ar 22 18 21 ar 23 19 23 ar 24 20 24 ar 25 21 25 ar 26 21 26 1 27 22 23 ar 28 24 25 ar 29 4 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 11 36 1 39 11 37 1 40 11 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 @MOLECULE FDBD00867 64 67 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.1988 1.0114 2.6487 Cl 1 UNK -0.1172 2 F 1.7710 -1.1253 0.3374 F 1 UNK -0.2377 3 O -2.6187 -1.0606 0.2305 O.3 1 UNK -0.4495 4 O1 1.1897 2.1227 1.7632 O.3 1 UNK -0.3886 5 O2 -4.5900 1.4386 -0.2206 O.2 1 UNK -0.2919 6 O3 -4.7409 -1.2315 -0.6586 O.2 1 UNK -0.2508 7 O4 6.5310 -2.1873 0.4425 O.2 1 UNK -0.2879 8 C -1.1106 0.8658 0.0671 C.3 1 UNK 0.0207 9 C1 -0.2764 0.2343 -1.0691 C.3 1 UNK -0.0253 10 C2 1.1947 0.6781 -1.0651 C.3 1 UNK 0.0003 11 C3 1.8527 0.2582 0.2943 C.3 1 UNK 0.1526 12 C4 -2.5167 0.2790 -0.2697 C.3 1 UNK 0.1799 13 C5 -1.1238 0.5055 -2.3083 C.3 1 UNK -0.0426 14 C6 -0.4882 0.4067 1.4030 C.3 1 UNK -0.0141 15 C7 -2.5700 0.2175 -1.8295 C.3 1 UNK 0.0041 16 C8 1.0180 0.7351 1.5209 C.3 1 UNK 0.0910 17 C9 3.3961 0.5928 0.3343 C.3 1 UNK 0.0443 18 C10 1.9434 0.0596 -2.2602 C.3 1 UNK -0.0432 19 C11 -1.1603 2.4175 0.0021 C.3 1 UNK -0.0551 20 C12 3.4342 0.3746 -2.2345 C.3 1 UNK -0.0301 21 C13 4.0336 -0.0318 -0.9126 C.2 1 UNK -0.0532 22 C14 -3.6608 0.9570 0.4258 C.2 1 UNK 0.1918 23 C15 -3.5629 1.1477 -2.5195 C.3 1 UNK -0.0583 24 C16 3.7136 2.1057 0.3249 C.3 1 UNK -0.0493 25 C17 4.0207 0.0382 1.6067 C.2 1 UNK -0.0674 26 C18 5.0359 -0.9237 -0.8713 C.2 1 UNK -0.0148 27 C19 -3.5795 0.9999 1.9345 C.3 1 UNK 0.0849 28 C20 5.0174 -0.8511 1.6546 C.2 1 UNK -0.0180 29 C21 -3.7945 -1.6991 -0.0404 C.2 1 UNK 0.3078 30 C22 5.6049 -1.3840 0.4119 C.2 1 UNK 0.1787 31 C23 -3.7406 -3.0888 0.5496 C.3 1 UNK 0.0421 32 C24 -5.0245 -3.8629 0.3073 C.3 1 UNK -0.0552 33 H 2.1359 2.3235 1.8363 H 1 UNK 0.2099 34 H1 -0.1101 -0.8189 -0.9800 H 1 UNK 0.0311 35 H2 1.2518 1.7420 -1.1634 H 1 UNK 0.0336 36 H3 -0.8492 -0.1481 -3.1097 H 1 UNK 0.0272 37 H4 -1.0008 1.4985 -2.6875 H 1 UNK 0.0272 38 H5 -0.6126 -0.6525 1.4893 H 1 UNK 0.0298 39 H6 -0.9903 0.9368 2.1852 H 1 UNK 0.0298 40 H7 -2.9361 -0.7496 -2.1046 H 1 UNK 0.0341 41 H8 1.3999 0.1826 2.3538 H 1 UNK 0.0626 42 H9 1.5254 0.4469 -3.1659 H 1 UNK 0.0272 43 H10 1.8323 -1.0030 -2.2017 H 1 UNK 0.0272 44 H11 -1.5934 2.7218 -0.9278 H 1 UNK 0.0237 45 H12 -0.1677 2.8097 0.0786 H 1 UNK 0.0237 46 H13 -1.7541 2.7895 0.8108 H 1 UNK 0.0237 47 H14 3.5751 1.4256 -2.3774 H 1 UNK 0.0310 48 H15 3.9181 -0.1707 -3.0177 H 1 UNK 0.0310 49 H16 -3.2993 2.1646 -2.3164 H 1 UNK 0.0234 50 H17 -4.5485 0.9542 -2.1507 H 1 UNK 0.0234 51 H18 -3.5373 0.9767 -3.5754 H 1 UNK 0.0234 52 H19 3.2961 2.5523 -0.5533 H 1 UNK 0.0242 53 H20 4.7741 2.2476 0.3275 H 1 UNK 0.0242 54 H21 3.2903 2.5644 1.1940 H 1 UNK 0.0242 55 H22 3.6438 0.3764 2.5059 H 1 UNK 0.0583 56 H23 5.4172 -1.2959 -1.7551 H 1 UNK 0.0656 57 H24 -3.0485 0.1385 2.2822 H 1 UNK 0.0509 58 H25 -3.0688 1.8938 2.2260 H 1 UNK 0.0509 59 H26 5.3784 -1.1671 2.5683 H 1 UNK 0.0653 60 H27 -3.5793 -3.0097 1.6044 H 1 UNK 0.0375 61 H28 -2.9420 -3.6181 0.0732 H 1 UNK 0.0375 62 H29 -5.8415 -3.3539 0.7746 H 1 UNK 0.0235 63 H30 -4.9324 -4.8451 0.7217 H 1 UNK 0.0235 64 H31 -5.2042 -3.9351 -0.7450 H 1 UNK 0.0235 @BOND 1 1 27 1 2 2 11 1 3 3 12 1 4 3 29 1 5 4 16 1 6 5 22 2 7 6 29 2 8 7 30 2 9 8 9 1 10 8 12 1 11 8 14 1 12 8 19 1 13 9 10 1 14 9 13 1 15 10 11 1 16 10 18 1 17 11 16 1 18 11 17 1 19 12 15 1 20 12 22 1 21 13 15 1 22 14 16 1 23 15 23 1 24 17 21 1 25 17 24 1 26 17 25 1 27 18 20 1 28 20 21 1 29 21 26 2 30 22 27 1 31 25 28 2 32 26 30 1 33 28 30 1 34 29 31 1 35 31 32 1 36 4 33 1 37 9 34 1 38 10 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 32 64 1 @MOLECULE FDBD00868 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.0922 -24.3119 0.1716 C.ar 1 UNK 0.0408 2 C1 3.8794 -23.4586 0.4718 C.2 1 UNK 0.0752 3 C2 13.8419 -19.9870 -0.3728 C.2 1 UNK 0.2441 4 N 8.7012 -23.8494 -0.2522 N.2 1 UNK -0.1493 5 N1 8.7905 -22.5199 -0.0530 N.2 1 UNK -0.1493 6 C3 4.9947 -25.6937 -0.0307 C.ar 1 UNK 0.1258 7 C4 17.9456 -18.8977 0.6004 C.2 1 UNK 0.0432 8 C5 6.3450 -23.6963 0.0955 C.ar 1 UNK -0.0222 9 C6 12.4930 -20.6630 -0.2880 C.ar 1 UNK 0.0368 10 C7 16.7516 -19.8025 0.6867 C.3 1 UNK 0.0024 11 O 4.0431 -22.2202 0.6424 O.co2 1 UNK -0.5445 12 O1 13.9061 -18.7824 -0.1838 O.2 1 UNK -0.2702 13 C8 7.4942 -24.4432 -0.1791 C.ar 1 UNK 0.0870 14 O2 19.0872 -19.4283 0.5487 O.co2 1 UNK -0.5498 15 N2 14.9283 -20.7345 -0.6534 N.am 1 UNK -0.3110 16 C9 6.1416 -26.4432 -0.3055 C.ar 1 UNK -0.0175 17 C10 12.3886 -22.0408 -0.4983 C.ar 1 UNK -0.0476 18 C11 11.3459 -19.9182 0.0003 C.ar 1 UNK -0.0476 19 C12 9.9969 -21.9252 -0.1312 C.ar 1 UNK 0.0862 20 O3 2.7407 -23.9936 0.5452 O.co2 1 UNK -0.5445 21 C13 16.2281 -20.0926 -0.7325 C.3 1 UNK 0.0170 22 O4 17.7458 -17.6537 0.5992 O.co2 1 UNK -0.5498 23 C14 7.3900 -25.8213 -0.3802 C.ar 1 UNK -0.0311 24 C15 10.1011 -20.5478 0.0785 C.ar 1 UNK -0.0338 25 C16 11.1441 -22.6706 -0.4196 C.ar 1 UNK -0.0338 26 O5 3.7617 -26.3321 0.0394 O.3 1 UNK -0.5061 27 H 6.4224 -22.6780 0.2439 H 1 UNK 0.0647 28 H1 15.9838 -19.3270 1.2605 H 1 UNK 0.0340 29 H2 17.0314 -20.7205 1.1598 H 1 UNK 0.0340 30 H3 14.8413 -21.7037 -0.8028 H 1 UNK 0.1490 31 H4 6.0658 -27.4616 -0.4540 H 1 UNK 0.0655 32 H5 13.2330 -22.5943 -0.7122 H 1 UNK 0.0626 33 H6 11.4186 -18.9006 0.1558 H 1 UNK 0.0626 34 H7 16.9138 -20.7392 -1.2392 H 1 UNK 0.0466 35 H8 16.1366 -19.1726 -1.2711 H 1 UNK 0.0466 36 H9 8.2340 -26.3792 -0.5837 H 1 UNK 0.0640 37 H10 9.2567 -19.9942 0.2916 H 1 UNK 0.0639 38 H11 11.0714 -23.6883 -0.5747 H 1 UNK 0.0639 39 H12 2.9876 -25.8371 0.2232 H 1 UNK 0.2922 @BOND 1 1 2 1 2 9 3 1 3 4 13 1 4 5 4 2 5 1 6 ar 6 10 7 1 7 8 1 ar 8 9 17 ar 9 21 10 1 10 2 11 ar 11 3 12 2 12 13 8 ar 13 7 14 ar 14 3 15 am 15 16 6 ar 16 23 16 ar 17 17 25 ar 18 18 9 ar 19 24 18 ar 20 19 5 1 21 2 20 ar 22 15 21 1 23 7 22 ar 24 13 23 ar 25 24 19 ar 26 25 19 ar 27 6 26 1 28 8 27 1 29 10 28 1 30 10 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 18 33 1 35 21 34 1 36 21 35 1 37 23 36 1 38 24 37 1 39 25 38 1 40 26 39 1 @MOLECULE FDBD00869 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2645 -2.2031 -0.0845 S.O2 1 UNK 0.0736 2 O -2.6416 0.9657 -0.9788 O.2 1 UNK -0.3581 3 O1 0.9463 -3.2030 0.7288 O.2 1 UNK -0.1499 4 O2 -0.0563 -2.5245 -1.4698 O.2 1 UNK -0.1499 5 N -1.1693 -1.7273 0.7438 N.pl3 1 UNK -0.1968 6 N1 -1.9278 -0.2265 -0.9777 N.ar 1 UNK -0.0617 7 N2 3.5485 2.7532 0.0086 N.pl3 1 UNK -0.3580 8 C 1.2286 -0.7477 -0.0572 C.ar 1 UNK 0.1087 9 C1 2.1047 -0.5114 1.0022 C.ar 1 UNK -0.0333 10 C2 1.1228 0.1788 -1.0946 C.ar 1 UNK -0.0333 11 C3 -1.8451 -0.5383 0.2987 C.ar 1 UNK 0.1807 12 C4 2.7690 1.5778 -0.0129 C.ar 1 UNK 0.0247 13 C5 2.8748 0.6514 1.0243 C.ar 1 UNK -0.0392 14 C6 1.8930 1.3415 -1.0724 C.ar 1 UNK -0.0392 15 C7 -2.4539 0.3608 1.1589 C.ar 1 UNK 0.0232 16 C8 -2.9493 1.3051 0.2991 C.ar 1 UNK 0.1361 17 C9 -3.7089 2.5476 0.4835 C.3 1 UNK -0.0036 18 H -1.5160 -2.2540 1.4999 H 1 UNK 0.1753 19 H1 4.1668 2.9202 0.7563 H 1 UNK 0.1423 20 H2 3.4742 3.4066 -0.7241 H 1 UNK 0.1423 21 H3 2.1831 -1.1969 1.7696 H 1 UNK 0.0638 22 H4 0.4747 0.0040 -1.8785 H 1 UNK 0.0638 23 H5 3.5229 0.8262 1.8082 H 1 UNK 0.0636 24 H6 1.8147 2.0270 -1.8399 H 1 UNK 0.0636 25 H7 -2.5181 0.3276 2.1884 H 1 UNK 0.0688 26 H8 -3.8986 2.9945 -0.4700 H 1 UNK 0.0309 27 H9 -3.1433 3.2249 1.0887 H 1 UNK 0.0309 28 H10 -4.6385 2.3290 0.9662 H 1 UNK 0.0309 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 8 1 5 2 6 ar 6 2 16 ar 7 5 11 1 8 6 11 ar 9 7 12 1 10 8 9 ar 11 8 10 ar 12 9 13 ar 13 10 14 ar 14 11 15 ar 15 12 13 ar 16 12 14 ar 17 15 16 ar 18 16 17 1 19 5 18 1 20 7 19 1 21 7 20 1 22 9 21 1 23 10 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 17 26 1 28 17 27 1 29 17 28 1 @MOLECULE FDBD00870 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1470 0.0558 -4.0837 Cl 1 UNK -0.0835 2 S -4.0776 1.3631 -0.3981 S.O2 1 UNK 0.0756 3 O -2.4784 -0.9169 -1.7731 O.2 1 UNK -0.2512 4 O1 -4.2743 1.3435 -1.8347 O.2 1 UNK -0.1499 5 O2 -5.1090 1.8834 0.4784 O.2 1 UNK -0.1499 6 O3 1.9730 0.8376 1.9591 O.2 1 UNK -0.2701 7 O4 3.5342 -1.2547 1.6291 O.3 1 UNK -0.4944 8 N -2.6516 -2.3243 0.0526 N.am 1 UNK -0.2953 9 N1 -3.6209 -0.1965 0.1324 N.am 1 UNK -0.1693 10 N2 2.4795 2.5797 0.5136 N.am 1 UNK -0.3109 11 C -1.9155 -3.4350 -0.5090 C.3 1 UNK 0.0246 12 C1 -2.4497 -4.7719 0.0160 C.3 1 UNK -0.0345 13 C2 -0.4136 -3.2928 -0.2400 C.3 1 UNK -0.0345 14 C3 -2.0895 -5.0103 1.4824 C.3 1 UNK -0.0514 15 C4 -0.0567 -3.5336 1.2268 C.3 1 UNK -0.0514 16 C5 -0.5891 -4.8746 1.7230 C.3 1 UNK -0.0529 17 C6 -2.8734 -1.1463 -0.6339 C.2 1 UNK 0.3191 18 C7 -2.6061 2.2808 -0.0567 C.ar 1 UNK 0.1086 19 C8 -0.3015 3.7187 0.4775 C.ar 1 UNK -0.0458 20 C9 0.9398 4.4938 0.7652 C.3 1 UNK -0.0120 21 C10 -1.6285 2.3773 -1.0318 C.ar 1 UNK -0.0348 22 C11 -2.4586 2.8861 1.1794 C.ar 1 UNK -0.0348 23 C12 -0.4671 3.1019 -0.7626 C.ar 1 UNK -0.0567 24 C13 -1.2973 3.6104 1.4486 C.ar 1 UNK -0.0567 25 C14 2.0617 3.6484 1.3808 C.3 1 UNK 0.0159 26 C15 2.3992 1.2418 0.8804 C.2 1 UNK 0.2477 27 C16 2.8958 0.2599 -0.1178 C.ar 1 UNK 0.0796 28 C17 3.4369 -0.9365 0.3074 C.ar 1 UNK 0.1323 29 C18 2.7965 0.5865 -1.4558 C.ar 1 UNK -0.0277 30 C19 3.8978 -1.8454 -0.6453 C.ar 1 UNK -0.0178 31 C20 3.2576 -0.3223 -2.4083 C.ar 1 UNK 0.0419 32 C21 3.8080 -1.5383 -2.0031 C.ar 1 UNK -0.0399 33 C22 4.7312 -0.8695 2.3015 C.3 1 UNK 0.0788 34 H -3.0108 -2.4116 0.9651 H 1 UNK 0.1506 35 H1 -3.8946 -0.4632 1.0397 H 1 UNK 0.1781 36 H2 2.8368 2.8051 -0.3757 H 1 UNK 0.1490 37 H3 -2.0587 -3.4216 -1.5693 H 1 UNK 0.0499 38 H4 -2.0337 -5.5627 -0.5726 H 1 UNK 0.0283 39 H5 -3.5169 -4.7471 -0.0570 H 1 UNK 0.0283 40 H6 -0.1089 -2.3031 -0.5094 H 1 UNK 0.0283 41 H7 0.0929 -4.0328 -0.8238 H 1 UNK 0.0283 42 H8 -2.3975 -5.9969 1.7593 H 1 UNK 0.0266 43 H9 -2.5907 -4.2726 2.0736 H 1 UNK 0.0266 44 H10 -0.4810 -2.7508 1.8202 H 1 UNK 0.0266 45 H11 1.0097 -3.5447 1.3137 H 1 UNK 0.0266 46 H12 -0.0823 -5.6619 1.2051 H 1 UNK 0.0265 47 H13 -0.4137 -4.9336 2.7769 H 1 UNK 0.0265 48 H14 0.6965 5.2815 1.4472 H 1 UNK 0.0328 49 H15 1.3029 4.8641 -0.1707 H 1 UNK 0.0328 50 H16 -1.7572 1.9186 -1.9473 H 1 UNK 0.0637 51 H17 -3.1991 2.8025 1.8934 H 1 UNK 0.0637 52 H18 0.2695 3.1816 -1.4810 H 1 UNK 0.0621 53 H19 -1.1747 4.0663 2.3663 H 1 UNK 0.0621 54 H20 2.9020 4.2815 1.5758 H 1 UNK 0.0465 55 H21 1.6846 3.2104 2.2812 H 1 UNK 0.0465 56 H22 2.3877 1.4884 -1.7464 H 1 UNK 0.0641 57 H23 4.3052 -2.7450 -0.3456 H 1 UNK 0.0655 58 H24 4.1488 -2.2108 -2.7078 H 1 UNK 0.0633 59 H25 4.6798 -1.1764 3.3252 H 1 UNK 0.0660 60 H26 4.8412 0.1937 2.2530 H 1 UNK 0.0660 61 H27 5.5709 -1.3368 1.8308 H 1 UNK 0.0660 @BOND 1 1 31 1 2 2 4 2 3 2 5 2 4 2 9 1 5 2 18 1 6 3 17 2 7 6 26 2 8 7 28 1 9 7 33 1 10 8 11 1 11 8 17 am 12 9 17 am 13 10 25 1 14 10 26 am 15 11 12 1 16 11 13 1 17 12 14 1 18 13 15 1 19 14 16 1 20 15 16 1 21 18 21 ar 22 18 22 ar 23 19 20 1 24 19 23 ar 25 19 24 ar 26 20 25 1 27 21 23 ar 28 22 24 ar 29 26 27 1 30 27 28 ar 31 27 29 ar 32 28 30 ar 33 29 31 ar 34 30 32 ar 35 31 32 ar 36 8 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 29 56 1 59 30 57 1 60 32 58 1 61 33 59 1 62 33 60 1 63 33 61 1 @MOLECULE FDBD00871 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C 9.8379 -8.7772 0.4644 C.ar 1 UNK 0.0332 2 C1 8.7213 -9.3075 1.1185 C.ar 1 UNK -0.0369 3 C2 8.6895 -10.6395 1.5326 C.ar 1 UNK -0.0179 4 C3 9.7825 -11.4688 1.2792 C.ar 1 UNK 0.1234 5 C4 10.9175 -10.9524 0.6445 C.ar 1 UNK 0.0088 6 C5 10.9587 -9.6010 0.2769 C.ar 1 UNK -0.0161 7 C6 12.2605 -9.0605 -0.3176 C.3 1 UNK -0.0184 8 C7 12.1106 -11.8366 0.3495 C.2 1 UNK -0.1227 9 C8 13.1938 -11.3234 -0.5150 C.2 1 UNK -0.0106 10 C9 12.8868 -10.0702 -1.2971 C.3 1 UNK -0.0088 11 C10 14.0789 -9.4003 -2.0163 C.3 1 UNK -0.0340 12 C11 14.3864 -11.9291 -0.5989 C.2 1 UNK 0.1938 13 C12 15.4887 -11.3786 -1.4646 C.3 1 UNK 0.1491 14 C13 15.4482 -9.8377 -1.4622 C.3 1 UNK 0.0498 15 C14 15.6706 -9.3227 -0.0184 C.3 1 UNK 0.0554 16 C15 16.8225 -11.8072 -0.9158 C.2 1 UNK -0.0829 17 C16 17.4284 -11.0924 0.2282 C.1 1 UNK -0.1213 18 C17 16.8798 -9.9396 0.6425 C.2 1 UNK 0.2382 19 N 9.7881 -7.4876 0.0413 N.pl3 1 UNK -0.3358 20 N1 15.7670 -7.8509 0.0712 N.4 1 UNK 0.2394 21 O 15.3184 -11.8690 -2.7992 O.3 1 UNK -0.3765 22 C18 8.7283 -6.6126 0.5118 C.3 1 UNK 0.0004 23 C19 10.7384 -6.9459 -0.9135 C.3 1 UNK 0.0004 24 C20 14.5079 -7.1504 -0.2195 C.3 1 UNK -0.0426 25 C21 16.8743 -7.2765 -0.7097 C.3 1 UNK -0.0426 26 O1 17.3812 -9.3085 1.6269 O.2 1 UNK -0.2782 27 O2 9.7305 -12.8048 1.6607 O.3 1 UNK -0.5062 28 O3 12.1724 -12.9602 0.8221 O.3 1 UNK -0.8283 29 O4 14.6156 -12.9881 0.0731 O.2 1 UNK -0.2890 30 O5 17.3959 -12.7524 -1.4328 O.3 1 UNK -0.8242 31 C22 18.6258 -11.6645 0.8886 C.2 1 UNK -0.0493 32 O6 19.0551 -12.7465 0.5228 O.3 1 UNK -0.8122 33 N2 19.2380 -10.9999 1.8858 N.pl3 1 UNK -0.3682 34 H 7.9052 -8.7020 1.2983 H 1 UNK 0.0637 35 H1 7.8611 -11.0097 2.0242 H 1 UNK 0.0655 36 H2 12.9528 -8.8680 0.4752 H 1 UNK 0.0320 37 H3 12.0405 -8.1607 -0.8532 H 1 UNK 0.0320 38 H4 12.2328 -10.3679 -2.0899 H 1 UNK 0.0353 39 H5 13.9904 -8.3398 -1.9049 H 1 UNK 0.0277 40 H6 14.0408 -9.7023 -3.0421 H 1 UNK 0.0277 41 H7 16.2215 -9.4255 -2.0762 H 1 UNK 0.0396 42 H8 14.7925 -9.6325 0.5087 H 1 UNK 0.0946 43 H9 15.9785 -7.6897 1.0559 H 1 UNK 0.2035 44 H10 15.3449 -12.8386 -2.7932 H 1 UNK 0.2112 45 H11 8.1093 -7.1429 1.2050 H 1 UNK 0.0428 46 H12 8.1371 -6.2896 -0.3195 H 1 UNK 0.0428 47 H13 9.1578 -5.7608 0.9964 H 1 UNK 0.0428 48 H14 11.4560 -7.6976 -1.1681 H 1 UNK 0.0428 49 H15 11.2401 -6.1061 -0.4801 H 1 UNK 0.0428 50 H16 10.2194 -6.6348 -1.7960 H 1 UNK 0.0428 51 H17 14.2486 -7.2946 -1.2476 H 1 UNK 0.0778 52 H18 14.6282 -6.1051 -0.0253 H 1 UNK 0.0778 53 H19 13.7302 -7.5416 0.4027 H 1 UNK 0.0778 54 H20 16.6898 -7.4255 -1.7531 H 1 UNK 0.0778 55 H21 17.7902 -7.7578 -0.4372 H 1 UNK 0.0778 56 H22 16.9479 -6.2285 -0.5066 H 1 UNK 0.0778 57 H23 8.9660 -13.1414 2.0852 H 1 UNK 0.2922 58 H24 18.8916 -10.1269 2.1809 H 1 UNK 0.1414 59 H25 20.0323 -11.3867 2.3202 H 1 UNK 0.1414 @BOND 1 1 2 ar 2 1 6 ar 3 1 19 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 27 1 8 5 8 1 9 6 5 ar 10 6 7 1 11 7 10 1 12 8 9 2 13 8 28 0 14 9 12 0 15 10 9 1 16 10 11 1 17 11 14 1 18 12 13 1 19 12 29 2 20 13 16 1 21 13 21 1 22 14 13 1 23 14 15 1 24 15 18 1 25 15 20 1 26 16 17 2 27 16 30 0 28 17 18 0 29 17 31 2 30 18 26 2 31 19 22 1 32 19 23 1 33 20 24 1 34 20 25 1 35 31 32 0 36 31 33 1 37 2 34 1 38 3 35 1 39 7 36 1 40 7 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 14 41 1 45 15 42 1 46 20 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 27 57 1 61 33 58 1 62 33 59 1 @MOLECULE FDBD00872 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.3268 -2.5685 -0.3483 Cl 1 UNK -0.0832 2 Cl1 1.5577 2.7422 -0.4689 Cl 1 UNK -0.0832 3 O -0.8331 0.5627 1.6108 O.2 1 UNK -0.2538 4 N -2.5375 0.9415 0.0895 N.am 1 UNK -0.0046 5 N1 -4.7329 0.1053 -0.4353 N.pl3 1 UNK -0.2907 6 N2 -3.0520 -1.3299 0.1316 N.pl3 1 UNK -0.2907 7 C 1.0681 0.0585 -0.3766 C.ar 1 UNK -0.0005 8 C1 -0.3560 0.3802 -0.7468 C.3 1 UNK 0.0702 9 C2 1.4479 -1.2654 -0.1813 C.ar 1 UNK 0.0460 10 C3 1.9932 1.0878 -0.2335 C.ar 1 UNK 0.0460 11 C4 2.7669 -1.5633 0.1610 C.ar 1 UNK -0.0430 12 C5 3.3121 0.7896 0.1090 C.ar 1 UNK -0.0430 13 C6 -1.2503 0.6137 0.4563 C.2 1 UNK 0.3141 14 C7 3.6990 -0.5360 0.3061 C.ar 1 UNK -0.0590 15 C8 -3.4099 -0.0184 -0.0737 C.2 1 UNK 0.3745 16 H -5.1139 0.9959 -0.6113 H 1 UNK 0.2545 17 H1 -5.2977 -0.6968 -0.5178 H 1 UNK 0.2545 18 H2 -2.1301 -1.5531 0.3951 H 1 UNK 0.2545 19 H3 -3.7177 -2.0458 0.0151 H 1 UNK 0.2545 20 H4 -0.7531 -0.4372 -1.3117 H 1 UNK 0.0424 21 H5 -0.3394 1.2894 -1.3107 H 1 UNK 0.0424 22 H6 3.0531 -2.5440 0.3069 H 1 UNK 0.0632 23 H7 4.0017 1.5498 0.2166 H 1 UNK 0.0632 24 H8 4.6748 -0.7566 0.5593 H 1 UNK 0.0618 @BOND 1 1 9 1 2 2 10 1 3 3 13 2 4 4 13 1 5 4 15 2 6 5 15 1 7 6 15 1 8 7 8 1 9 7 9 ar 10 7 10 ar 11 8 13 1 12 9 11 ar 13 10 12 ar 14 11 14 ar 15 12 14 ar 16 5 16 1 17 5 17 1 18 6 18 1 19 6 19 1 20 8 20 1 21 8 21 1 22 11 22 1 23 12 23 1 24 14 24 1 @MOLECULE FDBD00873 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8675 0.2664 -0.3322 O.3 1 UNK -0.4422 2 O1 -2.5930 0.0047 1.1692 O.2 1 UNK -0.2267 3 N 1.9620 0.2234 0.0392 N.4 1 UNK 0.2395 4 N1 -2.8543 1.2434 -0.7503 N.am 1 UNK -0.2950 5 C 1.1822 -0.9774 -0.4767 C.3 1 UNK 0.0069 6 C1 -0.2521 -0.9639 0.0419 C.3 1 UNK 0.1412 7 C2 1.9461 0.2229 1.5610 C.3 1 UNK -0.0417 8 C3 3.3999 0.1439 -0.4533 C.3 1 UNK -0.0417 9 C4 1.3200 1.5041 -0.4744 C.3 1 UNK -0.0417 10 C5 -1.1020 -2.1287 -0.4486 C.3 1 UNK -0.0226 11 C6 -2.1412 0.4613 0.1243 C.2 1 UNK 0.3981 12 H -2.4279 1.5768 -1.5726 H 1 UNK 0.1482 13 H1 -3.7921 1.4708 -0.5551 H 1 UNK 0.1482 14 H2 1.6642 -1.8745 -0.1484 H 1 UNK 0.0851 15 H3 1.1578 -0.9334 -1.5455 H 1 UNK 0.0851 16 H4 -0.1954 -1.0667 1.1054 H 1 UNK 0.0786 17 H5 2.3975 -0.6775 1.9221 H 1 UNK 0.0778 18 H6 0.9352 0.2788 1.9071 H 1 UNK 0.0778 19 H7 2.4945 1.0671 1.9237 H 1 UNK 0.0778 20 H8 3.8513 -0.7565 -0.0922 H 1 UNK 0.0778 21 H9 3.9483 0.9881 -0.0907 H 1 UNK 0.0778 22 H10 3.4110 0.1442 -1.5232 H 1 UNK 0.0778 23 H11 0.3091 1.5600 -0.1282 H 1 UNK 0.0778 24 H12 1.3311 1.5044 -1.5443 H 1 UNK 0.0778 25 H13 1.8684 2.3483 -0.1118 H 1 UNK 0.0778 26 H14 -1.1949 -2.0789 -1.5134 H 1 UNK 0.0267 27 H15 -2.0732 -2.0741 -0.0029 H 1 UNK 0.0267 28 H16 -0.6350 -3.0514 -0.1741 H 1 UNK 0.0267 @BOND 1 1 6 1 2 1 11 1 3 2 11 2 4 3 5 1 5 3 7 1 6 3 8 1 7 3 9 1 8 4 11 am 9 5 6 1 10 6 10 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1 @MOLECULE FDBD00874 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4908 -1.7744 -0.0017 O.3 1 UNK -0.3674 2 O1 -0.4257 0.9848 -0.7818 O.3 1 UNK -0.3674 3 O2 1.8477 -0.5885 -0.5309 O.2 1 UNK -0.3460 4 O3 -2.9367 1.4617 0.8540 O.3 1 UNK -0.3869 5 O4 2.6510 0.2814 1.3509 O.2 1 UNK -0.3696 6 O5 3.3436 1.1211 -0.5951 O.2 1 UNK -0.0935 7 N 2.6919 0.3587 0.1223 N.4 1 UNK 0.1713 8 C -0.2566 0.2102 0.4176 C.3 1 UNK 0.1289 9 C1 -1.5715 -0.5016 0.6682 C.3 1 UNK 0.1164 10 C2 0.7002 -0.9390 0.2093 C.3 1 UNK 0.1840 11 C3 -2.5847 0.3868 -0.0085 C.3 1 UNK 0.1071 12 C4 -0.1633 -1.9433 -0.5206 C.3 1 UNK 0.0904 13 C5 -1.8051 0.9421 -1.1837 C.3 1 UNK 0.0767 14 H -3.4367 1.1184 1.6110 H 1 UNK 0.2100 15 H1 2.1016 -0.3565 1.7622 H 1 UNK 0.3323 16 H2 0.0791 0.8716 1.1888 H 1 UNK 0.0662 17 H3 -1.8113 -0.6687 1.6975 H 1 UNK 0.0650 18 H4 1.1125 -1.3037 1.1269 H 1 UNK 0.0812 19 H5 -3.4855 -0.1245 -0.2769 H 1 UNK 0.0643 20 H6 -0.1483 -1.7512 -1.5731 H 1 UNK 0.0599 21 H7 0.1901 -2.9428 -0.3756 H 1 UNK 0.0599 22 H8 -1.9211 0.3064 -2.0365 H 1 UNK 0.0586 23 H9 -2.1575 1.9157 -1.4535 H 1 UNK 0.0586 @BOND 1 1 9 1 2 1 12 1 3 2 8 1 4 2 13 1 5 3 7 1 6 3 10 1 7 4 11 1 8 5 7 1 9 6 7 2 10 8 9 1 11 8 10 1 12 9 11 1 13 10 12 1 14 11 13 1 15 4 14 1 16 5 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBD00875 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.8016 -1.9280 0.8883 Cl 1 UNK -0.1012 2 Cl1 -4.2215 -0.9315 -1.7863 Cl 1 UNK -0.1012 3 Cl2 2.7541 -2.8402 -0.0042 Cl 1 UNK -0.0815 4 S -1.1984 2.0150 0.1052 S.O2 1 UNK 0.0619 5 S1 3.8657 0.1902 -0.1818 S.O2 1 UNK 0.0574 6 O -0.7982 2.8986 -0.9717 O.2 1 UNK -0.1529 7 O1 -1.2731 2.4718 1.4786 O.2 1 UNK -0.1529 8 O2 4.4837 -0.9826 -0.7934 O.2 1 UNK -0.1532 9 O3 3.9271 1.4875 -0.8464 O.2 1 UNK -0.1532 10 N -2.6699 1.2642 -0.3323 N.3 1 UNK -0.1673 11 N1 -1.9689 -0.9845 0.2685 N.pl3 1 UNK -0.3238 12 N2 4.5277 0.3628 1.3958 N.3 1 UNK -0.2035 13 C -2.9904 0.0341 0.4265 C.3 1 UNK 0.1215 14 C1 -0.1081 0.6268 0.1025 C.ar 1 UNK 0.1280 15 C2 -0.6180 -0.6778 0.1901 C.ar 1 UNK 0.0565 16 C3 1.2609 0.8863 -0.0119 C.ar 1 UNK -0.0057 17 C4 2.1582 -0.1762 -0.0418 C.ar 1 UNK 0.1252 18 C5 -4.3280 -0.5051 -0.0646 C.3 1 UNK 0.1405 19 C6 0.3133 -1.7283 0.1442 C.ar 1 UNK -0.0186 20 C7 1.6856 -1.4832 0.0347 C.ar 1 UNK 0.0691 21 H -2.6205 1.0224 -1.3220 H 1 UNK 0.1502 22 H1 -2.2447 -1.9281 0.2150 H 1 UNK 0.1477 23 H2 5.5226 0.5765 1.3255 H 1 UNK 0.1442 24 H3 4.4025 -0.5068 1.9141 H 1 UNK 0.1442 25 H4 -3.0371 0.2819 1.4664 H 1 UNK 0.0709 26 H5 1.6029 1.8580 -0.0736 H 1 UNK 0.0658 27 H6 -5.0710 0.2551 0.0574 H 1 UNK 0.0667 28 H7 -0.0228 -2.7028 0.1924 H 1 UNK 0.0652 @BOND 1 1 18 1 2 2 18 1 3 3 20 1 4 4 6 2 5 4 7 2 6 4 10 1 7 4 14 1 8 5 8 2 9 5 9 2 10 5 12 1 11 5 17 1 12 10 13 1 13 11 13 1 14 11 15 1 15 13 18 1 16 14 15 ar 17 14 16 ar 18 15 19 ar 19 16 17 ar 20 17 20 ar 21 19 20 ar 22 10 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 16 26 1 28 18 27 1 29 19 28 1 @MOLECULE FDBD00876 79 80 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2340 0.4728 -0.4820 O.2 1 UNK -0.2869 2 O1 5.4491 -0.1505 0.4683 O.2 1 UNK -0.2870 3 C -3.4542 1.0373 1.5973 C.3 1 UNK -0.0439 4 C1 -3.8115 -0.4606 1.6730 C.3 1 UNK -0.0505 5 C2 -1.8168 -3.8313 1.5000 C.3 1 UNK -0.0439 6 C3 -2.6006 -1.3815 1.4807 C.3 1 UNK -0.0526 7 C4 -3.0063 -2.8552 1.5917 C.3 1 UNK -0.0505 8 C5 -3.1937 1.4870 0.1418 C.3 1 UNK -0.0505 9 C6 -0.9806 -3.7067 0.2092 C.3 1 UNK -0.0502 10 C7 -2.7444 2.9433 -0.0205 C.3 1 UNK -0.0526 11 C8 -2.5555 3.3608 -1.4854 C.3 1 UNK -0.0507 12 C9 -4.5061 1.9173 2.2778 C.3 1 UNK -0.0624 13 C10 -1.7325 -4.0229 -1.0889 C.3 1 UNK -0.0491 14 C11 -2.3107 -5.2673 1.7066 C.3 1 UNK -0.0624 15 C12 -2.0397 4.7937 -1.7176 C.3 1 UNK -0.0467 16 C13 -0.8283 -3.8182 -2.3104 C.3 1 UNK -0.0320 17 C14 -1.9624 5.0766 -3.2208 C.3 1 UNK -0.0627 18 C15 -0.6729 5.0348 -1.0759 C.3 1 UNK -0.0627 19 C16 -0.3500 -2.3855 -2.4432 C.2 1 UNK -0.0762 20 C17 0.9661 -2.1035 -2.3747 C.2 1 UNK -0.0806 21 C18 -1.4270 -1.3644 -2.6880 C.3 1 UNK -0.0438 22 C19 1.6266 -0.7637 -2.5212 C.3 1 UNK -0.0052 23 C20 2.3227 -0.3435 -1.2711 C.2 1 UNK 0.0102 24 C21 3.6343 -0.5189 -1.0223 C.2 1 UNK 0.0039 25 C22 1.4347 0.3305 -0.2743 C.2 1 UNK 0.1905 26 C23 2.0290 0.8216 0.9790 C.ar 1 UNK 0.0327 27 C24 3.3871 0.6546 1.2289 C.ar 1 UNK 0.0327 28 C25 4.2503 -0.0167 0.2444 C.2 1 UNK 0.1900 29 C26 4.5985 -1.2263 -1.9374 C.3 1 UNK -0.0357 30 C27 1.2182 1.4618 1.9254 C.ar 1 UNK -0.0502 31 C28 3.9403 1.1276 2.4262 C.ar 1 UNK -0.0502 32 C29 1.7714 1.9318 3.1167 C.ar 1 UNK -0.0610 33 C30 3.1310 1.7651 3.3668 C.ar 1 UNK -0.0610 34 H -2.5423 1.1659 2.1421 H 1 UNK 0.0298 35 H1 -4.5287 -0.6781 0.9093 H 1 UNK 0.0268 36 H2 -4.1990 -0.6457 2.6531 H 1 UNK 0.0268 37 H3 -1.1423 -3.5588 2.2847 H 1 UNK 0.0298 38 H4 -1.8715 -1.1620 2.2325 H 1 UNK 0.0265 39 H5 -2.1962 -1.2125 0.5046 H 1 UNK 0.0265 40 H6 -3.4927 -3.0022 2.5334 H 1 UNK 0.0268 41 H7 -3.6502 -3.0666 0.7637 H 1 UNK 0.0268 42 H8 -4.0997 1.3564 -0.4123 H 1 UNK 0.0268 43 H9 -2.3842 0.8849 -0.2147 H 1 UNK 0.0268 44 H10 -0.1528 -4.3805 0.2848 H 1 UNK 0.0268 45 H11 -0.6905 -2.6790 0.1414 H 1 UNK 0.0268 46 H12 -1.8136 3.0706 0.4916 H 1 UNK 0.0265 47 H13 -3.5171 3.5607 0.3878 H 1 UNK 0.0265 48 H14 -3.5018 3.2698 -1.9765 H 1 UNK 0.0268 49 H15 -1.7967 2.7143 -1.8743 H 1 UNK 0.0268 50 H16 -5.4394 1.8198 1.7636 H 1 UNK 0.0232 51 H17 -4.1886 2.9387 2.2501 H 1 UNK 0.0232 52 H18 -4.6254 1.6084 3.2953 H 1 UNK 0.0232 53 H19 -2.5807 -3.3755 -1.1688 H 1 UNK 0.0268 54 H20 -2.0438 -5.0463 -1.0624 H 1 UNK 0.0268 55 H21 -2.9839 -5.5299 0.9175 H 1 UNK 0.0232 56 H22 -2.8175 -5.3384 2.6463 H 1 UNK 0.0232 57 H23 -1.4755 -5.9361 1.7003 H 1 UNK 0.0232 58 H24 -2.7326 5.4618 -1.2503 H 1 UNK 0.0295 59 H25 -1.3764 -4.0803 -3.1912 H 1 UNK 0.0310 60 H26 0.0340 -4.4393 -2.1852 H 1 UNK 0.0310 61 H27 -1.2669 4.4024 -3.6753 H 1 UNK 0.0232 62 H28 -1.6373 6.0838 -3.3779 H 1 UNK 0.0232 63 H29 -2.9290 4.9412 -3.6594 H 1 UNK 0.0232 64 H30 0.0495 4.3818 -1.5194 H 1 UNK 0.0232 65 H31 -0.7326 4.8398 -0.0255 H 1 UNK 0.0232 66 H32 -0.3791 6.0515 -1.2338 H 1 UNK 0.0232 67 H33 1.5942 -2.9037 -2.2009 H 1 UNK 0.0575 68 H34 -2.3816 -1.8477 -2.6957 H 1 UNK 0.0274 69 H35 -1.2601 -0.8894 -3.6321 H 1 UNK 0.0274 70 H36 -1.4054 -0.6298 -1.9103 H 1 UNK 0.0274 71 H37 0.8807 -0.0355 -2.7625 H 1 UNK 0.0357 72 H38 2.3592 -0.8398 -3.2974 H 1 UNK 0.0357 73 H39 4.0822 -1.5528 -2.8159 H 1 UNK 0.0279 74 H40 5.0136 -2.0732 -1.4322 H 1 UNK 0.0279 75 H41 5.3848 -0.5555 -2.2144 H 1 UNK 0.0279 76 H42 0.2104 1.5858 1.7410 H 1 UNK 0.0625 77 H43 4.9478 1.0042 2.6125 H 1 UNK 0.0625 78 H44 1.1728 2.4032 3.8128 H 1 UNK 0.0618 79 H45 3.5400 2.1132 4.2480 H 1 UNK 0.0618 @BOND 1 1 25 2 2 2 28 2 3 3 4 1 4 3 8 1 5 3 12 1 6 4 6 1 7 5 7 1 8 5 9 1 9 5 14 1 10 6 7 1 11 8 10 1 12 9 13 1 13 10 11 1 14 11 15 1 15 13 16 1 16 15 17 1 17 15 18 1 18 16 19 1 19 19 20 2 20 19 21 1 21 20 22 1 22 22 23 1 23 23 24 2 24 23 25 1 25 24 28 1 26 24 29 1 27 25 26 1 28 26 27 ar 29 26 30 ar 30 27 28 1 31 27 31 ar 32 30 32 ar 33 31 33 ar 34 32 33 ar 35 3 34 1 36 4 35 1 37 4 36 1 38 5 37 1 39 6 38 1 40 6 39 1 41 7 40 1 42 7 41 1 43 8 42 1 44 8 43 1 45 9 44 1 46 9 45 1 47 10 46 1 48 10 47 1 49 11 48 1 50 11 49 1 51 12 50 1 52 12 51 1 53 12 52 1 54 13 53 1 55 13 54 1 56 14 55 1 57 14 56 1 58 14 57 1 59 15 58 1 60 16 59 1 61 16 60 1 62 17 61 1 63 17 62 1 64 17 63 1 65 18 64 1 66 18 65 1 67 18 66 1 68 20 67 1 69 21 68 1 70 21 69 1 71 21 70 1 72 22 71 1 73 22 72 1 74 29 73 1 75 29 74 1 76 29 75 1 77 30 76 1 78 31 77 1 79 32 78 1 80 33 79 1 @MOLECULE FDBD00877 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.4997 -2.0723 2.1072 Cl 1 UNK -0.0817 2 Cl1 2.1090 -4.3137 0.4607 Cl 1 UNK -0.0820 3 O 2.5465 1.3336 0.1888 O.3 1 UNK -0.4616 4 O1 -3.4023 -0.5967 1.3492 O.3 1 UNK -0.4646 5 O2 1.6582 2.0032 2.2190 O.2 1 UNK -0.2452 6 O3 -2.9150 -1.7309 -0.6092 O.2 1 UNK -0.2452 7 N -1.5056 2.5531 -0.8986 N.pl3 1 UNK -0.3207 8 C -0.4877 0.2730 0.4401 C.3 1 UNK 0.0520 9 C1 0.2730 1.6000 0.3385 C.2 1 UNK 0.0652 10 C2 -1.9143 0.3593 -0.1115 C.2 1 UNK 0.0652 11 C3 0.2724 -0.8085 -0.2728 C.ar 1 UNK -0.0154 12 C4 -0.2487 2.6577 -0.3238 C.2 1 UNK 0.0157 13 C5 -2.3462 1.4596 -0.7680 C.2 1 UNK 0.0157 14 C6 1.5591 1.6780 1.0503 C.2 1 UNK 0.3375 15 C7 0.4283 3.9880 -0.5147 C.3 1 UNK -0.0260 16 C8 -3.7057 1.6260 -1.3914 C.3 1 UNK -0.0260 17 C9 -2.7942 -0.7906 0.1541 C.2 1 UNK 0.3373 18 C10 0.7658 -1.9224 0.3995 C.ar 1 UNK 0.0633 19 C11 0.4724 -0.6648 -1.6426 C.ar 1 UNK -0.0562 20 C12 1.4662 -2.9020 -0.3046 C.ar 1 UNK 0.0595 21 C13 1.1728 -1.6443 -2.3465 C.ar 1 UNK -0.0600 22 C14 1.6696 -2.7629 -1.6776 C.ar 1 UNK -0.0420 23 C15 3.8679 1.3608 0.7379 C.3 1 UNK 0.0900 24 C16 -4.2973 -1.6391 1.7508 C.3 1 UNK 0.0820 25 C17 4.8561 0.9557 -0.3349 C.3 1 UNK -0.0306 26 H -1.8244 3.3115 -1.4394 H 1 UNK 0.1516 27 H1 -0.5699 0.0397 1.4811 H 1 UNK 0.0452 28 H2 -0.2119 4.6368 -1.0752 H 1 UNK 0.0290 29 H3 1.3469 3.8479 -1.0452 H 1 UNK 0.0290 30 H4 0.6313 4.4252 0.4406 H 1 UNK 0.0290 31 H5 -3.7750 2.5936 -1.8430 H 1 UNK 0.0290 32 H6 -4.4583 1.5298 -0.6369 H 1 UNK 0.0290 33 H7 -3.8505 0.8729 -2.1376 H 1 UNK 0.0290 34 H8 0.1038 0.1635 -2.1357 H 1 UNK 0.0621 35 H9 1.3235 -1.5414 -3.3622 H 1 UNK 0.0618 36 H10 2.1877 -3.4877 -2.1985 H 1 UNK 0.0633 37 H11 3.9294 0.6772 1.5588 H 1 UNK 0.0695 38 H12 4.0950 2.3473 1.0845 H 1 UNK 0.0695 39 H13 -4.7250 -1.3956 2.7009 H 1 UNK 0.0661 40 H14 -3.7596 -2.5610 1.8275 H 1 UNK 0.0661 41 H15 -5.0763 -1.7399 1.0243 H 1 UNK 0.0661 42 H16 4.6251 -0.0310 -0.6783 H 1 UNK 0.0262 43 H17 5.8468 0.9700 0.0690 H 1 UNK 0.0262 44 H18 4.7948 1.6418 -1.1537 H 1 UNK 0.0262 @BOND 1 1 18 1 2 2 20 1 3 3 14 1 4 3 23 1 5 4 17 1 6 4 24 1 7 5 14 2 8 6 17 2 9 7 12 1 10 7 13 1 11 8 9 1 12 8 10 1 13 8 11 1 14 9 12 2 15 9 14 1 16 10 13 2 17 10 17 1 18 11 18 ar 19 11 19 ar 20 12 15 1 21 13 16 1 22 18 20 ar 23 19 21 ar 24 20 22 ar 25 21 22 ar 26 23 25 1 27 7 26 1 28 8 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 19 34 1 36 21 35 1 37 22 36 1 38 23 37 1 39 23 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE FDBD00878 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4717 -2.4998 -0.1791 O.3 1 UNK -0.4563 2 O1 1.1942 2.9361 -0.5120 O.3 1 UNK -0.4944 3 O2 -0.1139 -1.0962 1.7281 O.3 1 UNK -0.5055 4 O3 1.7867 -3.2666 1.2037 O.2 1 UNK -0.2448 5 O4 -3.6212 -2.6460 -0.9037 O.co2 1 UNK -0.5498 6 O5 -2.6038 -0.8967 -1.9344 O.co2 1 UNK -0.5498 7 C 2.7502 -0.3500 -0.4308 C.ar 1 UNK 0.0136 8 C1 0.5367 0.9221 0.6083 C.ar 1 UNK 0.0404 9 C2 1.8624 -1.0188 0.3870 C.ar 1 UNK 0.1074 10 C3 2.5461 0.9803 -0.7475 C.ar 1 UNK -0.0011 11 C4 1.4220 1.6219 -0.2182 C.ar 1 UNK 0.1303 12 C5 0.7421 -0.4139 0.9260 C.ar 1 UNK 0.1381 13 C6 -0.6696 1.6365 1.1691 C.3 1 UNK -0.0023 14 C7 3.8333 -1.2614 -0.8412 C.3 1 UNK 0.1191 15 C8 2.3174 -2.3902 0.5510 C.2 1 UNK 0.3435 16 C9 -1.8679 1.5274 0.2668 C.2 1 UNK -0.0805 17 C10 3.5040 1.7069 -1.6288 C.3 1 UNK -0.0358 18 C11 -3.0853 1.0319 0.5646 C.2 1 UNK -0.0759 19 C12 -4.2363 0.9298 -0.4099 C.3 1 UNK -0.0269 20 C13 -4.6493 -0.5201 -0.6676 C.3 1 UNK -0.0095 21 C14 -3.3680 0.5011 1.9465 C.3 1 UNK -0.0438 22 C15 1.7631 3.9012 0.3680 C.3 1 UNK 0.0788 23 C16 -3.5148 -1.3353 -1.2459 C.2 1 UNK 0.0420 24 H -0.8672 -0.6662 2.0826 H 1 UNK 0.2922 25 H1 -0.4282 2.6710 1.2970 H 1 UNK 0.0358 26 H2 -0.9190 1.1753 2.1018 H 1 UNK 0.0358 27 H3 3.8538 -1.3832 -1.9040 H 1 UNK 0.0749 28 H4 4.8090 -0.9081 -0.5801 H 1 UNK 0.0749 29 H5 -1.7428 1.8740 -0.6972 H 1 UNK 0.0575 30 H6 4.2892 1.0434 -1.9257 H 1 UNK 0.0279 31 H7 3.9203 2.5362 -1.0960 H 1 UNK 0.0279 32 H8 2.9901 2.0627 -2.4973 H 1 UNK 0.0279 33 H9 -3.9425 1.3744 -1.3378 H 1 UNK 0.0313 34 H10 -5.0747 1.4387 0.0180 H 1 UNK 0.0313 35 H11 -5.4681 -0.5293 -1.3564 H 1 UNK 0.0328 36 H12 -4.9278 -0.9569 0.2686 H 1 UNK 0.0328 37 H13 -2.4978 0.6173 2.5581 H 1 UNK 0.0274 38 H14 -3.6246 -0.5358 1.8847 H 1 UNK 0.0274 39 H15 -4.1823 1.0449 2.3778 H 1 UNK 0.0274 40 H16 1.5125 4.8846 0.0289 H 1 UNK 0.0660 41 H17 2.8271 3.7887 0.3809 H 1 UNK 0.0660 42 H18 1.3770 3.7552 1.3552 H 1 UNK 0.0660 @BOND 1 1 14 1 2 1 15 1 3 2 11 1 4 2 22 1 5 3 12 1 6 4 15 2 7 5 23 ar 8 6 23 ar 9 7 9 ar 10 7 10 ar 11 7 14 1 12 8 11 ar 13 8 12 ar 14 8 13 1 15 9 12 ar 16 9 15 1 17 10 11 ar 18 10 17 1 19 13 16 1 20 16 18 2 21 18 19 1 22 18 21 1 23 19 20 1 24 20 23 1 25 3 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 @MOLECULE FDBD00879 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0840 1.8679 -0.0533 O.2 1 UNK -0.5329 2 O1 0.3811 -2.2068 0.0750 O.2 1 UNK -0.2859 3 O2 -4.5450 -2.2877 -0.5526 O.co2 1 UNK -0.5445 4 O3 -5.7137 -0.6665 0.5303 O.co2 1 UNK -0.5445 5 N -2.2067 1.7767 -0.0503 N.ar 1 UNK -0.1487 6 N1 -4.5771 1.7725 -0.0502 N.pl3 1 UNK -0.3424 7 C 5.2573 -0.4190 0.0196 C.3 1 UNK -0.0215 8 C1 3.8830 0.1605 0.0006 C.ar 1 UNK -0.0435 9 C2 1.4885 -0.1287 0.0098 C.ar 1 UNK 0.1181 10 C3 2.7714 -0.6817 0.0273 C.ar 1 UNK -0.0387 11 C4 1.3119 1.2536 -0.0341 C.ar 1 UNK 0.2765 12 C5 3.7124 1.5445 -0.0434 C.ar 1 UNK -0.0497 13 C6 -1.0028 -0.3046 0.0152 C.ar 1 UNK 0.1407 14 C7 0.2967 -0.9884 0.0370 C.ar 1 UNK 0.2124 15 C8 5.5430 -1.2969 -1.2134 C.3 1 UNK -0.0586 16 C9 5.5421 -1.2166 1.3062 C.3 1 UNK -0.0586 17 C10 2.4287 2.0914 -0.0608 C.ar 1 UNK 0.0351 18 C11 -1.0457 1.0821 -0.0285 C.ar 1 UNK 0.3807 19 C12 -2.1991 -1.0186 0.0378 C.ar 1 UNK -0.0282 20 C13 -3.4023 -0.3247 0.0159 C.ar 1 UNK 0.0381 21 C14 -3.3528 1.0585 -0.0276 C.ar 1 UNK 0.1340 22 C15 -4.6550 -1.0677 0.0393 C.2 1 UNK 0.0750 23 H 0.0166 2.8020 -0.0827 H 1 UNK 0.5644 24 H1 -4.5726 2.7565 -0.0811 H 1 UNK 0.1437 25 H2 -5.4320 1.2844 -0.0349 H 1 UNK 0.1437 26 H3 5.9193 0.4212 -0.0069 H 1 UNK 0.0343 27 H4 2.8957 -1.7057 0.0597 H 1 UNK 0.0630 28 H5 4.5369 2.1648 -0.0631 H 1 UNK 0.0623 29 H6 4.8903 -2.1448 -1.2065 H 1 UNK 0.0235 30 H7 6.5597 -1.6292 -1.1868 H 1 UNK 0.0235 31 H8 5.3774 -0.7265 -2.1034 H 1 UNK 0.0235 32 H9 4.8894 -2.0632 1.3528 H 1 UNK 0.0235 33 H10 5.3759 -0.5907 2.1580 H 1 UNK 0.0235 34 H11 6.5588 -1.5499 1.3015 H 1 UNK 0.0235 35 H12 2.3047 3.1154 -0.0934 H 1 UNK 0.0709 36 H13 -2.1914 -2.0501 0.0704 H 1 UNK 0.0636 @BOND 1 1 11 ar 2 1 18 ar 3 2 14 2 4 3 22 ar 5 4 22 ar 6 5 18 ar 7 5 21 ar 8 6 21 1 9 7 8 1 10 7 15 1 11 7 16 1 12 8 10 ar 13 8 12 ar 14 9 10 ar 15 9 11 ar 16 9 14 ar 17 11 17 ar 18 12 17 ar 19 13 14 ar 20 13 18 ar 21 13 19 ar 22 19 20 ar 23 20 21 ar 24 20 22 1 25 1 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 10 27 1 30 12 28 1 31 15 29 1 32 15 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 19 36 1 @MOLECULE FDBD00880 65 69 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8686 -1.9996 -1.2348 Cl 1 UNK -0.0830 2 Cl1 -7.8917 -3.9187 -1.0106 Cl 1 UNK -0.0835 3 O -2.6900 0.1125 0.2761 O.3 1 UNK -0.3310 4 O1 -4.4737 1.3697 1.1274 O.3 1 UNK -0.3373 5 O2 -0.3858 -0.7938 1.7338 O.3 1 UNK -0.4893 6 O3 9.5350 0.8158 -1.4263 O.2 1 UNK -0.2759 7 N 4.9292 -0.5179 0.1830 N.3 1 UNK -0.3269 8 N1 7.7230 -0.3496 -0.5556 N.am 1 UNK -0.2987 9 N2 -3.0274 2.6276 -1.0127 N.4 1 UNK -0.1820 10 N3 -2.3046 4.6461 -0.4336 N.4 1 UNK -0.3096 11 C -4.0207 0.5950 -0.0010 C.3 1 UNK 0.2601 12 C1 -2.5130 0.3041 1.6812 C.3 1 UNK 0.1196 13 C2 -3.3213 1.5464 1.9516 C.3 1 UNK 0.0810 14 C3 -3.9417 1.5121 -1.2210 C.3 1 UNK 0.2099 15 C4 -4.9722 -0.5619 -0.2680 C.3 1 UNK 0.0359 16 C5 -1.0439 0.4396 2.0189 C.3 1 UNK 0.1179 17 C6 5.6899 -1.7295 -0.1324 C.3 1 UNK 0.0280 18 C7 5.5995 0.7774 0.0390 C.3 1 UNK 0.0280 19 C8 7.1801 -1.5201 0.1374 C.3 1 UNK 0.0304 20 C9 6.7608 0.6772 -0.9476 C.3 1 UNK 0.0304 21 C10 3.5941 -0.5879 0.5735 C.3 1 UNK 0.0300 22 C11 -4.5278 -1.7627 -0.8211 C.3 1 UNK 0.0508 23 C12 -6.3192 -0.3994 0.0559 C.3 1 UNK -0.0505 24 C13 0.9193 -0.7263 1.3533 C.3 1 UNK 0.1207 25 C14 9.0766 -0.1692 -0.8428 C.2 1 UNK 0.2126 26 C15 2.7838 -1.6223 0.1054 C.3 1 UNK -0.0372 27 C16 3.0670 0.3772 1.4315 C.3 1 UNK -0.0372 28 C17 -1.6911 2.6426 -1.2979 C.3 1 UNK 0.1888 29 C18 -3.3501 3.8517 -0.4963 C.3 1 UNK 0.2455 30 C19 1.4464 -1.6914 0.4953 C.3 1 UNK -0.0182 31 C20 1.7295 0.3082 1.8214 C.3 1 UNK -0.0182 32 C21 -5.4302 -2.8012 -1.0503 C.3 1 UNK -0.0246 33 C22 -7.2216 -1.4380 -0.1733 C.3 1 UNK -0.0429 34 C23 -6.7772 -2.6388 -0.7265 C.3 1 UNK 0.0424 35 C24 -1.2673 3.8986 -0.9323 C.3 1 UNK 0.0703 36 C25 10.0049 -1.2735 -0.4005 C.3 1 UNK 0.0124 37 H -2.2728 5.5726 -0.1021 H 1 UNK 0.1705 38 H1 -2.8383 -0.5136 2.2898 H 1 UNK 0.0654 39 H2 -3.5939 1.6099 2.9843 H 1 UNK 0.0588 40 H3 -2.7877 2.4493 1.7399 H 1 UNK 0.0588 41 H4 -3.6030 0.9410 -2.0601 H 1 UNK 0.1091 42 H5 -4.9179 1.9151 -1.3928 H 1 UNK 0.1091 43 H6 -0.6112 1.2214 1.4304 H 1 UNK 0.0723 44 H7 -0.9320 0.6776 3.0561 H 1 UNK 0.0723 45 H8 5.5510 -1.9721 -1.1653 H 1 UNK 0.0479 46 H9 5.3376 -2.5270 0.4879 H 1 UNK 0.0479 47 H10 5.9741 1.0870 0.9923 H 1 UNK 0.0479 48 H11 4.8935 1.4908 -0.3318 H 1 UNK 0.0479 49 H12 7.3221 -1.3906 1.1900 H 1 UNK 0.0480 50 H13 7.6983 -2.3812 -0.2299 H 1 UNK 0.0480 51 H14 6.3726 0.4359 -1.9151 H 1 UNK 0.0480 52 H15 7.2680 1.6193 -0.9588 H 1 UNK 0.0480 53 H16 -6.6481 0.4891 0.4651 H 1 UNK 0.0623 54 H17 3.1738 -2.3364 -0.5294 H 1 UNK 0.0637 55 H18 3.6666 1.1424 1.7779 H 1 UNK 0.0637 56 H19 -1.1245 1.8792 -1.6994 H 1 UNK 0.1392 57 H20 -4.2993 4.1196 -0.1926 H 1 UNK 0.1598 58 H21 0.8468 -2.4566 0.1489 H 1 UNK 0.0655 59 H22 1.3394 1.0224 2.4561 H 1 UNK 0.0655 60 H23 -5.1013 -3.6897 -1.4594 H 1 UNK 0.0647 61 H24 -8.2182 -1.3180 0.0665 H 1 UNK 0.0632 62 H25 -0.2958 4.2353 -1.0213 H 1 UNK 0.0869 63 H26 11.0095 -1.0255 -0.6730 H 1 UNK 0.0323 64 H27 9.7220 -2.1892 -0.8762 H 1 UNK 0.0323 65 H28 9.9415 -1.3888 0.6614 H 1 UNK 0.0323 @BOND 1 1 22 1 2 2 34 1 3 3 11 1 4 3 12 1 5 4 11 1 6 4 13 1 7 5 16 1 8 5 24 1 9 6 25 2 10 7 17 1 11 7 18 1 12 7 21 1 13 8 19 1 14 8 20 1 15 8 25 am 16 9 14 1 17 9 28 1 18 9 29 1 19 10 29 1 20 10 35 1 21 11 14 1 22 11 15 1 23 12 13 1 24 12 16 1 25 15 22 1 26 15 23 1 27 17 19 1 28 18 20 1 29 21 26 1 30 21 27 1 31 22 32 1 32 23 33 1 33 24 30 1 34 24 31 1 35 25 36 1 36 26 30 1 37 27 31 1 38 28 35 1 39 32 34 1 40 33 34 1 41 10 37 1 42 12 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 18 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 23 53 1 58 26 54 1 59 27 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 33 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @MOLECULE FDBD00881 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.5212 -1.8146 -0.0615 Cl 1 UNK -0.0954 2 Cl1 2.3480 0.9725 -0.0168 Cl 1 UNK -0.0954 3 F -0.2812 0.3042 -1.3497 F 1 UNK -0.1723 4 F1 -0.5778 1.4731 0.4770 F 1 UNK -0.1723 5 O -1.2707 -0.6731 0.4434 O.3 1 UNK -0.3211 6 C -0.2689 0.2391 0.0038 C.3 1 UNK 0.3867 7 C1 1.0991 -0.1813 0.5146 C.3 1 UNK 0.1974 8 C2 -2.5696 -0.3199 -0.0109 C.3 1 UNK 0.0426 9 H 1.0571 -0.1904 1.5837 H 1 UNK 0.0722 10 H1 -3.2796 -1.0359 0.3470 H 1 UNK 0.0526 11 H2 -2.5825 -0.3089 -1.0808 H 1 UNK 0.0526 12 H3 -2.8250 0.6512 0.3589 H 1 UNK 0.0526 @BOND 1 1 7 1 2 2 7 1 3 3 6 1 4 4 6 1 5 5 6 1 6 5 8 1 7 6 7 1 8 7 9 1 9 8 10 1 10 8 11 1 11 8 12 1 @MOLECULE FDBD00882 60 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8657 -2.3022 -1.6205 O.2 1 UNK -0.2422 2 N -3.7323 -0.0407 0.9757 N.2 1 UNK -0.0687 3 N1 -2.5174 -0.1004 -0.9194 N.am 1 UNK -0.1529 4 N2 2.9573 -0.3878 2.4133 N.ar 1 UNK -0.5633 5 N3 3.4280 1.7149 1.7173 N.ar 1 UNK -0.1550 6 N4 2.3752 0.5728 3.1448 N.ar 1 UNK -0.3597 7 N5 2.6266 1.8344 2.7687 N.ar 1 UNK -0.0878 8 C -3.8562 -1.4076 0.4183 C.3 1 UNK 0.2491 9 C1 -3.3502 -2.4446 1.4262 C.3 1 UNK 0.0059 10 C2 -5.3276 -1.7338 0.1427 C.3 1 UNK 0.0059 11 C3 -4.6049 -3.1571 1.9181 C.3 1 UNK -0.0481 12 C4 -5.5249 -3.1341 0.7100 C.3 1 UNK -0.0481 13 C5 -3.0232 -1.3695 -0.8479 C.2 1 UNK 0.3556 14 C6 -2.9638 0.5930 0.1453 C.2 1 UNK 0.2916 15 C7 -2.5801 2.0239 0.3462 C.3 1 UNK 0.0509 16 C8 -1.6531 0.3847 -1.9809 C.3 1 UNK 0.1137 17 C9 -3.6198 2.9575 -0.2635 C.3 1 UNK -0.0424 18 C10 -0.2011 0.1677 -1.6665 C.ar 1 UNK -0.0077 19 C11 -3.2945 4.4341 -0.0257 C.3 1 UNK -0.0554 20 C12 0.2160 -1.0551 -1.1540 C.ar 1 UNK -0.0544 21 C13 0.7113 1.1916 -1.8910 C.ar 1 UNK -0.0544 22 C14 -4.3813 5.3393 -0.5850 C.3 1 UNK -0.0653 23 C15 1.5650 -1.2567 -0.8617 C.ar 1 UNK -0.0536 24 C16 2.0604 0.9901 -1.5989 C.ar 1 UNK -0.0536 25 C17 2.4871 -0.2342 -1.0842 C.ar 1 UNK -0.0173 26 C18 3.8865 -0.4436 -0.7819 C.ar 1 UNK -0.0104 27 C19 4.4203 -0.1497 0.4754 C.ar 1 UNK -0.0111 28 C20 4.7155 -0.9546 -1.7834 C.ar 1 UNK -0.0535 29 C21 5.7748 -0.3654 0.7291 C.ar 1 UNK -0.0537 30 C22 6.0700 -1.1702 -1.5296 C.ar 1 UNK -0.0611 31 C23 3.6022 0.3788 1.5361 C.ar 1 UNK 0.0027 32 C24 6.5997 -0.8757 -0.2734 C.ar 1 UNK -0.0612 33 H 1.7967 0.3638 3.9135 H 1 UNK 0.1651 34 H1 -2.8463 -1.9649 2.2392 H 1 UNK 0.0316 35 H2 -2.6471 -3.1223 0.9887 H 1 UNK 0.0316 36 H3 -5.5267 -1.7208 -0.9085 H 1 UNK 0.0316 37 H4 -5.9907 -1.0201 0.5852 H 1 UNK 0.0316 38 H5 -5.0432 -2.6339 2.7422 H 1 UNK 0.0267 39 H6 -4.4089 -4.1474 2.2728 H 1 UNK 0.0267 40 H7 -5.2398 -3.8796 -0.0026 H 1 UNK 0.0267 41 H8 -6.5444 -3.3449 0.9572 H 1 UNK 0.0267 42 H9 -1.6336 2.2015 -0.1202 H 1 UNK 0.0387 43 H10 -2.5216 2.2175 1.3969 H 1 UNK 0.0387 44 H11 -1.8249 1.4323 -2.1148 H 1 UNK 0.0783 45 H12 -1.8840 -0.1620 -2.8713 H 1 UNK 0.0783 46 H13 -4.5725 2.7416 0.1731 H 1 UNK 0.0271 47 H14 -3.6243 2.7922 -1.3207 H 1 UNK 0.0271 48 H15 -2.3665 4.6676 -0.5045 H 1 UNK 0.0263 49 H16 -3.2295 4.5987 1.0296 H 1 UNK 0.0263 50 H17 -0.4686 -1.8098 -0.9906 H 1 UNK 0.0622 51 H18 0.3925 2.0962 -2.2718 H 1 UNK 0.0622 52 H19 -4.4619 5.1891 -1.6413 H 1 UNK 0.0230 53 H20 -4.1310 6.3608 -0.3880 H 1 UNK 0.0230 54 H21 -5.3156 5.1048 -0.1191 H 1 UNK 0.0230 55 H22 1.8807 -2.1624 -0.4808 H 1 UNK 0.0624 56 H23 2.7427 1.7467 -1.7636 H 1 UNK 0.0624 57 H24 4.3249 -1.1731 -2.7133 H 1 UNK 0.0624 58 H25 6.1667 -0.1474 1.6586 H 1 UNK 0.0624 59 H26 6.6802 -1.5476 -2.2713 H 1 UNK 0.0618 60 H27 7.6018 -1.0353 -0.0856 H 1 UNK 0.0618 @BOND 1 1 13 2 2 2 8 1 3 2 14 2 4 3 13 am 5 3 14 1 6 3 16 1 7 4 6 ar 8 4 31 ar 9 5 7 ar 10 5 31 ar 11 6 7 ar 12 8 9 1 13 8 10 1 14 8 13 1 15 9 11 1 16 10 12 1 17 11 12 1 18 14 15 1 19 15 17 1 20 16 18 1 21 17 19 1 22 18 20 ar 23 18 21 ar 24 19 22 1 25 20 23 ar 26 21 24 ar 27 23 25 ar 28 24 25 ar 29 25 26 1 30 26 27 ar 31 26 28 ar 32 27 29 ar 33 27 31 1 34 28 30 ar 35 29 32 ar 36 30 32 ar 37 6 33 1 38 9 34 1 39 9 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 19 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 22 54 1 59 23 55 1 60 24 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 32 60 1 @MOLECULE FDBD00883 55 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.8987 -1.0731 0.4811 O.3 1 UNK -0.4573 2 O1 -4.2587 2.0041 1.1138 O.3 1 UNK -0.3732 3 O2 -2.4846 -3.3814 -0.4822 O.2 1 UNK -0.2143 4 O3 -6.5902 0.8228 1.4641 O.2 1 UNK -0.2472 5 O4 6.5238 1.7213 -0.2863 O.3 1 UNK -0.5063 6 N -1.1115 -1.5313 -0.2871 N.ar 1 UNK -0.1253 7 N1 1.0072 1.3653 -0.0309 N.ar 1 UNK -0.2402 8 N2 5.7879 -1.4264 0.7170 N.4 1 UNK 0.2343 9 C -4.5486 0.9591 0.1823 C.3 1 UNK 0.1880 10 C1 -3.3520 0.0593 0.0396 C.ar 1 UNK 0.0171 11 C2 -0.9637 -0.1644 -0.1178 C.ar 1 UNK 0.2307 12 C3 0.2013 -2.1915 -0.4415 C.3 1 UNK 0.1756 13 C4 -3.5236 -1.2631 -0.1376 C.ar 1 UNK 0.1103 14 C5 1.1470 -1.0399 -0.3452 C.ar 1 UNK 0.0490 15 C6 0.4575 0.1494 -0.1558 C.ar 1 UNK 0.1440 16 C7 -2.0180 0.6400 0.0387 C.ar 1 UNK 0.0185 17 C8 -2.3363 -2.1727 -0.3181 C.ar 1 UNK 0.4157 18 C9 -4.9470 1.5847 -1.1564 C.3 1 UNK -0.0120 19 C10 -4.8863 -1.8657 -0.1772 C.3 1 UNK 0.1275 20 C11 -5.7527 0.2392 0.7784 C.2 1 UNK 0.3441 21 C12 2.5193 -0.9975 -0.4147 C.ar 1 UNK -0.0406 22 C13 3.1522 0.2504 -0.2901 C.ar 1 UNK 0.0126 23 C14 2.3533 1.4134 -0.0986 C.ar 1 UNK 0.0726 24 C15 4.5504 0.3591 -0.3522 C.ar 1 UNK 0.0475 25 C16 -6.1327 2.5146 -0.9974 C.3 1 UNK -0.0618 26 C17 5.4196 -0.8462 -0.5529 C.3 1 UNK -0.0023 27 C18 3.0023 2.6377 0.0217 C.ar 1 UNK -0.0322 28 C19 5.1684 1.6004 -0.2281 C.ar 1 UNK 0.1258 29 C20 4.3943 2.7390 -0.0414 C.ar 1 UNK -0.0177 30 C21 6.5292 -0.4645 1.5436 C.3 1 UNK -0.0430 31 C22 6.5907 -2.6424 0.5309 C.3 1 UNK -0.0430 32 H -3.4949 2.5136 0.8008 H 1 UNK 0.2113 33 H1 7.0570 0.9611 -0.4118 H 1 UNK 0.2921 34 H2 4.9237 -1.6748 1.1985 H 1 UNK 0.2031 35 H3 0.2805 -2.6803 -1.3900 H 1 UNK 0.1080 36 H4 0.3838 -2.9587 0.2816 H 1 UNK 0.1080 37 H5 -1.8887 1.6570 0.1571 H 1 UNK 0.0688 38 H6 -5.2047 0.8052 -1.8426 H 1 UNK 0.0299 39 H7 -4.1183 2.1532 -1.5238 H 1 UNK 0.0299 40 H8 -5.1696 -1.9899 -1.2015 H 1 UNK 0.0752 41 H9 -4.8292 -2.7949 0.3502 H 1 UNK 0.0752 42 H10 3.0697 -1.8592 -0.5546 H 1 UNK 0.0630 43 H11 -6.9723 1.9623 -0.6301 H 1 UNK 0.0231 44 H12 -6.3769 2.9465 -1.9454 H 1 UNK 0.0231 45 H13 -5.8861 3.2917 -0.3044 H 1 UNK 0.0231 46 H14 4.8855 -1.5724 -1.1293 H 1 UNK 0.0868 47 H15 6.3098 -0.5471 -1.0658 H 1 UNK 0.0868 48 H16 2.4415 3.4928 0.1611 H 1 UNK 0.0640 49 H17 4.8484 3.6611 0.0508 H 1 UNK 0.0655 50 H18 7.4390 -0.1957 1.0488 H 1 UNK 0.0778 51 H19 6.7558 -0.9082 2.4905 H 1 UNK 0.0778 52 H20 5.9327 0.4110 1.6936 H 1 UNK 0.0778 53 H21 7.5012 -2.3949 0.0262 H 1 UNK 0.0778 54 H22 6.0389 -3.3480 -0.0544 H 1 UNK 0.0778 55 H23 6.8168 -3.0701 1.4853 H 1 UNK 0.0778 @BOND 1 1 19 1 2 1 20 1 3 2 9 1 4 3 17 2 5 4 20 2 6 5 28 1 7 6 11 ar 8 6 12 1 9 6 17 ar 10 7 15 ar 11 7 23 ar 12 8 26 1 13 8 30 1 14 8 31 1 15 9 10 1 16 9 18 1 17 9 20 1 18 10 13 ar 19 10 16 ar 20 11 15 1 21 11 16 ar 22 12 14 1 23 13 17 ar 24 13 19 1 25 14 15 ar 26 14 21 ar 27 18 25 1 28 21 22 ar 29 22 23 ar 30 22 24 ar 31 23 27 ar 32 24 26 1 33 24 28 ar 34 27 29 ar 35 28 29 ar 36 2 32 1 37 5 33 1 38 8 34 1 39 12 35 1 40 12 36 1 41 16 37 1 42 18 38 1 43 18 39 1 44 19 40 1 45 19 41 1 46 21 42 1 47 25 43 1 48 25 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 31 55 1 @MOLECULE FDBD00884 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5518 0.5222 -0.7627 O.3 1 UNK -0.4310 2 O1 2.0959 0.5976 0.9431 O.2 1 UNK -0.2267 3 N 2.2149 2.0346 -0.8481 N.am 1 UNK -0.2950 4 C -0.1217 -0.5538 -0.1055 C.3 1 UNK 0.1745 5 C1 -1.3134 -0.9700 -0.9816 C.3 1 UNK -0.0013 6 C2 -0.5995 -0.0788 1.2764 C.3 1 UNK -0.0013 7 C3 -2.3782 0.1249 -1.0732 C.3 1 UNK -0.0485 8 C4 -1.6634 1.0156 1.1771 C.3 1 UNK -0.0485 9 C5 -2.8385 0.5788 0.3082 C.3 1 UNK -0.0527 10 C6 0.8158 -1.6812 0.0374 C.1 1 UNK -0.0581 11 C7 1.6562 1.0097 -0.1252 C.2 1 UNK 0.3991 12 C8 1.5800 -2.5997 0.1540 C.1 1 UNK -0.1153 13 H 1.8086 2.3147 -1.7000 H 1 UNK 0.1482 14 H1 3.0218 2.4894 -0.5146 H 1 UNK 0.1482 15 H2 -1.7583 -1.8482 -0.5624 H 1 UNK 0.0314 16 H3 -0.9452 -1.1515 -1.9697 H 1 UNK 0.0314 17 H4 0.2399 0.3051 1.8176 H 1 UNK 0.0314 18 H5 -1.0370 -0.9167 1.7777 H 1 UNK 0.0314 19 H6 -3.2208 -0.2547 -1.6124 H 1 UNK 0.0267 20 H7 -1.9497 0.9666 -1.5760 H 1 UNK 0.0267 21 H8 -1.2219 1.8914 0.7494 H 1 UNK 0.0267 22 H9 -2.0312 1.2153 2.1619 H 1 UNK 0.0267 23 H10 -3.3435 -0.2324 0.7897 H 1 UNK 0.0265 24 H11 -3.4922 1.4168 0.1842 H 1 UNK 0.0265 25 H12 2.2127 -3.3602 0.2505 H 1 UNK 0.1229 @BOND 1 1 4 1 2 1 11 1 3 2 11 2 4 3 11 am 5 4 5 1 6 4 6 1 7 4 10 1 8 5 7 1 9 6 8 1 10 7 9 1 11 8 9 1 12 10 12 3 13 3 13 1 14 3 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 12 25 1 @MOLECULE FDBD00885 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1748 0.1348 -1.4334 S.O2 1 UNK 0.0609 2 O 1.4633 -1.1317 -2.0808 O.2 1 UNK -0.1528 3 O1 1.2883 1.3665 -2.1926 O.2 1 UNK -0.1528 4 O2 -5.0133 1.0624 0.7619 O.co2 1 UNK -0.5446 5 O3 -5.0391 -1.2043 0.9289 O.co2 1 UNK -0.5446 6 N 2.1036 0.2643 0.0138 N.3 1 UNK -0.1766 7 C 1.8466 1.4271 0.9010 C.3 1 UNK 0.0203 8 C1 2.3590 -0.9781 0.7864 C.3 1 UNK 0.0203 9 C2 3.1099 1.7908 1.6772 C.3 1 UNK -0.0414 10 C3 3.6310 -1.6597 0.2882 C.3 1 UNK -0.0414 11 C4 -0.4846 0.0462 -0.8211 C.ar 1 UNK 0.1055 12 C5 4.2440 2.1763 0.7399 C.3 1 UNK -0.0641 13 C6 3.9037 -2.9477 1.0498 C.3 1 UNK -0.0641 14 C7 -1.0308 -1.1913 -0.5348 C.ar 1 UNK -0.0347 15 C8 -1.1990 1.2164 -0.6425 C.ar 1 UNK -0.0347 16 C9 -2.3379 -1.2612 -0.0527 C.ar 1 UNK -0.0511 17 C10 -2.5060 1.1466 -0.1604 C.ar 1 UNK -0.0511 18 C11 -3.0755 -0.0922 0.1344 C.ar 1 UNK -0.0026 19 C12 -4.4382 -0.1651 0.6368 C.2 1 UNK 0.0717 20 H 1.0674 1.1791 1.5911 H 1 UNK 0.0444 21 H1 1.5532 2.2638 0.3020 H 1 UNK 0.0444 22 H2 1.5309 -1.6450 0.6663 H 1 UNK 0.0444 23 H3 2.4804 -0.7269 1.8194 H 1 UNK 0.0444 24 H4 3.4133 0.9485 2.2632 H 1 UNK 0.0275 25 H5 2.8907 2.6296 2.3042 H 1 UNK 0.0275 26 H6 4.4581 -0.9942 0.4219 H 1 UNK 0.0275 27 H7 3.5016 -1.9005 -0.7463 H 1 UNK 0.0275 28 H8 4.4779 1.3484 0.1036 H 1 UNK 0.0230 29 H9 5.1075 2.4398 1.3143 H 1 UNK 0.0230 30 H10 3.9445 3.0119 0.1424 H 1 UNK 0.0230 31 H11 4.0361 -2.7267 2.0883 H 1 UNK 0.0230 32 H12 4.7908 -3.4074 0.6670 H 1 UNK 0.0230 33 H13 3.0760 -3.6151 0.9299 H 1 UNK 0.0230 34 H14 -0.4788 -2.0518 -0.6759 H 1 UNK 0.0637 35 H15 -0.7710 2.1292 -0.8629 H 1 UNK 0.0637 36 H16 -2.7591 -2.1777 0.1655 H 1 UNK 0.0625 37 H17 -3.0517 2.0115 -0.0218 H 1 UNK 0.0625 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 11 1 5 4 19 ar 6 5 19 ar 7 6 7 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 12 1 12 10 13 1 13 11 14 ar 14 11 15 ar 15 14 16 ar 16 15 17 ar 17 16 18 ar 18 17 18 ar 19 18 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1 34 14 34 1 35 15 35 1 36 16 36 1 37 17 37 1 @MOLECULE FDBD00886 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.1187 2.0466 0.0009 S.2 1 UNK -0.0279 2 N 1.0761 1.4734 -0.0010 N.2 1 UNK -0.2360 3 N1 0.1675 -1.8530 0.0008 N.2 1 UNK -0.1575 4 N2 2.1647 -0.4774 0.0006 N.2 1 UNK -0.1882 5 N3 -1.9565 -0.6779 -0.0012 N.am 1 UNK -0.2988 6 C 0.1057 0.5068 0.0004 C.2 1 UNK 0.2732 7 C1 0.8167 -0.6738 0.0011 C.2 1 UNK 0.4174 8 C2 -1.3361 0.5674 0.0004 C.2 1 UNK 0.1464 9 C3 2.2905 0.8340 -0.0010 C.2 1 UNK 0.2479 10 C4 -1.2100 -1.7461 -0.0010 C.2 1 UNK 0.2478 11 H 0.9296 2.4469 -0.0018 H 1 UNK 0.3110 12 H1 0.6352 -2.7193 0.0018 H 1 UNK 0.4583 13 H2 2.8777 -1.1563 0.0013 H 1 UNK 0.3167 14 H3 -2.9383 -0.7506 -0.0025 H 1 UNK 0.1715 15 H4 3.1985 1.3245 -0.0021 H 1 UNK 0.1583 16 H5 -1.7220 -2.6421 -0.0024 H 1 UNK 0.1599 @BOND 1 1 8 2 2 2 6 2 3 2 9 1 4 3 7 2 5 3 10 1 6 4 7 1 7 4 9 2 8 5 8 1 9 5 10 2 10 6 7 1 11 6 8 1 12 2 11 1 13 3 12 1 14 4 13 1 15 5 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBD00887 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5528 -1.0418 1.1477 O.3 1 UNK -0.3505 2 O1 1.3086 0.3278 -1.7249 O.2 1 UNK -0.2945 3 O2 -0.1448 -1.2875 1.2467 O.2 1 UNK -0.2731 4 N -0.2209 -2.3899 -0.7789 N.am 1 UNK -0.3271 5 C 2.7115 -0.8639 -0.2558 C.3 1 UNK 0.1519 6 C1 1.8776 -1.9699 0.2891 C.3 1 UNK 0.1678 7 C2 2.0431 0.3766 -0.7467 C.2 1 UNK 0.1652 8 C3 2.3705 1.6391 0.0265 C.3 1 UNK 0.0120 9 C4 0.4161 -1.8440 0.3100 C.2 1 UNK 0.2424 10 C5 1.2647 2.6933 -0.0315 C.3 1 UNK -0.0280 11 C6 -0.0172 2.2078 0.5846 C.2 1 UNK -0.0872 12 C7 -1.1923 2.1814 -0.0615 C.2 1 UNK -0.0842 13 C8 -2.4724 1.6990 0.5554 C.3 1 UNK -0.0166 14 C9 -3.0909 0.5952 -0.2522 C.2 1 UNK -0.0845 15 C10 -3.3933 -0.6128 0.2457 C.2 1 UNK -0.0907 16 C11 -4.0130 -1.7102 -0.5543 C.3 1 UNK -0.0468 17 H -1.2023 -2.3499 -0.8463 H 1 UNK 0.1450 18 H1 0.3042 -2.8209 -1.4914 H 1 UNK 0.1450 19 H2 3.5012 -0.8380 -0.9773 H 1 UNK 0.0707 20 H3 1.8525 -3.0249 0.1125 H 1 UNK 0.0724 21 H4 3.2646 2.0633 -0.3804 H 1 UNK 0.0345 22 H5 2.4851 1.3590 1.0528 H 1 UNK 0.0345 23 H6 1.0813 2.9440 -1.0554 H 1 UNK 0.0311 24 H7 1.5943 3.5452 0.5257 H 1 UNK 0.0311 25 H8 0.0081 1.8755 1.5613 H 1 UNK 0.0569 26 H9 -1.2176 2.5118 -1.0389 H 1 UNK 0.0572 27 H10 -3.1608 2.5162 0.6117 H 1 UNK 0.0350 28 H11 -2.2522 1.3183 1.5308 H 1 UNK 0.0350 29 H12 -3.2951 0.7762 -1.2475 H 1 UNK 0.0572 30 H13 -3.1854 -0.7943 1.2401 H 1 UNK 0.0566 31 H14 -4.1680 -1.3756 -1.5588 H 1 UNK 0.0272 32 H15 -4.9524 -1.9816 -0.1198 H 1 UNK 0.0272 33 H16 -3.3628 -2.5600 -0.5577 H 1 UNK 0.0272 @BOND 1 1 5 1 2 1 6 1 3 2 7 2 4 3 9 2 5 4 9 am 6 5 6 1 7 5 7 1 8 6 9 1 9 7 8 1 10 8 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 1 15 14 15 2 16 15 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 16 33 1 @MOLECULE FDBD00888 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3228 -1.0400 1.5852 O.2 1 UNK -0.2702 2 N -3.8653 -0.0599 -0.0228 N.4 1 UNK 0.2359 3 N1 -0.2415 0.7861 0.2733 N.am 1 UNK -0.3063 4 N2 6.0224 0.1982 -0.9225 N.pl3 1 UNK -0.3580 5 C -2.4447 -0.0640 -0.3704 C.3 1 UNK -0.0160 6 C1 -4.6173 -0.9197 -0.9361 C.3 1 UNK -0.0348 7 C2 -4.3946 1.3030 -0.0514 C.3 1 UNK -0.0348 8 C3 -1.6610 0.8043 0.6094 C.3 1 UNK 0.0520 9 C4 -4.0805 -2.3409 -0.9193 C.3 1 UNK -0.0245 10 C5 -5.8550 1.3336 0.3668 C.3 1 UNK -0.0245 11 C6 0.6480 -0.1531 0.8002 C.2 1 UNK 0.2442 12 C7 2.0594 -0.0597 0.3484 C.ar 1 UNK 0.0368 13 C8 3.0579 -0.5236 1.1801 C.ar 1 UNK -0.0479 14 C9 2.3287 0.4871 -0.8896 C.ar 1 UNK -0.0479 15 C10 4.3838 -0.4369 0.7552 C.ar 1 UNK -0.0403 16 C11 3.6545 0.5738 -1.3144 C.ar 1 UNK -0.0403 17 C12 4.6821 0.1118 -0.4921 C.ar 1 UNK 0.0246 18 H -3.9675 -0.4262 0.9236 H 1 UNK 0.2034 19 H1 0.1040 1.4643 -0.3511 H 1 UNK 0.1492 20 H2 6.7478 -0.1279 -0.3422 H 1 UNK 0.1423 21 H3 6.2326 0.5846 -1.8033 H 1 UNK 0.1423 22 H4 -2.3219 0.3215 -1.3610 H 1 UNK 0.0830 23 H5 -2.0756 -1.0671 -0.3210 H 1 UNK 0.0830 24 H6 -4.5381 -0.5283 -1.9288 H 1 UNK 0.0812 25 H7 -5.6390 -0.9395 -0.6190 H 1 UNK 0.0812 26 H8 -4.3078 1.6904 -1.0450 H 1 UNK 0.0812 27 H9 -3.8324 1.8995 0.6363 H 1 UNK 0.0812 28 H10 -2.0235 1.8098 0.5589 H 1 UNK 0.0515 29 H11 -1.7908 0.4189 1.5991 H 1 UNK 0.0515 30 H12 -3.0579 -2.3397 -1.2343 H 1 UNK 0.0281 31 H13 -4.6579 -2.9481 -1.5847 H 1 UNK 0.0281 32 H14 -4.1476 -2.7358 0.0729 H 1 UNK 0.0281 33 H15 -6.4327 0.7410 -0.3114 H 1 UNK 0.0281 34 H16 -6.2098 2.3429 0.3498 H 1 UNK 0.0281 35 H17 -5.9509 0.9384 1.3565 H 1 UNK 0.0281 36 H18 2.8276 -0.9280 2.1012 H 1 UNK 0.0626 37 H19 1.5619 0.8263 -1.4912 H 1 UNK 0.0626 38 H20 5.1440 -0.7787 1.3637 H 1 UNK 0.0636 39 H21 3.8751 0.9798 -2.2372 H 1 UNK 0.0636 @BOND 1 1 11 2 2 2 5 1 3 2 6 1 4 2 7 1 5 3 8 1 6 3 11 am 7 4 17 1 8 5 8 1 9 6 9 1 10 7 10 1 11 11 12 1 12 12 13 ar 13 12 14 ar 14 13 15 ar 15 14 16 ar 16 15 17 ar 17 16 17 ar 18 2 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 10 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 16 39 1 @MOLECULE FDBD00889 56 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1512 0.7333 2.0984 O.3 1 UNK -0.5065 2 N 2.5549 -0.7006 -0.2129 N.4 1 UNK 0.2388 3 C 2.0564 -0.0340 0.9853 C.3 1 UNK -0.0306 4 C1 0.5828 -0.3895 1.2144 C.3 1 UNK -0.0016 5 C2 -0.3208 0.0243 0.0233 C.3 1 UNK 0.0175 6 C3 2.4423 -2.1536 -0.0781 C.3 1 UNK -0.0264 7 C4 3.9442 -0.3201 -0.4729 C.3 1 UNK -0.0264 8 C5 -1.7277 -0.5516 0.1201 C.ar 1 UNK 0.0019 9 C6 -0.3542 1.5301 -0.2211 C.ar 1 UNK -0.0397 10 C7 3.2552 -2.6383 1.1190 C.3 1 UNK -0.0218 11 C8 2.9130 -2.8210 -1.3663 C.3 1 UNK -0.0218 12 C9 4.8302 -0.7155 0.7050 C.3 1 UNK -0.0218 13 C10 4.0191 1.1806 -0.7355 C.3 1 UNK -0.0218 14 C11 -2.1298 -1.4565 -0.8414 C.ar 1 UNK -0.0516 15 C12 -2.5557 -0.1591 1.1516 C.ar 1 UNK 0.1206 16 C13 -0.5527 1.9893 -1.5051 C.ar 1 UNK -0.0580 17 C14 -0.1851 2.3799 0.8506 C.ar 1 UNK -0.0580 18 C15 -3.4158 -1.9918 -0.7678 C.ar 1 UNK -0.0499 19 C16 -3.8417 -0.6944 1.2251 C.ar 1 UNK -0.0196 20 C17 -4.2717 -1.6108 0.2655 C.ar 1 UNK -0.0554 21 C18 -0.5836 3.3657 -1.7286 C.ar 1 UNK -0.0615 22 C19 -0.2161 3.7564 0.6271 C.ar 1 UNK -0.0615 23 C20 -0.4153 4.2493 -0.6626 C.ar 1 UNK -0.0617 24 C21 -3.8766 -2.9719 -1.7930 C.3 1 UNK -0.0397 25 H -1.2896 1.0995 2.0593 H 1 UNK 0.2921 26 H1 1.9841 -0.4038 -1.0044 H 1 UNK 0.2038 27 H2 2.1500 1.0251 0.8654 H 1 UNK 0.0815 28 H3 2.6291 -0.3581 1.8291 H 1 UNK 0.0815 29 H4 0.2414 0.1136 2.0949 H 1 UNK 0.0326 30 H5 0.5173 -1.4525 1.3179 H 1 UNK 0.0326 31 H6 0.1437 -0.4134 -0.8355 H 1 UNK 0.0400 32 H7 1.4195 -2.4182 0.0915 H 1 UNK 0.0846 33 H8 4.3001 -0.8379 -1.3390 H 1 UNK 0.0846 34 H9 4.2853 -2.3864 0.9762 H 1 UNK 0.0284 35 H10 3.1570 -3.6998 1.2105 H 1 UNK 0.0284 36 H11 2.8933 -2.1685 2.0096 H 1 UNK 0.0284 37 H12 3.9357 -2.5642 -1.5479 H 1 UNK 0.0284 38 H13 2.3101 -2.4840 -2.1835 H 1 UNK 0.0284 39 H14 2.8234 -3.8830 -1.2712 H 1 UNK 0.0284 40 H15 4.4964 -0.2110 1.5875 H 1 UNK 0.0284 41 H16 5.8430 -0.4395 0.4979 H 1 UNK 0.0284 42 H17 4.7724 -1.7733 0.8555 H 1 UNK 0.0284 43 H18 3.6656 1.7111 0.1238 H 1 UNK 0.0284 44 H19 3.4108 1.4255 -1.5810 H 1 UNK 0.0284 45 H20 5.0334 1.4578 -0.9335 H 1 UNK 0.0284 46 H21 -1.4895 -1.7325 -1.6023 H 1 UNK 0.0624 47 H22 -0.6762 1.3270 -2.2869 H 1 UNK 0.0620 48 H23 -0.0383 2.0048 1.8008 H 1 UNK 0.0620 49 H24 -4.4750 -0.4124 1.9895 H 1 UNK 0.0654 50 H25 -5.2231 -2.0069 0.3200 H 1 UNK 0.0621 51 H26 -0.7310 3.7303 -2.6827 H 1 UNK 0.0618 52 H27 -0.0917 4.4102 1.4159 H 1 UNK 0.0618 53 H28 -0.4381 5.2677 -0.8280 H 1 UNK 0.0618 54 H29 -3.0928 -3.1424 -2.5012 H 1 UNK 0.0278 55 H30 -4.7354 -2.5821 -2.2984 H 1 UNK 0.0278 56 H31 -4.1322 -3.8944 -1.3150 H 1 UNK 0.0278 @BOND 1 1 15 1 2 2 3 1 3 2 6 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 ar 14 8 15 ar 15 9 16 ar 16 9 17 ar 17 14 18 ar 18 15 19 ar 19 16 21 ar 20 17 22 ar 21 18 20 ar 22 18 24 1 23 19 20 ar 24 21 23 ar 25 22 23 ar 26 1 25 1 27 2 26 1 28 3 27 1 29 3 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 10 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 11 39 1 41 12 40 1 42 12 41 1 43 12 42 1 44 13 43 1 45 13 44 1 46 13 45 1 47 14 46 1 48 16 47 1 49 17 48 1 50 19 49 1 51 20 50 1 52 21 51 1 53 22 52 1 54 23 53 1 55 24 54 1 56 24 55 1 57 24 56 1 @MOLECULE FDBD00890 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0364 -0.0372 0.6196 N.4 1 UNK 0.2441 2 C -0.6660 0.4760 0.5324 C.3 1 UNK -0.0190 3 C1 0.1369 -0.3694 -0.4730 C.3 1 UNK 0.0153 4 C2 -0.7293 1.9517 0.1379 C.3 1 UNK -0.0213 5 C3 1.6315 -0.2877 -0.2739 C.ar 1 UNK -0.0421 6 C4 -2.6926 0.0430 -0.6836 C.3 1 UNK 0.0307 7 C5 -2.7943 0.7068 1.6232 C.3 1 UNK -0.0419 8 C6 2.3523 0.6922 -0.9378 C.ar 1 UNK -0.0584 9 C7 2.2549 -1.1936 0.5694 C.ar 1 UNK -0.0584 10 C8 3.7329 0.7680 -0.7539 C.ar 1 UNK -0.0615 11 C9 3.6356 -1.1177 0.7533 C.ar 1 UNK -0.0615 12 C10 4.3744 -0.1368 0.0916 C.ar 1 UNK -0.0617 13 C11 -4.0456 -0.5185 -0.6242 C.1 1 UNK -0.0562 14 C12 -5.1545 -0.9769 -0.5811 C.1 1 UNK -0.1140 15 H -2.0012 -1.0164 0.9029 H 1 UNK 0.2043 16 H1 -0.1632 0.4030 1.4741 H 1 UNK 0.0852 17 H2 -0.0919 -0.0279 -1.4609 H 1 UNK 0.0368 18 H3 -0.1447 -1.3903 -0.3199 H 1 UNK 0.0368 19 H4 -1.2294 2.0482 -0.8031 H 1 UNK 0.0284 20 H5 0.2636 2.3419 0.0558 H 1 UNK 0.0284 21 H6 -1.2665 2.4979 0.8849 H 1 UNK 0.0284 22 H7 -2.1170 -0.5053 -1.3998 H 1 UNK 0.0959 23 H8 -2.7620 1.0721 -0.9683 H 1 UNK 0.0959 24 H9 -2.8418 1.7381 1.3421 H 1 UNK 0.0778 25 H10 -2.3107 0.6181 2.5735 H 1 UNK 0.0778 26 H11 -3.7854 0.3090 1.6889 H 1 UNK 0.0778 27 H12 1.8724 1.3592 -1.5621 H 1 UNK 0.0620 28 H13 1.7032 -1.9171 1.0565 H 1 UNK 0.0620 29 H14 4.2796 1.4936 -1.2435 H 1 UNK 0.0618 30 H15 4.1104 -1.7872 1.3789 H 1 UNK 0.0618 31 H16 5.3958 -0.0806 0.2277 H 1 UNK 0.0618 32 H17 -6.0725 -1.3564 -0.5454 H 1 UNK 0.1230 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 1 5 2 4 1 6 3 5 1 7 5 8 ar 8 5 9 ar 9 6 13 1 10 8 10 ar 11 9 11 ar 12 10 12 ar 13 11 12 ar 14 13 14 3 15 1 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 10 29 1 30 11 30 1 31 12 31 1 32 14 32 1 @MOLECULE FDBD00891 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -7.1677 -2.9104 -0.1781 Cl 1 UNK -0.0835 2 O 2.2890 0.6715 -0.9147 O.3 1 UNK -0.4750 3 O1 5.4499 -0.2834 0.5466 O.3 1 UNK -0.4592 4 O2 4.8903 0.3151 -1.6056 O.2 1 UNK -0.2463 5 O3 -3.5203 2.5472 0.7281 O.2 1 UNK -0.2867 6 C 3.1686 0.2339 0.1123 C.3 1 UNK 0.2005 7 C1 3.1323 1.2614 1.2423 C.3 1 UNK -0.0145 8 C2 2.6856 -1.1288 0.5988 C.3 1 UNK -0.0145 9 C3 4.5839 0.0898 -0.4408 C.2 1 UNK 0.3511 10 C4 6.5884 -1.0379 0.1189 C.3 1 UNK 0.0976 11 C5 0.9909 0.8561 -0.6143 C.ar 1 UNK 0.1221 12 C6 0.0714 -0.1950 -0.7468 C.ar 1 UNK -0.0192 13 C7 0.5335 2.1038 -0.1650 C.ar 1 UNK -0.0192 14 C8 -1.7171 1.2426 0.0088 C.ar 1 UNK 0.0225 15 C9 7.4659 -1.3458 1.3225 C.3 1 UNK -0.0280 16 C10 6.1163 -2.3052 -0.5775 C.3 1 UNK -0.0280 17 C11 -1.2750 -0.0029 -0.4371 C.ar 1 UNK -0.0475 18 C12 -0.8129 2.2960 0.1449 C.ar 1 UNK -0.0475 19 C13 -3.1213 1.4424 0.3310 C.2 1 UNK 0.1931 20 C14 -4.1349 0.3522 0.2039 C.ar 1 UNK 0.0223 21 C15 -4.3669 -0.4604 1.2892 C.ar 1 UNK -0.0495 22 C16 -4.7952 0.2047 -0.9937 C.ar 1 UNK -0.0495 23 C17 -5.3130 -1.4785 1.1699 C.ar 1 UNK -0.0427 24 C18 -5.7413 -0.8133 -1.1128 C.ar 1 UNK -0.0427 25 C19 -6.0002 -1.6549 -0.0311 C.ar 1 UNK 0.0410 26 H 2.1329 1.3466 1.6149 H 1 UNK 0.0273 27 H1 3.4569 2.2111 0.8714 H 1 UNK 0.0273 28 H2 3.7817 0.9461 2.0321 H 1 UNK 0.0273 29 H3 1.6933 -1.0372 0.9886 H 1 UNK 0.0273 30 H4 3.3392 -1.4853 1.3673 H 1 UNK 0.0273 31 H5 2.6855 -1.8197 -0.2182 H 1 UNK 0.0273 32 H6 7.1727 -0.4763 -0.5797 H 1 UNK 0.0728 33 H7 0.3939 -1.1183 -1.0762 H 1 UNK 0.0654 34 H8 1.1987 2.8861 -0.0629 H 1 UNK 0.0654 35 H9 6.9043 -1.9085 2.0387 H 1 UNK 0.0265 36 H10 7.7953 -0.4301 1.7673 H 1 UNK 0.0265 37 H11 8.3154 -1.9154 1.0082 H 1 UNK 0.0265 38 H12 5.5279 -2.8869 0.1009 H 1 UNK 0.0265 39 H13 6.9646 -2.8757 -0.8935 H 1 UNK 0.0265 40 H14 5.5243 -2.0444 -1.4298 H 1 UNK 0.0265 41 H15 -1.9440 -0.7822 -0.5379 H 1 UNK 0.0626 42 H16 -1.1400 3.2175 0.4748 H 1 UNK 0.0626 43 H17 -3.8522 -0.3199 2.1726 H 1 UNK 0.0625 44 H18 -4.5949 0.8337 -1.7870 H 1 UNK 0.0625 45 H19 -5.5045 -2.1012 1.9702 H 1 UNK 0.0632 46 H20 -6.2498 -0.9438 -2.0013 H 1 UNK 0.0632 @BOND 1 1 25 1 2 2 6 1 3 2 11 1 4 3 9 1 5 3 10 1 6 4 9 2 7 5 19 2 8 6 7 1 9 6 8 1 10 6 9 1 11 10 15 1 12 10 16 1 13 11 12 ar 14 11 13 ar 15 12 17 ar 16 13 18 ar 17 14 17 ar 18 14 18 ar 19 14 19 1 20 19 20 1 21 20 21 ar 22 20 22 ar 23 21 23 ar 24 22 24 ar 25 23 25 ar 26 24 25 ar 27 7 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 8 31 1 33 10 32 1 34 12 33 1 35 13 34 1 36 15 35 1 37 15 36 1 38 15 37 1 39 16 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 24 46 1 @MOLECULE FDBD00892 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 S 5.5653 8.5904 0.2276 S.3 1 UNK -0.0784 2 S1 5.8469 0.2283 0.3349 S.3 1 UNK -0.0784 3 O -0.9574 1.8888 0.8066 O.2 1 UNK -0.2873 4 O1 5.4563 7.9403 -1.0692 O.3 1 UNK -0.7245 5 O2 5.4208 0.1952 -1.0561 O.3 1 UNK -0.7245 6 O3 9.3040 9.9512 -0.1999 O.3 1 UNK -0.3934 7 O4 9.6788 1.1012 -0.4490 O.3 1 UNK -0.3934 8 O5 4.9324 7.7637 1.2372 O.2 1 UNK -0.1853 9 O6 4.9110 9.8838 0.1830 O.2 1 UNK -0.1853 10 O7 6.0019 -1.1283 0.8212 O.2 1 UNK -0.1853 11 O8 4.8505 0.9105 1.1367 O.2 1 UNK -0.1853 12 N 1.7913 11.1347 -0.2444 N.pl3 1 UNK -0.2512 13 N1 -0.2112 10.7263 0.6688 N.pl3 1 UNK -0.2512 14 N2 3.1781 -1.9944 -0.8762 N.pl3 1 UNK -0.2466 15 N3 1.2246 -2.5334 -0.0059 N.2 1 UNK -0.0994 16 C 1.5605 6.1984 -0.2524 C.ar 1 UNK -0.0250 17 C1 1.1002 2.5905 -0.0834 C.2 1 UNK 0.0217 18 C2 1.1089 8.9555 0.0197 C.ar 1 UNK 0.0589 19 C3 1.8028 4.9342 -0.3842 C.2 1 UNK -0.0539 20 C4 0.8481 3.8969 0.0406 C.2 1 UNK -0.0504 21 C5 0.3662 6.6646 0.3074 C.ar 1 UNK -0.0538 22 C6 2.5218 7.1152 -0.6830 C.ar 1 UNK -0.0538 23 C7 0.1440 8.0370 0.4455 C.ar 1 UNK -0.0466 24 C8 2.2979 8.4872 -0.5468 C.ar 1 UNK -0.0466 25 C9 0.1288 1.5725 0.3500 C.2 1 UNK 0.1869 26 C10 2.3667 2.1121 -0.6601 C.2 1 UNK -0.0501 27 C11 1.6658 -0.2193 -0.2860 C.2 1 UNK 0.0684 28 C12 0.4876 0.1503 0.2278 C.2 1 UNK 0.0005 29 C13 2.6193 0.8038 -0.7550 C.2 1 UNK -0.0461 30 C14 0.8955 10.2780 0.1498 C.2 1 UNK 0.2584 31 C15 7.3191 8.8258 0.6315 C.3 1 UNK 0.0777 32 C16 7.4309 1.1092 0.4578 C.3 1 UNK 0.0777 33 C17 2.0246 -1.6446 -0.3880 C.2 1 UNK 0.3082 34 C18 7.9283 9.6918 -0.4870 C.3 1 UNK 0.0626 35 C19 8.4529 0.3659 -0.4214 C.3 1 UNK 0.0626 36 H 9.6844 10.4966 -0.9061 H 1 UNK 0.2095 37 H1 10.3237 0.6339 -1.0027 H 1 UNK 0.2095 38 H2 1.6263 12.1002 -0.1452 H 1 UNK 0.2882 39 H3 2.6343 10.8176 -0.6420 H 1 UNK 0.2882 40 H4 -0.3554 11.6960 0.7586 H 1 UNK 0.2882 41 H5 -0.9039 10.0955 0.9715 H 1 UNK 0.2882 42 H6 3.4156 -2.9475 -0.9434 H 1 UNK 0.2884 43 H7 3.8138 -1.3062 -1.1786 H 1 UNK 0.2884 44 H8 1.4731 -3.4833 -0.0780 H 1 UNK 0.3633 45 H9 2.6995 4.6418 -0.8031 H 1 UNK 0.0624 46 H10 -0.0522 4.1907 0.4507 H 1 UNK 0.0625 47 H11 -0.3526 5.9930 0.6192 H 1 UNK 0.0624 48 H12 3.4016 6.7776 -1.1037 H 1 UNK 0.0624 49 H13 -0.7368 8.3748 0.8639 H 1 UNK 0.0626 50 H14 3.0138 9.1585 -0.8660 H 1 UNK 0.0626 51 H15 3.0661 2.7935 -0.9942 H 1 UNK 0.0625 52 H16 -0.1791 -0.5716 0.5429 H 1 UNK 0.0664 53 H17 3.5129 0.4981 -1.1710 H 1 UNK 0.0626 54 H18 7.8161 7.8792 0.6749 H 1 UNK 0.0512 55 H19 7.4305 9.3000 1.5842 H 1 UNK 0.0512 56 H20 7.7642 1.1185 1.4745 H 1 UNK 0.0512 57 H21 7.3218 2.1216 0.1290 H 1 UNK 0.0512 58 H22 7.8512 9.1736 -1.4200 H 1 UNK 0.0573 59 H23 7.3976 10.6191 -0.5461 H 1 UNK 0.0573 60 H24 8.6301 -0.6086 -0.0167 H 1 UNK 0.0573 61 H25 8.0689 0.2736 -1.4158 H 1 UNK 0.0573 @BOND 1 1 4 1 2 1 8 2 3 1 9 2 4 31 1 1 5 2 5 1 6 2 10 2 7 2 11 2 8 32 2 1 9 25 3 2 10 34 6 1 11 35 7 1 12 30 12 1 13 30 13 1 14 33 14 1 15 33 15 2 16 19 16 2 17 16 21 ar 18 16 22 ar 19 17 20 2 20 25 17 1 21 26 17 1 22 23 18 ar 23 24 18 ar 24 18 30 2 25 20 19 1 26 21 23 ar 27 22 24 ar 28 28 25 1 29 29 26 2 30 27 28 2 31 27 29 1 32 27 33 1 33 31 34 1 34 32 35 1 35 6 36 1 36 7 37 1 37 12 38 1 38 12 39 1 39 13 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 15 44 1 44 19 45 1 45 20 46 1 46 21 47 1 47 22 48 1 48 23 49 1 49 24 50 1 50 26 51 1 51 28 52 1 52 29 53 1 53 31 54 1 54 31 55 1 55 32 56 1 56 32 57 1 57 34 58 1 58 34 59 1 59 35 60 1 60 35 61 1 @MOLECULE FDBD00893 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3627 -0.0566 -2.1582 O.2 1 UNK -0.2733 2 O1 0.9379 2.5651 -0.0280 O.2 1 UNK -0.2695 3 O2 0.0584 -1.9761 0.2363 O.2 1 UNK -0.2695 4 O3 -5.3111 -0.5033 0.1689 O.2 1 UNK -0.2754 5 N 0.0770 0.3778 0.1191 N.am 1 UNK -0.2220 6 N1 -3.3101 -0.2925 -0.9555 N.am 1 UNK -0.2548 7 C -1.3347 0.6544 0.1522 C.3 1 UNK 0.1109 8 C1 -1.9692 0.0997 1.4171 C.3 1 UNK -0.0170 9 C2 -3.4598 0.3851 1.4006 C.3 1 UNK 0.0265 10 C3 -1.9655 0.0514 -1.0905 C.2 1 UNK 0.2402 11 C4 1.0469 1.3548 0.0360 C.2 1 UNK 0.2545 12 C5 0.6093 -0.8932 0.1670 C.2 1 UNK 0.2545 13 C6 2.3248 0.6439 0.0405 C.ar 1 UNK 0.0494 14 C7 2.0603 -0.7154 0.1197 C.ar 1 UNK 0.0494 15 C8 -4.1199 -0.1933 0.1717 C.2 1 UNK 0.2193 16 C9 3.6128 1.1348 -0.0207 C.ar 1 UNK -0.0489 17 C10 3.0700 -1.6556 0.1417 C.ar 1 UNK -0.0489 18 C11 4.6522 0.2004 0.0009 C.ar 1 UNK -0.0610 19 C12 4.3834 -1.1813 0.0812 C.ar 1 UNK -0.0610 20 H -3.7430 -0.6525 -1.7631 H 1 UNK 0.1575 21 H1 -1.4989 1.7117 0.1624 H 1 UNK 0.0602 22 H2 -1.5261 0.5653 2.2725 H 1 UNK 0.0293 23 H3 -1.8082 -0.9571 1.4638 H 1 UNK 0.0293 24 H4 -3.6112 1.4443 1.4108 H 1 UNK 0.0359 25 H5 -3.8987 -0.0705 2.2636 H 1 UNK 0.0359 26 H6 3.8006 2.1478 -0.0799 H 1 UNK 0.0625 27 H7 2.8643 -2.6652 0.2003 H 1 UNK 0.0625 28 H8 5.6303 0.5266 -0.0426 H 1 UNK 0.0618 29 H9 5.1676 -1.8520 0.0955 H 1 UNK 0.0618 @BOND 1 1 10 2 2 2 11 2 3 3 12 2 4 4 15 2 5 5 7 1 6 5 11 am 7 5 12 am 8 6 10 am 9 6 15 am 10 7 8 1 11 7 10 1 12 8 9 1 13 9 15 1 14 11 13 1 15 12 14 1 16 13 14 ar 17 13 16 ar 18 14 17 ar 19 16 18 ar 20 17 19 ar 21 18 19 ar 22 6 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 9 24 1 27 9 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 19 29 1 @MOLECULE FDBD00894 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.1840 -3.6966 -0.2067 Cl 1 UNK -0.1238 2 Cl1 4.2245 3.6223 -0.6556 Cl 1 UNK -0.1238 3 O -3.3776 0.3445 -2.1667 O.co2 1 UNK -0.5442 4 O1 -4.0341 -1.5115 -1.0400 O.co2 1 UNK -0.5442 5 N 2.5638 -0.0026 -0.0131 N.pl3 1 UNK -0.3276 6 N1 -5.2524 0.6054 0.5810 N.4 1 UNK 0.2251 7 C 1.1931 0.0254 0.3186 C.ar 1 UNK 0.0298 8 C1 -2.9676 0.1114 1.3230 C.3 1 UNK 0.0209 9 C2 -1.4988 0.0812 0.9683 C.ar 1 UNK -0.0415 10 C3 3.1557 -1.1942 -0.5874 C.3 1 UNK 0.0257 11 C4 3.3950 1.1649 0.2033 C.3 1 UNK 0.0257 12 C5 -3.8519 0.5978 0.1643 C.3 1 UNK 0.0200 13 C6 0.6325 1.1774 0.8702 C.ar 1 UNK -0.0404 14 C7 0.3979 -1.0984 0.0942 C.ar 1 UNK -0.0404 15 C8 -0.7231 1.2056 1.1975 C.ar 1 UNK -0.0566 16 C9 -0.9578 -1.0704 0.4214 C.ar 1 UNK -0.0566 17 C10 3.4654 -2.2226 0.4890 C.3 1 UNK 0.0383 18 C11 3.2150 2.1778 -0.9164 C.3 1 UNK 0.0383 19 C12 -3.7635 -0.3173 -1.0450 C.2 1 UNK 0.0897 20 H -5.3616 1.2102 1.3950 H 1 UNK 0.2001 21 H1 -5.5409 -0.3431 0.8210 H 1 UNK 0.2001 22 H2 -5.8323 0.9543 -0.1821 H 1 UNK 0.2001 23 H3 -3.1043 0.7687 2.1562 H 1 UNK 0.0372 24 H4 -3.2631 -0.8907 1.5541 H 1 UNK 0.0372 25 H5 4.0631 -0.9277 -1.0879 H 1 UNK 0.0475 26 H6 2.4586 -1.6223 -1.2771 H 1 UNK 0.0475 27 H7 4.4207 0.8622 0.2396 H 1 UNK 0.0475 28 H8 3.1060 1.6225 1.1263 H 1 UNK 0.0475 29 H9 -3.5043 1.5757 -0.0960 H 1 UNK 0.0918 30 H10 1.2208 2.0089 1.0362 H 1 UNK 0.0636 31 H11 0.8126 -1.9507 -0.3140 H 1 UNK 0.0636 32 H12 -1.1435 2.0550 1.6060 H 1 UNK 0.0621 33 H13 -1.5512 -1.8988 0.2577 H 1 UNK 0.0621 34 H14 4.1535 -1.7970 1.1892 H 1 UNK 0.0445 35 H15 2.5489 -2.4907 0.9718 H 1 UNK 0.0445 36 H16 3.4913 1.7231 -1.8447 H 1 UNK 0.0445 37 H17 2.1894 2.4825 -0.9329 H 1 UNK 0.0445 @BOND 1 1 17 1 2 2 18 1 3 3 19 ar 4 4 19 ar 5 5 7 1 6 5 10 1 7 5 11 1 8 6 12 1 9 7 13 ar 10 7 14 ar 11 8 9 1 12 8 12 1 13 9 15 ar 14 9 16 ar 15 10 17 1 16 11 18 1 17 12 19 1 18 13 15 ar 19 14 16 ar 20 6 20 1 21 6 21 1 22 6 22 1 23 8 23 1 24 8 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 18 37 1 @MOLECULE FDBD00895 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1919 2.8305 -0.8038 N.4 1 UNK 0.2230 2 C -1.3184 -0.6502 -0.2731 C.3 1 UNK -0.0259 3 C1 1.2234 -0.8134 -0.2709 C.3 1 UNK -0.0259 4 C2 0.0929 1.4598 -0.3033 C.3 1 UNK -0.0122 5 C3 -0.0002 0.0345 1.7771 C.3 1 UNK -0.0347 6 C4 -0.0934 -1.4541 -0.7682 C.3 1 UNK -0.0418 7 C5 -1.2088 0.7989 -0.8040 C.3 1 UNK -0.0015 8 C6 1.3011 0.6374 -0.8021 C.3 1 UNK -0.0015 9 C7 -1.2978 -0.6159 1.2718 C.3 1 UNK -0.0443 10 C8 1.2046 -0.7764 1.2740 C.3 1 UNK -0.0443 11 C9 0.0923 1.4717 1.2389 C.3 1 UNK -0.0040 12 C10 -2.6135 -1.2997 -0.7704 C.3 1 UNK -0.0593 13 C11 2.4258 -1.6230 -0.7659 C.3 1 UNK -0.0593 14 H 0.1922 2.8208 -1.8238 H 1 UNK 0.1999 15 H1 1.0570 3.2536 -0.4676 H 1 UNK 0.1999 16 H2 -0.6044 3.3730 -0.4691 H 1 UNK 0.1999 17 H3 0.0000 0.0515 2.8470 H 1 UNK 0.0303 18 H4 -0.0935 -1.4696 -1.8381 H 1 UNK 0.0276 19 H5 -0.1576 -2.4493 -0.3805 H 1 UNK 0.0276 20 H6 -2.0476 1.3655 -0.4572 H 1 UNK 0.0328 21 H7 -1.1966 0.7760 -1.8737 H 1 UNK 0.0328 22 H8 1.2990 0.6215 -1.8720 H 1 UNK 0.0328 23 H9 2.2012 1.0906 -0.4424 H 1 UNK 0.0328 24 H10 -1.3602 -1.6159 1.6473 H 1 UNK 0.0273 25 H11 -2.1312 -0.0404 1.6169 H 1 UNK 0.0273 26 H12 2.1070 -0.3222 1.6266 H 1 UNK 0.0273 27 H13 1.1273 -1.7775 1.6437 H 1 UNK 0.0273 28 H14 -0.7474 2.0354 1.5883 H 1 UNK 0.0325 29 H15 1.0002 1.9186 1.5865 H 1 UNK 0.0325 30 H16 -2.6156 -1.3174 -1.8403 H 1 UNK 0.0235 31 H17 -3.4526 -0.7349 -0.4214 H 1 UNK 0.0235 32 H18 -2.6769 -2.3004 -0.3970 H 1 UNK 0.0235 33 H19 2.4275 -1.6411 -1.8357 H 1 UNK 0.0235 34 H20 2.3603 -2.6235 -0.3924 H 1 UNK 0.0235 35 H21 3.3295 -1.1699 -0.4154 H 1 UNK 0.0235 @BOND 1 1 4 1 2 2 6 1 3 2 7 1 4 2 9 1 5 2 12 1 6 3 6 1 7 3 8 1 8 3 10 1 9 3 13 1 10 4 7 1 11 4 8 1 12 4 11 1 13 5 9 1 14 5 10 1 15 5 11 1 16 1 14 1 17 1 15 1 18 1 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 9 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 @MOLECULE FDBD00896 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.8058 -3.0140 0.0840 F 1 UNK -0.2395 2 O 1.0471 1.6316 -0.3233 O.3 1 UNK -0.3685 3 O1 -3.2082 -2.5927 0.2126 O.2 1 UNK -0.2960 4 O2 -5.4991 -1.4815 0.8278 O.co2 1 UNK -0.5489 5 O3 -5.9449 0.3473 -0.4711 O.co2 1 UNK -0.5489 6 N -1.8264 1.2219 -0.1874 N.4 1 UNK 0.2428 7 N1 2.7898 -0.4561 -0.1882 N.4 1 UNK 0.2491 8 N2 5.6306 -0.2029 -0.2056 N.4 1 UNK 0.2364 9 C -1.4579 2.6496 -0.3329 C.3 1 UNK -0.0201 10 C1 -1.9590 3.6680 0.6344 C.3 1 UNK -0.0046 11 C2 -0.5063 3.2922 0.6189 C.3 1 UNK -0.0046 12 C3 -0.8765 0.1630 -0.1210 C.3 1 UNK 0.0215 13 C4 -3.1754 0.9336 -0.1147 C.3 1 UNK -0.0163 14 C5 0.5088 0.3833 -0.1888 C.3 1 UNK 0.1461 15 C6 -1.3270 -1.1678 0.0183 C.3 1 UNK 0.0665 16 C7 1.4105 -0.6825 -0.1199 C.3 1 UNK 0.0434 17 C8 3.5136 -0.2155 1.0685 C.3 1 UNK 0.0125 18 C9 4.8349 0.5181 0.7943 C.3 1 UNK 0.0156 19 C10 3.5738 -1.0669 -1.2663 C.3 1 UNK 0.0099 20 C11 4.8899 -0.3159 -1.4605 C.3 1 UNK 0.0079 21 C12 -3.7069 -0.2880 0.0172 C.3 1 UNK 0.0970 22 C13 -2.7848 -1.4496 0.0937 C.2 1 UNK 0.1555 23 C14 -0.4226 -2.2347 0.0871 C.3 1 UNK -0.0015 24 C15 0.9458 -1.9874 0.0177 C.3 1 UNK 0.1466 25 C16 5.6509 0.6544 2.0785 C.3 1 UNK -0.0167 26 C17 -5.1642 -0.4104 0.0775 C.2 1 UNK 0.0571 27 C18 1.2578 2.1029 -1.6510 C.3 1 UNK 0.0373 28 H -0.8237 1.0354 -0.2048 H 1 UNK 0.2040 29 H1 2.6958 0.4849 -0.5704 H 1 UNK 0.2043 30 H2 5.8437 -1.1370 0.1443 H 1 UNK 0.2020 31 H3 6.4940 0.3127 -0.3761 H 1 UNK 0.2020 32 H4 -1.4988 2.5343 -1.3959 H 1 UNK 0.0851 33 H5 -2.5807 3.3693 1.4524 H 1 UNK 0.0322 34 H6 -2.5055 4.5844 0.5546 H 1 UNK 0.0322 35 H7 0.2230 3.9877 0.2594 H 1 UNK 0.0322 36 H8 0.1925 2.9373 1.3474 H 1 UNK 0.0322 37 H9 -0.8848 1.2287 -0.2160 H 1 UNK 0.0886 38 H10 -3.5971 1.3289 -1.0151 H 1 UNK 0.0825 39 H11 -3.4001 1.3389 0.8497 H 1 UNK 0.0825 40 H12 -0.5551 0.4958 -0.1709 H 1 UNK 0.0711 41 H13 -0.3980 -0.6416 -0.0520 H 1 UNK 0.0435 42 H14 0.9265 0.2702 -0.1744 H 1 UNK 0.0908 43 H15 3.7223 -1.1530 1.5400 H 1 UNK 0.0871 44 H16 2.9065 0.3909 1.7077 H 1 UNK 0.0871 45 H17 4.5956 1.4917 0.4206 H 1 UNK 0.0901 46 H18 3.0104 -1.0315 -2.1753 H 1 UNK 0.0868 47 H19 3.7892 -2.0821 -1.0059 H 1 UNK 0.0868 48 H20 5.4898 -0.8434 -2.1724 H 1 UNK 0.0867 49 H21 4.6660 0.6707 -1.8089 H 1 UNK 0.0867 50 H22 -4.1649 -1.2476 0.1367 H 1 UNK 0.0491 51 H23 -0.6596 -2.8944 -0.7213 H 1 UNK 0.0304 52 H24 -0.5568 -2.6100 1.0801 H 1 UNK 0.0304 53 H25 1.7954 -1.3388 -0.0314 H 1 UNK 0.0710 54 H26 5.8910 -0.3186 2.4535 H 1 UNK 0.0286 55 H27 5.0793 1.1873 2.8094 H 1 UNK 0.0286 56 H28 6.5539 1.1900 1.8721 H 1 UNK 0.0286 57 H29 1.6806 3.0853 -1.6179 H 1 UNK 0.0524 58 H30 0.3231 2.1342 -2.1709 H 1 UNK 0.0524 59 H31 1.9279 1.4432 -2.1615 H 1 UNK 0.0524 @BOND 1 1 24 1 2 2 14 1 3 2 27 1 4 3 22 2 5 4 26 ar 6 5 26 ar 7 6 9 1 8 6 12 1 9 6 13 1 10 7 16 1 11 7 17 1 12 7 19 1 13 8 18 1 14 8 20 1 15 9 10 1 16 9 11 1 17 10 11 1 18 12 14 1 19 12 15 1 20 13 21 1 21 14 16 1 22 15 22 1 23 15 23 1 24 16 24 1 25 17 18 1 26 18 25 1 27 19 20 1 28 21 22 1 29 21 26 1 30 23 24 1 31 6 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 27 57 1 61 27 58 1 62 27 59 1 @MOLECULE FDBD00897 118 122 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.4522 -3.0235 -1.5817 C.ar 1 UNK 0.0714 2 C1 0.9053 -3.3345 -0.3281 C.ar 1 UNK 0.0456 3 C2 -1.0478 -4.2178 -1.4874 C.ar 1 UNK 0.1435 4 C3 -0.3964 -3.8364 -0.3266 C.ar 1 UNK 0.0788 5 C4 2.7881 -2.3111 0.7838 C.ar 1 UNK 0.0613 6 C5 3.6442 -2.1645 2.0228 C.2 1 UNK 0.0580 7 N 4.8950 -1.9287 1.9928 N.2 1 UNK -0.1914 8 C6 6.5390 -0.8403 0.5929 C.3 1 UNK 0.0699 9 C7 5.5537 -3.0640 -0.0626 C.3 1 UNK 0.0699 10 C8 6.9732 -3.5209 -0.4501 C.3 1 UNK -0.0145 11 C9 7.9198 -1.3947 0.1941 C.3 1 UNK -0.0145 12 N1 5.6209 -1.9347 0.8527 N.pl3 1 UNK -0.2454 13 N2 7.7611 -2.3633 -0.9016 N.4 1 UNK 0.2354 14 C10 9.0863 -2.8245 -1.3373 C.3 1 UNK -0.0430 15 C11 3.0701 -1.6606 -0.4217 C.ar 1 UNK 0.0886 16 N3 3.7982 -0.4442 -0.4555 N.am 1 UNK -0.2782 17 C12 3.2466 2.8987 0.7517 C.2 1 UNK -0.0542 18 C13 3.2713 4.3368 0.4709 C.2 1 UNK -0.0649 19 C14 2.3428 5.0382 1.1217 C.2 1 UNK -0.0787 20 C15 -1.9429 -1.2333 -0.1894 C.2 1 UNK -0.0208 21 C16 -2.9130 -1.9946 -0.7064 C.2 1 UNK 0.0882 22 O -3.4468 -3.0101 -0.0094 O.2 1 UNK -0.4528 23 C17 3.4874 0.5471 0.4035 C.2 1 UNK 0.2441 24 O1 2.8572 0.3625 1.4329 O.2 1 UNK -0.2702 25 C18 2.5722 -2.1859 -1.6154 C.ar 1 UNK 0.1500 26 O2 3.1723 -1.8408 -2.8210 O.3 1 UNK -0.5042 27 C19 0.8599 -3.5156 -2.7567 C.ar 1 UNK 0.1346 28 O3 1.5148 -3.3893 -3.9775 O.3 1 UNK -0.5057 29 C20 -0.3987 -4.1265 -2.7178 C.ar 1 UNK 0.0342 30 C21 -1.0541 -4.6680 -3.9846 C.3 1 UNK -0.0327 31 O4 -2.3571 -4.6783 -1.3368 O.3 1 UNK -0.4436 32 C22 -1.4312 -4.0630 0.7374 C.2 1 UNK 0.2505 33 O5 -1.2758 -4.0641 1.9472 O.2 1 UNK -0.2836 34 C23 -2.7319 -4.2787 0.0095 C.3 1 UNK 0.3143 35 C24 -3.6141 -5.3481 0.6806 C.3 1 UNK 0.0210 36 C25 -0.5167 0.8714 -0.0577 C.3 1 UNK 0.0236 37 C26 0.0403 0.1801 1.2037 C.3 1 UNK -0.0564 38 C27 -1.2918 -0.1135 -0.9622 C.3 1 UNK 0.0854 39 O6 -0.3988 -0.6184 -1.9619 O.3 1 UNK -0.3753 40 C28 -1.1432 -1.1974 -3.0380 C.3 1 UNK 0.0372 41 C29 -1.3522 2.1267 0.2904 C.3 1 UNK 0.1131 42 O7 -2.3232 1.8304 1.3074 O.3 1 UNK -0.4608 43 C30 -3.7489 1.4136 -0.6596 C.3 1 UNK 0.0332 44 C31 -3.4947 1.3946 0.8249 C.2 1 UNK 0.3042 45 O8 -4.3604 0.9970 1.5867 O.2 1 UNK -0.2512 46 C32 -0.4520 3.3038 0.7351 C.3 1 UNK 0.0200 47 C33 0.2064 2.9994 2.0959 C.3 1 UNK -0.0567 48 C34 -1.2968 4.5931 0.8459 C.3 1 UNK 0.0661 49 O9 -1.9398 4.8736 -0.4008 O.3 1 UNK -0.3910 50 C35 -0.4590 5.8070 1.3076 C.3 1 UNK 0.0091 51 C36 -1.3811 6.9321 1.8188 C.3 1 UNK -0.0577 52 C37 0.5093 6.3108 0.2089 C.3 1 UNK 0.0661 53 O10 0.0833 7.5442 -0.3784 O.3 1 UNK -0.3909 54 C38 1.9534 6.4321 0.7406 C.3 1 UNK 0.0009 55 C39 2.0140 7.3601 1.9688 C.3 1 UNK -0.0566 56 C40 3.8461 1.9292 0.0566 C.2 1 UNK 0.0115 57 C41 4.7927 2.2288 -1.0698 C.3 1 UNK -0.0348 58 C42 1.6483 -3.1163 0.8366 C.ar 1 UNK 0.1361 59 O11 1.2619 -3.6881 2.0425 O.3 1 UNK -0.5054 60 H 3.1887 -2.2611 2.9438 H 1 UNK 0.0853 61 H1 6.1556 -0.2376 -0.2037 H 1 UNK 0.0533 62 H2 6.6404 -0.2489 1.4788 H 1 UNK 0.0533 63 H3 5.0393 -3.8733 0.4120 H 1 UNK 0.0533 64 H4 5.0297 -2.7659 -0.9466 H 1 UNK 0.0533 65 H5 6.9121 -4.2396 -1.2405 H 1 UNK 0.0830 66 H6 7.4480 -3.9623 0.4012 H 1 UNK 0.0830 67 H7 8.3665 -1.8795 1.0369 H 1 UNK 0.0830 68 H8 8.5475 -0.5905 -0.1287 H 1 UNK 0.0830 69 H9 7.2751 -1.9101 -1.6754 H 1 UNK 0.2032 70 H10 9.5863 -3.2977 -0.5182 H 1 UNK 0.0778 71 H11 9.6630 -1.9876 -1.6718 H 1 UNK 0.0778 72 H12 8.9746 -3.5241 -2.1392 H 1 UNK 0.0778 73 H13 4.5287 -0.3240 -1.1045 H 1 UNK 0.1552 74 H14 2.7055 2.6023 1.5790 H 1 UNK 0.0622 75 H15 3.9495 4.7697 -0.1754 H 1 UNK 0.0615 76 H16 1.8699 4.5988 1.9269 H 1 UNK 0.0576 77 H17 -1.6275 -1.4190 0.7755 H 1 UNK 0.0628 78 H18 -3.2578 -1.7978 -1.6590 H 1 UNK 0.1022 79 H19 2.8425 -2.1902 -3.6254 H 1 UNK 0.2923 80 H20 2.3578 -2.9822 -4.0170 H 1 UNK 0.2922 81 H21 -0.4048 -4.5058 -4.8194 H 1 UNK 0.0280 82 H22 -1.9819 -4.1615 -4.1506 H 1 UNK 0.0280 83 H23 -1.2353 -5.7165 -3.8722 H 1 UNK 0.0280 84 H24 -3.8740 -5.0278 1.6679 H 1 UNK 0.0309 85 H25 -3.0761 -6.2714 0.7352 H 1 UNK 0.0309 86 H26 -4.5051 -5.4881 0.1049 H 1 UNK 0.0309 87 H27 0.3253 1.2109 -0.6240 H 1 UNK 0.0362 88 H28 -0.7714 -0.1768 1.8026 H 1 UNK 0.0234 89 H29 0.6190 0.8809 1.7684 H 1 UNK 0.0234 90 H30 0.6596 -0.6433 0.9151 H 1 UNK 0.0234 91 H31 -2.0965 0.4177 -1.4261 H 1 UNK 0.0645 92 H32 -0.4674 -1.5712 -3.7786 H 1 UNK 0.0524 93 H33 -1.7755 -0.4532 -3.4753 H 1 UNK 0.0524 94 H34 -1.7433 -2.0008 -2.6648 H 1 UNK 0.0524 95 H35 -1.8674 2.4230 -0.5994 H 1 UNK 0.0741 96 H36 -2.8842 1.7904 -1.1647 H 1 UNK 0.0342 97 H37 -4.5877 2.0438 -0.8698 H 1 UNK 0.0342 98 H38 -3.9554 0.4200 -0.9988 H 1 UNK 0.0342 99 H39 0.3173 3.4397 0.0040 H 1 UNK 0.0359 100 H40 -0.5532 2.8612 2.8367 H 1 UNK 0.0234 101 H41 0.8357 3.8173 2.3786 H 1 UNK 0.0234 102 H42 0.7936 2.1084 2.0167 H 1 UNK 0.0234 103 H43 -2.0406 4.4218 1.5958 H 1 UNK 0.0600 104 H44 -1.2682 5.0295 -1.0831 H 1 UNK 0.2098 105 H45 0.1587 5.4836 2.1193 H 1 UNK 0.0348 106 H46 -2.0081 7.2698 1.0202 H 1 UNK 0.0234 107 H47 -0.7859 7.7472 2.1741 H 1 UNK 0.0234 108 H48 -1.9891 6.5600 2.6168 H 1 UNK 0.0234 109 H49 0.4942 5.5714 -0.5644 H 1 UNK 0.0602 110 H50 0.0846 8.2411 0.2964 H 1 UNK 0.2098 111 H51 2.6109 6.8535 0.0092 H 1 UNK 0.0365 112 H52 1.3698 6.9810 2.7344 H 1 UNK 0.0236 113 H53 1.6960 8.3428 1.6894 H 1 UNK 0.0236 114 H54 3.0183 7.4011 2.3356 H 1 UNK 0.0236 115 H55 5.1551 1.3115 -1.4847 H 1 UNK 0.0279 116 H56 5.6164 2.8031 -0.7003 H 1 UNK 0.0279 117 H57 4.2812 2.7853 -1.8271 H 1 UNK 0.0279 118 H58 0.4976 -4.2288 2.0810 H 1 UNK 0.2922 @BOND 1 2 1 ar 2 2 58 ar 3 3 4 ar 4 31 3 1 5 4 2 ar 6 32 4 1 7 5 6 1 8 15 5 ar 9 6 7 2 10 7 12 1 11 8 11 1 12 12 8 1 13 9 10 1 14 10 13 1 15 12 9 1 16 11 13 1 17 13 14 1 18 15 16 1 19 16 23 am 20 18 17 1 21 19 18 2 22 54 19 1 23 20 21 2 24 21 22 1 25 23 24 2 26 23 56 1 27 1 25 ar 28 25 15 ar 29 25 26 1 30 27 1 ar 31 27 28 1 32 29 27 ar 33 3 29 ar 34 29 30 1 35 32 33 2 36 34 32 1 37 22 34 1 38 34 31 1 39 34 35 1 40 36 37 1 41 36 38 1 42 38 20 1 43 38 39 1 44 39 40 1 45 41 36 1 46 41 42 1 47 42 44 1 48 44 43 1 49 44 45 2 50 46 41 1 51 46 47 1 52 48 46 1 53 48 49 1 54 50 48 1 55 50 51 1 56 52 50 1 57 52 53 1 58 54 52 1 59 54 55 1 60 56 17 2 61 56 57 1 62 58 5 ar 63 58 59 1 64 6 60 1 65 8 61 1 66 8 62 1 67 9 63 1 68 9 64 1 69 10 65 1 70 10 66 1 71 11 67 1 72 11 68 1 73 13 69 1 74 14 70 1 75 14 71 1 76 14 72 1 77 16 73 1 78 17 74 1 79 18 75 1 80 19 76 1 81 20 77 1 82 21 78 1 83 26 79 1 84 28 80 1 85 30 81 1 86 30 82 1 87 30 83 1 88 35 84 1 89 35 85 1 90 35 86 1 91 36 87 1 92 37 88 1 93 37 89 1 94 37 90 1 95 38 91 1 96 40 92 1 97 40 93 1 98 40 94 1 99 41 95 1 100 43 96 1 101 43 97 1 102 43 98 1 103 46 99 1 104 47 100 1 105 47 101 1 106 47 102 1 107 48 103 1 108 49 104 1 109 50 105 1 110 51 106 1 111 51 107 1 112 51 108 1 113 52 109 1 114 53 110 1 115 54 111 1 116 55 112 1 117 55 113 1 118 55 114 1 119 57 115 1 120 57 116 1 121 57 117 1 122 59 118 1 @MOLECULE FDBD00898 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 F 4.6832 -0.0979 1.5395 F 1 UNK -0.1998 2 F1 3.0668 -1.4949 1.1101 F 1 UNK -0.1998 3 O 2.3641 1.1263 0.9188 O.3 1 UNK -0.3400 4 O1 4.0627 1.4089 -0.7181 O.3 1 UNK -0.3601 5 O2 -1.3800 4.0522 1.0044 O.2 1 UNK -0.2970 6 O3 -8.3292 -3.2721 1.0770 O.co2 1 UNK -0.5498 7 O4 -8.3596 -2.0359 -0.8275 O.co2 1 UNK -0.5498 8 C 0.4920 1.5217 -0.5452 C.3 1 UNK -0.0045 9 C1 1.5183 2.1405 0.4000 C.3 1 UNK 0.0722 10 C2 -0.4902 2.6655 -0.7902 C.3 1 UNK 0.0228 11 C3 1.2157 0.9366 -1.7459 C.3 1 UNK -0.0421 12 C4 0.6510 2.8175 1.4530 C.3 1 UNK 0.0328 13 C5 3.1432 0.4932 -0.1156 C.3 1 UNK 0.2325 14 C6 2.2415 -0.0837 -1.2309 C.3 1 UNK 0.0076 15 C7 -0.5193 3.2778 0.6058 C.2 1 UNK 0.1392 16 C8 -1.8546 2.1979 -1.2563 C.3 1 UNK -0.0432 17 C9 3.9408 -0.6324 0.5431 C.3 1 UNK 0.3013 18 C10 -2.4519 1.1592 -0.3034 C.3 1 UNK -0.0524 19 C11 4.8336 -1.3609 -0.4448 C.3 1 UNK 0.0161 20 C12 -3.8114 0.6632 -0.8002 C.3 1 UNK -0.0530 21 C13 5.6340 -2.4687 0.2456 C.3 1 UNK -0.0477 22 C14 -4.4568 -0.3743 0.1235 C.3 1 UNK -0.0527 23 C15 6.5564 -3.1842 -0.7414 C.3 1 UNK -0.0557 24 C16 -5.8310 -0.8909 -0.3120 C.3 1 UNK -0.0480 25 C17 -6.4496 -1.8803 0.6749 C.3 1 UNK -0.0132 26 C18 7.3285 -4.3078 -0.0686 C.3 1 UNK -0.0653 27 C19 -7.7982 -2.3763 0.2043 C.2 1 UNK 0.0417 28 H 3.5706 2.1300 -1.1409 H 1 UNK 0.2129 29 H1 -0.0611 0.6806 -0.1826 H 1 UNK 0.0333 30 H2 2.1878 2.8410 -0.0539 H 1 UNK 0.0604 31 H3 -0.2080 3.3354 -1.5754 H 1 UNK 0.0381 32 H4 1.7161 1.7151 -2.2831 H 1 UNK 0.0271 33 H5 0.5189 0.4627 -2.4052 H 1 UNK 0.0271 34 H6 1.1567 3.6436 1.9077 H 1 UNK 0.0367 35 H7 0.3815 2.1885 2.2756 H 1 UNK 0.0367 36 H8 2.8604 -0.3901 -2.0482 H 1 UNK 0.0319 37 H9 1.6996 -0.9080 -0.8164 H 1 UNK 0.0319 38 H10 -1.7584 1.7619 -2.2287 H 1 UNK 0.0272 39 H11 -2.5081 3.0449 -1.2794 H 1 UNK 0.0272 40 H12 -2.5748 1.6028 0.6625 H 1 UNK 0.0265 41 H13 -1.7854 0.3235 -0.2552 H 1 UNK 0.0265 42 H14 5.5134 -0.6605 -0.8833 H 1 UNK 0.0324 43 H15 4.2153 -1.8069 -1.1956 H 1 UNK 0.0324 44 H16 -3.6788 0.2214 -1.7657 H 1 UNK 0.0265 45 H17 -4.4648 1.5100 -0.8283 H 1 UNK 0.0265 46 H18 4.9540 -3.1800 0.6658 H 1 UNK 0.0267 47 H19 6.2365 -2.0242 1.0099 H 1 UNK 0.0267 48 H20 -4.5644 0.0695 1.0912 H 1 UNK 0.0265 49 H21 -3.8073 -1.2244 0.1044 H 1 UNK 0.0265 50 H22 7.2514 -2.4768 -1.1431 H 1 UNK 0.0263 51 H23 5.9536 -3.6087 -1.5169 H 1 UNK 0.0263 52 H24 -5.7255 -1.3779 -1.2589 H 1 UNK 0.0269 53 H25 -6.4845 -0.0451 -0.3620 H 1 UNK 0.0269 54 H26 -6.5701 -1.3956 1.6212 H 1 UNK 0.0325 55 H27 -5.7952 -2.7231 0.7542 H 1 UNK 0.0325 56 H28 7.9389 -3.9037 0.7117 H 1 UNK 0.0230 57 H29 7.9494 -4.7960 -0.7905 H 1 UNK 0.0230 58 H30 6.6406 -5.0145 0.3464 H 1 UNK 0.0230 @BOND 1 1 17 1 2 2 17 1 3 3 9 1 4 3 13 1 5 4 13 1 6 5 15 2 7 6 27 ar 8 7 27 ar 9 8 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 10 15 1 14 10 16 1 15 11 14 1 16 12 15 1 17 13 14 1 18 13 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 24 1 26 23 26 1 27 24 25 1 28 25 27 1 29 4 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 14 36 1 38 14 37 1 39 16 38 1 40 16 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @MOLECULE FDBD00899 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.9057 -0.1729 -1.1881 F 1 UNK -0.2377 2 F1 4.7282 2.4646 0.7845 F 1 UNK -0.2407 3 O -2.3267 1.0053 -1.1334 O.3 1 UNK -0.3320 4 O1 -2.4470 3.1669 -0.2188 O.3 1 UNK -0.3426 5 O2 0.7983 -2.3686 1.4316 O.3 1 UNK -0.3886 6 O3 -4.3714 0.8420 1.4032 O.2 1 UNK -0.2906 7 O4 -5.2140 -1.3806 0.0063 O.3 1 UNK -0.4570 8 O5 6.6152 -0.9682 -2.1641 O.2 1 UNK -0.2879 9 O6 -4.8129 -3.5391 -0.7129 O.2 1 UNK -0.2512 10 C -1.0158 0.0726 0.7496 C.3 1 UNK 0.0123 11 C1 0.0696 1.1466 0.5126 C.3 1 UNK -0.0240 12 C2 1.4702 0.7025 0.9564 C.3 1 UNK 0.0030 13 C3 -2.2670 0.8603 0.2833 C.3 1 UNK 0.1651 14 C4 1.8813 -0.5715 0.1397 C.3 1 UNK 0.1528 15 C5 -2.0509 2.2774 0.8213 C.3 1 UNK 0.0987 16 C6 -0.5409 2.4136 1.1160 C.3 1 UNK -0.0195 17 C7 -0.6391 -1.1548 -0.1010 C.3 1 UNK -0.0150 18 C8 0.7861 -1.6803 0.1907 C.3 1 UNK 0.0910 19 C9 3.3557 -1.0345 0.4688 C.3 1 UNK 0.0469 20 C10 2.4834 1.8407 0.7530 C.3 1 UNK -0.0117 21 C11 -1.1783 -0.3195 2.2437 C.3 1 UNK -0.0561 22 C12 3.9091 1.4092 1.0665 C.3 1 UNK 0.1237 23 C13 -3.5690 0.2371 0.6937 C.2 1 UNK 0.2051 24 C14 -2.6347 2.3777 -1.3951 C.3 1 UNK 0.1663 25 C15 4.2751 0.1797 0.2723 C.2 1 UNK -0.0198 26 C16 3.5470 -1.5480 1.9147 C.3 1 UNK -0.0492 27 C17 3.7590 -2.1847 -0.4427 C.2 1 UNK -0.0674 28 C18 -3.8302 -1.1653 0.1866 C.3 1 UNK 0.1531 29 C19 -4.0906 2.4796 -1.8341 C.3 1 UNK -0.0108 30 C20 -1.7117 2.9047 -2.4901 C.3 1 UNK -0.0108 31 C21 5.3161 0.1921 -0.5754 C.2 1 UNK -0.0121 32 C22 4.7932 -2.1750 -1.2890 C.2 1 UNK -0.0179 33 C23 5.6538 -0.9841 -1.4030 C.2 1 UNK 0.1788 34 C24 -5.5787 -2.6209 -0.4524 C.2 1 UNK 0.3043 35 C25 -7.0681 -2.7044 -0.5943 C.3 1 UNK 0.0332 36 H 1.6935 -2.6964 1.6107 H 1 UNK 0.2099 37 H1 0.3013 1.3386 -0.5142 H 1 UNK 0.0312 38 H2 1.4606 0.4621 1.9990 H 1 UNK 0.0336 39 H3 -2.6081 2.4899 1.7097 H 1 UNK 0.0631 40 H4 -0.1396 3.2888 0.6491 H 1 UNK 0.0294 41 H5 -0.3325 2.5140 2.1607 H 1 UNK 0.0294 42 H6 -0.6973 -0.8839 -1.1345 H 1 UNK 0.0297 43 H7 -1.3250 -1.9377 0.1469 H 1 UNK 0.0297 44 H8 1.0393 -2.3610 -0.5951 H 1 UNK 0.0626 45 H9 2.2208 2.6540 1.3968 H 1 UNK 0.0300 46 H10 2.4482 2.1296 -0.2767 H 1 UNK 0.0300 47 H11 -1.4395 0.5476 2.8136 H 1 UNK 0.0236 48 H12 -0.2567 -0.7222 2.6090 H 1 UNK 0.0236 49 H13 -1.9506 -1.0540 2.3377 H 1 UNK 0.0236 50 H14 4.0125 1.1439 2.0979 H 1 UNK 0.0699 51 H15 3.2771 -0.7769 2.6057 H 1 UNK 0.0242 52 H16 4.5713 -1.8186 2.0645 H 1 UNK 0.0242 53 H17 2.9250 -2.4038 2.0745 H 1 UNK 0.0242 54 H18 3.1868 -3.0426 -0.4040 H 1 UNK 0.0583 55 H19 -3.3289 -1.2996 -0.7491 H 1 UNK 0.0779 56 H20 -3.4639 -1.8659 0.9076 H 1 UNK 0.0779 57 H21 -4.7244 2.1068 -1.0568 H 1 UNK 0.0281 58 H22 -4.2368 1.9006 -2.7220 H 1 UNK 0.0281 59 H23 -4.3328 3.5029 -2.0317 H 1 UNK 0.0281 60 H24 -0.6945 2.8266 -2.1673 H 1 UNK 0.0281 61 H25 -1.9447 3.9297 -2.6902 H 1 UNK 0.0281 62 H26 -1.8487 2.3274 -3.3805 H 1 UNK 0.0281 63 H27 5.8942 1.0437 -0.6507 H 1 UNK 0.0656 64 H28 4.9905 -3.0071 -1.8666 H 1 UNK 0.0653 65 H29 -7.5068 -1.7726 -0.3043 H 1 UNK 0.0342 66 H30 -7.4429 -3.4858 0.0333 H 1 UNK 0.0342 67 H31 -7.3181 -2.9145 -1.6133 H 1 UNK 0.0342 @BOND 1 1 14 1 2 2 22 1 3 3 13 1 4 3 24 1 5 4 15 1 6 4 24 1 7 5 18 1 8 6 23 2 9 7 28 1 10 7 34 1 11 8 33 2 12 9 34 2 13 10 11 1 14 10 13 1 15 10 17 1 16 10 21 1 17 11 12 1 18 11 16 1 19 12 14 1 20 12 20 1 21 13 15 1 22 13 23 1 23 14 18 1 24 14 19 1 25 15 16 1 26 17 18 1 27 19 25 1 28 19 26 1 29 19 27 1 30 20 22 1 31 22 25 1 32 23 28 1 33 24 29 1 34 24 30 1 35 25 31 2 36 27 32 2 37 31 33 1 38 32 33 1 39 34 35 1 40 5 36 1 41 11 37 1 42 12 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 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-0.0515 0.4348 0.0187 C.ar 1 UNK 0.3367 18 C10 1.2307 0.9426 0.1542 C.ar 1 UNK 0.1771 19 C11 -4.4643 -1.3656 0.8128 C.3 1 UNK 0.0507 20 C12 -0.0675 2.6327 0.1216 C.ar 1 UNK 0.2481 21 C13 0.6817 -1.6515 -0.0179 C.ar 1 UNK 0.2199 22 H -5.6741 -2.8589 0.3983 H 1 UNK 0.2094 23 H1 3.7746 1.4139 0.3986 H 1 UNK 0.1478 24 H2 1.9727 2.9236 0.3124 H 1 UNK 0.1712 25 H3 1.1772 -3.6792 -0.0700 H 1 UNK 0.1452 26 H4 -0.4943 -3.3674 -0.1988 H 1 UNK 0.1452 27 H5 4.3185 -0.9013 1.2655 H 1 UNK 0.0498 28 H6 5.0267 -0.6827 -1.8154 H 1 UNK 0.0284 29 H7 5.6123 -1.9561 -1.2449 H 1 UNK 0.0284 30 H8 6.9766 -0.3135 0.5767 H 1 UNK 0.0284 31 H9 6.5898 0.9535 -0.1548 H 1 UNK 0.0284 32 H10 -2.5476 2.5781 -0.0864 H 1 UNK 0.1118 33 H11 -3.3856 1.3924 1.7498 H 1 UNK 0.0339 34 H12 -2.3905 0.0223 1.4357 H 1 UNK 0.0339 35 H13 -5.1723 0.5333 0.4874 H 1 UNK 0.0367 36 H14 -2.4186 1.0603 -2.3208 H 1 UNK 0.0635 37 H15 -4.3464 -0.4574 -1.8892 H 1 UNK 0.0575 38 H16 -3.5715 -1.9419 0.6874 H 1 UNK 0.0563 39 H17 -4.7162 -1.3365 1.8523 H 1 UNK 0.0563 40 H18 -0.4206 3.6023 0.1366 H 1 UNK 0.1599 @BOND 1 1 19 1 2 2 8 1 3 2 16 1 4 3 11 1 5 3 17 ar 6 3 20 ar 7 4 18 ar 8 4 20 ar 9 5 16 ar 10 5 21 ar 11 6 17 ar 12 6 21 ar 13 7 21 1 14 8 9 1 15 8 10 1 16 9 10 1 17 11 12 1 18 11 14 1 19 12 13 1 20 13 15 1 21 13 19 1 22 14 15 2 23 16 18 ar 24 17 18 ar 25 1 22 1 26 2 23 1 27 4 24 1 28 7 25 1 29 7 26 1 30 8 27 1 31 9 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 19 38 1 42 19 39 1 43 20 40 1 @MOLECULE FDBD00901 83 88 0 0 0 SMALL USER_CHARGES @ATOM 1 C 10.5618 -8.5775 -0.7917 C.3 1 UNK -0.0574 2 C1 11.0547 -9.8926 -0.7883 C.3 1 UNK -0.0595 3 C2 12.4177 -10.1880 -0.6330 C.3 1 UNK -0.0378 4 C3 13.2851 -9.1070 -0.4668 C.3 1 UNK 0.0470 5 N 14.6170 -8.9993 -0.2863 N.4 1 UNK -0.3604 6 C4 14.9915 -7.7018 -0.1658 C.3 1 UNK 0.0061 7 C5 13.8264 -6.9361 -0.2733 C.3 1 UNK -0.0168 8 C6 11.4426 -7.5009 -0.6394 C.3 1 UNK -0.0295 9 C7 12.7815 -7.8203 -0.4691 C.3 1 UNK 0.0067 10 C8 13.5713 -5.4329 -0.2035 C.3 1 UNK 0.0181 11 C9 11.0883 -6.0116 -0.6434 C.3 1 UNK 0.0289 12 C10 12.0947 -5.2054 0.2337 C.3 1 UNK -0.0100 13 N1 11.7474 -3.7710 0.1584 N.4 1 UNK 0.2364 14 C11 10.3900 -3.5042 0.6681 C.3 1 UNK -0.0205 15 C12 9.3323 -4.2792 -0.1465 C.3 1 UNK 0.0762 16 C13 9.6560 -5.7866 -0.1201 C.3 1 UNK -0.0250 17 C14 7.9430 -4.0668 0.3862 C.2 1 UNK 0.2236 18 N2 6.9599 -4.6598 -0.3219 N.am 1 UNK -0.2795 19 C15 12.6964 -2.9298 0.9057 C.3 1 UNK -0.0428 20 O 7.7649 -3.3988 1.3920 O.2 1 UNK -0.2752 21 C16 5.5670 -4.5684 0.0920 C.3 1 UNK 0.2201 22 C17 5.0200 -3.1689 0.0165 C.2 1 UNK 0.2710 23 O1 4.7804 -5.2665 -0.8938 O.3 1 UNK -0.2983 24 C18 3.5352 -4.5705 -1.0857 C.3 1 UNK 0.2689 25 N3 3.8558 -3.2450 -0.6359 N.am 1 UNK -0.2363 26 C19 2.9333 -2.1321 -0.7028 C.3 1 UNK 0.0962 27 C20 1.5205 -2.6542 -0.5848 C.2 1 UNK 0.2336 28 C21 2.3589 -4.9275 -0.1603 C.3 1 UNK 0.0987 29 N4 1.2837 -3.9708 -0.3497 N.am 1 UNK -0.2902 30 C22 -0.0756 -4.4666 -0.3081 C.3 1 UNK 0.0153 31 C23 0.1469 -5.9943 -0.3373 C.3 1 UNK -0.0352 32 C24 1.6569 -6.2373 -0.5613 C.3 1 UNK -0.0261 33 O2 3.1369 -4.5897 -2.4594 O.3 1 UNK -0.3481 34 O3 5.5443 -2.1718 0.4851 O.2 1 UNK -0.2704 35 O4 0.6135 -1.8492 -0.7216 O.2 1 UNK -0.2739 36 C25 5.2862 -5.2322 1.4616 C.3 1 UNK 0.0085 37 C26 6.1578 -6.4882 1.6536 C.3 1 UNK -0.0580 38 C27 5.4767 -4.2735 2.6529 C.3 1 UNK -0.0580 39 O5 4.6297 -9.5034 1.7627 O.3 1 UNK -0.2542 40 S 3.5285 -8.4405 1.0278 S.O2 1 UNK 0.0769 41 C28 2.0290 -9.3502 0.5540 C.3 1 UNK 0.0815 42 O6 4.1353 -7.8629 -0.1553 O.2 1 UNK -0.1477 43 O7 3.1782 -7.3894 1.9626 O.2 1 UNK -0.1477 44 H 9.5508 -8.4053 -0.9064 H 1 UNK 0.0621 45 H1 10.3885 -10.6721 -0.9046 H 1 UNK 0.0618 46 H2 12.7632 -11.1604 -0.6413 H 1 UNK 0.0638 47 H3 15.2368 -9.7632 -0.2471 H 1 UNK 0.1653 48 H4 15.9503 -7.3480 -0.0225 H 1 UNK 0.0810 49 H5 13.7353 -4.9934 -1.1652 H 1 UNK 0.0369 50 H6 14.2374 -4.9791 0.5003 H 1 UNK 0.0369 51 H7 11.1469 -5.6653 -1.6541 H 1 UNK 0.0404 52 H8 12.0177 -5.5525 1.2429 H 1 UNK 0.0860 53 H9 11.7923 -3.5320 -0.8322 H 1 UNK 0.2034 54 H10 10.1886 -2.4558 0.5957 H 1 UNK 0.0822 55 H11 10.3388 -3.8256 1.6874 H 1 UNK 0.0822 56 H12 9.3649 -3.9066 -1.1490 H 1 UNK 0.0447 57 H13 9.5813 -6.1503 0.8834 H 1 UNK 0.0282 58 H14 8.9616 -6.3123 -0.7416 H 1 UNK 0.0282 59 H15 7.1890 -5.1648 -1.1354 H 1 UNK 0.1519 60 H16 12.6513 -3.1785 1.9454 H 1 UNK 0.0778 61 H17 12.4399 -1.8994 0.7740 H 1 UNK 0.0778 62 H18 13.6878 -3.1000 0.5409 H 1 UNK 0.0778 63 H19 3.0510 -1.6247 -1.6374 H 1 UNK 0.0562 64 H20 3.1334 -1.4491 0.0962 H 1 UNK 0.0562 65 H21 2.7859 -4.9671 0.8200 H 1 UNK 0.0572 66 H22 -0.6368 -4.1379 -1.1578 H 1 UNK 0.0465 67 H23 -0.6365 -4.1256 0.5369 H 1 UNK 0.0465 68 H24 -0.4161 -6.4307 -1.1357 H 1 UNK 0.0281 69 H25 -0.1756 -6.4407 0.5801 H 1 UNK 0.0281 70 H26 1.8491 -6.4629 -1.5894 H 1 UNK 0.0286 71 H27 2.0114 -7.0657 0.0158 H 1 UNK 0.0286 72 H28 3.8955 -4.3617 -3.0192 H 1 UNK 0.2145 73 H29 4.2535 -5.5120 1.4465 H 1 UNK 0.0345 74 H30 7.1901 -6.2071 1.6685 H 1 UNK 0.0234 75 H31 5.9852 -7.1689 0.8463 H 1 UNK 0.0234 76 H32 5.9034 -6.9608 2.5793 H 1 UNK 0.0234 77 H33 6.5009 -3.9680 2.7046 H 1 UNK 0.0234 78 H34 5.2074 -4.7735 3.5597 H 1 UNK 0.0234 79 H35 4.8541 -3.4133 2.5215 H 1 UNK 0.0234 80 H36 5.4297 -9.0165 2.0151 H 1 UNK 0.2445 81 H37 2.2859 -10.1265 -0.1361 H 1 UNK 0.0489 82 H38 1.3351 -8.6786 0.0932 H 1 UNK 0.0489 83 H39 1.5829 -9.7812 1.4258 H 1 UNK 0.0489 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 9 1 8 7 10 1 9 1 8 1 10 8 9 1 11 8 11 1 12 9 4 1 13 10 12 1 14 11 12 1 15 11 16 1 16 12 13 1 17 13 14 1 18 13 19 1 19 14 15 1 20 15 16 1 21 15 17 1 22 17 18 am 23 17 20 2 24 18 21 1 25 21 22 1 26 21 36 1 27 22 25 am 28 22 34 2 29 21 23 1 30 23 24 1 31 24 25 1 32 24 28 1 33 24 33 1 34 25 26 1 35 26 27 1 36 27 29 am 37 27 35 2 38 28 29 1 39 29 30 1 40 30 31 1 41 31 32 1 42 32 28 1 43 36 37 1 44 36 38 1 45 40 39 1 46 40 42 2 47 40 43 2 48 40 41 1 49 1 44 1 50 2 45 1 51 3 46 1 52 5 47 1 53 6 48 1 54 10 49 1 55 10 50 1 56 11 51 1 57 12 52 1 58 13 53 1 59 14 54 1 60 14 55 1 61 15 56 1 62 16 57 1 63 16 58 1 64 18 59 1 65 19 60 1 66 19 61 1 67 19 62 1 68 26 63 1 69 26 64 1 70 28 65 1 71 30 66 1 72 30 67 1 73 31 68 1 74 31 69 1 75 32 70 1 76 32 71 1 77 33 72 1 78 36 73 1 79 37 74 1 80 37 75 1 81 37 76 1 82 38 77 1 83 38 78 1 84 38 79 1 85 39 80 1 86 41 81 1 87 41 82 1 88 41 83 1 @MOLECULE FDBD00902 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4457 -1.0032 0.4113 O.co2 1 UNK -0.5492 2 O1 -2.4005 -1.9114 0.0531 O.co2 1 UNK -0.5492 3 C 3.9024 -0.4411 0.0362 C.3 1 UNK -0.0427 4 C1 3.1486 0.8194 -0.4313 C.3 1 UNK -0.0253 5 C2 1.6528 0.7393 -0.2472 C.ar 1 UNK -0.0471 6 C3 -1.0946 0.5935 0.0901 C.ar 1 UNK -0.0391 7 C4 -2.5728 0.5152 0.2719 C.3 1 UNK 0.0208 8 C5 3.6076 -0.7760 1.5005 C.3 1 UNK -0.0624 9 C6 3.5239 -1.6299 -0.8505 C.3 1 UNK -0.0624 10 C7 0.8690 0.2281 -1.2695 C.ar 1 UNK -0.0583 11 C8 1.0897 1.1791 0.9405 C.ar 1 UNK -0.0583 12 C9 -0.5135 0.1549 -1.0998 C.ar 1 UNK -0.0577 13 C10 -0.2929 1.1057 1.1102 C.ar 1 UNK -0.0577 14 C11 -3.3736 1.3495 -0.7486 C.3 1 UNK -0.0532 15 C12 -3.1004 -0.9233 0.2332 C.2 1 UNK 0.0489 16 H 4.9502 -0.2407 -0.0472 H 1 UNK 0.0299 17 H1 3.3528 0.9682 -1.4710 H 1 UNK 0.0316 18 H2 3.4937 1.6310 0.1746 H 1 UNK 0.0316 19 H3 -2.7266 0.9308 1.2458 H 1 UNK 0.0406 20 H4 2.5640 -0.9819 1.6162 H 1 UNK 0.0232 21 H5 3.8777 0.0552 2.1178 H 1 UNK 0.0232 22 H6 4.1750 -1.6354 1.7910 H 1 UNK 0.0232 23 H7 2.4752 -1.8224 -0.7604 H 1 UNK 0.0232 24 H8 4.0731 -2.4946 -0.5413 H 1 UNK 0.0232 25 H9 3.7588 -1.4038 -1.8696 H 1 UNK 0.0232 26 H10 1.3040 -0.0952 -2.1477 H 1 UNK 0.0620 27 H11 1.6875 1.5572 1.6920 H 1 UNK 0.0620 28 H12 -1.1066 -0.2238 -1.8547 H 1 UNK 0.0621 29 H13 -0.7227 1.4304 1.9905 H 1 UNK 0.0621 30 H14 -3.2305 0.9465 -1.7294 H 1 UNK 0.0239 31 H15 -3.0325 2.3634 -0.7263 H 1 UNK 0.0239 32 H16 -4.4133 1.3174 -0.4980 H 1 UNK 0.0239 @BOND 1 1 15 ar 2 2 15 ar 3 3 4 1 4 3 8 1 5 3 9 1 6 4 5 1 7 5 10 ar 8 5 11 ar 9 6 7 1 10 6 12 ar 11 6 13 ar 12 7 14 1 13 7 15 1 14 10 12 ar 15 11 13 ar 16 3 16 1 17 4 17 1 18 4 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBD00903 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5931 0.3282 0.7044 O.3 1 UNK -0.3307 2 O1 -7.0159 0.6306 2.4616 O.3 1 UNK -0.3732 3 O2 -7.5700 1.2065 -1.0816 O.3 1 UNK -0.4417 4 O3 -4.3332 -1.6159 -0.5553 O.3 1 UNK -0.4602 5 O4 -7.0864 -1.4903 -1.3013 O.3 1 UNK -0.3818 6 O5 -9.6532 1.9073 -0.3965 O.2 1 UNK -0.2267 7 O6 0.1706 -2.3625 0.8857 O.2 1 UNK -0.5593 8 O7 1.6616 -0.2677 -2.4161 O.2 1 UNK -0.2847 9 O8 2.2919 -2.6751 1.6609 O.3 1 UNK -0.7543 10 O9 3.7641 -0.2574 1.5669 O.2 1 UNK -0.2698 11 O10 9.7491 -0.7545 -0.4264 O.3 1 UNK -0.5065 12 N -8.7583 2.5923 -2.4006 N.am 1 UNK -0.2950 13 N1 3.4222 -1.3620 -0.4507 N.am 1 UNK -0.2727 14 C -5.2785 1.5553 1.0022 C.3 1 UNK 0.0976 15 C1 -6.7958 1.2998 1.2157 C.3 1 UNK 0.1262 16 C2 -7.4310 0.4438 0.1141 C.3 1 UNK 0.1648 17 C3 -6.5758 -0.7933 -0.1688 C.3 1 UNK 0.1565 18 C4 -5.1083 -0.4254 -0.3928 C.3 1 UNK 0.2320 19 C5 -4.6319 2.0808 2.2974 C.3 1 UNK -0.0334 20 C6 -5.0044 2.5941 -0.0988 C.3 1 UNK -0.0334 21 C7 -8.3286 0.8640 2.9488 C.3 1 UNK 0.0371 22 C8 -2.9852 -1.4537 -0.7395 C.ar 1 UNK 0.1356 23 C9 -8.7404 1.8994 -1.2157 C.2 1 UNK 0.3981 24 C10 -2.0697 -1.9974 0.1540 C.ar 1 UNK 0.0872 25 C11 -2.5297 -0.7244 -1.8358 C.ar 1 UNK -0.0183 26 C12 -0.7046 -1.8055 -0.0688 C.ar 1 UNK 0.2811 27 C13 -0.2160 -1.0917 -1.1642 C.ar 1 UNK 0.1195 28 C14 -1.1571 -0.5421 -2.0457 C.ar 1 UNK -0.0386 29 C15 -2.5475 -2.7711 1.3395 C.3 1 UNK -0.0275 30 C16 1.2397 -0.9571 -1.2998 C.ar 1 UNK 0.2229 31 C17 2.0604 -1.4733 -0.3734 C.ar 1 UNK 0.1579 32 C18 1.5480 -2.2109 0.8031 C.ar 1 UNK 0.1997 33 C19 4.1925 -0.7578 0.5298 C.2 1 UNK 0.2485 34 C20 5.6577 -0.7526 0.2807 C.ar 1 UNK 0.0375 35 C21 7.8311 0.2530 0.5995 C.ar 1 UNK -0.0015 36 C22 6.4560 0.2486 0.8335 C.ar 1 UNK -0.0427 37 C23 6.2343 -1.7493 -0.5067 C.ar 1 UNK -0.0462 38 C24 8.6707 1.3321 1.1996 C.3 1 UNK -0.0058 39 C25 8.4077 -0.7438 -0.1877 C.ar 1 UNK 0.1203 40 C26 7.6092 -1.7450 -0.7409 C.ar 1 UNK -0.0192 41 C27 8.5246 2.6538 0.4870 C.2 1 UNK -0.0809 42 C28 9.4743 3.3603 -0.1554 C.2 1 UNK -0.0793 43 C29 10.8910 2.8534 -0.2151 C.3 1 UNK -0.0440 44 C30 9.2581 4.6764 -0.8468 C.3 1 UNK -0.0440 45 H -8.0167 -1.7183 -1.1482 H 1 UNK 0.2102 46 H1 -0.1893 -2.8512 1.5995 H 1 UNK 0.5624 47 H2 10.2955 -0.0872 -0.0601 H 1 UNK 0.2921 48 H3 -7.9890 2.5405 -3.0128 H 1 UNK 0.1482 49 H4 -9.5404 3.1410 -2.6382 H 1 UNK 0.1482 50 H5 3.8773 -1.7296 -1.2425 H 1 UNK 0.1555 51 H6 -7.2543 2.2665 1.1995 H 1 UNK 0.0663 52 H7 -8.3967 0.1292 0.4508 H 1 UNK 0.0790 53 H8 -6.6238 -1.4289 0.6906 H 1 UNK 0.0694 54 H9 -5.0461 0.1753 -1.2761 H 1 UNK 0.1085 55 H10 -4.8020 1.3822 3.0898 H 1 UNK 0.0258 56 H11 -5.0652 3.0246 2.5549 H 1 UNK 0.0258 57 H12 -3.5793 2.2007 2.1474 H 1 UNK 0.0258 58 H13 -5.4402 2.2628 -1.0182 H 1 UNK 0.0258 59 H14 -3.9482 2.7090 -0.2258 H 1 UNK 0.0258 60 H15 -5.4341 3.5330 0.1817 H 1 UNK 0.0258 61 H16 -8.4603 0.3514 3.8787 H 1 UNK 0.0524 62 H17 -9.0423 0.5027 2.2382 H 1 UNK 0.0524 63 H18 -8.4727 1.9139 3.0968 H 1 UNK 0.0524 64 H19 -3.2082 -0.3159 -2.4975 H 1 UNK 0.0654 65 H20 -0.8344 0.0039 -2.8598 H 1 UNK 0.0629 66 H21 -3.6169 -2.8070 1.3346 H 1 UNK 0.0282 67 H22 -2.2107 -2.2940 2.2361 H 1 UNK 0.0282 68 H23 -2.1571 -3.7664 1.2968 H 1 UNK 0.0282 69 H24 6.0293 0.9862 1.4157 H 1 UNK 0.0629 70 H25 5.6435 -2.4899 -0.9160 H 1 UNK 0.0626 71 H26 9.6966 1.0314 1.1546 H 1 UNK 0.0357 72 H27 8.3410 1.4725 2.2078 H 1 UNK 0.0357 73 H28 8.0358 -2.4824 -1.3234 H 1 UNK 0.0654 74 H29 7.5794 3.0680 0.4925 H 1 UNK 0.0575 75 H30 10.9567 1.9170 0.2984 H 1 UNK 0.0274 76 H31 11.5433 3.5622 0.2508 H 1 UNK 0.0274 77 H32 11.1796 2.7209 -1.2369 H 1 UNK 0.0274 78 H33 8.2308 4.9619 -0.7571 H 1 UNK 0.0274 79 H34 9.5129 4.5817 -1.8817 H 1 UNK 0.0274 80 H35 9.8766 5.4230 -0.3941 H 1 UNK 0.0274 @BOND 1 1 14 1 2 1 18 1 3 2 15 1 4 2 21 1 5 3 16 1 6 3 23 1 7 4 18 1 8 4 22 1 9 5 17 1 10 6 23 2 11 7 26 ar 12 7 32 ar 13 8 30 2 14 9 32 0 15 10 33 2 16 11 39 1 17 12 23 am 18 13 31 1 19 13 33 am 20 14 15 1 21 14 19 1 22 14 20 1 23 15 16 1 24 16 17 1 25 17 18 1 26 22 24 ar 27 22 25 ar 28 24 26 ar 29 24 29 1 30 25 28 ar 31 26 27 ar 32 27 28 ar 33 27 30 ar 34 30 31 ar 35 31 32 ar 36 33 34 1 37 34 36 ar 38 34 37 ar 39 35 36 ar 40 35 38 1 41 35 39 ar 42 37 40 ar 43 38 41 1 44 39 40 ar 45 41 42 2 46 42 43 1 47 42 44 1 48 5 45 1 49 7 46 1 50 11 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 15 51 1 55 16 52 1 56 17 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 19 57 1 61 20 58 1 62 20 59 1 63 20 60 1 64 21 61 1 65 21 62 1 66 21 63 1 67 25 64 1 68 28 65 1 69 29 66 1 70 29 67 1 71 29 68 1 72 36 69 1 73 37 70 1 74 38 71 1 75 38 72 1 76 40 73 1 77 41 74 1 78 43 75 1 79 43 76 1 80 43 77 1 81 44 78 1 82 44 79 1 83 44 80 1 @MOLECULE FDBD00904 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.8019 1.2308 0.5170 S.3 1 UNK -0.1275 2 O -2.2842 -2.5451 -1.2026 O.2 1 UNK -0.2734 3 O1 -5.3517 1.0760 -0.8170 O.co2 1 UNK -0.5478 4 O2 -5.1157 -0.6970 0.5961 O.co2 1 UNK -0.5478 5 O3 2.1598 -2.0405 1.2167 O.2 1 UNK -0.2754 6 N -2.4781 -0.7369 0.3018 N.am 1 UNK -0.2761 7 N1 0.5677 -1.3807 -0.3375 N.am 1 UNK -0.3015 8 C -1.3100 -0.4177 1.1279 C.3 1 UNK 0.1003 9 C1 -2.5670 1.6679 0.1134 C.3 1 UNK 0.0366 10 C2 -3.1671 0.3360 -0.3862 C.3 1 UNK 0.0807 11 C3 -0.6142 -1.6325 0.4990 C.3 1 UNK 0.1277 12 C4 -1.9181 -1.8261 -0.3007 C.2 1 UNK 0.2401 13 C5 -3.2193 2.2224 1.3871 C.3 1 UNK -0.0486 14 C6 -2.5771 2.7313 -0.9863 C.3 1 UNK -0.0486 15 C7 -4.6296 0.1576 -0.1297 C.2 1 UNK 0.0635 16 C8 1.8730 -1.6107 0.1024 C.2 1 UNK 0.2180 17 C9 2.9020 -1.2655 -0.9563 C.3 1 UNK 0.0491 18 C10 3.8679 -0.1949 -0.5225 C.ar 1 UNK -0.0386 19 C11 3.5670 1.1373 -0.7687 C.ar 1 UNK -0.0581 20 C12 5.0457 -0.5556 0.1171 C.ar 1 UNK -0.0581 21 C13 4.4619 2.1290 -0.3670 C.ar 1 UNK -0.0615 22 C14 5.9405 0.4362 0.5190 C.ar 1 UNK -0.0615 23 C15 5.6486 1.7786 0.2769 C.ar 1 UNK -0.0617 24 H 0.4331 -1.0342 -1.2491 H 1 UNK 0.1495 25 H1 -1.2564 -0.3293 2.1929 H 1 UNK 0.0640 26 H2 -3.0425 0.3329 -1.4489 H 1 UNK 0.0576 27 H3 -0.1676 -2.3881 1.1109 H 1 UNK 0.0622 28 H4 -3.2074 1.4719 2.1497 H 1 UNK 0.0244 29 H5 -4.2307 2.5017 1.1773 H 1 UNK 0.0244 30 H6 -2.6746 3.0802 1.7224 H 1 UNK 0.0244 31 H7 -2.1206 2.3355 -1.8694 H 1 UNK 0.0244 32 H8 -2.0308 3.5903 -0.6568 H 1 UNK 0.0244 33 H9 -3.5869 3.0119 -1.2019 H 1 UNK 0.0244 34 H10 2.3881 -0.9250 -1.8309 H 1 UNK 0.0407 35 H11 3.4734 -2.1507 -1.1429 H 1 UNK 0.0407 36 H12 2.6879 1.3923 -1.2453 H 1 UNK 0.0620 37 H13 5.2578 -1.5500 0.2940 H 1 UNK 0.0620 38 H14 4.2460 3.1221 -0.5462 H 1 UNK 0.0618 39 H15 6.8184 0.1768 0.9954 H 1 UNK 0.0618 40 H16 6.3106 2.5124 0.5742 H 1 UNK 0.0618 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 ar 5 4 15 ar 6 5 16 2 7 6 8 1 8 6 10 1 9 6 12 am 10 7 11 1 11 7 16 am 12 8 11 1 13 9 10 1 14 9 13 1 15 9 14 1 16 10 15 1 17 11 12 1 18 16 17 1 19 17 18 1 20 18 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 23 ar 26 7 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 17 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 @MOLECULE FDBD00905 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9940 2.0443 0.3918 O.3 1 UNK -0.4616 2 O1 -3.7843 -0.4647 1.2725 O.3 1 UNK -0.4646 3 O2 0.4889 3.3819 1.5340 O.2 1 UNK -0.2452 4 O3 -2.6297 -2.2540 0.3645 O.2 1 UNK -0.2452 5 O4 3.2562 -3.4915 -1.2831 O.2 1 UNK -0.3961 6 O5 2.0310 -2.1790 -2.5534 O.2 1 UNK -0.1300 7 N -1.6804 1.5307 -1.9155 N.pl3 1 UNK -0.3207 8 N1 2.3832 -2.6025 -1.4266 N.4 1 UNK 0.0060 9 C -0.8465 0.5338 0.6021 C.3 1 UNK 0.0507 10 C1 -0.2407 1.7802 -0.0534 C.2 1 UNK 0.0652 11 C2 -2.0534 -0.0166 -0.1643 C.2 1 UNK 0.0651 12 C3 0.2021 -0.5326 0.7402 C.ar 1 UNK -0.0329 13 C4 -0.6627 2.2101 -1.2644 C.2 1 UNK 0.0157 14 C5 -2.3963 0.4739 -1.3768 C.2 1 UNK 0.0157 15 C6 0.7965 -1.0639 -0.3980 C.ar 1 UNK -0.0275 16 C7 0.7682 2.5118 0.7300 C.2 1 UNK 0.3375 17 C8 0.5662 -0.9777 2.0055 C.ar 1 UNK -0.0575 18 C9 -0.1111 3.3947 -2.0107 C.3 1 UNK -0.0260 19 C10 -3.5276 -0.0282 -2.2327 C.3 1 UNK -0.0260 20 C11 -2.8395 -1.0637 0.5083 C.2 1 UNK 0.3373 21 C12 1.7695 -2.0549 -0.2693 C.ar 1 UNK 0.1219 22 C13 1.5392 -1.9687 2.1343 C.ar 1 UNK -0.0593 23 C14 2.1409 -2.5073 0.9969 C.ar 1 UNK -0.0316 24 C15 3.0890 2.6624 1.0755 C.3 1 UNK 0.0900 25 C16 -4.6360 -1.3590 1.9963 C.3 1 UNK 0.0820 26 C17 4.3835 2.0407 0.5965 C.3 1 UNK -0.0306 27 H 3.6725 -3.8650 -2.0349 H 1 UNK 0.3292 28 H1 -1.9115 1.8203 -2.8276 H 1 UNK 0.1516 29 H2 -1.1995 0.8299 1.5678 H 1 UNK 0.0451 30 H3 0.5195 -0.7271 -1.3333 H 1 UNK 0.0643 31 H4 0.1191 -0.5772 2.8450 H 1 UNK 0.0621 32 H5 -0.6299 3.5038 -2.9401 H 1 UNK 0.0290 33 H6 0.9312 3.2434 -2.1996 H 1 UNK 0.0290 34 H7 -0.2424 4.2792 -1.4230 H 1 UNK 0.0290 35 H8 -3.5702 0.5413 -3.1375 H 1 UNK 0.0290 36 H9 -4.4505 0.0767 -1.7015 H 1 UNK 0.0290 37 H10 -3.3665 -1.0596 -2.4677 H 1 UNK 0.0290 38 H11 1.8140 -2.3035 3.0710 H 1 UNK 0.0618 39 H12 2.8609 -3.2405 1.0922 H 1 UNK 0.0640 40 H13 2.9861 2.5095 2.1295 H 1 UNK 0.0695 41 H14 3.0955 3.7128 0.8720 H 1 UNK 0.0695 42 H15 -5.3440 -0.7944 2.5662 H 1 UNK 0.0661 43 H16 -4.0447 -1.9592 2.6559 H 1 UNK 0.0661 44 H17 -5.1559 -1.9920 1.3078 H 1 UNK 0.0661 45 H18 4.3724 0.9907 0.8021 H 1 UNK 0.0262 46 H19 5.2074 2.4952 1.1060 H 1 UNK 0.0262 47 H20 4.4857 2.1968 -0.4571 H 1 UNK 0.0262 @BOND 1 1 16 1 2 1 24 1 3 2 20 1 4 2 25 1 5 3 16 2 6 4 20 2 7 5 8 1 8 6 8 2 9 7 13 1 10 7 14 1 11 8 21 1 12 9 10 1 13 9 11 1 14 9 12 1 15 10 13 2 16 10 16 1 17 11 14 2 18 11 20 1 19 12 15 ar 20 12 17 ar 21 13 18 1 22 14 19 1 23 15 21 ar 24 17 22 ar 25 21 23 ar 26 22 23 ar 27 24 26 1 28 5 27 1 29 7 28 1 30 9 29 1 31 15 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 22 38 1 40 23 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 46 26 45 1 47 26 46 1 48 26 47 1 @MOLECULE FDBD00906 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5052 -1.0118 -1.5758 O.co2 1 UNK -0.5440 2 O1 2.4253 -2.0168 0.7919 O.3 1 UNK -0.3790 3 O2 -2.9655 -1.6842 0.0249 O.co2 1 UNK -0.5440 4 O3 3.8371 -0.0275 -0.6288 O.2 1 UNK -0.2942 5 N 0.0132 0.7419 0.4957 N.4 1 UNK 0.2419 6 N1 -3.7277 0.9375 0.3721 N.4 1 UNK 0.2287 7 C -1.3455 1.0386 0.9363 C.3 1 UNK 0.0177 8 C1 -2.3802 0.6791 -0.1310 C.3 1 UNK 0.0567 9 C2 0.6168 -0.4700 0.8020 C.3 1 UNK 0.0020 10 C3 0.7715 1.6892 -0.1770 C.3 1 UNK -0.0247 11 C4 -2.3342 -0.7888 -0.5207 C.2 1 UNK 0.0946 12 C5 1.8723 -0.8014 0.4686 C.3 1 UNK 0.1525 13 C6 2.0366 1.5103 -0.5793 C.3 1 UNK 0.0488 14 C7 2.6854 0.2039 -0.2788 C.2 1 UNK 0.1718 15 H 1.7735 -2.5511 1.2721 H 1 UNK 0.2106 16 H1 -0.7833 0.5333 -0.1063 H 1 UNK 0.2037 17 H2 -3.8059 1.9165 0.6474 H 1 UNK 0.2003 18 H3 -3.9091 0.3416 1.1798 H 1 UNK 0.2003 19 H4 -4.4086 0.7347 -0.3598 H 1 UNK 0.2003 20 H5 -1.4191 2.0841 1.1518 H 1 UNK 0.0875 21 H6 -1.5483 0.4511 1.8073 H 1 UNK 0.0875 22 H7 -2.1464 1.2810 -0.9842 H 1 UNK 0.0969 23 H8 -0.0051 -1.2202 0.3601 H 1 UNK 0.0844 24 H9 0.7125 -0.3794 1.8639 H 1 UNK 0.0844 25 H10 0.7933 2.5459 0.4637 H 1 UNK 0.0818 26 H11 0.2676 1.7081 -1.1207 H 1 UNK 0.0818 27 H12 1.5973 -1.7406 0.9013 H 1 UNK 0.0727 28 H13 2.6284 2.2734 -0.1185 H 1 UNK 0.0395 29 H14 1.9859 1.5452 -1.6475 H 1 UNK 0.0395 @BOND 1 1 11 ar 2 2 12 1 3 3 11 ar 4 4 14 2 5 5 7 1 6 5 9 1 7 5 10 1 8 6 8 1 9 7 8 1 10 8 11 1 11 9 12 1 12 10 13 1 13 12 14 1 14 13 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 12 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBD00907 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5901 0.2161 1.5251 O.2 1 UNK -0.2693 2 N -0.5961 0.0315 -0.5933 N.am 1 UNK -0.2804 3 N1 -3.9166 0.9412 0.3790 N.4 1 UNK 0.2272 4 C 0.7864 -0.0010 -0.2930 C.ar 1 UNK 0.0394 5 C1 1.4043 -1.2205 -0.0590 C.ar 1 UNK -0.0290 6 C2 1.5000 1.1870 -0.2377 C.ar 1 UNK -0.0290 7 C3 -2.9995 0.1392 -0.4273 C.3 1 UNK 0.0506 8 C4 -1.6577 0.1400 0.3015 C.2 1 UNK 0.2651 9 C5 2.7670 -1.2525 0.2369 C.ar 1 UNK -0.0571 10 C6 2.8627 1.1549 0.0580 C.ar 1 UNK -0.0571 11 C7 0.6506 -2.5097 -0.1146 C.3 1 UNK -0.0379 12 C8 0.8498 2.5093 -0.4868 C.3 1 UNK -0.0379 13 C9 3.4963 -0.0649 0.2953 C.ar 1 UNK -0.0611 14 C10 -3.5571 -1.2706 -0.5842 C.3 1 UNK -0.0130 15 H -0.8354 -0.0298 -1.5463 H 1 UNK 0.1550 16 H1 -3.5421 1.8842 0.4831 H 1 UNK 0.2002 17 H2 -4.0228 0.5141 1.2992 H 1 UNK 0.2002 18 H3 -4.8253 0.9852 -0.0823 H 1 UNK 0.2002 19 H4 -2.8774 0.5386 -1.4124 H 1 UNK 0.0946 20 H5 3.2357 -2.1550 0.4126 H 1 UNK 0.0621 21 H6 3.4022 2.0336 0.1012 H 1 UNK 0.0621 22 H7 -0.3743 -2.3137 -0.3514 H 1 UNK 0.0278 23 H8 0.7100 -2.9988 0.8352 H 1 UNK 0.0278 24 H9 1.0764 -3.1396 -0.8674 H 1 UNK 0.0278 25 H10 -0.1888 2.3619 -0.6980 H 1 UNK 0.0278 26 H11 1.3194 2.9860 -1.3217 H 1 UNK 0.0278 27 H12 0.9532 3.1267 0.3810 H 1 UNK 0.0278 28 H13 4.5046 -0.0887 0.5141 H 1 UNK 0.0618 29 H14 -3.6952 -1.7091 0.3820 H 1 UNK 0.0289 30 H15 -2.8707 -1.8646 -1.1507 H 1 UNK 0.0289 31 H16 -4.4968 -1.2278 -1.0941 H 1 UNK 0.0289 @BOND 1 1 8 2 2 2 4 1 3 2 8 am 4 3 7 1 5 4 5 ar 6 4 6 ar 7 5 9 ar 8 5 11 1 9 6 10 ar 10 6 12 1 11 7 8 1 12 7 14 1 13 9 13 ar 14 10 13 ar 15 2 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 7 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBD00908 38 37 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0155 0.8867 0.9921 S.3 1 UNK -0.0359 2 P -1.5955 0.5578 -0.3105 P.3 1 UNK 0.3914 3 O -2.9784 0.9187 0.4652 O.3 1 UNK -0.3005 4 O1 -1.7661 -1.0266 -0.6326 O.3 1 UNK -0.3005 5 O2 -1.4235 1.3649 -1.5714 O.2 1 UNK -0.2458 6 N 3.9660 0.0784 0.0436 N.4 1 UNK 0.2375 7 C 2.7641 0.5247 0.8634 C.3 1 UNK -0.0211 8 C1 4.0108 0.8629 -1.2598 C.3 1 UNK -0.0418 9 C2 5.2416 0.3336 0.8335 C.3 1 UNK -0.0418 10 C3 3.8479 -1.4077 -0.2628 C.3 1 UNK -0.0418 11 C4 1.4842 0.3547 0.0614 C.3 1 UNK 0.0449 12 C5 -4.2101 0.7223 -0.2081 C.3 1 UNK 0.0549 13 C6 -1.9402 -1.9515 0.4268 C.3 1 UNK 0.0549 14 C7 -5.3439 1.1255 0.7104 C.3 1 UNK -0.0410 15 C8 -2.0725 -3.3443 -0.1513 C.3 1 UNK -0.0410 16 H 2.8804 1.5550 1.1278 H 1 UNK 0.0823 17 H1 2.7032 -0.0765 1.7464 H 1 UNK 0.0823 18 H2 4.0938 1.9077 -1.0445 H 1 UNK 0.0778 19 H3 3.1140 0.6833 -1.8152 H 1 UNK 0.0778 20 H4 4.8560 0.5492 -1.8360 H 1 UNK 0.0778 21 H5 5.3247 1.3784 1.0490 H 1 UNK 0.0778 22 H6 6.0868 0.0200 0.2571 H 1 UNK 0.0778 23 H7 5.2101 -0.2181 1.7498 H 1 UNK 0.0778 24 H8 2.9511 -1.5872 -0.8182 H 1 UNK 0.0778 25 H9 3.8165 -1.9594 0.6535 H 1 UNK 0.0778 26 H10 4.6931 -1.7213 -0.8391 H 1 UNK 0.0778 27 H11 1.5568 0.9395 -0.8317 H 1 UNK 0.0434 28 H12 1.3724 -0.6856 -0.1627 H 1 UNK 0.0434 29 H13 -4.3132 -0.3090 -0.4738 H 1 UNK 0.0562 30 H14 -4.2354 1.3181 -1.0965 H 1 UNK 0.0562 31 H15 -2.8250 -1.7055 0.9759 H 1 UNK 0.0562 32 H16 -1.0966 -1.9115 1.0837 H 1 UNK 0.0562 33 H17 -5.3146 0.5272 1.5970 H 1 UNK 0.0252 34 H18 -6.2781 0.9766 0.2104 H 1 UNK 0.0252 35 H19 -5.2404 2.1576 0.9730 H 1 UNK 0.0252 36 H20 -2.9171 -3.3794 -0.8073 H 1 UNK 0.0252 37 H21 -2.2080 -4.0486 0.6427 H 1 UNK 0.0252 38 H22 -1.1859 -3.5893 -0.6979 H 1 UNK 0.0252 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 4 1 5 2 5 2 6 3 12 1 7 4 13 1 8 6 7 1 9 6 8 1 10 6 9 1 11 6 10 1 12 7 11 1 13 12 14 1 14 13 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 @MOLECULE FDBD00909 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1090 2.1335 0.3523 O.2 1 UNK -0.2753 2 O1 1.3176 3.9240 -0.1306 O.2 1 UNK -0.2739 3 N 1.7936 1.6527 0.0495 N.am 1 UNK -0.2913 4 N1 -0.9548 1.2517 0.4042 N.am 1 UNK -0.2903 5 C 1.3741 0.3889 0.6720 C.3 1 UNK 0.0672 6 C1 -2.8773 -0.1470 -0.2311 C.3 1 UNK 0.0358 7 C2 -0.0667 0.0951 0.2420 C.3 1 UNK 0.0380 8 C3 -3.2112 -0.9955 0.9979 C.3 1 UNK -0.0419 9 C4 -4.1038 0.0516 -1.1244 C.3 1 UNK -0.0419 10 C5 -2.3367 1.1844 0.1985 C.2 1 UNK 0.2191 11 C6 -3.8525 -2.3247 0.6083 C.3 1 UNK -0.0524 12 C7 -4.7433 -1.2800 -1.5089 C.3 1 UNK -0.0524 13 C8 2.2804 -0.7930 0.3756 C.ar 1 UNK -0.0223 14 C9 3.1506 1.7662 -0.4742 C.3 1 UNK 0.0194 15 C10 -0.3595 2.5157 0.8293 C.3 1 UNK 0.0913 16 C11 -5.0762 -2.1204 -0.2799 C.3 1 UNK -0.0530 17 C12 3.4958 0.5747 -1.3555 C.3 1 UNK -0.0115 18 C13 0.9758 2.7770 0.1579 C.2 1 UNK 0.2335 19 C14 3.2918 -0.7084 -0.5980 C.ar 1 UNK -0.0409 20 C15 2.1123 -1.9964 1.0788 C.ar 1 UNK -0.0565 21 C16 4.0844 -1.8286 -0.8822 C.ar 1 UNK -0.0582 22 C17 2.9165 -3.1019 0.8010 C.ar 1 UNK -0.0614 23 C18 3.8982 -3.0196 -0.1825 C.ar 1 UNK -0.0615 24 H 1.4428 0.5189 1.7319 H 1 UNK 0.0566 25 H1 -2.1357 -0.6679 -0.8000 H 1 UNK 0.0394 26 H2 -0.0642 -0.1922 -0.7887 H 1 UNK 0.0486 27 H3 -0.4378 -0.6871 0.8708 H 1 UNK 0.0486 28 H4 -3.8907 -0.4519 1.6205 H 1 UNK 0.0272 29 H5 -2.2992 -1.2044 1.5171 H 1 UNK 0.0272 30 H6 -3.8047 0.5628 -2.0155 H 1 UNK 0.0272 31 H7 -4.8252 0.6230 -0.5785 H 1 UNK 0.0272 32 H8 -4.1511 -2.8397 1.4974 H 1 UNK 0.0265 33 H9 -3.1325 -2.8948 0.0592 H 1 UNK 0.0265 34 H10 -4.0627 -1.8257 -2.1284 H 1 UNK 0.0265 35 H11 -5.6549 -1.0746 -2.0301 H 1 UNK 0.0265 36 H12 3.8391 1.8077 0.3438 H 1 UNK 0.0468 37 H13 3.2153 2.6567 -1.0638 H 1 UNK 0.0468 38 H14 -0.2125 2.4879 1.8888 H 1 UNK 0.0560 39 H15 -1.0272 3.3032 0.5484 H 1 UNK 0.0560 40 H16 -5.8366 -1.6232 0.2853 H 1 UNK 0.0265 41 H17 -5.4132 -3.0802 -0.6117 H 1 UNK 0.0265 42 H18 4.5188 0.6458 -1.6611 H 1 UNK 0.0328 43 H19 2.8568 0.5787 -2.2137 H 1 UNK 0.0328 44 H20 1.3861 -2.0639 1.8090 H 1 UNK 0.0621 45 H21 4.8101 -1.7714 -1.6137 H 1 UNK 0.0620 46 H22 2.7836 -3.9811 1.3248 H 1 UNK 0.0618 47 H23 4.4878 -3.8399 -0.3934 H 1 UNK 0.0618 @BOND 1 1 10 2 2 2 18 2 3 3 5 1 4 3 14 1 5 3 18 am 6 4 7 1 7 4 10 am 8 4 15 1 9 5 7 1 10 5 13 1 11 6 8 1 12 6 9 1 13 6 10 1 14 8 11 1 15 9 12 1 16 11 16 1 17 12 16 1 18 13 19 ar 19 13 20 ar 20 14 17 1 21 15 18 1 22 17 19 1 23 19 21 ar 24 20 22 ar 25 21 23 ar 26 22 23 ar 27 5 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 @MOLECULE FDBD00910 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1109 -2.6635 -0.3503 F 1 UNK -0.2396 2 O 2.8988 -2.2970 -0.2189 O.2 1 UNK -0.2960 3 O1 5.2330 -1.1914 -0.6774 O.co2 1 UNK -0.5489 4 O2 5.6358 0.5750 0.7183 O.co2 1 UNK -0.5489 5 N -3.0806 -0.0884 -0.0133 N.4 1 UNK 0.2470 6 N1 -5.8499 0.5568 0.2392 N.4 1 UNK 0.2345 7 N2 1.5423 1.5161 0.2831 N.4 1 UNK 0.2386 8 C -3.8982 -0.7432 1.0170 C.3 1 UNK 0.0097 9 C1 -3.5809 1.2032 -0.4964 C.3 1 UNK 0.0097 10 C2 -5.3663 -0.7768 0.5936 C.3 1 UNK 0.0077 11 C3 -5.0609 1.1010 -0.8646 C.3 1 UNK 0.0077 12 C4 -1.7056 -0.3487 -0.0262 C.3 1 UNK 0.0165 13 C5 0.5900 0.4821 0.1254 C.3 1 UNK -0.0058 14 C6 -0.7988 0.7042 0.1330 C.3 1 UNK 0.0367 15 C7 1.0295 -0.8505 -0.0506 C.3 1 UNK 0.0641 16 C8 -1.2467 -1.6502 -0.1973 C.3 1 UNK 0.1442 17 C9 0.1209 -1.9057 -0.2101 C.3 1 UNK -0.0017 18 C10 1.0700 2.8864 0.4647 C.3 1 UNK -0.0345 19 C11 2.4852 -1.1540 -0.0691 C.2 1 UNK 0.1554 20 C12 2.8903 1.2068 0.2597 C.3 1 UNK -0.0166 21 C13 3.4169 -0.0124 0.1003 C.3 1 UNK 0.0970 22 C14 0.9126 3.5996 -0.8622 C.3 1 UNK -0.0245 23 C15 4.8738 -0.1493 0.1021 C.2 1 UNK 0.0571 24 H -3.2741 -0.6549 -0.8391 H 1 UNK 0.2042 25 H1 -5.7666 1.1719 1.0486 H 1 UNK 0.2018 26 H2 -6.8262 0.4920 -0.0488 H 1 UNK 0.2018 27 H3 2.3497 2.1212 0.4328 H 1 UNK 0.2037 28 H4 -3.8087 -0.2007 1.9349 H 1 UNK 0.0868 29 H5 -3.5523 -1.7474 1.1469 H 1 UNK 0.0868 30 H6 -3.0225 1.4959 -1.3609 H 1 UNK 0.0868 31 H7 -3.4672 1.9304 0.2802 H 1 UNK 0.0868 32 H8 -5.4694 -1.4212 -0.2543 H 1 UNK 0.0867 33 H9 -5.9462 -1.1374 1.4173 H 1 UNK 0.0867 34 H10 -5.4275 2.0767 -1.1064 H 1 UNK 0.0867 35 H11 -5.1544 0.4414 -1.7020 H 1 UNK 0.0867 36 H12 -0.8240 -0.9550 -0.0264 H 1 UNK 0.0882 37 H13 0.6580 1.5394 0.2751 H 1 UNK 0.0860 38 H14 -1.0270 1.1602 1.0737 H 1 UNK 0.0376 39 H15 -0.9468 1.2739 -0.7605 H 1 UNK 0.0376 40 H16 0.1711 -0.2165 0.0268 H 1 UNK 0.0434 41 H17 -2.2272 -1.2233 -0.1626 H 1 UNK 0.0709 42 H18 0.3132 -2.6017 0.5795 H 1 UNK 0.0304 43 H19 0.3011 -2.2382 -1.2110 H 1 UNK 0.0304 44 H20 1.7762 3.4209 1.0651 H 1 UNK 0.0812 45 H21 0.1133 2.8512 0.9426 H 1 UNK 0.0812 46 H22 3.2742 1.5574 1.1949 H 1 UNK 0.0825 47 H23 3.1603 1.6447 -0.6785 H 1 UNK 0.0825 48 H24 3.9246 -0.9466 -0.0195 H 1 UNK 0.0491 49 H25 1.8602 3.6455 -1.3571 H 1 UNK 0.0281 50 H26 0.5502 4.5920 -0.6929 H 1 UNK 0.0281 51 H27 0.2162 3.0651 -1.4740 H 1 UNK 0.0281 @BOND 1 1 16 1 2 2 19 2 3 3 23 ar 4 4 23 ar 5 5 8 1 6 5 9 1 7 5 12 1 8 6 10 1 9 6 11 1 10 7 13 1 11 7 18 1 12 7 20 1 13 8 10 1 14 9 11 1 15 12 14 1 16 12 16 1 17 13 14 1 18 13 15 1 19 15 17 1 20 15 19 1 21 16 17 1 22 18 22 1 23 19 21 1 24 20 21 1 25 21 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 @MOLECULE FDBD00911 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8127 -0.5305 1.0470 S.3 1 UNK -0.1275 2 O 2.5412 1.9384 -2.1377 O.2 1 UNK -0.2734 3 O1 5.1164 -1.8059 -0.0667 O.co2 1 UNK -0.5478 4 O2 4.3753 -0.4801 1.6331 O.co2 1 UNK -0.5478 5 O3 -1.1798 2.4440 1.6021 O.2 1 UNK -0.2692 6 O4 -4.1594 -3.4891 0.0834 O.3 1 UNK -0.5068 7 N 2.7863 0.7498 -0.1147 N.am 1 UNK -0.2761 8 N1 -0.1496 1.9689 -0.4201 N.am 1 UNK -0.2968 9 N2 -3.5725 2.8271 0.2755 N.4 1 UNK 0.2307 10 C 1.8063 1.0059 0.9417 C.3 1 UNK 0.1003 11 C1 1.8293 -1.4420 -0.2179 C.3 1 UNK 0.0366 12 C2 3.1210 -0.6204 -0.4284 C.3 1 UNK 0.0807 13 C3 1.2349 2.1188 0.0479 C.3 1 UNK 0.1278 14 C4 2.2954 1.6814 -0.9812 C.2 1 UNK 0.2401 15 C5 2.0775 -2.8717 0.2742 C.3 1 UNK -0.0486 16 C6 1.0045 -1.4983 -1.5148 C.3 1 UNK -0.0486 17 C7 4.2478 -0.9379 0.5072 C.2 1 UNK 0.0635 18 C8 -1.2582 2.1473 0.4110 C.2 1 UNK 0.2665 19 C9 -2.5838 1.9144 -0.3056 C.3 1 UNK 0.0789 20 C10 -3.0064 0.4636 -0.2012 C.ar 1 UNK 0.0093 21 C11 -3.1874 -0.2708 -1.3592 C.ar 1 UNK -0.0493 22 C12 -3.2022 -0.0926 1.0502 C.ar 1 UNK -0.0493 23 C13 -3.5775 -1.6066 -1.2626 C.ar 1 UNK -0.0197 24 C14 -3.5921 -1.4285 1.1467 C.ar 1 UNK -0.0197 25 C15 -3.7798 -2.1854 -0.0097 C.ar 1 UNK 0.1169 26 H -4.2853 -3.9970 -0.6938 H 1 UNK 0.2921 27 H1 -0.3032 1.7317 -1.3632 H 1 UNK 0.1497 28 H2 -3.2444 3.7883 0.1815 H 1 UNK 0.2005 29 H3 -3.6999 2.6063 1.2631 H 1 UNK 0.2005 30 H4 -4.4613 2.7218 -0.2138 H 1 UNK 0.2005 31 H5 2.0070 1.2438 1.9654 H 1 UNK 0.0640 32 H6 3.4434 -0.8295 -1.4270 H 1 UNK 0.0576 33 H7 1.1291 3.1190 0.4129 H 1 UNK 0.0622 34 H8 2.6512 -2.8436 1.1770 H 1 UNK 0.0244 35 H9 2.6147 -3.4178 -0.4729 H 1 UNK 0.0244 36 H10 1.1400 -3.3520 0.4621 H 1 UNK 0.0244 37 H11 0.8255 -0.5039 -1.8671 H 1 UNK 0.0244 38 H12 0.0698 -1.9822 -1.3223 H 1 UNK 0.0244 39 H13 1.5444 -2.0480 -2.2573 H 1 UNK 0.0244 40 H14 -2.4896 2.1184 -1.3518 H 1 UNK 0.1002 41 H15 -3.0358 0.1639 -2.2828 H 1 UNK 0.0623 42 H16 -3.0616 0.4735 1.9015 H 1 UNK 0.0623 43 H17 -3.7164 -2.1667 -2.1182 H 1 UNK 0.0654 44 H18 -3.7417 -1.8567 2.0737 H 1 UNK 0.0654 @BOND 1 1 10 1 2 1 11 1 3 2 14 2 4 3 17 ar 5 4 17 ar 6 5 18 2 7 6 25 1 8 7 10 1 9 7 12 1 10 7 14 am 11 8 13 1 12 8 18 am 13 9 19 1 14 10 13 1 15 11 12 1 16 11 15 1 17 11 16 1 18 12 17 1 19 13 14 1 20 18 19 1 21 19 20 1 22 20 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 25 ar 28 6 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 19 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 @MOLECULE FDBD00912 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.5235 -0.6206 -1.1440 S.3 1 UNK -0.1275 2 O -3.1353 2.3591 2.0433 O.2 1 UNK -0.2734 3 O1 -6.7926 0.1641 1.1672 O.co2 1 UNK -0.5478 4 O2 -6.4209 1.6974 -0.4780 O.co2 1 UNK -0.5478 5 O3 0.6661 1.1109 -1.4367 O.2 1 UNK -0.2734 6 O4 3.8777 0.0221 2.1175 O.2 1 UNK -0.2521 7 O5 4.6190 1.1245 -1.9994 O.2 1 UNK -0.2522 8 N -3.7378 1.3741 -0.0151 N.am 1 UNK -0.2761 9 N1 -0.6079 1.1434 0.5019 N.am 1 UNK -0.2999 10 N2 2.8468 0.3202 0.0723 N.am 1 UNK -0.2836 11 N3 5.1547 0.6935 0.2910 N.am 1 UNK -0.2084 12 N4 6.7867 1.3663 -1.1582 N.am 1 UNK -0.2974 13 C -2.6802 1.1981 -1.0146 C.3 1 UNK 0.1003 14 C1 -4.3333 -0.8422 -0.7632 C.3 1 UNK 0.0366 15 C2 -4.6266 0.2661 0.2709 C.3 1 UNK 0.0807 16 C3 -1.7299 1.9062 -0.0393 C.3 1 UNK 0.1277 17 C4 -2.9475 2.0055 0.9013 C.2 1 UNK 0.2401 18 C5 -5.1124 -0.7083 -2.0787 C.3 1 UNK -0.0486 19 C6 -4.5490 -2.2338 -0.1655 C.3 1 UNK -0.0486 20 C7 -6.0221 0.8036 0.2536 C.2 1 UNK 0.0635 21 C8 0.5154 0.8040 -0.2556 C.2 1 UNK 0.2386 22 C9 1.5214 -0.0352 0.5217 C.3 1 UNK 0.1261 23 C10 1.2531 -1.5145 0.3722 C.ar 1 UNK -0.0184 24 C11 3.9461 0.3214 0.9230 C.2 1 UNK 0.3106 25 C12 0.4078 -2.1644 1.2716 C.ar 1 UNK -0.0563 26 C13 1.8503 -2.2305 -0.6654 C.ar 1 UNK -0.0563 27 C14 6.4084 0.6582 1.0286 C.3 1 UNK 0.0409 28 C15 7.4304 1.3143 0.1236 C.3 1 UNK 0.0294 29 C16 5.4165 1.0687 -1.0723 C.2 1 UNK 0.3098 30 C17 0.1598 -3.5301 1.1336 C.ar 1 UNK -0.0614 31 C18 1.6022 -3.5962 -0.8034 C.ar 1 UNK -0.0614 32 C19 0.7570 -4.2460 0.0961 C.ar 1 UNK -0.0617 33 H -0.6451 0.8556 1.4427 H 1 UNK 0.1496 34 H1 2.9766 0.5708 -0.8709 H 1 UNK 0.1513 35 H2 7.2507 1.5848 -1.9985 H 1 UNK 0.1503 36 H3 -2.6666 1.5341 -2.0304 H 1 UNK 0.0640 37 H4 -4.4845 -0.1789 1.2335 H 1 UNK 0.0576 38 H5 -1.1451 2.7451 -0.3543 H 1 UNK 0.0622 39 H6 -4.9553 0.2675 -2.4886 H 1 UNK 0.0244 40 H7 -6.1559 -0.8527 -1.8915 H 1 UNK 0.0244 41 H8 -4.7692 -1.4464 -2.7732 H 1 UNK 0.0244 42 H9 -4.0023 -2.3172 0.7505 H 1 UNK 0.0244 43 H10 -4.2044 -2.9756 -0.8553 H 1 UNK 0.0244 44 H11 -5.5912 -2.3819 0.0264 H 1 UNK 0.0244 45 H12 1.4306 0.1717 1.5676 H 1 UNK 0.0646 46 H13 -0.0341 -1.6347 2.0392 H 1 UNK 0.0621 47 H14 2.4757 -1.7498 -1.3309 H 1 UNK 0.0621 48 H15 6.6898 -0.3524 1.2392 H 1 UNK 0.0486 49 H16 6.3295 1.1628 1.9689 H 1 UNK 0.0486 50 H17 7.6665 2.2989 0.4695 H 1 UNK 0.0478 51 H18 8.3558 0.7778 0.0951 H 1 UNK 0.0478 52 H19 -0.4655 -4.0108 1.7991 H 1 UNK 0.0618 53 H20 2.0440 -4.1259 -1.5710 H 1 UNK 0.0618 54 H21 0.5735 -5.2564 -0.0060 H 1 UNK 0.0618 @BOND 1 1 13 1 2 1 14 1 3 2 17 2 4 3 20 ar 5 4 20 ar 6 5 21 2 7 6 24 2 8 7 29 2 9 8 13 1 10 8 15 1 11 8 17 am 12 9 16 1 13 9 21 am 14 10 22 1 15 10 24 am 16 11 24 am 17 11 27 1 18 11 29 am 19 12 28 1 20 12 29 am 21 13 16 1 22 14 15 1 23 14 18 1 24 14 19 1 25 15 20 1 26 16 17 1 27 21 22 1 28 22 23 1 29 23 25 ar 30 23 26 ar 31 25 30 ar 32 26 31 ar 33 27 28 1 34 30 32 ar 35 31 32 ar 36 9 33 1 37 10 34 1 38 12 35 1 39 13 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 22 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 30 52 1 56 31 53 1 57 32 54 1 @MOLECULE FDBD00913 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5726 -0.3106 1.1643 O.3 1 UNK -0.3730 2 O1 -0.1076 0.6048 1.3569 O.3 1 UNK -0.4495 3 O2 -1.6706 0.1163 2.9786 O.2 1 UNK -0.2471 4 N 4.7279 0.1795 -0.4583 N.4 1 UNK 0.2437 5 C -1.8230 -1.2976 -0.1049 C.3 1 UNK 0.0026 6 C1 -2.7980 -1.6560 -1.2344 C.3 1 UNK -0.0467 7 C2 -1.6784 -2.4634 0.8826 C.3 1 UNK -0.0467 8 C3 -2.2773 -0.0312 0.6184 C.3 1 UNK 0.1902 9 C4 -2.3941 -2.9492 -1.9387 C.3 1 UNK -0.0527 10 C5 -1.2761 -3.7552 0.1747 C.3 1 UNK -0.0527 11 C6 -2.2428 -4.1035 -0.9529 C.3 1 UNK -0.0530 12 C7 -2.4263 1.2244 -0.2360 C.ar 1 UNK -0.0051 13 C8 -1.3432 0.2276 1.8032 C.2 1 UNK 0.3449 14 C9 -3.4361 2.1134 0.0623 C.ar 1 UNK -0.0553 15 C10 -1.5463 1.4263 -1.2769 C.ar 1 UNK -0.0553 16 C11 -3.5724 3.2609 -0.7190 C.ar 1 UNK -0.0614 17 C12 -1.6824 2.5738 -2.0580 C.ar 1 UNK -0.0614 18 C13 -2.6954 3.4910 -1.7792 C.ar 1 UNK -0.0617 19 C14 0.8580 0.8850 2.3751 C.3 1 UNK 0.1531 20 C15 2.1991 0.5755 1.8811 C.1 1 UNK -0.0562 21 C16 4.6484 0.0135 0.9874 C.3 1 UNK 0.0310 22 C17 3.7824 -0.7120 -1.1330 C.3 1 UNK -0.0339 23 C18 6.0900 -0.0733 -0.9327 C.3 1 UNK -0.0339 24 C19 3.3014 0.3228 1.4763 C.1 1 UNK -0.0495 25 C20 3.8552 -0.5490 -2.6418 C.3 1 UNK -0.0244 26 C21 7.0803 0.8863 -0.2950 C.3 1 UNK -0.0244 27 H -4.1977 -0.4812 0.4425 H 1 UNK 0.2113 28 H1 4.4804 1.1435 -0.6814 H 1 UNK 0.2043 29 H2 -0.8639 -1.1099 -0.5406 H 1 UNK 0.0337 30 H3 -2.8082 -0.8601 -1.9495 H 1 UNK 0.0269 31 H4 -3.7680 -1.7981 -0.8057 H 1 UNK 0.0269 32 H5 -2.6143 -2.6164 1.3783 H 1 UNK 0.0269 33 H6 -0.9099 -2.2136 1.5840 H 1 UNK 0.0269 34 H7 -1.4606 -2.7951 -2.4385 H 1 UNK 0.0265 35 H8 -3.1643 -3.2043 -2.6362 H 1 UNK 0.0265 36 H9 -1.2711 -4.5540 0.8866 H 1 UNK 0.0265 37 H10 -0.3040 -3.6148 -0.2499 H 1 UNK 0.0265 38 H11 -1.8724 -4.9605 -1.4757 H 1 UNK 0.0265 39 H12 -3.2015 -4.3039 -0.5222 H 1 UNK 0.0265 40 H13 -4.0794 1.9336 0.8490 H 1 UNK 0.0621 41 H14 -0.8003 0.7412 -1.4749 H 1 UNK 0.0621 42 H15 -4.3220 3.9396 -0.5127 H 1 UNK 0.0618 43 H16 -1.0335 2.7442 -2.8422 H 1 UNK 0.0618 44 H17 -2.7962 4.3400 -2.3572 H 1 UNK 0.0618 45 H18 0.6496 0.2865 3.2373 H 1 UNK 0.0838 46 H19 0.8070 1.9214 2.6363 H 1 UNK 0.0838 47 H20 5.3505 0.6720 1.4547 H 1 UNK 0.0959 48 H21 4.8738 -1.0046 1.2275 H 1 UNK 0.0959 49 H22 2.7904 -0.4819 -0.8045 H 1 UNK 0.0812 50 H23 4.0357 -1.7224 -0.8886 H 1 UNK 0.0812 51 H24 6.1183 0.0508 -1.9951 H 1 UNK 0.0812 52 H25 6.3633 -1.0718 -0.6623 H 1 UNK 0.0812 53 H26 3.6043 0.4575 -2.9043 H 1 UNK 0.0281 54 H27 3.1650 -1.2215 -3.1069 H 1 UNK 0.0281 55 H28 4.8475 -0.7682 -2.9768 H 1 UNK 0.0281 56 H29 6.8214 1.8913 -0.5555 H 1 UNK 0.0281 57 H30 8.0663 0.6688 -0.6491 H 1 UNK 0.0281 58 H31 7.0506 0.7747 0.7687 H 1 UNK 0.0281 @BOND 1 1 8 1 2 2 13 1 3 2 19 1 4 3 13 2 5 4 21 1 6 4 22 1 7 4 23 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 9 1 12 7 10 1 13 8 12 1 14 8 13 1 15 9 11 1 16 10 11 1 17 12 14 ar 18 12 15 ar 19 14 16 ar 20 15 17 ar 21 16 18 ar 22 17 18 ar 23 19 20 1 24 20 24 3 25 21 24 1 26 22 25 1 27 23 26 1 28 1 27 1 29 4 28 1 30 5 29 1 31 6 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 9 34 1 36 9 35 1 37 10 36 1 38 10 37 1 39 11 38 1 40 11 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 25 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @MOLECULE FDBD00914 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.0107 0.9037 2.1142 S.3 1 UNK -0.0857 2 O 7.2964 -0.5289 1.1421 O.3 1 UNK -0.3898 3 O1 2.0162 4.4589 -0.6457 O.2 1 UNK -0.2924 4 N 1.0958 -1.7767 -0.0451 N.4 1 UNK 0.2427 5 N1 3.9837 -1.7523 0.0895 N.4 1 UNK 0.2443 6 N2 -1.9774 -0.1138 -0.6358 N.pl3 1 UNK -0.2981 7 C 1.9131 -2.4193 -1.0817 C.3 1 UNK 0.0094 8 C1 1.7990 -1.7896 1.2434 C.3 1 UNK 0.0094 9 C2 3.2806 -1.7374 -1.1990 C.3 1 UNK 0.0095 10 C3 3.1671 -1.1089 1.1260 C.3 1 UNK 0.0095 11 C4 -0.2069 -2.4297 0.0679 C.3 1 UNK -0.0300 12 C5 -1.0216 -2.3096 -1.2238 C.3 1 UNK 0.0036 13 C6 5.2873 -1.1011 -0.0229 C.3 1 UNK -0.0078 14 C7 -1.2808 -0.8745 -1.6812 C.3 1 UNK 0.0221 15 C8 6.0311 -1.1567 1.3019 C.3 1 UNK 0.0841 16 C9 -1.3262 1.0357 -0.1212 C.ar 1 UNK 0.0485 17 C10 -3.2755 -0.5490 -0.2672 C.ar 1 UNK 0.0479 18 C11 -1.7203 1.6054 1.1056 C.ar 1 UNK 0.0341 19 C12 -3.8629 -0.1364 0.9452 C.ar 1 UNK 0.0341 20 C13 -0.2847 1.6820 -0.8224 C.ar 1 UNK -0.0288 21 C14 -4.0514 -1.3802 -1.1047 C.ar 1 UNK -0.0393 22 C15 -1.0758 2.7500 1.6079 C.ar 1 UNK -0.0455 23 C16 0.3493 2.8220 -0.3209 C.ar 1 UNK 0.0189 24 C17 -5.1536 -0.5652 1.3025 C.ar 1 UNK -0.0462 25 C18 -0.0446 3.3547 0.8971 C.ar 1 UNK -0.0501 26 C19 -5.3358 -1.7993 -0.7471 C.ar 1 UNK -0.0599 27 C20 -5.8861 -1.3942 0.4593 C.ar 1 UNK -0.0606 28 C21 1.4280 3.4453 -1.0717 C.2 1 UNK 0.1602 29 C22 1.8665 2.8652 -2.4119 C.3 1 UNK -0.0014 30 H 7.7804 -0.5585 1.9822 H 1 UNK 0.2096 31 H1 0.9388 -0.8059 -0.3157 H 1 UNK 0.2038 32 H2 4.1394 -2.7235 0.3596 H 1 UNK 0.2038 33 H3 1.4054 -2.3506 -2.0211 H 1 UNK 0.0868 34 H4 2.0634 -3.4440 -0.8129 H 1 UNK 0.0868 35 H5 1.9377 -2.8032 1.5568 H 1 UNK 0.0868 36 H6 1.2109 -1.2544 1.9594 H 1 UNK 0.0868 37 H7 3.8699 -2.2562 -1.9260 H 1 UNK 0.0868 38 H8 3.1319 -0.7204 -1.4964 H 1 UNK 0.0868 39 H9 3.0257 -0.0792 0.8719 H 1 UNK 0.0868 40 H10 3.6742 -1.1954 2.0642 H 1 UNK 0.0868 41 H11 -0.7545 -1.9730 0.8657 H 1 UNK 0.0815 42 H12 -0.0406 -3.4693 0.2589 H 1 UNK 0.0815 43 H13 -1.9669 -2.7861 -1.0677 H 1 UNK 0.0332 44 H14 -0.4402 -2.7729 -1.9933 H 1 UNK 0.0332 45 H15 5.1461 -0.0784 -0.3039 H 1 UNK 0.0837 46 H16 5.8651 -1.6130 -0.7639 H 1 UNK 0.0837 47 H17 -0.3461 -0.4004 -1.8967 H 1 UNK 0.0470 48 H18 -1.8957 -0.8984 -2.5565 H 1 UNK 0.0470 49 H19 5.4673 -0.6439 2.0529 H 1 UNK 0.0610 50 H20 6.1652 -2.1750 1.6017 H 1 UNK 0.0610 51 H21 0.0174 1.3010 -1.7327 H 1 UNK 0.0643 52 H22 -3.6581 -1.6874 -2.0080 H 1 UNK 0.0636 53 H23 -1.3713 3.1457 2.5141 H 1 UNK 0.0629 54 H24 -5.5619 -0.2614 2.2003 H 1 UNK 0.0629 55 H25 0.4239 4.1937 1.2734 H 1 UNK 0.0625 56 H26 -5.8745 -2.4102 -1.3809 H 1 UNK 0.0618 57 H27 -6.8322 -1.7054 0.7297 H 1 UNK 0.0618 58 H28 2.6659 3.4539 -2.8109 H 1 UNK 0.0309 59 H29 1.0411 2.8765 -3.0926 H 1 UNK 0.0309 60 H30 2.2002 1.8582 -2.2726 H 1 UNK 0.0309 @BOND 1 1 18 1 2 1 19 1 3 2 15 1 4 3 28 2 5 4 7 1 6 4 8 1 7 4 11 1 8 5 9 1 9 5 10 1 10 5 13 1 11 6 14 1 12 6 16 1 13 6 17 1 14 7 9 1 15 8 10 1 16 11 12 1 17 12 14 1 18 13 15 1 19 16 18 ar 20 16 20 ar 21 17 19 ar 22 17 21 ar 23 18 22 ar 24 19 24 ar 25 20 23 ar 26 21 26 ar 27 22 25 ar 28 23 25 ar 29 23 28 1 30 24 27 ar 31 26 27 ar 32 28 29 1 33 2 30 1 34 4 31 1 35 5 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 29 58 1 62 29 59 1 63 29 60 1 @MOLECULE FDBD00915 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9777 0.7590 -1.9523 O.3 1 UNK -0.3819 2 O1 3.9085 1.4883 0.8978 O.3 1 UNK -0.5033 3 O2 4.4916 -1.1712 0.3411 O.3 1 UNK -0.5033 4 N -3.0898 0.5721 -0.0048 N.4 1 UNK 0.2308 5 C -0.7058 0.8367 -0.5536 C.3 1 UNK 0.1198 6 C1 -1.7554 0.0459 0.2368 C.3 1 UNK -0.0026 7 C2 -4.0891 -0.1848 0.7478 C.3 1 UNK -0.0283 8 C3 0.6886 0.3013 -0.3126 C.ar 1 UNK -0.0104 9 C4 -4.0595 -1.6543 0.3372 C.3 1 UNK -0.0219 10 C5 -5.4688 0.4220 0.5128 C.3 1 UNK -0.0219 11 C6 1.6617 1.1506 0.1853 C.ar 1 UNK -0.0107 12 C7 0.9613 -1.0258 -0.5958 C.ar 1 UNK -0.0523 13 C8 2.9474 0.6572 0.4070 C.ar 1 UNK 0.1586 14 C9 2.2469 -1.5192 -0.3742 C.ar 1 UNK -0.0162 15 C10 3.2399 -0.6777 0.1274 C.ar 1 UNK 0.1582 16 H -1.8693 1.0985 -2.1277 H 1 UNK 0.2105 17 H1 3.7036 2.3837 1.0829 H 1 UNK 0.2923 18 H2 5.1643 -0.6125 0.6778 H 1 UNK 0.2923 19 H3 -3.3003 0.5062 -1.0007 H 1 UNK 0.2017 20 H4 -3.1182 1.5451 0.2998 H 1 UNK 0.2017 21 H5 -0.7570 1.8515 -0.2181 H 1 UNK 0.0698 22 H6 -1.7229 -0.9799 -0.0660 H 1 UNK 0.0843 23 H7 -1.5363 0.1338 1.2804 H 1 UNK 0.0843 24 H8 -3.8645 -0.1319 1.7926 H 1 UNK 0.0845 25 H9 -4.2813 -1.7376 -0.7062 H 1 UNK 0.0284 26 H10 -4.7889 -2.1970 0.9014 H 1 UNK 0.0284 27 H11 -3.0875 -2.0586 0.5286 H 1 UNK 0.0284 28 H12 -5.7061 0.3754 -0.5295 H 1 UNK 0.0284 29 H13 -5.4687 1.4429 0.8333 H 1 UNK 0.0284 30 H14 -6.1993 -0.1266 1.0698 H 1 UNK 0.0284 31 H15 1.4386 2.1372 0.3901 H 1 UNK 0.0659 32 H16 0.2220 -1.6430 -0.9666 H 1 UNK 0.0622 33 H17 2.4635 -2.5067 -0.5813 H 1 UNK 0.0655 @BOND 1 1 5 1 2 2 13 1 3 3 15 1 4 4 6 1 5 4 7 1 6 5 6 1 7 5 8 1 8 7 9 1 9 7 10 1 10 8 11 ar 11 8 12 ar 12 11 13 ar 13 12 14 ar 14 13 15 ar 15 14 15 ar 16 1 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 9 25 1 26 9 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 14 33 1 @MOLECULE FDBD00916 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3636 3.0246 0.2970 O.3 1 UNK -0.3798 2 O1 3.7267 0.6738 0.6109 O.2 1 UNK -0.2761 3 N -2.0703 -2.3711 -0.3715 N.4 1 UNK 0.2296 4 N1 2.3445 -0.6100 -0.7547 N.am 1 UNK -0.3155 5 C -0.1101 -1.7944 0.4955 C.3 1 UNK 0.0086 6 C1 -0.8590 -0.6075 0.2605 C.3 1 UNK 0.0120 7 C2 1.2503 -1.8778 1.0635 C.3 1 UNK -0.0293 8 C3 -2.0848 -0.9972 -0.2836 C.3 1 UNK -0.0192 9 C4 -0.8813 -2.8618 0.0970 C.3 1 UNK -0.0300 10 C5 2.3739 -1.8247 0.0151 C.3 1 UNK 0.0120 11 C6 -0.6110 0.7654 0.4590 C.3 1 UNK -0.0182 12 C7 -3.0788 -0.0792 -0.6406 C.3 1 UNK -0.0071 13 C8 -1.5962 1.6950 0.1067 C.3 1 UNK 0.0590 14 C9 -2.8103 1.2770 -0.4346 C.3 1 UNK -0.0215 15 C10 3.0269 0.5423 -0.3899 C.2 1 UNK 0.2099 16 C11 2.8456 1.6577 -1.3843 C.3 1 UNK 0.0121 17 C12 -0.1024 3.3879 0.8542 C.3 1 UNK 0.0368 18 H -2.1884 -2.6477 -1.3461 H 1 UNK 0.2016 19 H1 -2.8318 -2.7489 0.1922 H 1 UNK 0.2016 20 H2 1.8129 -0.5952 -1.5832 H 1 UNK 0.1487 21 H3 0.8751 -1.8051 0.9129 H 1 UNK 0.0358 22 H4 -0.0731 0.0147 0.6349 H 1 UNK 0.0361 23 H5 1.3345 -2.8000 1.5995 H 1 UNK 0.0285 24 H6 1.3747 -1.0209 1.6921 H 1 UNK 0.0285 25 H7 -3.0297 -0.6634 -0.6587 H 1 UNK 0.0853 26 H8 -0.3804 -3.4025 -0.6787 H 1 UNK 0.0817 27 H9 -1.0504 -3.5263 0.9184 H 1 UNK 0.0817 28 H10 3.3165 -1.8913 0.5171 H 1 UNK 0.0462 29 H11 2.2318 -2.6433 -0.6591 H 1 UNK 0.0462 30 H12 0.2651 1.0095 -0.1047 H 1 UNK 0.0295 31 H13 -0.5403 0.8601 1.5225 H 1 UNK 0.0295 32 H14 -3.9556 -0.3213 -0.0771 H 1 UNK 0.0321 33 H15 -3.1735 -0.1797 -1.7017 H 1 UNK 0.0321 34 H16 -1.8868 0.6971 -0.1477 H 1 UNK 0.0596 35 H17 -3.5758 1.6429 0.2173 H 1 UNK 0.0292 36 H18 -2.7678 1.6621 -1.4320 H 1 UNK 0.0292 37 H19 3.3897 2.5190 -1.0572 H 1 UNK 0.0322 38 H20 1.8065 1.9006 -1.4623 H 1 UNK 0.0322 39 H21 3.2118 1.3463 -2.3402 H 1 UNK 0.0322 40 H22 -0.0484 4.4522 0.9508 H 1 UNK 0.0524 41 H23 0.6827 3.0478 0.2117 H 1 UNK 0.0524 42 H24 0.0050 2.9364 1.8183 H 1 UNK 0.0524 @BOND 1 1 13 1 2 1 17 1 3 2 15 2 4 3 8 1 5 3 9 1 6 4 10 1 7 4 15 am 8 5 6 1 9 5 7 1 10 5 9 1 11 6 8 1 12 6 11 1 13 7 10 1 14 8 12 1 15 11 13 1 16 12 14 1 17 13 14 1 18 15 16 1 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 11 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 16 37 1 39 16 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 17 42 1 @MOLECULE FDBD00917 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.5350 -1.6757 -0.7698 S.3 1 UNK -0.1308 2 S1 -4.6122 -0.3625 -1.7455 S.2 1 UNK -0.0758 3 S2 6.1284 -2.4803 1.2275 S.2 1 UNK -0.0604 4 O -0.7839 2.6105 0.4588 O.2 1 UNK -0.2731 5 O1 -3.1815 1.6758 0.5323 O.co2 1 UNK -0.5433 6 O2 -3.6894 -0.0467 1.9484 O.co2 1 UNK -0.5433 7 O3 3.4430 1.1997 -2.1128 O.2 1 UNK -0.2683 8 O4 4.2483 3.0957 0.2203 O.2 1 UNK -0.3964 9 N -1.0595 0.3947 -0.3029 N.am 1 UNK -0.2531 10 N1 1.9466 1.0091 -0.3143 N.am 1 UNK -0.2963 11 N2 4.8650 1.9001 0.6144 N.2 1 UNK -0.0779 12 N3 4.2411 -1.5958 -0.3017 N.ar 1 UNK -0.2233 13 N4 -5.9624 1.3213 -0.3229 N.ar 1 UNK -0.2520 14 N5 4.5236 -3.9431 -0.3090 N.pl3 1 UNK -0.3375 15 C -0.1573 -0.1027 -1.3260 C.3 1 UNK 0.1041 16 C1 0.6936 1.1562 -1.0527 C.3 1 UNK 0.1286 17 C2 -0.4990 1.6166 -0.1674 C.2 1 UNK 0.2438 18 C3 -2.0927 -0.3251 0.2097 C.2 1 UNK 0.0638 19 C4 -1.0989 -2.4882 -0.6838 C.3 1 UNK 0.0224 20 C5 -2.1752 -1.6648 0.0214 C.2 1 UNK -0.0143 21 C6 -3.0788 0.4209 1.0101 C.2 1 UNK 0.0862 22 C7 3.1866 1.0474 -0.9292 C.2 1 UNK 0.2684 23 C8 -3.2763 -2.4922 0.4777 C.2 1 UNK -0.0549 24 C9 4.3287 0.8682 0.0357 C.2 1 UNK 0.1897 25 C10 -4.5479 -2.0967 0.4074 C.2 1 UNK -0.0459 26 C11 -4.9898 -0.7982 -0.1303 C.ar 1 UNK 0.0346 27 C12 4.8240 -0.5062 0.3156 C.ar 1 UNK 0.1067 28 C13 -5.7073 0.2170 0.4668 C.ar 1 UNK 0.0525 29 C14 5.8616 -0.7869 1.1797 C.ar 1 UNK 0.0067 30 C15 -6.2198 0.2282 1.8536 C.3 1 UNK -0.0213 31 C16 4.8480 -2.6890 0.1042 C.ar 1 UNK 0.1562 32 C17 -5.4322 1.1263 -1.5099 C.ar 1 UNK 0.0655 33 C18 4.8909 4.1664 0.8948 C.3 1 UNK 0.1072 34 H 1.9072 0.8773 0.6605 H 1 UNK 0.1499 35 H1 5.0210 -4.7193 0.0365 H 1 UNK 0.1442 36 H2 3.7913 -4.0750 -0.9537 H 1 UNK 0.1442 37 H3 -0.4225 -0.3460 -2.3337 H 1 UNK 0.0644 38 H4 1.1101 1.7164 -1.8636 H 1 UNK 0.0622 39 H5 -0.9859 -3.4128 -0.1572 H 1 UNK 0.0426 40 H6 -1.4279 -2.6214 -1.6932 H 1 UNK 0.0426 41 H7 -3.0673 -3.4228 0.8719 H 1 UNK 0.0621 42 H8 -5.2724 -2.7450 0.7535 H 1 UNK 0.0629 43 H9 6.3958 -0.0852 1.7156 H 1 UNK 0.0716 44 H10 -6.7378 1.1467 2.0350 H 1 UNK 0.0293 45 H11 -5.4013 0.1393 2.5370 H 1 UNK 0.0293 46 H12 -6.8912 -0.5933 1.9924 H 1 UNK 0.0293 47 H13 -5.5053 1.8311 -2.2602 H 1 UNK 0.0907 48 H14 4.4362 5.0919 0.6093 H 1 UNK 0.0687 49 H15 5.9280 4.1824 0.6319 H 1 UNK 0.0687 50 H16 4.7930 4.0321 1.9518 H 1 UNK 0.0687 @BOND 1 1 15 1 2 1 19 1 3 2 26 ar 4 2 32 ar 5 3 29 ar 6 3 31 ar 7 4 17 2 8 5 21 ar 9 6 21 ar 10 7 22 2 11 8 11 1 12 8 33 1 13 9 15 1 14 9 17 am 15 9 18 1 16 10 16 1 17 10 22 am 18 11 24 2 19 12 27 ar 20 12 31 ar 21 13 28 ar 22 13 32 ar 23 14 31 1 24 15 16 1 25 16 17 1 26 18 20 2 27 18 21 1 28 19 20 1 29 20 23 1 30 22 24 1 31 23 25 2 32 24 27 1 33 25 26 1 34 26 28 ar 35 27 29 ar 36 28 30 1 37 10 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 19 39 1 43 19 40 1 44 23 41 1 45 25 42 1 46 29 43 1 47 30 44 1 48 30 45 1 49 30 46 1 50 32 47 1 51 33 48 1 52 33 49 1 53 33 50 1 @MOLECULE FDBD00918 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.0331 0.0044 -0.7568 S.O2 1 UNK 0.0756 2 O -1.6382 -1.6511 -1.8388 O.2 1 UNK -0.2512 3 O1 -4.0561 -0.1147 -2.2019 O.2 1 UNK -0.1499 4 O2 -5.2662 0.1754 -0.0133 O.2 1 UNK -0.1499 5 O3 1.5758 1.5851 2.1877 O.2 1 UNK -0.2685 6 N -1.5384 -2.9908 0.0423 N.am 1 UNK -0.2953 7 N1 -3.1521 -1.3025 -0.0948 N.am 1 UNK -0.1693 8 N2 1.6394 3.3603 0.6960 N.am 1 UNK -0.3097 9 N3 3.2639 1.8965 -0.8895 N.ar 1 UNK -0.2471 10 N4 4.0543 -0.7117 -0.2267 N.ar 1 UNK -0.2564 11 C -0.4238 -3.8089 -0.3813 C.3 1 UNK 0.0246 12 C1 -0.5431 -5.2326 0.1731 C.3 1 UNK -0.0345 13 C2 0.9110 -3.1687 0.0146 C.3 1 UNK -0.0345 14 C3 -0.2827 -5.2980 1.6780 C.3 1 UNK -0.0514 15 C4 1.1691 -3.2375 1.5198 C.3 1 UNK -0.0514 16 C5 1.0558 -4.6652 2.0459 C.3 1 UNK -0.0529 17 C6 -2.0573 -1.9701 -0.7302 C.2 1 UNK 0.3191 18 C7 -2.9880 1.3656 -0.3335 C.ar 1 UNK 0.1086 19 C8 -1.3398 3.5155 0.3326 C.ar 1 UNK -0.0458 20 C9 -3.1684 2.0337 0.8775 C.ar 1 UNK -0.0348 21 C10 -1.9835 1.7724 -1.2117 C.ar 1 UNK -0.0348 22 C11 -0.4576 4.6639 0.6890 C.3 1 UNK -0.0120 23 C12 -2.3443 3.1085 1.2107 C.ar 1 UNK -0.0567 24 C13 -1.1594 2.8473 -0.8785 C.ar 1 UNK -0.0567 25 C14 0.8052 4.2522 1.4557 C.3 1 UNK 0.0159 26 C15 1.9606 2.0805 1.1318 C.2 1 UNK 0.2639 27 C16 2.8547 1.2933 0.2441 C.ar 1 UNK 0.1433 28 C17 3.2431 0.0123 0.5697 C.ar 1 UNK 0.0583 29 C18 4.4632 -0.1086 -1.3605 C.ar 1 UNK 0.0563 30 C19 4.0751 1.1725 -1.6861 C.ar 1 UNK 0.0494 31 C20 5.3607 -0.8789 -2.2651 C.3 1 UNK -0.0209 32 H -1.9456 -3.1693 0.9207 H 1 UNK 0.1506 33 H1 -3.4199 -1.6222 0.7970 H 1 UNK 0.1781 34 H2 1.9973 3.6689 -0.1676 H 1 UNK 0.1491 35 H3 -0.4500 -3.8726 -1.4491 H 1 UNK 0.0499 36 H4 0.1691 -5.8560 -0.3259 H 1 UNK 0.0283 37 H5 -1.5454 -5.5656 0.0016 H 1 UNK 0.0283 38 H6 0.9014 -2.1417 -0.2854 H 1 UNK 0.0283 39 H7 1.6910 -3.7139 -0.4745 H 1 UNK 0.0283 40 H8 -0.2780 -6.3230 1.9851 H 1 UNK 0.0266 41 H9 -1.0577 -4.7529 2.1751 H 1 UNK 0.0266 42 H10 0.4513 -2.6242 2.0233 H 1 UNK 0.0266 43 H11 2.1647 -2.8916 1.7042 H 1 UNK 0.0266 44 H12 1.8446 -5.2533 1.6253 H 1 UNK 0.0265 45 H13 1.1277 -4.6339 3.1130 H 1 UNK 0.0265 46 H14 -3.9117 1.7327 1.5271 H 1 UNK 0.0637 47 H15 -1.8501 1.2782 -2.1078 H 1 UNK 0.0637 48 H16 -1.0164 5.3438 1.2976 H 1 UNK 0.0328 49 H17 -0.1363 5.1099 -0.2290 H 1 UNK 0.0328 50 H18 -2.4777 3.6026 2.1068 H 1 UNK 0.0621 51 H19 -0.4161 3.1483 -1.5281 H 1 UNK 0.0621 52 H20 1.3670 5.1320 1.6909 H 1 UNK 0.0465 53 H21 0.4967 3.7368 2.3412 H 1 UNK 0.0465 54 H22 2.9027 -0.4055 1.4498 H 1 UNK 0.0853 55 H23 4.4156 1.5903 -2.5662 H 1 UNK 0.0848 56 H24 5.5475 -1.8448 -1.8443 H 1 UNK 0.0293 57 H25 6.2864 -0.3548 -2.3800 H 1 UNK 0.0293 58 H26 4.8931 -0.9906 -3.2210 H 1 UNK 0.0293 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 18 1 5 2 17 2 6 5 26 2 7 6 11 1 8 6 17 am 9 7 17 am 10 8 25 1 11 8 26 am 12 9 27 ar 13 9 30 ar 14 10 28 ar 15 10 29 ar 16 11 12 1 17 11 13 1 18 12 14 1 19 13 15 1 20 14 16 1 21 15 16 1 22 18 20 ar 23 18 21 ar 24 19 22 1 25 19 23 ar 26 19 24 ar 27 20 23 ar 28 21 24 ar 29 22 25 1 30 26 27 1 31 27 28 ar 32 29 30 ar 33 29 31 1 34 6 32 1 35 7 33 1 36 8 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 16 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 23 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 28 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 31 58 1 @MOLECULE FDBD00919 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.3382 0.2449 -2.1583 Cl 1 UNK -0.0829 2 O 1.3758 4.3718 -0.0107 O.2 1 UNK -0.2734 3 O1 -4.5990 -1.7344 -0.3276 O.2 1 UNK -0.3961 4 O2 -2.9543 -2.7447 0.7179 O.2 1 UNK -0.1300 5 N -0.3114 2.9033 -0.5001 N.am 1 UNK -0.2834 6 N1 1.6649 1.3410 1.1652 N.2 1 UNK -0.2733 7 N2 -3.4285 -1.7462 0.1242 N.4 1 UNK 0.0060 8 C -0.4830 0.5350 0.2508 C.ar 1 UNK 0.0239 9 C1 -1.0141 1.6901 -0.3464 C.ar 1 UNK 0.0428 10 C2 0.9649 0.4155 0.6029 C.2 1 UNK 0.0765 11 C3 1.6835 -0.8444 0.2561 C.ar 1 UNK 0.0189 12 C4 -1.3013 -0.5935 0.4247 C.ar 1 UNK -0.0207 13 C5 -2.3214 1.6571 -0.8547 C.ar 1 UNK -0.0377 14 C6 1.0211 2.5839 1.5306 C.3 1 UNK 0.1167 15 C7 -2.6153 -0.5940 -0.0418 C.ar 1 UNK 0.1223 16 C8 0.7403 3.3539 0.2677 C.2 1 UNK 0.2386 17 C9 -3.1195 0.5243 -0.6969 C.ar 1 UNK -0.0298 18 C10 2.3288 -1.0041 -0.9654 C.ar 1 UNK 0.0501 19 C11 1.6907 -1.8670 1.1992 C.ar 1 UNK -0.0512 20 C12 2.9889 -2.2000 -1.2476 C.ar 1 UNK -0.0427 21 C13 2.3509 -3.0630 0.9169 C.ar 1 UNK -0.0611 22 C14 2.9999 -3.2295 -0.3065 C.ar 1 UNK -0.0603 23 H -5.1480 -2.4869 -0.2260 H 1 UNK 0.3292 24 H1 -0.6034 3.4908 -1.2342 H 1 UNK 0.1549 25 H2 -0.9270 -1.4287 0.9015 H 1 UNK 0.0647 26 H3 -2.6967 2.4804 -1.3510 H 1 UNK 0.0637 27 H4 1.6662 3.1532 2.1667 H 1 UNK 0.0605 28 H5 0.1098 2.3889 2.0563 H 1 UNK 0.0605 29 H6 -4.0832 0.5160 -1.0659 H 1 UNK 0.0641 30 H7 1.2098 -1.7414 2.1036 H 1 UNK 0.0625 31 H8 3.4692 -2.3231 -2.1527 H 1 UNK 0.0632 32 H9 2.3591 -3.8246 1.6132 H 1 UNK 0.0618 33 H10 3.4882 -4.1144 -0.5154 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 16 2 3 3 7 1 4 4 7 2 5 5 9 1 6 5 16 am 7 6 10 2 8 6 14 1 9 7 15 1 10 8 9 ar 11 8 10 1 12 8 12 ar 13 9 13 ar 14 10 11 1 15 11 18 ar 16 11 19 ar 17 12 15 ar 18 13 17 ar 19 14 16 1 20 15 17 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 22 ar 25 3 23 1 26 5 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 17 29 1 32 19 30 1 33 20 31 1 34 21 32 1 35 22 33 1 @MOLECULE FDBD00920 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.2418 -1.5610 1.0139 S.3 1 UNK -0.0857 2 N -0.0123 0.1035 -0.3327 N.pl3 1 UNK -0.2929 3 N1 -3.2605 1.8089 0.3947 N.4 1 UNK 0.2340 4 C -2.1270 0.9162 0.6435 C.3 1 UNK -0.0078 5 C1 -1.1766 0.9701 -0.5570 C.3 1 UNK 0.0599 6 C2 1.2622 0.7227 -0.2810 C.ar 1 UNK 0.0480 7 C3 -0.2439 -1.2931 -0.2513 C.ar 1 UNK 0.0480 8 C4 -1.4427 1.3420 1.9425 C.3 1 UNK -0.0201 9 C5 2.3694 0.0593 0.2840 C.ar 1 UNK 0.0341 10 C6 0.7142 -2.1562 0.3163 C.ar 1 UNK 0.0341 11 C7 -3.9428 1.4330 -0.8423 C.3 1 UNK -0.0430 12 C8 -2.8103 3.1981 0.3299 C.3 1 UNK -0.0430 13 C9 1.4918 2.0076 -0.8200 C.ar 1 UNK -0.0393 14 C10 -1.4186 -1.8872 -0.7624 C.ar 1 UNK -0.0393 15 C11 3.6330 0.6752 0.3262 C.ar 1 UNK -0.0462 16 C12 0.4828 -3.5414 0.3874 C.ar 1 UNK -0.0462 17 C13 2.7507 2.6130 -0.7799 C.ar 1 UNK -0.0599 18 C14 -1.6415 -3.2652 -0.6935 C.ar 1 UNK -0.0599 19 C15 3.8217 1.9474 -0.2032 C.ar 1 UNK -0.0606 20 C16 -0.6912 -4.0929 -0.1150 C.ar 1 UNK -0.0606 21 H -3.9204 1.7194 1.1673 H 1 UNK 0.2031 22 H1 -2.4495 -0.0977 0.7574 H 1 UNK 0.0864 23 H2 -1.6966 0.6412 -1.4324 H 1 UNK 0.0524 24 H3 -0.8381 1.9771 -0.6846 H 1 UNK 0.0524 25 H4 -1.1098 2.3551 1.8548 H 1 UNK 0.0285 26 H5 -0.6030 0.7055 2.1285 H 1 UNK 0.0285 27 H6 -2.1364 1.2635 2.7534 H 1 UNK 0.0285 28 H7 -3.2642 1.5212 -1.6649 H 1 UNK 0.0777 29 H8 -4.7796 2.0811 -0.9992 H 1 UNK 0.0777 30 H9 -4.2840 0.4216 -0.7682 H 1 UNK 0.0777 31 H10 -2.1161 3.3108 -0.4765 H 1 UNK 0.0777 32 H11 -2.3333 3.4618 1.2507 H 1 UNK 0.0777 33 H12 -3.6520 3.8386 0.1681 H 1 UNK 0.0777 34 H13 0.7063 2.5148 -1.2567 H 1 UNK 0.0636 35 H14 -2.1340 -1.2858 -1.2000 H 1 UNK 0.0636 36 H15 4.4291 0.1776 0.7548 H 1 UNK 0.0629 37 H16 1.1920 -4.1557 0.8172 H 1 UNK 0.0629 38 H17 2.8832 3.5553 -1.1794 H 1 UNK 0.0618 39 H18 -2.5132 -3.6666 -1.0731 H 1 UNK 0.0618 40 H19 4.7520 2.3927 -0.1671 H 1 UNK 0.0618 41 H20 -0.8537 -5.1104 -0.0576 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 10 1 3 2 5 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 11 1 8 3 12 1 9 4 5 1 10 4 8 1 11 6 9 ar 12 6 13 ar 13 7 10 ar 14 7 14 ar 15 9 15 ar 16 10 16 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 19 ar 22 18 20 ar 23 3 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 8 25 1 28 8 26 1 29 8 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 @MOLECULE FDBD00921 75 77 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.5914 2.3835 1.7134 O.3 1 UNK -0.3915 2 C -0.6973 -1.3334 0.1435 C.3 1 UNK -0.0222 3 C1 -2.0622 -0.8813 -0.4306 C.3 1 UNK -0.0291 4 C2 0.2298 -0.8688 -1.0068 C.3 1 UNK -0.0139 5 C3 -1.7660 0.5038 -1.0504 C.3 1 UNK -0.0486 6 C4 -0.2453 0.5583 -1.2869 C.3 1 UNK -0.0457 7 C5 -0.5495 -2.8601 0.3032 C.3 1 UNK -0.0465 8 C6 -3.2325 -0.8576 0.5420 C.3 1 UNK -0.0224 9 C7 1.6692 -1.1982 -0.7170 C.2 1 UNK -0.0659 10 C8 -0.3925 -0.6371 1.4947 C.3 1 UNK -0.0587 11 C9 0.9142 -3.2675 0.5510 C.3 1 UNK -0.0488 12 C10 1.8926 -2.6775 -0.4777 C.3 1 UNK -0.0312 13 C11 -3.4837 -2.2500 1.1260 C.3 1 UNK -0.0587 14 C12 2.6703 -0.3084 -0.6744 C.2 1 UNK -0.0623 15 C13 -4.4781 -0.3552 -0.1471 C.2 1 UNK -0.0846 16 C14 4.0388 -0.6699 -0.4000 C.2 1 UNK -0.0622 17 C15 -5.1453 0.7475 0.2274 C.2 1 UNK -0.0846 18 C16 5.0410 0.2217 -0.3574 C.2 1 UNK -0.0643 19 C17 -6.3860 1.2586 -0.4720 C.3 1 UNK -0.0234 20 C18 6.4614 -0.1872 -0.0238 C.3 1 UNK -0.0223 21 C19 4.8052 1.6947 -0.5978 C.3 1 UNK -0.0051 22 C20 7.0120 0.6912 1.1122 C.3 1 UNK -0.0444 23 C21 -7.6043 1.2984 0.4940 C.3 1 UNK -0.0407 24 C22 5.3798 2.5502 0.5354 C.3 1 UNK 0.0589 25 C23 6.8320 2.1911 0.8560 C.3 1 UNK -0.0260 26 C24 -6.0639 2.6344 -1.0672 C.3 1 UNK -0.0587 27 C25 7.3571 -0.1444 -1.2654 C.3 1 UNK -0.0587 28 C26 -7.9277 -0.0829 1.0758 C.3 1 UNK -0.0621 29 C27 -8.8604 1.8458 -0.1997 C.3 1 UNK -0.0621 30 H 3.6682 2.6092 1.5192 H 1 UNK 0.2098 31 H1 -2.4158 -1.6014 -1.1386 H 1 UNK 0.0312 32 H2 0.1708 -1.3838 -1.9429 H 1 UNK 0.0351 33 H3 -2.0641 1.2813 -0.3784 H 1 UNK 0.0268 34 H4 -2.3058 0.6435 -1.9637 H 1 UNK 0.0268 35 H5 -0.0281 0.8393 -2.2962 H 1 UNK 0.0271 36 H6 0.2404 1.2812 -0.6653 H 1 UNK 0.0271 37 H7 -0.8959 -3.3373 -0.5897 H 1 UNK 0.0271 38 H8 -1.1284 -3.1645 1.1500 H 1 UNK 0.0271 39 H9 -2.9853 -0.1928 1.3432 H 1 UNK 0.0343 40 H10 -0.4957 0.4219 1.3815 H 1 UNK 0.0235 41 H11 0.6076 -0.8677 1.7972 H 1 UNK 0.0235 42 H12 -1.0791 -0.9849 2.2380 H 1 UNK 0.0235 43 H13 0.9812 -4.3346 0.5101 H 1 UNK 0.0268 44 H14 1.1922 -2.8823 1.5097 H 1 UNK 0.0268 45 H15 2.8912 -2.8193 -0.1206 H 1 UNK 0.0310 46 H16 1.7284 -3.1831 -1.4063 H 1 UNK 0.0310 47 H17 -3.7325 -2.9282 0.3367 H 1 UNK 0.0235 48 H18 -4.2930 -2.2032 1.8244 H 1 UNK 0.0235 49 H19 -2.6012 -2.5920 1.6251 H 1 UNK 0.0235 50 H20 2.4508 0.6852 -0.8466 H 1 UNK 0.0617 51 H21 -4.8374 -0.8906 -0.9528 H 1 UNK 0.0572 52 H22 4.2586 -1.6634 -0.2278 H 1 UNK 0.0617 53 H23 -4.7917 1.2774 1.0393 H 1 UNK 0.0572 54 H24 -6.6664 0.5936 -1.2620 H 1 UNK 0.0343 55 H25 6.4550 -1.2014 0.3172 H 1 UNK 0.0343 56 H26 3.7521 1.8711 -0.6663 H 1 UNK 0.0335 57 H27 5.2985 1.9685 -1.5069 H 1 UNK 0.0335 58 H28 8.0566 0.4881 1.2235 H 1 UNK 0.0272 59 H29 6.4597 0.4509 1.9966 H 1 UNK 0.0272 60 H30 -7.3220 1.9538 1.2913 H 1 UNK 0.0301 61 H31 5.3556 3.5678 0.2054 H 1 UNK 0.0596 62 H32 7.4485 2.4763 0.0292 H 1 UNK 0.0290 63 H33 7.1114 2.7133 1.7471 H 1 UNK 0.0290 64 H34 -5.7825 3.3054 -0.2827 H 1 UNK 0.0235 65 H35 -6.9274 3.0163 -1.5705 H 1 UNK 0.0235 66 H36 -5.2570 2.5416 -1.7638 H 1 UNK 0.0235 67 H37 7.3943 0.8557 -1.6441 H 1 UNK 0.0235 68 H38 6.9584 -0.7951 -2.0154 H 1 UNK 0.0235 69 H39 8.3443 -0.4638 -1.0042 H 1 UNK 0.0235 70 H40 -8.2112 -0.7455 0.2850 H 1 UNK 0.0233 71 H41 -8.7335 0.0041 1.7744 H 1 UNK 0.0233 72 H42 -7.0640 -0.4712 1.5740 H 1 UNK 0.0233 73 H43 -9.1421 1.1899 -0.9968 H 1 UNK 0.0233 74 H44 -8.6545 2.8188 -0.5943 H 1 UNK 0.0233 75 H45 -9.6597 1.9100 0.5087 H 1 UNK 0.0233 @BOND 1 1 24 1 2 2 3 1 3 2 4 1 4 2 7 1 5 2 10 1 6 3 5 1 7 3 8 1 8 4 6 1 9 4 9 1 10 5 6 1 11 7 11 1 12 8 13 1 13 8 15 1 14 9 12 1 15 9 14 2 16 11 12 1 17 14 16 1 18 15 17 2 19 16 18 2 20 17 19 1 21 18 20 1 22 18 21 1 23 19 23 1 24 19 26 1 25 20 22 1 26 20 27 1 27 21 24 1 28 22 25 1 29 23 28 1 30 23 29 1 31 24 25 1 32 1 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 10 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 13 48 1 51 13 49 1 52 14 50 1 53 15 51 1 54 16 52 1 55 17 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 22 58 1 61 22 59 1 62 23 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 26 64 1 67 26 65 1 68 26 66 1 69 27 67 1 70 27 68 1 71 27 69 1 72 28 70 1 73 28 71 1 74 28 72 1 75 29 73 1 76 29 74 1 77 29 75 1 @MOLECULE FDBD00922 46 50 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9770 -0.1951 -1.4325 S.3 1 UNK -0.0857 2 N -3.1863 0.7000 -1.4349 N.4 1 UNK 0.2355 3 N1 0.6434 0.0070 0.6115 N.pl3 1 UNK -0.2978 4 C -3.1751 -0.3908 0.9259 C.3 1 UNK -0.0223 5 C1 -1.7640 -0.4238 0.2951 C.3 1 UNK 0.0184 6 C2 -1.8033 0.3361 -1.0503 C.3 1 UNK -0.0273 7 C3 -3.6838 1.0591 0.9868 C.3 1 UNK -0.0090 8 C4 -4.1108 -1.1505 -0.0321 C.3 1 UNK -0.0090 9 C5 -3.7146 1.6503 -0.4317 C.3 1 UNK -0.0316 10 C6 -4.0274 -0.5164 -1.4306 C.3 1 UNK -0.0316 11 C7 -0.6909 0.1225 1.2141 C.3 1 UNK 0.0252 12 C8 1.3588 1.2080 0.3743 C.ar 1 UNK 0.0479 13 C9 1.1416 -1.2991 0.3742 C.ar 1 UNK 0.0479 14 C10 2.4527 1.2383 -0.5133 C.ar 1 UNK 0.0341 15 C11 2.2138 -1.5170 -0.5137 C.ar 1 UNK 0.0341 16 C12 1.0372 2.4133 1.0360 C.ar 1 UNK -0.0393 17 C13 0.6178 -2.4310 1.0363 C.ar 1 UNK -0.0393 18 C14 3.1637 2.4304 -0.7391 C.ar 1 UNK -0.0462 19 C15 2.7088 -2.8136 -0.7399 C.ar 1 UNK -0.0462 20 C16 1.7502 3.5942 0.8116 C.ar 1 UNK -0.0599 21 C17 1.1171 -3.7169 0.8116 C.ar 1 UNK -0.0599 22 C18 2.8126 3.6035 -0.0793 C.ar 1 UNK -0.0606 23 C19 2.1614 -3.9088 -0.0800 C.ar 1 UNK -0.0606 24 H -3.1943 1.1207 -2.3641 H 1 UNK 0.2033 25 H1 -3.1495 -0.8151 1.9078 H 1 UNK 0.0309 26 H2 -1.4953 -1.4457 0.1263 H 1 UNK 0.0371 27 H3 -1.2220 1.2299 -0.9606 H 1 UNK 0.0818 28 H4 -1.4052 -0.3065 -1.8075 H 1 UNK 0.0818 29 H5 -3.0298 1.6412 1.6019 H 1 UNK 0.0320 30 H6 -4.6701 1.0743 1.4014 H 1 UNK 0.0320 31 H7 -5.1166 -1.0910 0.3282 H 1 UNK 0.0320 32 H8 -3.8139 -2.1771 -0.0850 H 1 UNK 0.0320 33 H9 -4.7257 1.8933 -0.6837 H 1 UNK 0.0814 34 H10 -3.0953 2.5228 -0.4418 H 1 UNK 0.0814 35 H11 -3.6081 -1.2294 -2.1093 H 1 UNK 0.0814 36 H12 -5.0166 -0.2368 -1.7276 H 1 UNK 0.0814 37 H13 -0.8949 1.1540 1.4122 H 1 UNK 0.0472 38 H14 -0.7012 -0.4484 2.1190 H 1 UNK 0.0472 39 H15 0.2519 2.4224 1.7055 H 1 UNK 0.0636 40 H16 -0.1570 -2.3049 1.7062 H 1 UNK 0.0636 41 H17 3.9548 2.4349 -1.4018 H 1 UNK 0.0629 42 H18 3.4870 -2.9541 -1.4030 H 1 UNK 0.0629 43 H19 1.4860 4.4590 1.3089 H 1 UNK 0.0618 44 H20 0.7086 -4.5234 1.3092 H 1 UNK 0.0618 45 H21 3.3389 4.4743 -0.2516 H 1 UNK 0.0618 46 H22 2.5298 -4.8572 -0.2527 H 1 UNK 0.0618 @BOND 1 1 14 1 2 1 15 1 3 2 6 1 4 2 9 1 5 2 10 1 6 3 11 1 7 3 12 1 8 3 13 1 9 4 5 1 10 4 7 1 11 4 8 1 12 5 6 1 13 5 11 1 14 7 9 1 15 8 10 1 16 12 14 ar 17 12 16 ar 18 13 15 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 20 ar 23 17 21 ar 24 18 22 ar 25 19 23 ar 26 20 22 ar 27 21 23 ar 28 2 24 1 29 4 25 1 30 5 26 1 31 6 27 1 32 6 28 1 33 7 29 1 34 7 30 1 35 8 31 1 36 8 32 1 37 9 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 16 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 @MOLECULE FDBD00923 103 105 0 0 0 SMALL USER_CHARGES @ATOM 1 O 6.2200 -2.0099 -2.1621 O.3 1 UNK -0.3886 2 O1 2.3080 -2.9324 -0.4150 O.2 1 UNK -0.2737 3 O2 9.9151 -2.1146 1.0588 O.2 1 UNK -0.2724 4 O3 -0.7822 -4.2924 1.6529 O.3 1 UNK -0.4537 5 O4 6.8908 -6.1629 -0.3437 O.3 1 UNK -0.4537 6 O5 -0.4688 -2.7549 0.0302 O.2 1 UNK -0.2265 7 O6 7.6717 -4.6847 -1.8650 O.2 1 UNK -0.2265 8 N 3.3643 -0.9627 -0.0635 N.am 1 UNK -0.3081 9 N1 7.6922 -0.9298 -0.1495 N.3 1 UNK -0.2202 10 N2 0.8548 -2.8253 1.8908 N.am 1 UNK -0.2693 11 N3 8.2902 -2.2733 -0.4919 N.am 1 UNK -0.2463 12 N4 8.7723 -5.0796 0.0882 N.am 1 UNK -0.2693 13 N5 8.6436 6.0541 1.2597 N.ar 1 UNK -0.2550 14 C 0.9286 -0.3272 1.5098 C.3 1 UNK -0.0107 15 C1 4.1514 -1.1024 -1.2742 C.3 1 UNK 0.0543 16 C2 1.6719 -1.6847 1.5014 C.3 1 UNK 0.1073 17 C3 5.4696 -1.8355 -0.9561 C.3 1 UNK 0.0880 18 C4 11.1391 -4.5755 0.4405 C.3 1 UNK -0.0107 19 C5 6.2539 -1.0697 0.1360 C.3 1 UNK 0.0448 20 C6 9.8193 -4.1224 -0.2221 C.3 1 UNK 0.1085 21 C7 4.4449 0.2815 -1.8886 C.3 1 UNK -0.0067 22 C8 2.4758 -1.9235 0.2516 C.2 1 UNK 0.2343 23 C9 1.9456 0.8055 1.7448 C.3 1 UNK -0.0579 24 C10 -0.1045 -0.2998 2.6523 C.3 1 UNK -0.0579 25 C11 0.2107 -0.0699 0.1712 C.3 1 UNK -0.0579 26 C12 9.3555 -2.7468 0.1779 C.2 1 UNK 0.2476 27 C13 10.9786 -4.6441 1.9721 C.3 1 UNK -0.0579 28 C14 11.5020 -5.9764 -0.0880 C.3 1 UNK -0.0579 29 C15 12.2762 -3.6006 0.0795 C.3 1 UNK -0.0579 30 C16 7.9326 0.0274 -1.2394 C.3 1 UNK 0.0418 31 C17 3.2488 1.2143 -1.7222 C.ar 1 UNK -0.0455 32 C18 7.8147 1.4465 -0.6973 C.ar 1 UNK -0.0317 33 C19 -0.1554 -3.2468 1.1039 C.2 1 UNK 0.4006 34 C20 2.0817 1.0047 -2.4612 C.ar 1 UNK -0.0585 35 C21 3.3255 2.2830 -0.8248 C.ar 1 UNK -0.0585 36 C22 7.7708 -5.2624 -0.7926 C.2 1 UNK 0.4006 37 C23 6.6027 2.1360 -0.7865 C.ar 1 UNK -0.0567 38 C24 8.9243 2.0582 -0.1102 C.ar 1 UNK -0.0567 39 C25 0.9902 1.8620 -2.2996 C.ar 1 UNK -0.0615 40 C26 2.2361 3.1433 -0.6669 C.ar 1 UNK -0.0615 41 C27 1.0655 2.9270 -1.3986 C.ar 1 UNK -0.0617 42 C28 6.5093 3.4502 -0.3229 C.ar 1 UNK -0.0523 43 C29 8.8284 3.3710 0.3571 C.ar 1 UNK -0.0523 44 C30 7.6287 4.0770 0.2337 C.ar 1 UNK 0.0004 45 C31 -1.8594 -4.7677 0.8337 C.3 1 UNK 0.0833 46 C32 7.5596 5.4848 0.6901 C.ar 1 UNK 0.0710 47 C33 5.8049 -6.3576 -1.2588 C.3 1 UNK 0.0833 48 C34 6.3833 6.2218 0.5286 C.ar 1 UNK -0.0357 49 C35 6.3480 7.5557 0.9406 C.ar 1 UNK -0.0583 50 C36 8.6355 7.3423 1.6620 C.ar 1 UNK 0.0283 51 C37 7.4898 8.1265 1.5071 C.ar 1 UNK -0.0436 52 H 5.6836 -2.4936 -2.8096 H 1 UNK 0.2099 53 H1 3.4783 -0.1771 0.5188 H 1 UNK 0.1491 54 H2 1.0418 -3.2930 2.7367 H 1 UNK 0.1528 55 H3 7.8944 -2.8103 -1.2160 H 1 UNK 0.1693 56 H4 8.7946 -5.5878 0.9311 H 1 UNK 0.1528 57 H5 3.5946 -1.6759 -1.9855 H 1 UNK 0.0527 58 H6 2.3894 -1.5929 2.2899 H 1 UNK 0.0601 59 H7 5.2675 -2.8096 -0.5621 H 1 UNK 0.0625 60 H8 5.8322 -0.0908 0.2297 H 1 UNK 0.0469 61 H9 6.1702 -1.6410 1.0368 H 1 UNK 0.0469 62 H10 10.0211 -4.0774 -1.2719 H 1 UNK 0.0601 63 H11 4.6560 0.1646 -2.9310 H 1 UNK 0.0332 64 H12 5.2856 0.7092 -1.3834 H 1 UNK 0.0332 65 H13 1.4362 1.7465 1.7514 H 1 UNK 0.0236 66 H14 2.6736 0.7995 0.9607 H 1 UNK 0.0236 67 H15 2.4334 0.6573 2.6855 H 1 UNK 0.0236 68 H16 -0.6132 0.6415 2.6506 H 1 UNK 0.0236 69 H17 0.3957 -0.4332 3.5887 H 1 UNK 0.0236 70 H18 -0.8135 -1.0887 2.5111 H 1 UNK 0.0236 71 H19 -0.2914 0.8741 0.2114 H 1 UNK 0.0236 72 H20 -0.5037 -0.8466 -0.0054 H 1 UNK 0.0236 73 H21 0.9286 -0.0585 -0.6221 H 1 UNK 0.0236 74 H22 11.9010 -4.9591 2.4136 H 1 UNK 0.0236 75 H23 10.2077 -5.3439 2.2189 H 1 UNK 0.0236 76 H24 10.7157 -3.6770 2.3469 H 1 UNK 0.0236 77 H25 12.4155 -6.3024 0.3637 H 1 UNK 0.0236 78 H26 11.6238 -5.9363 -1.1503 H 1 UNK 0.0236 79 H27 10.7187 -6.6634 0.1555 H 1 UNK 0.0236 80 H28 13.1843 -3.9243 0.5436 H 1 UNK 0.0236 81 H29 12.0284 -2.6193 0.4267 H 1 UNK 0.0236 82 H30 12.4056 -3.5811 -0.9825 H 1 UNK 0.0236 83 H31 7.2079 -0.1215 -2.0124 H 1 UNK 0.0492 84 H32 8.9134 -0.1235 -1.6396 H 1 UNK 0.0492 85 H33 2.0258 0.2173 -3.1259 H 1 UNK 0.0620 86 H34 4.1874 2.4367 -0.2784 H 1 UNK 0.0620 87 H35 5.7756 1.6737 -1.1954 H 1 UNK 0.0621 88 H36 9.8132 1.5414 -0.0218 H 1 UNK 0.0621 89 H37 0.1283 1.7084 -2.8459 H 1 UNK 0.0618 90 H38 2.2959 3.9375 -0.0107 H 1 UNK 0.0618 91 H39 0.2558 3.5545 -1.2733 H 1 UNK 0.0618 92 H40 5.6140 3.9589 -0.3911 H 1 UNK 0.0624 93 H41 9.6470 3.8215 0.7953 H 1 UNK 0.0624 94 H42 -2.3297 -5.6016 1.3115 H 1 UNK 0.0661 95 H43 -1.4764 -5.0714 -0.1182 H 1 UNK 0.0661 96 H44 -2.5756 -3.9847 0.6967 H 1 UNK 0.0661 97 H45 5.1280 -7.0838 -0.8597 H 1 UNK 0.0661 98 H46 6.1865 -6.7033 -2.1968 H 1 UNK 0.0661 99 H47 5.2896 -5.4310 -1.4031 H 1 UNK 0.0661 100 H48 5.5483 5.7843 0.1087 H 1 UNK 0.0639 101 H49 5.4873 8.1137 0.8276 H 1 UNK 0.0619 102 H50 9.4822 7.7512 2.0873 H 1 UNK 0.0830 103 H51 7.4872 9.1139 1.8071 H 1 UNK 0.0633 @BOND 1 22 2 2 2 26 3 2 3 33 4 1 4 4 45 1 5 36 5 1 6 5 47 1 7 33 6 2 8 36 7 2 9 8 22 am 10 9 11 1 11 9 19 1 12 30 9 1 13 10 33 am 14 11 26 am 15 12 36 am 16 46 13 ar 17 13 50 ar 18 14 23 1 19 14 24 1 20 14 25 1 21 15 8 1 22 17 15 1 23 15 21 1 24 16 10 1 25 16 14 1 26 22 16 1 27 17 1 1 28 19 17 1 29 18 27 1 30 18 28 1 31 18 29 1 32 20 12 1 33 20 18 1 34 26 20 1 35 21 31 1 36 32 30 1 37 31 34 ar 38 31 35 ar 39 37 32 ar 40 38 32 ar 41 34 39 ar 42 35 40 ar 43 42 37 ar 44 43 38 ar 45 39 41 ar 46 40 41 ar 47 44 42 ar 48 44 43 ar 49 44 46 1 50 46 48 ar 51 48 49 ar 52 49 51 ar 53 50 51 ar 54 1 52 1 55 8 53 1 56 10 54 1 57 11 55 1 58 12 56 1 59 15 57 1 60 16 58 1 61 17 59 1 62 19 60 1 63 19 61 1 64 20 62 1 65 21 63 1 66 21 64 1 67 23 65 1 68 23 66 1 69 23 67 1 70 24 68 1 71 24 69 1 72 24 70 1 73 25 71 1 74 25 72 1 75 25 73 1 76 27 74 1 77 27 75 1 78 27 76 1 79 28 77 1 80 28 78 1 81 28 79 1 82 29 80 1 83 29 81 1 84 29 82 1 85 30 83 1 86 30 84 1 87 34 85 1 88 35 86 1 89 37 87 1 90 38 88 1 91 39 89 1 92 40 90 1 93 41 91 1 94 42 92 1 95 43 93 1 96 45 94 1 97 45 95 1 98 45 96 1 99 47 97 1 100 47 98 1 101 47 99 1 102 48 100 1 103 49 101 1 104 50 102 1 105 51 103 1 @MOLECULE FDBD00924 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.7830 3.0489 -0.3767 F 1 UNK -0.1608 2 O 1.6977 0.1067 1.0566 O.3 1 UNK -0.3094 3 O1 1.3959 -0.4780 -1.9029 O.3 1 UNK -0.3803 4 O2 4.2549 -1.4068 0.0789 O.3 1 UNK -0.3862 5 O3 2.2698 2.8277 0.8928 O.3 1 UNK -0.3924 6 N -0.1101 -1.2726 0.3523 N.ar 1 UNK -0.1333 7 N1 -2.1246 -2.2411 0.3470 N.ar 1 UNK -0.2989 8 N2 -0.7664 1.0375 -0.0207 N.ar 1 UNK -0.1379 9 N3 -3.1888 1.2553 -0.2219 N.ar 1 UNK -0.1850 10 N4 -4.6653 -0.6211 -0.0621 N.pl3 1 UNK -0.3412 11 C 2.0869 -1.2001 -0.8918 C.3 1 UNK 0.1728 12 C1 1.3398 -1.1409 0.4372 C.3 1 UNK 0.2980 13 C2 3.3731 -0.4771 -0.5469 C.3 1 UNK 0.1183 14 C3 2.9345 0.5710 0.4779 C.3 1 UNK 0.1169 15 C4 2.6782 1.9411 -0.1342 C.3 1 UNK 0.0732 16 C5 -1.0194 -0.2692 0.1464 C.ar 1 UNK 0.3392 17 C6 -0.8281 -2.4379 0.4657 C.ar 1 UNK 0.2499 18 C7 -2.2584 -0.8899 0.1471 C.ar 1 UNK 0.1770 19 C8 -3.3698 -0.0757 -0.0460 C.ar 1 UNK 0.1527 20 C9 -1.9170 1.7223 -0.1987 C.ar 1 UNK 0.3161 21 H 0.5723 -0.9399 -2.1245 H 1 UNK 0.2103 22 H1 4.5349 -2.0728 -0.5683 H 1 UNK 0.2100 23 H2 2.1032 3.7054 0.5149 H 1 UNK 0.2095 24 H3 -2.8407 -2.9152 0.3918 H 1 UNK 0.1712 25 H4 -5.4444 -0.0352 -0.1996 H 1 UNK 0.1438 26 H5 -4.7935 -1.5890 0.0641 H 1 UNK 0.1438 27 H6 2.2101 -2.1942 -1.2680 H 1 UNK 0.0716 28 H7 1.6350 -1.9933 1.0127 H 1 UNK 0.1445 29 H8 3.8698 -0.0505 -1.3932 H 1 UNK 0.0649 30 H9 3.7225 0.6850 1.1927 H 1 UNK 0.0648 31 H10 3.5753 2.3058 -0.5892 H 1 UNK 0.0584 32 H11 1.9143 1.8703 -0.8801 H 1 UNK 0.0584 33 H12 -0.3999 -3.3631 0.6258 H 1 UNK 0.1600 @BOND 1 1 20 1 2 2 12 1 3 2 14 1 4 3 11 1 5 4 13 1 6 5 15 1 7 6 12 1 8 6 16 ar 9 6 17 ar 10 7 17 ar 11 7 18 ar 12 8 16 ar 13 8 20 ar 14 9 19 ar 15 9 20 ar 16 10 19 1 17 11 12 1 18 11 13 1 19 13 14 1 20 14 15 1 21 16 18 ar 22 18 19 ar 23 3 21 1 24 4 22 1 25 5 23 1 26 7 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 17 33 1 @MOLECULE FDBD00925 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6167 -0.7223 1.1045 N.4 1 UNK 0.2292 2 C 0.2981 -0.2900 0.6324 C.3 1 UNK -0.0303 3 C1 1.7383 -0.7758 0.4846 C.3 1 UNK -0.0378 4 C2 0.2350 1.2188 0.4054 C.3 1 UNK -0.0378 5 C3 -0.6651 -1.0027 -0.3339 C.3 1 UNK -0.0064 6 C4 2.2889 -0.4370 -0.9120 C.3 1 UNK -0.0499 7 C5 1.8509 -2.2757 0.7682 C.3 1 UNK -0.0499 8 C6 0.5818 1.5785 -1.0414 C.3 1 UNK -0.0499 9 C7 1.1553 1.9589 1.3921 C.3 1 UNK -0.0499 10 C8 -2.1022 -0.4912 -0.2511 C.3 1 UNK -0.0224 11 C9 3.4349 -1.3494 -1.3583 C.3 1 UNK -0.0528 12 C10 3.3051 -2.7540 0.7374 C.3 1 UNK -0.0528 13 C11 0.4079 3.0755 -1.3127 C.3 1 UNK -0.0528 14 C12 1.6118 3.3330 0.8936 C.3 1 UNK -0.0528 15 C13 4.2053 -1.9221 -0.1773 C.3 1 UNK -0.0530 16 C14 0.6148 3.9513 -0.0759 C.3 1 UNK -0.0530 17 C15 -2.9837 -1.1913 -1.2945 C.3 1 UNK -0.0095 18 C16 -4.4398 -0.7506 -1.1729 C.3 1 UNK -0.0432 19 C17 -3.9892 -0.2370 1.2511 C.3 1 UNK -0.0334 20 C18 -4.9315 -0.9170 0.2608 C.3 1 UNK -0.0124 21 H -2.0201 -0.2341 1.7724 H 1 UNK 0.2016 22 H1 -2.6138 -1.7272 1.2792 H 1 UNK 0.2016 23 H2 -0.0165 -0.5258 1.6276 H 1 UNK 0.0308 24 H3 2.3329 -0.2626 1.2113 H 1 UNK 0.0304 25 H4 -0.7711 1.5350 0.5860 H 1 UNK 0.0304 26 H5 -0.6639 -2.0476 -0.1036 H 1 UNK 0.0323 27 H6 -0.3178 -0.8050 -1.3265 H 1 UNK 0.0323 28 H7 2.6453 0.5718 -0.8993 H 1 UNK 0.0268 29 H8 1.4877 -0.5774 -1.6072 H 1 UNK 0.0268 30 H9 1.2948 -2.8108 0.0270 H 1 UNK 0.0268 31 H10 1.4620 -2.4584 1.7481 H 1 UNK 0.0268 32 H11 -0.0611 1.0305 -1.6981 H 1 UNK 0.0268 33 H12 1.6081 1.3271 -1.2097 H 1 UNK 0.0268 34 H13 2.0226 1.3559 1.5627 H 1 UNK 0.0268 35 H14 0.5900 2.1218 2.2858 H 1 UNK 0.0268 36 H15 -2.1199 0.5580 -0.4605 H 1 UNK 0.0850 37 H16 4.1084 -0.7840 -1.9679 H 1 UNK 0.0265 38 H17 3.0113 -2.1674 -1.9027 H 1 UNK 0.0265 39 H18 3.3203 -3.7678 0.3956 H 1 UNK 0.0265 40 H19 3.6892 -2.6531 1.7310 H 1 UNK 0.0265 41 H20 -0.5833 3.2394 -1.6810 H 1 UNK 0.0265 42 H21 1.1580 3.3543 -2.0230 H 1 UNK 0.0265 43 H22 2.5535 3.2245 0.3973 H 1 UNK 0.0265 44 H23 1.6917 3.9809 1.7414 H 1 UNK 0.0265 45 H24 4.6229 -1.1153 0.3881 H 1 UNK 0.0265 46 H25 4.9735 -2.5614 -0.5594 H 1 UNK 0.0265 47 H26 -0.3238 4.0732 0.4232 H 1 UNK 0.0265 48 H27 1.0045 4.8945 -0.3975 H 1 UNK 0.0265 49 H28 -2.9259 -2.2494 -1.1466 H 1 UNK 0.0320 50 H29 -2.6301 -0.9264 -2.2690 H 1 UNK 0.0320 51 H30 -5.0437 -1.3479 -1.8236 H 1 UNK 0.0269 52 H31 -4.5123 0.2816 -1.4454 H 1 UNK 0.0269 53 H32 -4.0052 0.8187 1.0775 H 1 UNK 0.0814 54 H33 -4.3220 -0.4650 2.2421 H 1 UNK 0.0814 55 H34 -4.9866 -1.9603 0.4918 H 1 UNK 0.0317 56 H35 -5.8957 -0.4604 0.3430 H 1 UNK 0.0317 @BOND 1 1 10 1 2 1 19 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 9 14 1 15 10 17 1 16 11 15 1 17 12 15 1 18 13 16 1 19 14 16 1 20 17 18 1 21 18 20 1 22 19 20 1 23 1 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 17 49 1 52 17 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 19 54 1 57 20 55 1 58 20 56 1 @MOLECULE FDBD00926 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1059 -0.1835 -0.0781 O.3 1 UNK -0.3621 2 N 3.9166 -0.6273 -0.0129 N.4 1 UNK 0.2325 3 C -0.1675 -0.0764 0.5436 C.3 1 UNK 0.1089 4 C1 -0.7987 1.2595 0.2106 C.ar 1 UNK -0.0145 5 C2 -1.0612 -1.2529 0.2017 C.ar 1 UNK -0.0145 6 C3 1.9875 0.8427 0.3586 C.3 1 UNK 0.0887 7 C4 3.3251 0.6689 -0.3428 C.3 1 UNK -0.0084 8 C5 -1.6592 1.8446 1.1223 C.ar 1 UNK -0.0558 9 C6 -2.0113 -1.6643 1.1181 C.ar 1 UNK -0.0558 10 C7 -0.4999 1.8642 -0.9973 C.ar 1 UNK -0.0558 11 C8 -0.9042 -1.8847 -1.0181 C.ar 1 UNK -0.0558 12 C9 4.0963 -0.7539 1.4330 C.3 1 UNK -0.0433 13 C10 5.1945 -0.7967 -0.7036 C.3 1 UNK -0.0433 14 C11 -2.2403 3.0751 0.8160 C.ar 1 UNK -0.0614 15 C12 -2.8336 -2.7463 0.8037 C.ar 1 UNK -0.0614 16 C13 -1.0810 3.0948 -1.3036 C.ar 1 UNK -0.0614 17 C14 -1.7266 -2.9666 -1.3326 C.ar 1 UNK -0.0614 18 C15 -1.9512 3.7001 -0.3970 C.ar 1 UNK -0.0617 19 C16 -2.6913 -3.3973 -0.4216 C.ar 1 UNK -0.0617 20 H 3.2809 -1.3614 -0.3250 H 1 UNK 0.2028 21 H1 -0.0353 -0.1135 1.6047 H 1 UNK 0.0697 22 H2 2.1246 0.7728 1.4175 H 1 UNK 0.0614 23 H3 1.5750 1.8016 0.1235 H 1 UNK 0.0614 24 H4 3.1774 0.7286 -1.4009 H 1 UNK 0.0837 25 H5 3.9880 1.4428 -0.0165 H 1 UNK 0.0837 26 H6 -1.8686 1.3765 2.0179 H 1 UNK 0.0621 27 H7 -2.1107 -1.1774 2.0226 H 1 UNK 0.0621 28 H8 0.1448 1.4106 -1.6634 H 1 UNK 0.0621 29 H9 -0.1883 -1.5602 -1.6868 H 1 UNK 0.0621 30 H10 4.7616 0.0099 1.7780 H 1 UNK 0.0777 31 H11 4.5092 -1.7150 1.6583 H 1 UNK 0.0777 32 H12 3.1496 -0.6492 1.9206 H 1 UNK 0.0777 33 H13 5.8747 -0.0336 -0.3875 H 1 UNK 0.0777 34 H14 5.0415 -0.7229 -1.7600 H 1 UNK 0.0777 35 H15 5.6023 -1.7576 -0.4686 H 1 UNK 0.0777 36 H16 -2.8841 3.5230 1.4868 H 1 UNK 0.0618 37 H17 -3.5472 -3.0651 1.4776 H 1 UNK 0.0618 38 H18 -0.8671 3.5574 -2.2010 H 1 UNK 0.0618 39 H19 -1.6214 -3.4484 -2.2392 H 1 UNK 0.0618 40 H20 -2.3812 4.6105 -0.6237 H 1 UNK 0.0618 41 H21 -3.2998 -4.1977 -0.6543 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 6 1 3 2 7 1 4 2 12 1 5 2 13 1 6 3 4 1 7 3 5 1 8 4 8 ar 9 4 10 ar 10 5 9 ar 11 5 11 ar 12 6 7 1 13 8 14 ar 14 9 15 ar 15 10 16 ar 16 11 17 ar 17 14 18 ar 18 15 19 ar 19 16 18 ar 20 17 19 ar 21 2 20 1 22 3 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 @MOLECULE FDBD00927 98 101 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.4445 -3.9597 1.6321 F 1 UNK -0.2455 2 O -3.1837 3.9132 1.6928 O.3 1 UNK -0.3915 3 O1 -6.0487 2.9382 -2.0065 O.3 1 UNK -0.3913 4 O2 3.2498 0.9488 -1.8221 O.2 1 UNK -0.2753 5 O3 -7.0637 -0.9248 -0.6233 O.co2 1 UNK -0.5497 6 O4 -5.8114 -0.1372 -2.3621 O.co2 1 UNK -0.5497 7 N -0.2819 0.8476 0.7722 N.4 1 UNK 0.2408 8 N1 4.0793 0.5986 0.3300 N.am 1 UNK -0.3120 9 C 0.8923 1.4455 0.3953 C.3 1 UNK -0.0065 10 C1 -1.4202 1.5450 1.3594 C.3 1 UNK -0.0290 11 C2 -0.2182 -0.4959 0.5083 C.3 1 UNK -0.0137 12 C3 1.1180 2.8986 0.5579 C.3 1 UNK -0.0028 13 C4 -2.4234 2.0665 0.3226 C.3 1 UNK 0.0136 14 C5 1.7181 0.4689 -0.1160 C.3 1 UNK 0.0866 15 C6 1.0155 -0.7594 -0.0444 C.3 1 UNK 0.0214 16 C7 -3.6328 2.7875 0.9348 C.3 1 UNK 0.0624 17 C8 -4.6301 3.2992 -0.1127 C.3 1 UNK -0.0002 18 C9 -1.3169 -1.3954 0.8005 C.3 1 UNK 0.0026 19 C10 2.2846 3.2272 1.5178 C.3 1 UNK -0.0575 20 C11 1.3366 3.6318 -0.7856 C.3 1 UNK -0.0575 21 C12 1.4396 -2.0717 -0.4494 C.3 1 UNK -0.0322 22 C13 -5.1990 2.2528 -1.0808 C.3 1 UNK 0.0626 23 C14 3.0436 0.7036 -0.6179 C.2 1 UNK 0.2222 24 C15 -2.2975 -1.6345 -0.1624 C.3 1 UNK -0.0425 25 C16 -1.3928 -2.0227 2.0441 C.3 1 UNK -0.0425 26 C17 -6.0382 1.1806 -0.3869 C.3 1 UNK 0.0130 27 C18 2.0976 -2.9030 0.4572 C.3 1 UNK -0.0497 28 C19 1.1932 -2.5142 -1.7492 C.3 1 UNK -0.0497 29 C20 -3.3540 -2.5009 0.1185 C.3 1 UNK -0.0213 30 C21 -2.4492 -2.8890 2.3249 C.3 1 UNK -0.0213 31 C22 2.5094 -4.1763 0.0641 C.3 1 UNK -0.0528 32 C23 1.6049 -3.7878 -2.1422 C.3 1 UNK -0.0528 33 C24 -3.4298 -3.1282 1.3621 C.3 1 UNK 0.1010 34 C25 5.4771 0.7374 0.1398 C.3 1 UNK 0.0231 35 C26 2.2630 -4.6188 -1.2354 C.3 1 UNK -0.0530 36 C27 -6.3250 -0.0825 -1.2116 C.2 1 UNK 0.0442 37 C28 5.9837 1.0171 -1.1295 C.3 1 UNK -0.0345 38 C29 6.3461 0.5952 1.2217 C.3 1 UNK -0.0345 39 C30 7.3591 1.1542 -1.3169 C.3 1 UNK -0.0514 40 C31 7.7215 0.7324 1.0341 C.3 1 UNK -0.0514 41 C32 8.2280 1.0120 -0.2352 C.3 1 UNK -0.0529 42 H -2.5497 3.6182 2.3651 H 1 UNK 0.2098 43 H1 -5.5405 3.6269 -2.4630 H 1 UNK 0.2098 44 H2 -1.0968 1.2841 1.2032 H 1 UNK 0.2039 45 H3 3.7935 0.4018 1.2513 H 1 UNK 0.1490 46 H4 1.4686 2.3439 0.3199 H 1 UNK 0.0861 47 H5 -1.0529 2.3772 1.9229 H 1 UNK 0.0815 48 H6 -1.9403 0.8371 1.9703 H 1 UNK 0.0815 49 H7 -0.7282 -1.4357 0.5485 H 1 UNK 0.0857 50 H8 0.2104 3.2593 0.9950 H 1 UNK 0.0350 51 H9 -2.7805 1.2351 -0.2485 H 1 UNK 0.0342 52 H10 -1.9047 2.7847 -0.2775 H 1 UNK 0.0342 53 H11 2.7046 0.4376 -0.5293 H 1 UNK 0.0455 54 H12 1.5998 -1.5691 -0.4290 H 1 UNK 0.0368 55 H13 -4.1335 2.0656 1.5457 H 1 UNK 0.0596 56 H14 -4.1348 4.0471 -0.6959 H 1 UNK 0.0315 57 H15 -5.4701 3.6571 0.4452 H 1 UNK 0.0315 58 H16 -1.9479 -0.6194 1.1808 H 1 UNK 0.0356 59 H17 3.2028 2.8737 1.0973 H 1 UNK 0.0234 60 H18 2.1165 2.7492 2.4602 H 1 UNK 0.0234 61 H19 2.3419 4.2861 1.6602 H 1 UNK 0.0234 62 H20 2.2413 3.2838 -1.2387 H 1 UNK 0.0234 63 H21 1.4078 4.6848 -0.6098 H 1 UNK 0.0234 64 H22 0.5119 3.4341 -1.4381 H 1 UNK 0.0234 65 H23 1.3880 -1.1728 0.1288 H 1 UNK 0.0306 66 H24 -4.3723 1.7614 -1.5498 H 1 UNK 0.0598 67 H25 -1.7966 -2.0269 -1.0226 H 1 UNK 0.0271 68 H26 -2.7789 -0.6844 -0.2644 H 1 UNK 0.0271 69 H27 -1.4258 -1.2466 2.7800 H 1 UNK 0.0271 70 H28 -0.5388 -2.6673 2.0469 H 1 UNK 0.0271 71 H29 -6.9773 1.6196 -0.1218 H 1 UNK 0.0350 72 H30 -5.4576 0.8546 0.4507 H 1 UNK 0.0350 73 H31 1.4386 -3.0349 1.2898 H 1 UNK 0.0268 74 H32 3.0198 -2.3906 0.6360 H 1 UNK 0.0268 75 H33 1.6698 -1.8186 -2.4079 H 1 UNK 0.0268 76 H34 0.1258 -2.5775 -1.7893 H 1 UNK 0.0268 77 H35 -3.3211 -3.2769 -0.6174 H 1 UNK 0.0293 78 H36 -4.2080 -1.8563 0.1157 H 1 UNK 0.0293 79 H37 -2.9501 -2.4966 3.1851 H 1 UNK 0.0293 80 H38 -1.9677 -3.8391 2.4269 H 1 UNK 0.0293 81 H39 2.0330 -4.8720 0.7228 H 1 UNK 0.0265 82 H40 3.5768 -4.1128 0.1040 H 1 UNK 0.0265 83 H41 2.2638 -3.6562 -2.9749 H 1 UNK 0.0265 84 H42 0.6827 -4.3002 -2.3209 H 1 UNK 0.0265 85 H43 -2.8932 -3.8588 0.7937 H 1 UNK 0.0651 86 H44 5.4605 -0.3096 0.3600 H 1 UNK 0.0498 87 H45 1.6773 -5.5104 -1.1523 H 1 UNK 0.0265 88 H46 3.2435 -4.7116 -1.6537 H 1 UNK 0.0265 89 H47 5.5358 1.9362 -1.4452 H 1 UNK 0.0283 90 H48 5.7459 0.1364 -1.6887 H 1 UNK 0.0283 91 H49 6.1850 -0.3845 1.6207 H 1 UNK 0.0283 92 H50 6.0989 1.4276 1.8469 H 1 UNK 0.0283 93 H51 7.5203 2.1339 -1.7159 H 1 UNK 0.0266 94 H52 7.6063 0.3217 -1.9419 H 1 UNK 0.0266 95 H53 8.1695 -0.1866 1.3498 H 1 UNK 0.0266 96 H54 7.9592 1.6132 1.5932 H 1 UNK 0.0266 97 H55 8.7739 1.9288 -0.1549 H 1 UNK 0.0265 98 H56 8.7818 0.1295 -0.4789 H 1 UNK 0.0265 @BOND 1 1 33 1 2 2 16 1 3 3 22 1 4 4 23 2 5 5 36 ar 6 6 36 ar 7 7 9 1 8 7 10 1 9 7 11 1 10 8 23 am 11 8 34 1 12 9 12 1 13 9 14 1 14 10 13 1 15 11 15 1 16 11 18 1 17 12 19 1 18 12 20 1 19 13 16 1 20 14 15 1 21 14 23 1 22 15 21 1 23 16 17 1 24 17 22 1 25 18 24 1 26 18 25 1 27 21 27 1 28 21 28 1 29 22 26 1 30 24 29 1 31 25 30 1 32 26 36 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 35 1 38 32 35 1 39 34 37 1 40 34 38 1 41 37 39 1 42 38 40 1 43 39 41 1 44 40 41 1 45 2 42 1 46 3 43 1 47 7 44 1 48 8 45 1 49 9 46 1 50 10 47 1 51 10 48 1 52 11 49 1 53 12 50 1 54 13 51 1 55 13 52 1 56 14 53 1 57 15 54 1 58 16 55 1 59 17 56 1 60 17 57 1 61 18 58 1 62 19 59 1 63 19 60 1 64 19 61 1 65 20 62 1 66 20 63 1 67 20 64 1 68 21 65 1 69 22 66 1 70 24 67 1 71 24 68 1 72 25 69 1 73 25 70 1 74 26 71 1 75 26 72 1 76 27 73 1 77 27 74 1 78 28 75 1 79 28 76 1 80 29 77 1 81 29 78 1 82 30 79 1 83 30 80 1 84 31 81 1 85 31 82 1 86 32 83 1 87 32 84 1 88 33 85 1 89 34 86 1 90 35 87 1 91 35 88 1 92 37 89 1 93 37 90 1 94 38 91 1 95 38 92 1 96 39 93 1 97 39 94 1 98 40 95 1 99 40 96 1 100 41 97 1 101 41 98 1 @MOLECULE FDBD00928 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.5480 0.3322 -0.0356 P.3 1 UNK 0.3707 2 P1 -1.6453 0.2012 0.0356 P.3 1 UNK 0.3707 3 O -0.0313 -1.1769 -1.3984 O.3 1 UNK -0.3673 4 O1 2.6853 -0.7869 -0.2932 O.3 1 UNK -0.3217 5 O2 1.7385 0.7016 1.5270 O.3 1 UNK -0.3217 6 O3 -1.5052 1.4899 -0.9292 O.3 1 UNK -0.3217 7 O4 -1.6135 0.8339 1.5219 O.3 1 UNK -0.3217 8 O5 1.5833 1.5005 -0.9756 O.2 1 UNK -0.2552 9 O6 -2.8014 -0.7042 -0.2696 O.2 1 UNK -0.2552 10 C -0.0112 -0.6129 -0.0867 C.3 1 UNK 0.2643 11 C1 0.0529 -1.7784 0.9038 C.3 1 UNK -0.0129 12 H -0.0720 -0.4649 -2.0559 H 1 UNK 0.2117 13 H1 3.5599 -0.3675 -0.2826 H 1 UNK 0.2198 14 H2 2.5558 1.2113 1.6414 H 1 UNK 0.2198 15 H3 -2.3373 1.9883 -0.9258 H 1 UNK 0.2198 16 H4 -2.4481 1.2974 1.6939 H 1 UNK 0.2198 17 H5 0.0697 -1.3966 1.9032 H 1 UNK 0.0269 18 H6 0.9398 -2.3498 0.7253 H 1 UNK 0.0269 19 H7 -0.8060 -2.4034 0.7752 H 1 UNK 0.0269 @BOND 1 1 4 1 2 1 5 1 3 1 8 2 4 1 10 1 5 2 6 1 6 2 7 1 7 2 9 2 8 2 10 1 9 3 10 1 10 10 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 7 16 1 16 11 17 1 17 11 18 1 18 11 19 1 @MOLECULE FDBD00929 140 148 0 0 0 SMALL USER_CHARGES @ATOM 1 C 9.6712 -8.5754 0.7930 C.3 1 UNK 0.1626 2 C1 8.8315 -8.6516 -0.4978 C.3 1 UNK 0.0270 3 C2 8.0402 -7.3383 -0.6415 C.3 1 UNK 0.0884 4 C3 7.1883 -7.1173 0.6269 C.3 1 UNK 0.1136 5 C4 8.1473 -7.1067 1.8350 C.3 1 UNK 0.0875 6 O 8.8310 -8.3634 1.9372 O.3 1 UNK -0.3456 7 O1 7.2414 -7.3599 -1.8275 O.3 1 UNK -0.3890 8 O2 6.2304 -8.1696 0.8118 O.3 1 UNK -0.3403 9 C5 7.3514 -6.8472 3.1277 C.3 1 UNK -0.0361 10 C6 13.8172 -10.3610 0.8346 C.3 1 UNK 0.1626 11 O3 13.1798 -9.0861 0.6740 O.3 1 UNK -0.3456 12 C7 12.4615 -8.7333 1.8627 C.3 1 UNK 0.0875 13 C8 11.2902 -9.7166 2.0850 C.3 1 UNK 0.1134 14 C9 11.9086 -11.1107 2.3031 C.3 1 UNK 0.0884 15 C10 12.7761 -11.4748 1.0821 C.3 1 UNK 0.0270 16 C11 26.5877 -10.0645 -0.1011 C.3 1 UNK 0.0774 17 C12 25.0773 -10.3571 0.0389 C.3 1 UNK -0.0081 18 C13 27.0493 -8.8452 0.7234 C.3 1 UNK 0.0295 19 C14 24.2429 -9.0973 -0.2715 C.3 1 UNK -0.0276 20 C15 24.6786 -11.5037 -0.9123 C.3 1 UNK -0.0470 21 C16 26.1388 -7.6223 0.4484 C.3 1 UNK 0.0641 22 C17 27.1011 -9.1646 2.2311 C.3 1 UNK -0.0540 23 C18 22.7286 -9.3834 -0.1546 C.3 1 UNK -0.0258 24 C19 24.6588 -7.9688 0.6913 C.3 1 UNK -0.0225 25 C20 23.1766 -11.8108 -0.7648 C.3 1 UNK -0.0493 26 C21 22.3535 -10.5506 -1.0974 C.3 1 UNK -0.0330 27 C22 21.9662 -8.1007 -0.5583 C.3 1 UNK -0.0448 28 C23 22.3669 -9.7504 1.3000 C.3 1 UNK -0.0590 29 C24 20.8508 -10.8921 -0.9983 C.3 1 UNK -0.0232 30 C25 20.7032 -8.3880 -1.3974 C.3 1 UNK -0.0260 31 C26 19.9653 -9.6322 -0.8671 C.3 1 UNK 0.0620 32 O4 26.4926 -6.5152 1.2828 O.3 1 UNK -0.3911 33 C27 26.9977 -9.6945 -1.5399 C.3 1 UNK -0.0226 34 C28 28.2876 -8.8596 -1.3816 C.3 1 UNK -0.0431 35 C29 28.4558 -8.6134 0.1339 C.3 1 UNK -0.0057 36 C30 29.0295 -7.2582 0.4408 C.2 1 UNK -0.0221 37 C31 29.1647 -6.2370 -0.4036 C.2 1 UNK 0.0252 38 C32 29.7568 -5.2366 0.4843 C.2 1 UNK 0.3323 39 O5 29.9658 -5.6078 1.7453 O.3 1 UNK -0.4571 40 C33 29.5123 -6.9705 1.8355 C.3 1 UNK 0.1147 41 O6 30.0444 -4.1180 0.0912 O.2 1 UNK -0.2456 42 O7 18.7591 -9.7994 -1.6214 O.3 1 UNK -0.3480 43 C34 17.9518 -10.8459 -1.0696 C.3 1 UNK 0.1624 44 C35 17.4324 -10.4310 0.3247 C.3 1 UNK 0.0270 45 C36 16.4887 -11.5170 0.8781 C.3 1 UNK 0.0884 46 C37 15.3867 -11.8113 -0.1602 C.3 1 UNK 0.1134 47 C38 16.0565 -12.1830 -1.4988 C.3 1 UNK 0.0875 48 O8 16.8597 -11.0916 -1.9660 O.3 1 UNK -0.3456 49 O9 17.2293 -12.7091 1.1548 O.3 1 UNK -0.3890 50 O10 14.5675 -10.6501 -0.3499 O.3 1 UNK -0.3429 51 C39 14.9745 -12.5102 -2.5447 C.3 1 UNK -0.0361 52 C40 11.9788 -7.2724 1.7865 C.3 1 UNK -0.0361 53 O11 10.4219 -9.7844 0.9432 O.3 1 UNK -0.3429 54 O12 10.8737 -12.0838 2.4675 O.3 1 UNK -0.3890 55 C41 5.1938 -8.0945 -0.1723 C.3 1 UNK 0.1884 56 O13 4.4737 -6.8625 -0.0303 O.3 1 UNK -0.3405 57 C42 3.5020 -6.7222 -1.0749 C.3 1 UNK 0.1130 58 C43 2.4385 -7.8350 -0.9713 C.3 1 UNK 0.1119 59 C44 3.1302 -9.2085 -1.0644 C.3 1 UNK 0.1141 60 C45 4.2406 -9.2935 -0.0001 C.3 1 UNK 0.1341 61 O14 2.1714 -10.2461 -0.8429 O.3 1 UNK -0.3864 62 C46 2.8220 -5.3463 -0.9466 C.3 1 UNK 0.0730 63 O15 4.9708 -10.5115 -0.1685 O.3 1 UNK -0.3841 64 O16 1.4961 -7.7059 -2.0395 O.3 1 UNK -0.3865 65 O17 3.7932 -4.3136 -1.1345 O.3 1 UNK -0.3924 66 O18 27.3233 -11.2273 0.2954 O.3 1 UNK -0.3876 67 H 10.3436 -7.7462 0.7209 H 1 UNK 0.0910 68 H1 8.1536 -9.4774 -0.4396 H 1 UNK 0.0340 69 H2 9.4709 -8.7900 -1.3445 H 1 UNK 0.0340 70 H3 8.7174 -6.5156 -0.7387 H 1 UNK 0.0622 71 H4 6.6523 -6.1962 0.5311 H 1 UNK 0.0649 72 H5 8.8682 -6.3283 1.6962 H 1 UNK 0.0621 73 H6 6.6107 -8.0953 -1.7792 H 1 UNK 0.2099 74 H7 6.6309 -7.6262 3.2654 H 1 UNK 0.0255 75 H8 6.8489 -5.9054 3.0542 H 1 UNK 0.0255 76 H9 8.0215 -6.8297 3.9617 H 1 UNK 0.0255 77 H10 14.4658 -10.3236 1.6848 H 1 UNK 0.0910 78 H11 13.1155 -8.8089 2.7062 H 1 UNK 0.0621 79 H12 10.7091 -9.3857 2.9203 H 1 UNK 0.0649 80 H13 12.5143 -11.0980 3.1851 H 1 UNK 0.0622 81 H14 13.2814 -12.3996 1.2675 H 1 UNK 0.0340 82 H15 12.1509 -11.5745 0.2195 H 1 UNK 0.0340 83 H16 24.8791 -10.6490 1.0490 H 1 UNK 0.0331 84 H17 24.4320 -8.7960 -1.2806 H 1 UNK 0.0310 85 H18 25.2448 -12.3786 -0.6698 H 1 UNK 0.0269 86 H19 24.8800 -11.2098 -1.9212 H 1 UNK 0.0269 87 H20 26.2801 -7.3535 -0.5776 H 1 UNK 0.0600 88 H21 26.1075 -9.3176 2.5976 H 1 UNK 0.0237 89 H22 27.5520 -8.3469 2.7536 H 1 UNK 0.0237 90 H23 27.6797 -10.0508 2.3883 H 1 UNK 0.0237 91 H24 24.5277 -8.2935 1.7024 H 1 UNK 0.0293 92 H25 24.0522 -7.1045 0.5184 H 1 UNK 0.0293 93 H26 22.9726 -12.1137 0.2410 H 1 UNK 0.0268 94 H27 22.9080 -12.5975 -1.4385 H 1 UNK 0.0268 95 H28 22.5740 -10.2322 -2.0948 H 1 UNK 0.0307 96 H29 22.6227 -7.4803 -1.1319 H 1 UNK 0.0271 97 H30 21.6486 -7.6203 0.3435 H 1 UNK 0.0271 98 H31 22.8920 -10.6380 1.5850 H 1 UNK 0.0235 99 H32 21.3130 -9.9204 1.3735 H 1 UNK 0.0235 100 H33 22.6448 -8.9473 1.9501 H 1 UNK 0.0235 101 H34 20.6955 -11.5116 -0.1398 H 1 UNK 0.0293 102 H35 20.5710 -11.3937 -1.9011 H 1 UNK 0.0293 103 H36 20.9888 -8.5566 -2.4147 H 1 UNK 0.0290 104 H37 20.0473 -7.5454 -1.3294 H 1 UNK 0.0290 105 H38 19.7377 -9.4973 0.1697 H 1 UNK 0.0597 106 H39 26.3649 -6.7578 2.2133 H 1 UNK 0.2098 107 H40 26.2312 -9.1174 -2.0134 H 1 UNK 0.0293 108 H41 27.1495 -10.5595 -2.1512 H 1 UNK 0.0293 109 H42 28.1934 -7.9287 -1.9007 H 1 UNK 0.0272 110 H43 29.1351 -9.3684 -1.7912 H 1 UNK 0.0272 111 H44 29.1708 -9.2756 0.5757 H 1 UNK 0.0354 112 H45 28.9202 -6.1703 -1.4040 H 1 UNK 0.0689 113 H46 30.3134 -7.6254 2.1081 H 1 UNK 0.0746 114 H47 28.7590 -7.1162 2.5813 H 1 UNK 0.0746 115 H48 18.5284 -11.7397 -0.9534 H 1 UNK 0.0910 116 H49 16.9003 -9.5062 0.2442 H 1 UNK 0.0340 117 H50 18.2628 -10.3142 0.9893 H 1 UNK 0.0340 118 H51 16.0392 -11.1712 1.7854 H 1 UNK 0.0622 119 H52 14.7743 -12.6172 0.1868 H 1 UNK 0.0649 120 H53 16.6812 -13.0389 -1.3502 H 1 UNK 0.0621 121 H54 17.6411 -13.0309 0.3376 H 1 UNK 0.2099 122 H55 14.3506 -11.6536 -2.6924 H 1 UNK 0.0255 123 H56 14.3796 -13.3293 -2.1982 H 1 UNK 0.0255 124 H57 15.4416 -12.7751 -3.4702 H 1 UNK 0.0255 125 H58 11.3197 -7.1576 0.9514 H 1 UNK 0.0255 126 H59 12.8216 -6.6240 1.6674 H 1 UNK 0.0255 127 H60 11.4598 -7.0208 2.6877 H 1 UNK 0.0255 128 H61 10.3186 -12.1029 1.6723 H 1 UNK 0.2099 129 H62 5.6255 -8.1258 -1.1508 H 1 UNK 0.0938 130 H63 3.9908 -6.8022 -2.0234 H 1 UNK 0.0647 131 H64 1.9257 -7.7495 -0.0361 H 1 UNK 0.0647 132 H65 3.5583 -9.3274 -2.0378 H 1 UNK 0.0648 133 H66 3.8069 -9.2737 0.9779 H 1 UNK 0.0671 134 H67 1.7805 -10.1423 0.0387 H 1 UNK 0.2100 135 H68 2.3866 -5.2533 0.0264 H 1 UNK 0.0584 136 H69 2.0579 -5.2561 -1.6902 H 1 UNK 0.0584 137 H70 5.3652 -10.5322 -1.0545 H 1 UNK 0.2101 138 H71 1.9578 -7.7830 -2.8891 H 1 UNK 0.2100 139 H72 4.4861 -4.3949 -0.4606 H 1 UNK 0.2095 140 H73 27.0760 -11.4733 1.2005 H 1 UNK 0.2102 @BOND 1 1 2 1 2 1 6 1 3 53 1 1 4 2 3 1 5 3 4 1 6 3 7 1 7 5 4 1 8 4 8 1 9 6 5 1 10 5 9 1 11 10 11 1 12 10 15 1 13 50 10 1 14 11 12 1 15 12 13 1 16 12 52 1 17 14 13 1 18 13 53 1 19 15 14 1 20 14 54 1 21 17 16 1 22 16 18 1 23 16 33 1 24 16 66 1 25 19 17 1 26 20 17 1 27 21 18 1 28 18 22 1 29 18 35 1 30 23 19 1 31 19 24 1 32 25 20 1 33 24 21 1 34 21 32 1 35 26 23 1 36 27 23 1 37 23 28 1 38 26 25 1 39 29 26 1 40 30 27 1 41 31 29 1 42 31 30 1 43 42 31 1 44 33 34 1 45 35 34 1 46 35 36 1 47 36 37 2 48 36 40 1 49 37 38 1 50 39 38 1 51 38 41 2 52 40 39 1 53 43 42 1 54 44 43 1 55 43 48 1 56 45 44 1 57 46 45 1 58 45 49 1 59 46 47 1 60 46 50 1 61 47 48 1 62 47 51 1 63 8 55 1 64 55 56 1 65 55 60 1 66 56 57 1 67 57 58 1 68 57 62 1 69 58 59 1 70 58 64 1 71 59 60 1 72 59 61 1 73 60 63 1 74 62 65 1 75 1 67 1 76 2 68 1 77 2 69 1 78 3 70 1 79 4 71 1 80 5 72 1 81 7 73 1 82 9 74 1 83 9 75 1 84 9 76 1 85 10 77 1 86 12 78 1 87 13 79 1 88 14 80 1 89 15 81 1 90 15 82 1 91 17 83 1 92 19 84 1 93 20 85 1 94 20 86 1 95 21 87 1 96 22 88 1 97 22 89 1 98 22 90 1 99 24 91 1 100 24 92 1 101 25 93 1 102 25 94 1 103 26 95 1 104 27 96 1 105 27 97 1 106 28 98 1 107 28 99 1 108 28 100 1 109 29 101 1 110 29 102 1 111 30 103 1 112 30 104 1 113 31 105 1 114 32 106 1 115 33 107 1 116 33 108 1 117 34 109 1 118 34 110 1 119 35 111 1 120 37 112 1 121 40 113 1 122 40 114 1 123 43 115 1 124 44 116 1 125 44 117 1 126 45 118 1 127 46 119 1 128 47 120 1 129 49 121 1 130 51 122 1 131 51 123 1 132 51 124 1 133 52 125 1 134 52 126 1 135 52 127 1 136 54 128 1 137 55 129 1 138 57 130 1 139 58 131 1 140 59 132 1 141 60 133 1 142 61 134 1 143 62 135 1 144 62 136 1 145 63 137 1 146 64 138 1 147 65 139 1 148 66 140 1 @MOLECULE FDBD00930 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4589 -1.1202 -0.0527 O.co2 1 UNK -0.5498 2 O1 1.9133 0.8595 -1.0276 O.co2 1 UNK -0.5498 3 N -2.3980 1.2971 -0.5037 N.4 1 UNK 0.2236 4 C -0.2827 1.1223 0.7656 C.3 1 UNK -0.0009 5 C1 -1.2538 0.4288 -0.2115 C.3 1 UNK -0.0055 6 C2 0.9660 0.3164 1.1273 C.3 1 UNK -0.0078 7 C3 -1.7219 -0.9048 0.3098 C.2 1 UNK -0.0436 8 C4 1.8097 0.0697 -0.0981 C.2 1 UNK 0.0420 9 C5 -1.4914 -2.0689 -0.3091 C.2 1 UNK -0.0974 10 H -2.0631 2.1942 -0.8550 H 1 UNK 0.2000 11 H1 -2.9382 1.4460 0.3486 H 1 UNK 0.2000 12 H2 -2.9889 0.8553 -1.2080 H 1 UNK 0.2000 13 H3 -0.8157 1.3300 1.6699 H 1 UNK 0.0327 14 H4 0.0666 2.0000 0.2630 H 1 UNK 0.0327 15 H5 -0.7169 0.2465 -1.1189 H 1 UNK 0.0897 16 H6 0.6698 -0.6228 1.5456 H 1 UNK 0.0327 17 H7 1.5421 0.8717 1.8376 H 1 UNK 0.0327 18 H8 -2.2511 -0.9218 1.1956 H 1 UNK 0.0622 19 H9 -0.9652 -2.0861 -1.1967 H 1 UNK 0.0534 20 H10 -1.8399 -2.9493 0.1013 H 1 UNK 0.0534 @BOND 1 1 8 ar 2 2 8 ar 3 3 5 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBD00931 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1064 1.6417 0.9234 O.3 1 UNK -0.4643 2 O1 4.8454 2.4900 -1.2093 O.2 1 UNK -0.2498 3 N 0.4891 0.5672 -0.9424 N.4 1 UNK 0.2353 4 N1 -3.8944 -0.0848 -3.1695 N.1 1 UNK -0.1953 5 C 3.4247 0.6946 -0.4206 C.3 1 UNK 0.1021 6 C1 2.7769 0.8425 -1.8233 C.3 1 UNK 0.0075 7 C2 2.3428 1.1153 0.6102 C.3 1 UNK 0.0075 8 C3 1.4505 0.0860 -1.9403 C.3 1 UNK -0.0306 9 C4 1.0045 0.3892 0.4196 C.3 1 UNK -0.0306 10 C5 -0.7974 -0.1106 -1.0983 C.3 1 UNK -0.0298 11 C6 4.0550 -0.6899 -0.2090 C.ar 1 UNK -0.0302 12 C7 4.5329 1.7204 -0.3110 C.2 1 UNK 0.3181 13 C8 -1.9185 0.7398 -0.4739 C.3 1 UNK 0.0141 14 C9 -3.3638 0.1239 -0.5753 C.3 1 UNK 0.1118 15 C10 3.6262 -1.4981 0.8440 C.ar 1 UNK -0.0575 16 C11 5.0567 -1.1389 -1.0697 C.ar 1 UNK -0.0575 17 C12 -3.3728 -1.2296 0.1764 C.ar 1 UNK -0.0230 18 C13 -4.4623 1.0467 0.0167 C.ar 1 UNK -0.0230 19 C14 4.1991 -2.7553 1.0360 C.ar 1 UNK -0.0615 20 C15 5.6294 -2.3962 -0.8776 C.ar 1 UNK -0.0615 21 C16 -3.6627 -0.0025 -2.0348 C.1 1 UNK 0.0789 22 C17 5.2007 -3.2043 0.1753 C.ar 1 UNK -0.0617 23 C18 6.1762 2.5613 1.1642 C.3 1 UNK 0.0897 24 C19 -3.6433 -2.4100 -0.5159 C.ar 1 UNK -0.0567 25 C20 -4.1075 2.2456 0.6353 C.ar 1 UNK -0.0567 26 C21 -3.1100 -1.2688 1.5458 C.ar 1 UNK -0.0567 27 C22 -5.8046 0.6769 -0.0694 C.ar 1 UNK -0.0567 28 C23 6.7025 2.3491 2.5676 C.3 1 UNK -0.0306 29 C24 -3.6512 -3.6296 0.1611 C.ar 1 UNK -0.0614 30 C25 -5.0951 3.0746 1.1676 C.ar 1 UNK -0.0614 31 C26 -3.1178 -2.4884 2.2227 C.ar 1 UNK -0.0614 32 C27 -6.7920 1.5060 0.4628 C.ar 1 UNK -0.0614 33 C28 -3.3884 -3.6687 1.5302 C.ar 1 UNK -0.0617 34 C29 -6.4372 2.7047 1.0813 C.ar 1 UNK -0.0617 35 H 0.3501 1.5658 -1.0971 H 1 UNK 0.2033 36 H1 3.4557 0.4601 -2.5567 H 1 UNK 0.0331 37 H2 2.5732 1.8813 -1.9791 H 1 UNK 0.0331 38 H3 2.1743 2.1676 0.5147 H 1 UNK 0.0331 39 H4 2.7104 0.8509 1.5797 H 1 UNK 0.0331 40 H5 1.0456 0.2365 -2.9192 H 1 UNK 0.0815 41 H6 1.6318 -0.9546 -1.7693 H 1 UNK 0.0815 42 H7 1.1454 -0.6552 0.6050 H 1 UNK 0.0815 43 H8 0.2954 0.8038 1.1053 H 1 UNK 0.0815 44 H9 -0.7589 -1.0612 -0.6086 H 1 UNK 0.0815 45 H10 -0.9987 -0.2475 -2.1402 H 1 UNK 0.0815 46 H11 -1.9279 1.6889 -0.9678 H 1 UNK 0.0339 47 H12 -1.6958 0.8032 0.5707 H 1 UNK 0.0339 48 H13 2.8852 -1.1659 1.4809 H 1 UNK 0.0621 49 H14 5.3741 -0.5409 -1.8486 H 1 UNK 0.0621 50 H15 3.8819 -3.3533 1.8149 H 1 UNK 0.0618 51 H16 6.3703 -2.7285 -1.5145 H 1 UNK 0.0618 52 H17 5.6246 -4.1344 0.3175 H 1 UNK 0.0618 53 H18 5.8166 3.5641 1.0638 H 1 UNK 0.0694 54 H19 6.9606 2.3967 0.4554 H 1 UNK 0.0694 55 H20 -3.8376 -2.3810 -1.5290 H 1 UNK 0.0621 56 H21 -3.1145 2.5192 0.6991 H 1 UNK 0.0621 57 H22 -2.9098 -0.3956 2.0581 H 1 UNK 0.0621 58 H23 -6.0671 -0.2101 -0.5269 H 1 UNK 0.0621 59 H24 5.9149 2.5147 3.2727 H 1 UNK 0.0262 60 H25 7.5009 3.0359 2.7568 H 1 UNK 0.0262 61 H26 7.0637 1.3467 2.6653 H 1 UNK 0.0262 62 H27 -3.8515 -4.5029 -0.3511 H 1 UNK 0.0618 63 H28 -4.8327 3.9616 1.6253 H 1 UNK 0.0618 64 H29 -2.9234 -2.5175 3.2358 H 1 UNK 0.0618 65 H30 -7.7850 1.2325 0.3989 H 1 UNK 0.0618 66 H31 -3.3941 -4.5710 2.0311 H 1 UNK 0.0618 67 H32 -7.1678 3.3180 1.4751 H 1 UNK 0.0618 @BOND 1 1 12 1 2 1 23 1 3 2 12 2 4 3 8 1 5 3 9 1 6 3 10 1 7 4 21 3 8 5 6 1 9 5 7 1 10 5 11 1 11 5 12 1 12 6 8 1 13 7 9 1 14 10 13 1 15 11 15 ar 16 11 16 ar 17 13 14 1 18 14 17 1 19 14 18 1 20 14 21 1 21 15 19 ar 22 16 20 ar 23 17 24 ar 24 17 26 ar 25 18 25 ar 26 18 27 ar 27 19 22 ar 28 20 22 ar 29 23 28 1 30 24 29 ar 31 25 30 ar 32 26 31 ar 33 27 32 ar 34 29 33 ar 35 30 34 ar 36 31 33 ar 37 32 34 ar 38 3 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 13 46 1 50 13 47 1 51 15 48 1 52 16 49 1 53 19 50 1 54 20 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 24 55 1 59 25 56 1 60 26 57 1 61 27 58 1 62 28 59 1 63 28 60 1 64 28 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 69 33 66 1 70 34 67 1 @MOLECULE FDBD00932 80 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3936 0.5863 0.2147 O.3 1 UNK -0.3391 2 O1 -0.0684 2.7985 -0.4828 O.3 1 UNK -0.3423 3 O2 -2.6273 0.3073 -0.4097 O.3 1 UNK -0.3346 4 O3 -2.9852 -0.5281 1.7760 O.3 1 UNK -0.3381 5 O4 -2.8953 2.7651 -1.5952 O.3 1 UNK -0.3763 6 O5 2.2914 2.5544 1.0529 O.3 1 UNK -0.3864 7 O6 3.9781 -2.1693 -1.4066 O.3 1 UNK -0.3845 8 O7 4.8994 1.5039 1.5227 O.3 1 UNK -0.3855 9 O8 -4.5021 -3.7166 -0.3711 O.3 1 UNK -0.3834 10 O9 -2.0013 -3.9859 0.9775 O.3 1 UNK -0.3864 11 O10 -4.6769 3.4286 0.2550 O.2 1 UNK -0.2978 12 O11 -0.7972 -0.6993 3.4177 O.3 1 UNK -0.3924 13 N 1.3323 -1.0970 -1.9497 N.pl3 1 UNK -0.1049 14 N1 5.9008 -0.1611 -0.6418 N.pl3 1 UNK -0.1049 15 N2 -5.0357 -0.9609 -1.2974 N.4 1 UNK 0.2325 16 N3 0.4382 -2.9783 -0.7533 N.pl3 1 UNK -0.2892 17 N4 -0.2080 -2.5357 -2.8938 N.pl3 1 UNK -0.2892 18 N5 6.8030 -0.5724 1.5462 N.pl3 1 UNK -0.2892 19 N6 8.1743 -0.2516 -0.2459 N.pl3 1 UNK -0.2892 20 C -1.8682 1.3835 0.1096 C.3 1 UNK 0.1501 21 C1 1.7245 0.6485 -0.3060 C.3 1 UNK 0.1293 22 C2 -2.4313 2.7430 -0.2590 C.3 1 UNK 0.1770 23 C3 -0.4854 1.4254 -0.5202 C.3 1 UNK 0.1895 24 C4 2.1447 -0.7465 -0.7712 C.3 1 UNK 0.1727 25 C5 2.6491 1.1951 0.7832 C.3 1 UNK 0.1141 26 C6 3.6194 -0.8039 -1.1786 C.3 1 UNK 0.1337 27 C7 -1.1899 3.6182 -0.0926 C.3 1 UNK 0.0969 28 C8 4.1222 1.1431 0.3777 C.3 1 UNK 0.1228 29 C9 4.5389 -0.2534 -0.0863 C.3 1 UNK 0.1724 30 C10 -3.5901 -0.1630 0.5319 C.3 1 UNK 0.2060 31 C11 -4.4460 -1.3187 -0.0072 C.3 1 UNK 0.0582 32 C12 -3.6294 -2.6132 -0.1185 C.3 1 UNK 0.1305 33 C13 -2.8939 -2.8955 1.1965 C.3 1 UNK 0.1147 34 C14 -2.1188 -1.6623 1.6757 C.3 1 UNK 0.1132 35 C15 -1.1724 4.8945 -0.9184 C.3 1 UNK -0.0354 36 C16 -3.5405 3.1846 0.6470 C.2 1 UNK 0.1570 37 C17 -1.5003 -1.8734 3.0551 C.3 1 UNK 0.0730 38 C18 0.5806 -2.1422 -1.8384 C.cat 1 UNK 0.3769 39 C19 -5.7999 0.2717 -1.1896 C.3 1 UNK -0.0443 40 C20 6.8734 -0.3229 0.1937 C.cat 1 UNK 0.3769 41 H -2.1834 2.4805 -2.1894 H 1 UNK 0.2109 42 H1 1.3575 2.5978 1.3113 H 1 UNK 0.2100 43 H2 3.4080 -2.5424 -2.0970 H 1 UNK 0.2101 44 H3 4.6407 2.3892 1.8232 H 1 UNK 0.2100 45 H4 -4.9827 -3.5655 -1.2000 H 1 UNK 0.2102 46 H5 -2.5032 -4.7589 0.6750 H 1 UNK 0.2100 47 H6 -0.3981 -0.8189 4.2937 H 1 UNK 0.2095 48 H7 -5.6540 -1.7125 -1.6028 H 1 UNK 0.2016 49 H8 -4.2849 -0.8230 -1.9740 H 1 UNK 0.2016 50 H9 0.9493 -2.8071 0.0705 H 1 UNK 0.2546 51 H10 -0.1747 -3.7472 -0.8014 H 1 UNK 0.2546 52 H11 -0.1996 -2.0213 -3.7332 H 1 UNK 0.2546 53 H12 -0.7811 -3.3318 -2.8101 H 1 UNK 0.2546 54 H13 5.9264 -0.6473 1.9880 H 1 UNK 0.2546 55 H14 7.6293 -0.6758 2.0713 H 1 UNK 0.2546 56 H15 8.3639 -0.0774 -1.1961 H 1 UNK 0.2546 57 H16 8.9161 -0.3748 0.3896 H 1 UNK 0.2546 58 H17 -1.8706 1.2148 1.1662 H 1 UNK 0.0682 59 H18 1.7805 1.3031 -1.1505 H 1 UNK 0.0661 60 H19 -0.4851 1.0693 -1.5292 H 1 UNK 0.0938 61 H20 1.9982 -1.4264 0.0419 H 1 UNK 0.0784 62 H21 2.5289 0.5808 1.6510 H 1 UNK 0.0648 63 H22 3.7389 -0.2062 -2.0580 H 1 UNK 0.0667 64 H23 -1.1638 3.9503 0.9242 H 1 UNK 0.0628 65 H24 4.2805 1.8151 -0.4398 H 1 UNK 0.0657 66 H25 4.4846 -0.9119 0.7554 H 1 UNK 0.0784 67 H26 -4.2484 0.6627 0.7043 H 1 UNK 0.0970 68 H27 -5.2385 -1.4959 0.6895 H 1 UNK 0.0928 69 H28 -2.9271 -2.4939 -0.9169 H 1 UNK 0.0679 70 H29 -3.6043 -3.1395 1.9585 H 1 UNK 0.0648 71 H30 -1.3472 -1.4985 0.9528 H 1 UNK 0.0647 72 H31 -1.1968 4.6464 -1.9590 H 1 UNK 0.0256 73 H32 -0.2808 5.4458 -0.7040 H 1 UNK 0.0256 74 H33 -2.0273 5.4895 -0.6735 H 1 UNK 0.0256 75 H34 -3.3375 3.2889 1.6535 H 1 UNK 0.1059 76 H35 -2.2719 -2.0673 3.7706 H 1 UNK 0.0584 77 H36 -0.8316 -2.7084 3.0327 H 1 UNK 0.0584 78 H37 -6.5915 0.1398 -0.4819 H 1 UNK 0.0777 79 H38 -6.2131 0.5199 -2.1449 H 1 UNK 0.0777 80 H39 -5.1573 1.0623 -0.8627 H 1 UNK 0.0777 @BOND 1 1 21 1 2 1 23 1 3 2 23 1 4 2 27 1 5 3 20 1 6 3 30 1 7 4 30 1 8 4 34 1 9 5 22 1 10 6 25 1 11 7 26 1 12 8 28 1 13 9 32 1 14 10 33 1 15 11 36 2 16 12 37 1 17 13 24 1 18 13 38 2 19 14 29 1 20 14 40 2 21 15 31 1 22 15 39 1 23 16 38 1 24 17 38 1 25 18 40 1 26 19 40 1 27 20 22 1 28 20 23 1 29 21 24 1 30 21 25 1 31 22 27 1 32 22 36 1 33 24 26 1 34 25 28 1 35 26 29 1 36 27 35 1 37 28 29 1 38 30 31 1 39 31 32 1 40 32 33 1 41 33 34 1 42 34 37 1 43 5 41 1 44 6 42 1 45 7 43 1 46 8 44 1 47 9 45 1 48 10 46 1 49 12 47 1 50 15 48 1 51 15 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 17 53 1 56 18 54 1 57 18 55 1 58 19 56 1 59 19 57 1 60 20 58 1 61 21 59 1 62 23 60 1 63 24 61 1 64 25 62 1 65 26 63 1 66 27 64 1 67 28 65 1 68 29 66 1 69 30 67 1 70 31 68 1 71 32 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 77 36 75 1 78 37 76 1 79 37 77 1 80 39 78 1 81 39 79 1 82 39 80 1 @MOLECULE FDBD00933 88 88 0 0 0 SMALL USER_CHARGES @ATOM 1 O 6.0699 -0.2209 -0.7478 O.3 1 UNK -0.4601 2 O1 8.5192 -2.6830 0.7102 O.3 1 UNK -0.4599 3 O2 4.1683 1.0657 -0.9117 O.2 1 UNK -0.2504 4 O3 10.6004 -2.0516 0.0905 O.2 1 UNK -0.2487 5 O4 10.5923 -6.2016 -2.0955 O.2 1 UNK -0.2795 6 N 11.2997 -4.4773 -0.7988 N.am 1 UNK -0.3050 7 C 5.9947 -1.3493 0.1347 C.3 1 UNK 0.1193 8 C1 4.5037 -0.9990 0.4283 C.3 1 UNK 0.0934 9 C2 6.8337 -1.0694 1.3963 C.3 1 UNK 0.0223 10 C3 3.6028 -2.0118 -0.3021 C.3 1 UNK -0.0366 11 C4 8.3228 -1.3124 1.0889 C.3 1 UNK 0.1065 12 C5 4.8269 0.1232 -0.5041 C.2 1 UNK 0.3141 13 C6 9.1556 -0.9723 2.3413 C.3 1 UNK -0.0155 14 C7 2.1270 -1.6211 -0.1028 C.3 1 UNK -0.0522 15 C8 9.3894 0.5478 2.4140 C.3 1 UNK -0.0497 16 C9 1.2283 -2.6399 -0.8269 C.3 1 UNK -0.0530 17 C10 10.3485 0.9704 1.2857 C.3 1 UNK -0.0529 18 C11 10.6830 2.4659 1.4292 C.3 1 UNK -0.0531 19 C12 -0.2494 -2.2772 -0.5927 C.3 1 UNK -0.0533 20 C13 11.7376 2.8528 0.3766 C.3 1 UNK -0.0531 21 C14 9.7461 -2.9142 0.2274 C.2 1 UNK 0.3279 22 C15 10.0062 -4.3443 -0.1508 C.3 1 UNK 0.1204 23 C16 12.1697 4.3135 0.5981 C.3 1 UNK -0.0531 24 C17 -1.1471 -3.2968 -1.3177 C.3 1 UNK -0.0559 25 C18 9.9567 -5.2229 1.1144 C.3 1 UNK -0.0218 26 C19 13.2950 4.6684 -0.3906 C.3 1 UNK -0.0531 27 C20 9.7020 -6.6933 0.7327 C.3 1 UNK -0.0445 28 C21 13.7644 6.1117 -0.1321 C.3 1 UNK -0.0531 29 C22 -2.6258 -2.9332 -1.0886 C.3 1 UNK -0.0653 30 C23 14.9217 6.4531 -1.0884 C.3 1 UNK -0.0533 31 C24 8.3027 -6.8357 0.1042 C.3 1 UNK -0.0626 32 C25 9.7855 -7.5697 1.9956 C.3 1 UNK -0.0626 33 C26 15.4061 7.8885 -0.8130 C.3 1 UNK -0.0559 34 C27 11.4684 -5.4329 -1.7332 C.2 1 UNK 0.2006 35 C28 16.5807 8.2232 -1.7508 C.3 1 UNK -0.0653 36 H 12.0425 -3.8775 -0.5584 H 1 UNK 0.1492 37 H1 6.2889 -2.3267 -0.1864 H 1 UNK 0.0743 38 H2 4.0613 -0.9000 1.3975 H 1 UNK 0.0450 39 H3 6.5213 -1.7225 2.1842 H 1 UNK 0.0337 40 H4 6.6939 -0.0525 1.6983 H 1 UNK 0.0337 41 H5 3.7699 -2.9906 0.0967 H 1 UNK 0.0274 42 H6 3.8353 -2.0084 -1.3465 H 1 UNK 0.0274 43 H7 8.6371 -0.6881 0.2788 H 1 UNK 0.0735 44 H8 10.0988 -1.4748 2.2881 H 1 UNK 0.0301 45 H9 8.6266 -1.2910 3.2151 H 1 UNK 0.0301 46 H10 1.9581 -0.6449 -0.5069 H 1 UNK 0.0266 47 H11 1.8952 -1.6177 0.9418 H 1 UNK 0.0266 48 H12 9.8196 0.7983 3.3612 H 1 UNK 0.0266 49 H13 8.4564 1.0595 2.3015 H 1 UNK 0.0266 50 H14 1.4200 -3.6204 -0.4439 H 1 UNK 0.0265 51 H15 1.4389 -2.6196 -1.8758 H 1 UNK 0.0265 52 H16 9.8820 0.7987 0.3382 H 1 UNK 0.0265 53 H17 11.2490 0.3960 1.3495 H 1 UNK 0.0265 54 H18 11.0699 2.6535 2.4090 H 1 UNK 0.0265 55 H19 9.7974 3.0478 1.2811 H 1 UNK 0.0265 56 H20 -0.4414 -1.2967 -0.9756 H 1 UNK 0.0265 57 H21 -0.4605 -2.2971 0.4561 H 1 UNK 0.0265 58 H22 11.3192 2.7489 -0.6027 H 1 UNK 0.0265 59 H23 12.5882 2.2105 0.4703 H 1 UNK 0.0265 60 H24 9.2528 -4.6638 -0.8401 H 1 UNK 0.0614 61 H25 12.5242 4.4330 1.6006 H 1 UNK 0.0265 62 H26 11.3341 4.9621 0.4370 H 1 UNK 0.0265 63 H27 -0.9570 -4.2768 -0.9324 H 1 UNK 0.0263 64 H28 -0.9335 -3.2780 -2.3660 H 1 UNK 0.0263 65 H29 9.1674 -4.8814 1.7510 H 1 UNK 0.0291 66 H30 10.8946 -5.1526 1.6247 H 1 UNK 0.0291 67 H31 12.9293 4.5858 -1.3928 H 1 UNK 0.0265 68 H32 14.1158 3.9954 -0.2555 H 1 UNK 0.0265 69 H33 10.4404 -7.0073 0.0249 H 1 UNK 0.0296 70 H34 14.0994 6.2021 0.8801 H 1 UNK 0.0265 71 H35 12.9515 6.7870 -0.3000 H 1 UNK 0.0265 72 H36 -2.8394 -2.9520 -0.0403 H 1 UNK 0.0230 73 H37 -3.2495 -3.6417 -1.5925 H 1 UNK 0.0230 74 H38 -2.8159 -1.9532 -1.4738 H 1 UNK 0.0230 75 H39 14.5823 6.3789 -2.1004 H 1 UNK 0.0265 76 H40 15.7283 5.7676 -0.9325 H 1 UNK 0.0265 77 H41 7.5614 -6.5225 0.8094 H 1 UNK 0.0232 78 H42 8.1332 -7.8584 -0.1609 H 1 UNK 0.0232 79 H43 8.2416 -6.2251 -0.7724 H 1 UNK 0.0232 80 H44 9.0454 -7.2518 2.6999 H 1 UNK 0.0232 81 H45 10.7577 -7.4744 2.4323 H 1 UNK 0.0232 82 H46 9.6115 -8.5921 1.7324 H 1 UNK 0.0232 83 H47 15.7284 7.9670 0.2043 H 1 UNK 0.0263 84 H48 14.6041 8.5750 -0.9873 H 1 UNK 0.0263 85 H49 12.3988 -5.5207 -2.1711 H 1 UNK 0.1251 86 H50 17.3829 7.5368 -1.5767 H 1 UNK 0.0230 87 H51 16.9169 9.2208 -1.5593 H 1 UNK 0.0230 88 H52 16.2585 8.1446 -2.7681 H 1 UNK 0.0230 @BOND 1 7 1 1 2 1 12 1 3 21 2 1 4 12 3 2 5 21 4 2 6 34 5 2 7 6 34 am 8 7 8 1 9 9 7 1 10 8 10 1 11 8 12 1 12 10 14 1 13 2 11 1 14 11 9 1 15 11 13 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 19 1 20 17 18 1 21 18 20 1 22 19 24 1 23 20 23 1 24 22 6 1 25 22 21 1 26 22 25 1 27 23 26 1 28 24 29 1 29 25 27 1 30 26 28 1 31 27 31 1 32 27 32 1 33 28 30 1 34 30 33 1 35 33 35 1 36 6 36 1 37 7 37 1 38 8 38 1 39 9 39 1 40 9 40 1 41 10 41 1 42 10 42 1 43 11 43 1 44 13 44 1 45 13 45 1 46 14 46 1 47 14 47 1 48 15 48 1 49 15 49 1 50 16 50 1 51 16 51 1 52 17 52 1 53 17 53 1 54 18 54 1 55 18 55 1 56 19 56 1 57 19 57 1 58 20 58 1 59 20 59 1 60 22 60 1 61 23 61 1 62 23 62 1 63 24 63 1 64 24 64 1 65 25 65 1 66 25 66 1 67 26 67 1 68 26 68 1 69 27 69 1 70 28 70 1 71 28 71 1 72 29 72 1 73 29 73 1 74 29 74 1 75 30 75 1 76 30 76 1 77 31 77 1 78 31 78 1 79 31 79 1 80 32 80 1 81 32 81 1 82 32 82 1 83 33 83 1 84 33 84 1 85 34 85 1 86 35 86 1 87 35 87 1 88 35 88 1 @MOLECULE FDBD00934 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7175 -3.2764 -0.4311 O.3 1 UNK -0.3738 2 N 0.7825 1.2807 -0.0067 N.3 1 UNK -0.2571 3 N1 4.0124 1.2558 0.5281 N.4 1 UNK 0.2342 4 N2 -1.1387 -0.0767 -0.3741 N.4 1 UNK -0.1585 5 N3 -1.5088 1.9358 0.4940 N.4 1 UNK -0.2828 6 C 1.3860 1.8580 -1.2111 C.3 1 UNK 0.0238 7 C1 1.6254 0.9003 1.1303 C.3 1 UNK 0.0588 8 C2 2.5871 2.7557 -0.9195 C.3 1 UNK 0.0034 9 C3 2.9532 0.2576 0.7182 C.3 1 UNK -0.0158 10 C4 3.8971 1.9854 -0.7393 C.3 1 UNK -0.0306 11 C5 -0.5870 1.1011 0.0570 C.3 1 UNK 0.3557 12 C6 -2.4971 0.0048 -0.2049 C.3 1 UNK 0.2341 13 C7 -0.4259 -1.2133 -0.9156 C.3 1 UNK 0.1775 14 C8 -2.7029 1.2700 0.3382 C.3 1 UNK 0.1172 15 C9 5.3297 0.6155 0.6047 C.3 1 UNK -0.0430 16 C10 -0.0094 -2.2072 0.1602 C.3 1 UNK 0.1070 17 C11 -3.5319 -0.8921 -0.4723 C.3 1 UNK 0.0119 18 C12 -4.0124 1.6814 0.6390 C.3 1 UNK -0.0317 19 C13 -4.8288 -0.4662 -0.1669 C.3 1 UNK -0.0554 20 C14 -5.0668 0.7973 0.3789 C.3 1 UNK -0.0594 21 C15 1.1262 -4.2292 0.5409 C.3 1 UNK 0.0451 22 C16 1.8924 -5.3384 -0.1477 C.3 1 UNK -0.0416 23 H 3.9046 1.9375 1.2791 H 1 UNK 0.2031 24 H1 -1.3722 2.8416 0.8546 H 1 UNK 0.1731 25 H2 0.6435 2.4392 -1.7169 H 1 UNK 0.0468 26 H3 1.7392 1.0433 -1.8081 H 1 UNK 0.0468 27 H4 1.0844 0.2023 1.7345 H 1 UNK 0.0519 28 H5 1.8619 1.7986 1.6613 H 1 UNK 0.0519 29 H6 2.3902 3.3033 -0.0216 H 1 UNK 0.0332 30 H7 2.7135 3.3965 -1.7670 H 1 UNK 0.0332 31 H8 3.2571 -0.4272 1.4821 H 1 UNK 0.0830 32 H9 2.8016 -0.2447 -0.2144 H 1 UNK 0.0830 33 H10 3.9806 1.2791 -1.5387 H 1 UNK 0.0815 34 H11 4.6786 2.7163 -0.7383 H 1 UNK 0.0815 35 H12 0.4520 -0.8612 -1.4158 H 1 UNK 0.1056 36 H13 -1.0856 -1.7202 -1.5885 H 1 UNK 0.1056 37 H14 5.4272 -0.0958 -0.1886 H 1 UNK 0.0777 38 H15 5.4294 0.1161 1.5458 H 1 UNK 0.0777 39 H16 6.0936 1.3591 0.5129 H 1 UNK 0.0777 40 H17 0.6080 -1.7132 0.8811 H 1 UNK 0.0623 41 H18 -0.8827 -2.5956 0.6411 H 1 UNK 0.0623 42 H19 -3.3494 -1.8243 -0.8757 H 1 UNK 0.0684 43 H20 -4.1930 2.6139 1.0425 H 1 UNK 0.0640 44 H21 -5.6248 -1.0974 -0.3483 H 1 UNK 0.0620 45 H22 -6.0347 1.0837 0.5938 H 1 UNK 0.0618 46 H23 0.2650 -4.6368 1.0279 H 1 UNK 0.0557 47 H24 1.7511 -3.7567 1.2697 H 1 UNK 0.0557 48 H25 1.2637 -5.8077 -0.8753 H 1 UNK 0.0252 49 H26 2.2007 -6.0623 0.5774 H 1 UNK 0.0252 50 H27 2.7543 -4.9292 -0.6319 H 1 UNK 0.0252 @BOND 1 1 16 1 2 1 21 1 3 2 6 1 4 2 7 1 5 2 11 1 6 3 9 1 7 3 10 1 8 3 15 1 9 4 11 1 10 4 12 1 11 4 13 1 12 5 11 1 13 5 14 1 14 6 8 1 15 7 9 1 16 8 10 1 17 12 14 1 18 12 17 1 19 13 16 1 20 14 18 1 21 17 19 1 22 18 20 1 23 19 20 1 24 21 22 1 25 3 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1 @MOLECULE FDBD00935 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0773 1.8281 0.2928 O.3 1 UNK -0.4641 2 O1 -3.8461 0.6046 1.0832 O.2 1 UNK -0.2505 3 N 2.7110 -0.7151 0.4821 N.4 1 UNK -0.1878 4 N1 3.9011 0.9564 -0.3677 N.4 1 UNK -0.3093 5 C -0.4831 0.1312 0.1415 C.3 1 UNK 0.0157 6 C1 -1.8570 -0.5212 0.2559 C.3 1 UNK 0.0626 7 C2 0.5350 -0.5651 -0.7440 C.3 1 UNK 0.0406 8 C3 -0.8200 1.5317 -0.3238 C.3 1 UNK 0.0965 9 C4 -2.3913 -1.1849 -1.0049 C.3 1 UNK -0.0426 10 C5 -2.7213 0.6636 0.6100 C.2 1 UNK 0.3106 11 C6 1.9334 -0.1059 -0.4379 C.3 1 UNK 0.2013 12 C7 -3.8293 -1.6450 -0.8317 C.3 1 UNK -0.0645 13 C8 2.6612 0.9138 -0.9546 C.3 1 UNK 0.0736 14 C9 3.8984 -0.0373 0.4929 C.3 1 UNK 0.2453 15 C10 2.3852 -1.8550 1.3061 C.3 1 UNK 0.1421 16 H 4.6312 1.5910 -0.5508 H 1 UNK 0.1705 17 H1 0.0359 0.0867 1.0762 H 1 UNK 0.0347 18 H2 -1.8328 -1.3319 0.9538 H 1 UNK 0.0417 19 H3 0.3131 -0.3468 -1.7677 H 1 UNK 0.0377 20 H4 0.4781 -1.6175 -0.5593 H 1 UNK 0.0377 21 H5 -0.0706 2.2256 -0.0047 H 1 UNK 0.0700 22 H6 -0.8659 1.6033 -1.3904 H 1 UNK 0.0700 23 H7 -1.7812 -2.0332 -1.2354 H 1 UNK 0.0271 24 H8 -2.3641 -0.4663 -1.7973 H 1 UNK 0.0271 25 H9 -3.8806 -2.3658 -0.0426 H 1 UNK 0.0230 26 H10 -4.1741 -2.0882 -1.7425 H 1 UNK 0.0230 27 H11 -4.4457 -0.8050 -0.5881 H 1 UNK 0.0230 28 H12 2.3307 1.5645 -1.6842 H 1 UNK 0.0872 29 H13 4.6958 -0.2768 1.1027 H 1 UNK 0.1598 30 H14 1.3898 -2.1807 1.0869 H 1 UNK 0.0994 31 H15 2.4513 -1.5797 2.3380 H 1 UNK 0.0994 32 H16 3.0730 -2.6493 1.1041 H 1 UNK 0.0994 @BOND 1 1 8 1 2 1 10 1 3 2 10 2 4 3 11 1 5 3 14 1 6 3 15 1 7 4 13 1 8 4 14 1 9 5 6 1 10 5 7 1 11 5 8 1 12 6 9 1 13 6 10 1 14 7 11 1 15 9 12 1 16 11 13 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 12 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBD00936 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1131 -0.3568 0.0005 O.3 1 UNK -0.4614 2 O1 -1.7062 1.9089 0.0000 O.2 1 UNK -0.2450 3 N 4.1634 -0.7318 -0.0010 N.pl3 1 UNK -0.3580 4 C 0.1082 0.3619 0.0009 C.ar 1 UNK 0.0591 5 C1 1.0960 1.3466 -0.0001 C.ar 1 UNK -0.0460 6 C2 0.4669 -0.9861 0.0012 C.ar 1 UNK -0.0460 7 C3 2.8017 -0.3646 -0.0004 C.ar 1 UNK 0.0246 8 C4 2.4427 0.9834 -0.0008 C.ar 1 UNK -0.0403 9 C5 1.8137 -1.3494 0.0006 C.ar 1 UNK -0.0403 10 C6 -1.2959 0.7406 0.0008 C.2 1 UNK 0.3392 11 C7 -3.5238 -0.1131 -0.0009 C.3 1 UNK 0.0900 12 C8 -4.2535 -1.4395 -0.0009 C.3 1 UNK -0.0306 13 H 4.8607 -0.0368 -0.0017 H 1 UNK 0.1423 14 H1 4.4167 -1.6832 -0.0007 H 1 UNK 0.1423 15 H2 0.8305 2.3439 -0.0003 H 1 UNK 0.0626 16 H3 -0.2641 -1.7146 0.0019 H 1 UNK 0.0626 17 H4 3.1736 1.7120 -0.0016 H 1 UNK 0.0636 18 H5 2.0792 -2.3467 0.0009 H 1 UNK 0.0636 19 H6 -3.7908 0.4432 -0.8751 H 1 UNK 0.0695 20 H7 -3.7944 0.4482 0.8690 H 1 UNK 0.0695 21 H8 -3.9799 -1.9971 -0.8722 H 1 UNK 0.0262 22 H9 -5.3093 -1.2658 -0.0056 H 1 UNK 0.0262 23 H10 -3.9870 -1.9932 0.8751 H 1 UNK 0.0262 @BOND 1 1 10 1 2 1 11 1 3 2 10 2 4 3 7 1 5 4 5 ar 6 4 6 ar 7 4 10 1 8 5 8 ar 9 6 9 ar 10 7 8 ar 11 7 9 ar 12 11 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 9 18 1 19 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD00937 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5851 -2.8603 -0.7778 O.3 1 UNK -0.4950 2 N 1.0285 -0.0521 0.6669 N.pl3 1 UNK -0.3395 3 N1 5.4330 1.4442 -1.7003 N.4 1 UNK 0.2185 4 N2 -0.6563 2.1552 0.5203 N.ar 1 UNK -0.2531 5 C 1.9458 -1.1688 0.7589 C.3 1 UNK 0.0181 6 C1 3.3965 -0.6686 0.7311 C.3 1 UNK -0.0300 7 C2 3.7125 0.1505 -0.5265 C.3 1 UNK -0.0110 8 C3 1.6566 -1.9312 2.0478 C.3 1 UNK -0.0467 9 C4 -0.2918 -0.1773 0.2736 C.ar 1 UNK 0.0571 10 C5 5.1435 0.6856 -0.4890 C.3 1 UNK -0.0353 11 C6 -1.1455 0.9423 0.2000 C.ar 1 UNK 0.0919 12 C7 -0.7991 -1.4537 -0.0613 C.ar 1 UNK 0.0030 13 C8 -2.4847 0.7633 -0.2056 C.ar 1 UNK 0.0056 14 C9 -2.1192 -1.6228 -0.4600 C.ar 1 UNK 0.1225 15 C10 -2.9620 -0.5173 -0.5326 C.ar 1 UNK -0.0107 16 C11 -3.3113 1.8931 -0.2698 C.ar 1 UNK -0.0510 17 C12 -2.8100 3.1442 0.0596 C.ar 1 UNK -0.0430 18 C13 -1.4870 3.2201 0.4452 C.ar 1 UNK 0.0283 19 C14 -1.6646 -3.9466 -0.6804 C.3 1 UNK 0.0788 20 H 1.3627 0.8450 0.8968 H 1 UNK 0.1464 21 H1 6.3901 1.7947 -1.6614 H 1 UNK 0.1994 22 H2 4.7860 2.2294 -1.7725 H 1 UNK 0.1994 23 H3 5.3254 0.8391 -2.5143 H 1 UNK 0.1994 24 H4 1.8120 -1.8229 -0.0773 H 1 UNK 0.0495 25 H5 4.0515 -1.5141 0.7632 H 1 UNK 0.0285 26 H6 3.5360 -0.0298 1.5781 H 1 UNK 0.0285 27 H7 3.0327 0.9746 -0.5868 H 1 UNK 0.0317 28 H8 3.6095 -0.4852 -1.3810 H 1 UNK 0.0317 29 H9 1.7898 -1.2790 2.8855 H 1 UNK 0.0247 30 H10 2.3286 -2.7598 2.1305 H 1 UNK 0.0247 31 H11 0.6486 -2.2897 2.0316 H 1 UNK 0.0247 32 H12 5.2597 1.3229 0.3626 H 1 UNK 0.0813 33 H13 5.8217 -0.1396 -0.4251 H 1 UNK 0.0813 34 H14 -0.1770 -2.2754 -0.0086 H 1 UNK 0.0673 35 H15 -3.9432 -0.6389 -0.8283 H 1 UNK 0.0661 36 H16 -4.2958 1.7942 -0.5630 H 1 UNK 0.0625 37 H17 -3.4044 3.9868 0.0178 H 1 UNK 0.0633 38 H18 -1.1076 4.1476 0.6917 H 1 UNK 0.0830 39 H19 -2.1559 -4.8562 -0.9561 H 1 UNK 0.0660 40 H20 -1.3094 -4.0240 0.3260 H 1 UNK 0.0660 41 H21 -0.8383 -3.7740 -1.3380 H 1 UNK 0.0660 @BOND 1 1 14 1 2 1 19 1 3 2 5 1 4 2 9 1 5 3 10 1 6 4 11 ar 7 4 18 ar 8 5 6 1 9 5 8 1 10 6 7 1 11 7 10 1 12 9 11 ar 13 9 12 ar 14 11 13 ar 15 12 14 ar 16 13 15 ar 17 13 16 ar 18 14 15 ar 19 16 17 ar 20 17 18 ar 21 2 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 8 31 1 33 10 32 1 34 10 33 1 35 12 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 @MOLECULE FDBD00938 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2719 -4.0395 0.6410 O.3 1 UNK -0.3912 2 O1 -5.1239 -0.8460 2.1270 O.3 1 UNK -0.3875 3 O2 8.7075 0.9888 0.8115 O.co2 1 UNK -0.5498 4 O3 7.3975 2.1192 -0.6621 O.co2 1 UNK -0.5498 5 C -0.3122 -1.0933 -1.2488 C.3 1 UNK -0.0255 6 C1 0.8322 -2.0918 -1.4447 C.3 1 UNK -0.0313 7 C2 -1.1472 -1.7307 -0.1290 C.3 1 UNK 0.0066 8 C3 0.2270 -3.4695 -1.1693 C.3 1 UNK -0.0229 9 C4 -1.1347 -3.2165 -0.5072 C.3 1 UNK 0.0620 10 C5 0.3687 0.2259 -0.8948 C.3 1 UNK -0.0280 11 C6 1.8940 -1.6711 -0.4220 C.3 1 UNK -0.0285 12 C7 1.6757 -0.1919 -0.2806 C.2 1 UNK -0.0729 13 C8 -2.5291 -1.1690 -0.0350 C.2 1 UNK -0.0797 14 C9 2.5352 0.6467 0.3081 C.2 1 UNK -0.0847 15 C10 -3.0350 -0.6134 1.0759 C.2 1 UNK -0.0592 16 C11 3.8426 0.2226 0.9115 C.3 1 UNK -0.0342 17 C12 -4.4265 -0.0482 1.1700 C.3 1 UNK 0.0768 18 C13 5.0170 0.9678 0.2694 C.3 1 UNK -0.0445 19 C14 -4.4360 1.4376 1.6132 C.3 1 UNK -0.0034 20 C15 6.3613 0.5637 0.8682 C.3 1 UNK -0.0129 21 C16 -3.5921 2.3544 0.6989 C.3 1 UNK 0.0143 22 C17 -5.8641 1.9832 1.7607 C.3 1 UNK -0.0589 23 C18 7.5159 1.3114 0.2500 C.2 1 UNK 0.0418 24 C19 -4.0778 2.4082 -0.6882 C.1 1 UNK -0.1021 25 C20 -4.4714 2.4515 -1.8220 C.1 1 UNK -0.1056 26 C21 -4.9526 2.5000 -3.2016 C.3 1 UNK -0.0026 27 H -2.1336 -3.8756 1.0552 H 1 UNK 0.2098 28 H1 -5.1139 -1.7736 1.8434 H 1 UNK 0.2102 29 H2 -0.9583 -0.8916 -2.0776 H 1 UNK 0.0313 30 H3 1.2807 -2.1176 -2.4158 H 1 UNK 0.0308 31 H4 -0.7494 -1.5405 0.8459 H 1 UNK 0.0371 32 H5 0.8605 -4.0280 -0.5123 H 1 UNK 0.0293 33 H6 0.1221 -4.0358 -2.0710 H 1 UNK 0.0293 34 H7 -1.9507 -3.4506 -1.1585 H 1 UNK 0.0599 35 H8 -0.2198 0.7817 -0.1951 H 1 UNK 0.0313 36 H9 0.4984 0.8631 -1.7445 H 1 UNK 0.0313 37 H10 2.8787 -1.8797 -0.7849 H 1 UNK 0.0313 38 H11 1.8101 -2.1960 0.5066 H 1 UNK 0.0313 39 H12 -3.1289 -1.2111 -0.8737 H 1 UNK 0.0573 40 H13 2.2842 1.6468 0.3501 H 1 UNK 0.0572 41 H14 -2.4353 -0.5710 1.9147 H 1 UNK 0.0595 42 H15 3.9719 -0.8288 0.7605 H 1 UNK 0.0307 43 H16 3.8247 0.4544 1.9559 H 1 UNK 0.0307 44 H17 -4.8904 -0.0740 0.2062 H 1 UNK 0.0640 45 H18 4.8780 2.0186 0.4154 H 1 UNK 0.0272 46 H19 5.0342 0.7147 -0.7701 H 1 UNK 0.0272 47 H20 -3.9704 1.4497 2.5765 H 1 UNK 0.0335 48 H21 6.5067 -0.4844 0.7095 H 1 UNK 0.0325 49 H22 6.3387 0.8038 1.9107 H 1 UNK 0.0325 50 H23 -2.5857 1.9912 0.6913 H 1 UNK 0.0401 51 H24 -3.6632 3.3456 1.0956 H 1 UNK 0.0401 52 H25 -6.3477 1.9793 0.8063 H 1 UNK 0.0234 53 H26 -5.8264 2.9840 2.1374 H 1 UNK 0.0234 54 H27 -6.4130 1.3664 2.4412 H 1 UNK 0.0234 55 H28 -6.0043 2.3037 -3.2196 H 1 UNK 0.0362 56 H29 -4.4419 1.7615 -3.7836 H 1 UNK 0.0362 57 H30 -4.7638 3.4703 -3.6113 H 1 UNK 0.0362 @BOND 1 1 9 1 2 2 17 1 3 3 23 ar 4 4 23 ar 5 5 6 1 6 5 7 1 7 5 10 1 8 6 8 1 9 6 11 1 10 7 9 1 11 7 13 1 12 8 9 1 13 10 12 1 14 11 12 1 15 12 14 2 16 13 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 24 25 3 27 25 26 1 28 1 27 1 29 2 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 22 52 1 54 22 53 1 55 22 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @MOLECULE FDBD00939 96 101 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1679 -3.0195 0.5414 O.3 1 UNK -0.3753 2 O1 -2.3197 -0.4163 0.4800 O.3 1 UNK -0.4585 3 O2 2.9589 -3.3833 0.2473 O.3 1 UNK -0.4677 4 O3 1.1108 -3.7456 -1.0906 O.2 1 UNK -0.2504 5 O4 -3.0904 0.2195 2.5538 O.2 1 UNK -0.2505 6 O5 -5.7607 1.2555 -2.6413 O.3 1 UNK -0.3771 7 O6 -8.1257 0.2094 1.3896 O.3 1 UNK -0.3771 8 O7 -8.1522 0.9628 -1.2754 O.3 1 UNK -0.3746 9 N 2.3505 2.0702 -0.0274 N.4 1 UNK 0.2416 10 N1 5.2412 -0.1350 -0.9973 N.4 1 UNK 0.2357 11 C 1.9166 -0.7946 0.5790 C.3 1 UNK -0.0125 12 C1 1.2624 0.3252 1.4113 C.3 1 UNK 0.0065 13 C2 2.1772 -0.2946 -0.8560 C.3 1 UNK -0.0003 14 C3 1.0576 -2.0751 0.6475 C.3 1 UNK 0.0894 15 C4 2.9559 1.0308 -0.9056 C.3 1 UNK 0.0234 16 C5 2.1118 1.6032 1.3468 C.3 1 UNK -0.0281 17 C6 -0.1900 0.5820 0.9809 C.3 1 UNK -0.0052 18 C7 -0.4041 -1.8455 0.2424 C.3 1 UNK 0.1082 19 C8 -1.0312 -0.6916 1.0302 C.3 1 UNK 0.1303 20 C9 4.4293 0.9043 -0.6407 C.3 1 UNK 0.0249 21 C10 3.1594 3.3144 -0.0389 C.3 1 UNK -0.0309 22 C11 4.6187 3.1496 0.4538 C.3 1 UNK -0.0039 23 C12 5.2095 1.8759 -0.0465 C.3 1 UNK 0.0200 24 C13 1.6828 -3.1628 -0.1794 C.2 1 UNK 0.3129 25 C14 6.5464 1.3957 -0.0118 C.3 1 UNK 0.0103 26 C15 6.5384 0.1330 -0.6137 C.3 1 UNK -0.0188 27 C16 -2.3738 -3.0477 -0.2027 C.3 1 UNK 0.0370 28 C17 7.7670 1.9082 0.4715 C.3 1 UNK -0.0446 29 C18 -3.2542 0.0338 1.3580 C.2 1 UNK 0.3107 30 C19 7.6959 -0.6403 -0.7566 C.3 1 UNK -0.0094 31 C20 8.9312 1.1439 0.3355 C.3 1 UNK -0.0524 32 C21 3.6758 -4.4016 -0.4579 C.3 1 UNK 0.0817 33 C22 8.8940 -0.1104 -0.2696 C.3 1 UNK -0.0480 34 C23 -4.5440 0.2800 0.6648 C.3 1 UNK 0.0613 35 C24 -5.7465 0.1305 1.3554 C.3 1 UNK -0.0111 36 C25 -4.5533 0.6583 -0.6778 C.3 1 UNK -0.0111 37 C26 -5.7651 0.8870 -1.3297 C.3 1 UNK 0.0876 38 C27 -6.9583 0.3592 0.7036 C.3 1 UNK 0.0876 39 C28 -6.9676 0.7374 -0.6389 C.3 1 UNK 0.1104 40 C29 -4.4889 1.3861 -3.2734 C.3 1 UNK 0.0369 41 C30 -8.6359 1.3603 2.0599 C.3 1 UNK 0.0369 42 C31 -8.7619 -0.1524 -1.9213 C.3 1 UNK 0.0370 43 H 1.4317 2.2763 -0.4195 H 1 UNK 0.2038 44 H1 5.2062 -0.2604 -2.0090 H 1 UNK 0.2021 45 H2 4.9220 -0.9860 -0.5344 H 1 UNK 0.2021 46 H3 2.8713 -1.0548 0.9861 H 1 UNK 0.0316 47 H4 1.2242 0.0029 2.4309 H 1 UNK 0.0357 48 H5 1.2350 -0.1535 -1.3430 H 1 UNK 0.0325 49 H6 2.7769 -1.0334 -1.3454 H 1 UNK 0.0325 50 H7 1.0339 -2.3801 1.6729 H 1 UNK 0.0443 51 H8 2.8692 1.3473 -1.9240 H 1 UNK 0.0908 52 H9 1.6049 2.3762 1.8857 H 1 UNK 0.0817 53 H10 3.0651 1.3740 1.7754 H 1 UNK 0.0817 54 H11 -0.1927 0.9600 -0.0201 H 1 UNK 0.0306 55 H12 -0.6177 1.2889 1.6608 H 1 UNK 0.0306 56 H13 -0.4147 -1.6169 -0.8028 H 1 UNK 0.0641 57 H14 -1.0949 -0.9922 2.0551 H 1 UNK 0.0760 58 H15 3.3723 0.7430 -0.5998 H 1 UNK 0.0910 59 H16 2.6752 4.0312 0.5908 H 1 UNK 0.0815 60 H17 3.2215 3.6219 -1.0619 H 1 UNK 0.0815 61 H18 4.6284 3.1436 1.5237 H 1 UNK 0.0322 62 H19 5.1999 3.9660 0.0788 H 1 UNK 0.0322 63 H20 5.3195 2.8722 0.3279 H 1 UNK 0.0364 64 H21 6.8996 2.2785 0.4789 H 1 UNK 0.0360 65 H22 7.1272 -0.7177 -0.8868 H 1 UNK 0.0853 66 H23 -2.9223 -3.9336 0.0405 H 1 UNK 0.0524 67 H24 -2.1477 -3.0440 -1.2485 H 1 UNK 0.0524 68 H25 -2.9617 -2.1868 0.0381 H 1 UNK 0.0524 69 H26 7.6357 2.0940 1.5170 H 1 UNK 0.0270 70 H27 7.9485 2.7601 -0.1499 H 1 UNK 0.0270 71 H28 7.8297 -0.8256 -1.8019 H 1 UNK 0.0320 72 H29 7.5186 -1.5072 -0.1550 H 1 UNK 0.0320 73 H30 9.3158 0.9952 1.3229 H 1 UNK 0.0265 74 H31 9.5157 1.7212 -0.3501 H 1 UNK 0.0265 75 H32 4.6596 -4.4945 -0.0475 H 1 UNK 0.0661 76 H33 3.7444 -4.1380 -1.4926 H 1 UNK 0.0661 77 H34 3.1594 -5.3337 -0.3608 H 1 UNK 0.0661 78 H35 9.5672 -0.0674 -1.1001 H 1 UNK 0.0267 79 H36 9.1301 -0.7689 0.5400 H 1 UNK 0.0267 80 H37 -4.4370 1.3061 0.9487 H 1 UNK 0.0415 81 H38 -5.7111 0.8034 2.1866 H 1 UNK 0.0299 82 H39 -5.7774 -0.9170 1.5715 H 1 UNK 0.0299 83 H40 -4.0520 -0.1159 -1.2203 H 1 UNK 0.0299 84 H41 -4.0952 1.6252 -0.6640 H 1 UNK 0.0299 85 H42 -6.8321 0.9656 -1.3166 H 1 UNK 0.0623 86 H43 -7.5007 0.6499 -0.1718 H 1 UNK 0.0623 87 H44 -6.9652 -0.2800 -0.9703 H 1 UNK 0.0648 88 H45 -4.6260 1.6779 -4.2937 H 1 UNK 0.0524 89 H46 -3.9744 0.4486 -3.2366 H 1 UNK 0.0524 90 H47 -3.9122 2.1297 -2.7641 H 1 UNK 0.0524 91 H48 -9.5499 1.1082 2.5559 H 1 UNK 0.0524 92 H49 -8.8195 2.1364 1.3465 H 1 UNK 0.0524 93 H50 -7.9211 1.6997 2.7801 H 1 UNK 0.0524 94 H51 -9.6783 0.1575 -2.3786 H 1 UNK 0.0524 95 H52 -8.9639 -0.9160 -1.1995 H 1 UNK 0.0524 96 H53 -8.1011 -0.5357 -2.6705 H 1 UNK 0.0524 @BOND 1 1 18 1 2 1 27 1 3 2 19 1 4 2 29 1 5 3 24 1 6 3 32 1 7 4 24 2 8 5 29 2 9 6 37 1 10 6 40 1 11 7 38 1 12 7 41 1 13 8 39 1 14 8 42 1 15 9 15 1 16 9 16 1 17 9 21 1 18 10 20 1 19 10 26 1 20 11 12 1 21 11 13 1 22 11 14 1 23 12 16 1 24 12 17 1 25 13 15 1 26 14 18 1 27 14 24 1 28 15 20 1 29 17 19 1 30 18 19 1 31 20 23 1 32 21 22 1 33 22 23 1 34 23 25 1 35 25 26 1 36 25 28 1 37 26 30 1 38 28 31 1 39 29 34 1 40 30 33 1 41 31 33 1 42 34 35 1 43 34 36 1 44 35 38 1 45 36 37 1 46 37 39 1 47 38 39 1 48 9 43 1 49 10 44 1 50 10 45 1 51 11 46 1 52 12 47 1 53 13 48 1 54 13 49 1 55 14 50 1 56 15 51 1 57 16 52 1 58 16 53 1 59 17 54 1 60 17 55 1 61 18 56 1 62 19 57 1 63 20 58 1 64 21 59 1 65 21 60 1 66 22 61 1 67 22 62 1 68 23 63 1 69 25 64 1 70 26 65 1 71 27 66 1 72 27 67 1 73 27 68 1 74 28 69 1 75 28 70 1 76 30 71 1 77 30 72 1 78 31 73 1 79 31 74 1 80 32 75 1 81 32 76 1 82 32 77 1 83 33 78 1 84 33 79 1 85 34 80 1 86 35 81 1 87 35 82 1 88 36 83 1 89 36 84 1 90 37 85 1 91 38 86 1 92 39 87 1 93 40 88 1 94 40 89 1 95 40 90 1 96 41 91 1 97 41 92 1 98 41 93 1 99 42 94 1 100 42 95 1 101 42 96 1 @MOLECULE FDBD00940 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.7234 -0.4992 -0.0593 N.4 1 UNK 0.2412 2 N1 3.7193 0.4886 -0.0549 N.4 1 UNK 0.2412 3 C -5.0110 -0.6514 0.7763 C.3 1 UNK -0.0302 4 C1 -3.9253 0.7695 -0.9132 C.3 1 UNK -0.0302 5 C2 3.9609 -0.7608 -0.9268 C.3 1 UNK -0.0302 6 C3 4.9987 0.6651 0.7885 C.3 1 UNK -0.0302 7 C4 -2.5167 -0.3424 0.8533 C.3 1 UNK -0.0303 8 C5 2.5140 0.2837 0.8499 C.3 1 UNK -0.0303 9 C6 -5.9993 0.3039 0.1368 C.3 1 UNK -0.0077 10 C7 -5.1252 1.4602 -0.2962 C.3 1 UNK -0.0077 11 C8 5.1778 -1.4261 -0.3148 C.3 1 UNK -0.0077 12 C9 6.0165 -0.2518 0.1392 C.3 1 UNK -0.0077 13 C10 -1.2683 -0.1618 0.0024 C.3 1 UNK -0.0123 14 C11 1.2360 0.1720 0.0275 C.3 1 UNK -0.0123 15 C12 -0.0187 -0.0460 0.8781 C.3 1 UNK -0.0434 16 C13 -3.5204 -1.7120 -0.9543 C.3 1 UNK -0.0413 17 C14 3.4851 1.7084 -0.9326 C.3 1 UNK -0.0413 18 H -4.8327 -0.3829 1.7966 H 1 UNK 0.0815 19 H1 -5.3704 -1.6592 0.7866 H 1 UNK 0.0815 20 H2 -4.1215 0.5111 -1.9328 H 1 UNK 0.0815 21 H3 -3.0573 1.3951 -0.9211 H 1 UNK 0.0815 22 H4 4.1536 -0.4815 -1.9416 H 1 UNK 0.0815 23 H5 3.1112 -1.4108 -0.9479 H 1 UNK 0.0815 24 H6 4.8242 0.3764 1.8039 H 1 UNK 0.0815 25 H7 5.3290 1.6825 0.8153 H 1 UNK 0.0815 26 H8 -2.4120 -1.2162 1.4620 H 1 UNK 0.0815 27 H9 -2.6501 0.5122 1.4832 H 1 UNK 0.0815 28 H10 2.4305 1.1157 1.5175 H 1 UNK 0.0815 29 H11 2.6483 -0.6231 1.4018 H 1 UNK 0.0815 30 H12 -6.7372 0.6232 0.8429 H 1 UNK 0.0319 31 H13 -6.5474 -0.1351 -0.6705 H 1 UNK 0.0319 32 H14 -5.6273 2.0735 -1.0149 H 1 UNK 0.0319 33 H15 -4.8660 2.1166 0.5081 H 1 UNK 0.0319 34 H16 5.7002 -2.0139 -1.0404 H 1 UNK 0.0319 35 H17 4.9344 -2.1017 0.4784 H 1 UNK 0.0319 36 H18 6.7604 -0.5603 0.8437 H 1 UNK 0.0319 37 H19 6.5549 0.2148 -0.6591 H 1 UNK 0.0319 38 H20 -1.3694 0.7286 -0.5823 H 1 UNK 0.0317 39 H21 -1.1617 -1.0171 -0.6317 H 1 UNK 0.0317 40 H22 1.3370 -0.6537 -0.6454 H 1 UNK 0.0317 41 H23 1.1102 1.1013 -0.4878 H 1 UNK 0.0317 42 H24 0.0956 -0.9469 1.4440 H 1 UNK 0.0269 43 H25 -0.1375 0.7956 1.5281 H 1 UNK 0.0269 44 H26 -4.3674 -1.8259 -1.5981 H 1 UNK 0.0778 45 H27 -3.4121 -2.5877 -0.3491 H 1 UNK 0.0778 46 H28 -2.6389 -1.5756 -1.5453 H 1 UNK 0.0778 47 H29 4.3310 1.8562 -1.5709 H 1 UNK 0.0778 48 H30 3.3493 2.5715 -0.3149 H 1 UNK 0.0778 49 H31 2.6102 1.5557 -1.5294 H 1 UNK 0.0778 @BOND 1 1 3 1 2 1 4 1 3 1 7 1 4 1 16 1 5 2 5 1 6 2 6 1 7 2 8 1 8 2 17 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 9 10 1 16 11 12 1 17 13 15 1 18 14 15 1 19 3 18 1 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 15 42 1 44 15 43 1 45 16 44 1 46 16 45 1 47 16 46 1 48 17 47 1 49 17 48 1 50 17 49 1 @MOLECULE FDBD00941 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4864 0.9275 -0.6259 N.4 1 UNK 0.2396 2 C 5.6086 -0.6959 0.6535 C.3 1 UNK -0.0127 3 C1 4.3181 -0.2201 0.0777 C.ar 1 UNK -0.0420 4 C2 6.0535 -2.0447 0.0076 C.3 1 UNK -0.0560 5 C3 5.4909 -0.9276 2.1921 C.3 1 UNK -0.0560 6 C4 6.8236 0.2734 0.4709 C.3 1 UNK -0.0560 7 C5 0.6129 1.1454 -1.5754 C.3 1 UNK -0.0059 8 C6 1.9141 0.6659 -0.9943 C.ar 1 UNK -0.0029 9 C7 3.1728 -1.0088 0.1871 C.ar 1 UNK -0.0576 10 C8 4.2560 1.0135 -0.5702 C.ar 1 UNK -0.0576 11 C9 -1.7545 1.3133 -1.2005 C.3 1 UNK -0.0053 12 C10 1.9653 -0.5638 -0.3513 C.ar 1 UNK -0.0533 13 C11 3.0487 1.4586 -1.1086 C.ar 1 UNK -0.0533 14 C12 -2.8758 1.0315 -0.2487 C.ar 1 UNK 0.0048 15 C13 -3.5543 -0.1982 -0.2405 C.ar 1 UNK -0.0097 16 C14 -0.2225 1.6650 0.6166 C.3 1 UNK -0.0425 17 C15 -4.6058 -0.4022 0.6845 C.ar 1 UNK -0.0174 18 C16 -3.2292 2.0456 0.6421 C.ar 1 UNK -0.0529 19 C17 -3.2122 -1.2299 -1.1299 C.ar 1 UNK -0.0536 20 C18 -4.9478 0.6293 1.5741 C.ar 1 UNK -0.0540 21 C19 -4.2630 1.8448 1.5520 C.ar 1 UNK -0.0607 22 C20 -5.2843 -1.6318 0.6929 C.ar 1 UNK -0.0540 23 C21 -3.8972 -2.4451 -1.1077 C.ar 1 UNK -0.0612 24 C22 -4.9314 -2.6456 -0.1981 C.ar 1 UNK -0.0612 25 H -0.5410 -0.0681 -0.4108 H 1 UNK 0.2037 26 H1 5.2635 -2.7608 0.0972 H 1 UNK 0.0238 27 H2 6.9248 -2.4103 0.5096 H 1 UNK 0.0238 28 H3 6.2773 -1.8881 -1.0269 H 1 UNK 0.0238 29 H4 4.6726 -1.5874 2.3919 H 1 UNK 0.0238 30 H5 5.3220 0.0086 2.6819 H 1 UNK 0.0238 31 H6 6.3974 -1.3629 2.5576 H 1 UNK 0.0238 32 H7 6.9637 0.4776 -0.5701 H 1 UNK 0.0238 33 H8 7.7067 -0.1831 0.8668 H 1 UNK 0.0238 34 H9 6.6312 1.1884 0.9911 H 1 UNK 0.0238 35 H10 0.6883 2.1903 -1.7929 H 1 UNK 0.0867 36 H11 0.4106 0.5957 -2.4708 H 1 UNK 0.0867 37 H12 3.2188 -1.9216 0.6664 H 1 UNK 0.0621 38 H13 5.1034 1.5970 -0.6512 H 1 UNK 0.0621 39 H14 -1.9133 0.7613 -2.1033 H 1 UNK 0.0867 40 H15 -1.7336 2.3633 -1.4055 H 1 UNK 0.0867 41 H16 1.1159 -1.1445 -0.2723 H 1 UNK 0.0622 42 H17 2.9989 2.3708 -1.5886 H 1 UNK 0.0622 43 H18 -0.1629 2.7120 0.4041 H 1 UNK 0.0778 44 H19 0.7033 1.3334 1.0384 H 1 UNK 0.0778 45 H20 -1.0156 1.4869 1.3124 H 1 UNK 0.0778 46 H21 -2.7237 2.9452 0.6263 H 1 UNK 0.0622 47 H22 -2.4463 -1.0877 -1.8068 H 1 UNK 0.0624 48 H23 -5.7135 0.4868 2.2511 H 1 UNK 0.0624 49 H24 -4.5232 2.5954 2.2107 H 1 UNK 0.0618 50 H25 -6.0518 -1.7870 1.3651 H 1 UNK 0.0624 51 H26 -3.6369 -3.1959 -1.7662 H 1 UNK 0.0618 52 H27 -5.4375 -3.5448 -0.1828 H 1 UNK 0.0618 @BOND 1 1 7 1 2 1 11 1 3 1 16 1 4 2 3 1 5 2 4 1 6 2 5 1 7 2 6 1 8 3 9 ar 9 3 10 ar 10 7 8 1 11 8 12 ar 12 8 13 ar 13 9 12 ar 14 10 13 ar 15 11 14 1 16 14 15 ar 17 14 18 ar 18 15 17 ar 19 15 19 ar 20 17 20 ar 21 17 22 ar 22 18 21 ar 23 19 23 ar 24 20 21 ar 25 22 24 ar 26 23 24 ar 27 1 25 1 28 4 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 9 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 13 42 1 45 16 43 1 46 16 44 1 47 16 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 24 52 1 @MOLECULE FDBD00942 85 90 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1241 1.3941 -0.6867 O.3 1 UNK -0.3877 2 O1 -2.1811 0.6833 -1.9564 O.3 1 UNK -0.3878 3 O2 0.9439 -3.0452 0.5801 O.3 1 UNK -0.3915 4 O3 -2.6274 -1.9072 -1.2643 O.3 1 UNK -0.3910 5 O4 -1.3580 -1.2917 -3.1678 O.3 1 UNK -0.3943 6 O5 -3.8043 0.0992 0.2956 O.3 1 UNK -0.3452 7 O6 8.5514 -0.0087 0.0524 O.3 1 UNK -0.4571 8 O7 -5.4406 0.5588 1.9515 O.3 1 UNK -0.3431 9 O8 8.7036 2.2758 -0.1790 O.2 1 UNK -0.2456 10 O9 -6.2647 2.7720 0.3135 O.3 1 UNK -0.3841 11 O10 -7.5626 1.1735 -1.5586 O.3 1 UNK -0.3864 12 O11 -8.1614 -1.0831 0.0832 O.3 1 UNK -0.3866 13 C 0.9527 -0.7181 -0.1983 C.3 1 UNK 0.0032 14 C1 1.9159 0.3969 -0.7318 C.3 1 UNK -0.0056 15 C2 3.2674 0.4919 0.0313 C.3 1 UNK 0.0752 16 C3 3.9980 -0.8667 0.1703 C.3 1 UNK 0.0059 17 C4 -0.4199 -0.7735 -1.0322 C.3 1 UNK 0.0540 18 C5 -1.0677 0.6672 -1.0489 C.3 1 UNK 0.0788 19 C6 1.7227 -2.0642 -0.0997 C.3 1 UNK 0.0598 20 C7 3.0215 -1.9390 0.7017 C.3 1 UNK -0.0180 21 C8 5.0707 -0.5776 1.2693 C.3 1 UNK -0.0080 22 C9 1.2227 1.7698 -0.8003 C.3 1 UNK -0.0446 23 C10 3.1649 0.9920 1.4839 C.3 1 UNK -0.0226 24 C11 -0.0859 1.7267 -1.5702 C.3 1 UNK -0.0229 25 C12 -1.4742 -1.7720 -0.4238 C.3 1 UNK 0.0683 26 C13 4.3896 0.4284 2.2184 C.3 1 UNK -0.0432 27 C14 -1.6033 1.0795 0.3504 C.3 1 UNK 0.0032 28 C15 -0.1288 -1.2498 -2.4859 C.3 1 UNK 0.0552 29 C16 4.6189 -1.3684 -1.1490 C.3 1 UNK -0.0563 30 C17 -1.9725 -1.3523 0.9634 C.3 1 UNK 0.0004 31 C18 -2.5549 0.0614 0.9801 C.3 1 UNK 0.0668 32 C19 6.3822 -0.0300 0.7842 C.2 1 UNK -0.0222 33 C20 7.5235 -0.9134 0.4701 C.3 1 UNK 0.1147 34 C21 6.6920 1.2475 0.5791 C.2 1 UNK 0.0252 35 C22 -4.6747 1.0750 0.8576 C.3 1 UNK 0.1881 36 C23 8.0786 1.2703 0.1110 C.2 1 UNK 0.3323 37 C24 -5.5941 1.6327 -0.2275 C.3 1 UNK 0.1341 38 C25 -6.6181 0.5850 -0.6673 C.3 1 UNK 0.1140 39 C26 -6.3516 -0.4840 1.5897 C.3 1 UNK 0.0873 40 C27 -7.3579 0.0031 0.5379 C.3 1 UNK 0.1095 41 C28 -7.0407 -0.9391 2.8731 C.3 1 UNK -0.0361 42 H 4.2048 1.0996 -1.6074 H 1 UNK 0.2102 43 H1 -1.8795 0.4295 -2.8427 H 1 UNK 0.2102 44 H2 0.1018 -3.1688 0.1148 H 1 UNK 0.2098 45 H3 -2.3492 -2.1732 -2.1547 H 1 UNK 0.2098 46 H4 -1.2116 -1.5859 -4.0804 H 1 UNK 0.2094 47 H5 -5.6095 3.4317 0.5901 H 1 UNK 0.2101 48 H6 -7.0970 1.5439 -2.3247 H 1 UNK 0.2100 49 H7 -8.7925 -0.7629 -0.5802 H 1 UNK 0.2100 50 H8 0.6331 -0.4819 0.7952 H 1 UNK 0.0337 51 H9 2.1636 0.0916 -1.7270 H 1 UNK 0.0332 52 H10 1.9319 -2.3445 -1.1109 H 1 UNK 0.0596 53 H11 2.7691 -1.6909 1.7115 H 1 UNK 0.0296 54 H12 3.5248 -2.8794 0.6167 H 1 UNK 0.0296 55 H13 5.3541 -1.5029 1.7259 H 1 UNK 0.0353 56 H14 1.8810 2.4622 -1.2822 H 1 UNK 0.0270 57 H15 0.9987 2.0697 0.2021 H 1 UNK 0.0270 58 H16 2.2638 0.6343 1.9366 H 1 UNK 0.0293 59 H17 3.1418 2.0609 1.5276 H 1 UNK 0.0293 60 H18 -0.5533 2.6865 -1.4979 H 1 UNK 0.0293 61 H19 0.1514 1.4664 -2.5806 H 1 UNK 0.0293 62 H20 -0.9490 -2.7010 -0.3465 H 1 UNK 0.0601 63 H21 5.0676 1.2200 2.4607 H 1 UNK 0.0272 64 H22 4.0977 -0.0491 3.1304 H 1 UNK 0.0272 65 H23 -2.1240 2.0089 0.2503 H 1 UNK 0.0318 66 H24 -0.7539 1.1490 0.9974 H 1 UNK 0.0318 67 H25 0.5348 -0.5639 -2.9697 H 1 UNK 0.0564 68 H26 0.3347 -2.2142 -2.4822 H 1 UNK 0.0564 69 H27 3.8423 -1.5496 -1.8624 H 1 UNK 0.0236 70 H28 5.1558 -2.2761 -0.9680 H 1 UNK 0.0236 71 H29 5.2894 -0.6277 -1.5320 H 1 UNK 0.0236 72 H30 -1.1514 -1.3920 1.6483 H 1 UNK 0.0315 73 H31 -2.7548 -2.0267 1.2428 H 1 UNK 0.0315 74 H32 -2.6987 0.3255 2.0070 H 1 UNK 0.0599 75 H33 7.8288 -1.4638 1.3354 H 1 UNK 0.0746 76 H34 7.2880 -1.6443 -0.2750 H 1 UNK 0.0746 77 H35 6.0755 2.0626 0.7220 H 1 UNK 0.0689 78 H36 -4.0673 1.8626 1.2521 H 1 UNK 0.0937 79 H37 -5.0179 1.9035 -1.0874 H 1 UNK 0.0671 80 H38 -6.0932 -0.2046 -1.1633 H 1 UNK 0.0648 81 H39 -5.8343 -1.3060 1.1406 H 1 UNK 0.0621 82 H40 -7.9746 0.7516 0.9898 H 1 UNK 0.0646 83 H41 -7.5549 -0.1112 3.3147 H 1 UNK 0.0255 84 H42 -6.3082 -1.3108 3.5587 H 1 UNK 0.0255 85 H43 -7.7422 -1.7144 2.6457 H 1 UNK 0.0255 @BOND 1 1 15 1 2 2 18 1 3 3 19 1 4 4 25 1 5 5 28 1 6 6 31 1 7 6 35 1 8 7 33 1 9 7 36 1 10 8 35 1 11 8 39 1 12 9 36 2 13 10 37 1 14 11 38 1 15 12 40 1 16 13 14 1 17 13 17 1 18 13 19 1 19 14 15 1 20 14 22 1 21 15 16 1 22 15 23 1 23 16 20 1 24 16 21 1 25 16 29 1 26 17 18 1 27 17 25 1 28 17 28 1 29 18 24 1 30 18 27 1 31 19 20 1 32 21 26 1 33 21 32 1 34 22 24 1 35 23 26 1 36 25 30 1 37 27 31 1 38 30 31 1 39 32 33 1 40 32 34 2 41 34 36 1 42 35 37 1 43 37 38 1 44 38 40 1 45 39 40 1 46 39 41 1 47 1 42 1 48 2 43 1 49 3 44 1 50 4 45 1 51 5 46 1 52 10 47 1 53 11 48 1 54 12 49 1 55 13 50 1 56 14 51 1 57 19 52 1 58 20 53 1 59 20 54 1 60 21 55 1 61 22 56 1 62 22 57 1 63 23 58 1 64 23 59 1 65 24 60 1 66 24 61 1 67 25 62 1 68 26 63 1 69 26 64 1 70 27 65 1 71 27 66 1 72 28 67 1 73 28 68 1 74 29 69 1 75 29 70 1 76 29 71 1 77 30 72 1 78 30 73 1 79 31 74 1 80 33 75 1 81 33 76 1 82 34 77 1 83 35 78 1 84 37 79 1 85 38 80 1 86 39 81 1 87 40 82 1 88 41 83 1 89 41 84 1 90 41 85 1 @MOLECULE FDBD00943 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1817 0.0065 -0.5212 S.O 1 UNK 0.0159 2 O 1.4801 0.0532 0.2284 O.2 1 UNK -0.2577 3 C -0.8792 1.3112 0.1464 C.3 1 UNK 0.0115 4 C1 -0.7826 -1.3709 0.1464 C.3 1 UNK 0.0115 5 H -0.4882 2.2670 -0.1337 H 1 UNK 0.0365 6 H1 -0.9080 1.2364 1.2134 H 1 UNK 0.0365 7 H2 -1.8687 1.2018 -0.2457 H 1 UNK 0.0365 8 H3 -0.3240 -2.2962 -0.1336 H 1 UNK 0.0365 9 H4 -1.7774 -1.3329 -0.2457 H 1 UNK 0.0365 10 H5 -0.8167 -1.2983 1.2134 H 1 UNK 0.0365 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBD00944 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5141 -0.7165 -0.0418 O.3 1 UNK -0.4828 2 O1 2.4363 2.9075 -0.0960 O.2 1 UNK -0.2917 3 O2 4.7353 1.6876 -0.0007 O.3 1 UNK -0.5058 4 O3 -5.7287 -0.1582 0.1622 O.3 1 UNK -0.4915 5 O4 -4.1906 -0.0387 -2.1499 O.3 1 UNK -0.5033 6 O5 4.6374 -3.0583 -0.0463 O.3 1 UNK -0.5065 7 C -0.1075 0.4523 0.5151 C.3 1 UNK 0.1323 8 C1 0.3568 1.7161 -0.2063 C.3 1 UNK 0.0520 9 C2 -1.6096 0.2884 0.4171 C.ar 1 UNK -0.0033 10 C3 2.5963 0.5529 -0.0260 C.ar 1 UNK 0.1007 11 C4 1.8543 1.8292 -0.0857 C.2 1 UNK 0.1740 12 C5 1.8834 -0.6497 -0.0300 C.ar 1 UNK 0.1389 13 C6 -2.2208 0.1990 -0.8331 C.ar 1 UNK -0.0098 14 C7 -2.3808 0.2282 1.5774 C.ar 1 UNK -0.0514 15 C8 3.9933 0.5452 -0.0096 C.ar 1 UNK 0.1343 16 C9 2.5713 -1.8637 -0.0516 C.ar 1 UNK 0.0225 17 C10 -3.6046 0.0489 -0.9232 C.ar 1 UNK 0.1588 18 C11 4.6753 -0.6721 -0.0107 C.ar 1 UNK 0.0222 19 C12 3.9664 -1.8737 -0.0366 C.ar 1 UNK 0.1238 20 C13 -3.7646 0.0782 1.4874 C.ar 1 UNK -0.0159 21 C14 -4.3765 -0.0115 0.2371 C.ar 1 UNK 0.1613 22 C15 -6.2364 -1.4911 0.1512 C.3 1 UNK 0.0790 23 H 4.3100 2.5225 0.0003 H 1 UNK 0.2922 24 H1 -3.6648 0.0028 -2.9243 H 1 UNK 0.2923 25 H2 4.1623 -3.8657 -0.0637 H 1 UNK 0.2921 26 H3 0.1758 0.5574 1.5415 H 1 UNK 0.0789 27 H4 -0.1044 2.5729 0.2387 H 1 UNK 0.0385 28 H5 0.0807 1.6645 -1.2388 H 1 UNK 0.0385 29 H6 -1.6495 0.2439 -1.6914 H 1 UNK 0.0659 30 H7 -1.9278 0.2946 2.5023 H 1 UNK 0.0623 31 H8 2.0486 -2.7531 -0.0786 H 1 UNK 0.0691 32 H9 5.7071 -0.6838 0.0077 H 1 UNK 0.0691 33 H10 -4.3357 0.0336 2.3458 H 1 UNK 0.0655 34 H11 -7.3043 -1.4655 0.0901 H 1 UNK 0.0660 35 H12 -5.9424 -1.9922 1.0498 H 1 UNK 0.0660 36 H13 -5.8433 -2.0155 -0.6946 H 1 UNK 0.0660 @BOND 1 1 7 1 2 1 12 1 3 2 11 2 4 3 15 1 5 4 21 1 6 4 22 1 7 5 17 1 8 6 19 1 9 7 8 1 10 7 9 1 11 8 11 1 12 9 13 ar 13 9 14 ar 14 10 11 1 15 10 12 ar 16 10 15 ar 17 12 16 ar 18 13 17 ar 19 14 20 ar 20 15 18 ar 21 16 19 ar 22 17 21 ar 23 18 19 ar 24 20 21 ar 25 3 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 18 32 1 35 20 33 1 36 22 34 1 37 22 35 1 38 22 36 1 @MOLECULE FDBD00945 70 72 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.5484 -3.5223 0.2903 F 1 UNK -0.2455 2 O -0.6933 4.5411 -0.4748 O.3 1 UNK -0.3877 3 O1 -3.2713 1.6400 1.2959 O.3 1 UNK -0.3913 4 O2 -5.2762 -0.8953 -1.3219 O.co2 1 UNK -0.5497 5 O3 -5.2494 -0.2964 0.8686 O.co2 1 UNK -0.5497 6 N 2.7533 0.8675 0.2167 N.4 1 UNK 0.2445 7 C 3.3126 2.1973 0.3735 C.3 1 UNK -0.0258 8 C1 1.4454 0.5191 0.3289 C.3 1 UNK 0.0021 9 C2 3.4997 -0.2516 -0.0757 C.3 1 UNK -0.0167 10 C3 1.3123 -0.8177 0.1149 C.3 1 UNK 0.0166 11 C4 2.6143 -1.3294 -0.1455 C.3 1 UNK 0.0106 12 C5 0.4961 1.5473 0.6333 C.2 1 UNK -0.0376 13 C6 3.9563 2.7035 -0.9189 C.3 1 UNK -0.0218 14 C7 4.2822 2.2749 1.5542 C.3 1 UNK -0.0218 15 C8 0.0569 -1.5163 0.1603 C.3 1 UNK -0.0322 16 C9 4.8768 -0.3911 -0.2815 C.3 1 UNK -0.0094 17 C10 3.1261 -2.6099 -0.4346 C.3 1 UNK -0.0446 18 C11 -1.1862 3.3089 0.0456 C.3 1 UNK 0.0759 19 C12 -2.5524 2.9799 -0.5790 C.3 1 UNK 0.0032 20 C13 -0.1780 2.2444 -0.2957 C.2 1 UNK -0.0545 21 C14 -3.1227 1.6286 -0.1218 C.3 1 UNK 0.0629 22 C15 5.3615 -1.6707 -0.5669 C.3 1 UNK -0.0480 23 C16 4.5015 -2.7645 -0.6427 C.3 1 UNK -0.0524 24 C17 -0.3950 -2.0583 1.3626 C.3 1 UNK -0.0471 25 C18 -0.7070 -1.6507 -0.9983 C.3 1 UNK -0.0471 26 C19 -4.4608 1.2860 -0.7806 C.3 1 UNK 0.0130 27 C20 -1.6133 -2.7362 1.4065 C.3 1 UNK -0.0215 28 C21 -1.9253 -2.3286 -0.9542 C.3 1 UNK -0.0215 29 C22 -2.3785 -2.8713 0.2481 C.3 1 UNK 0.1010 30 C23 -5.0373 -0.0282 -0.3072 C.2 1 UNK 0.0442 31 H -1.3212 5.2520 -0.2719 H 1 UNK 0.2102 32 H1 -2.4208 1.8576 1.7084 H 1 UNK 0.2098 33 H2 2.9807 1.8519 0.3565 H 1 UNK 0.2045 34 H3 2.4948 2.8509 0.5946 H 1 UNK 0.0846 35 H4 0.3859 0.5621 0.4723 H 1 UNK 0.0901 36 H5 4.5203 0.0591 -0.1573 H 1 UNK 0.0854 37 H6 0.5496 -1.5674 0.0826 H 1 UNK 0.0366 38 H7 2.2459 -2.3262 -0.2700 H 1 UNK 0.0360 39 H8 0.3194 1.7657 1.6263 H 1 UNK 0.0626 40 H9 4.7825 2.0741 -1.1762 H 1 UNK 0.0284 41 H10 4.3025 3.7058 -0.7761 H 1 UNK 0.0284 42 H11 3.2341 2.6846 -1.7082 H 1 UNK 0.0284 43 H12 5.1183 1.6325 1.3719 H 1 UNK 0.0284 44 H13 3.7819 1.9643 2.4476 H 1 UNK 0.0284 45 H14 4.6246 3.2821 1.6689 H 1 UNK 0.0284 46 H15 -0.8466 -2.0817 0.2551 H 1 UNK 0.0306 47 H16 5.3692 -0.0528 0.6062 H 1 UNK 0.0320 48 H17 5.0792 0.1795 -1.1638 H 1 UNK 0.0320 49 H18 2.6354 -2.9495 -1.3228 H 1 UNK 0.0270 50 H19 2.9400 -3.1663 0.4602 H 1 UNK 0.0270 51 H20 -1.3212 3.3691 1.1053 H 1 UNK 0.0638 52 H21 -2.4427 2.9592 -1.6432 H 1 UNK 0.0318 53 H22 -3.2371 3.7367 -0.2577 H 1 UNK 0.0318 54 H23 0.0038 2.0407 -1.2909 H 1 UNK 0.0596 55 H24 -2.4300 0.8718 -0.4256 H 1 UNK 0.0598 56 H25 6.0792 -1.9003 0.1928 H 1 UNK 0.0267 57 H26 5.7054 -1.5720 -1.5753 H 1 UNK 0.0267 58 H27 4.6174 -3.1766 -1.6233 H 1 UNK 0.0265 59 H28 4.8026 -3.3619 0.1924 H 1 UNK 0.0265 60 H29 -0.4662 -1.2491 2.0591 H 1 UNK 0.0269 61 H30 0.3214 -2.8250 1.5721 H 1 UNK 0.0269 62 H31 -0.0959 -2.1594 -1.7143 H 1 UNK 0.0269 63 H32 -0.9928 -0.6444 -1.2234 H 1 UNK 0.0269 64 H33 -4.3148 1.2318 -1.8392 H 1 UNK 0.0350 65 H34 -5.1548 2.0540 -0.5098 H 1 UNK 0.0350 66 H35 -2.2242 -2.2274 2.1226 H 1 UNK 0.0293 67 H36 -1.3268 -3.7425 1.6307 H 1 UNK 0.0293 68 H37 -1.8539 -3.1377 -1.6508 H 1 UNK 0.0293 69 H38 -2.6413 -1.5613 -1.1630 H 1 UNK 0.0293 70 H39 -3.3210 -2.3919 0.4121 H 1 UNK 0.0651 @BOND 1 1 29 1 2 2 18 1 3 3 21 1 4 4 30 ar 5 5 30 ar 6 6 7 1 7 6 8 1 8 6 9 1 9 7 13 1 10 7 14 1 11 8 10 1 12 8 12 1 13 9 11 1 14 9 16 1 15 10 11 1 16 10 15 1 17 11 17 1 18 12 20 2 19 15 24 1 20 15 25 1 21 16 22 1 22 17 23 1 23 18 19 1 24 18 20 1 25 19 21 1 26 21 26 1 27 22 23 1 28 24 27 1 29 25 28 1 30 26 30 1 31 27 29 1 32 28 29 1 33 2 31 1 34 3 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 17 49 1 52 17 50 1 53 18 51 1 54 19 52 1 55 19 53 1 56 20 54 1 57 21 55 1 58 22 56 1 59 22 57 1 60 23 58 1 61 23 59 1 62 24 60 1 63 24 61 1 64 25 62 1 65 25 63 1 66 26 64 1 67 26 65 1 68 27 66 1 69 27 67 1 70 28 68 1 71 28 69 1 72 29 70 1 @MOLECULE FDBD00946 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4545 3.0233 0.2738 O.3 1 UNK -0.3903 2 O1 3.8344 -2.5019 0.6048 O.2 1 UNK -0.3961 3 O2 4.8472 -0.5692 0.8458 O.2 1 UNK -0.1300 4 N -0.7815 -1.4864 -0.8891 N.pl3 1 UNK -0.3358 5 N1 -4.2357 -0.2874 -0.1723 N.4 1 UNK 0.2301 6 N2 3.8348 -1.2492 0.5556 N.4 1 UNK 0.0064 7 C -2.0731 -0.8815 -1.1787 C.3 1 UNK 0.0608 8 C1 -1.8863 0.4706 -1.8741 C.3 1 UNK -0.0256 9 C2 -0.9695 1.4018 -1.0813 C.3 1 UNK -0.0241 10 C3 -2.8965 -0.7856 0.1044 C.3 1 UNK -0.0147 11 C4 0.2939 0.6945 -0.6591 C.ar 1 UNK -0.0260 12 C5 0.3242 -0.7109 -0.5637 C.ar 1 UNK 0.0329 13 C6 1.4274 1.4469 -0.3193 C.ar 1 UNK -0.0493 14 C7 -5.0185 -0.1854 1.0524 C.3 1 UNK -0.0283 15 C8 1.5180 -1.3316 -0.1670 C.ar 1 UNK -0.0101 16 C9 2.6000 0.8120 0.0847 C.ar 1 UNK 0.0082 17 C10 2.6466 -0.5768 0.1569 C.ar 1 UNK 0.1287 18 C11 -6.4141 0.3500 0.7453 C.3 1 UNK -0.0219 19 C12 -4.2920 0.7161 2.0456 C.3 1 UNK -0.0219 20 C13 3.7863 1.6507 0.4351 C.3 1 UNK 0.0714 21 H 4.2227 3.5704 0.5005 H 1 UNK 0.2098 22 H1 4.6087 -2.9608 0.8654 H 1 UNK 0.3292 23 H2 -0.6894 -2.4659 -0.9245 H 1 UNK 0.1466 24 H3 -4.7033 -0.9269 -0.8147 H 1 UNK 0.2017 25 H4 -4.1577 0.6415 -0.5863 H 1 UNK 0.2017 26 H5 -2.6209 -1.4985 -1.8600 H 1 UNK 0.0550 27 H6 -2.8427 0.9380 -1.9827 H 1 UNK 0.0288 28 H7 -1.4317 0.2920 -2.8261 H 1 UNK 0.0288 29 H8 -1.4874 1.7416 -0.2088 H 1 UNK 0.0314 30 H9 -0.7023 2.2275 -1.7072 H 1 UNK 0.0314 31 H10 -2.9689 -1.7569 0.5473 H 1 UNK 0.0832 32 H11 -2.4103 -0.1051 0.7718 H 1 UNK 0.0832 33 H12 1.3929 2.4771 -0.3688 H 1 UNK 0.0625 34 H13 -5.1287 -1.1567 1.4876 H 1 UNK 0.0845 35 H14 1.5625 -2.3613 -0.1139 H 1 UNK 0.0659 36 H15 -6.3345 1.3232 0.3078 H 1 UNK 0.0284 37 H16 -6.9799 0.4115 1.6514 H 1 UNK 0.0284 38 H17 -6.9065 -0.3093 0.0614 H 1 UNK 0.0284 39 H18 -4.1751 1.6918 1.6222 H 1 UNK 0.0284 40 H19 -3.3288 0.3039 2.2630 H 1 UNK 0.0284 41 H20 -4.8625 0.7850 2.9482 H 1 UNK 0.0284 42 H21 4.0660 1.4675 1.4515 H 1 UNK 0.0608 43 H22 4.6044 1.4014 -0.2080 H 1 UNK 0.0608 @BOND 1 1 20 1 2 2 6 1 3 3 6 2 4 4 7 1 5 4 12 1 6 5 10 1 7 5 14 1 8 6 17 1 9 7 8 1 10 7 10 1 11 8 9 1 12 9 11 1 13 11 12 ar 14 11 13 ar 15 12 15 ar 16 13 16 ar 17 14 18 1 18 14 19 1 19 15 17 ar 20 16 17 ar 21 16 20 1 22 1 21 1 23 2 22 1 24 4 23 1 25 5 24 1 26 5 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 18 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 @MOLECULE FDBD00947 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.0481 1.4396 0.0330 F 1 UNK -0.1659 2 F1 -5.3037 -0.4143 -1.0733 F 1 UNK -0.1659 3 F2 -5.2600 -0.4465 1.1058 F 1 UNK -0.1659 4 O 5.4998 -0.2095 0.0295 O.2 1 UNK -0.3592 5 O1 1.7343 1.5961 -0.0130 O.2 1 UNK -0.2697 6 N 0.9291 -0.5984 -0.0370 N.am 1 UNK -0.2814 7 N1 5.0619 -1.5284 0.0352 N.ar 1 UNK -0.0857 8 C -0.4545 -0.4197 -0.0248 C.ar 1 UNK 0.0337 9 C1 -3.2211 -0.0624 0.0005 C.ar 1 UNK 0.0549 10 C2 3.3119 -0.1355 -0.0047 C.ar 1 UNK 0.0984 11 C3 -0.9914 0.8676 -0.0036 C.ar 1 UNK -0.0399 12 C4 -1.3010 -1.5283 -0.0334 C.ar 1 UNK -0.0399 13 C5 -2.3747 1.0462 0.0091 C.ar 1 UNK -0.0484 14 C6 -2.6844 -1.3496 -0.0207 C.ar 1 UNK -0.0484 15 C7 1.9345 0.3851 -0.0309 C.2 1 UNK 0.2531 16 C8 4.4250 0.6195 0.0052 C.ar 1 UNK 0.1463 17 C9 -4.7003 0.1285 0.0134 C.3 1 UNK 0.4174 18 C10 3.7282 -1.4499 0.0142 C.ar 1 UNK 0.0825 19 C11 4.7145 2.0599 -0.0043 C.3 1 UNK -0.0029 20 H 1.2415 -1.5319 -0.0518 H 1 UNK 0.1551 21 H1 -0.3651 1.6878 0.0027 H 1 UNK 0.0636 22 H2 -0.9038 -2.4807 -0.0492 H 1 UNK 0.0636 23 H3 -2.7719 1.9986 0.0249 H 1 UNK 0.0624 24 H4 -3.3107 -2.1698 -0.0270 H 1 UNK 0.0624 25 H5 3.0943 -2.2643 0.0124 H 1 UNK 0.0872 26 H6 5.7737 2.2109 0.0106 H 1 UNK 0.0309 27 H7 4.2768 2.5174 0.8583 H 1 UNK 0.0309 28 H8 4.3038 2.5004 -0.8887 H 1 UNK 0.0309 @BOND 1 1 17 1 2 2 17 1 3 3 17 1 4 4 7 ar 5 4 16 ar 6 5 15 2 7 6 8 1 8 6 15 am 9 7 18 ar 10 8 11 ar 11 8 12 ar 12 9 13 ar 13 9 14 ar 14 9 17 1 15 10 15 1 16 10 16 ar 17 10 18 ar 18 11 13 ar 19 12 14 ar 20 16 19 1 21 6 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 18 25 1 27 19 26 1 28 19 27 1 29 19 28 1 @MOLECULE FDBD00948 60 61 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.4655 -2.2422 -1.0501 S.O2 1 UNK 0.0446 2 F 3.6426 -3.1721 1.7821 F 1 UNK -0.2055 3 O 2.2663 4.0649 0.7493 O.3 1 UNK -0.3877 4 O1 4.0382 1.6068 -2.2162 O.3 1 UNK -0.3913 5 O2 -5.4573 -3.2480 -0.7163 O.2 1 UNK -0.1552 6 O3 -3.1211 -2.6407 -1.4225 O.2 1 UNK -0.1552 7 O4 5.5454 -2.2287 -0.6299 O.co2 1 UNK -0.5497 8 O5 4.3762 -1.3940 -2.3888 O.co2 1 UNK -0.5497 9 N -3.3241 1.0410 0.1655 N.ar 1 UNK -0.2172 10 N1 -4.4021 -1.0570 0.2048 N.pl3 1 UNK -0.1777 11 N2 -2.0758 -0.9764 0.5886 N.ar 1 UNK -0.2125 12 C -2.2980 3.2135 0.1097 C.3 1 UNK -0.0035 13 C1 -2.1736 1.7346 0.2883 C.ar 1 UNK 0.0566 14 C2 3.5807 2.1332 0.0948 C.3 1 UNK 0.0032 15 C3 -0.9519 1.1517 0.5571 C.ar 1 UNK 0.0224 16 C4 2.3866 3.0452 -0.2374 C.3 1 UNK 0.0760 17 C5 3.8088 1.0188 -0.9381 C.3 1 UNK 0.0629 18 C6 -0.9633 -0.2208 0.6985 C.ar 1 UNK 0.0835 19 C7 0.2785 1.9522 0.6802 C.2 1 UNK -0.0523 20 C8 1.1161 2.2330 -0.3317 C.2 1 UNK -0.0551 21 C9 -3.2057 3.8572 1.1729 C.3 1 UNK -0.0572 22 C10 -2.7874 3.5939 -1.2992 C.3 1 UNK -0.0572 23 C11 4.9714 0.0918 -0.5766 C.3 1 UNK 0.0130 24 C12 -3.2046 -0.2909 0.3253 C.ar 1 UNK 0.2377 25 C13 0.2326 -0.9864 0.9794 C.ar 1 UNK 0.0013 26 C14 -5.6831 -0.3990 0.5932 C.3 1 UNK 0.0261 27 C15 0.6553 -1.9720 0.0875 C.ar 1 UNK -0.0498 28 C16 0.9618 -0.7391 2.1426 C.ar 1 UNK -0.0498 29 C17 4.9275 -1.2300 -1.3079 C.2 1 UNK 0.0442 30 C18 -5.1317 -1.2899 -2.3993 C.3 1 UNK 0.0739 31 C19 1.8072 -2.7103 0.3586 C.ar 1 UNK -0.0258 32 C20 2.1136 -1.4775 2.4138 C.ar 1 UNK -0.0258 33 C21 2.5364 -2.4630 1.5218 C.ar 1 UNK 0.1234 34 H 3.0919 4.5724 0.7922 H 1 UNK 0.2102 35 H1 3.2985 2.1930 -2.4399 H 1 UNK 0.2098 36 H2 -1.3090 3.6021 0.2357 H 1 UNK 0.0359 37 H3 3.4056 1.6802 1.0482 H 1 UNK 0.0318 38 H4 4.4562 2.7484 0.0916 H 1 UNK 0.0318 39 H5 2.5542 3.5097 -1.1866 H 1 UNK 0.0638 40 H6 2.9277 0.4118 -0.9516 H 1 UNK 0.0598 41 H7 0.5145 2.3250 1.6131 H 1 UNK 0.0622 42 H8 0.8685 1.8587 -1.2610 H 1 UNK 0.0598 43 H9 -4.2021 3.4823 1.0655 H 1 UNK 0.0236 44 H10 -3.2084 4.9194 1.0438 H 1 UNK 0.0236 45 H11 -2.8376 3.6175 2.1486 H 1 UNK 0.0236 46 H12 -3.7769 3.2146 -1.4476 H 1 UNK 0.0236 47 H13 -2.1304 3.1723 -2.0309 H 1 UNK 0.0236 48 H14 -2.7952 4.6593 -1.3985 H 1 UNK 0.0236 49 H15 4.9389 -0.1003 0.4755 H 1 UNK 0.0350 50 H16 5.8748 0.5863 -0.8668 H 1 UNK 0.0350 51 H17 -6.4928 -1.0843 0.4532 H 1 UNK 0.0447 52 H18 -5.8387 0.4664 -0.0165 H 1 UNK 0.0447 53 H19 -5.6367 -0.1071 1.6216 H 1 UNK 0.0447 54 H20 0.1158 -2.1550 -0.7730 H 1 UNK 0.0625 55 H21 0.6491 -0.0098 2.8024 H 1 UNK 0.0625 56 H22 -5.2270 -1.9138 -3.2634 H 1 UNK 0.0482 57 H23 -4.4747 -0.4744 -2.6189 H 1 UNK 0.0482 58 H24 -6.0937 -0.9093 -2.1264 H 1 UNK 0.0482 59 H25 2.1200 -3.4395 -0.3013 H 1 UNK 0.0646 60 H26 2.6530 -1.2947 3.2744 H 1 UNK 0.0646 @BOND 1 1 5 2 2 1 6 2 3 1 10 1 4 1 30 1 5 2 33 1 6 3 16 1 7 4 17 1 8 7 29 ar 9 8 29 ar 10 9 13 ar 11 9 24 ar 12 10 24 1 13 10 26 1 14 11 18 ar 15 11 24 ar 16 12 13 1 17 12 21 1 18 12 22 1 19 13 15 ar 20 14 16 1 21 14 17 1 22 15 18 ar 23 15 19 1 24 16 20 1 25 17 23 1 26 18 25 1 27 19 20 2 28 23 29 1 29 25 27 ar 30 25 28 ar 31 27 31 ar 32 28 32 ar 33 31 33 ar 34 32 33 ar 35 3 34 1 36 4 35 1 37 12 36 1 38 14 37 1 39 14 38 1 40 16 39 1 41 17 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 47 22 46 1 48 22 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 26 51 1 53 26 52 1 54 26 53 1 55 27 54 1 56 28 55 1 57 30 56 1 58 30 57 1 59 30 58 1 60 31 59 1 61 32 60 1 @MOLECULE FDBD00949 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.3815 0.9951 -0.0002 F 1 UNK -0.1959 2 O -2.7475 -0.4935 -0.0006 O.2 1 UNK -0.2216 3 N -0.5463 -1.0798 0.0006 N.ar 1 UNK -0.1547 4 N1 1.7425 -1.7626 -0.0005 N.pl3 1 UNK -0.2488 5 N2 -1.2205 1.2102 -0.0002 N.ar 1 UNK -0.1462 6 C 0.8002 -0.7730 0.0002 C.ar 1 UNK 0.2988 7 C1 1.1228 0.5254 0.0002 C.ar 1 UNK 0.2231 8 C2 -1.5700 -0.1306 0.0004 C.ar 1 UNK 0.4154 9 C3 0.0374 1.5088 0.0000 C.ar 1 UNK 0.0669 10 H -0.8011 -2.0308 0.0011 H 1 UNK 0.3028 11 H1 1.4645 -2.7070 -0.0005 H 1 UNK 0.2882 12 H2 2.6994 -1.5311 -0.0010 H 1 UNK 0.2882 13 H3 0.2943 2.5083 0.0000 H 1 UNK 0.0836 @BOND 1 1 7 1 2 2 8 2 3 3 6 ar 4 3 8 ar 5 4 6 1 6 5 8 ar 7 5 9 ar 8 6 7 ar 9 7 9 ar 10 3 10 1 11 4 11 1 12 4 12 1 13 9 13 1 @MOLECULE FDBD00950 64 68 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.0087 4.7200 -2.2840 F 1 UNK -0.2055 2 F1 -6.3681 -3.9019 -1.6544 F 1 UNK -0.2055 3 O 2.7708 -2.1518 -1.1571 O.2 1 UNK -0.1527 4 N 0.5967 -0.1759 2.2855 N.4 1 UNK 0.2356 5 N1 4.1091 -0.5254 -0.0533 N.ar 1 UNK -0.0624 6 N2 4.9856 -1.6485 -1.8157 N.ar 1 UNK -0.0782 7 C 3.2093 -0.0619 0.9733 C.3 1 UNK 0.1740 8 C1 1.9590 0.5665 0.3583 C.3 1 UNK 0.0499 9 C2 2.8186 -1.1991 1.9175 C.3 1 UNK 0.0499 10 C3 0.9520 0.9698 1.4368 C.3 1 UNK -0.0258 11 C4 1.7840 -0.7368 2.9450 C.3 1 UNK -0.0258 12 C5 -0.4038 0.2142 3.2788 C.3 1 UNK -0.0319 13 C6 -1.6513 0.7643 2.5877 C.3 1 UNK -0.0117 14 C7 5.4164 -0.0638 -0.2558 C.ar 1 UNK 0.2803 15 C8 -2.2662 -0.2807 1.6454 C.3 1 UNK -0.0374 16 C9 3.8110 -1.5230 -1.0205 C.ar 1 UNK 0.6628 17 C10 -3.5938 0.1997 1.0042 C.3 1 UNK 0.0094 18 C11 5.9489 -0.7585 -1.3402 C.ar 1 UNK 0.2786 19 C12 6.1490 0.8899 0.4196 C.ar 1 UNK 0.0161 20 C13 -3.4352 1.4251 0.1129 C.ar 1 UNK -0.0398 21 C14 -4.3471 -0.9137 0.2824 C.ar 1 UNK -0.0398 22 C15 7.2278 -0.5389 -1.8019 C.ar 1 UNK 0.0161 23 C16 7.4513 1.1307 -0.0307 C.ar 1 UNK -0.0551 24 C17 7.9847 0.4240 -1.1293 C.ar 1 UNK -0.0551 25 C18 -3.5654 2.6775 0.6747 C.ar 1 UNK -0.0553 26 C19 -5.7220 -0.8515 0.2199 C.ar 1 UNK -0.0553 27 C20 -3.1662 1.2423 -1.2272 C.ar 1 UNK -0.0553 28 C21 -3.6262 -1.9434 -0.2824 C.ar 1 UNK -0.0553 29 C22 -3.4201 3.7994 -0.1414 C.ar 1 UNK -0.0262 30 C23 -6.4104 -1.8694 -0.4400 C.ar 1 UNK -0.0262 31 C24 -3.0207 2.3640 -2.0435 C.ar 1 UNK -0.0262 32 C25 -4.3146 -2.9613 -0.9425 C.ar 1 UNK -0.0262 33 C26 -3.1476 3.6427 -1.5005 C.ar 1 UNK 0.1234 34 C27 -5.7068 -2.9243 -1.0214 C.ar 1 UNK 0.1234 35 H 0.1986 -0.8993 1.6866 H 1 UNK 0.2033 36 H1 5.0993 -2.2628 -2.5766 H 1 UNK 0.4543 37 H2 3.7228 0.6857 1.5411 H 1 UNK 0.1068 38 H3 1.5003 -0.1419 -0.2995 H 1 UNK 0.0382 39 H4 2.2512 1.4458 -0.1768 H 1 UNK 0.0382 40 H5 3.6923 -1.5409 2.4320 H 1 UNK 0.0382 41 H6 2.3888 -1.9882 1.3366 H 1 UNK 0.0382 42 H7 1.3820 1.7364 2.0470 H 1 UNK 0.0816 43 H8 0.0641 1.3245 0.9564 H 1 UNK 0.0816 44 H9 1.4887 -1.5729 3.5439 H 1 UNK 0.0816 45 H10 2.2261 0.0245 3.5532 H 1 UNK 0.0816 46 H11 0.0076 0.9682 3.9169 H 1 UNK 0.0814 47 H12 -0.6757 -0.6454 3.8550 H 1 UNK 0.0814 48 H13 -1.3834 1.6315 2.0210 H 1 UNK 0.0317 49 H14 -2.3734 1.0136 3.3369 H 1 UNK 0.0317 50 H15 -2.4587 -1.1734 2.2031 H 1 UNK 0.0276 51 H16 -1.5679 -0.4521 0.8530 H 1 UNK 0.0276 52 H17 -4.1955 0.5030 1.8354 H 1 UNK 0.0397 53 H18 5.7534 1.4036 1.2225 H 1 UNK 0.0685 54 H19 7.6090 -1.0608 -2.6065 H 1 UNK 0.0685 55 H20 8.0315 1.8369 0.4485 H 1 UNK 0.0620 56 H21 8.9486 0.6213 -1.4408 H 1 UNK 0.0620 57 H22 -3.7668 2.7830 1.6813 H 1 UNK 0.0621 58 H23 -6.2330 -0.0665 0.6532 H 1 UNK 0.0621 59 H24 -3.0741 0.2922 -1.6193 H 1 UNK 0.0621 60 H25 -2.5964 -1.9611 -0.2182 H 1 UNK 0.0621 61 H26 -3.5142 4.7453 0.2603 H 1 UNK 0.0646 62 H27 -7.4404 -1.8421 -0.4981 H 1 UNK 0.0646 63 H28 -2.8192 2.2479 -3.0490 H 1 UNK 0.0646 64 H29 -3.7939 -3.7417 -1.3725 H 1 UNK 0.0646 @BOND 1 1 33 1 2 2 34 1 3 3 16 2 4 4 10 1 5 4 11 1 6 4 12 1 7 5 7 1 8 5 14 ar 9 5 16 ar 10 6 16 ar 11 6 18 ar 12 7 8 1 13 7 9 1 14 8 10 1 15 9 11 1 16 12 13 1 17 13 15 1 18 14 18 ar 19 14 19 ar 20 15 17 1 21 17 20 1 22 17 21 1 23 18 22 ar 24 19 23 ar 25 20 25 ar 26 20 27 ar 27 21 26 ar 28 21 28 ar 29 22 24 ar 30 23 24 ar 31 25 29 ar 32 26 30 ar 33 27 31 ar 34 28 32 ar 35 29 33 ar 36 30 34 ar 37 31 33 ar 38 32 34 ar 39 4 35 1 40 6 36 1 41 7 37 1 42 8 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 15 50 1 55 15 51 1 56 17 52 1 57 19 53 1 58 22 54 1 59 23 55 1 60 24 56 1 61 25 57 1 62 26 58 1 63 27 59 1 64 28 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 @MOLECULE FDBD00951 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.1418 -2.6904 -0.1559 F 1 UNK -0.1909 2 O -4.4218 -0.7029 1.0415 O.3 1 UNK -0.3123 3 O1 -4.3764 1.9686 -1.3502 O.3 1 UNK -0.3803 4 O2 -6.5698 1.1330 0.0387 O.3 1 UNK -0.3863 5 O3 -1.7747 2.3628 0.6155 O.2 1 UNK -0.1731 6 O4 3.8502 -0.3931 -0.0133 O.3 1 UNK -0.4322 7 O5 2.5348 1.4642 0.3002 O.2 1 UNK -0.2011 8 N -2.3602 0.1422 0.3343 N.ar 1 UNK -0.0650 9 N1 -0.0554 0.9006 0.3368 N.ar 1 UNK 0.0963 10 N2 1.6262 -0.6601 0.0466 N.am 1 UNK -0.1326 11 C -4.4150 0.6225 -0.9228 C.3 1 UNK 0.1722 12 C1 -5.8274 0.1402 -0.6689 C.3 1 UNK 0.1159 13 C2 -3.7643 0.4217 0.4350 C.3 1 UNK 0.2951 14 C3 -5.5989 -1.0345 0.2726 C.3 1 UNK 0.0912 15 C4 -5.3366 -2.3466 -0.4545 C.3 1 UNK -0.0359 16 C5 -1.9184 -1.1615 0.1345 C.ar 1 UNK 0.2168 17 C6 -1.4088 1.1994 0.4383 C.ar 1 UNK 0.6207 18 C7 -0.6255 -1.4530 0.0369 C.ar 1 UNK 0.2744 19 C8 0.3039 -0.3274 0.1513 C.ar 1 UNK 0.3632 20 C9 7.5383 0.3737 -0.0812 C.3 1 UNK -0.0502 21 C10 6.2506 -0.4463 -0.1236 C.3 1 UNK -0.0184 22 C11 8.7669 -0.5089 -0.2990 C.3 1 UNK -0.0558 23 C12 5.0193 0.4314 0.0507 C.3 1 UNK 0.0962 24 C13 2.6560 0.2555 0.1276 C.2 1 UNK 0.4987 25 C14 10.0487 0.3088 -0.2912 C.3 1 UNK -0.0653 26 H -4.8024 2.0445 -2.2183 H 1 UNK 0.2103 27 H1 -6.7282 1.8935 -0.5422 H 1 UNK 0.2100 28 H2 1.8568 -1.6067 -0.0946 H 1 UNK 0.3049 29 H3 -3.9181 0.0998 -1.7132 H 1 UNK 0.0715 30 H4 -6.3616 -0.0901 -1.5670 H 1 UNK 0.0648 31 H5 -3.8624 1.3186 1.0102 H 1 UNK 0.1439 32 H6 -6.4782 -1.1809 0.8645 H 1 UNK 0.0622 33 H7 -4.4618 -2.2486 -1.0628 H 1 UNK 0.0255 34 H8 -6.1763 -2.5856 -1.0732 H 1 UNK 0.0255 35 H9 -5.1874 -3.1276 0.2616 H 1 UNK 0.0255 36 H10 -2.6123 -1.9218 0.0602 H 1 UNK 0.1406 37 H11 7.6166 0.8504 0.8736 H 1 UNK 0.0266 38 H12 7.5015 1.1005 -0.8657 H 1 UNK 0.0266 39 H13 6.2745 -1.1707 0.6635 H 1 UNK 0.0298 40 H14 6.1889 -0.9219 -1.0801 H 1 UNK 0.0298 41 H15 8.6762 -1.0043 -1.2431 H 1 UNK 0.0263 42 H16 8.8165 -1.2186 0.5003 H 1 UNK 0.0263 43 H17 5.0603 0.9237 0.9999 H 1 UNK 0.0699 44 H18 4.9864 1.1685 -0.7242 H 1 UNK 0.0699 45 H19 10.0191 1.0260 -1.0847 H 1 UNK 0.0230 46 H20 10.8873 -0.3413 -0.4291 H 1 UNK 0.0230 47 H21 10.1418 0.8172 0.6457 H 1 UNK 0.0230 @BOND 1 1 18 1 2 2 13 1 3 2 14 1 4 3 11 1 5 4 12 1 6 5 17 2 7 6 23 1 8 6 24 1 9 7 24 2 10 8 13 1 11 8 16 ar 12 8 17 ar 13 9 17 ar 14 9 19 ar 15 10 19 1 16 10 24 am 17 11 12 1 18 11 13 1 19 12 14 1 20 14 15 1 21 16 18 ar 22 18 19 ar 23 20 21 1 24 20 22 1 25 21 23 1 26 22 25 1 27 3 26 1 28 4 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 25 45 1 47 25 46 1 48 25 47 1 @MOLECULE FDBD00952 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2944 1.9247 -1.4209 O.3 1 UNK -0.3819 2 O1 6.1604 -2.3805 -1.2417 O.3 1 UNK -0.5033 3 O2 7.9753 -1.6052 0.7158 O.3 1 UNK -0.5033 4 O3 -8.8614 -1.8056 0.3989 O.3 1 UNK -0.5068 5 N 0.7922 1.2844 -0.1473 N.4 1 UNK 0.2291 6 C -1.6573 1.2884 -0.2274 C.3 1 UNK -0.0123 7 C1 -2.9193 0.4350 -0.0821 C.3 1 UNK -0.0443 8 C2 -0.3972 0.4516 -0.0134 C.3 1 UNK -0.0336 9 C3 2.0011 0.5010 0.0644 C.3 1 UNK -0.0028 10 C4 -4.1834 1.2787 -0.2609 C.3 1 UNK -0.0275 11 C5 3.2521 1.3715 -0.1062 C.3 1 UNK 0.1198 12 C6 -5.4329 0.4543 -0.0846 C.ar 1 UNK -0.0471 13 C7 4.5177 0.5715 0.1111 C.ar 1 UNK -0.0104 14 C8 4.7551 -0.5442 -0.6729 C.ar 1 UNK -0.0107 15 C9 5.4106 0.9720 1.0900 C.ar 1 UNK -0.0523 16 C10 -5.9991 -0.1692 -1.1863 C.ar 1 UNK -0.0551 17 C11 -5.9967 0.3336 1.1768 C.ar 1 UNK -0.0551 18 C12 5.9215 -1.2822 -0.4719 C.ar 1 UNK 0.1586 19 C13 6.5770 0.2341 1.2911 C.ar 1 UNK -0.0162 20 C14 -7.1559 -0.9312 -1.0229 C.ar 1 UNK -0.0199 21 C15 -7.1535 -0.4286 1.3401 C.ar 1 UNK -0.0199 22 C16 6.8325 -0.8931 0.5101 C.ar 1 UNK 0.1582 23 C17 -7.7332 -1.0610 0.2403 C.ar 1 UNK 0.1169 24 H 2.4897 2.4425 -1.5799 H 1 UNK 0.2105 25 H1 5.5432 -2.6350 -1.8992 H 1 UNK 0.2923 26 H2 8.1547 -2.3636 0.1957 H 1 UNK 0.2923 27 H3 -9.2503 -2.2302 -0.3403 H 1 UNK 0.2921 28 H4 0.7546 2.0339 0.5435 H 1 UNK 0.2014 29 H5 0.8151 1.6707 -1.0910 H 1 UNK 0.2014 30 H6 -1.6819 2.0743 0.4983 H 1 UNK 0.0317 31 H7 -1.6326 1.6909 -1.2185 H 1 UNK 0.0317 32 H8 -2.9305 -0.0079 0.8918 H 1 UNK 0.0270 33 H9 -2.9064 -0.3197 -0.8405 H 1 UNK 0.0270 34 H10 -0.4199 0.0237 0.9671 H 1 UNK 0.0814 35 H11 -0.3645 -0.3231 -0.7508 H 1 UNK 0.0814 36 H12 2.0302 -0.2979 -0.6468 H 1 UNK 0.0843 37 H13 1.9874 0.1125 1.0613 H 1 UNK 0.0843 38 H14 -4.1823 1.7010 -1.2440 H 1 UNK 0.0313 39 H15 -4.1813 2.0454 0.4855 H 1 UNK 0.0313 40 H16 3.1967 2.1500 0.6258 H 1 UNK 0.0698 41 H17 4.0770 -0.8267 -1.3977 H 1 UNK 0.0659 42 H18 5.2156 1.8069 1.6644 H 1 UNK 0.0622 43 H19 -5.5683 -0.0703 -2.1189 H 1 UNK 0.0621 44 H20 -5.5642 0.8035 1.9874 H 1 UNK 0.0621 45 H21 7.2510 0.5220 2.0177 H 1 UNK 0.0655 46 H22 -7.5848 -1.3990 -1.8367 H 1 UNK 0.0654 47 H23 -7.5805 -0.5246 2.2747 H 1 UNK 0.0654 @BOND 1 1 11 1 2 2 18 1 3 3 22 1 4 4 23 1 5 5 8 1 6 5 9 1 7 6 7 1 8 6 8 1 9 7 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 16 ar 14 12 17 ar 15 13 14 ar 16 13 15 ar 17 14 18 ar 18 15 19 ar 19 16 20 ar 20 17 21 ar 21 18 22 ar 22 19 22 ar 23 20 23 ar 24 21 23 ar 25 1 24 1 26 2 25 1 27 3 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 11 40 1 42 14 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 19 45 1 47 20 46 1 48 21 47 1 @MOLECULE FDBD00953 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.5484 5.8098 0.4442 Cl 1 UNK -0.0835 2 O 2.2768 -4.5023 -0.1075 O.3 1 UNK -0.4951 3 N -5.0265 -0.4495 0.3391 N.4 1 UNK 0.2348 4 N1 -0.4000 -0.2074 -0.3382 N.pl3 1 UNK -0.3402 5 N2 3.5942 0.8453 0.3734 N.ar 1 UNK -0.2465 6 C -1.1155 0.2327 -1.4883 C.3 1 UNK 0.0180 7 C1 -2.6274 0.1250 -1.2476 C.3 1 UNK -0.0300 8 C2 -3.1033 1.0099 -0.0888 C.3 1 UNK -0.0109 9 C3 -4.6200 0.9268 0.0795 C.3 1 UNK -0.0319 10 C4 0.9546 0.1493 -0.0980 C.ar 1 UNK 0.0460 11 C5 -0.6916 -0.6188 -2.6806 C.3 1 UNK -0.0467 12 C6 -6.4788 -0.5359 0.5013 C.3 1 UNK -0.0348 13 C7 -4.3508 -0.9709 1.5284 C.3 1 UNK -0.0348 14 C8 1.9258 -0.8507 0.0139 C.ar 1 UNK 0.0253 15 C9 1.3045 1.4977 0.0261 C.ar 1 UNK 0.0219 16 C10 3.2518 -0.4520 0.2531 C.ar 1 UNK 0.0737 17 C11 2.6548 1.8046 0.2647 C.ar 1 UNK 0.0748 18 C12 -7.2008 0.0006 -0.7230 C.3 1 UNK -0.0245 19 C13 -4.7147 -2.4255 1.7731 C.3 1 UNK -0.0245 20 C14 1.6023 -2.2135 -0.1063 C.ar 1 UNK -0.0090 21 C15 0.3492 2.5235 -0.0818 C.ar 1 UNK -0.0494 22 C16 4.2232 -1.4431 0.3654 C.ar 1 UNK -0.0322 23 C17 3.0094 3.1452 0.3894 C.ar 1 UNK -0.0173 24 C18 2.5923 -3.1847 0.0101 C.ar 1 UNK 0.1208 25 C19 3.9053 -2.7983 0.2465 C.ar 1 UNK -0.0179 26 C20 0.7297 3.8559 0.0467 C.ar 1 UNK -0.0426 27 C21 2.0627 4.1671 0.2827 C.ar 1 UNK 0.0430 28 C22 3.3443 -5.4408 0.0225 C.3 1 UNK 0.0788 29 H -4.7555 -1.0184 -0.4630 H 1 UNK 0.2033 30 H1 -0.8615 -0.7808 0.3156 H 1 UNK 0.1464 31 H2 -0.8911 1.2596 -1.6884 H 1 UNK 0.0495 32 H3 -2.8671 -0.8932 -1.0224 H 1 UNK 0.0285 33 H4 -3.1221 0.4591 -2.1356 H 1 UNK 0.0285 34 H5 -2.8289 2.0247 -0.2884 H 1 UNK 0.0317 35 H6 -2.6418 0.6661 0.8133 H 1 UNK 0.0317 36 H7 -4.9181 1.5438 0.9013 H 1 UNK 0.0814 37 H8 -5.0888 1.2638 -0.8213 H 1 UNK 0.0814 38 H9 -0.9151 -1.6463 -2.4825 H 1 UNK 0.0247 39 H10 0.3602 -0.5074 -2.8425 H 1 UNK 0.0247 40 H11 -1.2225 -0.3001 -3.5532 H 1 UNK 0.0247 41 H12 -6.7692 0.0372 1.3569 H 1 UNK 0.0812 42 H13 -6.7451 -1.5644 0.6283 H 1 UNK 0.0812 43 H14 -4.6426 -0.3903 2.3785 H 1 UNK 0.0812 44 H15 -3.2940 -0.9073 1.3732 H 1 UNK 0.0812 45 H16 -6.9454 1.0299 -0.8651 H 1 UNK 0.0281 46 H17 -8.2576 -0.0884 -0.5813 H 1 UNK 0.0281 47 H18 -6.9078 -0.5618 -1.5848 H 1 UNK 0.0281 48 H19 -5.7699 -2.5076 1.9306 H 1 UNK 0.0281 49 H20 -4.1961 -2.7822 2.6384 H 1 UNK 0.0281 50 H21 -4.4344 -3.0112 0.9226 H 1 UNK 0.0281 51 H22 0.6252 -2.4953 -0.2818 H 1 UNK 0.0661 52 H23 -0.6399 2.2871 -0.2573 H 1 UNK 0.0625 53 H24 5.2027 -1.1697 0.5409 H 1 UNK 0.0640 54 H25 3.9964 3.3902 0.5651 H 1 UNK 0.0653 55 H26 4.6456 -3.5119 0.3343 H 1 UNK 0.0655 56 H27 0.0267 4.6072 -0.0328 H 1 UNK 0.0632 57 H28 2.9619 -6.4338 -0.0901 H 1 UNK 0.0660 58 H29 3.7932 -5.3388 0.9884 H 1 UNK 0.0660 59 H30 4.0780 -5.2534 -0.7334 H 1 UNK 0.0660 @BOND 1 1 27 1 2 2 24 1 3 2 28 1 4 3 9 1 5 3 12 1 6 3 13 1 7 4 6 1 8 4 10 1 9 5 16 ar 10 5 17 ar 11 6 7 1 12 6 11 1 13 7 8 1 14 8 9 1 15 10 14 ar 16 10 15 ar 17 12 18 1 18 13 19 1 19 14 16 ar 20 14 20 ar 21 15 17 ar 22 15 21 ar 23 16 22 ar 24 17 23 ar 25 20 24 ar 26 21 26 ar 27 22 25 ar 28 23 27 ar 29 24 25 ar 30 26 27 ar 31 3 29 1 32 4 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 11 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 13 43 1 46 13 44 1 47 18 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 22 53 1 56 23 54 1 57 25 55 1 58 26 56 1 59 28 57 1 60 28 58 1 61 28 59 1 @MOLECULE FDBD00954 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.2742 0.9409 -2.5357 Cl 1 UNK -0.0820 2 Cl1 -5.5574 -0.0587 -0.4728 Cl 1 UNK -0.0820 3 N 2.7887 1.7872 -1.0200 N.4 1 UNK 0.2303 4 C 0.2339 0.1242 1.2080 C.3 1 UNK 0.0099 5 C1 0.7143 1.5897 1.2172 C.3 1 UNK -0.0367 6 C2 2.9400 0.9883 0.2006 C.3 1 UNK 0.0032 7 C3 2.2278 1.6699 1.3760 C.3 1 UNK -0.0045 8 C4 1.1484 -0.8229 0.4352 C.ar 1 UNK -0.0315 9 C5 2.4234 -0.4196 -0.0136 C.ar 1 UNK 0.0038 10 C6 -1.2243 0.0837 0.7682 C.ar 1 UNK -0.0385 11 C7 0.7545 -2.1603 0.2358 C.ar 1 UNK -0.0575 12 C8 3.2423 -1.3415 -0.6912 C.ar 1 UNK -0.0530 13 C9 -1.5674 0.4785 -0.5206 C.ar 1 UNK -0.0382 14 C10 -2.2012 -0.3480 1.6593 C.ar 1 UNK -0.0565 15 C11 1.5796 -3.0634 -0.4348 C.ar 1 UNK -0.0615 16 C12 2.8214 -2.6526 -0.9032 C.ar 1 UNK -0.0613 17 C13 3.2758 3.1397 -0.8087 C.3 1 UNK -0.0443 18 C14 -2.9024 0.4411 -0.9229 C.ar 1 UNK 0.0595 19 C15 -3.5362 -0.3853 1.2572 C.ar 1 UNK -0.0417 20 C16 -3.8868 0.0092 -0.0341 C.ar 1 UNK 0.0593 21 H 1.8024 1.8224 -1.2777 H 1 UNK 0.2017 22 H1 3.3327 1.3543 -1.7663 H 1 UNK 0.2017 23 H2 0.2927 -0.2591 2.2052 H 1 UNK 0.0397 24 H3 0.2497 2.1047 2.0320 H 1 UNK 0.0276 25 H4 0.4460 2.0412 0.2850 H 1 UNK 0.0276 26 H5 3.9810 0.9199 0.4383 H 1 UNK 0.0903 27 H6 2.5105 1.1836 2.2862 H 1 UNK 0.0324 28 H7 2.5145 2.7006 1.3974 H 1 UNK 0.0324 29 H8 -0.1606 -2.4778 0.5920 H 1 UNK 0.0621 30 H9 4.1678 -1.0423 -1.0361 H 1 UNK 0.0622 31 H10 -0.8373 0.7977 -1.1764 H 1 UNK 0.0635 32 H11 -1.9393 -0.6395 2.6140 H 1 UNK 0.0621 33 H12 1.2678 -4.0360 -0.5829 H 1 UNK 0.0618 34 H13 3.4302 -3.3166 -1.4066 H 1 UNK 0.0618 35 H14 2.7116 3.6039 -0.0270 H 1 UNK 0.0777 36 H15 3.1656 3.7036 -1.7114 H 1 UNK 0.0777 37 H16 4.3089 3.1076 -0.5321 H 1 UNK 0.0777 38 H17 -4.2645 -0.7047 1.9149 H 1 UNK 0.0633 @BOND 1 1 18 1 2 2 20 1 3 3 6 1 4 3 17 1 5 4 5 1 6 4 8 1 7 4 10 1 8 5 7 1 9 6 7 1 10 6 9 1 11 8 9 ar 12 8 11 ar 13 9 12 ar 14 10 13 ar 15 10 14 ar 16 11 15 ar 17 12 16 ar 18 13 18 ar 19 14 19 ar 20 15 16 ar 21 18 20 ar 22 19 20 ar 23 3 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 17 37 1 40 19 38 1 @MOLECULE FDBD00955 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.2916 1.2704 0.2392 Cl 1 UNK -0.0835 2 N 1.0909 1.0916 -0.8074 N.4 1 UNK 0.2337 3 C 0.3181 -1.0166 0.1398 C.3 1 UNK 0.0385 4 C1 0.7011 -1.9615 -1.0183 C.3 1 UNK -0.0382 5 C2 0.6479 -2.1807 1.0972 C.3 1 UNK -0.0382 6 C3 1.3051 0.1430 0.2849 C.3 1 UNK -0.0113 7 C4 0.3445 -3.1325 -0.0788 C.3 1 UNK -0.0511 8 C5 -1.0989 -0.4412 0.1639 C.ar 1 UNK -0.0358 9 C6 2.7399 -0.4179 0.2725 C.3 1 UNK -0.0065 10 C7 3.8705 0.6114 0.4796 C.3 1 UNK -0.0416 11 C8 -1.6229 0.1185 1.3403 C.ar 1 UNK -0.0565 12 C9 -1.9010 -0.4597 -0.9889 C.ar 1 UNK -0.0565 13 C10 -0.2742 1.6146 -0.7697 C.3 1 UNK -0.0431 14 C11 1.3593 0.4557 -2.0968 C.3 1 UNK -0.0431 15 C12 3.6549 1.3540 1.8018 C.3 1 UNK -0.0625 16 C13 3.9619 1.6182 -0.6675 C.3 1 UNK -0.0625 17 C14 -2.9143 0.6455 1.3635 C.ar 1 UNK -0.0431 18 C15 -3.1923 0.0672 -0.9658 C.ar 1 UNK -0.0431 19 C16 -3.6990 0.6201 0.2105 C.ar 1 UNK 0.0410 20 H 1.7388 1.8707 -0.6904 H 1 UNK 0.2031 21 H1 1.7299 -1.9186 -1.3094 H 1 UNK 0.0276 22 H2 0.2691 -1.8662 -1.9926 H 1 UNK 0.0276 23 H3 -0.0149 -2.2752 1.9319 H 1 UNK 0.0276 24 H4 1.5706 -2.2249 1.6371 H 1 UNK 0.0276 25 H5 1.1531 0.6585 1.2101 H 1 UNK 0.0860 26 H6 0.9965 -3.9779 -0.1500 H 1 UNK 0.0266 27 H7 -0.5848 -3.6572 -0.1565 H 1 UNK 0.0266 28 H8 2.8979 -0.8918 -0.6737 H 1 UNK 0.0323 29 H9 2.7973 -1.0817 1.1098 H 1 UNK 0.0323 30 H10 4.7938 0.0711 0.5037 H 1 UNK 0.0297 31 H11 -1.0469 0.1402 2.1963 H 1 UNK 0.0621 32 H12 -1.5312 -0.8673 -1.8619 H 1 UNK 0.0621 33 H13 -0.9682 0.8093 -0.8912 H 1 UNK 0.0777 34 H14 -0.4070 2.3223 -1.5612 H 1 UNK 0.0777 35 H15 -0.4463 2.0949 0.1708 H 1 UNK 0.0777 36 H16 0.6874 -0.3653 -2.2363 H 1 UNK 0.0777 37 H17 2.3677 0.0984 -2.1152 H 1 UNK 0.0777 38 H18 1.2191 1.1687 -2.8822 H 1 UNK 0.0777 39 H19 2.7291 1.8891 1.7635 H 1 UNK 0.0232 40 H20 4.4586 2.0425 1.9593 H 1 UNK 0.0232 41 H21 3.6263 0.6491 2.6063 H 1 UNK 0.0232 42 H22 3.0526 2.1794 -0.7228 H 1 UNK 0.0232 43 H23 4.1154 1.0962 -1.5888 H 1 UNK 0.0232 44 H24 4.7816 2.2835 -0.4936 H 1 UNK 0.0232 45 H25 -3.2892 1.0542 2.2338 H 1 UNK 0.0632 46 H26 -3.7728 0.0480 -1.8188 H 1 UNK 0.0632 @BOND 1 1 19 1 2 2 6 1 3 2 13 1 4 2 14 1 5 3 4 1 6 3 5 1 7 3 6 1 8 3 8 1 9 4 7 1 10 5 7 1 11 6 9 1 12 8 11 ar 13 8 12 ar 14 9 10 1 15 10 15 1 16 10 16 1 17 11 17 ar 18 12 18 ar 19 17 19 ar 20 18 19 ar 21 2 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 16 44 1 46 17 45 1 47 18 46 1 @MOLECULE FDBD00956 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 F 0.8545 -8.0308 0.4913 F 1 UNK -0.2055 2 O 1.1131 5.6765 -0.6055 O.co2 1 UNK -0.5489 3 O1 2.9836 6.4488 -1.5105 O.co2 1 UNK -0.5489 4 N 3.2993 1.4454 -0.2918 N.4 1 UNK 0.2376 5 N1 5.7873 -3.2148 -0.2460 N.1 1 UNK -0.1956 6 C 2.8450 0.0472 -0.1909 C.3 1 UNK -0.0207 7 C1 3.0834 4.3390 -0.4201 C.3 1 UNK 0.0471 8 C2 2.2500 3.5473 0.6173 C.3 1 UNK 0.0113 9 C3 2.9072 2.1856 0.9245 C.3 1 UNK -0.0278 10 C4 3.3095 3.4872 -1.6903 C.3 1 UNK 0.0027 11 C5 2.7718 2.0514 -1.5275 C.3 1 UNK -0.0305 12 C6 3.2598 -0.7616 -1.4374 C.3 1 UNK -0.0079 13 C7 3.4338 -0.6374 1.0594 C.3 1 UNK -0.0079 14 C8 3.1948 -2.9046 -0.0697 C.3 1 UNK 0.0825 15 C9 2.6781 -2.1860 -1.3368 C.3 1 UNK -0.0253 16 C10 2.8584 -2.0631 1.1812 C.3 1 UNK -0.0253 17 C11 4.4370 4.7126 0.1960 C.ar 1 UNK -0.0351 18 C12 2.0579 4.3421 1.9237 C.3 1 UNK -0.0564 19 C13 2.3394 5.5681 -0.8787 C.2 1 UNK 0.0528 20 C14 2.5495 -4.2852 0.0722 C.ar 1 UNK -0.0273 21 C15 4.6403 -3.0777 -0.1681 C.1 1 UNK 0.0739 22 C16 5.5388 3.8648 0.0472 C.ar 1 UNK -0.0577 23 C17 4.5802 5.9049 0.9126 C.ar 1 UNK -0.0577 24 C18 2.7765 -5.0375 1.2286 C.ar 1 UNK -0.0544 25 C19 1.7344 -4.8077 -0.9366 C.ar 1 UNK -0.0544 26 C20 6.7723 4.2050 0.6078 C.ar 1 UNK -0.0615 27 C21 5.8123 6.2489 1.4737 C.ar 1 UNK -0.0615 28 C22 6.9099 5.3985 1.3206 C.ar 1 UNK -0.0617 29 C23 2.2015 -6.3025 1.3742 C.ar 1 UNK -0.0261 30 C24 1.1571 -6.0722 -0.7951 C.ar 1 UNK -0.0261 31 C25 1.3946 -6.8227 0.3593 C.ar 1 UNK 0.1234 32 H 4.3168 1.4852 -0.3504 H 1 UNK 0.2036 33 H1 1.7777 0.0687 -0.1177 H 1 UNK 0.0851 34 H2 1.2856 3.3814 0.1845 H 1 UNK 0.0362 35 H3 3.7819 2.3553 1.5170 H 1 UNK 0.0817 36 H4 2.1833 1.5907 1.4412 H 1 UNK 0.0817 37 H5 4.3591 3.4419 -1.8933 H 1 UNK 0.0329 38 H6 2.7785 3.9491 -2.4963 H 1 UNK 0.0329 39 H7 1.7032 2.0779 -1.4795 H 1 UNK 0.0815 40 H8 3.0864 1.4646 -2.3651 H 1 UNK 0.0815 41 H9 4.3272 -0.8143 -1.4905 H 1 UNK 0.0320 42 H10 2.8844 -0.2822 -2.3173 H 1 UNK 0.0320 43 H11 3.1756 -0.0725 1.9307 H 1 UNK 0.0320 44 H12 4.4989 -0.6881 0.9711 H 1 UNK 0.0320 45 H13 2.9704 -2.7456 -2.2007 H 1 UNK 0.0285 46 H14 1.6119 -2.1166 -1.2796 H 1 UNK 0.0285 47 H15 1.7953 -2.0035 1.2873 H 1 UNK 0.0285 48 H16 3.2947 -2.5348 2.0368 H 1 UNK 0.0285 49 H17 3.0110 4.5207 2.3760 H 1 UNK 0.0235 50 H18 1.4437 3.7802 2.5960 H 1 UNK 0.0235 51 H19 1.5856 5.2772 1.7061 H 1 UNK 0.0235 52 H20 5.4403 2.9829 -0.4796 H 1 UNK 0.0621 53 H21 3.7706 6.5345 1.0276 H 1 UNK 0.0621 54 H22 3.3727 -4.6559 1.9796 H 1 UNK 0.0622 55 H23 1.5581 -4.2561 -1.7908 H 1 UNK 0.0622 56 H24 7.5817 3.5747 0.4954 H 1 UNK 0.0618 57 H25 5.9116 7.1305 2.0009 H 1 UNK 0.0618 58 H26 7.8212 5.6516 1.7335 H 1 UNK 0.0618 59 H27 2.3727 -6.8521 2.2307 H 1 UNK 0.0646 60 H28 0.5556 -6.4517 -1.5429 H 1 UNK 0.0646 @BOND 1 31 1 1 2 19 2 ar 3 19 3 ar 4 6 4 1 5 4 9 1 6 4 11 1 7 21 5 3 8 12 6 1 9 13 6 1 10 8 7 1 11 10 7 1 12 7 17 1 13 7 19 1 14 9 8 1 15 8 18 1 16 11 10 1 17 15 12 1 18 16 13 1 19 14 15 1 20 14 16 1 21 20 14 1 22 14 21 1 23 17 22 ar 24 17 23 ar 25 24 20 ar 26 20 25 ar 27 22 26 ar 28 23 27 ar 29 29 24 ar 30 25 30 ar 31 26 28 ar 32 27 28 ar 33 29 31 ar 34 30 31 ar 35 4 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 18 49 1 53 18 50 1 54 18 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 28 58 1 62 29 59 1 63 30 60 1 @MOLECULE FDBD00957 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 O 1.9862 -0.0992 1.9501 O.2 1 UNK -0.2960 2 O1 5.5931 0.0558 -0.1101 O.2 1 UNK -0.2747 3 N 4.3150 -1.7228 -0.5939 N.am 1 UNK -0.3138 4 C 3.2526 0.4142 -0.0152 C.3 1 UNK 0.1045 5 C1 1.9553 -1.7785 0.2763 C.3 1 UNK 0.0312 6 C2 2.3555 -0.4433 0.8391 C.2 1 UNK 0.1524 7 C3 2.6114 0.7017 -1.3919 C.3 1 UNK -0.0351 8 C4 3.6465 1.7390 0.6820 C.3 1 UNK -0.0351 9 C5 4.4813 -0.4282 -0.2483 C.2 1 UNK 0.2264 10 C6 2.9765 -2.2658 -0.7752 C.3 1 UNK 0.0209 11 C7 0.5716 -1.6687 -0.3904 C.3 1 UNK -0.0542 12 C8 1.1960 1.2984 -1.2627 C.3 1 UNK -0.0639 13 C9 2.4231 2.6059 1.0399 C.3 1 UNK -0.0639 14 H 5.1011 -2.3011 -0.7236 H 1 UNK 0.1487 15 H1 1.9239 -2.4810 1.0827 H 1 UNK 0.0390 16 H2 2.5502 -0.2144 -1.9414 H 1 UNK 0.0277 17 H3 3.2250 1.4186 -1.8964 H 1 UNK 0.0277 18 H4 4.2814 2.2964 0.0254 H 1 UNK 0.0277 19 H5 4.1455 1.4893 1.5950 H 1 UNK 0.0277 20 H6 3.0353 -3.3327 -0.7185 H 1 UNK 0.0469 21 H7 2.6289 -1.9234 -1.7275 H 1 UNK 0.0469 22 H8 0.6178 -0.9637 -1.1940 H 1 UNK 0.0237 23 H9 -0.1470 -1.3404 0.3312 H 1 UNK 0.0237 24 H10 0.2825 -2.6257 -0.7718 H 1 UNK 0.0237 25 H11 0.5592 0.6005 -0.7603 H 1 UNK 0.0230 26 H12 0.8041 1.5012 -2.2375 H 1 UNK 0.0230 27 H13 1.2422 2.2077 -0.7006 H 1 UNK 0.0230 28 H14 1.9011 2.8730 0.1449 H 1 UNK 0.0230 29 H15 2.7491 3.4934 1.5409 H 1 UNK 0.0230 30 H16 1.7699 2.0531 1.6823 H 1 UNK 0.0230 @BOND 1 6 1 2 2 9 2 2 3 9 3 am 4 3 10 1 5 4 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 6 5 1 10 5 10 1 11 5 11 1 12 7 12 1 13 8 13 1 14 3 14 1 15 5 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 13 30 1 @MOLECULE FDBD00958 51 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0073 -1.6633 1.2595 O.3 1 UNK -0.3560 2 O1 -5.6032 1.5755 0.2665 O.3 1 UNK -0.3912 3 O2 5.3111 -0.8375 -0.0879 O.2 1 UNK -0.5074 4 N 5.2777 2.6830 0.0492 N.1 1 UNK -0.1911 5 C 1.1254 0.0882 -0.3107 C.3 1 UNK 0.0077 6 C1 1.5501 -1.3659 -0.0710 C.3 1 UNK 0.1095 7 C2 -0.3356 0.2536 0.2440 C.3 1 UNK -0.0295 8 C3 -1.3075 -0.8314 -0.3328 C.3 1 UNK -0.0341 9 C4 -2.6907 -0.6241 0.2924 C.3 1 UNK -0.0301 10 C5 -3.2773 0.7688 -0.0108 C.3 1 UNK -0.0030 11 C6 3.0094 -1.6586 0.2251 C.3 1 UNK 0.1463 12 C7 0.6419 -2.4364 -0.6046 C.3 1 UNK -0.0200 13 C8 -0.7739 -2.2491 -0.0633 C.3 1 UNK -0.0469 14 C9 -0.9091 1.6874 0.1022 C.3 1 UNK -0.0488 15 C10 -2.3541 1.8221 0.6160 C.3 1 UNK -0.0447 16 C11 2.1050 1.0685 0.4194 C.3 1 UNK -0.0062 17 C12 -3.8242 -1.5767 -0.0779 C.3 1 UNK -0.0470 18 C13 -4.6469 0.6187 0.6804 C.3 1 UNK 0.0609 19 C14 1.2043 0.3900 -1.8302 C.3 1 UNK -0.0562 20 C15 -5.0996 -0.8065 0.3097 C.3 1 UNK -0.0261 21 C16 3.9695 -0.5416 0.1079 C.2 1 UNK 0.1388 22 C17 -3.4657 1.0771 -1.5179 C.3 1 UNK -0.0569 23 C18 3.5729 0.7448 0.2123 C.2 1 UNK 0.0697 24 C19 4.5131 1.8136 0.1225 C.1 1 UNK 0.0982 25 H -5.2981 2.4636 0.5096 H 1 UNK 0.2098 26 H1 5.5883 -1.7296 -0.1606 H 1 UNK 0.2918 27 H2 -0.2571 0.0891 1.2984 H 1 UNK 0.0310 28 H3 -1.3793 -0.7269 -1.3953 H 1 UNK 0.0306 29 H4 -2.4250 -0.7979 1.3142 H 1 UNK 0.0310 30 H5 3.7523 -2.3557 -0.1021 H 1 UNK 0.0707 31 H6 1.0109 -3.3946 -0.3037 H 1 UNK 0.0294 32 H7 0.6176 -2.3717 -1.6724 H 1 UNK 0.0294 33 H8 -1.4215 -2.9581 -0.5353 H 1 UNK 0.0269 34 H9 -0.7466 -2.3977 0.9960 H 1 UNK 0.0269 35 H10 -0.8904 1.9593 -0.9325 H 1 UNK 0.0268 36 H11 -0.2998 2.3317 0.7010 H 1 UNK 0.0268 37 H12 -2.3576 1.6985 1.6788 H 1 UNK 0.0271 38 H13 -2.7175 2.7907 0.3426 H 1 UNK 0.0271 39 H14 1.8974 1.0317 1.4684 H 1 UNK 0.0327 40 H15 1.9405 2.0389 -0.0003 H 1 UNK 0.0327 41 H16 -3.7490 -2.4902 0.4742 H 1 UNK 0.0269 42 H17 -3.8084 -1.8536 -1.1113 H 1 UNK 0.0269 43 H18 -4.5596 0.7812 1.7344 H 1 UNK 0.0599 44 H19 0.5441 -0.2655 -2.3588 H 1 UNK 0.0236 45 H20 2.2067 0.2385 -2.1723 H 1 UNK 0.0236 46 H21 0.9165 1.4052 -2.0076 H 1 UNK 0.0236 47 H22 -5.5749 -1.2739 1.1467 H 1 UNK 0.0290 48 H23 -5.8061 -0.7940 -0.4938 H 1 UNK 0.0290 49 H24 -2.5077 1.1785 -1.9837 H 1 UNK 0.0236 50 H25 -4.0148 1.9886 -1.6296 H 1 UNK 0.0236 51 H26 -4.0046 0.2771 -1.9810 H 1 UNK 0.0236 @BOND 1 1 6 1 2 1 11 1 3 2 18 1 4 3 21 1 5 4 24 3 6 5 6 1 7 5 7 1 8 5 16 1 9 5 19 1 10 6 11 1 11 6 12 1 12 7 8 1 13 7 14 1 14 8 9 1 15 8 13 1 16 9 10 1 17 9 17 1 18 10 15 1 19 10 18 1 20 10 22 1 21 11 21 1 22 12 13 1 23 14 15 1 24 16 23 1 25 17 20 1 26 18 20 1 27 21 23 2 28 23 24 1 29 2 25 1 30 3 26 1 31 7 27 1 32 8 28 1 33 9 29 1 34 11 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 17 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 22 49 1 54 22 50 1 55 22 51 1 @MOLECULE FDBD00959 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.6934 0.0757 -2.6928 Cl 1 UNK -0.0831 2 Cl1 -4.7330 3.8524 0.5550 Cl 1 UNK -0.0835 3 Cl2 1.0397 2.7721 1.1594 Cl 1 UNK -0.0831 4 Cl3 6.2875 1.9490 0.2919 Cl 1 UNK -0.0835 5 O 0.1607 -0.5234 0.0470 O.3 1 UNK -0.3610 6 N -0.7125 -3.2719 0.5493 N.4 1 UNK -0.1848 7 N1 -0.0591 -5.2241 -0.2443 N.4 1 UNK -0.3096 8 C -1.1786 -0.9279 -0.2031 C.3 1 UNK 0.1444 9 C1 -1.5337 -2.0832 0.7439 C.3 1 UNK 0.1820 10 C2 -2.0817 0.2743 -0.0443 C.3 1 UNK 0.0056 11 C3 0.5777 0.4890 -0.8592 C.3 1 UNK 0.0751 12 C4 -2.7934 0.7806 -1.1204 C.3 1 UNK 0.0482 13 C5 -2.1726 0.8509 1.2136 C.3 1 UNK -0.0531 14 C6 1.9885 0.8755 -0.5519 C.3 1 UNK -0.0035 15 C7 0.4597 -3.5386 1.1794 C.3 1 UNK 0.1887 16 C8 -0.9922 -4.2995 -0.2935 C.3 1 UNK 0.2454 17 C9 -3.6166 1.8914 -0.9347 C.3 1 UNK -0.0247 18 C10 -2.9957 1.9616 1.3991 C.3 1 UNK -0.0430 19 C11 -3.7177 2.4818 0.3250 C.3 1 UNK 0.0424 20 C12 0.8487 -4.7561 0.6725 C.3 1 UNK 0.0703 21 C13 2.2878 1.8976 0.3491 C.3 1 UNK 0.0477 22 C14 3.0183 0.1856 -1.1914 C.3 1 UNK -0.0536 23 C15 3.6172 2.2297 0.6101 C.3 1 UNK -0.0247 24 C16 4.3475 0.5178 -0.9304 C.3 1 UNK -0.0430 25 C17 4.6470 1.5398 -0.0295 C.3 1 UNK 0.0424 26 H -0.0201 -6.0662 -0.7528 H 1 UNK 0.1705 27 H1 -1.3051 -1.2918 -1.2013 H 1 UNK 0.0711 28 H2 -1.4068 -1.7458 1.7513 H 1 UNK 0.1061 29 H3 -2.5446 -2.3626 0.5321 H 1 UNK 0.1061 30 H4 -0.0576 1.3439 -0.7572 H 1 UNK 0.0611 31 H5 0.5171 0.1202 -1.8618 H 1 UNK 0.0611 32 H6 -1.6364 0.4619 2.0049 H 1 UNK 0.0622 33 H7 0.9481 -2.9591 1.8799 H 1 UNK 0.1392 34 H8 -1.8294 -4.3482 -0.8950 H 1 UNK 0.1598 35 H9 -4.1508 2.2764 -1.7293 H 1 UNK 0.0647 36 H10 -3.0705 2.3985 2.3311 H 1 UNK 0.0632 37 H11 1.7108 -5.2532 0.9458 H 1 UNK 0.0869 38 H12 2.7967 -0.5707 -1.8577 H 1 UNK 0.0622 39 H13 3.8388 2.9859 1.2765 H 1 UNK 0.0647 40 H14 5.1094 0.0075 -1.4038 H 1 UNK 0.0632 @BOND 1 1 12 1 2 2 19 1 3 3 21 1 4 4 25 1 5 5 8 1 6 5 11 1 7 6 9 1 8 6 15 1 9 6 16 1 10 7 16 1 11 7 20 1 12 8 9 1 13 8 10 1 14 10 12 1 15 10 13 1 16 11 14 1 17 12 17 1 18 13 18 1 19 14 21 1 20 14 22 1 21 15 20 1 22 17 19 1 23 18 19 1 24 21 23 1 25 22 24 1 26 23 25 1 27 24 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 11 30 1 33 11 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 20 37 1 40 22 38 1 41 23 39 1 42 24 40 1 @MOLECULE FDBD00960 217 217 0 0 0 SMALL USER_CHARGES @ATOM 1 S 14.0537 12.9806 1.8322 S.3 1 UNK -0.0405 2 S1 27.2548 5.8641 -0.4939 S.3 1 UNK -0.0405 3 S2 24.4248 -0.1561 0.5804 S.3 1 UNK -0.0405 4 S3 3.1440 7.6373 -0.0091 S.3 1 UNK -0.0405 5 S4 -4.0257 2.8195 0.2864 S.3 1 UNK -0.0405 6 O 17.0474 8.7824 -1.1541 O.2 1 UNK -0.2738 7 O1 20.2290 7.2295 1.4614 O.2 1 UNK -0.2738 8 O2 15.1971 7.7491 0.9454 O.2 1 UNK -0.2738 9 O3 10.9132 8.1446 -1.2316 O.2 1 UNK -0.2738 10 O4 22.1333 3.4253 -0.1063 O.2 1 UNK -0.2738 11 O5 9.4795 5.6310 0.2441 O.2 1 UNK -0.2738 12 O6 13.9142 3.1751 0.3367 O.3 1 UNK -0.3897 13 O7 17.5142 3.1045 2.0242 O.2 1 UNK -0.2738 14 O8 4.1933 2.1736 1.9266 O.3 1 UNK -0.3897 15 O9 16.4739 5.8146 -1.7450 O.2 1 UNK -0.2737 16 O10 5.0753 4.9344 -1.5635 O.2 1 UNK -0.2737 17 O11 2.9251 3.3556 -1.2074 O.2 1 UNK -0.2738 18 O12 -0.0725 2.5477 2.4868 O.2 1 UNK -0.2758 19 O13 13.1015 14.0616 2.0848 O.3 1 UNK -0.7204 20 O14 15.3870 13.4238 2.1872 O.2 1 UNK -0.1805 21 O15 14.0106 12.6193 0.4290 O.2 1 UNK -0.1805 22 O16 28.3981 4.9960 -0.2585 O.3 1 UNK -0.7204 23 O17 27.7204 7.1631 -0.9373 O.2 1 UNK -0.1805 24 O18 26.5055 6.0147 0.7376 O.2 1 UNK -0.1805 25 O19 25.1248 1.1279 0.5119 O.3 1 UNK -0.7204 26 O20 24.6147 -0.7464 1.8916 O.2 1 UNK -0.1805 27 O21 24.9479 -1.0506 -0.4334 O.2 1 UNK -0.1805 28 O22 2.7220 9.0324 -0.1598 O.3 1 UNK -0.7204 29 O23 2.8652 6.9118 -1.2335 O.2 1 UNK -0.1805 30 O24 2.4214 7.0392 1.0964 O.2 1 UNK -0.1805 31 O25 -4.6857 4.1024 0.5125 O.3 1 UNK -0.7204 32 O26 -4.6680 2.1387 -0.8210 O.2 1 UNK -0.1805 33 O27 -4.1261 2.0073 1.4835 O.2 1 UNK -0.1805 34 N 18.7884 9.0692 0.2645 N.am 1 UNK -0.3025 35 N1 15.2519 9.9653 0.4718 N.am 1 UNK -0.3025 36 N2 21.4947 6.6983 -0.3336 N.am 1 UNK -0.3023 37 N3 12.8605 7.4191 -0.3286 N.am 1 UNK -0.3023 38 N4 10.1046 5.6897 -1.9329 N.am 1 UNK -0.3024 39 N5 20.3096 4.3746 0.8495 N.am 1 UNK -0.3023 40 N6 17.4901 4.0458 -0.0332 N.am 1 UNK -0.3003 41 N7 6.9428 4.9305 -0.2872 N.am 1 UNK -0.3022 42 N8 14.3276 5.1725 -1.4329 N.am 1 UNK -0.3136 43 N9 12.1779 11.2201 2.6401 N.4 1 UNK 0.2422 44 N10 25.0710 6.0329 -2.0602 N.4 1 UNK 0.2422 45 N11 3.4476 4.5299 0.6687 N.am 1 UNK -0.3003 46 N12 0.6002 4.1818 1.1098 N.am 1 UNK -0.3038 47 N13 22.1179 0.9987 1.3226 N.4 1 UNK 0.2422 48 N14 5.6502 8.2467 -0.7609 N.4 1 UNK 0.2422 49 N15 -2.1585 3.8655 -1.3519 N.4 1 UNK 0.2422 50 C 16.6615 10.0636 0.8050 C.3 1 UNK 0.0996 51 C1 19.6798 8.2914 -0.5747 C.3 1 UNK 0.0996 52 C2 17.1206 11.5359 0.8216 C.3 1 UNK -0.0236 53 C3 20.5676 9.2358 -1.4103 C.3 1 UNK -0.0236 54 C4 16.8918 12.2108 -0.5456 C.3 1 UNK -0.0446 55 C5 21.2013 10.3324 -0.5300 C.3 1 UNK -0.0446 56 C6 17.5134 9.2449 -0.1254 C.2 1 UNK 0.2340 57 C7 13.1920 8.7352 0.1830 C.3 1 UNK 0.1042 58 C8 20.4922 7.3583 0.2758 C.2 1 UNK 0.2340 59 C9 22.2570 5.7335 0.4367 C.3 1 UNK 0.1042 60 C10 14.6391 8.7699 0.5749 C.2 1 UNK 0.2341 61 C11 11.5037 5.8778 -1.5923 C.3 1 UNK 0.1008 62 C12 12.3104 9.1087 1.3884 C.3 1 UNK 0.0144 63 C13 23.7271 5.6960 -0.0264 C.3 1 UNK 0.0144 64 C14 16.9253 13.7400 -0.3724 C.3 1 UNK -0.0626 65 C15 17.9966 11.7963 -1.5354 C.3 1 UNK -0.0626 66 C16 21.7952 11.4305 -1.4318 C.3 1 UNK -0.0626 67 C17 22.3201 9.7317 0.3429 C.3 1 UNK -0.0626 68 C18 12.3767 5.6468 -2.8439 C.3 1 UNK -0.0103 69 C19 19.5602 3.1319 0.8280 C.3 1 UNK 0.1042 70 C20 11.7280 7.2565 -1.0356 C.2 1 UNK 0.2340 71 C21 21.5675 4.3989 0.3662 C.2 1 UNK 0.2341 72 C22 7.7638 5.4453 -1.3727 C.3 1 UNK 0.1042 73 C23 -3.3780 -0.4540 -0.2791 C.3 1 UNK -0.0441 74 C24 11.9719 10.6088 1.3190 C.3 1 UNK -0.0300 75 C25 -2.1132 -0.3995 0.5980 C.3 1 UNK -0.0505 76 C26 13.8622 5.9549 -2.5628 C.3 1 UNK 0.0138 77 C27 23.8197 5.4577 -1.5459 C.3 1 UNK -0.0300 78 C28 20.0751 2.2010 1.9437 C.3 1 UNK 0.0144 79 C29 -0.9817 0.3026 -0.1743 C.3 1 UNK -0.0524 80 C30 16.0620 4.3130 0.0356 C.3 1 UNK 0.1252 81 C31 9.1947 5.5961 -0.9429 C.2 1 UNK 0.2341 82 C32 7.2499 6.7934 -1.9190 C.3 1 UNK 0.0144 83 C33 0.2416 0.4599 0.7459 C.3 1 UNK -0.0448 84 C34 18.0955 3.4271 0.9998 C.2 1 UNK 0.2342 85 C35 4.8516 4.1494 0.6595 C.3 1 UNK 0.1252 86 C36 -4.5695 -0.9411 0.5668 C.3 1 UNK -0.0533 87 C37 1.1831 4.5679 -0.1660 C.3 1 UNK 0.1041 88 C38 15.3020 2.9674 0.0591 C.3 1 UNK 0.0792 89 C39 15.6402 5.1719 -1.1279 C.2 1 UNK 0.2359 90 C40 20.6507 0.9240 1.3086 C.3 1 UNK -0.0300 91 C41 0.9051 1.8208 0.4657 C.3 1 UNK 0.0240 92 C42 -3.1560 -1.4057 -1.4707 C.3 1 UNK -0.0624 93 C43 5.6324 4.7043 -0.5021 C.2 1 UNK 0.2365 94 C44 7.0498 7.7991 -0.7695 C.3 1 UNK -0.0300 95 C45 5.1220 2.6572 0.9515 C.3 1 UNK 0.0792 96 C46 0.2936 4.1422 -1.3520 C.3 1 UNK 0.0144 97 C47 2.6033 4.0898 -0.2866 C.2 1 UNK 0.2342 98 C48 0.4417 2.8798 1.4326 C.2 1 UNK 0.2136 99 C49 -5.8834 -0.7331 -0.2101 C.3 1 UNK -0.0650 100 C50 13.5988 11.5426 2.8447 C.3 1 UNK 0.0750 101 C51 -1.0708 4.8491 -1.2466 C.3 1 UNK -0.0300 102 C52 15.4701 2.2092 -1.2720 C.3 1 UNK -0.0367 103 C53 26.1977 5.1321 -1.7771 C.3 1 UNK 0.0750 104 C54 5.0270 1.7984 -0.3241 C.3 1 UNK -0.0367 105 C55 22.6521 0.1037 0.2880 C.3 1 UNK 0.0750 106 C56 4.9261 7.5844 0.3338 C.3 1 UNK 0.0750 107 C57 -2.2746 3.1035 -0.1003 C.3 1 UNK 0.0750 108 H 13.8202 3.6526 1.1758 H 1 UNK 0.2099 109 H1 4.2549 2.7157 2.7286 H 1 UNK 0.2099 110 H2 19.1119 9.4626 1.1070 H 1 UNK 0.1495 111 H3 14.7517 10.7597 0.1752 H 1 UNK 0.1495 112 H4 21.7059 6.8664 -1.2804 H 1 UNK 0.1495 113 H5 13.4571 6.6542 -0.1604 H 1 UNK 0.1495 114 H6 9.8243 5.6313 -2.8748 H 1 UNK 0.1495 115 H7 19.9023 5.1933 1.2142 H 1 UNK 0.1495 116 H8 18.0089 4.3140 -0.8258 H 1 UNK 0.1496 117 H9 7.3408 4.7495 0.5949 H 1 UNK 0.1495 118 H10 13.6914 4.6479 -0.8950 H 1 UNK 0.1487 119 H11 11.8748 10.5671 3.3627 H 1 UNK 0.2030 120 H12 11.6340 12.0814 2.6927 H 1 UNK 0.2030 121 H13 25.2380 6.9330 -1.6104 H 1 UNK 0.2030 122 H14 24.9900 6.1577 -3.0693 H 1 UNK 0.2030 123 H15 3.1088 5.1171 1.3826 H 1 UNK 0.1496 124 H16 0.3177 4.8782 1.7458 H 1 UNK 0.1495 125 H17 22.4663 0.7108 2.2370 H 1 UNK 0.2030 126 H18 22.4160 1.9564 1.1372 H 1 UNK 0.2030 127 H19 5.2122 8.0080 -1.6506 H 1 UNK 0.2030 128 H20 5.6190 9.2571 -0.6245 H 1 UNK 0.2030 129 H21 -1.9601 3.2243 -2.1199 H 1 UNK 0.2030 130 H22 -3.0357 4.3558 -1.5264 H 1 UNK 0.2030 131 H23 16.7869 9.6613 1.7885 H 1 UNK 0.0594 132 H24 19.1114 7.6949 -1.2574 H 1 UNK 0.0594 133 H25 18.1635 11.5729 1.0582 H 1 UNK 0.0290 134 H26 16.5462 12.0600 1.5567 H 1 UNK 0.0290 135 H27 19.9690 9.6986 -2.1669 H 1 UNK 0.0290 136 H28 21.3541 8.6591 -1.8506 H 1 UNK 0.0290 137 H29 15.9407 11.9037 -0.9278 H 1 UNK 0.0296 138 H30 20.4474 10.7495 0.1045 H 1 UNK 0.0296 139 H31 13.0090 9.4522 -0.5899 H 1 UNK 0.0596 140 H32 22.2926 6.0229 1.4662 H 1 UNK 0.0596 141 H33 11.7804 5.1681 -0.8408 H 1 UNK 0.0595 142 H34 12.8381 8.9020 2.2960 H 1 UNK 0.0340 143 H35 11.4080 8.5341 1.3670 H 1 UNK 0.0340 144 H36 24.2349 4.9044 0.4838 H 1 UNK 0.0340 145 H37 24.1807 6.6383 0.1998 H 1 UNK 0.0340 146 H38 17.8802 14.0348 0.0099 H 1 UNK 0.0232 147 H39 16.1593 14.0382 0.3126 H 1 UNK 0.0232 148 H40 16.7597 14.2099 -1.3193 H 1 UNK 0.0232 149 H41 18.9489 12.1023 -1.1555 H 1 UNK 0.0232 150 H42 17.8224 12.2654 -2.4812 H 1 UNK 0.0232 151 H43 17.9859 10.7333 -1.6571 H 1 UNK 0.0232 152 H44 22.5477 11.0056 -2.0627 H 1 UNK 0.0232 153 H45 22.2303 12.1953 -0.8230 H 1 UNK 0.0232 154 H46 21.0202 11.8535 -2.0362 H 1 UNK 0.0232 155 H47 23.0774 9.3128 -0.2864 H 1 UNK 0.0232 156 H48 21.9120 8.9654 0.9683 H 1 UNK 0.0232 157 H49 22.7478 10.4998 0.9528 H 1 UNK 0.0232 158 H50 12.0322 6.2850 -3.6306 H 1 UNK 0.0303 159 H51 12.2949 4.6175 -3.1246 H 1 UNK 0.0303 160 H52 19.6962 2.6377 -0.1113 H 1 UNK 0.0596 161 H53 7.6992 4.7243 -2.1606 H 1 UNK 0.0596 162 H54 -3.5870 0.5255 -0.6557 H 1 UNK 0.0298 163 H55 12.6082 11.0851 0.6026 H 1 UNK 0.0815 164 H56 10.9501 10.7303 1.0255 H 1 UNK 0.0815 165 H57 -1.8098 -1.3946 0.8483 H 1 UNK 0.0268 166 H58 -2.3244 0.1456 1.4942 H 1 UNK 0.0268 167 H59 14.4442 5.7102 -3.4267 H 1 UNK 0.0463 168 H60 13.9677 6.9953 -2.3361 H 1 UNK 0.0463 169 H61 23.8038 4.4061 -1.7430 H 1 UNK 0.0815 170 H62 22.9882 5.9257 -2.0302 H 1 UNK 0.0815 171 H63 19.2674 1.9436 2.5967 H 1 UNK 0.0340 172 H64 20.8375 2.6992 2.5054 H 1 UNK 0.0340 173 H65 -1.3137 1.2678 -0.4955 H 1 UNK 0.0265 174 H66 -0.7141 -0.2832 -1.0288 H 1 UNK 0.0265 175 H67 15.8283 4.8514 0.9302 H 1 UNK 0.0621 176 H68 6.3162 6.6384 -2.4180 H 1 UNK 0.0340 177 H69 7.9720 7.1880 -2.6029 H 1 UNK 0.0340 178 H70 0.9403 -0.3270 0.5521 H 1 UNK 0.0270 179 H71 -0.0662 0.4107 1.7695 H 1 UNK 0.0270 180 H72 5.2550 4.6488 1.5155 H 1 UNK 0.0621 181 H73 -4.6061 -0.3862 1.4809 H 1 UNK 0.0265 182 H74 -4.4476 -1.9824 0.7806 H 1 UNK 0.0265 183 H75 1.2237 5.6366 -0.2006 H 1 UNK 0.0596 184 H76 15.7233 2.3699 0.8403 H 1 UNK 0.0614 185 H77 20.3302 0.0700 1.8679 H 1 UNK 0.0815 186 H78 20.3041 0.8355 0.3002 H 1 UNK 0.0815 187 H79 0.6580 2.1282 -0.5290 H 1 UNK 0.0358 188 H80 1.9625 1.7050 0.5814 H 1 UNK 0.0358 189 H81 -2.9458 -2.3897 -1.1069 H 1 UNK 0.0232 190 H82 -2.3305 -1.0579 -2.0559 H 1 UNK 0.0232 191 H83 -4.0376 -1.4302 -2.0766 H 1 UNK 0.0232 192 H84 7.2812 7.3282 0.1630 H 1 UNK 0.0815 193 H85 7.6965 8.6400 -0.9094 H 1 UNK 0.0815 194 H86 6.1198 2.5774 1.3294 H 1 UNK 0.0614 195 H87 0.1495 3.0822 -1.3279 H 1 UNK 0.0340 196 H88 0.7681 4.4155 -2.2713 H 1 UNK 0.0340 197 H89 -6.0092 0.3073 -0.4260 H 1 UNK 0.0230 198 H90 -6.7059 -1.0765 0.3818 H 1 UNK 0.0230 199 H91 -5.8477 -1.2856 -1.1257 H 1 UNK 0.0230 200 H92 13.7672 11.7673 3.8772 H 1 UNK 0.1060 201 H93 14.1971 10.7036 2.5567 H 1 UNK 0.1060 202 H94 -1.1375 5.3511 -0.3040 H 1 UNK 0.0815 203 H95 -1.1608 5.5576 -2.0434 H 1 UNK 0.0815 204 H96 15.0545 2.7904 -2.0685 H 1 UNK 0.0255 205 H97 14.9622 1.2693 -1.2137 H 1 UNK 0.0255 206 H98 16.5104 2.0415 -1.4580 H 1 UNK 0.0255 207 H99 25.8232 4.1898 -1.4353 H 1 UNK 0.1060 208 H100 26.7701 4.9874 -2.6695 H 1 UNK 0.1060 209 H101 4.0362 1.8610 -0.7232 H 1 UNK 0.0255 210 H102 5.2519 0.7798 -0.0859 H 1 UNK 0.0255 211 H103 5.7269 2.1580 -1.0491 H 1 UNK 0.0255 212 H104 22.1413 -0.8356 0.3288 H 1 UNK 0.1060 213 H105 22.5076 0.5431 -0.6769 H 1 UNK 0.1060 214 H106 5.2457 6.5660 0.4094 H 1 UNK 0.1060 215 H107 5.1294 8.0886 1.2554 H 1 UNK 0.1060 216 H108 -1.7778 2.1622 -0.2101 H 1 UNK 0.1060 217 H109 -1.8227 3.6590 0.6948 H 1 UNK 0.1060 @BOND 1 1 19 1 2 1 20 2 3 1 21 2 4 100 1 1 5 2 22 1 6 2 23 2 7 2 24 2 8 103 2 1 9 3 25 1 10 3 26 2 11 3 27 2 12 105 3 1 13 4 28 1 14 4 29 2 15 4 30 2 16 106 4 1 17 5 31 1 18 5 32 2 19 5 33 2 20 107 5 1 21 56 6 2 22 58 7 2 23 60 8 2 24 70 9 2 25 71 10 2 26 81 11 2 27 88 12 1 28 84 13 2 29 95 14 1 30 89 15 2 31 93 16 2 32 97 17 2 33 98 18 2 34 34 51 1 35 56 34 am 36 35 50 1 37 60 35 am 38 58 36 am 39 36 59 1 40 37 57 1 41 70 37 am 42 38 61 1 43 81 38 am 44 69 39 1 45 39 71 am 46 80 40 1 47 40 84 am 48 41 72 1 49 93 41 am 50 76 42 1 51 42 89 am 52 74 43 1 53 43 100 1 54 77 44 1 55 44 103 1 56 45 85 1 57 97 45 am 58 87 46 1 59 46 98 am 60 90 47 1 61 47 105 1 62 94 48 1 63 48 106 1 64 101 49 1 65 49 107 1 66 50 52 1 67 50 56 1 68 51 53 1 69 51 58 1 70 52 54 1 71 53 55 1 72 54 64 1 73 54 65 1 74 55 66 1 75 55 67 1 76 57 60 1 77 57 62 1 78 59 63 1 79 71 59 1 80 61 68 1 81 61 70 1 82 62 74 1 83 63 77 1 84 68 76 1 85 69 78 1 86 84 69 1 87 72 81 1 88 72 82 1 89 75 73 1 90 73 86 1 91 73 92 1 92 79 75 1 93 78 90 1 94 83 79 1 95 80 88 1 96 89 80 1 97 82 94 1 98 91 83 1 99 85 93 1 100 85 95 1 101 86 99 1 102 96 87 1 103 87 97 1 104 88 102 1 105 98 91 1 106 95 104 1 107 96 101 1 108 12 108 1 109 14 109 1 110 34 110 1 111 35 111 1 112 36 112 1 113 37 113 1 114 38 114 1 115 39 115 1 116 40 116 1 117 41 117 1 118 42 118 1 119 43 119 1 120 43 120 1 121 44 121 1 122 44 122 1 123 45 123 1 124 46 124 1 125 47 125 1 126 47 126 1 127 48 127 1 128 48 128 1 129 49 129 1 130 49 130 1 131 50 131 1 132 51 132 1 133 52 133 1 134 52 134 1 135 53 135 1 136 53 136 1 137 54 137 1 138 55 138 1 139 57 139 1 140 59 140 1 141 61 141 1 142 62 142 1 143 62 143 1 144 63 144 1 145 63 145 1 146 64 146 1 147 64 147 1 148 64 148 1 149 65 149 1 150 65 150 1 151 65 151 1 152 66 152 1 153 66 153 1 154 66 154 1 155 67 155 1 156 67 156 1 157 67 157 1 158 68 158 1 159 68 159 1 160 69 160 1 161 72 161 1 162 73 162 1 163 74 163 1 164 74 164 1 165 75 165 1 166 75 166 1 167 76 167 1 168 76 168 1 169 77 169 1 170 77 170 1 171 78 171 1 172 78 172 1 173 79 173 1 174 79 174 1 175 80 175 1 176 82 176 1 177 82 177 1 178 83 178 1 179 83 179 1 180 85 180 1 181 86 181 1 182 86 182 1 183 87 183 1 184 88 184 1 185 90 185 1 186 90 186 1 187 91 187 1 188 91 188 1 189 92 189 1 190 92 190 1 191 92 191 1 192 94 192 1 193 94 193 1 194 95 194 1 195 96 195 1 196 96 196 1 197 99 197 1 198 99 198 1 199 99 199 1 200 100 200 1 201 100 201 1 202 101 202 1 203 101 203 1 204 102 204 1 205 102 205 1 206 102 206 1 207 103 207 1 208 103 208 1 209 104 209 1 210 104 210 1 211 104 211 1 212 105 212 1 213 105 213 1 214 106 214 1 215 106 215 1 216 107 216 1 217 107 217 1 @MOLECULE FDBD00961 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.7028 1.1939 -1.6963 S.3 1 UNK -0.1310 2 O 0.2661 0.0799 2.7120 O.2 1 UNK -0.2731 3 O1 -5.2666 0.3533 -0.9703 O.3 1 UNK -0.4460 4 O2 -2.8890 -0.2047 2.9069 O.co2 1 UNK -0.5433 5 O3 -2.7613 -2.1368 1.6900 O.co2 1 UNK -0.5433 6 O4 3.2661 0.8190 1.8701 O.2 1 UNK -0.2683 7 O5 4.9375 -1.8039 -1.3185 O.2 1 UNK -0.4611 8 O6 4.7147 2.2778 -0.4803 O.2 1 UNK -0.3964 9 O7 -6.8707 -1.2836 -1.1880 O.2 1 UNK -0.2267 10 N -1.0940 0.6581 0.8745 N.am 1 UNK -0.2533 11 N1 1.8251 1.1082 0.0400 N.am 1 UNK -0.2963 12 N2 4.8913 0.9338 -0.8375 N.2 1 UNK -0.0763 13 N3 -7.3956 0.9360 -1.4789 N.am 1 UNK -0.2950 14 C -0.6787 1.7563 0.0211 C.3 1 UNK 0.1041 15 C1 0.6814 1.6810 0.7490 C.3 1 UNK 0.1286 16 C2 -0.0264 0.6758 1.7018 C.2 1 UNK 0.2438 17 C3 -2.2487 -0.0357 0.7036 C.2 1 UNK 0.0631 18 C4 -2.9607 0.0482 -0.4455 C.2 1 UNK 0.0004 19 C5 -2.4913 0.8318 -1.6693 C.3 1 UNK 0.0219 20 C6 -4.2912 -0.6257 -0.6806 C.3 1 UNK 0.1180 21 C7 -2.6566 -0.9314 1.7961 C.2 1 UNK 0.0860 22 C8 2.9950 0.7396 0.6825 C.2 1 UNK 0.2699 23 C9 4.0249 0.1648 -0.2514 C.2 1 UNK 0.2059 24 C10 4.0086 -1.2809 -0.4759 C.ar 1 UNK 0.1612 25 C11 -6.5393 -0.1031 -1.2101 C.2 1 UNK 0.3980 26 C12 3.1961 -2.2725 0.0228 C.ar 1 UNK -0.0141 27 C13 3.6554 -3.4824 -0.5502 C.ar 1 UNK -0.0232 28 C14 4.7157 -3.1440 -1.3581 C.ar 1 UNK 0.0926 29 C15 5.6950 3.0471 -1.1594 C.3 1 UNK 0.1072 30 H 1.7606 0.9794 -0.9339 H 1 UNK 0.1499 31 H1 -7.0610 1.8619 -1.4800 H 1 UNK 0.1482 32 H2 -8.3442 0.7552 -1.6705 H 1 UNK 0.1482 33 H3 -1.1709 2.7019 -0.0712 H 1 UNK 0.0644 34 H4 1.1815 2.5746 1.0593 H 1 UNK 0.0622 35 H5 -2.7300 0.2618 -2.5428 H 1 UNK 0.0424 36 H6 -2.9925 1.7766 -1.6361 H 1 UNK 0.0424 37 H7 -4.2082 -1.3023 -1.5054 H 1 UNK 0.0747 38 H8 -4.5777 -1.1680 0.1962 H 1 UNK 0.0747 39 H9 2.4102 -2.1575 0.6818 H 1 UNK 0.0656 40 H10 3.2721 -4.4277 -0.3934 H 1 UNK 0.0649 41 H11 5.2664 -3.8146 -1.9168 H 1 UNK 0.1029 42 H12 5.5798 4.0792 -0.9018 H 1 UNK 0.0687 43 H13 5.5735 2.9274 -2.2157 H 1 UNK 0.0687 44 H14 6.6708 2.7147 -0.8727 H 1 UNK 0.0687 @BOND 1 1 14 1 2 1 19 1 3 2 16 2 4 3 20 1 5 3 25 1 6 4 21 ar 7 5 21 ar 8 6 22 2 9 7 24 ar 10 7 28 ar 11 8 12 1 12 8 29 1 13 9 25 2 14 10 14 1 15 10 16 am 16 10 17 1 17 11 15 1 18 11 22 am 19 12 23 2 20 13 25 am 21 14 15 1 22 15 16 1 23 17 18 2 24 17 21 1 25 18 19 1 26 18 20 1 27 22 23 1 28 23 24 1 29 24 26 ar 30 26 27 ar 31 27 28 ar 32 11 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 26 39 1 42 27 40 1 43 28 41 1 44 29 42 1 45 29 43 1 46 29 44 1 @MOLECULE FDBD00962 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5276 2.0829 -0.2217 O.3 1 UNK -0.4914 2 O1 -5.8545 -0.3546 -0.1167 O.3 1 UNK -0.4914 3 O2 4.8417 0.2406 -1.8690 O.3 1 UNK -0.4914 4 O3 6.0567 0.2340 0.6304 O.3 1 UNK -0.4915 5 N 0.4372 -1.3593 0.3747 N.ar 1 UNK -0.2589 6 C -1.7011 -0.2237 0.1452 C.ar 1 UNK 0.0074 7 C1 0.4870 1.0271 0.1903 C.3 1 UNK 0.0155 8 C2 -0.3079 -0.2394 0.2378 C.ar 1 UNK 0.0534 9 C3 -2.3709 -1.4636 0.1989 C.ar 1 UNK -0.0110 10 C4 1.9812 0.8142 0.3051 C.ar 1 UNK -0.0379 11 C5 -2.4389 0.9631 0.0033 C.ar 1 UNK -0.0069 12 C6 -3.7722 -1.4878 0.1088 C.ar 1 UNK -0.0085 13 C7 -3.8302 0.9206 -0.0845 C.ar 1 UNK 0.1621 14 C8 -1.6175 -2.6348 0.3404 C.ar 1 UNK -0.0357 15 C9 -4.4953 -0.3021 -0.0320 C.ar 1 UNK 0.1621 16 C10 2.7261 0.6242 -0.8456 C.ar 1 UNK -0.0128 17 C11 2.5689 0.8137 1.5579 C.ar 1 UNK -0.0545 18 C12 -0.2377 -2.5276 0.4224 C.ar 1 UNK 0.0285 19 C13 4.1030 0.4274 -0.7399 C.ar 1 UNK 0.1618 20 C14 4.7127 0.4239 0.5148 C.ar 1 UNK 0.1615 21 C15 3.9456 0.6170 1.6636 C.ar 1 UNK -0.0160 22 C16 -4.9423 2.7351 0.9769 C.3 1 UNK 0.0790 23 C17 -6.4178 -0.4787 -1.4208 C.3 1 UNK 0.0790 24 C18 4.1420 0.2582 -3.1118 C.3 1 UNK 0.0790 25 C19 6.5117 -1.1104 0.7717 C.3 1 UNK 0.0790 26 H 0.1723 1.6536 0.9986 H 1 UNK 0.0377 27 H1 0.3078 1.4722 -0.7661 H 1 UNK 0.0377 28 H2 -1.9492 1.8707 -0.0362 H 1 UNK 0.0662 29 H3 -4.2717 -2.3901 0.1470 H 1 UNK 0.0661 30 H4 -2.0786 -3.5571 0.3827 H 1 UNK 0.0639 31 H5 2.2685 0.6281 -1.7706 H 1 UNK 0.0658 32 H6 1.9954 0.9571 2.4038 H 1 UNK 0.0622 33 H7 0.3087 -3.3969 0.5266 H 1 UNK 0.0830 34 H8 4.3967 0.6143 2.5918 H 1 UNK 0.0655 35 H9 -5.4761 3.6290 0.7302 H 1 UNK 0.0660 36 H10 -4.0826 2.9834 1.5636 H 1 UNK 0.0660 37 H11 -5.5793 2.0822 1.5362 H 1 UNK 0.0660 38 H12 -7.4848 -0.5086 -1.3470 H 1 UNK 0.0660 39 H13 -6.0664 -1.3806 -1.8768 H 1 UNK 0.0660 40 H14 -6.1249 0.3600 -2.0171 H 1 UNK 0.0660 41 H15 4.8338 0.1009 -3.9128 H 1 UNK 0.0660 42 H16 3.6609 1.2057 -3.2369 H 1 UNK 0.0660 43 H17 3.4064 -0.5189 -3.1180 H 1 UNK 0.0660 44 H18 7.5786 -1.1192 0.8521 H 1 UNK 0.0660 45 H19 6.2138 -1.6796 -0.0840 H 1 UNK 0.0660 46 H20 6.0840 -1.5409 1.6530 H 1 UNK 0.0660 @BOND 1 1 13 1 2 1 22 1 3 2 15 1 4 2 23 1 5 3 19 1 6 3 24 1 7 4 20 1 8 4 25 1 9 5 8 ar 10 5 18 ar 11 6 8 ar 12 6 9 ar 13 6 11 ar 14 7 8 1 15 7 10 1 16 9 12 ar 17 9 14 ar 18 10 16 ar 19 10 17 ar 20 11 13 ar 21 12 15 ar 22 13 15 ar 23 14 18 ar 24 16 19 ar 25 17 21 ar 26 19 20 ar 27 20 21 ar 28 7 26 1 29 7 27 1 30 11 28 1 31 12 29 1 32 14 30 1 33 16 31 1 34 17 32 1 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C14 -1.1411 -2.9249 1.0617 C.ar 1 UNK 0.0279 19 C15 -1.9190 -3.4459 0.0403 C.ar 1 UNK -0.0436 20 H -2.4616 1.3729 -1.0107 H 1 UNK 0.2028 21 H1 -0.6068 0.9003 -0.9758 H 1 UNK 0.0414 22 H2 -0.4457 2.3583 0.9089 H 1 UNK 0.0326 23 H3 -0.5751 0.9647 1.9921 H 1 UNK 0.0326 24 H4 -2.8013 0.5011 1.1673 H 1 UNK 0.0814 25 H5 -2.7094 2.1400 1.7812 H 1 UNK 0.0814 26 H6 1.3294 0.0391 -2.1511 H 1 UNK 0.0621 27 H7 1.4149 0.7505 1.9795 H 1 UNK 0.0621 28 H8 -1.8051 -0.7312 -1.9193 H 1 UNK 0.0636 29 H9 -2.6798 3.9923 0.2514 H 1 UNK 0.0777 30 H10 -2.6208 3.6839 -1.4674 H 1 UNK 0.0777 31 H11 -1.2369 3.3166 -0.4660 H 1 UNK 0.0777 32 H12 -4.6871 2.6244 0.3975 H 1 UNK 0.0777 33 H13 -4.6522 0.9893 -0.2175 H 1 UNK 0.0777 34 H14 -4.5925 2.3403 -1.3240 H 1 UNK 0.0777 35 H15 3.7642 -0.0380 -2.1940 H 1 UNK 0.0632 36 H16 3.8501 0.6756 1.9475 H 1 UNK 0.0632 37 H17 -2.7429 -2.9928 -1.8451 H 1 UNK 0.0619 38 H18 -0.9556 -3.5227 1.8822 H 1 UNK 0.0829 39 H19 -2.3017 -4.4026 0.0977 H 1 UNK 0.0633 @BOND 1 1 17 1 2 2 6 1 3 2 12 1 4 2 13 1 5 3 8 ar 6 3 18 ar 7 4 5 1 8 4 7 1 9 4 8 1 10 5 6 1 11 7 9 ar 12 7 10 ar 13 8 11 ar 14 9 14 ar 15 10 15 ar 16 11 16 ar 17 14 17 ar 18 15 17 ar 19 16 19 ar 20 18 19 ar 21 2 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 18 38 1 40 19 39 1 @MOLECULE FDBD00964 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0193 0.8174 -1.7045 O.3 1 UNK -0.4646 2 O1 -2.5440 -1.3952 0.4057 O.3 1 UNK -0.4646 3 O2 2.8065 1.9520 0.3022 O.2 1 UNK -0.2452 4 O3 -1.9511 -2.0777 -1.7254 O.2 1 UNK -0.2452 5 O4 -2.9767 1.8926 -1.6966 O.2 1 UNK -0.3961 6 O5 -1.4114 0.3833 -1.9981 O.2 1 UNK -0.1300 7 N 1.6882 -2.3912 0.8547 N.pl3 1 UNK -0.3207 8 N1 -1.9741 1.2558 -1.2954 N.4 1 UNK 0.0062 9 C 0.3486 -0.1935 -0.3253 C.3 1 UNK 0.0528 10 C1 1.8497 -0.1939 -0.0100 C.2 1 UNK 0.0652 11 C2 -0.3114 -1.5566 -0.0953 C.2 1 UNK 0.0652 12 C3 -0.3461 0.8569 0.4934 C.ar 1 UNK -0.0051 13 C4 2.4419 -1.2627 0.5701 C.2 1 UNK 0.0157 14 C5 0.3613 -2.5684 0.4978 C.2 1 UNK 0.0157 15 C6 -1.4574 1.5330 0.0003 C.ar 1 UNK 0.1257 16 C7 0.1482 1.1412 1.7626 C.ar 1 UNK -0.0555 17 C8 2.6098 0.9962 -0.4254 C.2 1 UNK 0.3373 18 C9 -1.6872 -1.7154 -0.5938 C.2 1 UNK 0.3373 19 C10 3.8927 -1.3548 0.9592 C.3 1 UNK -0.0260 20 C11 -0.2068 -3.9245 0.8180 C.3 1 UNK -0.0260 21 C12 -2.0809 2.5036 0.7843 C.ar 1 UNK -0.0313 22 C13 -0.4754 2.1119 2.5466 C.ar 1 UNK -0.0613 23 C14 -1.5899 2.7931 2.0576 C.ar 1 UNK -0.0596 24 C15 3.7784 1.8986 -2.2555 C.3 1 UNK 0.0820 25 C16 -3.9320 -1.5017 0.0727 C.3 1 UNK 0.0820 26 H -3.3300 1.7225 -2.5476 H 1 UNK 0.3292 27 H1 2.1288 -3.1210 1.3471 H 1 UNK 0.1516 28 H2 0.2499 0.0273 -1.3676 H 1 UNK 0.0452 29 H3 0.9729 0.6359 2.1225 H 1 UNK 0.0621 30 H4 4.0845 -2.3122 1.3968 H 1 UNK 0.0290 31 H5 4.1214 -0.5865 1.6679 H 1 UNK 0.0290 32 H6 4.5037 -1.2312 0.0896 H 1 UNK 0.0290 33 H7 0.5458 -4.5254 1.2843 H 1 UNK 0.0290 34 H8 -0.5319 -4.3973 -0.0851 H 1 UNK 0.0290 35 H9 -1.0383 -3.8150 1.4825 H 1 UNK 0.0290 36 H10 -2.9055 3.0076 0.4224 H 1 UNK 0.0640 37 H11 -0.1121 2.3260 3.4885 H 1 UNK 0.0618 38 H12 -2.0513 3.5112 2.6376 H 1 UNK 0.0618 39 H13 4.0537 1.6643 -3.2626 H 1 UNK 0.0661 40 H14 4.6614 2.0492 -1.6702 H 1 UNK 0.0661 41 H15 3.1876 2.7906 -2.2457 H 1 UNK 0.0661 42 H16 -4.5243 -1.2298 0.9214 H 1 UNK 0.0661 43 H17 -4.1548 -2.5095 -0.2096 H 1 UNK 0.0661 44 H18 -4.1546 -0.8454 -0.7426 H 1 UNK 0.0661 @BOND 1 1 17 1 2 1 24 1 3 2 18 1 4 2 25 1 5 3 17 2 6 4 18 2 7 5 8 1 8 6 8 2 9 7 13 1 10 7 14 1 11 8 15 1 12 9 10 1 13 9 11 1 14 9 12 1 15 10 13 2 16 10 17 1 17 11 14 2 18 11 18 1 19 12 15 ar 20 12 16 ar 21 13 19 1 22 14 20 1 23 15 21 ar 24 16 22 ar 25 21 23 ar 26 22 23 ar 27 5 26 1 28 7 27 1 29 9 28 1 30 16 29 1 31 19 30 1 32 19 31 1 33 19 32 1 34 20 33 1 35 20 34 1 36 20 35 1 37 21 36 1 38 22 37 1 39 23 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE FDBD00965 51 55 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5196 3.7933 -0.5078 S.3 1 UNK -0.2015 2 O 0.3328 -0.8170 -2.4207 O.2 1 UNK -0.2524 3 N -1.1536 0.0583 -0.8121 N.am 1 UNK -0.2753 4 N1 0.9603 0.8514 -0.8707 N.am 1 UNK -0.2755 5 C -1.1384 1.1743 0.1275 C.3 1 UNK 0.0582 6 C1 -1.7694 2.4283 -0.5096 C.3 1 UNK 0.0171 7 C2 0.3607 1.4061 0.3351 C.3 1 UNK 0.0557 8 C3 0.5899 2.8770 0.6030 C.3 1 UNK 0.0059 9 C4 -2.9828 2.9504 0.2582 C.3 1 UNK -0.0394 10 C5 -1.4272 4.7247 0.7804 C.3 1 UNK -0.0146 11 C6 -2.4447 3.7870 1.4058 C.3 1 UNK -0.0437 12 C7 0.0777 -0.0630 -1.4905 C.2 1 UNK 0.3060 13 C8 -2.3536 -0.6990 -1.0990 C.3 1 UNK 0.0416 14 C9 2.3697 0.9739 -1.1803 C.3 1 UNK 0.0416 15 C10 -2.4153 -1.9752 -0.3026 C.ar 1 UNK -0.0300 16 C11 3.2134 0.0702 -0.3211 C.ar 1 UNK -0.0300 17 C12 -1.8649 -3.1358 -0.8280 C.ar 1 UNK -0.0571 18 C13 -3.0222 -1.9730 0.9454 C.ar 1 UNK -0.0571 19 C14 3.7008 0.5389 0.8908 C.ar 1 UNK -0.0571 20 C15 3.4921 -1.2188 -0.7535 C.ar 1 UNK -0.0571 21 C16 -1.9223 -4.3182 -0.0902 C.ar 1 UNK -0.0615 22 C17 -3.0797 -3.1553 1.6832 C.ar 1 UNK -0.0615 23 C18 4.4828 -0.2984 1.6865 C.ar 1 UNK -0.0615 24 C19 4.2739 -2.0561 0.0423 C.ar 1 UNK -0.0615 25 C20 -2.5297 -4.3280 1.1655 C.ar 1 UNK -0.0617 26 C21 4.7692 -1.5959 1.2624 C.ar 1 UNK -0.0617 27 H -1.6843 0.9792 1.0269 H 1 UNK 0.0530 28 H1 -2.0809 2.1432 -1.4928 H 1 UNK 0.0423 29 H2 0.8091 0.9316 1.1829 H 1 UNK 0.0528 30 H3 0.3609 3.1056 1.6229 H 1 UNK 0.0387 31 H4 1.6116 3.1437 0.4303 H 1 UNK 0.0387 32 H5 -3.5598 2.1326 0.6366 H 1 UNK 0.0276 33 H6 -3.6197 3.5307 -0.3762 H 1 UNK 0.0276 34 H7 -1.9272 5.5616 0.3394 H 1 UNK 0.0369 35 H8 -0.7494 5.0883 1.5242 H 1 UNK 0.0369 36 H9 -1.9771 3.1618 2.1375 H 1 UNK 0.0273 37 H10 -3.2239 4.3228 1.9065 H 1 UNK 0.0273 38 H11 -2.3695 -0.9405 -2.1413 H 1 UNK 0.0514 39 H12 -3.1973 -0.0986 -0.8295 H 1 UNK 0.0514 40 H13 2.6727 1.9872 -1.0183 H 1 UNK 0.0514 41 H14 2.5112 0.6877 -2.2016 H 1 UNK 0.0514 42 H15 -1.4166 -3.1241 -1.7575 H 1 UNK 0.0621 43 H16 -3.4279 -1.1032 1.3247 H 1 UNK 0.0621 44 H17 3.4863 1.4995 1.2009 H 1 UNK 0.0621 45 H18 3.1237 -1.5552 -1.6569 H 1 UNK 0.0621 46 H19 -1.5154 -5.1858 -0.4733 H 1 UNK 0.0618 47 H20 -3.5292 -3.1625 2.6121 H 1 UNK 0.0618 48 H21 4.8495 0.0422 2.5890 H 1 UNK 0.0618 49 H22 4.4859 -3.0161 -0.2716 H 1 UNK 0.0618 50 H23 -2.5722 -5.2028 1.7114 H 1 UNK 0.0618 51 H24 5.3475 -2.2154 1.8513 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 8 1 3 1 10 1 4 2 12 2 5 3 5 1 6 3 12 am 7 3 13 1 8 4 7 1 9 4 12 am 10 4 14 1 11 5 6 1 12 5 7 1 13 6 9 1 14 7 8 1 15 9 11 1 16 10 11 1 17 13 15 1 18 14 16 1 19 15 17 ar 20 15 18 ar 21 16 19 ar 22 16 20 ar 23 17 21 ar 24 18 22 ar 25 19 23 ar 26 20 24 ar 27 21 25 ar 28 22 25 ar 29 23 26 ar 30 24 26 ar 31 5 27 1 32 6 28 1 33 7 29 1 34 8 30 1 35 8 31 1 36 9 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 26 51 1 @MOLECULE FDBD00966 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C 17.1730 -9.1440 0.1315 C.2 1 UNK -0.0061 2 C1 18.5540 -9.7405 0.1380 C.3 1 UNK -0.0130 3 C2 16.0035 -10.0060 -0.1318 C.2 1 UNK -0.1256 4 C3 17.0189 -7.8347 0.3652 C.2 1 UNK 0.2283 5 C4 18.6664 -10.8153 1.2380 C.3 1 UNK -0.0456 6 C5 18.8801 -10.3469 -1.2418 C.3 1 UNK -0.0456 7 C6 14.6154 -9.4089 -0.1391 C.ar 1 UNK -0.0267 8 O 16.1530 -11.1986 -0.3436 O.3 1 UNK -0.8284 9 C7 15.6877 -7.2014 0.3698 C.2 1 UNK 0.2331 10 O1 18.0390 -7.1127 0.5893 O.2 1 UNK -0.2835 11 C8 20.0905 -11.4045 1.2466 C.3 1 UNK -0.0457 12 C9 20.3036 -10.9371 -1.2280 C.3 1 UNK -0.0457 13 C10 14.4606 -8.0421 0.1053 C.ar 1 UNK 0.0317 14 C11 13.4942 -10.2057 -0.3861 C.ar 1 UNK -0.0549 15 O2 15.5772 -6.0053 0.5859 O.2 1 UNK -0.2832 16 C12 20.4083 -12.0172 -0.1323 C.3 1 UNK -0.0158 17 C13 13.1854 -7.4705 0.1030 C.ar 1 UNK -0.0503 18 C14 12.2191 -9.6345 -0.3886 C.ar 1 UNK -0.0612 19 C15 21.8123 -12.6130 -0.1238 C.ar 1 UNK -0.0442 20 C16 12.0647 -8.2674 -0.1442 C.ar 1 UNK -0.0611 21 C17 21.9842 -13.9788 -0.3631 C.ar 1 UNK -0.0569 22 C18 22.9239 -11.8019 0.1215 C.ar 1 UNK -0.0569 23 C19 23.2664 -14.5337 -0.3572 C.ar 1 UNK -0.0431 24 C20 24.2063 -12.3562 0.1275 C.ar 1 UNK -0.0431 25 C21 24.3770 -13.7221 -0.1119 C.ar 1 UNK 0.0410 26 Cl 25.9824 -14.4168 -0.1043 Cl 1 UNK -0.0835 27 H 19.2619 -8.9655 0.3455 H 1 UNK 0.0350 28 H1 17.9600 -11.5957 1.0460 H 1 UNK 0.0271 29 H2 18.4616 -10.3707 2.1895 H 1 UNK 0.0271 30 H3 18.8191 -9.5834 -1.9890 H 1 UNK 0.0271 31 H4 18.1774 -11.1231 -1.4621 H 1 UNK 0.0271 32 H5 20.1564 -12.1643 1.9971 H 1 UNK 0.0271 33 H6 20.7942 -10.6270 1.4594 H 1 UNK 0.0271 34 H7 21.0096 -10.1583 -1.0282 H 1 UNK 0.0271 35 H8 20.5138 -11.3772 -2.1804 H 1 UNK 0.0271 36 H9 13.6080 -11.2154 -0.5665 H 1 UNK 0.0623 37 H10 19.7000 -12.7919 -0.3397 H 1 UNK 0.0349 38 H11 13.0716 -6.4608 0.2837 H 1 UNK 0.0625 39 H12 11.3909 -10.2226 -0.5710 H 1 UNK 0.0618 40 H13 11.1226 -7.8462 -0.1463 H 1 UNK 0.0618 41 H14 21.1637 -14.5780 -0.5443 H 1 UNK 0.0621 42 H15 22.7973 -10.7931 0.2983 H 1 UNK 0.0621 43 H16 23.3932 -15.5425 -0.5339 H 1 UNK 0.0632 44 H17 25.0269 -11.7572 0.3086 H 1 UNK 0.0632 @BOND 1 1 3 2 2 1 4 0 3 1 2 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 0 8 4 9 1 9 4 10 2 10 5 11 1 11 6 12 1 12 7 13 ar 13 7 14 ar 14 9 13 1 15 9 15 2 16 11 16 1 17 12 16 1 18 13 17 ar 19 14 18 ar 20 16 19 1 21 17 20 ar 22 18 20 ar 23 19 21 ar 24 19 22 ar 25 21 23 ar 26 22 24 ar 27 23 25 ar 28 24 25 ar 29 25 26 1 30 2 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 24 44 1 @MOLECULE FDBD00967 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 I 2.1727 0.3364 3.0407 I 1 UNK -0.0400 2 I1 2.3355 2.6317 -2.6114 I 1 UNK -0.0400 3 O -4.5056 -1.7406 0.5255 O.2 1 UNK -0.4590 4 O1 3.3217 1.5789 0.2835 O.3 1 UNK -0.4846 5 O2 -2.9154 2.1300 -0.2903 O.2 1 UNK -0.2865 6 N 6.4058 -0.3118 -0.4024 N.4 1 UNK 0.2372 7 C -5.2354 0.4793 1.0669 C.3 1 UNK 0.0062 8 C1 -4.1956 -0.4177 0.5399 C.ar 1 UNK 0.1171 9 C2 -2.9309 -0.2081 0.0407 C.ar 1 UNK 0.0708 10 C3 -6.1995 0.9870 -0.0286 C.3 1 UNK -0.0464 11 C4 -2.4208 -1.4867 -0.3070 C.ar 1 UNK 0.0313 12 C5 -3.4264 -2.3941 0.0102 C.ar 1 UNK 0.1359 13 C6 5.5718 0.8073 0.0098 C.3 1 UNK 0.0031 14 C7 -7.2504 1.9536 0.5174 C.3 1 UNK -0.0555 15 C8 -2.2941 1.0709 -0.0845 C.2 1 UNK 0.1971 16 C9 7.7607 0.1426 -0.7247 C.3 1 UNK -0.0347 17 C10 6.4521 -1.3365 0.6434 C.3 1 UNK -0.0347 18 C11 4.0987 0.4650 -0.1464 C.3 1 UNK 0.1292 19 C12 -1.2221 -1.9769 -0.8541 C.ar 1 UNK -0.0503 20 C13 -0.8081 1.2062 0.0135 C.ar 1 UNK 0.0246 21 C14 -3.3249 -3.7710 -0.1794 C.ar 1 UNK -0.0187 22 C15 -8.1605 2.4691 -0.5861 C.3 1 UNK -0.0653 23 C16 8.4446 0.7379 0.4943 C.3 1 UNK -0.0245 24 C17 7.2639 -2.5406 0.1968 C.3 1 UNK -0.0245 25 C18 1.9643 1.4567 0.1951 C.ar 1 UNK 0.1469 26 C19 -1.0903 -3.3576 -1.0563 C.ar 1 UNK -0.0610 27 C20 -2.1243 -4.2366 -0.7239 C.ar 1 UNK -0.0582 28 C21 -0.1474 0.8148 1.1778 C.ar 1 UNK -0.0342 29 C22 -0.0826 1.7227 -1.0601 C.ar 1 UNK -0.0342 30 C23 1.2388 0.9402 1.2687 C.ar 1 UNK 0.0567 31 C24 1.3036 1.8479 -0.9693 C.ar 1 UNK 0.0567 32 H 5.9925 -0.7211 -1.2403 H 1 UNK 0.2034 33 H1 -4.7604 1.3231 1.5221 H 1 UNK 0.0344 34 H2 -5.8147 -0.0786 1.7726 H 1 UNK 0.0344 35 H3 -6.6993 0.1461 -0.4622 H 1 UNK 0.0269 36 H4 -5.6173 1.5161 -0.7539 H 1 UNK 0.0269 37 H5 5.8010 1.6584 -0.5968 H 1 UNK 0.0848 38 H6 5.7681 1.0220 1.0395 H 1 UNK 0.0848 39 H7 -6.7545 2.7839 0.9753 H 1 UNK 0.0263 40 H8 -7.8514 1.4284 1.2301 H 1 UNK 0.0263 41 H9 7.7062 0.8861 -1.4923 H 1 UNK 0.0812 42 H10 8.3311 -0.7000 -1.0557 H 1 UNK 0.0812 43 H11 5.4545 -1.6518 0.8676 H 1 UNK 0.0812 44 H12 6.9183 -0.9158 1.5097 H 1 UNK 0.0812 45 H13 3.8856 0.2524 -1.1732 H 1 UNK 0.0751 46 H14 3.8601 -0.3949 0.4440 H 1 UNK 0.0751 47 H15 -0.4546 -1.3330 -1.1019 H 1 UNK 0.0625 48 H16 -4.0944 -4.4123 0.0687 H 1 UNK 0.0654 49 H17 -7.5778 2.9985 -1.3108 H 1 UNK 0.0230 50 H18 -8.8920 3.1277 -0.1665 H 1 UNK 0.0230 51 H19 -8.6521 1.6439 -1.0576 H 1 UNK 0.0230 52 H20 7.8865 1.5832 0.8391 H 1 UNK 0.0281 53 H21 9.4349 1.0471 0.2322 H 1 UNK 0.0281 54 H22 8.4941 0.0026 1.2701 H 1 UNK 0.0281 55 H23 6.8110 -2.9744 -0.6701 H 1 UNK 0.0281 56 H24 7.2916 -3.2641 0.9846 H 1 UNK 0.0281 57 H25 8.2608 -2.2312 -0.0386 H 1 UNK 0.0281 58 H26 -0.2156 -3.7309 -1.4571 H 1 UNK 0.0618 59 H27 -1.9994 -5.2485 -0.8833 H 1 UNK 0.0619 60 H28 -0.6841 0.4324 1.9720 H 1 UNK 0.0636 61 H29 -0.5715 2.0122 -1.9216 H 1 UNK 0.0636 @BOND 1 1 30 1 2 2 31 1 3 3 8 ar 4 3 12 ar 5 4 18 1 6 4 25 1 7 5 15 2 8 6 13 1 9 6 16 1 10 6 17 1 11 7 8 1 12 7 10 1 13 8 9 ar 14 9 11 ar 15 9 15 1 16 10 14 1 17 11 12 ar 18 11 19 ar 19 12 21 ar 20 13 18 1 21 14 22 1 22 15 20 1 23 16 23 1 24 17 24 1 25 19 26 ar 26 20 28 ar 27 20 29 ar 28 21 27 ar 29 25 30 ar 30 25 31 ar 31 26 27 ar 32 28 30 ar 33 29 31 ar 34 6 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 10 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 24 56 1 59 24 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 29 61 1 @MOLECULE FDBD00968 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.3022 -0.5652 -0.0011 Cl 1 UNK -0.0835 2 S -1.0357 -1.4619 0.0005 S.O2 1 UNK 0.1824 3 O -0.9415 -2.1776 -1.2590 O.2 1 UNK -0.1250 4 O1 -0.9431 -2.1744 1.2620 O.2 1 UNK -0.1250 5 N -1.2449 1.5391 0.0009 N.pl3 1 UNK -0.2012 6 N1 -2.3980 -0.5696 -0.0015 N.2 1 UNK 0.0902 7 C 0.3174 -0.3294 0.0000 C.ar 1 UNK 0.1802 8 C1 0.0610 1.0410 0.0007 C.ar 1 UNK 0.1476 9 C2 -2.3562 0.7269 -0.0013 C.2 1 UNK 0.3148 10 C3 1.6149 -0.8425 -0.0004 C.ar 1 UNK -0.0105 11 C4 1.1566 1.9126 0.0009 C.ar 1 UNK -0.0136 12 C5 2.6914 0.0402 -0.0004 C.ar 1 UNK 0.0432 13 C6 2.4634 1.4160 0.0002 C.ar 1 UNK -0.0395 14 C7 -3.6875 1.4447 -0.0013 C.3 1 UNK 0.0415 15 H -1.3758 2.5149 0.0027 H 1 UNK 0.2982 16 H1 1.7743 -1.8621 -0.0007 H 1 UNK 0.0654 17 H2 0.9979 2.9323 0.0016 H 1 UNK 0.0659 18 H3 3.2620 2.0697 0.0001 H 1 UNK 0.0633 19 H4 -3.5227 2.5019 -0.0011 H 1 UNK 0.0352 20 H5 -4.2409 1.1699 0.8723 H 1 UNK 0.0352 21 H6 -4.2408 1.1701 -0.8750 H 1 UNK 0.0352 @BOND 1 1 12 1 2 2 3 2 3 2 4 2 4 2 6 1 5 2 7 1 6 5 8 1 7 5 9 1 8 6 9 2 9 7 8 ar 10 7 10 ar 11 8 11 ar 12 9 14 1 13 10 12 ar 14 11 13 ar 15 12 13 ar 16 5 15 1 17 10 16 1 18 11 17 1 19 13 18 1 20 14 19 1 21 14 20 1 22 14 21 1 @MOLECULE FDBD00969 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2251 2.0194 0.2264 S.O2 1 UNK 0.0756 2 O 0.3642 0.5991 1.1882 O.2 1 UNK -0.2499 3 O1 -1.9564 2.2442 1.6337 O.2 1 UNK -0.1499 4 O2 -2.9554 3.0034 -0.5490 O.2 1 UNK -0.1499 5 N 2.5821 0.2542 -0.4292 N.3 1 UNK -0.2252 6 N1 1.4205 0.8600 -0.8540 N.am 1 UNK -0.2309 7 N2 -0.7623 1.6397 -0.5726 N.am 1 UNK -0.1683 8 C 4.9397 0.2243 -0.4599 C.3 1 UNK -0.0226 9 C1 4.4104 -1.1384 -0.9555 C.3 1 UNK -0.0226 10 C2 5.4567 -0.0224 0.9624 C.3 1 UNK -0.0487 11 C3 4.6417 -2.1200 0.1997 C.3 1 UNK -0.0487 12 C4 3.7287 1.1585 -0.5287 C.3 1 UNK 0.0199 13 C5 2.9338 -0.8883 -1.2736 C.3 1 UNK 0.0199 14 C6 4.7241 -1.2607 1.4497 C.3 1 UNK -0.0525 15 C7 0.3644 0.9882 0.0237 C.2 1 UNK 0.3327 16 C8 -3.0838 0.4792 0.1091 C.ar 1 UNK 0.1086 17 C9 -2.9287 -0.4589 1.1153 C.ar 1 UNK -0.0348 18 C10 -3.8955 0.2387 -0.9861 C.ar 1 UNK -0.0348 19 C11 -4.4279 -1.9341 -0.0733 C.ar 1 UNK -0.0503 20 C12 -3.6059 -1.6749 1.0232 C.ar 1 UNK -0.0570 21 C13 -4.5728 -0.9773 -1.0780 C.ar 1 UNK -0.0570 22 C14 -5.1525 -3.2339 -0.1717 C.3 1 UNK -0.0397 23 H 1.3447 1.1983 -1.7754 H 1 UNK 0.1708 24 H1 -0.6885 1.8899 -1.5219 H 1 UNK 0.1782 25 H2 5.7388 0.6591 -1.0232 H 1 UNK 0.0317 26 H3 4.8826 -1.5458 -1.8249 H 1 UNK 0.0317 27 H4 5.2360 0.8147 1.5912 H 1 UNK 0.0268 28 H5 6.5183 -0.1549 0.9822 H 1 UNK 0.0268 29 H6 5.5545 -2.6593 0.0555 H 1 UNK 0.0268 30 H7 3.8588 -2.8462 0.2673 H 1 UNK 0.0268 31 H8 3.7372 1.8537 0.2846 H 1 UNK 0.0446 32 H9 3.7128 1.7493 -1.4207 H 1 UNK 0.0446 33 H10 2.8018 -0.6519 -2.3088 H 1 UNK 0.0446 34 H11 2.3200 -1.7446 -1.0869 H 1 UNK 0.0446 35 H12 3.7481 -1.0131 1.8117 H 1 UNK 0.0265 36 H13 5.2148 -1.7482 2.2661 H 1 UNK 0.0265 37 H14 -2.3191 -0.2609 1.9241 H 1 UNK 0.0637 38 H15 -3.9984 0.9507 -1.7260 H 1 UNK 0.0637 39 H16 -3.4987 -2.3828 1.7665 H 1 UNK 0.0621 40 H17 -5.1811 -1.1691 -1.8893 H 1 UNK 0.0621 41 H18 -4.9220 -3.8363 0.6821 H 1 UNK 0.0278 42 H19 -4.8489 -3.7450 -1.0613 H 1 UNK 0.0278 43 H20 -6.2065 -3.0529 -0.2064 H 1 UNK 0.0278 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 16 1 5 2 15 2 6 5 6 1 7 5 12 1 8 5 13 1 9 6 15 am 10 7 15 am 11 8 9 1 12 8 10 1 13 8 12 1 14 9 11 1 15 9 13 1 16 10 14 1 17 11 14 1 18 16 17 ar 19 16 18 ar 20 17 20 ar 21 18 21 ar 22 19 20 ar 23 19 21 ar 24 19 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @MOLECULE FDBD00970 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0820 -1.5844 0.4231 O.2 1 UNK -0.2750 2 O1 3.6173 -0.5581 1.0997 O.2 1 UNK -0.2527 3 N 2.1249 0.2944 -0.4818 N.am 1 UNK -0.2401 4 N1 4.1515 1.3220 -0.1083 N.am 1 UNK -0.3130 5 C -0.0599 -0.3088 -1.2903 C.3 1 UNK 0.0495 6 C1 -1.3598 -0.0444 -0.5775 C.ar 1 UNK -0.0386 7 C2 -2.2244 -1.0989 -0.3201 C.ar 1 UNK -0.0581 8 C3 -1.6742 1.2499 -0.1885 C.ar 1 UNK -0.0581 9 C4 1.0861 -0.6300 -0.3498 C.2 1 UNK 0.2247 10 C5 -3.4284 -0.8540 0.3400 C.ar 1 UNK -0.0615 11 C6 -2.8783 1.4948 0.4718 C.ar 1 UNK -0.0615 12 C7 -3.7553 0.4429 0.7360 C.ar 1 UNK -0.0617 13 C8 3.3187 0.2745 0.2455 C.2 1 UNK 0.3033 14 H 2.0070 1.0175 -1.1394 H 1 UNK 0.1591 15 H1 5.0270 1.4245 0.3301 H 1 UNK 0.1465 16 H2 3.8683 1.9646 -0.7983 H 1 UNK 0.1465 17 H3 0.1996 0.5609 -1.8571 H 1 UNK 0.0407 18 H4 -0.2087 -1.1663 -1.9127 H 1 UNK 0.0407 19 H5 -1.9784 -2.0569 -0.6148 H 1 UNK 0.0620 20 H6 -1.0224 2.0252 -0.3861 H 1 UNK 0.0620 21 H7 -4.0774 -1.6323 0.5354 H 1 UNK 0.0618 22 H8 -3.1202 2.4543 0.7648 H 1 UNK 0.0618 23 H9 -4.6461 0.6241 1.2245 H 1 UNK 0.0618 @BOND 1 1 9 2 2 2 13 2 3 3 9 am 4 3 13 am 5 4 13 am 6 5 6 1 7 5 9 1 8 6 7 ar 9 6 8 ar 10 7 10 ar 11 8 11 ar 12 10 12 ar 13 11 12 ar 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBD00971 78 79 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 9.0843 4.6421 -3.0692 Cl 1 UNK -0.0831 2 Cl1 2.2395 -4.7235 -3.0710 Cl 1 UNK -0.0831 3 O 5.5236 1.3948 1.8195 O.2 1 UNK -0.2652 4 O1 5.4538 -1.2600 1.8633 O.2 1 UNK -0.2652 5 N 8.0877 3.1606 0.2699 N.4 1 UNK 0.2473 6 N1 3.0478 -3.1634 0.2797 N.4 1 UNK 0.2473 7 N2 5.6176 1.4013 -0.4338 N.am 1 UNK -0.3025 8 N3 5.5128 -1.3453 -0.3896 N.am 1 UNK -0.3025 9 C 7.1163 3.3132 -0.8307 C.3 1 UNK -0.0138 10 C1 4.0577 -3.2933 -0.7884 C.3 1 UNK -0.0138 11 C2 9.3307 3.8594 -0.1116 C.3 1 UNK -0.0027 12 C3 1.8359 -3.8934 -0.1415 C.3 1 UNK -0.0027 13 C4 7.5102 3.7211 1.5088 C.3 1 UNK -0.0326 14 C5 8.3718 1.7195 0.4092 C.3 1 UNK -0.0326 15 C6 2.7240 -1.7294 0.4047 C.3 1 UNK -0.0326 16 C7 3.5995 -3.7066 1.5380 C.3 1 UNK -0.0326 17 C8 5.6869 2.8504 -0.4756 C.3 1 UNK 0.0522 18 C9 5.4625 -2.7959 -0.3855 C.3 1 UNK 0.0522 19 C10 9.1102 5.3400 -0.4195 C.ar 1 UNK 0.0154 20 C11 2.0957 -5.3750 -0.4129 C.ar 1 UNK 0.0154 21 C12 8.5180 3.8220 2.6718 C.3 1 UNK -0.0244 22 C13 9.5174 1.4007 1.3911 C.3 1 UNK -0.0244 23 C14 1.5413 -1.4354 1.3497 C.3 1 UNK -0.0244 24 C15 2.5605 -3.8224 2.6717 C.3 1 UNK -0.0244 25 C16 8.9799 5.7783 -1.7410 C.ar 1 UNK 0.0492 26 C17 2.2967 -5.8341 -1.7185 C.ar 1 UNK 0.0492 27 C18 9.0408 6.2608 0.6292 C.ar 1 UNK -0.0521 28 C19 2.1293 -6.2763 0.6542 C.ar 1 UNK -0.0521 29 C20 5.5471 0.7842 0.7623 C.2 1 UNK 0.2991 30 C21 5.5018 -0.6866 0.7863 C.2 1 UNK 0.2991 31 C22 8.7651 7.1328 -2.0083 C.ar 1 UNK -0.0429 32 C23 2.5447 -7.1897 -1.9503 C.ar 1 UNK -0.0429 33 C24 8.8262 7.6151 0.3615 C.ar 1 UNK -0.0612 34 C25 2.3763 -7.6316 0.4219 C.ar 1 UNK -0.0612 35 C26 8.6856 8.0511 -0.9584 C.ar 1 UNK -0.0604 36 C27 2.5869 -8.0882 -0.8815 C.ar 1 UNK -0.0604 37 H 5.6220 0.8768 -1.2669 H 1 UNK 0.1494 38 H1 5.5544 -0.8496 -1.2392 H 1 UNK 0.1494 39 H2 7.4592 2.7368 -1.6644 H 1 UNK 0.0831 40 H3 7.0577 4.3591 -1.0490 H 1 UNK 0.0831 41 H4 3.7289 -2.7255 -1.6336 H 1 UNK 0.0831 42 H5 4.1483 -4.3373 -1.0046 H 1 UNK 0.0831 43 H6 9.7350 3.3862 -0.9820 H 1 UNK 0.0868 44 H7 10.0004 3.8009 0.7209 H 1 UNK 0.0868 45 H8 1.4606 -3.4434 -1.0368 H 1 UNK 0.0868 46 H9 1.1309 -3.8337 0.6612 H 1 UNK 0.0868 47 H10 6.6997 3.0944 1.8174 H 1 UNK 0.0812 48 H11 7.1924 4.7175 1.2829 H 1 UNK 0.0812 49 H12 8.6357 1.3335 -0.5532 H 1 UNK 0.0812 50 H13 7.4876 1.2654 0.8054 H 1 UNK 0.0812 51 H14 2.4804 -1.3532 -0.5669 H 1 UNK 0.0812 52 H15 3.5841 -1.2526 0.8263 H 1 UNK 0.0812 53 H16 4.3880 -3.0624 1.8670 H 1 UNK 0.0812 54 H17 3.9432 -4.6976 1.3265 H 1 UNK 0.0812 55 H18 5.4172 3.2436 0.4823 H 1 UNK 0.0515 56 H19 5.0113 3.2078 -1.2245 H 1 UNK 0.0515 57 H20 5.6934 -3.1528 0.5965 H 1 UNK 0.0515 58 H21 6.1751 -3.1672 -1.0920 H 1 UNK 0.0515 59 H22 8.8628 2.8428 2.9309 H 1 UNK 0.0281 60 H23 8.0410 4.2680 3.5194 H 1 UNK 0.0281 61 H24 9.3494 4.4252 2.3720 H 1 UNK 0.0281 62 H25 10.4261 1.8376 1.0329 H 1 UNK 0.0281 63 H26 9.6373 0.3402 1.4671 H 1 UNK 0.0281 64 H27 9.2837 1.8031 2.3546 H 1 UNK 0.0281 65 H28 0.6549 -1.8954 0.9655 H 1 UNK 0.0281 66 H29 1.3935 -0.3778 1.4178 H 1 UNK 0.0281 67 H30 1.7549 -1.8289 2.3215 H 1 UNK 0.0281 68 H31 2.1890 -2.8491 2.9158 H 1 UNK 0.0281 69 H32 3.0213 -4.2551 3.5350 H 1 UNK 0.0281 70 H33 1.7503 -4.4433 2.3509 H 1 UNK 0.0281 71 H34 9.1483 5.9396 1.6040 H 1 UNK 0.0623 72 H35 1.9712 -5.9398 1.6169 H 1 UNK 0.0623 73 H36 8.6650 7.4556 -2.9834 H 1 UNK 0.0632 74 H37 2.6970 -7.5278 -2.9134 H 1 UNK 0.0632 75 H38 8.7716 8.2928 1.1379 H 1 UNK 0.0618 76 H39 2.4032 -8.2947 1.2122 H 1 UNK 0.0618 77 H40 8.5232 9.0506 -1.1576 H 1 UNK 0.0618 78 H41 2.7735 -9.0883 -1.0546 H 1 UNK 0.0618 @BOND 1 25 1 1 2 26 2 1 3 29 3 2 4 30 4 2 5 9 5 1 6 5 11 1 7 5 13 1 8 5 14 1 9 10 6 1 10 6 12 1 11 6 15 1 12 6 16 1 13 7 17 1 14 29 7 am 15 8 18 1 16 30 8 am 17 17 9 1 18 18 10 1 19 11 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 24 16 24 1 25 19 25 ar 26 19 27 ar 27 20 26 ar 28 20 28 ar 29 25 31 ar 30 26 32 ar 31 27 33 ar 32 28 34 ar 33 29 30 1 34 31 35 ar 35 32 36 ar 36 33 35 ar 37 34 36 ar 38 7 37 1 39 8 38 1 40 9 39 1 41 9 40 1 42 10 41 1 43 10 42 1 44 11 43 1 45 11 44 1 46 12 45 1 47 12 46 1 48 13 47 1 49 13 48 1 50 14 49 1 51 14 50 1 52 15 51 1 53 15 52 1 54 16 53 1 55 16 54 1 56 17 55 1 57 17 56 1 58 18 57 1 59 18 58 1 60 21 59 1 61 21 60 1 62 21 61 1 63 22 62 1 64 22 63 1 65 22 64 1 66 23 65 1 67 23 66 1 68 23 67 1 69 24 68 1 70 24 69 1 71 24 70 1 72 27 71 1 73 28 72 1 74 31 73 1 75 32 74 1 76 33 75 1 77 34 76 1 78 35 77 1 79 36 78 1 @MOLECULE FDBD00972 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0000 1.1785 -0.0001 N.ar 1 UNK -0.2466 2 N1 -4.8028 1.2790 0.0003 N.pl3 1 UNK -0.3579 3 N2 4.8029 1.2788 0.0003 N.pl3 1 UNK -0.3579 4 C -1.2147 -0.8984 -0.0001 C.ar 1 UNK 0.0011 5 C1 1.2147 -0.8985 -0.0001 C.ar 1 UNK 0.0011 6 C2 -1.1672 0.5058 -0.0002 C.ar 1 UNK 0.0734 7 C3 1.1671 0.5059 -0.0001 C.ar 1 UNK 0.0734 8 C4 0.0000 -1.5916 -0.0001 C.ar 1 UNK -0.0434 9 C5 -2.4500 -1.5694 0.0001 C.ar 1 UNK -0.0508 10 C6 2.4500 -1.5694 0.0001 C.ar 1 UNK -0.0508 11 C7 -2.3732 1.2017 -0.0002 C.ar 1 UNK -0.0150 12 C8 2.3731 1.2018 -0.0001 C.ar 1 UNK -0.0150 13 C9 -3.6026 0.5381 0.0000 C.ar 1 UNK 0.0266 14 C10 3.6025 0.5382 -0.0001 C.ar 1 UNK 0.0266 15 C11 -3.6415 -0.8503 0.0001 C.ar 1 UNK -0.0404 16 C12 3.6416 -0.8502 0.0001 C.ar 1 UNK -0.0404 17 H -4.7738 2.2631 0.0002 H 1 UNK 0.1423 18 H1 -5.6695 0.8121 0.0006 H 1 UNK 0.1423 19 H2 4.7742 2.2629 0.0002 H 1 UNK 0.1423 20 H3 5.6695 0.8117 0.0007 H 1 UNK 0.1423 21 H4 -0.0000 -2.6236 -0.0001 H 1 UNK 0.0631 22 H5 -2.4734 -2.6011 0.0002 H 1 UNK 0.0625 23 H6 2.4735 -2.6011 0.0002 H 1 UNK 0.0625 24 H7 -2.3585 2.2336 -0.0004 H 1 UNK 0.0657 25 H8 2.3584 2.2337 -0.0001 H 1 UNK 0.0657 26 H9 -4.5472 -1.3450 0.0002 H 1 UNK 0.0636 27 H10 4.5474 -1.3448 0.0002 H 1 UNK 0.0636 @BOND 1 1 6 ar 2 1 7 ar 3 2 13 1 4 3 14 1 5 4 6 ar 6 4 8 ar 7 4 9 ar 8 5 7 ar 9 5 8 ar 10 5 10 ar 11 6 11 ar 12 7 12 ar 13 9 15 ar 14 10 16 ar 15 11 13 ar 16 12 14 ar 17 13 15 ar 18 14 16 ar 19 2 17 1 20 2 18 1 21 3 19 1 22 3 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 15 26 1 29 16 27 1 @MOLECULE FDBD00973 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0779 2.1150 0.2777 S.O2 1 UNK 0.0756 2 O 1.0725 2.7600 -1.0211 O.2 1 UNK -0.1499 3 O1 1.7013 2.7605 1.4168 O.2 1 UNK -0.1499 4 O2 -1.3548 1.2564 -1.4519 O.2 1 UNK -0.2512 5 N -2.7377 0.9669 0.3790 N.am 1 UNK -0.2982 6 N1 -0.5174 1.6602 0.6908 N.am 1 UNK -0.1693 7 C -3.9754 -0.9538 -0.5379 C.3 1 UNK -0.0376 8 C1 -3.9106 0.5573 -0.3427 C.3 1 UNK 0.0131 9 C2 -4.0272 -1.7163 0.7879 C.3 1 UNK -0.0545 10 C3 1.8462 0.5329 0.1031 C.ar 1 UNK 0.1086 11 C4 -4.1521 -3.2150 0.5620 C.3 1 UNK -0.0652 12 C5 -1.5396 1.2875 -0.2389 C.2 1 UNK 0.3189 13 C6 1.8411 -0.0874 -1.1344 C.ar 1 UNK -0.0348 14 C7 2.4386 -0.0569 1.2063 C.ar 1 UNK -0.0348 15 C8 3.0487 -1.9453 -0.1719 C.ar 1 UNK -0.0503 16 C9 2.4470 -1.3362 -1.2729 C.ar 1 UNK -0.0570 17 C10 3.0445 -1.3057 1.0678 C.ar 1 UNK -0.0570 18 C11 3.6970 -3.2803 -0.3197 C.3 1 UNK -0.0397 19 H -2.7877 1.0225 1.3607 H 1 UNK 0.1503 20 H1 -0.7522 1.6542 1.6469 H 1 UNK 0.1781 21 H2 -3.1075 -1.2670 -1.0797 H 1 UNK 0.0280 22 H3 -4.8753 -1.1733 -1.0736 H 1 UNK 0.0280 23 H4 -3.9045 1.0279 -1.3036 H 1 UNK 0.0462 24 H5 -4.7651 0.8489 0.2315 H 1 UNK 0.0462 25 H6 -4.8714 -1.3777 1.3514 H 1 UNK 0.0263 26 H7 -3.1169 -1.5306 1.3187 H 1 UNK 0.0263 27 H8 -5.0581 -3.4214 0.0314 H 1 UNK 0.0230 28 H9 -4.1693 -3.7178 1.5063 H 1 UNK 0.0230 29 H10 -3.3168 -3.5602 -0.0107 H 1 UNK 0.0230 30 H11 1.3942 0.3688 -1.9451 H 1 UNK 0.0637 31 H12 2.4321 0.4217 2.1206 H 1 UNK 0.0637 32 H13 2.4500 -1.8094 -2.1900 H 1 UNK 0.0621 33 H14 3.4897 -1.7564 1.8825 H 1 UNK 0.0621 34 H15 3.6025 -3.6125 -1.3324 H 1 UNK 0.0278 35 H16 3.2203 -3.9824 0.3320 H 1 UNK 0.0278 36 H17 4.7333 -3.2037 -0.0647 H 1 UNK 0.0278 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 10 1 5 4 12 2 6 5 8 1 7 5 12 am 8 6 12 am 9 7 8 1 10 7 9 1 11 9 11 1 12 10 13 ar 13 10 14 ar 14 13 16 ar 15 14 17 ar 16 15 16 ar 17 15 17 ar 18 15 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 11 27 1 28 11 28 1 29 11 29 1 30 13 30 1 31 14 31 1 32 16 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE FDBD00974 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8474 2.3784 0.8405 O.2 1 UNK -0.2909 2 O1 0.8475 -2.3673 0.8697 O.2 1 UNK -0.2909 3 O2 -4.9686 -0.0040 -0.6565 O.3 1 UNK -0.4951 4 C 0.3430 0.0083 1.2455 C.3 1 UNK 0.1098 5 C1 1.1317 1.2009 0.7258 C.2 1 UNK 0.1787 6 C2 1.1313 -1.1912 0.7408 C.2 1 UNK 0.1787 7 C3 2.3237 0.6963 0.0406 C.ar 1 UNK 0.0289 8 C4 2.3234 -0.6957 0.0494 C.ar 1 UNK 0.0289 9 C5 -1.0569 0.0054 0.7442 C.ar 1 UNK -0.0291 10 C6 3.3363 1.4182 -0.5607 C.ar 1 UNK -0.0506 11 C7 3.3357 -1.4256 -0.5425 C.ar 1 UNK -0.0506 12 C8 -2.1248 0.0117 1.6447 C.ar 1 UNK -0.0540 13 C9 -1.3099 -0.0043 -0.6297 C.ar 1 UNK -0.0540 14 C10 4.3705 0.6963 -1.1627 C.ar 1 UNK -0.0611 15 C11 4.3703 -0.7120 -1.1536 C.ar 1 UNK -0.0611 16 C12 -3.4380 0.0081 1.1741 C.ar 1 UNK -0.0197 17 C13 -2.6230 -0.0078 -1.1001 C.ar 1 UNK -0.0197 18 C14 -3.6871 -0.0016 -0.1983 C.ar 1 UNK 0.1201 19 C15 -5.1524 -0.0142 -2.0714 C.3 1 UNK 0.0788 20 H 0.2428 0.0150 2.3108 H 1 UNK 0.0511 21 H1 3.3294 2.4502 -0.5652 H 1 UNK 0.0625 22 H2 3.3283 -2.4575 -0.5338 H 1 UNK 0.0625 23 H3 -1.9418 0.0190 2.6603 H 1 UNK 0.0622 24 H4 -0.5235 -0.0089 -1.2980 H 1 UNK 0.0622 25 H5 5.1450 1.2022 -1.6202 H 1 UNK 0.0618 26 H6 5.1447 -1.2240 -1.6043 H 1 UNK 0.0618 27 H7 -4.2252 0.0126 1.8414 H 1 UNK 0.0654 28 H8 -2.8073 -0.0150 -2.1155 H 1 UNK 0.0654 29 H9 -6.1987 -0.0151 -2.2951 H 1 UNK 0.0660 30 H10 -4.6988 -0.8912 -2.4837 H 1 UNK 0.0660 31 H11 -4.6975 0.8560 -2.4964 H 1 UNK 0.0660 @BOND 1 1 5 2 2 2 6 2 3 3 18 1 4 3 19 1 5 4 5 1 6 4 6 1 7 4 9 1 8 5 7 1 9 6 8 1 10 7 8 ar 11 7 10 ar 12 8 11 ar 13 9 12 ar 14 9 13 ar 15 10 14 ar 16 11 15 ar 17 12 16 ar 18 13 17 ar 19 14 15 ar 20 16 18 ar 21 17 18 ar 22 4 20 1 23 10 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @MOLECULE FDBD00975 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.7848 4.0485 1.1012 F 1 UNK -0.1658 2 F1 -2.8659 2.5362 2.3553 F 1 UNK -0.1658 3 F2 -2.0286 2.9765 0.3973 F 1 UNK -0.1658 4 F3 -7.8294 -0.6661 -1.7656 F 1 UNK -0.1659 5 F4 -6.0869 -1.7492 -2.4690 F 1 UNK -0.1659 6 F5 -6.9218 -2.1926 -0.5108 F 1 UNK -0.1659 7 O -2.2972 -2.2332 0.2693 O.2 1 UNK -0.2751 8 O1 8.8065 1.5560 -1.0225 O.2 1 UNK -0.2708 9 N 7.2983 -0.0230 -0.2781 N.am 1 UNK -0.3082 10 N1 -2.3800 0.0627 0.7784 N.am 1 UNK -0.2847 11 C 1.8964 -1.4422 1.1538 C.3 1 UNK -0.0318 12 C1 0.6993 -0.9490 0.3120 C.3 1 UNK -0.0179 13 C2 3.2282 -1.3679 0.3987 C.3 1 UNK -0.0340 14 C3 3.4923 0.1266 0.0045 C.3 1 UNK -0.0274 15 C4 4.8739 0.2929 -0.7229 C.3 1 UNK 0.0078 16 C5 0.9402 0.5279 -0.0297 C.3 1 UNK -0.0464 17 C6 -0.4389 -1.2036 1.3250 C.3 1 UNK 0.0415 18 C7 2.2820 0.7325 -0.7575 C.3 1 UNK -0.0486 19 C8 1.4192 -2.7867 1.6917 C.3 1 UNK -0.0487 20 C9 4.3810 -1.9527 1.2300 C.3 1 UNK -0.0480 21 C10 -0.0776 -2.5584 1.9700 C.3 1 UNK -0.0411 22 C11 5.9608 -0.2888 0.2257 C.3 1 UNK 0.0325 23 C12 5.7393 -1.7616 0.5582 C.3 1 UNK -0.0334 24 C13 0.4719 -1.7568 -0.9930 C.3 1 UNK -0.0586 25 C14 4.8737 -0.3965 -2.1086 C.3 1 UNK -0.0541 26 C15 5.2591 1.7475 -0.9578 C.2 1 UNK -0.0712 27 C16 -1.8117 -1.2038 0.7271 C.2 1 UNK 0.2208 28 C17 6.5302 2.1771 -0.9527 C.2 1 UNK -0.0032 29 C18 7.6549 1.2222 -0.7574 C.2 1 UNK 0.2369 30 C19 -3.6586 0.4521 0.3135 C.ar 1 UNK 0.0456 31 C20 -4.0757 1.7676 0.4406 C.ar 1 UNK 0.0760 32 C21 -4.4730 -0.5082 -0.2665 C.ar 1 UNK -0.0283 33 C22 -5.7364 -0.1433 -0.7315 C.ar 1 UNK 0.0566 34 C23 -5.3392 2.1324 -0.0242 C.ar 1 UNK -0.0478 35 C24 -3.2073 2.8125 1.0633 C.3 1 UNK 0.4191 36 C25 -6.1695 1.1770 -0.6104 C.ar 1 UNK -0.0495 37 C26 -6.6247 -1.1646 -1.3579 C.3 1 UNK 0.4175 38 H 7.9652 -0.7472 -0.2776 H 1 UNK 0.1493 39 H1 -1.8300 0.7708 1.1849 H 1 UNK 0.1548 40 H2 2.1618 -0.8201 1.9829 H 1 UNK 0.0309 41 H3 3.1719 -1.9627 -0.4889 H 1 UNK 0.0307 42 H4 3.5785 0.7083 0.8984 H 1 UNK 0.0312 43 H5 0.9469 1.0969 0.8765 H 1 UNK 0.0271 44 H6 0.1550 0.8522 -0.6802 H 1 UNK 0.0271 45 H7 -0.4993 -0.4069 2.0368 H 1 UNK 0.0400 46 H8 2.2204 0.2695 -1.7202 H 1 UNK 0.0268 47 H9 2.4472 1.7874 -0.8275 H 1 UNK 0.0268 48 H10 1.9394 -3.0443 2.5905 H 1 UNK 0.0268 49 H11 1.5959 -3.5922 1.0099 H 1 UNK 0.0268 50 H12 4.2094 -3.0000 1.3662 H 1 UNK 0.0269 51 H13 4.4041 -1.4340 2.1656 H 1 UNK 0.0269 52 H14 -0.6592 -3.3431 1.5331 H 1 UNK 0.0273 53 H15 -0.2807 -2.5544 3.0205 H 1 UNK 0.0273 54 H16 5.8646 0.2268 1.1583 H 1 UNK 0.0507 55 H17 5.7713 -2.3362 -0.3439 H 1 UNK 0.0283 56 H18 6.5083 -2.0878 1.2269 H 1 UNK 0.0283 57 H19 1.2722 -1.5632 -1.6763 H 1 UNK 0.0235 58 H20 -0.4558 -1.4624 -1.4376 H 1 UNK 0.0235 59 H21 0.4424 -2.8018 -0.7650 H 1 UNK 0.0235 60 H22 4.6073 -1.4265 -1.9945 H 1 UNK 0.0239 61 H23 5.8495 -0.3264 -2.5420 H 1 UNK 0.0239 62 H24 4.1642 0.0868 -2.7473 H 1 UNK 0.0239 63 H25 4.5080 2.4343 -1.1287 H 1 UNK 0.0580 64 H26 6.7302 3.1808 -1.0857 H 1 UNK 0.0666 65 H27 -4.1476 -1.4837 -0.3534 H 1 UNK 0.0642 66 H28 -5.6598 3.1092 0.0656 H 1 UNK 0.0624 67 H29 -7.1042 1.4471 -0.9545 H 1 UNK 0.0623 @BOND 1 1 35 1 2 2 35 1 3 3 35 1 4 4 37 1 5 5 37 1 6 6 37 1 7 7 27 2 8 8 29 2 9 9 22 1 10 9 29 am 11 10 27 am 12 10 30 1 13 11 12 1 14 11 13 1 15 11 19 1 16 12 16 1 17 12 17 1 18 12 24 1 19 13 14 1 20 13 20 1 21 14 15 1 22 14 18 1 23 15 22 1 24 15 25 1 25 15 26 1 26 16 18 1 27 17 21 1 28 17 27 1 29 19 21 1 30 20 23 1 31 22 23 1 32 26 28 2 33 28 29 1 34 30 31 ar 35 30 32 ar 36 31 34 ar 37 31 35 1 38 32 33 ar 39 33 36 ar 40 33 37 1 41 34 36 ar 42 9 38 1 43 10 39 1 44 11 40 1 45 13 41 1 46 14 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 24 57 1 62 24 58 1 63 24 59 1 64 25 60 1 65 25 61 1 66 25 62 1 67 26 63 1 68 28 64 1 69 32 65 1 70 34 66 1 71 36 67 1 @MOLECULE FDBD00976 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.6426 -0.1559 -2.6541 Cl 1 UNK -0.0831 2 Cl1 4.8149 -3.7797 0.6805 Cl 1 UNK -0.0835 3 Cl2 -6.2144 -2.3560 0.4727 Cl 1 UNK -0.0835 4 O -0.2235 0.4157 0.0783 O.3 1 UNK -0.3610 5 N 0.5577 3.2036 0.5094 N.4 1 UNK -0.1848 6 N1 -0.1627 5.1123 -0.3307 N.4 1 UNK -0.3096 7 C 1.1005 0.8583 -0.1856 C.3 1 UNK 0.1444 8 C1 1.4187 2.0481 0.7311 C.3 1 UNK 0.1820 9 C2 2.0438 -0.3085 0.0002 C.3 1 UNK 0.0056 10 C3 -0.6078 -0.6331 -0.8021 C.3 1 UNK 0.0738 11 C4 2.7697 -0.8175 -1.0650 C.3 1 UNK 0.0482 12 C5 2.1567 -0.8502 1.2718 C.3 1 UNK -0.0531 13 C6 -2.0011 -1.0607 -0.4846 C.3 1 UNK -0.0218 14 C7 -0.6214 3.4465 1.1363 C.3 1 UNK 0.1887 15 C8 0.8009 4.2185 -0.3596 C.3 1 UNK 0.2454 16 C9 3.6301 -1.8951 -0.8543 C.3 1 UNK -0.0247 17 C10 3.0170 -1.9276 1.4825 C.3 1 UNK -0.0430 18 C11 3.7536 -2.4501 0.4195 C.3 1 UNK 0.0424 19 C12 -1.0522 4.6373 0.6002 C.3 1 UNK 0.0703 20 C13 -2.2243 -2.0753 0.4460 C.3 1 UNK -0.0550 21 C14 -3.0808 -0.4464 -1.1191 C.3 1 UNK -0.0550 22 C15 -3.5271 -2.4759 0.7421 C.3 1 UNK -0.0431 23 C16 -4.3838 -0.8468 -0.8230 C.3 1 UNK -0.0431 24 C17 -4.6070 -1.8616 0.1077 C.3 1 UNK 0.0410 25 H -0.2311 5.9396 -0.8599 H 1 UNK 0.1705 26 H1 1.2125 1.2012 -1.1929 H 1 UNK 0.0711 27 H2 1.3053 1.7320 1.7470 H 1 UNK 0.1061 28 H3 2.4192 2.3557 0.5093 H 1 UNK 0.1061 29 H4 0.0568 -1.4628 -0.6805 H 1 UNK 0.0610 30 H5 -0.5620 -0.2859 -1.8132 H 1 UNK 0.0610 31 H6 1.6093 -0.4598 2.0548 H 1 UNK 0.0622 32 H7 -1.0885 2.8688 1.8526 H 1 UNK 0.1392 33 H8 1.6347 4.2801 -0.9646 H 1 UNK 0.1598 34 H9 4.1752 -2.2817 -1.6407 H 1 UNK 0.0647 35 H10 3.1086 -2.3382 2.4249 H 1 UNK 0.0632 36 H11 -1.9299 5.1119 0.8636 H 1 UNK 0.0869 37 H12 -1.4255 -2.5297 0.9155 H 1 UNK 0.0621 38 H13 -2.9156 0.3044 -1.8076 H 1 UNK 0.0621 39 H14 -3.6921 -3.2268 1.4305 H 1 UNK 0.0632 40 H15 -5.1826 -0.3923 -1.2924 H 1 UNK 0.0632 @BOND 1 1 11 1 2 2 18 1 3 3 24 1 4 4 7 1 5 4 10 1 6 5 8 1 7 5 14 1 8 5 15 1 9 6 15 1 10 6 19 1 11 7 8 1 12 7 9 1 13 9 11 1 14 9 12 1 15 10 13 1 16 11 16 1 17 12 17 1 18 13 20 1 19 13 21 1 20 14 19 1 21 16 18 1 22 17 18 1 23 20 22 1 24 21 23 1 25 22 24 1 26 23 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 10 29 1 32 10 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 @MOLECULE FDBD00977 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9018 0.9317 -0.6541 S.O2 1 UNK 0.0001 2 F 6.4013 -3.7222 0.1278 F 1 UNK -0.2055 3 F1 -3.7862 -2.2514 2.0527 F 1 UNK -0.1659 4 F2 -5.7148 -1.4582 1.4377 F 1 UNK -0.1659 5 F3 -4.6509 -2.8540 0.1439 F 1 UNK -0.1659 6 O 2.0920 3.6428 0.4784 O.3 1 UNK -0.3780 7 O1 3.7389 2.0193 -1.1262 O.2 1 UNK -0.1693 8 O2 1.7501 0.5027 -1.4266 O.2 1 UNK -0.1693 9 O3 -0.1255 3.0255 -0.7792 O.2 1 UNK -0.2723 10 N -0.6862 1.2873 0.6856 N.am 1 UNK -0.2831 11 N1 -6.6067 -0.8544 -1.8183 N.1 1 UNK -0.1909 12 C 1.3938 2.5236 1.0242 C.3 1 UNK 0.1583 13 C1 2.3391 1.3195 0.9775 C.3 1 UNK 0.1078 14 C2 1.0476 2.8679 2.4767 C.3 1 UNK -0.0259 15 C3 0.1103 2.3173 0.1976 C.2 1 UNK 0.2503 16 C4 3.9545 -0.4682 -0.4185 C.ar 1 UNK 0.0885 17 C5 -1.9244 0.8334 0.1710 C.ar 1 UNK 0.0341 18 C6 3.4116 -1.7400 -0.4793 C.ar 1 UNK -0.0342 19 C7 5.3027 -0.2673 -0.1776 C.ar 1 UNK -0.0342 20 C8 -2.5755 -0.2156 0.7981 C.ar 1 UNK -0.0276 21 C9 4.2423 -2.8451 -0.2936 C.ar 1 UNK -0.0247 22 C10 6.1335 -1.3721 0.0081 C.ar 1 UNK -0.0247 23 C11 -2.4574 1.4483 -0.9496 C.ar 1 UNK -0.0392 24 C12 -3.7951 -0.6627 0.2899 C.ar 1 UNK 0.0739 25 C13 5.6033 -2.6610 -0.0498 C.ar 1 UNK 0.1235 26 C14 -4.3458 -0.0543 -0.8380 C.ar 1 UNK 0.0635 27 C15 -3.6771 1.0012 -1.4577 C.ar 1 UNK -0.0421 28 C16 -4.4827 -1.7977 0.9790 C.3 1 UNK 0.4187 29 C17 -5.5947 -0.4963 -1.3796 C.1 1 UNK 0.0997 30 H 2.9064 3.7934 0.9834 H 1 UNK 0.2109 31 H1 -0.3493 0.8184 1.4830 H 1 UNK 0.1549 32 H2 3.1912 1.5332 1.5884 H 1 UNK 0.0538 33 H3 1.7898 0.4725 1.3321 H 1 UNK 0.0538 34 H4 1.9497 3.0075 3.0349 H 1 UNK 0.0263 35 H5 0.4816 2.0686 2.9076 H 1 UNK 0.0263 36 H6 0.4697 3.7681 2.5019 H 1 UNK 0.0263 37 H7 2.4038 -1.8692 -0.6600 H 1 UNK 0.0637 38 H8 5.6887 0.6889 -0.1359 H 1 UNK 0.0637 39 H9 -2.1629 -0.6617 1.6323 H 1 UNK 0.0642 40 H10 3.8500 -3.7987 -0.3366 H 1 UNK 0.0647 41 H11 7.1405 -1.2360 0.1883 H 1 UNK 0.0647 42 H12 -1.9577 2.2287 -1.4037 H 1 UNK 0.0636 43 H13 -4.0847 1.4514 -2.2921 H 1 UNK 0.0631 @BOND 1 1 7 2 2 1 8 2 3 1 13 1 4 1 16 1 5 2 25 1 6 3 28 1 7 4 28 1 8 5 28 1 9 6 12 1 10 9 15 2 11 10 15 am 12 10 17 1 13 11 29 3 14 12 13 1 15 12 14 1 16 12 15 1 17 16 18 ar 18 16 19 ar 19 17 20 ar 20 17 23 ar 21 18 21 ar 22 19 22 ar 23 20 24 ar 24 21 25 ar 25 22 25 ar 26 23 27 ar 27 24 26 ar 28 24 28 1 29 26 27 ar 30 26 29 1 31 6 30 1 32 10 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 14 36 1 38 18 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 27 43 1 @MOLECULE FDBD00978 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.7075 -1.1417 -0.8490 S.O 1 UNK 0.1407 2 O -4.0107 -0.5597 -0.7901 O.3 1 UNK -0.4915 3 O1 -7.6703 2.5194 -0.3245 O.3 1 UNK -0.3829 4 O2 1.9469 -2.6323 -0.7108 O.2 1 UNK -0.2447 5 N 4.4705 -0.7188 -0.8340 N.4 1 UNK -0.2291 6 N1 3.2805 0.8601 0.1816 N.4 1 UNK -0.2291 7 N2 -0.8221 -2.4294 1.1122 N.3 1 UNK -0.2585 8 C 0.6889 -0.6330 0.5660 C.3 1 UNK 0.0775 9 C1 -0.6858 -1.2332 0.5043 C.3 1 UNK 0.0604 10 C2 -1.7052 -0.5614 -0.1431 C.3 1 UNK 0.0134 11 C3 -2.9591 -1.1619 -0.1689 C.3 1 UNK 0.1266 12 C4 3.2275 -0.2778 -0.4740 C.3 1 UNK 0.3479 13 C5 5.3867 0.1951 -0.3804 C.3 1 UNK 0.1735 14 C6 -5.1495 -0.2537 0.0126 C.3 1 UNK 0.0917 15 C7 -5.8459 0.9663 -0.5675 C.3 1 UNK 0.0049 16 C8 4.6193 1.1708 0.2498 C.3 1 UNK 0.1735 17 C9 -1.4802 0.7595 -0.7980 C.3 1 UNK -0.0345 18 C10 -3.1457 -2.3954 0.4452 C.3 1 UNK -0.0015 19 C11 -7.0669 1.3659 0.2460 C.3 1 UNK 0.0504 20 C12 6.7784 0.2504 -0.4646 C.3 1 UNK -0.0110 21 C13 -2.0551 -2.9822 1.0666 C.3 1 UNK 0.0314 22 C14 5.2615 2.2745 0.8362 C.3 1 UNK -0.0110 23 C15 7.4012 1.3558 0.1246 C.3 1 UNK -0.0575 24 C16 6.6580 2.3508 0.7637 C.3 1 UNK -0.0575 25 C17 -8.8304 2.9120 0.3963 C.3 1 UNK 0.0364 26 H 4.6718 -1.5449 -1.3302 H 1 UNK 0.3120 27 H1 2.5261 1.3778 0.5450 H 1 UNK 0.3120 28 H2 0.6021 0.4335 0.5653 H 1 UNK 0.0471 29 H3 1.1640 -0.9782 1.4605 H 1 UNK 0.0471 30 H4 -4.8375 -0.0467 1.0149 H 1 UNK 0.0697 31 H5 -5.8220 -1.0859 0.0207 H 1 UNK 0.0697 32 H6 -6.1546 0.7448 -1.5678 H 1 UNK 0.0320 33 H7 -5.1541 1.7823 -0.5477 H 1 UNK 0.0320 34 H8 -0.4589 1.0517 -0.6699 H 1 UNK 0.0279 35 H9 -2.1195 1.4923 -0.3518 H 1 UNK 0.0279 36 H10 -1.7008 0.6821 -1.8421 H 1 UNK 0.0279 37 H11 -4.0675 -2.8593 0.4384 H 1 UNK 0.0669 38 H12 -7.7715 0.5607 0.2476 H 1 UNK 0.0561 39 H13 -6.7663 1.5846 1.2493 H 1 UNK 0.0561 40 H14 7.3217 -0.4881 -0.9384 H 1 UNK 0.0661 41 H15 -2.1924 -3.8977 1.5228 H 1 UNK 0.0831 42 H16 4.7165 3.0121 1.3095 H 1 UNK 0.0661 43 H17 8.4292 1.4376 0.0863 H 1 UNK 0.0619 44 H18 7.1456 3.1547 1.1891 H 1 UNK 0.0619 45 H19 -9.2569 3.7807 -0.0601 H 1 UNK 0.0523 46 H20 -8.5631 3.1355 1.4080 H 1 UNK 0.0523 47 H21 -9.5447 2.1154 0.3838 H 1 UNK 0.0523 @BOND 1 1 4 2 2 1 8 1 3 1 12 1 4 2 11 1 5 2 14 1 6 3 19 1 7 3 25 1 8 5 12 1 9 5 13 1 10 6 12 1 11 6 16 1 12 7 9 1 13 7 21 1 14 8 9 1 15 9 10 1 16 10 11 1 17 10 17 1 18 11 18 1 19 13 16 1 20 13 20 1 21 14 15 1 22 15 19 1 23 16 22 1 24 18 21 1 25 20 23 1 26 22 24 1 27 23 24 1 28 5 26 1 29 6 27 1 30 8 28 1 31 8 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @MOLECULE FDBD00979 71 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7394 -1.3013 0.2361 O.3 1 UNK -0.4188 2 O1 1.5913 2.6185 -0.6587 O.3 1 UNK -0.3914 3 O2 -3.5425 -0.2561 -2.2679 O.2 1 UNK -0.2895 4 O3 -4.5698 1.2754 -0.2185 O.3 1 UNK -0.4568 5 O4 -2.8303 -2.6329 1.6228 O.3 1 UNK -0.4340 6 O5 7.0286 -0.2805 2.6895 O.2 1 UNK -0.2879 7 O6 -3.5619 -2.4689 -0.5569 O.2 1 UNK -0.2028 8 O7 -4.2912 2.9934 1.2964 O.2 1 UNK -0.2509 9 C -0.2693 0.1683 -1.0783 C.3 1 UNK 0.0205 10 C1 0.7999 -0.9418 -1.1840 C.3 1 UNK -0.0281 11 C2 2.2343 -0.4047 -1.2986 C.3 1 UNK -0.0310 12 C3 2.5582 0.4451 -0.0194 C.3 1 UNK 0.0007 13 C4 -1.5481 -0.7132 -1.0473 C.3 1 UNK 0.1830 14 C5 0.0282 0.9769 0.2004 C.3 1 UNK -0.0168 15 C6 0.2608 -1.8486 -2.2872 C.3 1 UNK -0.0453 16 C7 1.4694 1.5320 0.2483 C.3 1 UNK 0.0600 17 C8 4.0571 0.9456 0.0006 C.3 1 UNK 0.0131 18 C9 -1.2684 -1.8247 -2.0844 C.3 1 UNK -0.0047 19 C10 3.2315 -1.5659 -1.4626 C.3 1 UNK -0.0458 20 C11 -0.3107 1.1004 -2.3211 C.3 1 UNK -0.0551 21 C12 4.6793 -1.0918 -1.4507 C.3 1 UNK -0.0302 22 C13 4.9515 -0.2813 -0.2096 C.2 1 UNK -0.0559 23 C14 -2.8243 0.0279 -1.3104 C.2 1 UNK 0.2143 24 C15 4.3906 1.9779 -1.1000 C.3 1 UNK -0.0520 25 C16 4.3611 1.6267 1.3272 C.2 1 UNK -0.0701 26 C17 5.8996 -0.6708 0.6570 C.2 1 UNK -0.0149 27 C18 -3.1699 1.1346 -0.3368 C.3 1 UNK 0.1542 28 C19 5.3024 1.2430 2.1951 C.2 1 UNK -0.0180 29 C20 6.1495 0.0705 1.9100 C.2 1 UNK 0.1787 30 C21 -2.7900 -2.1667 0.3434 C.2 1 UNK 0.5111 31 C22 -5.0114 2.2530 0.6410 C.2 1 UNK 0.3072 32 C23 -3.8828 -3.5595 1.9101 C.3 1 UNK 0.0931 33 C24 -6.5220 2.2736 0.6519 C.3 1 UNK 0.0421 34 C25 -3.7886 -3.9783 3.3618 C.3 1 UNK -0.0305 35 C26 -7.0726 3.3241 1.6005 C.3 1 UNK -0.0552 36 H 2.4965 2.9658 -0.6274 H 1 UNK 0.2098 37 H1 0.9358 -1.5205 -0.2943 H 1 UNK 0.0310 38 H2 2.3225 0.2175 -2.1646 H 1 UNK 0.0308 39 H3 2.4974 -0.1942 0.8365 H 1 UNK 0.0340 40 H4 -0.1192 0.3400 1.0475 H 1 UNK 0.0297 41 H5 -0.6360 1.8158 0.2077 H 1 UNK 0.0297 42 H6 0.6420 -2.8427 -2.1812 H 1 UNK 0.0270 43 H7 0.5495 -1.5211 -3.2641 H 1 UNK 0.0270 44 H8 1.6469 1.8765 1.2457 H 1 UNK 0.0596 45 H9 -1.7617 -1.6032 -3.0077 H 1 UNK 0.0308 46 H10 -1.6321 -2.7730 -1.7476 H 1 UNK 0.0308 47 H11 3.0379 -2.0566 -2.3935 H 1 UNK 0.0271 48 H12 3.0983 -2.2307 -0.6348 H 1 UNK 0.0271 49 H13 -0.5181 0.5198 -3.1956 H 1 UNK 0.0237 50 H14 0.6351 1.5881 -2.4328 H 1 UNK 0.0237 51 H15 -1.0776 1.8351 -2.1905 H 1 UNK 0.0237 52 H16 4.8602 -0.4869 -2.3146 H 1 UNK 0.0310 53 H17 5.3259 -1.9443 -1.4597 H 1 UNK 0.0310 54 H18 4.1946 1.5505 -2.0611 H 1 UNK 0.0241 55 H19 5.4237 2.2485 -1.0340 H 1 UNK 0.0241 56 H20 3.7844 2.8495 -0.9669 H 1 UNK 0.0241 57 H21 3.7942 2.4521 1.5770 H 1 UNK 0.0582 58 H22 6.4663 -1.5064 0.4432 H 1 UNK 0.0655 59 H23 -2.7581 0.8999 0.6225 H 1 UNK 0.0780 60 H24 -2.7611 2.0538 -0.7012 H 1 UNK 0.0780 61 H25 5.4372 1.7714 3.0713 H 1 UNK 0.0653 62 H26 -3.7848 -4.4198 1.2815 H 1 UNK 0.0696 63 H27 -4.8306 -3.0976 1.7281 H 1 UNK 0.0696 64 H28 -6.8779 1.3120 0.9579 H 1 UNK 0.0375 65 H29 -6.8552 2.5148 -0.3359 H 1 UNK 0.0375 66 H30 -2.8395 -4.4396 3.5391 H 1 UNK 0.0262 67 H31 -4.5704 -4.6743 3.5837 H 1 UNK 0.0262 68 H32 -3.8893 -3.1171 3.9887 H 1 UNK 0.0262 69 H33 -6.7534 3.1061 2.5982 H 1 UNK 0.0235 70 H34 -8.1418 3.3173 1.5585 H 1 UNK 0.0235 71 H35 -6.7105 4.2891 1.3130 H 1 UNK 0.0235 @BOND 1 1 13 1 2 1 30 1 3 2 16 1 4 3 23 2 5 4 27 1 6 4 31 1 7 5 30 1 8 5 32 1 9 6 29 2 10 7 30 2 11 8 31 2 12 9 10 1 13 9 13 1 14 9 14 1 15 9 20 1 16 10 11 1 17 10 15 1 18 11 12 1 19 11 19 1 20 12 16 1 21 12 17 1 22 13 18 1 23 13 23 1 24 14 16 1 25 15 18 1 26 17 22 1 27 17 24 1 28 17 25 1 29 19 21 1 30 21 22 1 31 22 26 2 32 23 27 1 33 25 28 2 34 26 29 1 35 28 29 1 36 31 33 1 37 32 34 1 38 33 35 1 39 2 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 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0.3944 15 C8 -4.3342 0.5963 -0.0640 C.ar 1 UNK -0.0401 16 C9 -3.0357 -1.4301 0.1492 C.ar 1 UNK -0.0401 17 C10 -4.2645 -0.7967 -0.0377 C.ar 1 UNK 0.0412 18 H -0.9097 2.3757 0.8549 H 1 UNK 0.2648 19 H1 3.7021 0.2005 -2.1589 H 1 UNK 0.2548 20 H2 2.1344 0.7025 -2.6040 H 1 UNK 0.2548 21 H3 1.0037 3.0284 0.9198 H 1 UNK 0.2547 22 H4 2.3476 2.1484 0.3478 H 1 UNK 0.2547 23 H5 4.5754 -1.0180 -1.0118 H 1 UNK 0.0724 24 H6 4.9351 0.5546 1.5161 H 1 UNK 0.0264 25 H7 4.8082 1.2221 -0.0937 H 1 UNK 0.0264 26 H8 6.1772 0.2237 0.3326 H 1 UNK 0.0264 27 H9 4.6044 -1.9672 1.8324 H 1 UNK 0.0264 28 H10 5.8514 -2.2603 0.6441 H 1 UNK 0.0264 29 H11 4.2608 -2.9510 0.4299 H 1 UNK 0.0264 30 H12 -3.2266 2.3863 0.0762 H 1 UNK 0.0652 31 H13 -0.9677 -1.1385 0.4479 H 1 UNK 0.0652 32 H14 -5.2433 1.0649 -0.2019 H 1 UNK 0.0633 33 H15 -2.9840 -2.4606 0.1688 H 1 UNK 0.0633 @BOND 1 1 17 1 2 2 7 1 3 2 11 2 4 3 10 1 5 3 14 1 6 4 11 1 7 4 14 2 8 5 11 1 9 6 14 1 10 7 8 1 11 7 9 1 12 10 12 ar 13 10 13 ar 14 12 15 ar 15 13 16 ar 16 15 17 ar 17 16 17 ar 18 3 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 9 29 1 30 12 30 1 31 13 31 1 32 15 32 1 33 16 33 1 @MOLECULE FDBD00981 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.0292 1.0875 0.1775 S.3 1 UNK -0.0542 2 O 1.6198 1.7558 -0.9119 O.3 1 UNK -0.4916 3 O1 -5.2929 -2.6972 -0.5309 O.2 1 UNK -0.2741 4 O2 -7.5995 1.0998 0.7308 O.2 1 UNK -0.2625 5 N -6.6189 -0.9104 0.0998 N.am 1 UNK -0.2463 6 N1 4.4515 0.5301 -1.1303 N.ar 1 UNK -0.2595 7 C -4.3099 -0.4957 -0.3561 C.3 1 UNK 0.0945 8 C1 -3.1474 -0.8907 0.5373 C.3 1 UNK -0.0069 9 C2 -1.8742 -0.1835 0.1499 C.ar 1 UNK -0.0456 10 C3 -5.4333 -1.5050 -0.2798 C.2 1 UNK 0.2336 11 C4 -1.5711 1.0398 0.7289 C.ar 1 UNK -0.0551 12 C5 -1.0255 -0.7677 -0.7786 C.ar 1 UNK -0.0551 13 C6 3.7380 2.6209 -0.1395 C.3 1 UNK 0.0239 14 C7 0.4699 1.1177 -0.5615 C.ar 1 UNK 0.1205 15 C8 2.2291 2.5854 0.0762 C.3 1 UNK 0.0950 16 C9 -0.3924 1.6941 0.3711 C.ar 1 UNK -0.0197 17 C10 0.1533 -0.1133 -1.1363 C.ar 1 UNK -0.0197 18 C11 4.3697 1.2569 -0.0022 C.ar 1 UNK 0.0445 19 C12 -6.6386 0.4300 0.3827 C.2 1 UNK 0.2789 20 C13 5.4961 -1.2021 0.1936 C.ar 1 UNK -0.0295 21 C14 4.8107 0.8528 1.2386 C.ar 1 UNK -0.0400 22 C15 6.1087 -2.5560 0.2591 C.3 1 UNK -0.0291 23 C16 5.3870 -0.4093 1.3306 C.ar 1 UNK -0.0555 24 C17 5.0174 -0.6911 -1.0019 C.ar 1 UNK 0.0310 25 C18 5.0818 -3.6488 0.5527 C.3 1 UNK -0.0612 26 H -7.4433 -1.4444 0.1668 H 1 UNK 0.1583 27 H1 -3.9133 -0.4348 -1.3480 H 1 UNK 0.0515 28 H2 -2.9941 -1.9467 0.4585 H 1 UNK 0.0329 29 H3 -3.3903 -0.6095 1.5407 H 1 UNK 0.0329 30 H4 -2.2122 1.4623 1.4185 H 1 UNK 0.0621 31 H5 -1.2640 -1.6785 -1.2011 H 1 UNK 0.0621 32 H6 4.1737 3.2762 0.5855 H 1 UNK 0.0361 33 H7 3.9176 2.9654 -1.1365 H 1 UNK 0.0361 34 H8 2.0183 2.1928 1.0490 H 1 UNK 0.0700 35 H9 1.8369 3.5777 -0.0044 H 1 UNK 0.0700 36 H10 -0.1583 2.6048 0.7964 H 1 UNK 0.0654 37 H11 0.7913 -0.5399 -1.8263 H 1 UNK 0.0654 38 H12 4.7172 1.4620 2.0663 H 1 UNK 0.0636 39 H13 6.8469 -2.5616 1.0337 H 1 UNK 0.0311 40 H14 6.5408 -2.7642 -0.6974 H 1 UNK 0.0311 41 H15 5.7323 -0.7562 2.2391 H 1 UNK 0.0621 42 H16 5.0977 -1.2788 -1.8464 H 1 UNK 0.0832 43 H17 4.6308 -3.4676 1.5059 H 1 UNK 0.0233 44 H18 5.5683 -4.6017 0.5637 H 1 UNK 0.0233 45 H19 4.3272 -3.6423 -0.2059 H 1 UNK 0.0233 @BOND 1 1 7 1 2 1 19 1 3 2 14 1 4 2 15 1 5 3 10 2 6 4 19 2 7 5 10 am 8 5 19 am 9 6 18 ar 10 6 24 ar 11 7 8 1 12 7 10 1 13 8 9 1 14 9 11 ar 15 9 12 ar 16 11 16 ar 17 12 17 ar 18 13 15 1 19 13 18 1 20 14 16 ar 21 14 17 ar 22 18 21 ar 23 20 22 1 24 20 23 ar 25 20 24 ar 26 21 23 ar 27 22 25 1 28 5 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE FDBD00982 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.3723 -0.1946 0.6321 Cl 1 UNK -0.0835 2 S -0.5692 1.1839 -0.9145 S.3 1 UNK -0.1067 3 P -3.2198 0.7053 0.0589 P.3 1 UNK 0.1287 4 P1 -0.9051 -1.4961 0.1099 P.3 1 UNK 0.1287 5 O -3.9836 0.0053 1.3009 O.3 1 UNK -0.3565 6 O1 -3.2365 2.2713 0.4629 O.3 1 UNK -0.3565 7 O2 -1.8212 -2.3184 1.1594 O.3 1 UNK -0.3565 8 O3 -1.5019 -1.9533 -1.3217 O.3 1 UNK -0.3565 9 O4 -3.7903 0.3798 -1.2897 O.2 1 UNK -0.4592 10 O5 0.5704 -1.6978 0.2866 O.2 1 UNK -0.4592 11 C -1.5009 0.1965 0.3146 C.3 1 UNK 0.1162 12 C1 1.1172 0.7920 -0.4753 C.ar 1 UNK 0.0091 13 C2 1.5889 1.0907 0.8008 C.ar 1 UNK -0.0469 14 C3 1.9548 0.1887 -1.4104 C.ar 1 UNK -0.0469 15 C4 2.9058 0.7842 1.1436 C.ar 1 UNK -0.0423 16 C5 3.2717 -0.1177 -1.0675 C.ar 1 UNK -0.0423 17 C6 3.7473 0.1802 0.2095 C.ar 1 UNK 0.0410 18 H -1.3749 0.3298 1.3688 H 1 UNK 0.0571 19 H1 0.9655 1.5378 1.4911 H 1 UNK 0.0629 20 H2 1.6019 -0.0311 -2.3549 H 1 UNK 0.0629 21 H3 3.2575 1.0044 2.0885 H 1 UNK 0.0632 22 H4 3.8942 -0.5648 -1.7586 H 1 UNK 0.0632 @BOND 1 1 17 1 2 2 11 1 3 2 12 1 4 3 5 1 5 3 6 1 6 3 9 2 7 3 11 1 8 4 7 1 9 4 8 1 10 4 10 2 11 4 11 1 12 12 13 ar 13 12 14 ar 14 13 15 ar 15 14 16 ar 16 15 17 ar 17 16 17 ar 18 11 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 1 @MOLECULE FDBD00983 156 159 0 0 0 SMALL USER_CHARGES @ATOM 1 C -9.9955 1.8366 -0.0738 C.ar 1 UNK 0.0493 2 C1 -10.1266 3.1874 0.2602 C.ar 1 UNK -0.0266 3 C2 -11.1160 1.0009 0.0089 C.ar 1 UNK 0.1739 4 C3 -11.3747 3.7183 0.5914 C.ar 1 UNK -0.0122 5 C4 -12.3760 1.5406 0.2997 C.ar 1 UNK 0.2040 6 C5 -12.5078 2.9001 0.5951 C.ar 1 UNK 0.1655 7 C6 -8.6289 1.2931 -0.5159 C.3 1 UNK 0.0145 8 N -7.5220 2.2597 -0.7245 N.4 1 UNK 0.2472 9 C7 -8.9017 4.0909 0.2673 C.3 1 UNK 0.0135 10 C8 -7.9796 3.6519 -0.8830 C.3 1 UNK -0.0257 11 C9 -8.7180 0.1459 -1.5434 C.3 1 UNK 0.0203 12 C10 -6.6313 2.1224 0.4436 C.3 1 UNK -0.0266 13 C11 -5.2969 2.8809 0.2834 C.3 1 UNK 0.0219 14 C12 -4.1253 1.8797 0.2879 C.3 1 UNK 0.0973 15 O -2.8915 2.5872 0.0950 O.3 1 UNK -0.4644 16 C13 -1.8242 1.7811 0.1476 C.2 1 UNK 0.3076 17 C14 -0.5092 2.4857 -0.0478 C.3 1 UNK 0.0550 18 C15 0.7191 1.5606 0.0974 C.3 1 UNK 0.0550 19 C16 1.9844 2.3545 0.2824 C.2 1 UNK 0.3076 20 O1 3.1112 1.6324 0.3158 O.3 1 UNK -0.4644 21 C17 4.2694 2.4642 0.4845 C.3 1 UNK 0.0973 22 C18 5.5652 1.6308 0.5049 C.3 1 UNK 0.0219 23 C19 6.7324 2.5339 0.0496 C.3 1 UNK -0.0266 24 N1 7.4223 2.0382 -1.1575 N.4 1 UNK 0.2472 25 C20 -7.8019 -0.9726 -1.0629 C.ar 1 UNK -0.0346 26 C21 -8.3276 -2.0734 -0.3841 C.ar 1 UNK -0.0127 27 C22 -6.4279 -0.8932 -1.2957 C.ar 1 UNK -0.0127 28 C23 -7.4798 -3.0766 0.0975 C.ar 1 UNK 0.1654 29 C24 -5.5692 -1.8774 -0.7980 C.ar 1 UNK 0.1654 30 C25 -6.0971 -2.9640 -0.0942 C.ar 1 UNK 0.2035 31 O2 -10.9741 -0.3710 -0.1966 O.3 1 UNK -0.4908 32 O3 -13.5112 0.7315 0.2980 O.3 1 UNK -0.4885 33 O4 -13.7705 3.4212 0.8870 O.3 1 UNK -0.4913 34 C26 -11.3980 -1.1343 0.9375 C.3 1 UNK 0.0790 35 C27 -13.6917 0.0429 -0.9449 C.3 1 UNK 0.0791 36 C28 -13.8115 4.8396 1.0925 C.3 1 UNK 0.0790 37 C29 -6.7509 1.9791 -1.9486 C.3 1 UNK -0.0407 38 O5 -5.2322 -3.9345 0.4080 O.3 1 UNK -0.4885 39 O6 -4.1889 -1.7882 -0.9923 O.3 1 UNK -0.4913 40 O7 -7.9997 -4.1890 0.7637 O.3 1 UNK -0.4913 41 C30 -9.4235 -4.1847 0.9294 C.3 1 UNK 0.0790 42 C31 -5.4107 -4.1590 1.8107 C.3 1 UNK 0.0791 43 C32 -3.7504 -0.6535 -1.7507 C.3 1 UNK 0.0790 44 O8 -1.8903 0.5765 0.3389 O.2 1 UNK -0.2508 45 O9 1.9627 3.5717 0.3905 O.2 1 UNK -0.2508 46 C33 9.7715 1.3594 -0.3776 C.ar 1 UNK 0.0493 47 C34 10.1585 2.7023 -0.4238 C.ar 1 UNK -0.0266 48 C35 8.3511 0.9432 -0.7871 C.3 1 UNK 0.0145 49 C36 9.1739 3.7801 -0.8569 C.3 1 UNK 0.0135 50 C37 8.1330 3.1545 -1.8033 C.3 1 UNK -0.0257 51 C38 6.4131 1.6111 -2.1427 C.3 1 UNK -0.0407 52 C39 10.6936 0.3975 0.0473 C.ar 1 UNK 0.1739 53 C40 11.9983 0.7698 0.3958 C.ar 1 UNK 0.2040 54 C41 11.4577 3.0748 -0.0749 C.ar 1 UNK -0.0122 55 C42 12.3907 2.1103 0.3158 C.ar 1 UNK 0.1655 56 O10 10.3064 -0.9384 0.1311 O.3 1 UNK -0.4908 57 O11 12.9012 -0.2059 0.8176 O.3 1 UNK -0.4885 58 O12 13.7062 2.4709 0.6210 O.3 1 UNK -0.4913 59 C43 11.1502 -1.7995 -0.6415 C.3 1 UNK 0.0790 60 C44 13.5391 0.1127 2.0591 C.3 1 UNK 0.0791 61 C45 13.9897 3.8735 0.5407 C.3 1 UNK 0.0790 62 C46 8.3626 -0.2471 -1.7704 C.3 1 UNK 0.0203 63 C47 7.6252 -1.4032 -1.1024 C.ar 1 UNK -0.0346 64 C48 6.3742 -1.1886 -0.5196 C.ar 1 UNK -0.0127 65 C49 8.1987 -2.6752 -1.0573 C.ar 1 UNK -0.0127 66 C50 5.7237 -2.2220 0.1567 C.ar 1 UNK 0.1654 67 C51 7.5590 -3.7124 -0.3733 C.ar 1 UNK 0.1654 68 C52 6.3020 -3.4954 0.2067 C.ar 1 UNK 0.2035 69 O13 5.6204 -4.5389 0.8310 O.3 1 UNK -0.4885 70 O14 8.1842 -4.9538 -0.2785 O.3 1 UNK -0.4913 71 O15 4.4978 -1.9710 0.7696 O.3 1 UNK -0.4913 72 C53 8.3386 -5.3819 1.0793 C.3 1 UNK 0.0790 73 C54 5.4094 -5.6507 -0.0461 C.3 1 UNK 0.0791 74 C55 4.4865 -2.3443 2.1519 C.3 1 UNK 0.0790 75 Cl 8.4895 1.1462 2.5301 Cl 1 UNK -0.1454 76 Cl1 -6.0995 6.0781 0.3476 Cl 1 UNK -0.1454 77 H -11.4608 4.7176 0.8342 H 1 UNK 0.0658 78 H1 -8.2777 0.8382 0.3866 H 1 UNK 0.0909 79 H2 -8.3872 3.9975 1.2008 H 1 UNK 0.0365 80 H3 -9.1931 5.1126 0.1405 H 1 UNK 0.0365 81 H4 -8.5145 3.7366 -1.8058 H 1 UNK 0.0818 82 H5 -7.1175 4.2856 -0.8752 H 1 UNK 0.0818 83 H6 -8.3995 0.4912 -2.5048 H 1 UNK 0.0372 84 H7 -9.7254 -0.2039 -1.6308 H 1 UNK 0.0372 85 H8 -6.4170 1.0840 0.5876 H 1 UNK 0.0816 86 H9 -7.1401 2.5481 1.2831 H 1 UNK 0.0816 87 H10 -5.1796 3.5690 1.0943 H 1 UNK 0.0350 88 H11 -5.3025 3.4150 -0.6438 H 1 UNK 0.0350 89 H12 -4.2580 1.1716 -0.5033 H 1 UNK 0.0699 90 H13 -4.0989 1.3653 1.2258 H 1 UNK 0.0699 91 H14 -0.4325 3.2657 0.6806 H 1 UNK 0.0383 92 H15 -0.5014 2.8604 -1.0500 H 1 UNK 0.0383 93 H16 0.8098 0.9611 -0.7842 H 1 UNK 0.0383 94 H17 0.5777 0.9454 0.9614 H 1 UNK 0.0383 95 H18 4.1837 2.9963 1.4089 H 1 UNK 0.0699 96 H19 4.3192 3.1419 -0.3420 H 1 UNK 0.0699 97 H20 5.4705 0.7991 -0.1615 H 1 UNK 0.0350 98 H21 5.7494 1.2614 1.4921 H 1 UNK 0.0350 99 H22 7.4444 2.5948 0.8460 H 1 UNK 0.0816 100 H23 6.3156 3.4885 -0.1950 H 1 UNK 0.0816 101 H24 -9.3464 -2.1475 -0.2369 H 1 UNK 0.0658 102 H25 -6.0440 -0.1036 -1.8382 H 1 UNK 0.0658 103 H26 -11.2709 -2.1769 0.7334 H 1 UNK 0.0660 104 H27 -12.4298 -0.9332 1.1373 H 1 UNK 0.0660 105 H28 -10.8103 -0.8634 1.7896 H 1 UNK 0.0660 106 H29 -14.5732 -0.5614 -0.8931 H 1 UNK 0.0660 107 H30 -12.8427 -0.5802 -1.1340 H 1 UNK 0.0660 108 H31 -13.7941 0.7559 -1.7361 H 1 UNK 0.0660 109 H32 -14.8155 5.1398 1.3086 H 1 UNK 0.0660 110 H33 -13.4727 5.3380 0.2084 H 1 UNK 0.0660 111 H34 -13.1769 5.0995 1.9138 H 1 UNK 0.0660 112 H35 -6.3786 0.9766 -1.9136 H 1 UNK 0.0778 113 H36 -5.9302 2.6622 -2.0176 H 1 UNK 0.0778 114 H37 -7.3841 2.0948 -2.8034 H 1 UNK 0.0778 115 H38 -9.7250 -5.0713 1.4470 H 1 UNK 0.0660 116 H39 -9.8943 -4.1549 -0.0310 H 1 UNK 0.0660 117 H40 -9.7141 -3.3247 1.4959 H 1 UNK 0.0660 118 H41 -4.7244 -4.9101 2.1419 H 1 UNK 0.0660 119 H42 -6.4129 -4.4854 1.9950 H 1 UNK 0.0660 120 H43 -5.2282 -3.2492 2.3436 H 1 UNK 0.0660 121 H44 -2.6846 -0.6764 -1.8429 H 1 UNK 0.0660 122 H45 -4.0459 0.2453 -1.2510 H 1 UNK 0.0660 123 H46 -4.1934 -0.6824 -2.7243 H 1 UNK 0.0660 124 H47 7.9034 0.5943 0.1199 H 1 UNK 0.0909 125 H48 9.6981 4.5617 -1.3660 H 1 UNK 0.0365 126 H49 8.6834 4.1888 0.0017 H 1 UNK 0.0365 127 H50 7.4226 3.9039 -2.0837 H 1 UNK 0.0818 128 H51 8.6445 2.7756 -2.6634 H 1 UNK 0.0818 129 H52 5.8488 0.7941 -1.7439 H 1 UNK 0.0778 130 H53 6.9020 1.3013 -3.0427 H 1 UNK 0.0778 131 H54 5.7558 2.4278 -2.3569 H 1 UNK 0.0778 132 H55 11.7313 4.0694 -0.1057 H 1 UNK 0.0658 133 H56 10.8128 -2.8103 -0.5445 H 1 UNK 0.0660 134 H57 12.1570 -1.7240 -0.2871 H 1 UNK 0.0660 135 H58 11.1114 -1.5077 -1.6702 H 1 UNK 0.0660 136 H59 14.2156 -0.6727 2.3243 H 1 UNK 0.0660 137 H60 12.7983 0.2187 2.8238 H 1 UNK 0.0660 138 H61 14.0801 1.0302 1.9570 H 1 UNK 0.0660 139 H62 15.0158 4.0449 0.7909 H 1 UNK 0.0660 140 H63 13.3621 4.4040 1.2259 H 1 UNK 0.0660 141 H64 13.8028 4.2187 -0.4547 H 1 UNK 0.0660 142 H65 9.3710 -0.5330 -1.9856 H 1 UNK 0.0372 143 H66 7.8870 0.0207 -2.6907 H 1 UNK 0.0372 144 H67 5.9282 -0.2606 -0.5894 H 1 UNK 0.0658 145 H68 9.0987 -2.8503 -1.5310 H 1 UNK 0.0658 146 H69 8.8217 -6.3364 1.0996 H 1 UNK 0.0660 147 H70 7.3762 -5.4594 1.5405 H 1 UNK 0.0660 148 H71 8.9332 -4.6698 1.6124 H 1 UNK 0.0660 149 H72 4.8847 -6.4229 0.4767 H 1 UNK 0.0660 150 H73 6.3542 -6.0252 -0.3809 H 1 UNK 0.0660 151 H74 4.8317 -5.3350 -0.8896 H 1 UNK 0.0660 152 H75 3.5255 -2.1308 2.5711 H 1 UNK 0.0660 153 H76 5.2359 -1.7899 2.6772 H 1 UNK 0.0660 154 H77 4.6897 -3.3911 2.2403 H 1 UNK 0.0660 155 H78 9.8195 1.1462 2.5301 H 1 UNK 0.1454 156 H79 -4.7695 6.0781 0.3476 H 1 UNK 0.1454 @BOND 1 1 2 ar 2 1 3 ar 3 2 4 ar 4 3 5 ar 5 4 6 ar 6 5 6 ar 7 7 1 1 8 7 11 1 9 8 7 1 10 12 8 1 11 8 37 1 12 9 2 1 13 8 10 1 14 10 9 1 15 13 12 1 16 14 13 1 17 15 14 1 18 16 15 1 19 17 16 1 20 18 17 1 21 19 18 1 22 20 19 1 23 21 20 1 24 22 21 1 25 23 22 1 26 24 23 1 27 24 51 1 28 11 25 1 29 25 26 ar 30 25 27 ar 31 26 28 ar 32 27 29 ar 33 28 30 ar 34 29 30 ar 35 3 31 1 36 5 32 1 37 6 33 1 38 31 34 1 39 32 35 1 40 33 36 1 41 30 38 1 42 29 39 1 43 28 40 1 44 40 41 1 45 38 42 1 46 39 43 1 47 16 44 2 48 19 45 2 49 46 47 ar 50 48 24 1 51 48 46 1 52 48 62 1 53 47 49 1 54 24 50 1 55 50 49 1 56 46 52 ar 57 52 53 ar 58 47 54 ar 59 53 55 ar 60 55 54 ar 61 52 56 1 62 53 57 1 63 55 58 1 64 56 59 1 65 57 60 1 66 58 61 1 67 62 63 1 68 63 64 ar 69 63 65 ar 70 64 66 ar 71 65 67 ar 72 66 68 ar 73 68 67 ar 74 68 69 1 75 67 70 1 76 66 71 1 77 70 72 1 78 69 73 1 79 71 74 1 80 4 77 1 81 7 78 1 82 9 79 1 83 9 80 1 84 10 81 1 85 10 82 1 86 11 83 1 87 11 84 1 88 12 85 1 89 12 86 1 90 13 87 1 91 13 88 1 92 14 89 1 93 14 90 1 94 17 91 1 95 17 92 1 96 18 93 1 97 18 94 1 98 21 95 1 99 21 96 1 100 22 97 1 101 22 98 1 102 23 99 1 103 23 100 1 104 26 101 1 105 27 102 1 106 34 103 1 107 34 104 1 108 34 105 1 109 35 106 1 110 35 107 1 111 35 108 1 112 36 109 1 113 36 110 1 114 36 111 1 115 37 112 1 116 37 113 1 117 37 114 1 118 41 115 1 119 41 116 1 120 41 117 1 121 42 118 1 122 42 119 1 123 42 120 1 124 43 121 1 125 43 122 1 126 43 123 1 127 48 124 1 128 49 125 1 129 49 126 1 130 50 127 1 131 50 128 1 132 51 129 1 133 51 130 1 134 51 131 1 135 54 132 1 136 59 133 1 137 59 134 1 138 59 135 1 139 60 136 1 140 60 137 1 141 60 138 1 142 61 139 1 143 61 140 1 144 61 141 1 145 62 142 1 146 62 143 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-0.0259 18 C11 -0.9433 -3.1812 -2.1293 C.3 1 UNK -0.0094 19 C12 -4.3312 -0.6693 2.1435 C.3 1 UNK -0.0456 20 C13 1.9547 2.8589 -1.4375 C.3 1 UNK -0.0096 21 C14 -0.0921 -1.0525 -2.9291 C.3 1 UNK -0.0524 22 C15 -0.1441 -2.4422 -3.0055 C.3 1 UNK -0.0480 23 C16 3.1696 2.0415 -1.0284 C.3 1 UNK 0.0879 24 C17 3.4830 -0.0692 0.0217 C.3 1 UNK 0.0850 25 C18 2.8391 -0.6607 1.1084 C.3 1 UNK 0.0844 26 C19 4.8564 -0.2406 -0.1530 C.3 1 UNK -0.0242 27 C20 3.5684 -1.4238 2.0204 C.3 1 UNK -0.0242 28 C21 5.5856 -1.0036 0.7589 C.3 1 UNK -0.0505 29 C22 4.9418 -1.5951 1.8455 C.3 1 UNK -0.0506 30 C23 0.9172 -1.1390 2.4251 C.3 1 UNK 0.0369 31 H -2.9729 4.6581 0.5724 H 1 UNK 0.2101 32 H1 -3.3048 -3.4498 -0.6466 H 1 UNK 0.2019 33 H2 -2.0232 -3.5437 0.4279 H 1 UNK 0.2019 34 H3 0.6527 1.7721 -0.3158 H 1 UNK 0.2015 35 H4 1.2489 3.1430 0.4417 H 1 UNK 0.2015 36 H5 -2.3147 0.3233 -0.1501 H 1 UNK 0.0385 37 H6 -1.4104 -0.0599 -1.2638 H 1 UNK 0.0361 38 H7 -3.7221 -2.3027 1.2592 H 1 UNK 0.0854 39 H8 -1.3095 -3.3243 -1.7071 H 1 UNK 0.0853 40 H9 -2.2567 0.3706 -0.2619 H 1 UNK 0.0601 41 H10 -0.6728 4.3478 1.0555 H 1 UNK 0.0670 42 H11 -0.8473 1.9566 1.3990 H 1 UNK 0.0588 43 H12 -2.3203 2.7615 1.8676 H 1 UNK 0.0588 44 H13 -0.8081 2.9360 -1.5803 H 1 UNK 0.0840 45 H14 0.0436 4.4435 -1.2310 H 1 UNK 0.0840 46 H15 -3.5311 -2.4857 2.3725 H 1 UNK 0.0320 47 H16 -4.8753 -2.2898 1.1774 H 1 UNK 0.0320 48 H17 -0.1479 0.2003 -1.3787 H 1 UNK 0.0270 49 H18 -1.5418 0.1999 -2.5535 H 1 UNK 0.0270 50 H19 -4.6464 1.1153 1.3361 H 1 UNK 0.0290 51 H20 -3.2130 0.8801 2.4561 H 1 UNK 0.0290 52 H21 -1.6348 -3.7419 -2.7229 H 1 UNK 0.0320 53 H22 -0.2516 -3.7632 -1.5569 H 1 UNK 0.0320 54 H23 -4.0615 -0.7090 3.1782 H 1 UNK 0.0268 55 H24 -5.3691 -0.5958 1.8941 H 1 UNK 0.0268 56 H25 2.2401 3.8849 -1.5409 H 1 UNK 0.0836 57 H26 1.5832 2.4817 -2.3674 H 1 UNK 0.0836 58 H27 0.9325 -0.7940 -2.7613 H 1 UNK 0.0265 59 H28 -0.5429 -0.7464 -3.8500 H 1 UNK 0.0265 60 H29 -0.4760 -2.6804 -3.9944 H 1 UNK 0.0267 61 H30 0.8463 -2.7310 -2.7214 H 1 UNK 0.0267 62 H31 3.9254 2.1183 -1.7819 H 1 UNK 0.0613 63 H32 3.5615 2.4097 -0.1034 H 1 UNK 0.0613 64 H33 2.5789 -0.2783 0.5544 H 1 UNK 0.0622 65 H34 2.8143 0.0191 0.2825 H 1 UNK 0.0622 66 H35 5.2918 0.7368 -0.1558 H 1 UNK 0.0291 67 H36 4.9202 -0.8101 -1.0566 H 1 UNK 0.0291 68 H37 3.1331 -2.4012 2.0232 H 1 UNK 0.0291 69 H38 3.5046 -0.8544 2.9241 H 1 UNK 0.0291 70 H39 6.3440 -0.3641 1.1599 H 1 UNK 0.0266 71 H40 5.9064 -1.8422 0.1769 H 1 UNK 0.0266 72 H41 5.1147 -2.6484 1.7710 H 1 UNK 0.0266 73 H42 5.3623 -1.0859 2.6874 H 1 UNK 0.0266 74 H43 -0.1331 -0.9359 2.4494 H 1 UNK 0.0524 75 H44 1.3738 -0.7639 3.3172 H 1 UNK 0.0524 76 H45 1.0748 -2.1954 2.3608 H 1 UNK 0.0524 @BOND 1 1 11 1 2 1 13 1 3 2 12 1 4 3 23 1 5 3 24 1 6 4 25 1 7 4 30 1 8 5 9 1 9 5 10 1 10 6 14 1 11 6 20 1 12 7 8 1 13 7 9 1 14 7 11 1 15 8 10 1 16 8 16 1 17 9 15 1 18 10 18 1 19 11 17 1 20 12 13 1 21 12 14 1 22 15 19 1 23 16 21 1 24 17 19 1 25 18 22 1 26 20 23 1 27 21 22 1 28 24 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 29 1 34 2 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 21 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 23 63 1 67 24 64 1 68 25 65 1 69 26 66 1 70 26 67 1 71 27 68 1 72 27 69 1 73 28 70 1 74 28 71 1 75 29 72 1 76 29 73 1 77 30 74 1 78 30 75 1 79 30 76 1 @MOLECULE FDBD00985 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.6954 -2.8989 -0.2014 F 1 UNK -0.2395 2 O -1.0001 1.7595 0.2511 O.3 1 UNK -0.3597 3 O1 3.3312 -2.4088 -0.0781 O.2 1 UNK -0.2960 4 O2 5.6199 -1.2542 -0.6385 O.co2 1 UNK -0.5489 5 O3 5.9734 0.6276 0.6121 O.co2 1 UNK -0.5489 6 N -2.7213 -0.3486 0.0160 N.4 1 UNK 0.2489 7 N1 1.8461 1.3746 0.1655 N.4 1 UNK 0.2442 8 N2 -5.5669 -0.1342 -0.1096 N.4 1 UNK 0.2405 9 C -3.5512 -0.9730 1.0509 C.3 1 UNK 0.0099 10 C1 -3.3853 -0.1080 -1.2713 C.3 1 UNK 0.0099 11 C2 1.2583 2.7168 0.1438 C.3 1 UNK 0.0006 12 C3 -1.3384 -0.5623 0.0128 C.3 1 UNK 0.0434 13 C4 0.9384 0.2982 0.1030 C.3 1 UNK 0.0215 14 C5 -0.4488 0.5071 0.1313 C.3 1 UNK 0.1467 15 C6 -4.8858 -0.2358 1.1867 C.3 1 UNK 0.0092 16 C7 -4.7244 0.6021 -1.0601 C.3 1 UNK 0.0092 17 C8 -0.0942 2.6867 0.8573 C.3 1 UNK 0.0910 18 C9 1.4128 -1.0234 0.0026 C.3 1 UNK 0.0666 19 C10 -0.8501 -1.8632 -0.0975 C.3 1 UNK 0.1466 20 C11 3.2037 1.1260 0.1461 C.3 1 UNK -0.0162 21 C12 0.5242 -2.0994 -0.0962 C.3 1 UNK -0.0015 22 C13 1.1371 3.2138 -1.2992 C.3 1 UNK -0.0194 23 C14 2.8787 -1.2731 -0.0067 C.2 1 UNK 0.1555 24 C15 -6.8641 0.5237 0.0424 C.3 1 UNK -0.0427 25 C16 3.7708 -0.0847 0.0727 C.3 1 UNK 0.0970 26 C17 5.2315 -0.1688 0.0640 C.2 1 UNK 0.0571 27 H -2.6534 0.5906 0.4081 H 1 UNK 0.2043 28 H1 2.4765 1.6603 0.9148 H 1 UNK 0.2041 29 H2 -5.7276 -1.0742 -0.4715 H 1 UNK 0.2035 30 H3 -3.0329 -0.9377 1.9863 H 1 UNK 0.0868 31 H4 -3.7439 -1.9882 0.7734 H 1 UNK 0.0868 32 H5 -3.5567 -1.0446 -1.7594 H 1 UNK 0.0868 33 H6 -2.7560 0.5129 -1.8742 H 1 UNK 0.0868 34 H7 1.8918 3.4050 0.6633 H 1 UNK 0.0871 35 H8 -1.2907 0.3736 -0.5036 H 1 UNK 0.0908 36 H9 1.2288 1.2950 0.3619 H 1 UNK 0.0886 37 H10 0.5571 0.5700 0.4907 H 1 UNK 0.0712 38 H11 -5.5124 -0.7701 1.8699 H 1 UNK 0.0868 39 H12 -4.6931 0.7527 1.5481 H 1 UNK 0.0868 40 H13 -4.5427 1.5849 -0.6780 H 1 UNK 0.0868 41 H14 -5.2348 0.6530 -1.9992 H 1 UNK 0.0868 42 H15 0.0597 2.4025 1.8773 H 1 UNK 0.0616 43 H16 -0.5259 3.6633 0.7883 H 1 UNK 0.0616 44 H17 0.4291 -1.1502 0.4042 H 1 UNK 0.0435 45 H18 -1.3620 -0.9641 -0.3703 H 1 UNK 0.0710 46 H19 3.5843 1.5627 1.0457 H 1 UNK 0.0825 47 H20 3.4510 1.5084 -0.8222 H 1 UNK 0.0825 48 H21 0.7270 -2.7462 0.7317 H 1 UNK 0.0304 49 H22 0.7110 -2.4874 -1.0757 H 1 UNK 0.0304 50 H23 0.5084 2.5489 -1.8538 H 1 UNK 0.0285 51 H24 2.1077 3.2447 -1.7485 H 1 UNK 0.0285 52 H25 0.7105 4.1951 -1.3038 H 1 UNK 0.0285 53 H26 -6.7196 1.5137 0.4218 H 1 UNK 0.0778 54 H27 -7.4696 -0.0350 0.7251 H 1 UNK 0.0778 55 H28 -7.3522 0.5738 -0.9085 H 1 UNK 0.0778 56 H29 4.2577 -1.0334 0.1611 H 1 UNK 0.0491 @BOND 1 1 19 1 2 2 14 1 3 2 17 1 4 3 23 2 5 4 26 ar 6 5 26 ar 7 6 9 1 8 6 10 1 9 6 12 1 10 7 11 1 11 7 13 1 12 7 20 1 13 8 15 1 14 8 16 1 15 8 24 1 16 9 15 1 17 10 16 1 18 11 17 1 19 11 22 1 20 12 14 1 21 12 19 1 22 13 14 1 23 13 18 1 24 18 21 1 25 18 23 1 26 19 21 1 27 20 25 1 28 23 25 1 29 25 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 24 54 1 58 24 55 1 59 25 56 1 @MOLECULE FDBD00986 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6146 -1.7371 0.6817 S.O 1 UNK 0.0538 2 O -1.0811 -3.1918 -0.0175 O.2 1 UNK -0.2729 3 O1 -0.0725 0.0967 3.2111 O.2 1 UNK -0.2729 4 O2 4.2390 -1.2507 1.9531 O.2 1 UNK -0.2521 5 N -1.6787 -0.9025 0.2525 N.am 1 UNK -0.1804 6 N1 -1.2862 0.1087 1.1629 N.am 1 UNK -0.1804 7 C -0.3411 -1.8970 1.8788 C.3 1 UNK 0.1164 8 C1 1.1357 -2.2330 1.7779 C.3 1 UNK -0.0216 9 C2 -1.0403 -2.1140 0.5574 C.2 1 UNK 0.2487 10 C3 -0.5555 -0.4428 2.2266 C.2 1 UNK 0.2487 11 C4 1.8429 -1.3347 0.7717 C.3 1 UNK 0.0291 12 C5 -2.8438 -0.8354 -0.5703 C.ar 1 UNK 0.0566 13 C6 -1.2375 1.5003 0.8457 C.ar 1 UNK 0.0566 14 C7 -3.0456 -1.7816 -1.5776 C.ar 1 UNK -0.0386 15 C8 -1.0122 2.4416 1.8528 C.ar 1 UNK -0.0386 16 C9 -3.7860 0.1760 -0.3705 C.ar 1 UNK -0.0386 17 C10 -1.4144 1.9258 -0.4730 C.ar 1 UNK -0.0386 18 C11 4.0460 -0.5339 -0.5910 C.ar 1 UNK 0.0388 19 C12 -4.1838 -1.7165 -2.3813 C.ar 1 UNK -0.0599 20 C13 -0.9642 3.8008 1.5431 C.ar 1 UNK -0.0599 21 C14 -4.9242 0.2409 -1.1741 C.ar 1 UNK -0.0599 22 C15 -1.3663 3.2851 -0.7826 C.ar 1 UNK -0.0599 23 C16 -5.1231 -0.7054 -2.1795 C.ar 1 UNK -0.0616 24 C17 -1.1411 4.2225 0.2255 C.ar 1 UNK -0.0616 25 C18 4.4405 0.7462 -0.2208 C.ar 1 UNK -0.0459 26 C19 3.9803 -0.8977 -1.9307 C.ar 1 UNK -0.0459 27 C20 4.7739 1.6766 -1.2051 C.ar 1 UNK -0.0606 28 C21 4.3139 0.0329 -2.9148 C.ar 1 UNK -0.0606 29 C22 4.7107 1.3200 -2.5519 C.ar 1 UNK -0.0617 30 H -0.7354 -2.5371 2.6402 H 1 UNK 0.0491 31 H1 1.2405 -3.2520 1.4687 H 1 UNK 0.0286 32 H2 1.5822 -2.0796 2.7381 H 1 UNK 0.0286 33 H3 1.4020 -1.4735 -0.1933 H 1 UNK 0.0405 34 H4 1.7374 -0.3174 1.0860 H 1 UNK 0.0405 35 H5 -2.3513 -2.5303 -1.7276 H 1 UNK 0.0637 36 H6 -0.8810 2.1308 2.8281 H 1 UNK 0.0637 37 H7 -3.6398 0.8766 0.3730 H 1 UNK 0.0637 38 H8 -1.5810 1.2332 -1.2197 H 1 UNK 0.0637 39 H9 -4.3309 -2.4165 -3.1252 H 1 UNK 0.0618 40 H10 -0.7978 4.4944 2.2889 H 1 UNK 0.0618 41 H11 -5.6192 0.9890 -1.0249 H 1 UNK 0.0618 42 H12 -1.4973 3.5972 -1.7575 H 1 UNK 0.0618 43 H13 -5.9653 -0.6574 -2.7740 H 1 UNK 0.0618 44 H14 -1.1054 5.2281 -0.0036 H 1 UNK 0.0618 45 H15 4.4865 1.0069 0.7767 H 1 UNK 0.0629 46 H16 3.6864 -1.8508 -2.1959 H 1 UNK 0.0629 47 H17 5.0674 2.6289 -0.9367 H 1 UNK 0.0618 48 H18 4.2671 -0.2309 -3.9114 H 1 UNK 0.0618 49 H19 4.9575 2.0084 -3.2801 H 1 UNK 0.0618 @BOND 1 1 4 2 2 1 11 1 3 1 18 1 4 2 9 2 5 3 10 2 6 5 6 1 7 5 9 am 8 5 12 1 9 6 10 am 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 8 11 1 15 12 14 ar 16 12 16 ar 17 13 15 ar 18 13 17 ar 19 14 19 ar 20 15 20 ar 21 16 21 ar 22 17 22 ar 23 18 25 ar 24 18 26 ar 25 19 23 ar 26 20 24 ar 27 21 23 ar 28 22 24 ar 29 25 27 ar 30 26 28 ar 31 27 29 ar 32 28 29 ar 33 7 30 1 34 8 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 @MOLECULE FDBD00987 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4078 1.6016 -1.9718 S.3 1 UNK -0.1310 2 S1 5.2600 -0.4368 -0.7075 S.3 1 UNK -0.1158 3 O 1.3193 0.7654 2.2628 O.2 1 UNK -0.2731 4 O1 -4.6848 0.2719 -0.5572 O.3 1 UNK -0.4603 5 O2 -1.7174 0.1295 2.9316 O.co2 1 UNK -0.5433 6 O3 -1.5411 -1.8181 1.7457 O.co2 1 UNK -0.5433 7 O4 3.9905 1.8346 1.0001 O.2 1 UNK -0.2749 8 O5 -6.1112 -1.5447 -0.5033 O.2 1 UNK -0.2512 9 N -0.3533 1.1177 0.6382 N.am 1 UNK -0.2533 10 N1 2.3387 1.8679 -0.6308 N.am 1 UNK -0.3011 11 N2 1.4566 -2.9733 -0.3408 N.ar 1 UNK -0.2632 12 C -0.1999 2.2247 -0.2881 C.3 1 UNK 0.1041 13 C1 1.2511 2.3316 0.2301 C.3 1 UNK 0.1283 14 C2 0.8140 1.2872 1.2965 C.2 1 UNK 0.2438 15 C3 -1.4303 0.2909 0.6546 C.2 1 UNK 0.0631 16 C4 -2.3072 0.2514 -0.3767 C.2 1 UNK 0.0004 17 C5 -2.1176 1.0388 -1.6714 C.3 1 UNK 0.0219 18 C6 -3.5687 -0.5781 -0.3979 C.3 1 UNK 0.1164 19 C7 -1.5654 -0.6056 1.8124 C.2 1 UNK 0.0860 20 C8 3.6341 1.6564 -0.1636 C.2 1 UNK 0.2239 21 C9 4.5866 1.1598 -1.2248 C.3 1 UNK 0.0748 22 C10 -5.9115 -0.3410 -0.5951 C.2 1 UNK 0.3043 23 C11 3.7744 -1.4267 -0.5641 C.ar 1 UNK 0.0112 24 C12 -6.9960 0.6790 -0.7664 C.3 1 UNK 0.0332 25 C13 2.9568 -1.6230 -1.6716 C.ar 1 UNK -0.0302 26 C14 3.4346 -2.0029 0.6548 C.ar 1 UNK -0.0302 27 C15 1.8196 -2.3976 -1.5089 C.ar 1 UNK 0.0286 28 C16 2.2759 -2.7605 0.7134 C.ar 1 UNK 0.0286 29 H 2.1472 1.6979 -1.5814 H 1 UNK 0.1496 30 H1 -0.8086 3.1039 -0.3237 H 1 UNK 0.0644 31 H2 1.6819 3.2871 0.4455 H 1 UNK 0.0622 32 H3 -2.4122 0.4141 -2.4886 H 1 UNK 0.0424 33 H4 -2.7168 1.9207 -1.5816 H 1 UNK 0.0424 34 H5 -3.5275 -1.2701 -1.2129 H 1 UNK 0.0746 35 H6 -3.6579 -1.1175 0.5219 H 1 UNK 0.0746 36 H7 4.0640 1.0458 -2.1515 H 1 UNK 0.0474 37 H8 5.3821 1.8633 -1.3556 H 1 UNK 0.0474 38 H9 -6.5619 1.6555 -0.8206 H 1 UNK 0.0342 39 H10 -7.6649 0.6318 0.0674 H 1 UNK 0.0342 40 H11 -7.5355 0.4780 -1.6683 H 1 UNK 0.0342 41 H12 3.1897 -1.2049 -2.5859 H 1 UNK 0.0644 42 H13 4.0267 -1.8705 1.4896 H 1 UNK 0.0644 43 H14 1.2121 -2.5441 -2.3302 H 1 UNK 0.0830 44 H15 2.0227 -3.1888 1.6176 H 1 UNK 0.0830 @BOND 1 1 12 1 2 1 17 1 3 2 21 1 4 2 23 1 5 3 14 2 6 4 18 1 7 4 22 1 8 5 19 ar 9 6 19 ar 10 7 20 2 11 8 22 2 12 9 12 1 13 9 14 am 14 9 15 1 15 10 13 1 16 10 20 am 17 11 27 ar 18 11 28 ar 19 12 13 1 20 13 14 1 21 15 16 2 22 15 19 1 23 16 17 1 24 16 18 1 25 20 21 1 26 22 24 1 27 23 25 ar 28 23 26 ar 29 25 27 ar 30 26 28 ar 31 10 29 1 32 12 30 1 33 13 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 21 36 1 39 21 37 1 40 24 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 26 42 1 45 27 43 1 46 28 44 1 @MOLECULE FDBD00988 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5321 1.1632 1.0320 S.3 1 UNK -0.1312 2 O -2.7683 -2.4477 -0.8584 O.2 1 UNK -0.2731 3 O1 1.7073 -2.4266 1.5717 O.2 1 UNK -0.2692 4 O2 -4.2298 0.3717 -2.0859 O.co2 1 UNK -0.5433 5 O3 -5.6541 -0.1335 -0.3693 O.co2 1 UNK -0.5433 6 O4 4.9997 3.2775 -0.1631 O.3 1 UNK -0.5068 7 N -2.5411 -0.4261 0.3341 N.am 1 UNK -0.2534 8 N1 0.2715 -1.5940 -0.0472 N.am 1 UNK -0.2968 9 N2 3.6008 -2.9091 -0.3810 N.4 1 UNK 0.2307 10 C -1.5036 -0.3284 1.3445 C.3 1 UNK 0.1041 11 C1 -0.9460 -1.6455 0.7617 C.3 1 UNK 0.1285 12 C2 -2.2521 -1.6782 -0.0823 C.2 1 UNK 0.2438 13 C3 -3.4240 0.5685 0.0602 C.2 1 UNK 0.0596 14 C4 -1.9641 2.2745 1.2434 C.3 1 UNK 0.0184 15 C5 -3.2236 1.8333 0.5011 C.2 1 UNK -0.0396 16 C6 1.5182 -1.9963 0.4351 C.2 1 UNK 0.2665 17 C7 -4.1958 2.9723 0.3084 C.3 1 UNK -0.0409 18 C8 -4.5729 0.2249 -0.7909 C.2 1 UNK 0.0859 19 C9 2.6346 -1.8269 -0.5896 C.3 1 UNK 0.0789 20 C10 3.2694 -0.4565 -0.4749 C.ar 1 UNK 0.0093 21 C11 3.2483 0.3896 -1.5689 C.ar 1 UNK -0.0493 22 C12 3.8554 -0.0832 0.7213 C.ar 1 UNK -0.0493 23 C13 3.8332 1.6515 -1.4634 C.ar 1 UNK -0.0197 24 C14 4.4402 1.1788 0.8269 C.ar 1 UNK -0.0197 25 C15 4.4290 2.0462 -0.2655 C.ar 1 UNK 0.1169 26 H 4.9920 3.8599 -0.8970 H 1 UNK 0.2921 27 H1 0.2091 -1.2613 -0.9717 H 1 UNK 0.1497 28 H2 3.1278 -3.8086 -0.4678 H 1 UNK 0.2005 29 H3 4.0072 -2.8271 0.5510 H 1 UNK 0.2005 30 H4 4.3399 -2.8447 -1.0810 H 1 UNK 0.2005 31 H5 -1.6593 -0.2481 2.4001 H 1 UNK 0.0644 32 H6 -0.6133 -2.4286 1.4105 H 1 UNK 0.0622 33 H7 -1.6891 3.2453 0.8872 H 1 UNK 0.0423 34 H8 -2.2059 2.2640 2.2857 H 1 UNK 0.0423 35 H9 -5.0602 2.6189 -0.2140 H 1 UNK 0.0275 36 H10 -3.7278 3.7484 -0.2604 H 1 UNK 0.0275 37 H11 -4.4885 3.3568 1.2631 H 1 UNK 0.0275 38 H12 2.2474 -1.8888 -1.5852 H 1 UNK 0.1002 39 H13 2.8055 0.0911 -2.4520 H 1 UNK 0.0623 40 H14 3.8599 -0.7301 1.5253 H 1 UNK 0.0623 41 H15 3.8251 2.2931 -2.2716 H 1 UNK 0.0654 42 H16 4.8811 1.4707 1.7131 H 1 UNK 0.0654 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 18 ar 6 5 18 ar 7 6 25 1 8 7 10 1 9 7 12 am 10 7 13 1 11 8 11 1 12 8 16 am 13 9 19 1 14 10 11 1 15 11 12 1 16 13 15 2 17 13 18 1 18 14 15 1 19 15 17 1 20 16 19 1 21 19 20 1 22 20 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 25 ar 28 6 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 14 33 1 36 14 34 1 37 17 35 1 38 17 36 1 39 17 37 1 40 19 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 @MOLECULE FDBD00989 159 165 0 0 0 SMALL USER_CHARGES @ATOM 1 N -0.6637 0.3407 -0.7001 N.am 1 UNK -0.2855 2 N1 3.5005 -5.2577 -0.0907 N.am 1 UNK -0.2858 3 C 0.3836 1.3396 -0.7865 C.3 1 UNK 0.1283 4 C1 -0.4286 -0.9331 -1.0860 C.2 1 UNK 0.2392 5 C2 3.8622 -3.9895 0.2017 C.2 1 UNK 0.2391 6 C3 -1.2009 -5.6773 -1.2151 C.3 1 UNK 0.1282 7 C4 -1.5573 -1.9306 -1.0138 C.3 1 UNK 0.1261 8 C5 1.1842 1.3759 0.4869 C.2 1 UNK 0.2380 9 C6 4.8598 -3.7650 1.3102 C.3 1 UNK 0.1254 10 N2 -1.1014 -3.2622 -1.3655 N.am 1 UNK -0.3003 11 N3 0.2047 -5.7271 -1.5839 N.am 1 UNK -0.3003 12 N4 4.8717 -2.3917 1.7881 N.am 1 UNK -0.3003 13 C7 -1.6437 -4.3213 -0.7347 C.2 1 UNK 0.2367 14 N5 1.9269 2.4831 0.6863 N.am 1 UNK -0.2866 15 S -5.3657 -11.1949 -0.4718 S.3 1 UNK 0.0426 16 C8 1.1517 -5.3307 -0.7104 C.2 1 UNK 0.2343 17 C9 2.5697 -5.5211 -1.1684 C.3 1 UNK 0.1047 18 C10 5.4476 -1.4239 1.0453 C.2 1 UNK 0.2341 19 N6 11.3626 1.2000 -1.7942 N.ar 1 UNK -0.0776 20 C11 -1.6000 -6.8385 -0.2787 C.3 1 UNK 0.1119 21 C12 12.8653 0.9666 -0.1526 C.ar 1 UNK 0.0130 22 C13 -1.9675 0.7428 -0.2123 C.3 1 UNK 0.0206 23 C14 13.4892 1.2449 -1.3664 C.ar 1 UNK 0.1678 24 C15 11.5140 0.9528 -0.4805 C.ar 1 UNK 0.1139 25 O 12.5984 1.3952 -2.3918 O.2 1 UNK -0.3541 26 C16 -0.4898 2.6088 -0.8388 C.3 1 UNK 0.0862 27 C17 5.4697 -0.0481 1.6427 C.3 1 UNK 0.1021 28 C18 -3.2853 -10.7422 0.9472 C.ar 1 UNK 0.1961 29 C19 7.2425 -0.0168 3.3309 C.2 1 UNK 0.2447 30 C20 2.6798 2.6301 1.9199 C.3 1 UNK 0.1476 31 C21 -1.7874 2.2671 -0.0748 C.3 1 UNK 0.0002 32 N7 5.9343 -0.1307 3.0150 N.am 1 UNK -0.2999 33 C22 -2.7446 -1.6039 -1.9449 C.3 1 UNK 0.0902 34 O1 -4.6247 -11.1250 0.9969 O.3 1 UNK -0.3568 35 C23 -4.0155 -1.3516 -1.1135 C.3 1 UNK 0.0519 36 C24 -1.0846 -8.1798 -0.8390 C.3 1 UNK 0.1083 37 C25 -1.5264 -9.3216 0.0698 C.ar 1 UNK -0.0128 38 C26 4.0466 0.5366 1.6495 C.3 1 UNK 0.0042 39 C27 -2.8713 -9.6958 0.1172 C.ar 1 UNK -0.0077 40 C28 4.0423 -6.3754 0.6527 C.3 1 UNK 0.0416 41 C29 2.7908 -7.0297 -1.3944 C.3 1 UNK 0.0018 42 C30 4.1099 2.0704 1.7804 C.3 1 UNK 0.0998 43 C31 -5.0814 -2.3283 -1.5167 C.2 1 UNK 0.2130 44 O2 3.4113 -3.0252 -0.3963 O.2 1 UNK -0.2734 45 O3 0.6621 -1.3047 -1.4896 O.2 1 UNK -0.2734 46 O4 -4.6401 -12.1076 -1.3339 O.2 1 UNK -0.3360 47 O5 -6.7151 -11.6912 -0.2909 O.2 1 UNK -0.3360 48 C32 14.9569 1.3661 -1.5284 C.ar 1 UNK 0.0202 49 C33 8.3231 0.2380 2.3004 C.ar 1 UNK 0.0367 50 O6 1.1290 0.4453 1.2751 O.2 1 UNK -0.2736 51 C34 10.4096 0.7057 0.4743 C.ar 1 UNK 0.0037 52 C35 -2.3459 -11.4060 1.7412 C.ar 1 UNK 0.1613 53 O7 -2.4494 -4.2229 0.1774 O.2 1 UNK -0.2737 54 O8 0.9165 -4.8528 0.3880 O.2 1 UNK -0.2738 55 O9 5.9475 -1.6062 -0.0528 O.2 1 UNK -0.2738 56 O10 7.5906 -0.1200 4.4959 O.2 1 UNK -0.2702 57 C36 6.2912 -4.2758 1.0249 C.3 1 UNK 0.0792 58 C37 3.5010 -7.5814 -0.1389 C.3 1 UNK 0.0731 59 C38 -0.5884 -9.9953 0.8553 C.ar 1 UNK -0.0524 60 O11 -5.4288 -9.8621 -1.0938 O.3 1 UNK -0.2589 61 O12 -6.1062 -1.9302 -2.0458 O.2 1 UNK -0.2759 62 C39 -0.9998 -11.0350 1.6932 C.ar 1 UNK -0.0161 63 C40 8.0496 0.4412 0.9447 C.ar 1 UNK -0.0490 64 C41 9.6533 0.2731 2.7312 C.ar 1 UNK -0.0490 65 C42 10.6923 0.5008 1.8272 C.ar 1 UNK -0.0517 66 C43 9.0837 0.6770 0.0345 C.ar 1 UNK -0.0517 67 C44 15.4999 1.6717 -2.7790 C.ar 1 UNK -0.0475 68 C45 15.8047 1.1772 -0.4336 C.ar 1 UNK -0.0475 69 O13 -1.0598 -6.6346 1.0299 O.3 1 UNK -0.3865 70 N8 -4.8485 -3.6285 -1.2656 N.am 1 UNK -0.3292 71 O14 -0.8178 2.8834 -2.2028 O.3 1 UNK -0.3891 72 O15 2.7405 4.0202 2.2492 O.3 1 UNK -0.3718 73 O16 -1.6022 -8.3955 -2.1546 O.3 1 UNK -0.3845 74 O17 -2.4827 -0.4952 -2.8103 O.3 1 UNK -0.3890 75 C46 17.7359 1.5805 -1.8444 C.ar 1 UNK 0.1205 76 O18 4.8753 2.4265 2.9371 O.3 1 UNK -0.3875 77 C47 16.8845 1.7792 -2.9347 C.ar 1 UNK -0.0193 78 C48 17.1888 1.2848 -0.5909 C.ar 1 UNK -0.0193 79 O19 -2.7512 -12.4378 2.5795 O.3 1 UNK -0.5032 80 O20 4.5908 -8.4153 -0.5395 O.3 1 UNK -0.3902 81 O21 6.5460 -5.4709 1.7665 O.3 1 UNK -0.3897 82 C49 -1.6055 2.6198 1.4137 C.3 1 UNK -0.0586 83 O22 19.1172 1.6799 -2.0237 O.3 1 UNK -0.4920 84 C50 6.5610 -4.5059 -0.4761 C.3 1 UNK -0.0367 85 C51 19.9067 1.4108 -0.8584 C.3 1 UNK 0.0896 86 C52 21.4008 1.5390 -1.2056 C.3 1 UNK -0.0186 87 C53 23.7340 1.3173 -0.3070 C.3 1 UNK -0.0558 88 C54 22.2389 1.1922 0.0381 C.3 1 UNK -0.0502 89 C55 24.5814 0.8307 0.8831 C.3 1 UNK -0.0653 90 H 1.0784 1.1941 -1.5871 H 1 UNK 0.0623 91 H1 -1.7564 -5.8311 -2.1166 H 1 UNK 0.0622 92 H2 -1.8910 -1.8797 0.0016 H 1 UNK 0.0621 93 H3 4.4955 -4.3874 2.1007 H 1 UNK 0.0621 94 H4 -0.4081 -3.3893 -2.0529 H 1 UNK 0.1496 95 H5 0.4660 -6.0519 -2.4758 H 1 UNK 0.1496 96 H6 4.4595 -2.1682 2.6537 H 1 UNK 0.1496 97 H7 1.9589 3.1880 -0.0002 H 1 UNK 0.1513 98 H8 2.7184 -4.8894 -2.0191 H 1 UNK 0.0597 99 H9 -2.6679 -6.8659 -0.2184 H 1 UNK 0.0646 100 H10 13.3014 0.8085 0.7693 H 1 UNK 0.0678 101 H11 -2.1890 0.2887 0.7309 H 1 UNK 0.0468 102 H12 -2.7788 0.4549 -0.8477 H 1 UNK 0.0468 103 H13 0.0099 3.4554 -0.4163 H 1 UNK 0.0620 104 H14 6.1193 0.5748 1.0641 H 1 UNK 0.0595 105 H15 2.1880 2.0768 2.6925 H 1 UNK 0.0832 106 H16 -2.6290 2.8060 -0.4571 H 1 UNK 0.0339 107 H17 5.2783 -0.2736 3.7351 H 1 UNK 0.1498 108 H18 -2.8929 -2.4557 -2.5753 H 1 UNK 0.0621 109 H19 -4.3623 -0.3542 -1.2864 H 1 UNK 0.0384 110 H20 -3.7920 -1.4774 -0.0747 H 1 UNK 0.0384 111 H21 -0.0159 -8.1473 -0.8817 H 1 UNK 0.0670 112 H22 3.5010 0.1323 2.4764 H 1 UNK 0.0314 113 H23 3.5568 0.2814 0.7331 H 1 UNK 0.0314 114 H24 -3.5634 -9.1971 -0.4637 H 1 UNK 0.0660 115 H25 3.6852 -6.3808 1.6613 H 1 UNK 0.0490 116 H26 5.1088 -6.3597 0.7379 H 1 UNK 0.0490 117 H27 3.4018 -7.1850 -2.2590 H 1 UNK 0.0313 118 H28 1.8585 -7.5301 -1.5536 H 1 UNK 0.0313 119 H29 4.5749 2.4818 0.9090 H 1 UNK 0.0637 120 H30 6.9637 -3.5064 1.3420 H 1 UNK 0.0614 121 H31 2.8257 -8.1563 0.4596 H 1 UNK 0.0610 122 H32 0.4070 -9.7256 0.8169 H 1 UNK 0.0622 123 H33 -0.3080 -11.5298 2.2777 H 1 UNK 0.0655 124 H34 7.0730 0.4168 0.6121 H 1 UNK 0.0625 125 H35 9.8694 0.1288 3.7300 H 1 UNK 0.0625 126 H36 11.6696 0.5178 2.1583 H 1 UNK 0.0624 127 H37 8.8678 0.8300 -0.9630 H 1 UNK 0.0624 128 H38 14.8775 1.8183 -3.5890 H 1 UNK 0.0626 129 H39 15.4075 0.9577 0.4933 H 1 UNK 0.0626 130 H40 -0.0914 -6.6092 0.9796 H 1 UNK 0.2100 131 H41 -4.0063 -3.9038 -0.8364 H 1 UNK 0.1449 132 H42 -5.5201 -4.3052 -1.5109 H 1 UNK 0.1449 133 H43 -1.2709 2.1166 -2.5871 H 1 UNK 0.2099 134 H44 3.1892 4.5019 1.5368 H 1 UNK 0.2119 135 H45 -2.5711 -8.4256 -2.1199 H 1 UNK 0.2103 136 H46 -2.3412 0.3036 -2.2786 H 1 UNK 0.2099 137 H47 4.4562 2.0550 3.7291 H 1 UNK 0.2100 138 H48 17.2806 2.0066 -3.8601 H 1 UNK 0.0654 139 H49 17.8104 1.1456 0.2210 H 1 UNK 0.0654 140 H50 -3.6537 -12.6875 2.6125 H 1 UNK 0.2923 141 H51 5.2084 -7.9014 -1.0830 H 1 UNK 0.2098 142 H52 5.9354 -6.1671 1.4776 H 1 UNK 0.2099 143 H53 -0.7656 2.0859 1.8067 H 1 UNK 0.0234 144 H54 -2.4870 2.3467 1.9553 H 1 UNK 0.0234 145 H55 -1.4375 3.6719 1.5130 H 1 UNK 0.0234 146 H56 5.9091 -5.2712 -0.8424 H 1 UNK 0.0255 147 H57 7.5782 -4.8080 -0.6134 H 1 UNK 0.0255 148 H58 6.3828 -3.5981 -1.0138 H 1 UNK 0.0255 149 H59 19.7053 0.4182 -0.5133 H 1 UNK 0.0696 150 H60 19.6587 2.1142 -0.0912 H 1 UNK 0.0696 151 H61 21.6126 2.5421 -1.5120 H 1 UNK 0.0298 152 H62 21.6443 0.8681 -2.0027 H 1 UNK 0.0298 153 H63 23.9670 2.3407 -0.5152 H 1 UNK 0.0263 154 H64 23.9516 0.7184 -1.1665 H 1 UNK 0.0263 155 H65 21.9973 1.8676 0.8320 H 1 UNK 0.0266 156 H66 22.0244 0.1908 0.3479 H 1 UNK 0.0266 157 H67 24.3648 1.4289 1.7434 H 1 UNK 0.0230 158 H68 25.6199 0.9176 0.6406 H 1 UNK 0.0230 159 H69 24.3483 -0.1925 1.0922 H 1 UNK 0.0230 @BOND 1 3 1 1 2 8 3 1 3 1 4 am 4 5 2 am 5 6 13 1 6 4 7 1 7 9 5 1 8 12 9 1 9 7 10 1 10 11 6 1 11 18 12 am 12 10 13 am 13 14 8 am 14 34 15 1 15 16 11 am 16 2 17 1 17 17 16 1 18 27 18 1 19 19 24 ar 20 6 20 1 21 20 69 1 22 21 24 ar 23 1 22 1 24 23 21 ar 25 23 25 ar 26 24 51 1 27 25 19 ar 28 3 26 1 29 26 31 1 30 26 71 1 31 32 27 1 32 27 38 1 33 39 28 ar 34 28 52 ar 35 29 32 am 36 30 14 1 37 30 72 1 38 31 22 1 39 31 82 1 40 7 33 1 41 33 35 1 42 33 74 1 43 28 34 1 44 20 36 1 45 36 37 1 46 36 73 1 47 38 42 1 48 37 39 ar 49 2 40 1 50 17 41 1 51 42 30 1 52 42 76 1 53 35 43 1 54 5 44 2 55 4 45 2 56 15 46 2 57 15 47 2 58 48 23 1 59 49 29 1 60 8 50 2 61 51 65 ar 62 62 52 ar 63 13 53 2 64 16 54 2 65 18 55 2 66 29 56 2 67 9 57 1 68 57 81 1 69 40 58 1 70 58 41 1 71 58 80 1 72 37 59 ar 73 15 60 1 74 43 61 2 75 59 62 ar 76 63 49 ar 77 64 49 ar 78 65 64 ar 79 51 66 ar 80 66 63 ar 81 67 48 ar 82 68 48 ar 83 43 70 am 84 75 78 ar 85 77 67 ar 86 75 77 ar 87 78 68 ar 88 52 79 1 89 83 75 1 90 57 84 1 91 85 83 1 92 86 85 1 93 88 87 1 94 88 86 1 95 87 89 1 96 3 90 1 97 6 91 1 98 7 92 1 99 9 93 1 100 10 94 1 101 11 95 1 102 12 96 1 103 14 97 1 104 17 98 1 105 20 99 1 106 21 100 1 107 22 101 1 108 22 102 1 109 26 103 1 110 27 104 1 111 30 105 1 112 31 106 1 113 32 107 1 114 33 108 1 115 35 109 1 116 35 110 1 117 36 111 1 118 38 112 1 119 38 113 1 120 39 114 1 121 40 115 1 122 40 116 1 123 41 117 1 124 41 118 1 125 42 119 1 126 57 120 1 127 58 121 1 128 59 122 1 129 62 123 1 130 63 124 1 131 64 125 1 132 65 126 1 133 66 127 1 134 67 128 1 135 68 129 1 136 69 130 1 137 70 131 1 138 70 132 1 139 71 133 1 140 72 134 1 141 73 135 1 142 74 136 1 143 76 137 1 144 77 138 1 145 78 139 1 146 79 140 1 147 80 141 1 148 81 142 1 149 82 143 1 150 82 144 1 151 82 145 1 152 84 146 1 153 84 147 1 154 84 148 1 155 85 149 1 156 85 150 1 157 86 151 1 158 86 152 1 159 87 153 1 160 87 154 1 161 88 155 1 162 88 156 1 163 89 157 1 164 89 158 1 165 89 159 1 @MOLECULE FDBD00990 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6616 -0.8316 1.2019 O.3 1 UNK -0.4867 2 N 4.4813 1.0908 0.5258 N.4 1 UNK 0.2311 3 C -0.2852 0.3647 -0.3319 C.2 1 UNK -0.0106 4 C1 -0.0253 -1.0929 -0.3637 C.ar 1 UNK -0.0111 5 C2 -1.6513 0.9537 -0.2188 C.ar 1 UNK 0.0241 6 C3 -0.5727 -1.8957 0.6501 C.ar 1 UNK -0.0027 7 C4 2.2041 0.6600 -0.2722 C.3 1 UNK 0.0065 8 C5 0.7974 1.1663 -0.2886 C.2 1 UNK -0.0706 9 C6 3.1178 1.6089 0.5023 C.3 1 UNK -0.0289 10 C7 -1.4059 -1.2564 1.7252 C.3 1 UNK 0.1152 11 C8 -2.7055 0.3428 0.4919 C.ar 1 UNK 0.1287 12 C9 0.7324 -1.6867 -1.3840 C.ar 1 UNK -0.0537 13 C10 -0.3519 -3.2788 0.6349 C.ar 1 UNK -0.0548 14 C11 -1.9402 2.1402 -0.9277 C.ar 1 UNK -0.0505 15 C12 -3.9877 0.9190 0.4826 C.ar 1 UNK -0.0193 16 C13 0.9492 -3.0648 -1.3880 C.ar 1 UNK -0.0612 17 C14 0.4087 -3.8593 -0.3796 C.ar 1 UNK -0.0614 18 C15 -3.2143 2.7119 -0.9150 C.ar 1 UNK -0.0610 19 C16 -4.2394 2.1007 -0.2082 C.ar 1 UNK -0.0583 20 C17 5.3549 1.9754 1.2985 C.3 1 UNK -0.0433 21 C18 4.9953 0.9317 -0.8355 C.3 1 UNK -0.0433 22 H 4.4670 0.1755 0.9757 H 1 UNK 0.2028 23 H1 2.5580 0.5769 -1.2786 H 1 UNK 0.0359 24 H2 2.2173 -0.2954 0.2095 H 1 UNK 0.0359 25 H3 0.6469 2.1870 -0.2655 H 1 UNK 0.0580 26 H4 3.1128 2.5686 0.0291 H 1 UNK 0.0817 27 H5 2.7601 1.6942 1.5071 H 1 UNK 0.0817 28 H6 -1.5734 -1.9658 2.5085 H 1 UNK 0.0748 29 H7 -0.8838 -0.4026 2.1038 H 1 UNK 0.0748 30 H8 1.1311 -1.1016 -2.1348 H 1 UNK 0.0624 31 H9 -0.7541 -3.8712 1.3781 H 1 UNK 0.0622 32 H10 -1.1900 2.5970 -1.4695 H 1 UNK 0.0625 33 H11 -4.7549 0.4582 0.9964 H 1 UNK 0.0654 34 H12 1.5106 -3.4961 -2.1389 H 1 UNK 0.0618 35 H13 0.5713 -4.8784 -0.3833 H 1 UNK 0.0618 36 H14 -3.3929 3.5878 -1.4307 H 1 UNK 0.0618 37 H15 -5.1825 2.5194 -0.1947 H 1 UNK 0.0619 38 H16 5.3809 2.9413 0.8390 H 1 UNK 0.0777 39 H17 6.3433 1.5664 1.3250 H 1 UNK 0.0777 40 H18 4.9791 2.0651 2.2963 H 1 UNK 0.0777 41 H19 5.0168 1.8843 -1.3222 H 1 UNK 0.0777 42 H20 4.3594 0.2665 -1.3814 H 1 UNK 0.0777 43 H21 5.9855 0.5280 -0.7980 H 1 UNK 0.0777 @BOND 1 1 10 1 2 1 11 1 3 2 9 1 4 2 20 1 5 2 21 1 6 3 4 1 7 3 5 1 8 3 8 2 9 4 6 ar 10 4 12 ar 11 5 11 ar 12 5 14 ar 13 6 10 1 14 6 13 ar 15 7 8 1 16 7 9 1 17 11 15 ar 18 12 16 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 17 ar 23 18 19 ar 24 2 22 1 25 7 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @MOLECULE FDBD00991 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3080 -1.0837 0.0327 S.3 1 UNK -0.1378 2 P 3.9946 0.1564 0.0648 P.3 1 UNK -0.0917 3 O 4.0658 1.0009 -1.3187 O.3 1 UNK -0.5899 4 O1 5.3230 -0.7679 -0.0522 O.3 1 UNK -0.5899 5 O2 4.0058 1.0370 1.2848 O.2 1 UNK -0.6500 6 N -1.5448 0.1874 -0.0105 N.4 1 UNK 0.2277 7 N1 -6.4543 0.6198 -0.0223 N.4 1 UNK 0.2187 8 C -2.8085 -0.5394 0.0030 C.3 1 UNK -0.0287 9 C1 -4.0125 0.4049 -0.0172 C.3 1 UNK 0.0275 10 C2 -0.4160 -0.7325 -0.0016 C.3 1 UNK -0.0242 11 C3 0.8902 0.0516 0.0219 C.3 1 UNK 0.0372 12 C4 -5.3514 -0.3343 0.0154 C.3 1 UNK -0.0305 13 H -1.4947 0.7854 0.8143 H 1 UNK 0.2014 14 H1 -1.5009 0.7488 -0.8610 H 1 UNK 0.2014 15 H2 -7.3408 0.1158 -0.0001 H 1 UNK 0.1994 16 H3 -6.3979 1.1710 -0.8787 H 1 UNK 0.1994 17 H4 -6.3953 1.2397 0.7855 H 1 UNK 0.1994 18 H5 -2.8535 -1.1378 0.8889 H 1 UNK 0.0816 19 H6 -2.8500 -1.1471 -0.8767 H 1 UNK 0.0816 20 H7 -3.9694 0.9935 -0.9097 H 1 UNK 0.0369 21 H8 -3.9594 1.0107 0.8632 H 1 UNK 0.0369 22 H9 -0.4482 -1.3424 -0.8802 H 1 UNK 0.0822 23 H10 -0.4719 -1.3511 0.8697 H 1 UNK 0.0822 24 H11 0.9435 0.6744 -0.8465 H 1 UNK 0.0432 25 H12 0.9192 0.6525 0.9068 H 1 UNK 0.0432 26 H13 -5.4171 -0.9842 -0.8321 H 1 UNK 0.0815 27 H14 -5.4136 -0.9046 0.9186 H 1 UNK 0.0815 @BOND 1 1 2 1 2 1 11 1 3 2 3 1 4 2 4 1 5 2 5 2 6 6 8 1 7 6 10 1 8 7 12 1 9 8 9 1 10 9 12 1 11 10 11 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 12 26 1 26 12 27 1 @MOLECULE FDBD00992 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7868 -1.8478 -0.0005 Cl 1 UNK -0.0800 2 Cl1 0.1858 -3.7158 -0.0511 Cl 1 UNK -0.0819 3 S 2.4008 1.3229 0.1003 S.O2 1 UNK 0.0574 4 S1 -2.9653 0.6503 0.1005 S.O2 1 UNK 0.0561 5 O 1.9639 2.5689 0.7089 O.2 1 UNK -0.1532 6 O1 3.5476 0.6106 0.6399 O.2 1 UNK -0.1532 7 O2 -3.8878 -0.3385 0.6407 O.2 1 UNK -0.1533 8 O3 -2.8829 1.9708 0.7089 O.2 1 UNK -0.1533 9 N 2.6424 1.5749 -1.5708 N.3 1 UNK -0.2035 10 N1 -3.2712 0.8345 -1.5704 N.3 1 UNK -0.2035 11 C 1.0357 0.2227 0.0706 C.ar 1 UNK 0.1265 12 C1 -1.3651 -0.0475 0.0708 C.ar 1 UNK 0.1083 13 C2 -0.2427 0.7803 0.0927 C.ar 1 UNK -0.0075 14 C3 1.1917 -1.1627 0.0270 C.ar 1 UNK 0.0856 15 C4 -1.2091 -1.4330 0.0272 C.ar 1 UNK -0.0155 16 C5 0.0693 -1.9905 0.0053 C.ar 1 UNK 0.0630 17 H 3.4267 2.2123 -1.7086 H 1 UNK 0.1442 18 H1 1.7997 1.9795 -1.9790 H 1 UNK 0.1442 19 H2 -4.1965 1.2425 -1.7037 H 1 UNK 0.1442 20 H3 -3.2330 -0.0775 -2.0256 H 1 UNK 0.1442 21 H4 -0.3581 1.8053 0.1253 H 1 UNK 0.0657 22 H5 -2.0395 -2.0455 0.0111 H 1 UNK 0.0652 @BOND 1 1 14 1 2 2 16 1 3 3 5 2 4 3 6 2 5 3 9 1 6 3 11 1 7 4 7 2 8 4 8 2 9 4 10 1 10 4 12 1 11 11 13 ar 12 11 14 ar 13 12 13 ar 14 12 15 ar 15 14 16 ar 16 15 16 ar 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 13 21 1 22 15 22 1 @MOLECULE FDBD00993 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0013 2.7464 0.0009 S.O2 1 UNK 0.0251 2 S1 6.8653 -2.2470 -0.1119 S.3 1 UNK -0.2149 3 S2 -6.8721 -2.2413 0.1114 S.3 1 UNK -0.2149 4 O -0.1727 3.4778 -1.2465 O.2 1 UNK -0.1643 5 O1 0.2114 3.4762 1.2442 O.2 1 UNK -0.1643 6 O2 7.2877 -2.7718 1.3489 O.3 1 UNK -0.4156 7 O3 -7.2950 -2.7650 -1.3497 O.3 1 UNK -0.4156 8 O4 6.2143 -3.3910 -0.8315 O.2 1 UNK -0.4879 9 O5 -6.2221 -3.3862 0.8303 O.2 1 UNK -0.4879 10 N 4.7871 -0.7313 -0.5794 N.pl3 1 UNK -0.3282 11 N1 -4.7927 -0.7276 0.5796 N.pl3 1 UNK -0.3282 12 C 1.4264 1.7100 -0.1719 C.ar 1 UNK 0.0937 13 C1 -1.4084 1.7268 0.1707 C.ar 1 UNK 0.0937 14 C2 2.1116 1.3175 0.9619 C.ar 1 UNK -0.0347 15 C3 -2.1154 1.3198 -0.9607 C.ar 1 UNK -0.0347 16 C4 1.8216 1.3184 -1.4366 C.ar 1 UNK -0.0347 17 C5 -1.8255 1.3193 1.4379 C.ar 1 UNK -0.0347 18 C6 3.6517 0.0940 -0.4415 C.ar 1 UNK 0.0283 19 C7 -3.6566 0.0968 0.4421 C.ar 1 UNK 0.0283 20 C8 3.2350 0.5016 0.8259 C.ar 1 UNK -0.0390 21 C9 -3.2395 0.5048 -0.8250 C.ar 1 UNK -0.0390 22 C10 2.9450 0.5029 -1.5727 C.ar 1 UNK -0.0390 23 C11 -2.9496 0.5045 1.5735 C.ar 1 UNK -0.0390 24 C12 5.5491 -1.1802 0.5480 C.3 1 UNK 0.0879 25 C13 -5.5551 -1.1753 -0.5480 C.3 1 UNK 0.0879 26 H 5.0659 -1.0087 -1.4819 H 1 UNK 0.1475 27 H1 -5.0717 -1.0052 1.4820 H 1 UNK 0.1475 28 H2 1.7969 1.6235 1.8959 H 1 UNK 0.0637 29 H3 -1.8069 1.6216 -1.8982 H 1 UNK 0.0637 30 H4 1.2933 1.6248 -2.2685 H 1 UNK 0.0637 31 H5 -1.3025 1.6206 2.2750 H 1 UNK 0.0637 32 H6 3.7578 0.1996 1.6629 H 1 UNK 0.0637 33 H7 -3.7626 0.2037 -1.6621 H 1 UNK 0.0637 34 H8 3.2535 0.2019 -2.5104 H 1 UNK 0.0637 35 H9 -3.2583 0.2032 2.5110 H 1 UNK 0.0637 36 H10 5.9741 -0.3445 1.0636 H 1 UNK 0.0669 37 H11 4.9341 -1.7100 1.2451 H 1 UNK 0.0669 38 H12 -5.9794 -0.3389 -1.0631 H 1 UNK 0.0669 39 H13 -4.9405 -1.7053 -1.2454 H 1 UNK 0.0669 @BOND 1 1 4 2 2 1 5 2 3 1 12 1 4 1 13 1 5 2 6 1 6 2 8 2 7 2 24 1 8 3 7 1 9 3 9 2 10 3 25 1 11 10 18 1 12 10 24 1 13 11 19 1 14 11 25 1 15 12 14 ar 16 12 16 ar 17 13 15 ar 18 13 17 ar 19 14 20 ar 20 15 21 ar 21 16 22 ar 22 17 23 ar 23 18 20 ar 24 18 22 ar 25 19 21 ar 26 19 23 ar 27 10 26 1 28 11 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 20 32 1 34 21 33 1 35 22 34 1 36 23 35 1 37 24 36 1 38 24 37 1 39 25 38 1 40 25 39 1 @MOLECULE FDBD00994 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4779 0.3990 -0.6465 O.3 1 UNK -0.3637 2 N 4.6010 0.7263 -0.0041 N.4 1 UNK 0.2332 3 C 1.7502 0.0901 -0.0920 C.3 1 UNK 0.0695 4 C1 2.2874 1.3194 0.6340 C.3 1 UNK 0.0140 5 C2 2.7129 -0.3328 -1.1979 C.3 1 UNK 0.0140 6 C3 3.7217 1.0996 1.1133 C.3 1 UNK -0.0298 7 C4 4.1341 -0.5023 -0.6623 C.3 1 UNK -0.0298 8 C5 -0.5713 0.1259 0.2721 C.3 1 UNK 0.1090 9 C6 5.9787 0.5660 0.4605 C.3 1 UNK -0.0431 10 C7 -1.6945 1.1260 0.0918 C.ar 1 UNK -0.0145 11 C8 -1.0413 -1.3128 0.1776 C.ar 1 UNK -0.0145 12 C9 -2.4730 1.4693 1.1827 C.ar 1 UNK -0.0558 13 C10 -1.5458 -1.9309 1.3068 C.ar 1 UNK -0.0558 14 C11 -1.9158 1.6733 -1.1593 C.ar 1 UNK -0.0558 15 C12 -0.9544 -1.9706 -1.0354 C.ar 1 UNK -0.0558 16 C13 -3.5072 2.3904 1.0169 C.ar 1 UNK -0.0614 17 C14 -1.9784 -3.2541 1.2200 C.ar 1 UNK -0.0614 18 C15 -2.9500 2.5946 -1.3250 C.ar 1 UNK -0.0614 19 C16 -1.3871 -3.2938 -1.1221 C.ar 1 UNK -0.0614 20 C17 -3.7458 2.9531 -0.2368 C.ar 1 UNK -0.0617 21 C18 -1.8992 -3.9355 0.0057 C.ar 1 UNK -0.0617 22 H 4.5726 1.4800 -0.6908 H 1 UNK 0.2030 23 H1 1.6545 -0.7194 0.6011 H 1 UNK 0.0600 24 H2 1.6649 1.5242 1.4799 H 1 UNK 0.0342 25 H3 2.2823 2.1434 -0.0486 H 1 UNK 0.0342 26 H4 2.7156 0.4156 -1.9626 H 1 UNK 0.0342 27 H5 2.3852 -1.2731 -1.5895 H 1 UNK 0.0342 28 H6 4.0845 2.0033 1.5568 H 1 UNK 0.0815 29 H7 3.7232 0.3033 1.8281 H 1 UNK 0.0815 30 H8 4.1476 -1.3048 0.0454 H 1 UNK 0.0815 31 H9 4.7843 -0.7156 -1.4848 H 1 UNK 0.0815 32 H10 -0.1950 0.2416 1.2670 H 1 UNK 0.0697 33 H11 6.0222 -0.2227 1.1822 H 1 UNK 0.0777 34 H12 6.3124 1.4785 0.9088 H 1 UNK 0.0777 35 H13 6.6093 0.3250 -0.3697 H 1 UNK 0.0777 36 H14 -2.2908 1.0491 2.1075 H 1 UNK 0.0621 37 H15 -1.6015 -1.4201 2.2018 H 1 UNK 0.0621 38 H16 -1.3232 1.4034 -1.9599 H 1 UNK 0.0621 39 H17 -0.5745 -1.4891 -1.8654 H 1 UNK 0.0621 40 H18 -4.0959 2.6556 1.8220 H 1 UNK 0.0618 41 H19 -2.3571 -3.7289 2.0544 H 1 UNK 0.0618 42 H20 -3.1264 3.0110 -2.2526 H 1 UNK 0.0618 43 H21 -1.3284 -3.7981 -2.0206 H 1 UNK 0.0618 44 H22 -4.5110 3.6346 -0.3594 H 1 UNK 0.0618 45 H23 -2.2194 -4.9145 -0.0585 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 8 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 4 1 7 3 5 1 8 4 6 1 9 5 7 1 10 8 10 1 11 8 11 1 12 10 12 ar 13 10 14 ar 14 11 13 ar 15 11 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 20 ar 23 19 21 ar 24 2 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 9 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 21 45 1 @MOLECULE FDBD00995 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4820 -1.6358 2.4795 Cl 1 UNK -0.0829 2 S -1.2813 1.0013 -1.5678 S.3 1 UNK -0.1275 3 O -1.6354 0.0439 2.7183 O.2 1 UNK -0.2734 4 O1 -5.3256 -0.9998 -0.1037 O.co2 1 UNK -0.5478 5 O2 -5.0798 0.8265 1.2380 O.co2 1 UNK -0.5478 6 O3 1.5874 2.8423 -0.3839 O.2 1 UNK -0.2700 7 O4 5.0382 0.4232 -0.5387 O.2 1 UNK -0.3586 8 N -2.4799 0.9999 0.7325 N.am 1 UNK -0.2761 9 N1 0.6972 1.0620 0.7791 N.am 1 UNK -0.2976 10 N2 4.3554 -0.7869 -0.5155 N.ar 1 UNK -0.0772 11 C -1.5978 1.9060 -0.0088 C.3 1 UNK 0.1003 12 C1 -2.9663 0.2107 -1.4961 C.3 1 UNK 0.0366 13 C2 -3.1886 -0.0378 0.0113 C.3 1 UNK 0.0807 14 C3 -0.5710 1.7234 1.1171 C.3 1 UNK 0.1279 15 C4 -1.6120 0.7885 1.7646 C.2 1 UNK 0.2401 16 C5 -3.9699 1.1793 -2.1367 C.3 1 UNK -0.0486 17 C6 -2.9330 -1.1030 -2.2791 C.3 1 UNK -0.0486 18 C7 -4.6135 0.0047 0.4631 C.2 1 UNK 0.0635 19 C8 1.7032 1.6910 0.0352 C.2 1 UNK 0.2502 20 C9 2.9261 0.9104 -0.1954 C.ar 1 UNK 0.1060 21 C10 3.0774 -0.4588 -0.3056 C.ar 1 UNK 0.1271 22 C11 4.1580 1.4381 -0.3435 C.ar 1 UNK 0.1469 23 C12 2.0690 -1.4828 -0.2228 C.ar 1 UNK 0.0227 24 C13 4.7215 2.7951 -0.3398 C.3 1 UNK -0.0029 25 C14 1.7242 -2.0809 0.9894 C.ar 1 UNK 0.0503 26 C15 1.4292 -1.8727 -1.3994 C.ar 1 UNK -0.0510 27 C16 0.7401 -3.0688 1.0248 C.ar 1 UNK -0.0427 28 C17 0.4449 -2.8604 -1.3641 C.ar 1 UNK -0.0610 29 C18 0.1004 -3.4584 -0.1519 C.ar 1 UNK -0.0603 30 H 0.8455 0.1391 1.0883 H 1 UNK 0.1499 31 H1 -1.7935 2.9094 -0.3245 H 1 UNK 0.0640 32 H2 -2.8383 -1.0301 0.2047 H 1 UNK 0.0576 33 H3 -0.1366 2.5693 1.6077 H 1 UNK 0.0622 34 H4 -3.9860 2.0944 -1.5824 H 1 UNK 0.0244 35 H5 -4.9454 0.7397 -2.1277 H 1 UNK 0.0244 36 H6 -3.6780 1.3791 -3.1465 H 1 UNK 0.0244 37 H7 -2.2311 -1.7710 -1.8252 H 1 UNK 0.0244 38 H8 -2.6386 -0.9087 -3.2893 H 1 UNK 0.0244 39 H9 -3.9060 -1.5481 -2.2705 H 1 UNK 0.0244 40 H10 5.7783 2.7429 -0.4992 H 1 UNK 0.0309 41 H11 4.5256 3.2601 0.6038 H 1 UNK 0.0309 42 H12 4.2709 3.3705 -1.1213 H 1 UNK 0.0309 43 H13 1.6842 -1.4303 -2.2962 H 1 UNK 0.0625 44 H14 0.4853 -3.5114 1.9216 H 1 UNK 0.0632 45 H15 -0.0284 -3.1487 -2.2347 H 1 UNK 0.0618 46 H16 -0.6278 -4.1892 -0.1257 H 1 UNK 0.0618 @BOND 1 1 25 1 2 2 11 1 3 2 12 1 4 3 15 2 5 4 18 ar 6 5 18 ar 7 6 19 2 8 7 10 ar 9 7 22 ar 10 8 11 1 11 8 13 1 12 8 15 am 13 9 14 1 14 9 19 am 15 10 21 ar 16 11 14 1 17 12 13 1 18 12 16 1 19 12 17 1 20 13 18 1 21 14 15 1 22 19 20 1 23 20 21 ar 24 20 22 ar 25 21 23 1 26 22 24 1 27 23 25 ar 28 23 26 ar 29 25 27 ar 30 26 28 ar 31 27 29 ar 32 28 29 ar 33 9 30 1 34 11 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 17 39 1 43 24 40 1 44 24 41 1 45 24 42 1 46 26 43 1 47 27 44 1 48 28 45 1 49 29 46 1 @MOLECULE FDBD00996 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0443 -1.1347 0.2415 O.3 1 UNK -0.4556 2 O1 1.8380 -0.0459 0.1650 O.2 1 UNK -0.2028 3 O2 -0.5818 0.3452 1.2265 O.2 1 UNK -0.2446 4 O3 4.7345 -2.7857 -0.6555 O.3 1 UNK -0.8281 5 N -5.5493 0.0328 0.1589 N.4 1 UNK 0.2376 6 C -5.3618 1.3067 -0.5496 C.3 1 UNK -0.0318 7 C1 -6.7985 -0.6241 -0.2507 C.3 1 UNK -0.0318 8 C2 -6.5249 2.2631 -0.2819 C.3 1 UNK -0.0123 9 C3 -8.0086 0.2693 0.0270 C.3 1 UNK -0.0123 10 C4 -7.8612 1.6278 -0.6486 C.3 1 UNK -0.0434 11 C5 -4.4072 -0.8522 -0.0692 C.3 1 UNK 0.0032 12 C6 -3.1294 -0.2294 0.4703 C.3 1 UNK 0.1323 13 C7 0.2072 -1.7379 0.3762 C.ar 1 UNK 0.1630 14 C8 -0.8082 -0.7340 0.6668 C.2 1 UNK 0.3485 15 C9 1.5323 -1.3796 0.1261 C.ar 1 UNK 0.3765 16 C10 2.4797 -2.3603 -0.1492 C.ar 1 UNK 0.0674 17 C11 4.1657 -0.4939 -0.3552 C.ar 1 UNK 0.0420 18 C12 3.1434 0.3417 -0.0826 C.ar 1 UNK 0.3654 19 C13 3.8696 -1.9547 -0.4079 C.ar 1 UNK -0.1125 20 C14 -0.1654 -3.0818 0.3498 C.ar 1 UNK -0.0386 21 C15 2.1104 -3.7080 -0.1772 C.ar 1 UNK -0.0465 22 C16 3.3077 1.7999 -0.0102 C.ar 1 UNK 0.0791 23 C17 0.7849 -4.0652 0.0736 C.ar 1 UNK -0.0599 24 C18 5.5955 -0.1096 -0.6053 C.3 1 UNK -0.0318 25 C19 3.1415 2.5789 -1.1557 C.ar 1 UNK -0.0456 26 C20 3.6294 2.4070 1.2041 C.ar 1 UNK -0.0456 27 C21 3.2971 3.9635 -1.0871 C.ar 1 UNK -0.0609 28 C22 3.7849 3.7915 1.2729 C.ar 1 UNK -0.0609 29 C23 3.6187 4.5697 0.1272 C.ar 1 UNK -0.0617 30 H -5.6128 0.2344 1.1568 H 1 UNK 0.2034 31 H1 -5.3011 1.1161 -1.6007 H 1 UNK 0.0814 32 H2 -4.4600 1.7618 -0.1968 H 1 UNK 0.0814 33 H3 -6.9071 -1.5386 0.2942 H 1 UNK 0.0814 34 H4 -6.7522 -0.8155 -1.3024 H 1 UNK 0.0814 35 H5 -6.3886 3.1494 -0.8657 H 1 UNK 0.0317 36 H6 -6.5371 2.4954 0.7625 H 1 UNK 0.0317 37 H7 -8.1002 0.4135 1.0833 H 1 UNK 0.0317 38 H8 -8.8801 -0.2107 -0.3667 H 1 UNK 0.0317 39 H9 -7.9115 1.5008 -1.7098 H 1 UNK 0.0269 40 H10 -8.6518 2.2676 -0.3163 H 1 UNK 0.0269 41 H11 -4.2988 -1.0222 -1.1200 H 1 UNK 0.0848 42 H12 -4.5811 -1.7770 0.4401 H 1 UNK 0.0848 43 H13 -2.9391 0.6951 -0.0336 H 1 UNK 0.0752 44 H14 -3.2309 -0.0401 1.5185 H 1 UNK 0.0752 45 H15 -1.1449 -3.3489 0.5347 H 1 UNK 0.0629 46 H16 2.8139 -4.4347 -0.3822 H 1 UNK 0.0626 47 H17 0.5070 -5.0589 0.0547 H 1 UNK 0.0618 48 H18 5.6949 0.9540 -0.5442 H 1 UNK 0.0280 49 H19 5.8883 -0.4398 -1.5801 H 1 UNK 0.0280 50 H20 6.2222 -0.5692 0.1302 H 1 UNK 0.0280 51 H21 2.9033 2.1306 -2.0542 H 1 UNK 0.0626 52 H22 3.7524 1.8315 2.0518 H 1 UNK 0.0626 53 H23 3.1743 4.5392 -1.9347 H 1 UNK 0.0618 54 H24 4.0229 4.2400 2.1713 H 1 UNK 0.0618 55 H25 3.7337 5.5940 0.1781 H 1 UNK 0.0618 @BOND 1 1 12 1 2 1 14 1 3 2 15 ar 4 2 18 ar 5 3 14 2 6 4 19 0 7 5 6 1 8 5 7 1 9 5 11 1 10 6 8 1 11 7 9 1 12 8 10 1 13 9 10 1 14 11 12 1 15 13 14 1 16 13 15 ar 17 13 20 ar 18 15 16 ar 19 16 19 ar 20 16 21 ar 21 17 18 ar 22 17 19 ar 23 17 24 1 24 18 22 1 25 20 23 ar 26 21 23 ar 27 22 25 ar 28 22 26 ar 29 25 27 ar 30 26 28 ar 31 27 29 ar 32 28 29 ar 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 20 45 1 49 21 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 29 55 1 @MOLECULE FDBD00997 66 69 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.4204 2.9267 -0.6182 Cl 1 UNK -0.0835 2 O 4.0806 -0.4335 2.1910 O.2 1 UNK -0.1729 3 O1 3.2695 2.2603 0.8260 O.3 1 UNK -0.4882 4 N -0.9159 -2.4254 0.3892 N.4 1 UNK 0.2376 5 N1 -3.4651 -1.2188 -0.0629 N.pl3 1 UNK -0.3197 6 N2 3.4254 -1.9780 0.5405 N.ar 1 UNK 0.1124 7 N3 4.4747 -0.1445 -0.0998 N.ar 1 UNK -0.0864 8 N4 3.5353 -2.0383 -0.8237 N.ar 1 UNK 0.2222 9 C -1.6962 -2.7630 -0.8075 C.3 1 UNK -0.0158 10 C1 -1.1497 -1.0239 0.7589 C.3 1 UNK -0.0158 11 C2 -3.1945 -2.5714 -0.5595 C.3 1 UNK 0.0525 12 C3 -2.6295 -0.7752 1.0600 C.3 1 UNK 0.0525 13 C4 0.5083 -2.6637 0.1571 C.3 1 UNK -0.0258 14 C5 1.2889 -2.7879 1.4688 C.3 1 UNK 0.0507 15 C6 2.7875 -3.0245 1.2913 C.3 1 UNK 0.2027 16 C7 -4.7526 -0.6825 -0.1764 C.ar 1 UNK 0.0314 17 C8 4.0074 -0.7967 1.0257 C.ar 1 UNK 0.6225 18 C9 4.1544 -0.9394 -1.1425 C.ar 1 UNK 0.3730 19 C10 -4.9243 0.6941 -0.3215 C.ar 1 UNK -0.0223 20 C11 -5.8640 -1.5248 -0.1484 C.ar 1 UNK -0.0406 21 C12 5.1640 1.1319 -0.1205 C.3 1 UNK 0.1287 22 C13 4.5036 -0.5660 -2.5437 C.3 1 UNK 0.0554 23 C14 -6.2075 1.2284 -0.4386 C.ar 1 UNK 0.0427 24 C15 -7.1472 -0.9907 -0.2654 C.ar 1 UNK -0.0586 25 C16 4.1911 2.2889 -0.2562 C.3 1 UNK 0.1260 26 C17 -7.3189 0.3860 -0.4106 C.ar 1 UNK -0.0433 27 C18 5.8747 -1.0965 -2.9092 C.3 1 UNK -0.0541 28 C19 2.0143 2.7532 0.5815 C.ar 1 UNK 0.1207 29 C20 1.8342 3.7673 -0.3590 C.ar 1 UNK -0.0199 30 C21 0.9170 2.2407 1.2733 C.ar 1 UNK -0.0199 31 C22 0.5566 4.2689 -0.6078 C.ar 1 UNK -0.0583 32 C23 -0.3606 2.7422 1.0244 C.ar 1 UNK -0.0583 33 C24 -0.5409 3.7563 0.0839 C.ar 1 UNK -0.0615 34 H -1.2173 -3.0237 1.1584 H 1 UNK 0.2034 35 H1 -1.5127 -3.7845 -1.0678 H 1 UNK 0.0830 36 H2 -1.3972 -2.1131 -1.6032 H 1 UNK 0.0830 37 H3 -0.8466 -0.3933 -0.0507 H 1 UNK 0.0830 38 H4 -0.5814 -0.8042 1.6385 H 1 UNK 0.0830 39 H5 -3.7251 -2.7224 -1.4763 H 1 UNK 0.0516 40 H6 -3.5166 -3.2799 0.1747 H 1 UNK 0.0516 41 H7 -2.9056 -1.3176 1.9400 H 1 UNK 0.0516 42 H8 -2.7803 0.2734 1.2101 H 1 UNK 0.0516 43 H9 0.9080 -1.8471 -0.4071 H 1 UNK 0.0816 44 H10 0.6071 -3.5864 -0.3757 H 1 UNK 0.0816 45 H11 0.8838 -3.6088 2.0229 H 1 UNK 0.0380 46 H12 1.1856 -1.8512 1.9755 H 1 UNK 0.0380 47 H13 3.2429 -3.0797 2.2580 H 1 UNK 0.1071 48 H14 2.9100 -3.9368 0.7457 H 1 UNK 0.1071 49 H15 -4.1020 1.3173 -0.3422 H 1 UNK 0.0651 50 H16 -5.7369 -2.5433 -0.0411 H 1 UNK 0.0636 51 H17 5.8407 1.1479 -0.9492 H 1 UNK 0.0767 52 H18 5.6905 1.2435 0.8043 H 1 UNK 0.0767 53 H19 4.5031 0.5002 -2.6343 H 1 UNK 0.0386 54 H20 3.7798 -0.9933 -3.2059 H 1 UNK 0.0386 55 H21 -7.9695 -1.6140 -0.2445 H 1 UNK 0.0619 56 H22 4.7307 3.2127 -0.2412 H 1 UNK 0.0735 57 H23 3.6595 2.2023 -1.1808 H 1 UNK 0.0735 58 H24 -8.2683 0.7813 -0.4973 H 1 UNK 0.0632 59 H25 6.6069 -0.6751 -2.2525 H 1 UNK 0.0235 60 H26 6.1039 -0.8268 -3.9190 H 1 UNK 0.0235 61 H27 5.8817 -2.1623 -2.8143 H 1 UNK 0.0235 62 H28 2.6461 4.1465 -0.8708 H 1 UNK 0.0654 63 H29 1.0503 1.4905 1.9693 H 1 UNK 0.0654 64 H30 0.4234 5.0193 -1.3036 H 1 UNK 0.0619 65 H31 -1.1725 2.3629 1.5362 H 1 UNK 0.0619 66 H32 -1.4861 4.1273 -0.1002 H 1 UNK 0.0618 @BOND 1 1 23 1 2 2 17 2 3 3 25 1 4 3 28 1 5 4 9 1 6 4 10 1 7 4 13 1 8 5 11 1 9 5 12 1 10 5 16 1 11 6 8 ar 12 6 15 1 13 6 17 ar 14 7 17 ar 15 7 18 ar 16 7 21 1 17 8 18 ar 18 9 11 1 19 10 12 1 20 13 14 1 21 14 15 1 22 16 19 ar 23 16 20 ar 24 18 22 1 25 19 23 ar 26 20 24 ar 27 21 25 1 28 22 27 1 29 23 26 ar 30 24 26 ar 31 28 29 ar 32 28 30 ar 33 29 31 ar 34 30 32 ar 35 31 33 ar 36 32 33 ar 37 4 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 19 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 27 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 32 65 1 69 33 66 1 @MOLECULE FDBD00998 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2748 -0.5351 1.3316 S.3 1 UNK -0.1308 2 O 1.2727 3.1313 -1.3485 O.2 1 UNK -0.2731 3 O1 -2.7102 2.4797 1.7543 O.2 1 UNK -0.2692 4 O2 4.6854 1.7388 -0.6515 O.co2 1 UNK -0.5433 5 O3 3.5606 0.7842 -2.3991 O.co2 1 UNK -0.5433 6 O4 -3.0406 -4.2183 -0.8655 O.3 1 UNK -0.5068 7 N 1.7147 1.3333 0.1135 N.am 1 UNK -0.2531 8 N1 -1.3252 1.7444 0.0463 N.am 1 UNK -0.2968 9 N2 -4.9623 1.6561 0.5760 N.4 1 UNK 0.2307 10 C 0.8712 1.1694 1.2839 C.3 1 UNK 0.1041 11 C1 -0.0690 2.2072 0.6337 C.3 1 UNK 0.1285 12 C2 1.0697 2.4000 -0.4077 C.2 1 UNK 0.2438 13 C3 2.7826 0.5399 -0.1663 C.2 1 UNK 0.0638 14 C4 1.9577 -1.2344 1.4574 C.3 1 UNK 0.0224 15 C5 2.9599 -0.6457 0.4660 C.2 1 UNK -0.0146 16 C6 -2.5630 1.9230 0.6675 C.2 1 UNK 0.2665 17 C7 3.6980 1.0181 -1.2167 C.2 1 UNK 0.0862 18 C8 -3.7201 1.3344 -0.1323 C.3 1 UNK 0.0789 19 C9 4.1042 -1.5169 0.2728 C.2 1 UNK -0.0602 20 C10 -3.5375 -0.1563 -0.3291 C.ar 1 UNK 0.0093 21 C11 4.2462 -2.6762 0.9113 C.2 1 UNK -0.0868 22 C12 -3.4642 -0.6624 -1.6141 C.ar 1 UNK -0.0493 23 C13 -3.4484 -0.9767 0.7813 C.ar 1 UNK -0.0493 24 C14 5.4237 -3.5743 0.7185 C.3 1 UNK -0.0465 25 C15 -3.2963 -2.0352 -1.7953 C.ar 1 UNK -0.0197 26 C16 -3.2804 -2.3495 0.6002 C.ar 1 UNK -0.0197 27 C17 -3.2042 -2.8788 -0.6882 C.ar 1 UNK 0.1169 28 H -2.9895 -4.5735 -1.7310 H 1 UNK 0.2921 29 H1 -1.2973 1.2870 -0.8250 H 1 UNK 0.1497 30 H2 -5.0400 2.6674 0.6840 H 1 UNK 0.2005 31 H3 -4.9530 1.2157 1.4960 H 1 UNK 0.2005 32 H4 -5.7584 1.3091 0.0410 H 1 UNK 0.2005 33 H5 1.1746 1.3037 2.3012 H 1 UNK 0.0644 34 H6 -0.5043 2.9884 1.2212 H 1 UNK 0.0622 35 H7 1.8960 -2.2886 1.2852 H 1 UNK 0.0426 36 H8 2.3171 -0.9927 2.4358 H 1 UNK 0.0426 37 H9 -3.7558 1.7580 -1.1142 H 1 UNK 0.1002 38 H10 4.8404 -1.2248 -0.3888 H 1 UNK 0.0618 39 H11 3.5079 -2.9681 1.5706 H 1 UNK 0.0569 40 H12 -3.5329 -0.0324 -2.4286 H 1 UNK 0.0623 41 H13 -3.5055 -0.5781 1.7315 H 1 UNK 0.0623 42 H14 6.0948 -3.1354 0.0100 H 1 UNK 0.0272 43 H15 5.0919 -4.5242 0.3545 H 1 UNK 0.0272 44 H16 5.9280 -3.7067 1.6528 H 1 UNK 0.0272 45 H17 -3.2402 -2.4268 -2.7485 H 1 UNK 0.0654 46 H18 -3.2125 -2.9736 1.4193 H 1 UNK 0.0654 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 16 2 5 4 17 ar 6 5 17 ar 7 6 27 1 8 7 10 1 9 7 12 am 10 7 13 1 11 8 11 1 12 8 16 am 13 9 18 1 14 10 11 1 15 11 12 1 16 13 15 2 17 13 17 1 18 14 15 1 19 15 19 1 20 16 18 1 21 18 20 1 22 19 21 2 23 20 22 ar 24 20 23 ar 25 21 24 1 26 22 25 ar 27 23 26 ar 28 25 27 ar 29 26 27 ar 30 6 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 14 35 1 38 14 36 1 39 18 37 1 40 19 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 26 46 1 @MOLECULE FDBD00999 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0744 -0.0868 -0.3163 N.pl3 1 UNK -0.2994 2 N1 4.3434 -0.7767 0.3916 N.4 1 UNK 0.2248 3 C -1.5283 1.2641 1.6994 C.3 1 UNK -0.0219 4 C1 -2.6511 0.4527 1.0741 C.3 1 UNK -0.0219 5 C2 -0.0267 1.3285 -0.3241 C.ar 1 UNK 0.0372 6 C3 -0.9775 -1.0424 -0.2599 C.ar 1 UNK 0.0372 7 C4 1.4389 -0.5867 -0.5487 C.3 1 UNK 0.0221 8 C5 -0.7895 2.0190 0.6324 C.ar 1 UNK -0.0257 9 C6 -2.2390 -0.8048 0.3383 C.ar 1 UNK -0.0257 10 C7 1.9492 -1.3524 0.6716 C.3 1 UNK 0.0035 11 C8 0.6525 2.0933 -1.2975 C.ar 1 UNK -0.0401 12 C9 -0.7993 -2.3103 -0.8764 C.ar 1 UNK -0.0401 13 C10 -0.8596 3.4234 0.6061 C.ar 1 UNK -0.0568 14 C11 -3.2473 -1.7986 0.2688 C.ar 1 UNK -0.0568 15 C12 3.3870 -1.8660 0.5465 C.3 1 UNK -0.0325 16 C13 0.5767 3.4871 -1.3189 C.ar 1 UNK -0.0600 17 C14 -1.7997 -3.2847 -0.9157 C.ar 1 UNK -0.0600 18 C15 -0.1798 4.1532 -0.3647 C.ar 1 UNK -0.0614 19 C16 -3.0310 -3.0261 -0.3453 C.ar 1 UNK -0.0614 20 C17 5.7066 -1.2859 0.3386 C.3 1 UNK -0.0449 21 H 4.2553 -0.1398 1.1834 H 1 UNK 0.2011 22 H1 4.1434 -0.2891 -0.4817 H 1 UNK 0.2011 23 H2 -0.8512 0.6051 2.2015 H 1 UNK 0.0317 24 H3 -1.9428 1.9585 2.4001 H 1 UNK 0.0317 25 H4 -3.1623 1.0850 0.3785 H 1 UNK 0.0317 26 H5 -3.2538 0.1201 1.8932 H 1 UNK 0.0317 27 H6 2.0885 0.2417 -0.7404 H 1 UNK 0.0470 28 H7 1.4240 -1.2492 -1.3888 H 1 UNK 0.0470 29 H8 1.3070 -2.1934 0.8305 H 1 UNK 0.0332 30 H9 1.9442 -0.6605 1.4878 H 1 UNK 0.0332 31 H10 1.2194 1.6096 -2.0114 H 1 UNK 0.0636 32 H11 0.1107 -2.5209 -1.3152 H 1 UNK 0.0636 33 H12 -1.4221 3.9189 1.3154 H 1 UNK 0.0621 34 H13 -4.1705 -1.6045 0.6872 H 1 UNK 0.0621 35 H14 3.6340 -2.4201 1.4279 H 1 UNK 0.0814 36 H15 3.4434 -2.4826 -0.3262 H 1 UNK 0.0814 37 H16 1.0822 4.0212 -2.0429 H 1 UNK 0.0618 38 H17 -1.6195 -4.1941 -1.3691 H 1 UNK 0.0618 39 H18 -0.2379 5.1835 -0.3750 H 1 UNK 0.0618 40 H19 -3.7802 -3.7352 -0.3749 H 1 UNK 0.0618 41 H20 5.9307 -1.8006 1.2495 H 1 UNK 0.0777 42 H21 6.3875 -0.4701 0.2131 H 1 UNK 0.0777 43 H22 5.8033 -1.9612 -0.4857 H 1 UNK 0.0777 @BOND 1 1 5 1 2 1 6 1 3 1 7 1 4 2 15 1 5 2 20 1 6 3 4 1 7 3 8 1 8 4 9 1 9 5 8 ar 10 5 11 ar 11 6 9 ar 12 6 12 ar 13 7 10 1 14 8 13 ar 15 9 14 ar 16 10 15 1 17 11 16 ar 18 12 17 ar 19 13 18 ar 20 14 19 ar 21 16 18 ar 22 17 19 ar 23 2 21 1 24 2 22 1 25 3 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 7 27 1 30 7 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 20 43 1 @MOLECULE FDBD01000 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.9484 1.3690 -2.5739 Cl 1 UNK -0.0831 2 Cl1 6.4792 -1.0440 0.2440 Cl 1 UNK -0.0824 3 Cl2 -1.9851 5.6894 0.4883 Cl 1 UNK -0.0835 4 S 3.6810 -2.0745 -1.3310 S.2 1 UNK -0.0948 5 O -0.6043 -0.7213 -0.0960 O.3 1 UNK -0.3610 6 N -2.8115 -2.4448 0.7545 N.4 1 UNK -0.1848 7 N1 -3.5105 -4.4289 0.0892 N.4 1 UNK -0.3096 8 C -1.9519 -0.2796 -0.1676 C.3 1 UNK 0.1444 9 C1 -2.7681 -0.9967 0.9173 C.3 1 UNK 0.1820 10 C2 -1.9721 1.2263 -0.0332 C.3 1 UNK 0.0056 11 C3 0.1853 -0.1528 -1.1366 C.3 1 UNK 0.0748 12 C4 1.5833 -0.6395 -1.0253 C.ar 1 UNK -0.0071 13 C5 2.6040 0.0177 -0.2593 C.ar 1 UNK -0.0041 14 C6 -2.4074 2.0310 -1.0744 C.3 1 UNK 0.0482 15 C7 -1.5408 1.7726 1.1662 C.3 1 UNK -0.0531 16 C8 3.8188 -0.6701 -0.3400 C.ar 1 UNK 0.0379 17 C9 2.0333 -1.7777 -1.6511 C.ar 1 UNK -0.0178 18 C10 -1.9289 -3.3296 1.2840 C.3 1 UNK 0.1887 19 C11 -3.7426 -3.1358 0.0474 C.3 1 UNK 0.2454 20 C12 2.5535 1.1977 0.5216 C.ar 1 UNK -0.0531 21 C13 -2.4115 3.4166 -0.9129 C.3 1 UNK -0.0247 22 C14 -1.5449 3.1580 1.3275 C.3 1 UNK -0.0430 23 C15 4.9699 -0.2133 0.3315 C.ar 1 UNK 0.0552 24 C16 -1.9803 3.9800 0.2880 C.3 1 UNK 0.0424 25 C17 -2.3814 -4.5566 0.8590 C.3 1 UNK 0.0703 26 C18 3.6933 1.6532 1.1892 C.ar 1 UNK -0.0597 27 C19 4.8880 0.9538 1.0935 C.ar 1 UNK -0.0423 28 H -4.0315 -5.1471 -0.3374 H 1 UNK 0.1705 29 H1 -2.4012 -0.5218 -1.1080 H 1 UNK 0.0711 30 H2 -2.3323 -0.7764 1.8694 H 1 UNK 0.1061 31 H3 -3.7745 -0.6421 0.8381 H 1 UNK 0.1061 32 H4 0.1719 0.9137 -1.0513 H 1 UNK 0.0610 33 H5 -0.2166 -0.4419 -2.0852 H 1 UNK 0.0610 34 H6 -1.2199 1.1599 1.9321 H 1 UNK 0.0622 35 H7 1.4431 -2.3813 -2.2447 H 1 UNK 0.0697 36 H8 -1.1053 -3.1274 1.8720 H 1 UNK 0.1392 37 H9 -4.5308 -2.7016 -0.4577 H 1 UNK 0.1598 38 H10 1.6694 1.7246 0.5982 H 1 UNK 0.0624 39 H11 -2.7336 4.0248 -1.6819 H 1 UNK 0.0647 40 H12 -1.2258 3.5750 2.2159 H 1 UNK 0.0632 41 H13 -1.9308 -5.4561 1.0889 H 1 UNK 0.0869 42 H14 3.6464 2.5141 1.7563 H 1 UNK 0.0618 43 H15 5.7239 1.2996 1.5903 H 1 UNK 0.0632 @BOND 1 1 14 1 2 2 23 1 3 3 24 1 4 4 16 ar 5 4 17 ar 6 5 8 1 7 5 11 1 8 6 9 1 9 6 18 1 10 6 19 1 11 7 19 1 12 7 25 1 13 8 9 1 14 8 10 1 15 10 14 1 16 10 15 1 17 11 12 1 18 12 13 ar 19 12 17 ar 20 13 16 ar 21 13 20 ar 22 14 21 1 23 15 22 1 24 16 23 ar 25 18 25 1 26 20 26 ar 27 21 24 1 28 22 24 1 29 23 27 ar 30 26 27 ar 31 7 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 11 32 1 36 11 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 25 41 1 45 26 42 1 46 27 43 1 @MOLECULE FDBD01001 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.7612 3.3131 0.1542 S.2 1 UNK -0.0181 2 O 1.5497 -1.2159 1.7470 O.2 1 UNK -0.2743 3 O1 -0.2868 0.2903 -2.3132 O.2 1 UNK -0.2743 4 N 1.9641 0.9068 0.9822 N.am 1 UNK -0.2667 5 N1 1.0467 1.6591 -1.0441 N.am 1 UNK -0.2667 6 C 0.1120 -0.3618 -0.0107 C.3 1 UNK 0.1291 7 C1 -1.1358 0.1378 0.7393 C.3 1 UNK -0.0212 8 C2 -2.3991 0.1217 -0.1412 C.3 1 UNK -0.0493 9 C3 -0.1084 -1.8163 -0.4508 C.3 1 UNK -0.0123 10 C4 -1.3661 -0.7193 1.9866 C.3 1 UNK -0.0610 11 C5 1.2782 -0.2983 0.9730 C.2 1 UNK 0.2341 12 C6 0.2753 0.5242 -1.2436 C.2 1 UNK 0.2341 13 C7 -3.6400 0.6760 0.5626 C.3 1 UNK -0.0556 14 C8 1.1357 -2.3823 -1.0503 C.2 1 UNK -0.0897 15 C9 1.8711 1.9031 0.0337 C.2 1 UNK 0.1429 16 C10 -4.8407 0.7043 -0.3714 C.3 1 UNK -0.0653 17 C11 1.7829 -3.4423 -0.5534 C.2 1 UNK -0.1026 18 H 2.5753 1.0660 1.7374 H 1 UNK 0.1565 19 H1 1.0014 2.3565 -1.7376 H 1 UNK 0.1565 20 H2 -0.9538 1.1550 1.0169 H 1 UNK 0.0313 21 H3 -2.5972 -0.8891 -0.4311 H 1 UNK 0.0268 22 H4 -2.2050 0.7541 -0.9822 H 1 UNK 0.0268 23 H5 -0.8937 -1.8481 -1.1769 H 1 UNK 0.0322 24 H6 -0.3714 -2.3985 0.4075 H 1 UNK 0.0322 25 H7 -1.5466 -1.7327 1.6946 H 1 UNK 0.0233 26 H8 -2.2130 -0.3467 2.5240 H 1 UNK 0.0233 27 H9 -0.4996 -0.6775 2.6130 H 1 UNK 0.0233 28 H10 -3.4352 1.6716 0.8969 H 1 UNK 0.0263 29 H11 -3.8714 0.0382 1.3900 H 1 UNK 0.0263 30 H12 1.5181 -1.9305 -1.8957 H 1 UNK 0.0567 31 H13 -4.6280 1.3383 -1.2067 H 1 UNK 0.0230 32 H14 -5.6929 1.0812 0.1545 H 1 UNK 0.0230 33 H15 -5.0457 -0.2867 -0.7189 H 1 UNK 0.0230 34 H16 1.4255 -3.9159 0.2910 H 1 UNK 0.0532 35 H17 2.6397 -3.7865 -1.0144 H 1 UNK 0.0532 @BOND 1 1 15 2 2 2 11 2 3 3 12 2 4 4 11 am 5 4 15 1 6 5 12 am 7 5 15 1 8 6 7 1 9 6 9 1 10 6 11 1 11 6 12 1 12 7 8 1 13 7 10 1 14 8 13 1 15 9 14 1 16 13 16 1 17 14 17 2 18 4 18 1 19 5 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 16 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 @MOLECULE FDBD01002 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3953 -2.6702 -0.1828 F 1 UNK -0.2019 2 O -3.6642 -2.6129 -0.3086 O.2 1 UNK -0.2861 3 O1 5.5044 -2.0454 -0.1122 O.2 1 UNK -0.3971 4 O2 -6.0418 -1.7891 0.4583 O.co2 1 UNK -0.5443 5 O3 -6.5511 0.2668 -0.4043 O.co2 1 UNK -0.5443 6 N -2.4988 1.2423 0.2437 N.4 1 UNK -0.1788 7 N1 2.0901 -0.0623 0.1886 N.3 1 UNK -0.3078 8 N2 -0.1700 0.5841 0.2186 N.4 1 UNK -0.2873 9 N3 5.5850 -0.6610 0.0883 N.2 1 UNK -0.0922 10 N4 4.5628 3.5699 -0.1206 N.4 1 UNK 0.2190 11 C -2.1258 2.6509 0.4807 C.3 1 UNK 0.1629 12 C1 -2.6062 3.7351 -0.4280 C.3 1 UNK 0.0159 13 C2 -1.1560 3.3499 -0.4157 C.3 1 UNK 0.0159 14 C3 -1.4838 0.2461 0.1385 C.3 1 UNK 0.2957 15 C4 4.0825 1.2523 0.4535 C.3 1 UNK 0.0577 16 C5 2.5756 1.3181 0.1692 C.3 1 UNK 0.0269 17 C6 3.1580 -1.0447 0.0823 C.3 1 UNK 0.0555 18 C7 -3.8305 0.8879 0.1968 C.3 1 UNK 0.1859 19 C8 4.3864 -0.1926 0.1814 C.2 1 UNK 0.0843 20 C9 0.7512 -0.4004 0.1085 C.3 1 UNK 0.1399 21 C10 -1.8718 -1.0904 -0.0507 C.3 1 UNK 0.1154 22 C11 4.8876 2.2048 -0.4115 C.3 1 UNK -0.0257 23 C12 -4.2966 -0.3549 0.0217 C.3 1 UNK 0.1081 24 C13 -3.3094 -1.4546 -0.1294 C.2 1 UNK 0.2085 25 C14 0.4432 -1.7343 -0.0806 C.3 1 UNK 0.1623 26 C15 -0.8968 -2.0834 -0.1611 C.3 1 UNK -0.0043 27 C16 -5.7454 -0.5584 -0.0109 C.2 1 UNK 0.0811 28 C17 6.8261 -2.5538 -0.2137 C.3 1 UNK 0.1072 29 H 0.1040 1.5201 0.3531 H 1 UNK 0.1728 30 H1 5.1176 4.1855 -0.7153 H 1 UNK 0.1994 31 H2 4.7686 3.7671 0.8588 H 1 UNK 0.1994 32 H3 3.5710 3.7287 -0.2982 H 1 UNK 0.1994 33 H4 -2.1833 2.4668 1.5332 H 1 UNK 0.1068 34 H5 -2.9136 4.6764 -0.0226 H 1 UNK 0.0332 35 H6 -3.3629 3.8127 -1.1806 H 1 UNK 0.0332 36 H7 -0.7320 2.8340 -1.2517 H 1 UNK 0.0332 37 H8 -0.2342 3.8740 -0.2724 H 1 UNK 0.0332 38 H9 4.3457 1.5610 1.4436 H 1 UNK 0.0430 39 H10 2.0817 1.8946 0.9233 H 1 UNK 0.0472 40 H11 2.3790 1.7849 -0.7733 H 1 UNK 0.0472 41 H12 3.1185 -1.5602 -0.8545 H 1 UNK 0.0527 42 H13 3.1086 -1.8134 0.8250 H 1 UNK 0.0527 43 H14 -4.5254 1.6431 0.3057 H 1 UNK 0.1385 44 H15 5.9298 2.0472 -0.2273 H 1 UNK 0.0820 45 H16 4.6522 2.0119 -1.4373 H 1 UNK 0.0820 46 H17 -1.1706 -3.0685 -0.3014 H 1 UNK 0.0657 47 H18 6.7903 -3.6121 -0.3675 H 1 UNK 0.0687 48 H19 7.3599 -2.3425 0.6893 H 1 UNK 0.0687 49 H20 7.3242 -2.0900 -1.0393 H 1 UNK 0.0687 @BOND 1 1 25 1 2 2 24 2 3 3 9 1 4 3 28 1 5 4 27 ar 6 5 27 ar 7 6 11 1 8 6 14 1 9 6 18 1 10 7 16 1 11 7 17 1 12 7 20 1 13 8 14 1 14 8 20 1 15 9 19 2 16 10 22 1 17 11 12 1 18 11 13 1 19 12 13 1 20 14 21 1 21 15 16 1 22 15 19 1 23 15 22 1 24 17 19 1 25 18 23 1 26 20 25 1 27 21 24 1 28 21 26 1 29 23 24 1 30 23 27 1 31 25 26 1 32 8 29 1 33 10 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 22 44 1 48 22 45 1 49 26 46 1 50 28 47 1 51 28 48 1 52 28 49 1 @MOLECULE FDBD01003 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.0766 2.9472 -0.1114 Cl 1 UNK -0.0835 2 O 0.1193 -2.2961 0.7907 O.2 1 UNK -0.2860 3 N 2.0392 -0.0989 0.6779 N.4 1 UNK 0.2383 4 C 3.1953 0.6385 0.1576 C.3 1 UNK -0.0197 5 C1 1.1375 -0.4630 -0.4018 C.3 1 UNK 0.0390 6 C2 3.6897 1.6008 1.2429 C.3 1 UNK -0.0193 7 C3 4.2967 -0.3668 -0.1952 C.3 1 UNK -0.0193 8 C4 2.7780 1.4230 -1.0918 C.3 1 UNK -0.0193 9 C5 1.8685 -1.3505 -1.4006 C.3 1 UNK -0.0142 10 C6 -0.0339 -1.2181 0.2169 C.2 1 UNK 0.2100 11 C7 -1.4113 -0.6518 0.1141 C.ar 1 UNK 0.0245 12 C8 -1.5603 0.7148 0.0585 C.ar 1 UNK -0.0327 13 C9 -2.4784 -1.5198 0.0780 C.ar 1 UNK -0.0510 14 C10 -2.8476 1.2430 -0.0388 C.ar 1 UNK 0.0416 15 C11 -3.7657 -0.9919 -0.0192 C.ar 1 UNK -0.0597 16 C12 -3.9503 0.3896 -0.0777 C.ar 1 UNK -0.0433 17 H 1.5410 0.4876 1.3474 H 1 UNK 0.2026 18 H1 2.3693 -0.9504 1.1323 H 1 UNK 0.2026 19 H2 0.7885 0.4059 -0.9196 H 1 UNK 0.0933 20 H3 3.9781 1.0433 2.1095 H 1 UNK 0.0287 21 H4 2.9049 2.2808 1.5011 H 1 UNK 0.0287 22 H5 4.5313 2.1503 0.8759 H 1 UNK 0.0287 23 H6 4.5801 -0.9082 0.6831 H 1 UNK 0.0287 24 H7 5.1465 0.1562 -0.5815 H 1 UNK 0.0287 25 H8 3.9326 -1.0503 -0.9336 H 1 UNK 0.0287 26 H9 2.0093 2.1213 -0.8342 H 1 UNK 0.0287 27 H10 2.4098 0.7444 -1.8326 H 1 UNK 0.0287 28 H11 3.6237 1.9508 -1.4805 H 1 UNK 0.0287 29 H12 2.2268 -2.2274 -0.9030 H 1 UNK 0.0289 30 H13 2.6952 -0.8135 -1.8166 H 1 UNK 0.0289 31 H14 1.1970 -1.6341 -2.1839 H 1 UNK 0.0289 32 H15 -0.7368 1.3361 0.0882 H 1 UNK 0.0639 33 H16 -2.3293 -2.5400 0.1219 H 1 UNK 0.0625 34 H17 -4.5816 -1.6232 -0.0478 H 1 UNK 0.0618 35 H18 -4.9028 0.7803 -0.1498 H 1 UNK 0.0632 @BOND 1 1 14 1 2 2 10 2 3 3 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 10 11 1 11 11 12 ar 12 11 13 ar 13 12 14 ar 14 13 15 ar 15 14 16 ar 16 15 16 ar 17 3 17 1 18 3 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 12 32 1 33 13 33 1 34 15 34 1 35 16 35 1 @MOLECULE FDBD01004 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.7662 2.2728 0.0221 O.3 1 UNK -0.4913 2 O1 4.8486 -2.5156 -0.0344 O.3 1 UNK -0.4913 3 O2 6.1896 -0.0995 0.1562 O.3 1 UNK -0.4885 4 N 0.6645 -0.1869 -0.4924 N.pl3 1 UNK -0.3395 5 N1 -5.6194 -0.3330 -1.1825 N.ar 1 UNK -0.2146 6 N2 -5.9352 -0.3432 1.2064 N.ar 1 UNK -0.1995 7 N3 -4.1905 0.1178 2.6691 N.pl3 1 UNK -0.3425 8 N4 -7.7149 -0.8130 -0.2429 N.pl3 1 UNK -0.3274 9 C -1.5980 0.6512 -0.6961 C.ar 1 UNK -0.0267 10 C1 -2.4105 0.4858 0.4210 C.ar 1 UNK -0.0333 11 C2 -0.1516 1.0040 -0.5715 C.3 1 UNK 0.0346 12 C3 -3.7670 0.1539 0.2607 C.ar 1 UNK 0.0432 13 C4 -4.3233 -0.0157 -1.0177 C.ar 1 UNK 0.0781 14 C5 -2.1372 0.4858 -1.9671 C.ar 1 UNK -0.0548 15 C6 -3.4872 0.1558 -2.1183 C.ar 1 UNK -0.0352 16 C7 -1.7523 0.6815 1.7540 C.3 1 UNK -0.0387 17 C8 2.0394 -0.1651 -0.3312 C.ar 1 UNK 0.0346 18 C9 -4.6333 -0.0255 1.3354 C.ar 1 UNK 0.1293 19 C10 2.7786 -1.3614 -0.2612 C.ar 1 UNK 0.0048 20 C11 2.7369 1.0540 -0.2325 C.ar 1 UNK 0.0048 21 C12 4.1220 1.0759 -0.0699 C.ar 1 UNK 0.1669 22 C13 4.1637 -1.3396 -0.0981 C.ar 1 UNK 0.1669 23 C14 4.8355 -0.1210 -0.0025 C.ar 1 UNK 0.2036 24 C15 -6.3549 -0.4796 -0.0618 C.ar 1 UNK 0.2148 25 C16 4.9245 2.8249 1.3275 C.3 1 UNK 0.0790 26 C17 5.0266 -3.0926 1.2577 C.3 1 UNK 0.0790 27 C18 6.9796 -0.0716 -1.0302 C.3 1 UNK 0.0791 28 H 0.2177 -1.0618 -0.5567 H 1 UNK 0.1464 29 H1 -4.8208 -0.0137 3.4139 H 1 UNK 0.1437 30 H2 -3.2516 0.3492 2.8539 H 1 UNK 0.1437 31 H3 -8.0774 -0.9256 -1.1513 H 1 UNK 0.1452 32 H4 -8.3007 -0.9328 0.5392 H 1 UNK 0.1452 33 H5 0.1445 1.5756 -1.4262 H 1 UNK 0.0511 34 H6 -0.0142 1.5730 0.3242 H 1 UNK 0.0511 35 H7 -1.5399 0.6068 -2.8000 H 1 UNK 0.0622 36 H8 -3.8734 0.0364 -3.0678 H 1 UNK 0.0639 37 H9 -0.7208 0.9265 1.6099 H 1 UNK 0.0278 38 H10 -1.8283 -0.2201 2.3251 H 1 UNK 0.0278 39 H11 -2.2382 1.4777 2.2782 H 1 UNK 0.0278 40 H12 2.2888 -2.2670 -0.3315 H 1 UNK 0.0674 41 H13 2.2161 1.9436 -0.2811 H 1 UNK 0.0674 42 H14 5.4425 3.7587 1.2594 H 1 UNK 0.0660 43 H15 5.4879 2.1480 1.9351 H 1 UNK 0.0660 44 H16 3.9619 2.9822 1.7674 H 1 UNK 0.0660 45 H17 5.5762 -4.0062 1.1677 H 1 UNK 0.0660 46 H18 4.0702 -3.2931 1.6936 H 1 UNK 0.0660 47 H19 5.5669 -2.4113 1.8812 H 1 UNK 0.0660 48 H20 8.0168 -0.0568 -0.7678 H 1 UNK 0.0660 49 H21 6.7424 0.8049 -1.5961 H 1 UNK 0.0660 50 H22 6.7726 -0.9420 -1.6171 H 1 UNK 0.0660 @BOND 1 1 21 1 2 1 25 1 3 2 22 1 4 2 26 1 5 3 23 1 6 3 27 1 7 4 11 1 8 4 17 1 9 5 13 ar 10 5 24 ar 11 6 18 ar 12 6 24 ar 13 7 18 1 14 8 24 1 15 9 10 ar 16 9 11 1 17 9 14 ar 18 10 12 ar 19 10 16 1 20 12 13 ar 21 12 18 ar 22 13 15 ar 23 14 15 ar 24 17 19 ar 25 17 20 ar 26 19 22 ar 27 20 21 ar 28 21 23 ar 29 22 23 ar 30 4 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 11 33 1 36 11 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 19 40 1 43 20 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 27 50 1 @MOLECULE FDBD01005 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 Br -0.3938 2.6054 0.6726 Br 1 UNK -0.0498 2 N 1.8077 -0.4194 0.2389 N.4 1 UNK 0.2421 3 C 0.6557 -0.3614 1.2316 C.3 1 UNK -0.0036 4 C1 1.8073 0.8414 -0.6134 C.3 1 UNK -0.0332 5 C2 1.6436 -1.6382 -0.6579 C.3 1 UNK -0.0412 6 C3 3.1246 -0.5198 0.9953 C.3 1 UNK -0.0412 7 C4 -0.6867 -0.2610 0.5691 C.ar 1 UNK 0.0111 8 C5 2.9545 0.7777 -1.5978 C.3 1 UNK -0.0244 9 C6 -1.2637 0.9694 0.2677 C.ar 1 UNK 0.0261 10 C7 -1.3505 -1.4451 0.2593 C.ar 1 UNK -0.0525 11 C8 -2.5143 1.0163 -0.3483 C.ar 1 UNK -0.0473 12 C9 -2.6012 -1.3980 -0.3566 C.ar 1 UNK -0.0613 13 C10 -3.1831 -0.1673 -0.6604 C.ar 1 UNK -0.0607 14 H 0.7903 0.4941 1.8600 H 1 UNK 0.0868 15 H1 0.6689 -1.2742 1.7898 H 1 UNK 0.0868 16 H2 1.9233 1.6988 0.0161 H 1 UNK 0.0812 17 H3 0.8816 0.9153 -1.1449 H 1 UNK 0.0812 18 H4 0.7178 -1.5677 -1.1897 H 1 UNK 0.0778 19 H5 1.6440 -2.5246 -0.0586 H 1 UNK 0.0778 20 H6 2.4536 -1.6791 -1.3558 H 1 UNK 0.0778 21 H7 3.2400 0.3370 1.6258 H 1 UNK 0.0778 22 H8 3.9346 -0.5607 0.2973 H 1 UNK 0.0778 23 H9 3.1250 -1.4062 1.5946 H 1 UNK 0.0778 24 H10 3.8789 0.7038 -1.0640 H 1 UNK 0.0281 25 H11 2.9591 1.6635 -2.1980 H 1 UNK 0.0281 26 H12 2.8369 -0.0793 -2.2276 H 1 UNK 0.0281 27 H13 -0.9185 -2.3548 0.4847 H 1 UNK 0.0622 28 H14 -2.9448 1.9269 -0.5732 H 1 UNK 0.0629 29 H15 -3.0960 -2.2737 -0.5875 H 1 UNK 0.0618 30 H16 -4.1084 -0.1324 -1.1161 H 1 UNK 0.0618 @BOND 1 1 9 1 2 2 3 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 7 9 ar 9 7 10 ar 10 9 11 ar 11 10 12 ar 12 11 13 ar 13 12 13 ar 14 3 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 6 23 1 24 8 24 1 25 8 25 1 26 8 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 13 30 1 @MOLECULE FDBD01006 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 Br 1.8251 -1.4119 -0.0431 Br 1 UNK -0.0614 2 Cl 1.4929 1.6011 -0.0491 Cl 1 UNK -0.1001 3 F -1.4418 0.9828 0.4379 F 1 UNK -0.1682 4 F1 -0.7146 -0.0521 -1.3396 F 1 UNK -0.1682 5 F2 -1.2388 -1.1818 0.4537 F 1 UNK -0.1682 6 C -0.6665 -0.0400 0.0097 C.3 1 UNK 0.4154 7 C1 0.7437 0.1019 0.5305 C.3 1 UNK 0.1831 8 H 0.6950 0.1308 1.5990 H 1 UNK 0.0676 @BOND 1 1 7 1 2 2 7 1 3 3 6 1 4 4 6 1 5 5 6 1 6 6 7 1 7 7 8 1 @MOLECULE FDBD01007 78 77 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.9784 -2.9533 0.3176 O.3 1 UNK -0.3914 2 O1 7.5946 -2.9087 -1.4895 O.3 1 UNK -0.3911 3 O2 6.2373 3.5417 0.6822 O.3 1 UNK -0.3878 4 O3 -2.8593 2.0818 -0.6093 O.co2 1 UNK -0.5498 5 O4 -3.4632 0.7860 1.0956 O.co2 1 UNK -0.5498 6 O5 3.2944 19.4273 -1.8930 O.3 1 UNK -0.3890 7 O6 5.1659 20.9007 -0.4426 O.3 1 UNK -0.3890 8 O7 5.5550 17.5091 1.9763 O.3 1 UNK -0.3890 9 N 5.5481 18.1298 -0.8000 N.4 1 UNK 0.2279 10 C 5.1487 -1.1522 -0.8152 C.3 1 UNK -0.0029 11 C1 6.6378 -0.7693 -0.8903 C.3 1 UNK 0.0087 12 C2 5.0304 -1.9967 0.4649 C.3 1 UNK 0.0613 13 C3 7.3589 -2.0325 -0.3847 C.3 1 UNK 0.0641 14 C4 6.3863 -2.7188 0.5985 C.3 1 UNK 0.0001 15 C5 4.2202 0.0774 -0.7708 C.3 1 UNK -0.0290 16 C6 6.9598 0.3667 0.0387 C.2 1 UNK -0.0796 17 C7 2.8021 -0.3528 -1.0063 C.2 1 UNK -0.0876 18 C8 7.0980 1.6094 -0.4276 C.2 1 UNK -0.0595 19 C9 7.4129 2.7482 0.4965 C.3 1 UNK 0.0734 20 C10 1.9442 -0.4712 0.0096 C.2 1 UNK -0.0879 21 C11 8.5294 3.6085 -0.1238 C.3 1 UNK -0.0232 22 C12 0.5267 -0.9009 -0.2280 C.3 1 UNK -0.0344 23 C13 8.9668 4.6943 0.8765 C.3 1 UNK -0.0504 24 C14 -0.4236 0.2478 0.1556 C.3 1 UNK -0.0445 25 C15 10.0226 5.6005 0.2172 C.3 1 UNK -0.0532 26 C16 10.4362 6.7082 1.2034 C.3 1 UNK -0.0559 27 C17 -1.8279 -0.0421 -0.4054 C.3 1 UNK -0.0129 28 C18 11.4739 7.6284 0.5345 C.3 1 UNK -0.0653 29 C19 -2.7803 1.0191 0.0626 C.2 1 UNK 0.0418 30 C20 4.4788 18.6136 0.0866 C.3 1 UNK 0.0569 31 C21 3.1467 18.6699 -0.6880 C.3 1 UNK 0.0939 32 C22 4.8378 20.0123 0.6289 C.3 1 UNK 0.0939 33 C23 4.3183 17.6376 1.2684 C.3 1 UNK 0.0939 34 H 3.1300 -2.4906 0.2343 H 1 UNK 0.2098 35 H1 8.2052 -2.4856 -2.1132 H 1 UNK 0.2098 36 H2 5.5371 2.9958 1.0729 H 1 UNK 0.2102 37 H3 2.4477 19.4514 -2.3656 H 1 UNK 0.2097 38 H4 5.3884 21.7734 -0.0824 H 1 UNK 0.2097 39 H5 5.4412 16.8930 2.7168 H 1 UNK 0.2097 40 H6 5.6573 18.7735 -1.5837 H 1 UNK 0.2002 41 H7 5.3050 17.2038 -1.1519 H 1 UNK 0.2002 42 H8 6.4235 18.0766 -0.2792 H 1 UNK 0.2002 43 H9 4.8389 -1.6871 -1.6886 H 1 UNK 0.0335 44 H10 6.9195 -0.4597 -1.8750 H 1 UNK 0.0372 45 H11 4.8072 -1.4004 1.3249 H 1 UNK 0.0597 46 H12 8.2931 -1.7952 0.0800 H 1 UNK 0.0600 47 H13 6.2785 -3.7533 0.3475 H 1 UNK 0.0315 48 H14 6.7530 -2.6622 1.6021 H 1 UNK 0.0315 49 H15 4.5124 0.7717 -1.5307 H 1 UNK 0.0311 50 H16 4.2948 0.5441 0.1892 H 1 UNK 0.0311 51 H17 7.0753 0.1841 1.0478 H 1 UNK 0.0573 52 H18 2.4857 -0.5599 -1.9665 H 1 UNK 0.0569 53 H19 6.9867 1.7894 -1.4377 H 1 UNK 0.0594 54 H20 7.7395 2.3711 1.4431 H 1 UNK 0.0637 55 H21 2.2600 -0.2646 0.9701 H 1 UNK 0.0569 56 H22 8.1656 4.0733 -1.0162 H 1 UNK 0.0293 57 H23 9.3671 2.9854 -0.3580 H 1 UNK 0.0293 58 H24 0.3085 -1.7605 0.3707 H 1 UNK 0.0307 59 H25 0.3946 -1.1459 -1.2612 H 1 UNK 0.0307 60 H26 9.3859 4.2314 1.7454 H 1 UNK 0.0266 61 H27 8.1186 5.2815 1.1607 H 1 UNK 0.0266 62 H28 -0.0578 1.1659 -0.2545 H 1 UNK 0.0272 63 H29 -0.4740 0.3295 1.2213 H 1 UNK 0.0272 64 H30 9.6109 6.0441 -0.6652 H 1 UNK 0.0265 65 H31 10.8806 5.0169 -0.0439 H 1 UNK 0.0265 66 H32 10.8636 6.2653 2.0787 H 1 UNK 0.0263 67 H33 9.5754 7.2812 1.4782 H 1 UNK 0.0263 68 H34 -2.1604 -0.9982 -0.0588 H 1 UNK 0.0325 69 H35 -1.7922 -0.0440 -1.4748 H 1 UNK 0.0325 70 H36 12.3345 7.0550 0.2598 H 1 UNK 0.0230 71 H37 11.7620 8.3983 1.2195 H 1 UNK 0.0230 72 H38 11.0463 8.0713 -0.3406 H 1 UNK 0.0230 73 H39 2.8410 17.6744 -0.9340 H 1 UNK 0.0618 74 H40 2.4103 19.1427 -0.0724 H 1 UNK 0.0618 75 H41 4.0011 20.4056 1.1676 H 1 UNK 0.0618 76 H42 5.6865 19.9237 1.2745 H 1 UNK 0.0618 77 H43 3.5674 18.0092 1.9339 H 1 UNK 0.0618 78 H44 4.0311 16.6782 0.8916 H 1 UNK 0.0618 @BOND 1 29 4 ar 2 29 5 ar 3 31 6 1 4 32 7 1 5 33 8 1 6 30 9 1 7 10 11 1 8 10 12 1 9 15 10 1 10 11 13 1 11 11 16 1 12 12 1 1 13 12 14 1 14 13 2 1 15 14 13 1 16 17 15 1 17 16 18 2 18 20 17 2 19 19 3 1 20 18 19 1 21 19 21 1 22 22 20 1 23 21 23 1 24 24 22 1 25 23 25 1 26 27 24 1 27 25 26 1 28 26 28 1 29 27 29 1 30 30 31 1 31 30 32 1 32 30 33 1 33 1 34 1 34 2 35 1 35 3 36 1 36 6 37 1 37 7 38 1 38 8 39 1 39 9 40 1 40 9 41 1 41 9 42 1 42 10 43 1 43 11 44 1 44 12 45 1 45 13 46 1 46 14 47 1 47 14 48 1 48 15 49 1 49 15 50 1 50 16 51 1 51 17 52 1 52 18 53 1 53 19 54 1 54 20 55 1 55 21 56 1 56 21 57 1 57 22 58 1 58 22 59 1 59 23 60 1 60 23 61 1 61 24 62 1 62 24 63 1 63 25 64 1 64 25 65 1 65 26 66 1 66 26 67 1 67 27 68 1 68 27 69 1 69 28 70 1 70 28 71 1 71 28 72 1 72 31 73 1 73 31 74 1 74 32 75 1 75 32 76 1 76 33 77 1 77 33 78 1 @MOLECULE FDBD01008 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4891 -2.5840 0.8947 Cl 1 UNK -0.0826 2 O -0.3603 0.0437 -0.1680 O.3 1 UNK -0.4558 3 O1 0.4500 -1.7348 -1.3843 O.2 1 UNK -0.2449 4 N -4.0379 0.2540 -0.0374 N.4 1 UNK 0.2372 5 N1 5.7035 1.3832 0.5900 N.pl3 1 UNK -0.3579 6 C -2.6474 0.6198 0.2305 C.3 1 UNK 0.0032 7 C1 -4.9477 1.2218 0.5743 C.3 1 UNK -0.0347 8 C2 -4.3166 -1.0934 0.4579 C.3 1 UNK -0.0347 9 C3 -1.6963 -0.3588 -0.4398 C.3 1 UNK 0.1323 10 C4 -4.6792 2.6271 0.0769 C.3 1 UNK -0.0245 11 C5 -5.7344 -1.5198 0.1383 C.3 1 UNK -0.0245 12 C6 0.6199 -0.7358 -0.7026 C.2 1 UNK 0.3408 13 C7 1.9626 -0.2118 -0.3460 C.ar 1 UNK 0.0774 14 C8 2.8588 -0.9808 0.3696 C.ar 1 UNK 0.0567 15 C9 2.2683 1.0707 -0.7617 C.ar 1 UNK -0.0446 16 C10 4.4394 0.8439 0.2734 C.ar 1 UNK 0.0260 17 C11 4.1095 -0.4482 0.6826 C.ar 1 UNK -0.0219 18 C12 3.5187 1.6033 -0.4487 C.ar 1 UNK -0.0402 19 H -4.1860 0.2642 -1.0465 H 1 UNK 0.2034 20 H1 6.3536 0.8475 1.0996 H 1 UNK 0.1423 21 H2 5.9358 2.2953 0.3014 H 1 UNK 0.1423 22 H3 -2.4779 0.6068 1.2869 H 1 UNK 0.0848 23 H4 -2.4672 1.5987 -0.1620 H 1 UNK 0.0848 24 H5 -4.8180 1.1980 1.6361 H 1 UNK 0.0812 25 H6 -5.9493 0.9566 0.3070 H 1 UNK 0.0812 26 H7 -4.1796 -1.1091 1.5190 H 1 UNK 0.0812 27 H8 -3.6449 -1.7735 -0.0229 H 1 UNK 0.0812 28 H9 -1.8613 -1.3429 -0.0535 H 1 UNK 0.0752 29 H10 -1.8665 -0.3664 -1.4961 H 1 UNK 0.0752 30 H11 -3.6806 2.9120 0.3347 H 1 UNK 0.0281 31 H12 -5.3718 3.3046 0.5310 H 1 UNK 0.0281 32 H13 -4.7955 2.6574 -0.9863 H 1 UNK 0.0281 33 H14 -6.4231 -0.8510 0.6108 H 1 UNK 0.0281 34 H15 -5.8979 -2.5137 0.4993 H 1 UNK 0.0281 35 H16 -5.8838 -1.4959 -0.9209 H 1 UNK 0.0281 36 H17 1.5815 1.6258 -1.2957 H 1 UNK 0.0627 37 H18 4.7906 -1.0100 1.2168 H 1 UNK 0.0651 38 H19 3.7628 2.5593 -0.7513 H 1 UNK 0.0636 @BOND 1 1 14 1 2 2 9 1 3 2 12 1 4 3 12 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 16 1 9 6 9 1 10 7 10 1 11 8 11 1 12 12 13 1 13 13 14 ar 14 13 15 ar 15 14 17 ar 16 15 18 ar 17 16 17 ar 18 16 18 ar 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 11 34 1 35 11 35 1 36 15 36 1 37 17 37 1 38 18 38 1 @MOLECULE FDBD01009 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.9266 -0.2146 -1.2302 O.3 1 UNK -0.3674 2 O1 5.8051 1.2461 0.6276 O.2 1 UNK -0.2728 3 O2 -5.5946 -2.5126 -0.0919 O.3 1 UNK -0.4914 4 O3 -6.8278 -0.0225 -0.1009 O.3 1 UNK -0.4914 5 N 3.6984 0.3868 0.1556 N.am 1 UNK -0.2964 6 N1 0.8118 0.6017 0.1452 N.pl3 1 UNK -0.2966 7 N2 -1.3151 -0.4296 0.0672 N.ar 1 UNK -0.2141 8 N3 -1.1118 1.9714 0.1017 N.ar 1 UNK -0.1992 9 N4 -3.0257 3.3392 0.0580 N.pl3 1 UNK -0.3425 10 C 5.7260 -0.7375 -0.6550 C.3 1 UNK 0.1346 11 C1 2.8539 -0.6314 -0.4730 C.3 1 UNK 0.0306 12 C2 3.0047 1.4553 0.8699 C.3 1 UNK 0.0306 13 C3 1.4602 -0.7120 0.1502 C.3 1 UNK 0.0307 14 C4 1.6616 1.7933 0.2266 C.3 1 UNK 0.0307 15 C5 6.1194 -1.8914 0.2476 C.3 1 UNK -0.0159 16 C6 5.0926 0.3896 0.0990 C.2 1 UNK 0.2445 17 C7 7.5419 -1.5467 0.6185 C.3 1 UNK -0.0266 18 C8 8.0472 -0.8941 -0.6483 C.3 1 UNK 0.0487 19 C9 -0.5753 0.7198 0.1035 C.ar 1 UNK 0.2201 20 C10 -2.6550 -0.3233 0.0262 C.ar 1 UNK 0.0816 21 C11 -3.2912 0.9289 0.0211 C.ar 1 UNK 0.0437 22 C12 -2.4556 2.0417 0.0605 C.ar 1 UNK 0.1291 23 C13 -3.4581 -1.4605 -0.0123 C.ar 1 UNK 0.0099 24 C14 -4.6929 1.0277 -0.0218 C.ar 1 UNK -0.0038 25 C15 -4.8526 -1.3705 -0.0550 C.ar 1 UNK 0.1635 26 C16 -5.4709 -0.1252 -0.0598 C.ar 1 UNK 0.1623 27 C17 -5.9874 -3.0708 1.1602 C.3 1 UNK 0.0790 28 C18 -7.4350 0.0412 -1.3903 C.3 1 UNK 0.0790 29 H -2.4436 4.1327 0.0857 H 1 UNK 0.1437 30 H1 -4.0038 3.4470 0.0286 H 1 UNK 0.1437 31 H2 5.0271 -1.1078 -1.3757 H 1 UNK 0.0693 32 H3 3.3309 -1.5835 -0.3683 H 1 UNK 0.0480 33 H4 2.7321 -0.3595 -1.5007 H 1 UNK 0.0480 34 H5 3.6202 2.3305 0.8653 H 1 UNK 0.0480 35 H6 2.8183 1.1193 1.8685 H 1 UNK 0.0480 36 H7 0.8637 -1.3998 -0.4119 H 1 UNK 0.0480 37 H8 1.5558 -1.0436 1.1630 H 1 UNK 0.0480 38 H9 1.1675 2.5376 0.8155 H 1 UNK 0.0480 39 H10 1.8367 2.1593 -0.7635 H 1 UNK 0.0480 40 H11 6.0712 -2.8242 -0.2743 H 1 UNK 0.0296 41 H12 5.4750 -2.0098 1.0935 H 1 UNK 0.0296 42 H13 8.1057 -2.4248 0.8552 H 1 UNK 0.0288 43 H14 7.6233 -0.9257 1.4860 H 1 UNK 0.0288 44 H15 8.8251 -0.1958 -0.4197 H 1 UNK 0.0560 45 H16 8.4530 -1.6194 -1.3223 H 1 UNK 0.0560 46 H17 -3.0133 -2.3917 -0.0092 H 1 UNK 0.0677 47 H18 -5.1449 1.9555 -0.0251 H 1 UNK 0.0663 48 H19 -6.5606 -3.9583 0.9909 H 1 UNK 0.0660 49 H20 -6.5804 -2.3602 1.6972 H 1 UNK 0.0660 50 H21 -5.1159 -3.3127 1.7320 H 1 UNK 0.0660 51 H22 -8.4965 0.1196 -1.2812 H 1 UNK 0.0660 52 H23 -7.1975 -0.8452 -1.9406 H 1 UNK 0.0660 53 H24 -7.0664 0.8970 -1.9162 H 1 UNK 0.0660 @BOND 1 1 10 1 2 1 18 1 3 2 16 2 4 3 25 1 5 3 27 1 6 4 26 1 7 4 28 1 8 5 11 1 9 5 12 1 10 5 16 am 11 6 13 1 12 6 14 1 13 6 19 1 14 7 19 ar 15 7 20 ar 16 8 19 ar 17 8 22 ar 18 9 22 1 19 10 15 1 20 10 16 1 21 11 13 1 22 12 14 1 23 15 17 1 24 17 18 1 25 20 21 ar 26 20 23 ar 27 21 22 ar 28 21 24 ar 29 23 25 ar 30 24 26 ar 31 25 26 ar 32 9 29 1 33 9 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 23 46 1 50 24 47 1 51 27 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 @MOLECULE FDBD01011 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.6951 -2.9042 0.0812 F 1 UNK -0.2395 2 O -1.0003 1.7712 -0.1345 O.3 1 UNK -0.3597 3 O1 3.3310 -2.4092 -0.0440 O.2 1 UNK -0.2960 4 O2 5.6229 -1.2858 0.5635 O.co2 1 UNK -0.5489 5 O3 5.9711 0.6585 -0.5893 O.co2 1 UNK -0.5489 6 N -2.7212 -0.3460 0.0011 N.4 1 UNK 0.2489 7 N1 1.8461 1.3819 -0.0839 N.4 1 UNK 0.2442 8 N2 -5.5700 -0.1483 -0.0651 N.4 1 UNK 0.2405 9 C -3.5162 -0.8102 1.1421 C.3 1 UNK 0.0099 10 C1 -3.4259 -0.2962 -1.2861 C.3 1 UNK 0.0099 11 C2 1.2590 2.7213 0.0097 C.3 1 UNK 0.0006 12 C3 -1.3383 -0.5598 -0.0143 C.3 1 UNK 0.0434 13 C4 0.9383 0.3039 -0.0723 C.3 1 UNK 0.0215 14 C5 -0.4489 0.5143 -0.0823 C.3 1 UNK 0.1467 15 C6 -4.8482 -0.0590 1.2101 C.3 1 UNK 0.0092 16 C7 -4.7601 0.4392 -1.1395 C.3 1 UNK 0.0092 17 C8 -0.0973 2.7283 -0.6970 C.3 1 UNK 0.0910 18 C9 1.4126 -1.0212 -0.0426 C.3 1 UNK 0.0666 19 C10 -0.8500 -1.8647 0.0263 C.3 1 UNK 0.1466 20 C11 3.2036 1.1325 -0.0844 C.3 1 UNK -0.0162 21 C12 0.5242 -2.1007 0.0052 C.3 1 UNK -0.0015 22 C13 1.1460 3.1440 1.4768 C.3 1 UNK -0.0194 23 C14 2.8785 -1.2713 -0.0543 C.2 1 UNK 0.1555 24 C15 -6.8639 0.5268 0.0294 C.3 1 UNK -0.0427 25 C16 3.7706 -0.0805 -0.0765 C.3 1 UNK 0.0970 26 C17 5.2313 -0.1651 -0.0794 C.2 1 UNK 0.0571 27 H -2.6442 0.6404 0.2489 H 1 UNK 0.2043 28 H1 2.4739 1.7057 -0.8197 H 1 UNK 0.2041 29 H2 -5.7389 -1.1311 -0.2797 H 1 UNK 0.2035 30 H3 -2.9689 -0.6386 2.0454 H 1 UNK 0.0868 31 H4 -3.7144 -1.8549 1.0230 H 1 UNK 0.0868 32 H5 -3.6095 -1.2941 -1.6257 H 1 UNK 0.0868 33 H6 -2.8178 0.2284 -1.9931 H 1 UNK 0.0868 34 H7 1.8900 3.4350 -0.4775 H 1 UNK 0.0871 35 H8 -1.2827 0.3531 0.5410 H 1 UNK 0.0908 36 H9 1.2284 1.3104 -0.2906 H 1 UNK 0.0886 37 H10 0.5554 0.5984 -0.4418 H 1 UNK 0.0712 38 H11 -5.4513 -0.4861 1.9839 H 1 UNK 0.0868 39 H12 -4.6474 0.9716 1.4160 H 1 UNK 0.0868 40 H13 -4.5697 1.4672 -0.9119 H 1 UNK 0.0868 41 H14 -5.2998 0.3524 -2.0593 H 1 UNK 0.0868 42 H15 -0.5282 3.7036 -0.6078 H 1 UNK 0.0616 43 H16 0.0632 2.4681 -1.7224 H 1 UNK 0.0616 44 H17 0.4169 -1.1249 -0.4203 H 1 UNK 0.0435 45 H18 -1.3584 -0.9897 0.3739 H 1 UNK 0.0710 46 H19 3.5827 1.6278 0.7850 H 1 UNK 0.0825 47 H20 3.4527 1.4500 -1.0754 H 1 UNK 0.0825 48 H21 0.7573 -2.6553 0.8901 H 1 UNK 0.0304 49 H22 0.6781 -2.5915 -0.9331 H 1 UNK 0.0304 50 H23 0.5199 2.4519 2.0002 H 1 UNK 0.0285 51 H24 0.7200 4.1239 1.5339 H 1 UNK 0.0285 52 H25 2.1191 3.1516 1.9217 H 1 UNK 0.0285 53 H26 -6.7107 1.5616 0.2544 H 1 UNK 0.0778 54 H27 -7.4459 0.0754 0.8056 H 1 UNK 0.0778 55 H28 -7.3818 0.4374 -0.9026 H 1 UNK 0.0778 56 H29 4.2562 -1.0238 -0.2152 H 1 UNK 0.0491 @BOND 1 1 19 1 2 2 14 1 3 2 17 1 4 3 23 2 5 4 26 ar 6 5 26 ar 7 6 9 1 8 6 10 1 9 6 12 1 10 7 11 1 11 7 13 1 12 7 20 1 13 8 15 1 14 8 16 1 15 8 24 1 16 9 15 1 17 10 16 1 18 11 17 1 19 11 22 1 20 12 14 1 21 12 19 1 22 13 14 1 23 13 18 1 24 18 21 1 25 18 23 1 26 19 21 1 27 20 25 1 28 23 25 1 29 25 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 24 54 1 58 24 55 1 59 25 56 1 @MOLECULE FDBD01012 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0791 -2.1915 -0.7337 O.3 1 UNK -0.4920 2 O1 6.6724 1.1351 0.5843 O.2 1 UNK -0.2755 3 N -3.6731 0.8399 0.0780 N.ar 1 UNK -0.0722 4 N1 -4.6810 1.7014 -0.1180 N.ar 1 UNK -0.0562 5 N2 -5.4801 -0.3441 0.2670 N.ar 1 UNK -0.0632 6 N3 -5.7837 0.9715 -0.0016 N.ar 1 UNK -0.0095 7 N4 4.8589 -0.2394 0.8971 N.am 1 UNK -0.2852 8 C -2.2747 1.2854 0.0239 C.3 1 UNK 0.1872 9 C1 -1.7282 1.6601 1.4117 C.3 1 UNK 0.0121 10 C2 -2.0630 2.4198 -0.9926 C.3 1 UNK 0.0121 11 C3 -0.2643 2.0898 1.3347 C.3 1 UNK -0.0469 12 C4 -0.5970 2.8444 -1.0537 C.3 1 UNK -0.0469 13 C5 -0.0599 3.2166 0.3258 C.3 1 UNK -0.0526 14 C6 -4.1897 -0.3740 0.3054 C.ar 1 UNK 0.3243 15 C7 -3.3264 -1.5830 0.5644 C.3 1 UNK 0.0562 16 C8 -2.9700 -2.3074 -0.7366 C.3 1 UNK -0.0387 17 C9 -2.0664 -3.5099 -0.4719 C.3 1 UNK -0.0181 18 C10 -0.7426 -3.0915 0.1524 C.3 1 UNK 0.0896 19 C11 3.0698 -0.3188 -0.7478 C.ar 1 UNK -0.0223 20 C12 3.8810 0.5685 -1.6473 C.3 1 UNK -0.0175 21 C13 3.6064 -0.7249 0.4806 C.ar 1 UNK 0.0368 22 C14 4.7726 1.4952 -0.8344 C.3 1 UNK 0.0283 23 C15 1.1382 -1.7231 -0.3434 C.ar 1 UNK 0.1209 24 C16 1.8336 -0.8288 -1.1584 C.ar 1 UNK -0.0150 25 C17 5.5450 0.7707 0.2506 C.2 1 UNK 0.2175 26 C18 2.9197 -1.6349 1.2877 C.ar 1 UNK -0.0368 27 C19 1.6814 -2.1271 0.8759 C.ar 1 UNK -0.0182 28 H -4.6174 2.6655 -0.3071 H 1 UNK 0.2635 29 H1 5.2705 -0.6425 1.6954 H 1 UNK 0.1548 30 H2 -1.7066 0.4466 -0.3204 H 1 UNK 0.1092 31 H3 -1.8088 0.8117 2.0587 H 1 UNK 0.0330 32 H4 -2.3014 2.4806 1.7900 H 1 UNK 0.0330 33 H5 -2.6578 3.2613 -0.7046 H 1 UNK 0.0330 34 H6 -2.3522 2.0648 -1.9597 H 1 UNK 0.0330 35 H7 0.3290 1.2492 1.0409 H 1 UNK 0.0267 36 H8 0.0298 2.4478 2.2992 H 1 UNK 0.0267 37 H9 -0.5080 3.6918 -1.7009 H 1 UNK 0.0267 38 H10 -0.0254 2.0187 -1.4229 H 1 UNK 0.0267 39 H11 0.9866 3.4246 0.2458 H 1 UNK 0.0265 40 H12 -0.5965 4.0752 0.6719 H 1 UNK 0.0265 41 H13 -3.8559 -2.2577 1.2041 H 1 UNK 0.0391 42 H14 -2.4183 -1.2545 1.0252 H 1 UNK 0.0391 43 H15 -2.4623 -1.6263 -1.3871 H 1 UNK 0.0272 44 H16 -3.8751 -2.6575 -1.1874 H 1 UNK 0.0272 45 H17 -1.8710 -4.0077 -1.3987 H 1 UNK 0.0298 46 H18 -2.5682 -4.1603 0.2137 H 1 UNK 0.0298 47 H19 -0.9242 -2.6058 1.0884 H 1 UNK 0.0696 48 H20 -0.1312 -3.9537 0.3190 H 1 UNK 0.0696 49 H21 3.2196 1.1568 -2.2484 H 1 UNK 0.0318 50 H22 4.5006 -0.0464 -2.2661 H 1 UNK 0.0318 51 H23 4.1597 2.2427 -0.3757 H 1 UNK 0.0362 52 H24 5.4876 1.9227 -1.5059 H 1 UNK 0.0362 53 H25 1.4348 -0.5430 -2.0663 H 1 UNK 0.0657 54 H26 3.3269 -1.9417 2.1849 H 1 UNK 0.0637 55 H27 1.1662 -2.7914 1.4745 H 1 UNK 0.0655 @BOND 1 1 18 1 2 1 23 1 3 2 25 2 4 3 4 ar 5 3 8 1 6 3 14 ar 7 4 6 ar 8 5 6 ar 9 5 14 ar 10 7 21 1 11 7 25 am 12 8 9 1 13 8 10 1 14 9 11 1 15 10 12 1 16 11 13 1 17 12 13 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 19 20 1 23 19 21 ar 24 19 24 ar 25 20 22 1 26 21 26 ar 27 22 25 1 28 23 24 ar 29 23 27 ar 30 26 27 ar 31 4 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 20 49 1 53 20 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 26 54 1 58 27 55 1 @MOLECULE FDBD01013 90 96 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.5254 -1.7467 -1.6377 Cl 1 UNK -0.0830 2 Cl1 -11.5805 -3.4460 -2.3610 Cl 1 UNK -0.0835 3 O -6.5057 0.1500 0.1449 O.3 1 UNK -0.3309 4 O1 -8.3570 1.3719 0.8979 O.3 1 UNK -0.3373 5 O2 -4.4627 -1.0299 1.7785 O.3 1 UNK -0.4893 6 O3 9.6186 1.0866 -1.9247 O.2 1 UNK -0.1967 7 N 1.0343 -0.7866 1.0282 N.pl3 1 UNK -0.3269 8 N1 3.8826 -0.6581 0.6355 N.pl3 1 UNK -0.3269 9 N2 -6.5853 2.8191 -0.8402 N.ar 1 UNK -0.0902 10 N3 9.4016 -0.4097 -0.1285 N.am 1 UNK -0.1008 11 N4 -7.0572 3.9226 -0.2405 N.ar 1 UNK -0.1508 12 N5 11.4386 0.0460 -0.8448 N.am 1 UNK -0.1697 13 N6 -4.7737 3.9487 -0.3735 N.ar 1 UNK -0.1769 14 N7 11.5740 -0.8327 0.1879 N.3 1 UNK -0.1741 15 C -7.7691 0.7239 -0.2483 C.3 1 UNK 0.2623 16 C1 -6.5260 0.1565 1.5740 C.3 1 UNK 0.1196 17 C2 -7.3298 1.3911 1.8892 C.3 1 UNK 0.0810 18 C3 1.7997 -1.9795 0.6668 C.3 1 UNK 0.0280 19 C4 1.7604 0.4737 1.1841 C.3 1 UNK 0.0280 20 C5 3.2471 -1.8695 1.1540 C.3 1 UNK 0.0280 21 C6 3.0264 0.4860 0.3229 C.3 1 UNK 0.0280 22 C7 -7.4910 1.7814 -1.3160 C.3 1 UNK 0.2332 23 C8 -8.7047 -0.3456 -0.7922 C.ar 1 UNK 0.0360 24 C9 -5.1170 0.1812 2.1259 C.3 1 UNK 0.1179 25 C10 -0.3438 -0.8485 1.2172 C.ar 1 UNK 0.0300 26 C11 5.2604 -0.5963 0.4446 C.ar 1 UNK 0.0302 27 C12 -8.2194 -1.4873 -1.4301 C.ar 1 UNK 0.0508 28 C13 -10.0790 -0.1631 -0.6391 C.ar 1 UNK -0.0505 29 C14 -0.9647 0.0228 2.1121 C.ar 1 UNK -0.0372 30 C15 -1.1035 -1.7804 0.5102 C.ar 1 UNK -0.0372 31 C16 -3.1052 -0.9700 1.5935 C.ar 1 UNK 0.1207 32 C17 6.1116 -1.3429 1.2592 C.ar 1 UNK -0.0345 33 C18 5.7895 0.2124 -0.5613 C.ar 1 UNK -0.0345 34 C19 -2.3455 -0.0380 2.3003 C.ar 1 UNK -0.0182 35 C20 -2.4843 -1.8412 0.6985 C.ar 1 UNK -0.0182 36 C21 8.0210 -0.4720 0.0625 C.ar 1 UNK 0.2066 37 C22 7.4919 -1.2808 1.0682 C.ar 1 UNK 0.0110 38 C23 7.1698 0.2746 -0.7522 C.ar 1 UNK 0.0110 39 C24 -9.1084 -2.4466 -1.9146 C.ar 1 UNK -0.0246 40 C25 -10.9681 -1.1225 -1.1239 C.ar 1 UNK -0.0429 41 C26 -5.2274 2.8424 -0.9155 C.ar 1 UNK 0.2923 42 C27 12.5337 0.5997 -1.5962 C.3 1 UNK 0.0451 43 C28 -10.4828 -2.2641 -1.7617 C.ar 1 UNK 0.0424 44 C29 10.0824 0.3381 -1.0758 C.2 1 UNK 0.4988 45 C30 13.4805 1.4029 -0.6952 C.3 1 UNK -0.0357 46 C31 -5.9219 4.5732 0.0221 C.ar 1 UNK 0.1544 47 C32 10.3571 -1.0616 0.5649 C.3 1 UNK 0.2185 48 C33 13.2846 -0.5192 -2.3107 C.3 1 UNK -0.0448 49 C34 12.7733 2.5338 0.0405 C.3 1 UNK -0.0636 50 H -7.9871 4.1817 -0.0470 H 1 UNK 0.2377 51 H1 12.1171 -0.4201 0.9463 H 1 UNK 0.1509 52 H2 -6.9575 -0.7149 2.0206 H 1 UNK 0.0654 53 H3 -7.7454 1.3377 2.8738 H 1 UNK 0.0588 54 H4 -6.7464 2.2879 1.8724 H 1 UNK 0.0588 55 H5 1.7959 -2.0888 -0.3976 H 1 UNK 0.0479 56 H6 1.3465 -2.8299 1.1319 H 1 UNK 0.0479 57 H7 2.0344 0.5952 2.2113 H 1 UNK 0.0479 58 H8 1.1252 1.2750 0.8690 H 1 UNK 0.0479 59 H9 3.2552 -1.8389 2.2235 H 1 UNK 0.0479 60 H10 3.7922 -2.7195 0.7999 H 1 UNK 0.0479 61 H11 2.7481 0.4434 -0.7094 H 1 UNK 0.0479 62 H12 3.5696 1.3849 0.5272 H 1 UNK 0.0479 63 H13 -7.0518 1.3045 -2.1672 H 1 UNK 0.1114 64 H14 -8.4210 2.2470 -1.5672 H 1 UNK 0.1114 65 H15 -4.5831 1.0096 1.7092 H 1 UNK 0.0723 66 H16 -5.1478 0.2827 3.1906 H 1 UNK 0.0723 67 H17 -10.4380 0.6816 -0.1672 H 1 UNK 0.0623 68 H18 -0.4025 0.7124 2.6350 H 1 UNK 0.0637 69 H19 -0.6441 -2.4248 -0.1521 H 1 UNK 0.0637 70 H20 5.7201 -1.9413 2.0033 H 1 UNK 0.0638 71 H21 5.1598 0.7646 -1.1642 H 1 UNK 0.0638 72 H22 -2.8049 0.6066 2.9625 H 1 UNK 0.0655 73 H23 -3.0465 -2.5308 0.1756 H 1 UNK 0.0655 74 H24 8.1216 -1.8332 1.6709 H 1 UNK 0.0684 75 H25 7.5613 0.8730 -1.4963 H 1 UNK 0.0684 76 H26 -8.7493 -3.2914 -2.3862 H 1 UNK 0.0647 77 H27 -11.9850 -0.9876 -1.0107 H 1 UNK 0.0632 78 H28 -4.6426 2.1028 -1.3350 H 1 UNK 0.1643 79 H29 12.1377 1.2758 -2.3249 H 1 UNK 0.0515 80 H30 14.2568 1.8214 -1.3011 H 1 UNK 0.0281 81 H31 13.8716 0.7328 0.0416 H 1 UNK 0.0281 82 H32 -5.9123 5.4907 0.4945 H 1 UNK 0.1082 83 H33 10.1747 -2.1117 0.4700 H 1 UNK 0.1230 84 H34 10.2883 -0.7007 1.5698 H 1 UNK 0.1230 85 H35 13.6836 -1.1994 -1.5875 H 1 UNK 0.0248 86 H36 14.0839 -0.1014 -2.8864 H 1 UNK 0.0248 87 H37 12.6131 -1.0417 -2.9595 H 1 UNK 0.0248 88 H38 12.3693 3.2240 -0.6703 H 1 UNK 0.0230 89 H39 13.4726 3.0406 0.6721 H 1 UNK 0.0230 90 H40 11.9812 2.1311 0.6365 H 1 UNK 0.0230 @BOND 1 1 27 1 2 2 43 1 3 3 15 1 4 3 16 1 5 4 15 1 6 4 17 1 7 5 24 1 8 5 31 1 9 6 44 2 10 7 18 1 11 7 19 1 12 7 25 1 13 8 20 1 14 8 21 1 15 8 26 1 16 9 11 ar 17 9 22 1 18 9 41 ar 19 10 36 1 20 10 44 am 21 10 47 1 22 11 46 ar 23 12 14 1 24 12 42 1 25 12 44 am 26 13 41 ar 27 13 46 ar 28 14 47 1 29 15 22 1 30 15 23 1 31 16 17 1 32 16 24 1 33 18 20 1 34 19 21 1 35 23 27 ar 36 23 28 ar 37 25 29 ar 38 25 30 ar 39 26 32 ar 40 26 33 ar 41 27 39 ar 42 28 40 ar 43 29 34 ar 44 30 35 ar 45 31 34 ar 46 31 35 ar 47 32 37 ar 48 33 38 ar 49 36 37 ar 50 36 38 ar 51 39 43 ar 52 40 43 ar 53 42 45 1 54 42 48 1 55 45 49 1 56 11 50 1 57 14 51 1 58 16 52 1 59 17 53 1 60 17 54 1 61 18 55 1 62 18 56 1 63 19 57 1 64 19 58 1 65 20 59 1 66 20 60 1 67 21 61 1 68 21 62 1 69 22 63 1 70 22 64 1 71 24 65 1 72 24 66 1 73 28 67 1 74 29 68 1 75 30 69 1 76 32 70 1 77 33 71 1 78 34 72 1 79 35 73 1 80 37 74 1 81 38 75 1 82 39 76 1 83 40 77 1 84 41 78 1 85 42 79 1 86 45 80 1 87 45 81 1 88 46 82 1 89 47 83 1 90 47 84 1 91 48 85 1 92 48 86 1 93 48 87 1 94 49 88 1 95 49 89 1 96 49 90 1 @MOLECULE FDBD01014 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8043 1.7144 -0.5462 O.2 1 UNK -0.2702 2 N -2.9616 -0.5438 -0.1107 N.am 1 UNK -0.3090 3 N1 4.0426 -0.4853 -0.2273 N.3 1 UNK -0.2525 4 N2 5.4537 -0.4935 0.0501 N.3 1 UNK -0.2594 5 C -4.4090 -0.6322 -0.2979 C.3 1 UNK 0.0178 6 C1 1.9249 0.4580 0.4715 C.ar 1 UNK -0.0322 7 C2 -0.8064 0.5863 -0.0025 C.ar 1 UNK 0.0367 8 C3 -2.2523 0.6543 -0.2530 C.2 1 UNK 0.2443 9 C4 3.3931 0.3887 0.7253 C.3 1 UNK 0.0357 10 C5 -5.1304 -0.3612 1.0194 C.3 1 UNK -0.0469 11 C6 -4.7671 -2.0103 -0.8453 C.3 1 UNK -0.0469 12 C7 1.4111 1.4279 -0.3895 C.ar 1 UNK -0.0566 13 C8 1.0657 -0.4475 1.0941 C.ar 1 UNK -0.0566 14 C9 0.0382 1.4924 -0.6276 C.ar 1 UNK -0.0493 15 C10 -0.3072 -0.3830 0.8558 C.ar 1 UNK -0.0493 16 C11 6.1091 -1.3652 -0.9161 C.3 1 UNK -0.0009 17 H -2.4655 -1.3608 0.1252 H 1 UNK 0.1493 18 H1 3.6688 -1.4301 -0.1380 H 1 UNK 0.1409 19 H2 5.6168 -0.8425 0.9946 H 1 UNK 0.1402 20 H3 -4.7237 0.1091 -1.0024 H 1 UNK 0.0493 21 H4 3.8098 1.3706 0.6402 H 1 UNK 0.0487 22 H5 3.5512 -0.0013 1.7091 H 1 UNK 0.0487 23 H6 -4.8339 -1.0897 1.7449 H 1 UNK 0.0247 24 H7 -6.1877 -0.4206 0.8658 H 1 UNK 0.0247 25 H8 -4.8754 0.6167 1.3711 H 1 UNK 0.0247 26 H9 -4.4574 -2.7619 -0.1496 H 1 UNK 0.0247 27 H10 -4.2696 -2.1630 -1.7802 H 1 UNK 0.0247 28 H11 -5.8254 -2.0726 -0.9901 H 1 UNK 0.0247 29 H12 2.0467 2.0977 -0.8503 H 1 UNK 0.0621 30 H13 1.4457 -1.1651 1.7310 H 1 UNK 0.0621 31 H14 -0.3463 2.2084 -1.2637 H 1 UNK 0.0625 32 H15 -0.9466 -1.0509 1.3142 H 1 UNK 0.0625 33 H16 5.9355 -0.9956 -1.9051 H 1 UNK 0.0402 34 H17 5.7118 -2.3550 -0.8304 H 1 UNK 0.0402 35 H18 7.1612 -1.3851 -0.7223 H 1 UNK 0.0402 @BOND 1 1 8 2 2 2 5 1 3 2 8 am 4 3 4 1 5 3 9 1 6 4 16 1 7 5 10 1 8 5 11 1 9 6 9 1 10 6 12 ar 11 6 13 ar 12 7 8 1 13 7 14 ar 14 7 15 ar 15 12 14 ar 16 13 15 ar 17 2 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 26 11 26 1 27 11 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 14 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBD01015 5 6 0 0 0 SMALL USER_CHARGES @ATOM 1 As 1.7322 0.1930 -1.1162 As 1 UNK 0.0000 2 As1 1.4844 -0.4368 1.1166 As 1 UNK 0.0000 3 O 1.3426 1.5554 0.4437 O.3 1 UNK 0.0000 4 O1 0.2474 -1.1399 -0.4380 O.3 1 UNK 0.0000 5 O2 3.2349 -0.7811 -0.0052 O.3 1 UNK 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 3 2 1 5 2 4 1 6 2 5 1 @MOLECULE FDBD01016 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8292 0.6387 0.2012 N.4 1 UNK 0.2376 2 N1 2.8897 0.6933 -0.0259 N.pl3 1 UNK -0.1084 3 N2 5.1733 0.3662 -0.2416 N.pl3 1 UNK -0.2893 4 N3 3.8483 -1.4851 -0.3501 N.pl3 1 UNK -0.2893 5 C -1.0123 -0.2957 1.3167 C.3 1 UNK -0.0318 6 C1 -1.8264 1.7144 0.1691 C.3 1 UNK -0.0318 7 C2 -1.4446 -1.6774 0.8141 C.3 1 UNK -0.0125 8 C3 -3.2909 1.2617 0.1416 C.3 1 UNK -0.0125 9 C4 -2.8256 -1.7690 0.1543 C.3 1 UNK -0.0482 10 C5 -3.6822 0.3609 -1.0296 C.3 1 UNK -0.0482 11 C6 -2.9624 -0.9855 -1.1533 C.3 1 UNK -0.0527 12 C7 0.5221 1.1998 0.1901 C.3 1 UNK 0.0031 13 C8 1.5535 0.0951 0.0100 C.3 1 UNK 0.1441 14 C9 3.8869 -0.1172 -0.1965 C.cat 1 UNK 0.3767 15 H -0.9667 0.0844 -0.6439 H 1 UNK 0.2034 16 H1 5.3401 1.3316 -0.1441 H 1 UNK 0.2546 17 H2 5.9276 -0.2530 -0.3714 H 1 UNK 0.2546 18 H3 2.9848 -1.9578 -0.3368 H 1 UNK 0.2546 19 H4 4.6842 -1.9904 -0.4732 H 1 UNK 0.2546 20 H5 -1.7643 0.0880 1.9741 H 1 UNK 0.0814 21 H6 -0.0796 -0.3978 1.8310 H 1 UNK 0.0814 22 H7 -1.6475 2.3027 -0.7066 H 1 UNK 0.0814 23 H8 -1.7045 2.2530 1.0856 H 1 UNK 0.0814 24 H9 -1.4407 -2.3430 1.6519 H 1 UNK 0.0317 25 H10 -0.7470 -1.9267 0.0421 H 1 UNK 0.0317 26 H11 -3.9053 2.1369 0.1032 H 1 UNK 0.0317 27 H12 -3.4316 0.6725 1.0236 H 1 UNK 0.0317 28 H13 -3.5509 -1.3933 0.8455 H 1 UNK 0.0267 29 H14 -2.9746 -2.7992 -0.0935 H 1 UNK 0.0267 30 H15 -3.4978 0.9076 -1.9307 H 1 UNK 0.0267 31 H16 -4.7066 0.1086 -0.8509 H 1 UNK 0.0267 32 H17 -3.5075 -1.5906 -1.8472 H 1 UNK 0.0265 33 H18 -1.9661 -0.7633 -1.4741 H 1 UNK 0.0265 34 H19 0.7026 1.7030 1.1170 H 1 UNK 0.0847 35 H20 0.6053 1.8887 -0.6244 H 1 UNK 0.0847 36 H21 1.4898 -0.5923 0.8275 H 1 UNK 0.0747 37 H22 1.3668 -0.4290 -0.9040 H 1 UNK 0.0747 @BOND 1 1 5 1 2 1 6 1 3 1 12 1 4 2 13 1 5 2 14 2 6 3 14 1 7 4 14 1 8 5 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 9 11 1 13 10 11 1 14 12 13 1 15 1 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 11 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 13 37 1 @MOLECULE FDBD01017 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7443 0.4910 0.9845 Cl 1 UNK -0.0835 2 O -6.1249 0.3426 0.5229 O.3 1 UNK -0.3693 3 O1 0.8312 -1.4493 -1.3648 O.2 1 UNK -0.2702 4 N -3.3837 -0.2280 0.0109 N.4 1 UNK 0.2396 5 N1 0.2245 0.5855 -0.4366 N.am 1 UNK -0.3063 6 C -3.9304 1.1261 -0.1534 C.3 1 UNK -0.0078 7 C1 -4.1413 -0.9554 1.0386 C.3 1 UNK -0.0078 8 C2 -1.9637 -0.1762 0.3524 C.3 1 UNK -0.0158 9 C3 -5.4153 1.0472 -0.4967 C.3 1 UNK 0.0878 10 C4 -5.6209 -0.9858 0.6664 C.3 1 UNK 0.0878 11 C5 -1.1912 0.5005 -0.7727 C.3 1 UNK 0.0520 12 C6 1.1155 -0.4132 -0.7698 C.2 1 UNK 0.2442 13 C7 2.5177 -0.1884 -0.3331 C.ar 1 UNK 0.0368 14 C8 3.3266 -1.2812 -0.1006 C.ar 1 UNK -0.0483 15 C9 2.9658 1.1066 -0.1735 C.ar 1 UNK -0.0483 16 C10 4.6429 -1.0697 0.3099 C.ar 1 UNK -0.0427 17 C11 4.2821 1.3179 0.2369 C.ar 1 UNK -0.0427 18 C12 5.1206 0.2298 0.4787 C.ar 1 UNK 0.0410 19 H -3.4743 -0.7260 -0.8746 H 1 UNK 0.2036 20 H1 0.5546 1.3796 0.0426 H 1 UNK 0.1492 21 H2 -3.4095 1.6259 -0.9432 H 1 UNK 0.0837 22 H3 -3.8079 1.6693 0.7603 H 1 UNK 0.0837 23 H4 -4.0224 -0.4641 1.9817 H 1 UNK 0.0837 24 H5 -3.7733 -1.9579 1.1050 H 1 UNK 0.0837 25 H6 -1.5941 -1.1709 0.4899 H 1 UNK 0.0830 26 H7 -1.8360 0.3818 1.2564 H 1 UNK 0.0830 27 H8 -5.8108 2.0378 -0.5813 H 1 UNK 0.0613 28 H9 -5.5301 0.5253 -1.4237 H 1 UNK 0.0613 29 H10 -5.7412 -1.5105 -0.2583 H 1 UNK 0.0613 30 H11 -6.1644 -1.4815 1.4434 H 1 UNK 0.0613 31 H12 -1.3067 -0.0683 -1.6716 H 1 UNK 0.0515 32 H13 -1.5752 1.4895 -0.9118 H 1 UNK 0.0515 33 H14 2.9642 -2.2390 -0.2282 H 1 UNK 0.0625 34 H15 2.3379 1.9053 -0.3546 H 1 UNK 0.0625 35 H16 5.2633 -1.8748 0.4887 H 1 UNK 0.0632 36 H17 4.6356 2.2794 0.3616 H 1 UNK 0.0632 @BOND 1 1 18 1 2 2 9 1 3 2 10 1 4 3 12 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 11 1 9 5 12 am 10 6 9 1 11 7 10 1 12 8 11 1 13 12 13 1 14 13 14 ar 15 13 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 18 ar 20 4 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 @MOLECULE FDBD01018 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6158 -0.8606 0.3488 O.3 1 UNK -0.3371 2 O1 -2.1404 -0.3285 0.6532 O.3 1 UNK -0.3372 3 O2 0.2751 0.6181 -0.5143 O.3 1 UNK -0.3862 4 O3 3.2182 0.6506 -1.3734 O.3 1 UNK -0.3403 5 O4 -3.6284 0.0878 -1.1448 O.3 1 UNK -0.3375 6 O5 5.1483 -1.9865 0.2597 O.3 1 UNK -0.3812 7 O6 -1.9784 2.4268 1.1601 O.3 1 UNK -0.3841 8 O7 5.0873 2.7920 0.9699 O.3 1 UNK -0.3834 9 O8 -4.7726 3.1470 1.3816 O.3 1 UNK -0.3864 10 O9 -6.5056 0.8850 1.0174 O.3 1 UNK -0.3864 11 O10 1.7377 2.9213 -1.6756 O.3 1 UNK -0.3924 12 N 2.3350 -3.7306 0.1661 N.4 1 UNK 0.2228 13 N1 -2.5087 -3.2045 0.5095 N.4 1 UNK 0.2228 14 N2 6.7496 0.4162 0.8898 N.4 1 UNK 0.2246 15 N3 -5.3156 -2.0059 -1.9602 N.4 1 UNK 0.2204 16 C 1.3893 -1.4734 -0.0582 C.3 1 UNK 0.1325 17 C1 -1.1390 -1.2016 0.1224 C.3 1 UNK 0.1325 18 C2 0.2307 -0.5435 0.3201 C.3 1 UNK 0.1181 19 C3 1.2777 -2.8343 0.6420 C.3 1 UNK 0.0104 20 C4 -1.2282 -2.5646 0.8212 C.3 1 UNK 0.0104 21 C5 -0.0847 -3.4853 0.3864 C.3 1 UNK 0.0381 22 C6 3.4677 -0.6189 -0.7695 C.3 1 UNK 0.1915 23 C7 -2.5788 0.6099 -0.3275 C.3 1 UNK 0.1887 24 C8 4.9362 -0.7186 -0.3510 C.3 1 UNK 0.1506 25 C9 5.3099 0.4224 0.6045 C.3 1 UNK 0.0360 26 C10 -2.9935 1.9489 0.2847 C.3 1 UNK 0.1341 27 C11 4.9158 1.7742 -0.0134 C.3 1 UNK 0.1283 28 C12 -4.3101 1.8355 1.0505 C.3 1 UNK 0.1142 29 C13 3.4556 1.7549 -0.4934 C.3 1 UNK 0.1159 30 C14 -5.3760 1.1539 0.1901 C.3 1 UNK 0.1147 31 C15 -4.8439 -0.1477 -0.4248 C.3 1 UNK 0.1294 32 C16 -5.8337 -0.7622 -1.4107 C.3 1 UNK -0.0058 33 C17 3.0876 3.0221 -1.2611 C.3 1 UNK 0.0731 34 H 1.1334 1.0580 -0.4107 H 1 UNK 0.2100 35 H1 4.9054 -2.6898 -0.3626 H 1 UNK 0.2103 36 H2 -1.1413 2.4995 0.6754 H 1 UNK 0.2101 37 H3 6.0099 2.8001 1.2694 H 1 UNK 0.2102 38 H4 -4.1086 3.5956 1.9281 H 1 UNK 0.2100 39 H5 -6.8316 1.7149 1.3993 H 1 UNK 0.2100 40 H6 1.4893 3.7208 -2.1655 H 1 UNK 0.2095 41 H7 3.2452 -3.3019 0.3339 H 1 UNK 0.1998 42 H8 2.2161 -3.8961 -0.8333 H 1 UNK 0.1998 43 H9 2.2795 -4.6177 0.6665 H 1 UNK 0.1998 44 H10 -3.2731 -2.5938 0.7979 H 1 UNK 0.1998 45 H11 -2.5757 -4.0917 1.0082 H 1 UNK 0.1998 46 H12 -2.5688 -3.3735 -0.4946 H 1 UNK 0.1998 47 H13 7.0111 -0.4805 1.2997 H 1 UNK 0.1999 48 H14 6.9697 1.1665 1.5448 H 1 UNK 0.1999 49 H15 7.2686 0.5582 0.0232 H 1 UNK 0.1999 50 H16 -5.9932 -2.3967 -2.6148 H 1 UNK 0.1995 51 H17 -5.1519 -2.6699 -1.2034 H 1 UNK 0.1995 52 H18 -4.4385 -1.8229 -2.4476 H 1 UNK 0.1995 53 H19 1.3581 -1.6321 -1.1159 H 1 UNK 0.0681 54 H20 -1.2877 -1.3674 -0.9242 H 1 UNK 0.0681 55 H21 0.3463 -0.3013 1.3559 H 1 UNK 0.0649 56 H22 1.3836 -2.6681 1.6937 H 1 UNK 0.0878 57 H23 -1.1517 -2.3988 1.8755 H 1 UNK 0.0878 58 H24 -0.1437 -4.3999 0.9386 H 1 UNK 0.0377 59 H25 -0.1798 -3.6716 -0.6630 H 1 UNK 0.0377 60 H26 3.2519 -1.3714 -1.4990 H 1 UNK 0.0939 61 H27 -1.7304 0.7895 -0.9543 H 1 UNK 0.0938 62 H28 5.5640 -0.6277 -1.2127 H 1 UNK 0.0702 63 H29 4.7784 0.2773 1.5217 H 1 UNK 0.0904 64 H30 -3.1312 2.6394 -0.5210 H 1 UNK 0.0671 65 H31 5.5394 1.9675 -0.8611 H 1 UNK 0.0678 66 H32 -4.1422 1.2556 1.9339 H 1 UNK 0.0648 67 H33 2.8589 1.6765 0.3913 H 1 UNK 0.0648 68 H34 -5.6497 1.7985 -0.6189 H 1 UNK 0.0648 69 H35 -4.6833 -0.8162 0.3951 H 1 UNK 0.0678 70 H36 -6.7553 -0.9601 -0.9043 H 1 UNK 0.0840 71 H37 -5.9889 -0.0723 -2.2138 H 1 UNK 0.0840 72 H38 3.2075 3.8756 -0.6271 H 1 UNK 0.0584 73 H39 3.7251 3.1321 -2.1134 H 1 UNK 0.0584 @BOND 1 1 16 1 2 1 22 1 3 2 17 1 4 2 23 1 5 3 18 1 6 4 22 1 7 4 29 1 8 5 23 1 9 5 31 1 10 6 24 1 11 7 26 1 12 8 27 1 13 9 28 1 14 10 30 1 15 11 33 1 16 12 19 1 17 13 20 1 18 14 25 1 19 15 32 1 20 16 18 1 21 16 19 1 22 17 18 1 23 17 20 1 24 19 21 1 25 20 21 1 26 22 24 1 27 23 26 1 28 24 25 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 33 1 34 30 31 1 35 31 32 1 36 3 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 13 46 1 49 14 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 18 55 1 58 19 56 1 59 20 57 1 60 21 58 1 61 21 59 1 62 22 60 1 63 23 61 1 64 24 62 1 65 25 63 1 66 26 64 1 67 27 65 1 68 28 66 1 69 29 67 1 70 30 68 1 71 31 69 1 72 32 70 1 73 32 71 1 74 33 72 1 75 33 73 1 @MOLECULE FDBD01019 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5761 1.1598 -0.0240 O.3 1 UNK -0.3621 2 N 4.2578 1.1232 -0.1968 N.4 1 UNK 0.2325 3 C -0.4197 0.2969 0.5081 C.3 1 UNK 0.1091 4 C1 -0.2780 -1.1181 -0.0185 C.ar 1 UNK -0.0116 5 C2 -1.7964 0.8802 0.2670 C.ar 1 UNK -0.0145 6 C3 1.8827 0.6405 0.1859 C.3 1 UNK 0.0887 7 C4 0.0471 -2.1505 0.8427 C.ar 1 UNK -0.0445 8 C5 2.8943 1.6093 -0.4053 C.3 1 UNK -0.0084 9 C6 -0.4821 -1.3367 -1.3698 C.ar 1 UNK -0.0555 10 C7 -2.8116 0.6072 1.1667 C.ar 1 UNK -0.0558 11 C8 -2.0074 1.6733 -0.8469 C.ar 1 UNK -0.0558 12 C9 0.1724 -3.4444 0.3366 C.ar 1 UNK -0.0585 13 C10 0.2692 -1.9181 2.3012 C.3 1 UNK -0.0394 14 C11 -0.3570 -2.6305 -1.8756 C.ar 1 UNK -0.0614 15 C12 -0.0297 -3.6843 -1.0226 C.ar 1 UNK -0.0615 16 C13 -4.0795 1.1446 0.9448 C.ar 1 UNK -0.0614 17 C14 -3.2754 2.2107 -1.0685 C.ar 1 UNK -0.0614 18 C15 4.5227 0.9410 1.2299 C.3 1 UNK -0.0433 19 C16 5.2259 2.0496 -0.7822 C.3 1 UNK -0.0433 20 C17 -4.3114 1.9463 -0.1727 C.ar 1 UNK -0.0617 21 H 4.3535 0.2201 -0.6612 H 1 UNK 0.2028 22 H1 -0.2817 0.2257 1.5668 H 1 UNK 0.0697 23 H2 1.9730 -0.3115 -0.2942 H 1 UNK 0.0614 24 H3 2.0628 0.5205 1.2338 H 1 UNK 0.0614 25 H4 2.7135 1.7088 -1.4552 H 1 UNK 0.0837 26 H5 2.7885 2.5566 0.0808 H 1 UNK 0.0837 27 H6 -0.7238 -0.5523 -1.9953 H 1 UNK 0.0621 28 H7 -2.6329 0.0134 1.9916 H 1 UNK 0.0621 29 H8 -1.2363 1.8649 -1.5055 H 1 UNK 0.0621 30 H9 0.4146 -4.2241 0.9678 H 1 UNK 0.0620 31 H10 0.1353 -0.8796 2.5213 H 1 UNK 0.0278 32 H11 1.2643 -2.2126 2.5618 H 1 UNK 0.0278 33 H12 -0.4330 -2.4957 2.8654 H 1 UNK 0.0278 34 H13 -0.5066 -2.8081 -2.8811 H 1 UNK 0.0618 35 H14 0.0630 -4.6415 -1.3970 H 1 UNK 0.0618 36 H15 -4.8460 0.9490 1.6075 H 1 UNK 0.0618 37 H16 -3.4470 2.8040 -1.8953 H 1 UNK 0.0618 38 H17 4.4265 1.8803 1.7333 H 1 UNK 0.0777 39 H18 5.5155 0.5649 1.3631 H 1 UNK 0.0777 40 H19 3.8199 0.2445 1.6371 H 1 UNK 0.0777 41 H20 5.1394 3.0039 -0.3060 H 1 UNK 0.0777 42 H21 5.0312 2.1545 -1.8291 H 1 UNK 0.0777 43 H22 6.2155 1.6684 -0.6399 H 1 UNK 0.0777 44 H23 -5.2495 2.3439 -0.3368 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 6 1 3 2 8 1 4 2 18 1 5 2 19 1 6 3 4 1 7 3 5 1 8 4 7 ar 9 4 9 ar 10 5 10 ar 11 5 11 ar 12 6 8 1 13 7 12 ar 14 7 13 1 15 9 14 ar 16 10 16 ar 17 11 17 ar 18 12 15 ar 19 14 15 ar 20 16 20 ar 21 17 20 ar 22 2 21 1 23 3 22 1 24 6 23 1 25 6 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 45 20 44 1 @MOLECULE FDBD01020 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5804 -0.5584 -2.4243 O.2 1 UNK -0.2739 2 O1 0.5748 -0.7675 2.3648 O.2 1 UNK -0.2739 3 O2 3.4088 2.0226 0.0907 O.2 1 UNK -0.2520 4 N 1.9538 0.7435 -1.1394 N.am 1 UNK -0.2387 5 N1 1.9490 0.6435 1.2016 N.am 1 UNK -0.2387 6 C 0.2257 -0.6356 -0.0289 C.3 1 UNK 0.1479 7 C1 0.1297 -2.1663 -0.0955 C.3 1 UNK -0.0293 8 C2 -1.1643 -0.0646 -0.0062 C.ar 1 UNK -0.0237 9 C3 0.9283 -0.1696 -1.3074 C.2 1 UNK 0.2398 10 C4 0.9247 -0.2821 1.2868 C.2 1 UNK 0.2398 11 C5 1.5044 -2.7996 -0.0877 C.3 1 UNK -0.0636 12 C6 -1.3401 1.3134 -0.0217 C.ar 1 UNK -0.0571 13 C7 -2.2575 -0.9212 0.0295 C.ar 1 UNK -0.0571 14 C8 2.4938 1.1980 0.0536 C.2 1 UNK 0.3122 15 C9 -2.6301 1.8435 -0.0009 C.ar 1 UNK -0.0615 16 C10 -3.5475 -0.3909 0.0501 C.ar 1 UNK -0.0615 17 C11 -3.7337 0.9915 0.0349 C.ar 1 UNK -0.0617 18 H 2.3458 1.1137 -1.9631 H 1 UNK 0.1591 19 H1 2.3363 0.9435 2.0556 H 1 UNK 0.1591 20 H2 -0.3786 -2.4457 -0.9946 H 1 UNK 0.0280 21 H3 -0.4079 -2.5107 0.7632 H 1 UNK 0.0280 22 H4 2.0560 -2.4651 -0.9413 H 1 UNK 0.0230 23 H5 1.4067 -3.8646 -0.1211 H 1 UNK 0.0230 24 H6 2.0223 -2.5168 0.8049 H 1 UNK 0.0230 25 H7 -0.5213 1.9410 -0.0484 H 1 UNK 0.0621 26 H8 -2.1161 -1.9434 0.0407 H 1 UNK 0.0621 27 H9 -2.7679 2.8662 -0.0120 H 1 UNK 0.0618 28 H10 -4.3642 -1.0213 0.0766 H 1 UNK 0.0618 29 H11 -4.6881 1.3838 0.0501 H 1 UNK 0.0618 @BOND 1 1 9 2 2 2 10 2 3 3 14 2 4 4 9 am 5 4 14 am 6 5 10 am 7 5 14 am 8 6 7 1 9 6 8 1 10 6 9 1 11 6 10 1 12 7 11 1 13 8 12 ar 14 8 13 ar 15 12 15 ar 16 13 16 ar 17 15 17 ar 18 16 17 ar 19 4 18 1 20 5 19 1 21 7 20 1 22 7 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @MOLECULE FDBD01021 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0577 5.0074 -0.1681 F 1 UNK -0.2055 2 O -0.1142 -0.6058 1.6317 O.3 1 UNK -0.3595 3 N -4.5890 -2.2437 -0.2846 N.4 1 UNK 0.2309 4 N1 6.6871 -1.0539 -0.4822 N.1 1 UNK -0.1909 5 C -0.0689 -0.2351 0.2171 C.3 1 UNK 0.1202 6 C1 -0.9383 -1.2116 -0.5663 C.3 1 UNK -0.0105 7 C2 1.3867 -0.3360 -0.1353 C.ar 1 UNK -0.0060 8 C3 2.0972 -0.8275 0.9511 C.ar 1 UNK -0.0144 9 C4 -2.3644 -1.2495 -0.0198 C.3 1 UNK -0.0093 10 C5 -0.5970 1.1571 0.1140 C.ar 1 UNK -0.0113 11 C6 1.1730 -1.0948 2.0764 C.3 1 UNK 0.0747 12 C7 -3.2380 -2.2042 -0.8317 C.3 1 UNK -0.0323 13 C8 2.0297 -0.0275 -1.3251 C.ar 1 UNK -0.0540 14 C9 3.4660 -1.0243 0.8882 C.ar 1 UNK -0.0386 15 C10 -1.1369 1.6103 -1.0887 C.ar 1 UNK -0.0528 16 C11 -0.5495 2.0023 1.2216 C.ar 1 UNK -0.0528 17 C12 3.4109 -0.2165 -1.4028 C.ar 1 UNK -0.0440 18 C13 4.1253 -0.7115 -0.3017 C.ar 1 UNK 0.0521 19 C14 -1.6303 2.9115 -1.1841 C.ar 1 UNK -0.0261 20 C15 -1.0428 3.3036 1.1263 C.ar 1 UNK -0.0261 21 C16 -1.5830 3.7582 -0.0766 C.ar 1 UNK 0.1234 22 C17 -4.5657 -2.6709 1.1155 C.3 1 UNK -0.0433 23 C18 -5.4389 -3.1371 -1.0738 C.3 1 UNK -0.0433 24 C19 5.5385 -0.9005 -0.4012 C.1 1 UNK 0.0992 25 H -4.9785 -1.3021 -0.3299 H 1 UNK 0.2028 26 H1 -0.5124 -2.1907 -0.4961 H 1 UNK 0.0301 27 H2 -0.9763 -0.8865 -1.5850 H 1 UNK 0.0301 28 H3 -2.7834 -0.2661 -0.0674 H 1 UNK 0.0318 29 H4 -2.3320 -1.5952 0.9923 H 1 UNK 0.0318 30 H5 1.1256 -2.1437 2.2824 H 1 UNK 0.0610 31 H6 1.4926 -0.6181 2.9795 H 1 UNK 0.0610 32 H7 -3.2781 -1.8688 -1.8470 H 1 UNK 0.0814 33 H8 -2.8154 -3.1862 -0.7862 H 1 UNK 0.0814 34 H9 1.4997 0.3332 -2.1338 H 1 UNK 0.0622 35 H10 3.9856 -1.3928 1.7001 H 1 UNK 0.0634 36 H11 -1.1715 0.9836 -1.9079 H 1 UNK 0.0622 37 H12 -0.1497 1.6655 2.1114 H 1 UNK 0.0622 38 H13 3.9102 0.0098 -2.2772 H 1 UNK 0.0630 39 H14 -2.0303 3.2477 -2.0740 H 1 UNK 0.0646 40 H15 -1.0081 3.9299 1.9458 H 1 UNK 0.0646 41 H16 -4.1591 -3.6585 1.1803 H 1 UNK 0.0777 42 H17 -5.5621 -2.6691 1.5056 H 1 UNK 0.0777 43 H18 -3.9589 -1.9973 1.6839 H 1 UNK 0.0777 44 H19 -5.0434 -4.1306 -1.0366 H 1 UNK 0.0777 45 H20 -5.4637 -2.8009 -2.0893 H 1 UNK 0.0777 46 H21 -6.4307 -3.1327 -0.6723 H 1 UNK 0.0777 @BOND 1 1 21 1 2 2 5 1 3 2 11 1 4 3 12 1 5 3 22 1 6 3 23 1 7 4 24 3 8 5 6 1 9 5 7 1 10 5 10 1 11 6 9 1 12 7 8 ar 13 7 13 ar 14 8 11 1 15 8 14 ar 16 9 12 1 17 10 15 ar 18 10 16 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 20 ar 23 17 18 ar 24 18 24 1 25 19 21 ar 26 20 21 ar 27 3 25 1 28 6 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @MOLECULE FDBD01022 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1133 0.1035 -0.0041 N.4 1 UNK 0.2514 2 N1 3.9986 0.1906 -0.1655 N.4 1 UNK 0.2405 3 C 1.8124 1.2857 -0.5222 C.3 1 UNK 0.0104 4 C1 1.8991 -1.1096 -0.2611 C.3 1 UNK 0.0104 5 C2 -0.2211 -0.0086 -0.5896 C.3 1 UNK 0.0313 6 C3 3.2122 1.4035 0.0906 C.3 1 UNK 0.0092 7 C4 3.2993 -0.9925 0.3507 C.3 1 UNK 0.0092 8 C5 -1.0922 1.2009 -0.2841 C.ar 1 UNK 0.0048 9 C6 -0.9105 -1.3123 -0.2151 C.ar 1 UNK 0.0048 10 C7 5.3322 0.3029 0.4219 C.3 1 UNK -0.0427 11 C8 -2.0623 1.5717 -1.1930 C.ar 1 UNK -0.0529 12 C9 -0.7401 -2.4149 -1.0275 C.ar 1 UNK -0.0529 13 C10 -0.8861 1.8917 0.8930 C.ar 1 UNK -0.0529 14 C11 -1.6861 -1.3535 0.9259 C.ar 1 UNK -0.0529 15 C12 -2.8606 2.6807 -0.9128 C.ar 1 UNK -0.0613 16 C13 -1.3723 -3.6100 -0.6841 C.ar 1 UNK -0.0613 17 C14 -1.6845 3.0007 1.1731 C.ar 1 UNK -0.0613 18 C15 -2.3181 -2.5486 1.2693 C.ar 1 UNK -0.0613 19 C16 -2.6719 3.3951 0.2702 C.ar 1 UNK -0.0617 20 C17 -2.1613 -3.6769 0.4644 C.ar 1 UNK -0.0617 21 H 1.0063 0.2096 1.0047 H 1 UNK 0.2048 22 H1 4.1068 0.0850 -1.1742 H 1 UNK 0.2035 23 H2 1.2481 2.1615 -0.2785 H 1 UNK 0.0868 24 H3 1.9101 1.1883 -1.5833 H 1 UNK 0.0868 25 H4 1.9890 -1.2517 -1.3178 H 1 UNK 0.0868 26 H5 1.3986 -1.9429 0.1862 H 1 UNK 0.0868 27 H6 -0.0802 -0.0271 -1.6501 H 1 UNK 0.0958 28 H7 3.7141 2.2443 -0.3408 H 1 UNK 0.0868 29 H8 3.1133 1.5304 1.1484 H 1 UNK 0.0868 30 H9 3.2115 -0.9115 1.4140 H 1 UNK 0.0868 31 H10 3.8615 -1.8641 0.0878 H 1 UNK 0.0868 32 H11 5.2465 0.4150 1.4826 H 1 UNK 0.0778 33 H12 5.8317 1.1560 0.0123 H 1 UNK 0.0778 34 H13 5.8948 -0.5800 0.2008 H 1 UNK 0.0778 35 H14 -2.1949 1.0372 -2.0658 H 1 UNK 0.0622 36 H15 -0.1545 -2.3562 -1.8752 H 1 UNK 0.0622 37 H16 -0.1532 1.5926 1.5551 H 1 UNK 0.0622 38 H17 -1.7966 -0.5137 1.5154 H 1 UNK 0.0622 39 H18 -3.5910 2.9727 -1.5809 H 1 UNK 0.0618 40 H19 -1.2563 -4.4447 -1.2797 H 1 UNK 0.0618 41 H20 -1.5447 3.5294 2.0483 H 1 UNK 0.0618 42 H21 -2.9018 -2.5980 2.1190 H 1 UNK 0.0618 43 H22 -3.2628 4.2154 0.4775 H 1 UNK 0.0618 44 H23 -2.6289 -4.5611 0.7185 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 2 6 1 5 2 7 1 6 2 10 1 7 3 6 1 8 4 7 1 9 5 8 1 10 5 9 1 11 8 11 ar 12 8 13 ar 13 9 12 ar 14 9 14 ar 15 11 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 19 ar 22 18 20 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 10 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 @MOLECULE FDBD01023 64 68 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1882 0.6054 0.0671 O.3 1 UNK -0.3431 2 O1 4.5233 0.4846 -0.3327 O.3 1 UNK -0.3454 3 O2 2.5418 -4.0880 0.8723 O.3 1 UNK -0.3806 4 O3 6.1404 2.8472 0.0215 O.3 1 UNK -0.3836 5 O4 -0.0480 1.5131 -0.9634 O.3 1 UNK -0.5057 6 O5 -2.3927 -2.9941 1.1899 O.3 1 UNK -0.5057 7 O6 0.7211 -3.9005 -1.8197 O.2 1 UNK -0.2946 8 O7 -2.3128 2.5840 -0.9773 O.2 1 UNK -0.2865 9 O8 -4.5997 -1.7865 1.0752 O.2 1 UNK -0.2865 10 N 3.9030 4.5908 0.3694 N.4 1 UNK 0.2228 11 C 1.6475 -0.6442 -0.3599 C.3 1 UNK 0.0934 12 C1 1.7548 -3.1168 0.1875 C.3 1 UNK 0.1300 13 C2 2.4337 -1.7606 0.3306 C.3 1 UNK 0.0140 14 C3 0.3463 -3.0861 0.7848 C.3 1 UNK 0.0122 15 C4 0.1621 -0.6918 -0.0778 C.ar 1 UNK 0.0302 16 C5 -0.4489 -1.8524 0.4303 C.ar 1 UNK 0.0070 17 C6 3.2687 1.0127 -0.7675 C.3 1 UNK 0.1655 18 C7 3.7715 3.1398 0.4871 C.3 1 UNK 0.0093 19 C8 3.3106 2.5399 -0.8463 C.3 1 UNK 0.0439 20 C9 5.0940 2.4978 0.9291 C.3 1 UNK 0.1234 21 C10 4.9473 0.9691 0.9484 C.3 1 UNK 0.0900 22 C11 -0.6402 0.4192 -0.3942 C.ar 1 UNK 0.1345 23 C12 1.7598 -3.5879 -1.2397 C.2 1 UNK 0.1620 24 C13 -1.8353 -1.8632 0.6599 C.ar 1 UNK 0.1322 25 C14 -2.0225 0.3956 -0.1722 C.ar 1 UNK 0.0783 26 C15 -2.6193 -0.7442 0.3593 C.ar 1 UNK 0.0782 27 C16 6.2569 0.2650 1.2870 C.3 1 UNK -0.0359 28 C17 3.0977 -3.6561 -1.9251 C.3 1 UNK -0.0032 29 C18 -2.8369 1.5823 -0.5063 C.2 1 UNK 0.1981 30 C19 -4.0757 -0.7845 0.6044 C.2 1 UNK 0.1981 31 C20 -4.2934 1.5438 -0.2631 C.ar 1 UNK 0.0332 32 C21 -4.8911 0.4016 0.2734 C.ar 1 UNK 0.0332 33 C22 -5.0769 2.6617 -0.5736 C.ar 1 UNK -0.0502 34 C23 -6.2725 0.3771 0.4995 C.ar 1 UNK -0.0502 35 C24 -6.4531 2.6330 -0.3466 C.ar 1 UNK -0.0610 36 C25 -7.0497 1.4931 0.1887 C.ar 1 UNK -0.0610 37 H 2.5919 -3.8583 1.8134 H 1 UNK 0.2108 38 H1 6.2421 3.8116 0.0011 H 1 UNK 0.2102 39 H2 0.8776 1.5221 -1.1091 H 1 UNK 0.2922 40 H3 -1.8533 -3.7349 1.3855 H 1 UNK 0.2922 41 H4 3.0118 4.9902 0.0751 H 1 UNK 0.1998 42 H5 4.6197 4.8123 -0.3218 H 1 UNK 0.1998 43 H6 4.1693 4.9824 1.2728 H 1 UNK 0.1998 44 H7 1.7482 -0.7736 -1.4173 H 1 UNK 0.0649 45 H8 2.5214 -1.5274 1.3712 H 1 UNK 0.0326 46 H9 3.3941 -1.8233 -0.1370 H 1 UNK 0.0326 47 H10 0.4323 -3.1354 1.8502 H 1 UNK 0.0347 48 H11 -0.1810 -3.9210 0.3728 H 1 UNK 0.0347 49 H12 3.0973 0.6130 -1.7451 H 1 UNK 0.0912 50 H13 3.0357 2.9327 1.2359 H 1 UNK 0.0878 51 H14 2.3321 2.9065 -1.0767 H 1 UNK 0.0370 52 H15 4.0039 2.8257 -1.6096 H 1 UNK 0.0370 53 H16 5.3354 2.8554 1.9083 H 1 UNK 0.0676 54 H17 4.2205 0.7531 1.7033 H 1 UNK 0.0622 55 H18 6.9836 0.4811 0.5320 H 1 UNK 0.0255 56 H19 6.0926 -0.7914 1.3320 H 1 UNK 0.0255 57 H20 6.6133 0.6112 2.2346 H 1 UNK 0.0255 58 H21 2.9670 -4.0033 -2.9287 H 1 UNK 0.0307 59 H22 3.7363 -4.3311 -1.3945 H 1 UNK 0.0307 60 H23 3.5412 -2.6824 -1.9394 H 1 UNK 0.0307 61 H24 -4.6366 3.5066 -0.9702 H 1 UNK 0.0625 62 H25 -6.7157 -0.4663 0.8960 H 1 UNK 0.0625 63 H26 -7.0303 3.4573 -0.5755 H 1 UNK 0.0618 64 H27 -8.0680 1.4745 0.3555 H 1 UNK 0.0618 @BOND 1 1 11 1 2 1 17 1 3 2 17 1 4 2 21 1 5 3 12 1 6 4 20 1 7 5 22 1 8 6 24 1 9 7 23 2 10 8 29 2 11 9 30 2 12 10 18 1 13 11 13 1 14 11 15 1 15 12 13 1 16 12 14 1 17 12 23 1 18 14 16 1 19 15 16 ar 20 15 22 ar 21 16 24 ar 22 17 19 1 23 18 19 1 24 18 20 1 25 20 21 1 26 21 27 1 27 22 25 ar 28 23 28 1 29 24 26 ar 30 25 26 ar 31 25 29 1 32 26 30 1 33 29 31 1 34 30 32 1 35 31 32 ar 36 31 33 ar 37 32 34 ar 38 33 35 ar 39 34 36 ar 40 35 36 ar 41 3 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 10 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 17 49 1 54 18 50 1 55 19 51 1 56 19 52 1 57 20 53 1 58 21 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 28 60 1 65 33 61 1 66 34 62 1 67 35 63 1 68 36 64 1 @MOLECULE FDBD01024 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.0821 -0.5194 0.6697 Cl 1 UNK -0.0835 2 S -1.3249 1.7255 0.0783 S.O2 1 UNK -0.0073 3 O -1.7200 2.7217 -0.8997 O.2 1 UNK -0.1722 4 O1 -0.4271 2.0749 1.1634 O.2 1 UNK -0.1722 5 O2 -2.8942 -2.4030 0.4222 O.2 1 UNK -0.2755 6 N -1.5209 -0.9384 -0.7511 N.am 1 UNK -0.2790 7 C -0.7023 0.2903 -0.8068 C.3 1 UNK 0.1693 8 C1 -2.8077 1.0981 0.8194 C.3 1 UNK 0.0764 9 C2 -2.5423 -0.2707 1.4030 C.3 1 UNK 0.0436 10 C3 0.7531 0.0877 -0.4343 C.ar 1 UNK -0.0057 11 C4 -2.3444 -1.3038 0.3150 C.2 1 UNK 0.2185 12 C5 -1.3418 -1.8773 -1.8562 C.3 1 UNK 0.0052 13 C6 1.7354 0.8972 -1.0020 C.ar 1 UNK -0.0538 14 C7 1.1058 -0.9089 0.4741 C.ar 1 UNK -0.0538 15 C8 3.0747 0.7096 -0.6600 C.ar 1 UNK -0.0430 16 C9 2.4450 -1.0963 0.8161 C.ar 1 UNK -0.0430 17 C10 3.4295 -0.2872 0.2490 C.ar 1 UNK 0.0410 18 H -0.7825 0.5146 -1.8500 H 1 UNK 0.0797 19 H1 -3.5743 1.0260 0.0764 H 1 UNK 0.0505 20 H2 -3.1244 1.7610 1.5973 H 1 UNK 0.0505 21 H3 -3.3755 -0.5585 2.0094 H 1 UNK 0.0374 22 H4 -1.6476 -0.2207 1.9878 H 1 UNK 0.0374 23 H5 -0.6869 -1.4487 -2.5858 H 1 UNK 0.0429 24 H6 -2.2904 -2.0838 -2.3060 H 1 UNK 0.0429 25 H7 -0.9170 -2.7869 -1.4861 H 1 UNK 0.0429 26 H8 1.4723 1.6344 -1.6745 H 1 UNK 0.0622 27 H9 0.3770 -1.5074 0.8931 H 1 UNK 0.0622 28 H10 3.8031 1.3083 -1.0795 H 1 UNK 0.0632 29 H11 2.7074 -1.8336 1.4888 H 1 UNK 0.0632 @BOND 1 1 17 1 2 2 3 2 3 2 4 2 4 2 7 1 5 2 8 1 6 5 11 2 7 6 7 1 8 6 11 am 9 6 12 1 10 7 10 1 11 8 9 1 12 9 11 1 13 10 13 ar 14 10 14 ar 15 13 15 ar 16 14 16 ar 17 15 17 ar 18 16 17 ar 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @MOLECULE FDBD01025 52 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9446 4.4538 0.3226 O.3 1 UNK -0.4640 2 O1 4.3922 1.8571 -0.4672 O.3 1 UNK -0.3868 3 O2 -1.0186 3.5099 1.0633 O.2 1 UNK -0.2505 4 O3 2.2046 -3.8364 0.7736 O.3 1 UNK -0.4526 5 O4 4.1908 -3.2599 -0.4607 O.3 1 UNK -0.4526 6 O5 -2.8646 -0.6262 -2.5437 O.3 1 UNK -0.4913 7 O6 -4.1080 -0.3271 2.0716 O.3 1 UNK -0.4913 8 O7 -4.7725 -0.9023 -0.5547 O.3 1 UNK -0.4885 9 C 2.1686 2.5078 0.1211 C.3 1 UNK 0.0372 10 C1 0.7048 2.1431 -0.0012 C.3 1 UNK 0.0757 11 C2 0.4436 0.8241 0.7383 C.3 1 UNK 0.0233 12 C3 3.0189 1.5539 -0.6975 C.3 1 UNK 0.0872 13 C4 1.5086 -0.2321 0.3896 C.ar 1 UNK -0.0299 14 C5 2.1546 3.9609 -0.2818 C.3 1 UNK 0.0987 15 C6 2.7185 0.1160 -0.2926 C.ar 1 UNK -0.0113 16 C7 0.0821 3.4042 0.5479 C.2 1 UNK 0.3116 17 C8 -0.9433 0.3647 0.3945 C.ar 1 UNK -0.0320 18 C9 1.3098 -1.5667 0.7999 C.ar 1 UNK -0.0120 19 C10 3.6485 -0.8872 -0.6271 C.ar 1 UNK -0.0102 20 C11 2.2593 -2.5109 0.4691 C.ar 1 UNK 0.1665 21 C12 3.3915 -2.1825 -0.2320 C.ar 1 UNK 0.1666 22 C13 -1.8924 0.2294 1.4011 C.ar 1 UNK -0.0123 23 C14 -1.2652 0.0783 -0.9271 C.ar 1 UNK -0.0123 24 C15 -2.5541 -0.3491 -1.2465 C.ar 1 UNK 0.1654 25 C16 -3.1812 -0.1981 1.0816 C.ar 1 UNK 0.1654 26 C17 -3.5119 -0.4874 -0.2422 C.ar 1 UNK 0.2035 27 C18 3.4318 -4.3056 0.1792 C.3 1 UNK 0.2332 28 C19 -3.3678 0.4494 -3.3336 C.3 1 UNK 0.0790 29 C20 -4.1940 -1.5958 2.7177 C.3 1 UNK 0.0790 30 C21 -4.8991 -2.1854 -1.1631 C.3 1 UNK 0.0791 31 H 4.5691 2.7742 -0.7290 H 1 UNK 0.2102 32 H1 2.6208 2.4056 1.0854 H 1 UNK 0.0370 33 H2 0.3038 1.9172 -0.9672 H 1 UNK 0.0427 34 H3 0.5138 0.9734 1.7955 H 1 UNK 0.0405 35 H4 2.7969 1.6641 -1.7384 H 1 UNK 0.0648 36 H5 3.0121 4.4741 0.1006 H 1 UNK 0.0701 37 H6 2.1849 4.1045 -1.3417 H 1 UNK 0.0701 38 H7 0.4697 -1.8318 1.3375 H 1 UNK 0.0658 39 H8 4.5040 -0.6575 -1.1566 H 1 UNK 0.0659 40 H9 -1.6448 0.4441 2.3797 H 1 UNK 0.0658 41 H10 -0.5544 0.1813 -1.6681 H 1 UNK 0.0658 42 H11 3.1925 -5.0484 -0.5528 H 1 UNK 0.1166 43 H12 4.0369 -4.6989 0.9692 H 1 UNK 0.1166 44 H13 -3.5702 0.1000 -4.3245 H 1 UNK 0.0660 45 H14 -2.6406 1.2333 -3.3734 H 1 UNK 0.0660 46 H15 -4.2701 0.8219 -2.8955 H 1 UNK 0.0660 47 H16 -4.9550 -1.5625 3.4692 H 1 UNK 0.0660 48 H17 -3.2538 -1.8290 3.1722 H 1 UNK 0.0660 49 H18 -4.4377 -2.3476 1.9964 H 1 UNK 0.0660 50 H19 -5.9319 -2.3885 -1.3555 H 1 UNK 0.0660 51 H20 -4.5052 -2.9322 -0.5059 H 1 UNK 0.0660 52 H21 -4.3553 -2.1984 -2.0845 H 1 UNK 0.0660 @BOND 1 1 14 1 2 1 16 1 3 2 12 1 4 3 16 2 5 4 20 1 6 4 27 1 7 5 21 1 8 5 27 1 9 6 24 1 10 6 28 1 11 7 25 1 12 7 29 1 13 8 26 1 14 8 30 1 15 9 10 1 16 9 12 1 17 9 14 1 18 10 11 1 19 10 16 1 20 11 13 1 21 11 17 1 22 12 15 1 23 13 15 ar 24 13 18 ar 25 15 19 ar 26 17 22 ar 27 17 23 ar 28 18 20 ar 29 19 21 ar 30 20 21 ar 31 22 25 ar 32 23 24 ar 33 24 26 ar 34 25 26 ar 35 2 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 12 35 1 40 14 36 1 41 14 37 1 42 18 38 1 43 19 39 1 44 22 40 1 45 23 41 1 46 27 42 1 47 27 43 1 48 28 44 1 49 28 45 1 50 28 46 1 51 29 47 1 52 29 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 30 52 1 @MOLECULE FDBD01026 104 109 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4489 3.1449 -0.9721 O.3 1 UNK -0.3753 2 O1 -1.8332 0.6904 -0.5635 O.3 1 UNK -0.4556 3 O2 3.6931 3.1730 -0.6850 O.3 1 UNK -0.4677 4 O3 1.8871 3.8823 0.5688 O.2 1 UNK -0.2504 5 O4 -2.6672 -0.1586 -2.5437 O.2 1 UNK -0.2456 6 O5 10.5167 0.1074 0.3630 O.3 1 UNK -0.3796 7 O6 -9.7264 -1.9952 -0.9981 O.3 1 UNK -0.3771 8 O7 -8.2612 1.1666 2.2872 O.3 1 UNK -0.3771 9 O8 -10.2412 -0.4744 1.2587 O.3 1 UNK -0.3746 10 N 2.5917 -2.1129 0.3369 N.4 1 UNK 0.2416 11 N1 5.6731 -0.0643 1.0194 N.4 1 UNK 0.2358 12 C 2.4198 0.6670 -0.6661 C.3 1 UNK -0.0125 13 C1 1.6652 -0.4941 -1.3425 C.3 1 UNK 0.0065 14 C2 2.6362 0.3500 0.8272 C.3 1 UNK -0.0003 15 C3 1.6806 1.9978 -0.9211 C.3 1 UNK 0.0894 16 C4 3.2912 -1.0205 1.0686 C.3 1 UNK 0.0234 17 C5 2.3945 -1.8223 -1.0917 C.3 1 UNK -0.0281 18 C6 0.1960 -0.5561 -0.8973 C.3 1 UNK -0.0052 19 C7 0.2048 1.9598 -0.5047 C.3 1 UNK 0.1083 20 C8 -0.5257 0.7690 -1.1321 C.3 1 UNK 0.1306 21 C9 4.7693 -1.0659 0.8039 C.3 1 UNK 0.0249 22 C10 3.2834 -3.4116 0.5301 C.3 1 UNK -0.0309 23 C11 5.4564 -2.1777 0.3595 C.3 1 UNK 0.0200 24 C12 4.7512 -3.4504 0.0360 C.3 1 UNK -0.0039 25 C13 2.4028 3.1295 -0.2463 C.2 1 UNK 0.3129 26 C14 6.8312 -1.8296 0.2705 C.3 1 UNK 0.0105 27 C15 6.9395 -0.4993 0.6892 C.3 1 UNK -0.0164 28 C16 -1.6463 3.3855 -0.2530 C.3 1 UNK 0.0370 29 C17 7.9987 -2.5125 -0.1250 C.3 1 UNK -0.0423 30 C18 -2.8045 0.2071 -1.3871 C.2 1 UNK 0.3320 31 C19 8.1627 0.1794 0.7327 C.3 1 UNK 0.0168 32 C20 9.2278 -1.8444 -0.0875 C.3 1 UNK -0.0260 33 C21 9.3061 -0.5191 0.3350 C.3 1 UNK 0.0634 34 C22 4.5001 4.2109 -0.1198 C.3 1 UNK 0.0817 35 C23 -4.0766 0.2018 -0.6297 C.2 1 UNK 0.0189 36 C24 -5.1973 -0.2325 -1.2237 C.2 1 UNK -0.0740 37 C25 10.5338 1.4629 0.8045 C.3 1 UNK 0.0368 38 C26 -6.5182 -0.2956 -0.5737 C.3 1 UNK -0.0175 39 C27 -6.7740 0.4720 0.5625 C.3 1 UNK -0.0177 40 C28 -7.5131 -1.1231 -1.0946 C.3 1 UNK -0.0177 41 C29 -8.7636 -1.1830 -0.4794 C.3 1 UNK 0.0873 42 C30 -8.0245 0.4122 1.1777 C.3 1 UNK 0.0873 43 C31 -9.0191 -0.4153 0.6568 C.3 1 UNK 0.1104 44 C32 -9.7770 -3.3342 -0.5095 C.3 1 UNK 0.0369 45 C33 -7.9661 0.5726 3.5498 C.3 1 UNK 0.0369 46 C34 -11.2289 0.4504 0.8095 C.3 1 UNK 0.0370 47 H 1.6586 -2.1780 0.7438 H 1 UNK 0.2038 48 H1 5.6530 0.2041 2.0032 H 1 UNK 0.2021 49 H2 5.4307 0.7388 0.4392 H 1 UNK 0.2021 50 H3 3.3936 0.7808 -1.0946 H 1 UNK 0.0316 51 H4 1.6555 -0.3147 -2.3973 H 1 UNK 0.0357 52 H5 1.6858 0.3637 1.3186 H 1 UNK 0.0325 53 H6 3.3014 1.0925 1.2160 H 1 UNK 0.0325 54 H7 1.6837 2.1576 -1.9791 H 1 UNK 0.0443 55 H8 3.1785 -1.1829 2.1202 H 1 UNK 0.0908 56 H9 1.8183 -2.6137 -1.5236 H 1 UNK 0.0817 57 H10 3.3640 -1.7424 -1.5373 H 1 UNK 0.0817 58 H11 0.1602 -0.7895 0.1463 H 1 UNK 0.0306 59 H12 -0.2952 -1.3090 -1.4776 H 1 UNK 0.0306 60 H13 0.1745 1.8806 0.5619 H 1 UNK 0.0641 61 H14 -0.5631 0.9287 -2.1895 H 1 UNK 0.0760 62 H15 3.7311 -0.8171 0.7328 H 1 UNK 0.0910 63 H16 2.7347 -4.1621 0.0004 H 1 UNK 0.0815 64 H17 3.3186 -3.5779 1.5865 H 1 UNK 0.0815 65 H18 5.4742 -3.2236 0.1346 H 1 UNK 0.0364 66 H19 4.7600 -3.5959 -1.0240 H 1 UNK 0.0322 67 H20 5.2560 -4.2551 0.5285 H 1 UNK 0.0322 68 H21 7.1015 -2.8015 -0.0863 H 1 UNK 0.0360 69 H22 7.6045 0.3240 0.8467 H 1 UNK 0.0854 70 H23 -2.1119 4.2750 -0.6230 H 1 UNK 0.0524 71 H24 -1.4202 3.5068 0.7858 H 1 UNK 0.0524 72 H25 -2.3107 2.5563 -0.3789 H 1 UNK 0.0524 73 H26 7.8471 -2.8312 -1.1351 H 1 UNK 0.0271 74 H27 8.1050 -3.2812 0.6117 H 1 UNK 0.0271 75 H28 8.3168 0.4965 1.7429 H 1 UNK 0.0345 76 H29 8.0620 0.9661 0.0144 H 1 UNK 0.0345 77 H30 9.6204 -1.8713 -1.0825 H 1 UNK 0.0290 78 H31 9.7606 -2.3696 0.6774 H 1 UNK 0.0290 79 H32 8.3901 -1.0583 0.2121 H 1 UNK 0.0598 80 H33 5.4877 4.1570 -0.5280 H 1 UNK 0.0661 81 H34 4.5459 4.0887 0.9422 H 1 UNK 0.0661 82 H35 4.0700 5.1630 -0.3510 H 1 UNK 0.0661 83 H36 -4.1005 0.5300 0.3484 H 1 UNK 0.0686 84 H37 -5.1301 -0.5445 -2.2051 H 1 UNK 0.0577 85 H38 11.5372 1.8337 0.7791 H 1 UNK 0.0524 86 H39 10.1589 1.5168 1.8052 H 1 UNK 0.0524 87 H40 9.9181 2.0555 0.1606 H 1 UNK 0.0524 88 H41 -5.5455 0.1060 -0.7671 H 1 UNK 0.0345 89 H42 -6.6135 1.4936 0.2876 H 1 UNK 0.0297 90 H43 -6.1186 0.0512 1.2962 H 1 UNK 0.0297 91 H44 -7.1197 -2.1182 -1.0922 H 1 UNK 0.0297 92 H45 -7.7277 -0.6812 -2.0451 H 1 UNK 0.0297 93 H46 -9.4502 -0.8776 0.2823 H 1 UNK 0.0623 94 H47 -9.0366 0.0652 1.1914 H 1 UNK 0.0623 95 H48 -9.0659 0.4424 0.0188 H 1 UNK 0.0648 96 H49 -10.5718 -3.8612 -0.9948 H 1 UNK 0.0524 97 H50 -9.9495 -3.3223 0.5464 H 1 UNK 0.0524 98 H51 -8.8477 -3.8237 -0.7136 H 1 UNK 0.0524 99 H52 -8.1955 1.2654 4.3323 H 1 UNK 0.0524 100 H53 -6.9273 0.3195 3.5908 H 1 UNK 0.0524 101 H54 -8.5541 -0.3127 3.6736 H 1 UNK 0.0524 102 H55 -12.1347 0.2995 1.3587 H 1 UNK 0.0524 103 H56 -11.4139 0.2962 -0.2330 H 1 UNK 0.0524 104 H57 -10.8793 1.4495 0.9658 H 1 UNK 0.0524 @BOND 1 1 19 1 2 1 28 1 3 2 20 1 4 2 30 1 5 3 25 1 6 3 34 1 7 4 25 2 8 5 30 2 9 6 33 1 10 6 37 1 11 7 41 1 12 7 44 1 13 8 42 1 14 8 45 1 15 9 43 1 16 9 46 1 17 10 16 1 18 10 17 1 19 10 22 1 20 11 21 1 21 11 27 1 22 12 13 1 23 12 14 1 24 12 15 1 25 13 17 1 26 13 18 1 27 14 16 1 28 15 19 1 29 15 25 1 30 16 21 1 31 18 20 1 32 19 20 1 33 21 23 1 34 22 24 1 35 23 24 1 36 23 26 1 37 26 27 1 38 26 29 1 39 27 31 1 40 29 32 1 41 30 35 1 42 31 33 1 43 32 33 1 44 35 36 2 45 36 38 1 46 38 39 1 47 38 40 1 48 39 42 1 49 40 41 1 50 41 43 1 51 42 43 1 52 10 47 1 53 11 48 1 54 11 49 1 55 12 50 1 56 13 51 1 57 14 52 1 58 14 53 1 59 15 54 1 60 16 55 1 61 17 56 1 62 17 57 1 63 18 58 1 64 18 59 1 65 19 60 1 66 20 61 1 67 21 62 1 68 22 63 1 69 22 64 1 70 23 65 1 71 24 66 1 72 24 67 1 73 26 68 1 74 27 69 1 75 28 70 1 76 28 71 1 77 28 72 1 78 29 73 1 79 29 74 1 80 31 75 1 81 31 76 1 82 32 77 1 83 32 78 1 84 33 79 1 85 34 80 1 86 34 81 1 87 34 82 1 88 35 83 1 89 36 84 1 90 37 85 1 91 37 86 1 92 37 87 1 93 38 88 1 94 39 89 1 95 39 90 1 96 40 91 1 97 40 92 1 98 41 93 1 99 42 94 1 100 43 95 1 101 44 96 1 102 44 97 1 103 44 98 1 104 45 99 1 105 45 100 1 106 45 101 1 107 46 102 1 108 46 103 1 109 46 104 1 @MOLECULE FDBD01027 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.2988 3.7376 0.2524 Cl 1 UNK -0.1241 2 Cl1 4.9997 0.8072 0.2413 Cl 1 UNK -0.1241 3 P -0.1732 -0.3019 -0.6917 P.3 1 UNK 0.3458 4 O 0.0199 -1.8851 -1.0364 O.3 1 UNK -0.3053 5 O1 -0.1477 0.5011 -1.9706 O.2 1 UNK -0.2542 6 N -1.6131 -0.2295 0.1493 N.3 1 UNK -0.2178 7 N1 1.0488 0.0763 0.3696 N.3 1 UNK -0.2314 8 C -1.8694 -1.2792 1.1438 C.3 1 UNK 0.0105 9 C1 -1.6414 -2.6678 0.5372 C.3 1 UNK -0.0156 10 C2 -0.2289 -2.8385 -0.0097 C.3 1 UNK 0.0584 11 C3 -2.0409 1.0693 0.6662 C.3 1 UNK 0.0218 12 C4 2.4132 0.0806 -0.1329 C.3 1 UNK 0.0188 13 C5 -1.7984 2.1496 -0.3765 C.3 1 UNK 0.0358 14 C6 3.3303 0.7805 0.8581 C.3 1 UNK 0.0356 15 H 1.0086 -0.6003 1.1318 H 1 UNK 0.1326 16 H1 -2.8825 -1.2048 1.4798 H 1 UNK 0.0432 17 H2 -1.1954 -1.1475 1.9643 H 1 UNK 0.0432 18 H3 -2.3388 -2.8127 -0.2613 H 1 UNK 0.0300 19 H4 -1.7796 -3.3900 1.3146 H 1 UNK 0.0300 20 H5 0.4762 -2.6967 0.7825 H 1 UNK 0.0565 21 H6 -0.1289 -3.8231 -0.4164 H 1 UNK 0.0565 22 H7 -1.4846 1.2993 1.5508 H 1 UNK 0.0443 23 H8 -3.0855 1.0297 0.8945 H 1 UNK 0.0443 24 H9 2.4441 0.5966 -1.0697 H 1 UNK 0.0441 25 H10 2.7425 -0.9290 -0.2636 H 1 UNK 0.0441 26 H11 -0.7567 2.1783 -0.6195 H 1 UNK 0.0442 27 H12 -2.3724 1.9247 -1.2510 H 1 UNK 0.0442 28 H13 2.9917 1.7850 1.0039 H 1 UNK 0.0442 29 H14 3.3105 0.2489 1.7865 H 1 UNK 0.0442 @BOND 1 1 13 1 2 2 14 1 3 3 4 1 4 3 5 2 5 3 6 1 6 3 7 1 7 4 10 1 8 6 8 1 9 6 11 1 10 7 12 1 11 8 9 1 12 9 10 1 13 11 13 1 14 12 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBD01028 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0142 -0.0693 0.3275 O.3 1 UNK -0.4885 2 O1 4.7310 2.0675 0.7942 O.3 1 UNK -0.3831 3 O2 0.6801 -0.1078 1.6262 O.2 1 UNK -0.2919 4 N 1.3915 2.9365 -0.5482 N.4 1 UNK 0.2289 5 C 3.7209 2.1606 -0.2145 C.3 1 UNK 0.1285 6 C1 2.4915 2.8331 0.4009 C.3 1 UNK -0.0038 7 C2 3.4388 0.7589 -0.7507 C.3 1 UNK 0.1204 8 C3 0.2168 3.5280 0.0781 C.3 1 UNK -0.0338 9 C4 -1.0914 -1.2845 0.4917 C.3 1 UNK 0.0146 10 C5 -1.9549 -0.0229 0.5605 C.3 1 UNK -0.0207 11 C6 -0.9297 3.6190 -0.9258 C.3 1 UNK -0.0154 12 C7 1.4237 -1.8713 0.2598 C.ar 1 UNK 0.0590 13 C8 2.7020 -1.3667 0.0207 C.ar 1 UNK 0.1311 14 C9 0.3857 -1.0323 0.8425 C.2 1 UNK 0.1670 15 C10 -3.3937 -0.3132 0.2195 C.ar 1 UNK -0.0469 16 C11 1.1254 -3.1956 -0.0612 C.ar 1 UNK -0.0477 17 C12 3.6819 -2.1866 -0.5393 C.ar 1 UNK -0.0192 18 C13 -2.1630 4.2536 -0.3018 C.3 1 UNK -0.0605 19 C14 2.1053 -4.0151 -0.6214 C.ar 1 UNK -0.0609 20 C15 -3.8283 -0.2264 -1.1032 C.ar 1 UNK -0.0586 21 C16 -4.2911 -0.6695 1.2263 C.ar 1 UNK -0.0586 22 C17 3.3834 -3.5107 -0.8605 C.ar 1 UNK -0.0583 23 C18 -5.1600 -0.4954 -1.4191 C.ar 1 UNK -0.0615 24 C19 -5.6229 -0.9386 0.9103 C.ar 1 UNK -0.0615 25 C20 -6.0572 -0.8515 -0.4124 C.ar 1 UNK -0.0617 26 H 4.9207 2.9520 1.1444 H 1 UNK 0.2102 27 H1 1.1549 2.0042 -0.8877 H 1 UNK 0.2014 28 H2 1.6838 3.5343 -1.3212 H 1 UNK 0.2014 29 H3 4.0309 2.7584 -1.0460 H 1 UNK 0.0681 30 H4 2.1681 2.2570 1.2426 H 1 UNK 0.0840 31 H5 2.7694 3.8243 0.6928 H 1 UNK 0.0840 32 H6 2.6691 0.8060 -1.4924 H 1 UNK 0.0725 33 H7 4.3253 0.3539 -1.1924 H 1 UNK 0.0725 34 H8 0.4595 4.5101 0.4267 H 1 UNK 0.0814 35 H9 -0.0872 2.9124 0.8988 H 1 UNK 0.0814 36 H10 -1.1420 -1.6766 -0.5026 H 1 UNK 0.0348 37 H11 -1.4760 -1.9712 1.2165 H 1 UNK 0.0348 38 H12 -1.5727 0.6971 -0.1326 H 1 UNK 0.0317 39 H13 -1.9185 0.3521 1.5620 H 1 UNK 0.0317 40 H14 -1.1772 2.6339 -1.2622 H 1 UNK 0.0314 41 H15 -0.6133 4.2308 -1.7446 H 1 UNK 0.0314 42 H16 0.1797 -3.5690 0.1158 H 1 UNK 0.0626 43 H17 4.6277 -1.8134 -0.7159 H 1 UNK 0.0654 44 H18 -2.4949 3.6548 0.5205 H 1 UNK 0.0232 45 H19 -2.9408 4.3167 -1.0339 H 1 UNK 0.0232 46 H20 -1.9210 5.2358 0.0470 H 1 UNK 0.0232 47 H21 1.8845 -4.9948 -0.8590 H 1 UNK 0.0618 48 H22 -3.1644 0.0369 -1.8481 H 1 UNK 0.0620 49 H23 -3.9698 -0.7340 2.2049 H 1 UNK 0.0620 50 H24 4.1083 -4.1171 -1.2751 H 1 UNK 0.0619 51 H25 -5.4814 -0.4309 -2.3977 H 1 UNK 0.0618 52 H26 -6.2869 -1.2021 1.6551 H 1 UNK 0.0618 53 H27 -7.0425 -1.0506 -0.6461 H 1 UNK 0.0618 @BOND 1 1 7 1 2 1 13 1 3 2 5 1 4 3 14 2 5 4 6 1 6 4 8 1 7 5 6 1 8 5 7 1 9 8 11 1 10 9 10 1 11 9 14 1 12 10 15 1 13 11 18 1 14 12 13 ar 15 12 14 1 16 12 16 ar 17 13 17 ar 18 15 20 ar 19 15 21 ar 20 16 19 ar 21 17 22 ar 22 19 22 ar 23 20 23 ar 24 21 24 ar 25 23 25 ar 26 24 25 ar 27 2 26 1 28 4 27 1 29 4 28 1 30 5 29 1 31 6 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 10 39 1 41 11 40 1 42 11 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 21 49 1 51 22 50 1 52 23 51 1 53 24 52 1 54 25 53 1 @MOLECULE FDBD01029 46 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3481 -0.0431 -1.4754 O.3 1 UNK -0.4764 2 O1 1.0921 2.6455 -0.1296 O.3 1 UNK -0.3819 3 O2 -3.6117 1.9732 -0.1866 O.2 1 UNK -0.2934 4 O3 -3.6888 -2.5505 -0.8043 O.3 1 UNK -0.5033 5 N 2.6104 0.3444 0.0358 N.4 1 UNK 0.2425 6 C -0.2097 0.6516 -0.5852 C.3 1 UNK 0.0820 7 C1 0.4832 1.5008 0.4907 C.3 1 UNK 0.1226 8 C2 1.6095 0.6012 1.1041 C.3 1 UNK 0.0139 9 C3 -1.5552 1.1417 -1.1443 C.3 1 UNK 0.1704 10 C4 0.8033 0.2982 -1.6997 C.3 1 UNK 0.0040 11 C5 -0.7182 -0.6102 0.0221 C.ar 1 UNK 0.0146 12 C6 -0.5179 2.0544 1.5203 C.3 1 UNK -0.0109 13 C7 1.0363 -0.6938 1.7816 C.3 1 UNK 0.0187 14 C8 2.0809 -0.3545 -1.1396 C.3 1 UNK -0.0302 15 C9 -0.1438 -1.3032 1.0706 C.ar 1 UNK -0.0343 16 C10 -1.6307 2.8400 0.8283 C.3 1 UNK 0.0124 17 C11 -2.3803 1.9644 -0.1502 C.2 1 UNK 0.1745 18 C12 -1.9039 -0.9850 -0.5767 C.ar 1 UNK 0.1669 19 C13 3.8375 -0.2778 0.5209 C.3 1 UNK -0.0129 20 C14 -0.7726 -2.4861 1.4592 C.ar 1 UNK -0.0544 21 C15 -2.5321 -2.1555 -0.2190 C.ar 1 UNK 0.1588 22 C16 -1.9478 -2.9157 0.8047 C.ar 1 UNK -0.0162 23 C17 4.9109 -0.2685 -0.5237 C.2 1 UNK -0.0465 24 C18 5.4967 -1.3713 -1.0038 C.2 1 UNK -0.0977 25 H 1.7363 2.3500 -0.7919 H 1 UNK 0.2105 26 H1 -4.0687 -2.0335 -1.4872 H 1 UNK 0.2923 27 H2 2.8583 1.2806 -0.2844 H 1 UNK 0.2041 28 H3 2.0981 1.1050 1.9118 H 1 UNK 0.0883 29 H4 -1.3367 1.7711 -1.9816 H 1 UNK 0.0824 30 H5 1.0730 1.1951 -2.2171 H 1 UNK 0.0328 31 H6 0.3362 -0.4053 -2.3569 H 1 UNK 0.0328 32 H7 -0.0017 2.7012 2.1986 H 1 UNK 0.0299 33 H8 -0.9557 1.2332 2.0483 H 1 UNK 0.0299 34 H9 0.7336 -0.4438 2.7770 H 1 UNK 0.0369 35 H10 1.8184 -1.4234 1.7518 H 1 UNK 0.0369 36 H11 1.8562 -1.3637 -0.8642 H 1 UNK 0.0815 37 H12 2.8275 -0.3074 -1.9046 H 1 UNK 0.0815 38 H13 -1.2009 3.6661 0.3013 H 1 UNK 0.0344 39 H14 -2.3172 3.1877 1.5717 H 1 UNK 0.0344 40 H15 3.6284 -1.2908 0.7948 H 1 UNK 0.0861 41 H16 4.1859 0.2819 1.3637 H 1 UNK 0.0861 42 H17 -0.3774 -3.0496 2.2281 H 1 UNK 0.0622 43 H18 -2.3856 -3.8071 1.0853 H 1 UNK 0.0655 44 H19 5.2172 0.6441 -0.8957 H 1 UNK 0.0619 45 H20 5.2140 -2.2999 -0.6535 H 1 UNK 0.0534 46 H21 6.2313 -1.2933 -1.7245 H 1 UNK 0.0534 @BOND 1 1 9 1 2 1 18 1 3 2 7 1 4 3 17 2 5 4 21 1 6 5 8 1 7 5 14 1 8 5 19 1 9 6 7 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 12 1 15 8 13 1 16 9 17 1 17 10 14 1 18 11 15 ar 19 11 18 ar 20 12 16 1 21 13 15 1 22 15 20 ar 23 16 17 1 24 18 21 ar 25 19 23 1 26 20 22 ar 27 21 22 ar 28 23 24 2 29 2 25 1 30 4 26 1 31 5 27 1 32 8 28 1 33 9 29 1 34 10 30 1 35 10 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 13 35 1 40 14 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 19 40 1 45 19 41 1 46 20 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 24 46 1 @MOLECULE FDBD01030 55 59 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -8.6827 1.2498 1.0792 Cl 1 UNK -0.0833 2 O -2.1701 0.5586 -2.4364 O.2 1 UNK -0.1527 3 O1 6.3422 -2.1028 -0.5826 O.2 1 UNK -0.1527 4 N 0.5403 -2.0595 0.1485 N.4 1 UNK 0.2357 5 N1 -3.2044 -0.1669 -0.4218 N.ar 1 UNK -0.0624 6 N2 -4.3846 1.1418 -1.8465 N.ar 1 UNK -0.0782 7 N3 4.5870 -0.5268 -0.2696 N.ar 1 UNK -0.0653 8 N4 6.7414 0.1735 -0.0815 N.ar 1 UNK -0.0782 9 C -2.1682 -0.9540 0.1990 C.3 1 UNK 0.1740 10 C1 -1.7896 -2.1459 -0.6796 C.3 1 UNK 0.0499 11 C2 -0.9330 -0.1028 0.4949 C.3 1 UNK 0.0499 12 C3 -0.6215 -2.9300 -0.0791 C.3 1 UNK -0.0257 13 C4 0.2061 -0.9546 1.0578 C.3 1 UNK -0.0257 14 C5 1.6639 -2.8337 0.6756 C.3 1 UNK -0.0260 15 C6 2.9249 -1.9787 0.8313 C.3 1 UNK 0.0468 16 C7 -4.4739 0.0434 0.1323 C.ar 1 UNK 0.2804 17 C8 -3.1199 0.5126 -1.6671 C.ar 1 UNK 0.6628 18 C9 3.4225 -1.3459 -0.4668 C.3 1 UNK 0.1592 19 C10 -5.1937 0.8484 -0.7485 C.ar 1 UNK 0.2800 20 C11 -5.0258 -0.4054 1.3141 C.ar 1 UNK 0.0175 21 C12 -6.4892 1.2431 -0.4976 C.ar 1 UNK 0.0343 22 C13 4.5815 0.8463 0.0283 C.ar 1 UNK 0.2801 23 C14 -6.3409 -0.0177 1.5911 C.ar 1 UNK -0.0368 24 C15 5.9388 -0.9731 -0.3437 C.ar 1 UNK 0.6626 25 C16 5.9050 1.2675 0.1418 C.ar 1 UNK 0.2786 26 C17 -7.0645 0.7975 0.6954 C.ar 1 UNK 0.0476 27 C18 3.5291 1.7211 0.2002 C.ar 1 UNK 0.0161 28 C19 6.2431 2.5712 0.4300 C.ar 1 UNK 0.0161 29 C20 3.8472 3.0513 0.4937 C.ar 1 UNK -0.0551 30 C21 5.1892 3.4717 0.6073 C.ar 1 UNK -0.0551 31 H 0.8123 -1.6571 -0.7485 H 1 UNK 0.2033 32 H1 -4.6454 1.6936 -2.6190 H 1 UNK 0.4543 33 H2 7.7255 0.1913 -0.0611 H 1 UNK 0.4543 34 H3 -2.5531 -1.3228 1.1267 H 1 UNK 0.1068 35 H4 -1.5086 -1.7894 -1.6485 H 1 UNK 0.0382 36 H5 -2.6352 -2.7981 -0.7468 H 1 UNK 0.0382 37 H6 -1.1915 0.6502 1.2098 H 1 UNK 0.0382 38 H7 -0.6020 0.3423 -0.4201 H 1 UNK 0.0382 39 H8 -0.9285 -3.3538 0.8542 H 1 UNK 0.0816 40 H9 -0.3395 -3.6991 -0.7675 H 1 UNK 0.0816 41 H10 1.0705 -0.3381 1.1910 H 1 UNK 0.0816 42 H11 -0.1091 -1.3679 1.9931 H 1 UNK 0.0816 43 H12 1.8736 -3.6399 0.0040 H 1 UNK 0.0816 44 H13 1.3896 -3.1985 1.6434 H 1 UNK 0.0816 45 H14 3.7042 -2.5997 1.2211 H 1 UNK 0.0379 46 H15 2.6679 -1.1719 1.4854 H 1 UNK 0.0379 47 H16 3.6649 -2.1261 -1.1578 H 1 UNK 0.1029 48 H17 2.6424 -0.7166 -0.8413 H 1 UNK 0.1029 49 H18 -4.4916 -1.0014 1.9656 H 1 UNK 0.0686 50 H19 -7.0103 1.8396 -1.1592 H 1 UNK 0.0700 51 H20 -6.7894 -0.3333 2.4653 H 1 UNK 0.0634 52 H21 2.5494 1.4079 0.1159 H 1 UNK 0.0685 53 H22 7.2279 2.8689 0.5112 H 1 UNK 0.0685 54 H23 3.0876 3.7366 0.6294 H 1 UNK 0.0620 55 H24 5.3957 4.4592 0.8246 H 1 UNK 0.0620 @BOND 1 1 26 1 2 2 17 2 3 3 24 2 4 4 12 1 5 4 13 1 6 4 14 1 7 5 9 1 8 5 16 ar 9 5 17 ar 10 6 17 ar 11 6 19 ar 12 7 18 1 13 7 22 ar 14 7 24 ar 15 8 24 ar 16 8 25 ar 17 9 10 1 18 9 11 1 19 10 12 1 20 11 13 1 21 14 15 1 22 15 18 1 23 16 19 ar 24 16 20 ar 25 19 21 ar 26 20 23 ar 27 21 26 ar 28 22 25 ar 29 22 27 ar 30 23 26 ar 31 25 28 ar 32 27 29 ar 33 28 30 ar 34 29 30 ar 35 4 31 1 36 6 32 1 37 8 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 15 45 1 50 15 46 1 51 18 47 1 52 18 48 1 53 20 49 1 54 21 50 1 55 23 51 1 56 27 52 1 57 28 53 1 58 29 54 1 59 30 55 1 @MOLECULE FDBD01031 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 F -0.5052 0.0041 1.4359 F 1 UNK -0.2380 2 O 5.0459 -0.8064 0.0684 O.3 1 UNK -0.3883 3 O1 0.3789 -2.3093 -1.1699 O.3 1 UNK -0.3886 4 O2 -5.7099 0.3200 1.1359 O.2 1 UNK -0.2927 5 C 2.6184 -0.4150 -0.0940 C.3 1 UNK 0.0021 6 C1 1.8103 0.8867 0.0768 C.3 1 UNK -0.0270 7 C2 0.4119 0.8246 -0.5585 C.3 1 UNK -0.0000 8 C3 -0.3988 -0.3391 0.0957 C.3 1 UNK 0.1492 9 C4 3.9779 0.0059 0.5529 C.3 1 UNK 0.0690 10 C5 1.8393 -1.5447 0.6094 C.3 1 UNK -0.0155 11 C6 -1.8868 -0.4217 -0.4394 C.3 1 UNK 0.0263 12 C7 0.3846 -1.6858 0.1046 C.3 1 UNK 0.0907 13 C8 2.7791 1.9689 -0.3895 C.3 1 UNK -0.0467 14 C9 4.1632 1.4696 0.0660 C.3 1 UNK -0.0235 15 C10 -0.3202 2.1624 -0.3612 C.3 1 UNK -0.0432 16 C11 2.8682 -0.7949 -1.5830 C.3 1 UNK -0.0566 17 C12 -2.5329 0.9677 -0.3388 C.2 1 UNK -0.0572 18 C13 -1.7389 2.1181 -0.9092 C.3 1 UNK -0.0304 19 C14 -2.6722 -1.4394 0.4400 C.3 1 UNK -0.0339 20 C15 4.0339 -0.0655 2.0843 C.3 1 UNK -0.0356 21 C16 -1.9897 -0.8597 -1.9192 C.3 1 UNK -0.0528 22 C17 -4.1818 -1.3245 0.3018 C.3 1 UNK 0.0107 23 C18 -3.7507 1.1969 0.1801 C.2 1 UNK -0.0194 24 C19 -4.6244 0.0813 0.6110 C.2 1 UNK 0.1561 25 H 5.0494 -0.7912 -0.9015 H 1 UNK 0.2102 26 H1 -0.5350 -2.3961 -1.4833 H 1 UNK 0.2099 27 H2 1.5083 1.0990 1.0811 H 1 UNK 0.0311 28 H3 0.5054 0.6438 -1.6090 H 1 UNK 0.0335 29 H4 1.8168 -1.3399 1.6594 H 1 UNK 0.0297 30 H5 2.3429 -2.4630 0.3903 H 1 UNK 0.0297 31 H6 -0.1384 -2.3079 0.8006 H 1 UNK 0.0625 32 H7 2.5463 2.9077 0.0681 H 1 UNK 0.0269 33 H8 2.7319 2.1293 -1.4464 H 1 UNK 0.0269 34 H9 4.8528 1.5008 -0.7515 H 1 UNK 0.0293 35 H10 4.5543 2.0865 0.8479 H 1 UNK 0.0293 36 H11 0.2229 2.9322 -0.8685 H 1 UNK 0.0272 37 H12 -0.3761 2.3584 0.6892 H 1 UNK 0.0272 38 H13 3.4089 -0.0079 -2.0660 H 1 UNK 0.0236 39 H14 1.9298 -0.9382 -2.0768 H 1 UNK 0.0236 40 H15 3.4376 -1.6996 -1.6296 H 1 UNK 0.0236 41 H16 -1.6946 2.0127 -1.9731 H 1 UNK 0.0310 42 H17 -2.2287 3.0272 -0.6290 H 1 UNK 0.0310 43 H18 -2.4125 -1.2724 1.4645 H 1 UNK 0.0279 44 H19 -2.3999 -2.4188 0.1059 H 1 UNK 0.0279 45 H20 3.9045 -1.0799 2.3990 H 1 UNK 0.0257 46 H21 3.2538 0.5386 2.4983 H 1 UNK 0.0257 47 H22 4.9824 0.2950 2.4237 H 1 UNK 0.0257 48 H23 -1.4534 -0.1675 -2.5342 H 1 UNK 0.0239 49 H24 -3.0178 -0.8775 -2.2152 H 1 UNK 0.0239 50 H25 -1.5691 -1.8371 -2.0319 H 1 UNK 0.0239 51 H26 -4.6521 -2.0017 0.9838 H 1 UNK 0.0345 52 H27 -4.4609 -1.5666 -0.7024 H 1 UNK 0.0345 53 H28 -4.0837 2.1686 0.2803 H 1 UNK 0.0652 @BOND 1 1 8 1 2 2 9 1 3 3 12 1 4 4 24 2 5 5 6 1 6 5 9 1 7 5 10 1 8 5 16 1 9 6 7 1 10 6 13 1 11 7 8 1 12 7 15 1 13 8 11 1 14 8 12 1 15 9 14 1 16 9 20 1 17 10 12 1 18 11 17 1 19 11 19 1 20 11 21 1 21 13 14 1 22 15 18 1 23 17 18 1 24 17 23 2 25 19 22 1 26 22 24 1 27 23 24 1 28 2 25 1 29 3 26 1 30 6 27 1 31 7 28 1 32 10 29 1 33 10 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 @MOLECULE FDBD01032 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.3967 3.4459 -0.4365 S.3 1 UNK -0.1637 2 N 1.5653 -1.4515 -0.2280 N.4 1 UNK 0.2378 3 N1 -4.4146 -0.9214 0.2440 N.4 1 UNK 0.2296 4 C -0.0294 0.4787 -0.4812 C.3 1 UNK 0.0058 5 C1 0.2032 -0.9765 0.1199 C.3 1 UNK -0.0173 6 C2 1.0564 1.4382 0.0243 C.3 1 UNK -0.0364 7 C3 2.4502 0.8773 -0.2662 C.3 1 UNK 0.0087 8 C4 2.5938 -0.5387 0.3022 C.3 1 UNK -0.0280 9 C5 -0.9181 -1.9920 -0.3268 C.3 1 UNK -0.0013 10 C6 -1.4404 0.9684 -0.2001 C.3 1 UNK -0.0247 11 C7 -2.2725 -1.4102 -0.1064 C.3 1 UNK 0.0124 12 C8 -2.4317 -0.0111 -0.0608 C.3 1 UNK 0.0131 13 C9 1.8376 -2.8074 0.2582 C.3 1 UNK -0.0319 14 C10 3.5290 1.7992 0.3018 C.3 1 UNK 0.0011 15 C11 -3.7631 0.2897 0.1564 C.3 1 UNK -0.0190 16 C12 -1.8776 2.2981 -0.1388 C.3 1 UNK -0.0491 17 C13 -3.5192 -1.9590 0.0828 C.3 1 UNK -0.0299 18 C14 3.2001 -3.2848 -0.2383 C.3 1 UNK -0.0153 19 C15 -4.2043 1.6093 0.2421 C.3 1 UNK -0.0094 20 C16 -3.2292 2.6069 0.0854 C.3 1 UNK -0.0477 21 C17 3.4976 -4.6991 0.2352 C.3 1 UNK -0.0605 22 C18 4.7702 4.2402 0.4309 C.3 1 UNK -0.0181 23 H 1.6031 -1.4675 -1.2472 H 1 UNK 0.2036 24 H1 -5.1260 -0.9744 -0.4850 H 1 UNK 0.2016 25 H2 -4.8501 -0.9984 1.1631 H 1 UNK 0.2016 26 H3 0.0599 0.4391 -1.5467 H 1 UNK 0.0358 27 H4 0.1307 -0.9175 1.1858 H 1 UNK 0.0854 28 H5 0.9441 1.5712 1.0801 H 1 UNK 0.0275 29 H6 0.9501 2.3755 -0.4808 H 1 UNK 0.0275 30 H7 2.5769 0.8252 -1.3274 H 1 UNK 0.0361 31 H8 3.5600 -0.9188 0.0435 H 1 UNK 0.0817 32 H9 2.4722 -0.4834 1.3638 H 1 UNK 0.0817 33 H10 -0.8250 -2.8919 0.2445 H 1 UNK 0.0324 34 H11 -0.7983 -2.2006 -1.3694 H 1 UNK 0.0324 35 H12 -0.6511 1.5946 0.1603 H 1 UNK 0.0310 36 H13 -1.7633 -2.3458 -0.2078 H 1 UNK 0.0359 37 H14 -1.4991 0.4867 -0.2265 H 1 UNK 0.0363 38 H15 1.0787 -3.4704 -0.1015 H 1 UNK 0.0814 39 H16 1.8403 -2.7994 1.3282 H 1 UNK 0.0814 40 H17 3.4056 1.8763 1.3619 H 1 UNK 0.0381 41 H18 4.4917 1.3912 0.0745 H 1 UNK 0.0381 42 H19 -4.5660 0.9813 0.3045 H 1 UNK 0.0853 43 H20 -1.6140 2.7481 -1.0731 H 1 UNK 0.0268 44 H21 -1.4037 2.6602 0.7496 H 1 UNK 0.0268 45 H22 -3.7918 -2.5465 -0.7689 H 1 UNK 0.0817 46 H23 -3.5223 -2.5938 0.9442 H 1 UNK 0.0817 47 H24 3.9568 -2.6264 0.1341 H 1 UNK 0.0314 48 H25 3.1888 -3.2828 -1.3082 H 1 UNK 0.0314 49 H26 -4.6519 1.7406 1.2051 H 1 UNK 0.0320 50 H27 -4.8757 1.7376 -0.5811 H 1 UNK 0.0320 51 H28 -3.5420 3.2034 -0.7460 H 1 UNK 0.0267 52 H29 -3.2002 3.0476 1.0600 H 1 UNK 0.0267 53 H30 3.5131 -4.7213 1.3049 H 1 UNK 0.0232 54 H31 4.4500 -5.0085 -0.1418 H 1 UNK 0.0232 55 H32 2.7390 -5.3626 -0.1244 H 1 UNK 0.0232 56 H33 4.8515 5.2587 0.1131 H 1 UNK 0.0340 57 H34 5.6799 3.7232 0.2074 H 1 UNK 0.0340 58 H35 4.5919 4.2088 1.4855 H 1 UNK 0.0340 @BOND 1 1 14 1 2 1 22 1 3 2 5 1 4 2 8 1 5 2 13 1 6 3 15 1 7 3 17 1 8 4 5 1 9 4 6 1 10 4 10 1 11 5 9 1 12 6 7 1 13 7 8 1 14 7 14 1 15 9 11 1 16 10 12 1 17 10 16 1 18 11 12 1 19 11 17 1 20 12 15 1 21 13 18 1 22 15 19 1 23 16 20 1 24 18 21 1 25 19 20 1 26 2 23 1 27 3 24 1 28 3 25 1 29 4 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 22 58 1 @MOLECULE FDBD01033 51 51 0 0 0 SMALL GASTEIGER @ATOM 1 I -5.1740 0.6042 -2.8933 I 1 UNK -0.0435 2 O 7.7010 0.7438 -0.3000 O.3 1 UNK -0.4649 3 O1 6.8912 -0.8864 1.1153 O.2 1 UNK -0.2509 4 C -2.1719 -0.9206 -0.3382 C.3 1 UNK -0.0525 5 C1 -3.3025 -1.7786 0.2441 C.3 1 UNK -0.0464 6 C2 -0.8083 -1.3905 0.1766 C.3 1 UNK -0.0530 7 C3 -4.7189 -1.4339 -0.2693 C.3 1 UNK -0.0177 8 C4 0.3719 -0.5921 -0.3870 C.3 1 UNK -0.0531 9 C5 1.7602 -0.9973 0.1192 C.3 1 UNK -0.0530 10 C6 2.8934 -0.1313 -0.4350 C.3 1 UNK -0.0526 11 C7 -5.1355 -0.0200 0.1105 C.ar 1 UNK -0.0314 12 C8 4.2439 -0.5341 0.1671 C.3 1 UNK -0.0430 13 C9 -5.7200 -2.5337 0.1045 C.3 1 UNK -0.0584 14 C10 5.3983 0.2948 -0.3966 C.3 1 UNK 0.0449 15 C11 -5.3715 0.9706 -0.8429 C.ar 1 UNK 0.0168 16 C12 -5.2775 0.2700 1.4675 C.ar 1 UNK -0.0573 17 C13 -5.7498 2.2512 -0.4390 C.ar 1 UNK -0.0483 18 C14 -5.6556 1.5506 1.8712 C.ar 1 UNK -0.0614 19 C15 6.7279 -0.0481 0.2392 C.2 1 UNK 0.3071 20 C16 -5.8917 2.5411 0.9181 C.ar 1 UNK -0.0608 21 C17 9.0157 0.5481 0.2312 C.3 1 UNK 0.0896 22 C18 9.9737 1.4923 -0.4633 C.3 1 UNK -0.0306 23 H -2.3224 0.0990 -0.0508 H 1 UNK 0.0265 24 H1 -2.1857 -1.0146 -1.4040 H 1 UNK 0.0265 25 H2 -3.2967 -1.6572 1.3072 H 1 UNK 0.0271 26 H3 -3.1075 -2.7822 -0.0716 H 1 UNK 0.0271 27 H4 -0.6809 -2.4179 -0.0939 H 1 UNK 0.0265 28 H5 -0.8070 -1.2440 1.2365 H 1 UNK 0.0265 29 H6 -4.7059 -1.4192 -1.3391 H 1 UNK 0.0346 30 H7 0.2199 0.4371 -0.1371 H 1 UNK 0.0265 31 H8 0.3789 -0.7912 -1.4383 H 1 UNK 0.0265 32 H9 1.9406 -2.0128 -0.1657 H 1 UNK 0.0265 33 H10 1.7567 -0.8659 1.1811 H 1 UNK 0.0265 34 H11 2.6974 0.8936 -0.1980 H 1 UNK 0.0265 35 H12 2.9396 -0.2713 -1.4948 H 1 UNK 0.0265 36 H13 4.4233 -1.5665 -0.0492 H 1 UNK 0.0270 37 H14 4.1984 -0.3591 1.2217 H 1 UNK 0.0270 38 H15 -5.7871 -2.6078 1.1698 H 1 UNK 0.0236 39 H16 -5.3897 -3.4685 -0.2980 H 1 UNK 0.0236 40 H17 -6.6817 -2.2922 -0.2975 H 1 UNK 0.0236 41 H18 5.1928 1.3305 -0.2231 H 1 UNK 0.0377 42 H19 5.4735 0.0760 -1.4413 H 1 UNK 0.0377 43 H20 -5.1028 -0.4628 2.1728 H 1 UNK 0.0621 44 H21 -5.9247 2.9841 -1.1442 H 1 UNK 0.0628 45 H22 -5.7606 1.7651 2.8752 H 1 UNK 0.0618 46 H23 -6.1714 3.4885 1.2169 H 1 UNK 0.0618 47 H24 9.3236 -0.4628 0.0634 H 1 UNK 0.0694 48 H25 9.0135 0.7446 1.2830 H 1 UNK 0.0694 49 H26 9.9726 1.2921 -1.5144 H 1 UNK 0.0262 50 H27 10.9601 1.3495 -0.0741 H 1 UNK 0.0262 51 H28 9.6655 2.5026 -0.2923 H 1 UNK 0.0262 @BOND 1 1 15 1 2 2 19 1 3 2 21 1 4 3 19 2 5 4 5 1 6 4 6 1 7 5 7 1 8 6 8 1 9 7 11 1 10 7 13 1 11 8 9 1 12 9 10 1 13 10 12 1 14 11 15 ar 15 11 16 ar 16 12 14 1 17 14 19 1 18 15 17 ar 19 16 18 ar 20 17 20 ar 21 18 20 ar 22 21 22 1 23 4 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 10 35 1 36 12 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 13 40 1 41 14 41 1 42 14 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 22 51 1 @MOLECULE FDBD01034 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6120 2.3795 -0.0558 O.3 1 UNK -0.1334 2 O1 -3.3029 1.8780 0.0356 O.2 1 UNK -0.2110 3 N -1.1282 1.0753 -0.0079 N.ar 1 UNK 0.0370 4 C 1.2497 0.3660 0.0063 C.3 1 UNK 0.0470 5 C1 1.9277 -0.1784 -1.2592 C.3 1 UNK -0.0406 6 C2 1.9293 -0.1847 1.2681 C.3 1 UNK -0.0406 7 C3 3.4305 0.0949 -1.2569 C.3 1 UNK -0.0523 8 C4 3.4321 0.0881 1.2650 C.3 1 UNK -0.0523 9 C5 4.0989 -0.4474 0.0021 C.3 1 UNK -0.0530 10 C6 -0.2150 0.0456 0.0061 C.ar 1 UNK 0.2243 11 C7 -0.6799 -1.2161 0.0031 C.ar 1 UNK 0.0117 12 C8 -2.1089 -1.4773 -0.0062 C.ar 1 UNK -0.0347 13 C9 -2.4982 0.9502 0.0205 C.ar 1 UNK 0.4453 14 C10 -2.9879 -0.4606 0.0025 C.ar 1 UNK 0.0594 15 C11 -2.5353 -2.9131 -0.0229 C.3 1 UNK -0.0392 16 H 0.3572 2.3432 -0.0722 H 1 UNK 0.2991 17 H1 1.3562 1.4307 0.0092 H 1 UNK 0.0409 18 H2 1.4911 0.2912 -2.1158 H 1 UNK 0.0273 19 H3 1.7814 -1.2380 -1.2866 H 1 UNK 0.0273 20 H4 1.7688 -1.2415 1.3153 H 1 UNK 0.0273 21 H5 1.5029 0.3061 2.1179 H 1 UNK 0.0273 22 H6 3.5912 1.1516 -1.3074 H 1 UNK 0.0265 23 H7 3.8612 -0.3985 -2.1030 H 1 UNK 0.0265 24 H8 3.8725 -0.3856 2.1174 H 1 UNK 0.0265 25 H9 3.5794 1.1474 1.2970 H 1 UNK 0.0265 26 H10 5.1283 -0.1556 0.0022 H 1 UNK 0.0265 27 H11 4.0046 -1.5132 -0.0007 H 1 UNK 0.0265 28 H12 -0.0157 -2.0059 0.0074 H 1 UNK 0.0683 29 H13 -4.0014 -0.6548 -0.0033 H 1 UNK 0.0724 30 H14 -1.6698 -3.5422 -0.0274 H 1 UNK 0.0278 31 H15 -3.1181 -3.1019 -0.9002 H 1 UNK 0.0278 32 H16 -3.1227 -3.1209 0.8470 H 1 UNK 0.0278 @BOND 1 1 3 1 2 2 13 2 3 3 10 ar 4 3 13 ar 5 4 5 1 6 4 6 1 7 4 10 1 8 5 7 1 9 6 8 1 10 7 9 1 11 8 9 1 12 10 11 ar 13 11 12 ar 14 12 14 ar 15 12 15 1 16 13 14 ar 17 1 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 11 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 15 32 1 @MOLECULE FDBD01035 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.2057 -1.5419 0.6357 F 1 UNK -0.2047 2 F1 1.6754 1.2532 -0.9049 F 1 UNK -0.1654 3 F2 2.5777 -0.6712 -0.4199 F 1 UNK -0.1654 4 F3 1.8194 0.6115 1.1768 F 1 UNK -0.1654 5 F4 -2.9695 0.8153 0.5104 F 1 UNK -0.1782 6 F5 -2.3152 -0.4953 -1.1019 F 1 UNK -0.1782 7 O -0.7648 0.4462 0.2106 O.3 1 UNK -0.2800 8 C 0.2401 -0.4720 -0.2024 C.3 1 UNK 0.2999 9 C1 1.5896 0.1852 -0.0829 C.3 1 UNK 0.4461 10 C2 -2.0584 -0.1310 0.1785 C.3 1 UNK 0.3491 11 H 0.0713 -0.7748 -1.2147 H 1 UNK 0.1061 12 H1 -2.1092 -0.9621 0.8505 H 1 UNK 0.1361 @BOND 1 1 8 1 2 2 9 1 3 3 9 1 4 4 9 1 5 5 10 1 6 6 10 1 7 7 8 1 8 7 10 1 9 8 9 1 10 8 11 1 11 10 12 1 @MOLECULE FDBD01036 61 62 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.1527 -2.7249 2.3838 Cl 1 UNK -0.1201 2 S -1.8730 2.6586 1.5618 S.3 1 UNK -0.1305 3 O -1.3847 0.7421 -0.3159 O.3 1 UNK -0.3557 4 O1 -3.4272 -0.7861 -1.6918 O.3 1 UNK -0.3865 5 O2 -5.5234 0.7873 -0.7758 O.3 1 UNK -0.3865 6 O3 -4.0913 3.2511 -0.4658 O.3 1 UNK -0.3857 7 O4 1.1344 -1.5746 -1.6268 O.2 1 UNK -0.2696 8 N 3.5331 -1.7738 -0.4983 N.4 1 UNK 0.2420 9 N1 0.0978 -1.4134 0.4512 N.am 1 UNK -0.3039 10 C 4.0378 0.4850 -0.5293 C.3 1 UNK 0.0048 11 C1 2.4696 -1.1563 0.3026 C.3 1 UNK 0.0569 12 C2 2.7964 0.3380 0.3487 C.3 1 UNK 0.0066 13 C3 4.6929 -0.8839 -0.4098 C.3 1 UNK -0.0283 14 C4 -2.0927 -0.3611 0.2708 C.3 1 UNK 0.1081 15 C5 -1.2640 -1.6147 0.0084 C.3 1 UNK 0.0679 16 C6 -3.5112 -0.4714 -0.2997 C.3 1 UNK 0.1114 17 C7 4.9467 1.6267 -0.1075 C.3 1 UNK -0.0454 18 C8 -4.2608 0.8502 -0.1170 C.3 1 UNK 0.1125 19 C9 1.1807 -1.4112 -0.4104 C.2 1 UNK 0.2616 20 C10 -3.4463 2.0041 -0.7018 C.3 1 UNK 0.1188 21 C11 -2.0125 2.0207 -0.1516 C.3 1 UNK 0.1327 22 C12 -1.8923 -2.8854 0.6175 C.3 1 UNK 0.0520 23 C13 3.8488 -3.1328 -0.0795 C.3 1 UNK -0.0423 24 C14 4.2111 2.9656 -0.1260 C.3 1 UNK -0.0555 25 C15 -1.0602 -4.1370 0.3521 C.3 1 UNK -0.0470 26 C16 5.1285 4.1119 0.2685 C.3 1 UNK -0.0653 27 C17 -0.0856 2.4854 1.7416 C.3 1 UNK -0.0156 28 H -2.9519 -1.6239 -1.8058 H 1 UNK 0.2100 29 H1 -6.0440 0.0562 -0.4079 H 1 UNK 0.2100 30 H2 -4.9938 3.2204 -0.8199 H 1 UNK 0.2100 31 H3 3.2258 -1.8771 -1.4654 H 1 UNK 0.2039 32 H4 0.2624 -1.2711 1.4114 H 1 UNK 0.1493 33 H5 3.8034 0.7496 -1.5392 H 1 UNK 0.0354 34 H6 2.3934 -1.5424 1.2976 H 1 UNK 0.0950 35 H7 1.9851 0.9149 -0.0436 H 1 UNK 0.0329 36 H8 2.9598 0.6883 1.3465 H 1 UNK 0.0329 37 H9 5.3812 -1.0586 -1.2102 H 1 UNK 0.0817 38 H10 5.2736 -1.0126 0.4797 H 1 UNK 0.0817 39 H11 -2.2153 -0.2222 1.3246 H 1 UNK 0.0642 40 H12 -1.2534 -1.7810 -1.0485 H 1 UNK 0.0539 41 H13 -4.0431 -1.2413 0.2191 H 1 UNK 0.0647 42 H14 5.7768 1.6770 -0.7808 H 1 UNK 0.0270 43 H15 5.2776 1.4398 0.8927 H 1 UNK 0.0270 44 H16 -4.4094 1.0162 0.9295 H 1 UNK 0.0647 45 H17 -3.3853 1.8503 -1.7589 H 1 UNK 0.0655 46 H18 -1.4746 2.7316 -0.7433 H 1 UNK 0.0740 47 H19 -2.8381 -2.9945 0.1293 H 1 UNK 0.0482 48 H20 4.1846 -3.1240 0.9364 H 1 UNK 0.0778 49 H21 4.6198 -3.5292 -0.7066 H 1 UNK 0.0778 50 H22 2.9739 -3.7434 -0.1607 H 1 UNK 0.0778 51 H23 3.3932 2.9223 0.5625 H 1 UNK 0.0263 52 H24 3.8623 3.1428 -1.1219 H 1 UNK 0.0263 53 H25 -0.1100 -4.0425 0.8348 H 1 UNK 0.0244 54 H26 -0.9150 -4.2519 -0.7018 H 1 UNK 0.0244 55 H27 -1.5722 -4.9940 0.7372 H 1 UNK 0.0244 56 H28 5.4892 3.9539 1.2634 H 1 UNK 0.0230 57 H29 4.5858 5.0332 0.2280 H 1 UNK 0.0230 58 H30 5.9562 4.1554 -0.4082 H 1 UNK 0.0230 59 H31 0.2089 2.8186 2.7148 H 1 UNK 0.0341 60 H32 0.4066 3.0768 0.9981 H 1 UNK 0.0341 61 H33 0.1874 1.4582 1.6185 H 1 UNK 0.0341 @BOND 1 1 22 1 2 2 21 1 3 2 27 1 4 3 14 1 5 3 21 1 6 4 16 1 7 5 18 1 8 6 20 1 9 7 19 2 10 8 11 1 11 8 13 1 12 8 23 1 13 9 15 1 14 9 19 am 15 10 12 1 16 10 13 1 17 10 17 1 18 11 12 1 19 11 19 1 20 14 15 1 21 14 16 1 22 15 22 1 23 16 18 1 24 17 24 1 25 18 20 1 26 20 21 1 27 22 25 1 28 24 26 1 29 4 28 1 30 5 29 1 31 6 30 1 32 8 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 18 44 1 46 20 45 1 47 21 46 1 48 22 47 1 49 23 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 60 27 59 1 61 27 60 1 62 27 61 1 @MOLECULE FDBD01037 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.3623 -0.5618 -0.4670 F 1 UNK -0.1659 2 F1 -2.8037 -2.0488 -0.7186 F 1 UNK -0.1659 3 F2 -3.3931 -1.4227 1.2788 F 1 UNK -0.1659 4 N 3.8025 -0.0959 0.4512 N.4 1 UNK 0.2290 5 C 2.4713 0.1023 -0.1298 C.3 1 UNK -0.0215 6 C1 1.5074 0.6117 0.9572 C.3 1 UNK 0.0152 7 C2 0.1127 0.8867 0.4481 C.ar 1 UNK -0.0415 8 C3 2.0139 -1.2198 -0.7463 C.3 1 UNK -0.0213 9 C4 4.7483 -0.5181 -0.5684 C.3 1 UNK -0.0363 10 C5 -0.8313 -0.1276 0.4715 C.ar 1 UNK -0.0467 11 C6 -0.1979 2.1489 -0.0326 C.ar 1 UNK -0.0584 12 C7 -2.1199 0.1271 0.0018 C.ar 1 UNK 0.0551 13 C8 -1.4863 2.4035 -0.5021 C.ar 1 UNK -0.0610 14 C9 -2.4473 1.3927 -0.4849 C.ar 1 UNK -0.0501 15 C10 6.1336 -0.7251 0.0200 C.3 1 UNK -0.0245 16 C11 -3.1480 -0.9532 0.0209 C.3 1 UNK 0.4174 17 H 3.7488 -0.8119 1.1756 H 1 UNK 0.2016 18 H1 4.1217 0.7868 0.8503 H 1 UNK 0.2016 19 H2 2.4903 0.8420 -0.9027 H 1 UNK 0.0851 20 H3 1.9043 1.5187 1.3631 H 1 UNK 0.0368 21 H4 1.4262 -0.1619 1.6920 H 1 UNK 0.0368 22 H5 1.9874 -1.9759 0.0104 H 1 UNK 0.0284 23 H6 2.6978 -1.5097 -1.5164 H 1 UNK 0.0284 24 H7 1.0363 -1.0991 -1.1643 H 1 UNK 0.0284 25 H8 4.8006 0.2331 -1.3286 H 1 UNK 0.0811 26 H9 4.4120 -1.4472 -0.9789 H 1 UNK 0.0811 27 H10 -0.5835 -1.0620 0.8328 H 1 UNK 0.0626 28 H11 0.5171 2.8930 -0.0430 H 1 UNK 0.0620 29 H12 -1.7286 3.3398 -0.8622 H 1 UNK 0.0618 30 H13 -3.4006 1.5812 -0.8323 H 1 UNK 0.0623 31 H14 6.4858 0.1958 0.4357 H 1 UNK 0.0281 32 H15 6.8033 -1.0483 -0.7494 H 1 UNK 0.0281 33 H16 6.0874 -1.4686 0.7881 H 1 UNK 0.0281 @BOND 1 1 16 1 2 2 16 1 3 3 16 1 4 4 5 1 5 4 9 1 6 5 6 1 7 5 8 1 8 6 7 1 9 7 10 ar 10 7 11 ar 11 9 15 1 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 12 16 1 16 13 14 ar 17 4 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 13 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 @MOLECULE FDBD01038 42 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9793 -0.6326 1.2642 O.3 1 UNK -0.4764 2 O1 2.2636 -1.9798 0.2361 O.3 1 UNK -0.3819 3 O2 -2.3860 -2.7779 -0.3344 O.2 1 UNK -0.2934 4 O3 -3.9577 1.4086 0.5898 O.3 1 UNK -0.5033 5 N 2.9859 0.6768 0.4563 N.4 1 UNK 0.2375 6 C 0.3557 -0.5401 0.6425 C.3 1 UNK 0.0820 7 C1 1.3992 -1.0114 -0.3812 C.3 1 UNK 0.1225 8 C2 2.2459 0.2509 -0.7602 C.3 1 UNK 0.0133 9 C3 -0.8206 -1.4753 0.9659 C.3 1 UNK 0.1704 10 C4 1.0713 -0.0242 1.9133 C.3 1 UNK 0.0039 11 C5 -0.4526 0.5681 0.0608 C.ar 1 UNK 0.0146 12 C6 0.7483 -1.7226 -1.5809 C.3 1 UNK -0.0109 13 C7 1.3742 1.3787 -1.4180 C.3 1 UNK 0.0187 14 C8 2.1324 1.0444 1.5908 C.3 1 UNK -0.0307 15 C9 -0.0109 1.5167 -0.8418 C.ar 1 UNK -0.0343 16 C10 -0.1306 -2.8819 -1.1142 C.3 1 UNK 0.0124 17 C11 -1.2247 -2.3917 -0.1929 C.2 1 UNK 0.1745 18 C12 -1.7560 0.4951 0.5087 C.ar 1 UNK 0.1669 19 C13 4.0005 1.6928 0.1984 C.3 1 UNK -0.0427 20 C14 -0.9325 2.4888 -1.2305 C.ar 1 UNK -0.0544 21 C15 -2.6767 1.4522 0.1496 C.ar 1 UNK 0.1588 22 C16 -2.2497 2.4646 -0.7222 C.ar 1 UNK -0.0162 23 H 2.7016 -1.5796 1.0035 H 1 UNK 0.2105 24 H1 -4.2301 0.7268 1.1720 H 1 UNK 0.2923 25 H2 3.4786 -0.1699 0.7405 H 1 UNK 0.2034 26 H3 2.9573 0.0139 -1.5235 H 1 UNK 0.0883 27 H4 -0.5115 -2.0991 1.7784 H 1 UNK 0.0824 28 H5 1.5497 -0.8493 2.3983 H 1 UNK 0.0328 29 H6 0.3343 0.4253 2.5454 H 1 UNK 0.0328 30 H7 1.5161 -2.1011 -2.2229 H 1 UNK 0.0299 31 H8 0.1367 -1.0188 -2.1057 H 1 UNK 0.0299 32 H9 1.2815 1.1628 -2.4619 H 1 UNK 0.0369 33 H10 1.8771 2.3030 -1.2238 H 1 UNK 0.0369 34 H11 1.6334 1.9622 1.3594 H 1 UNK 0.0815 35 H12 2.7634 1.1399 2.4497 H 1 UNK 0.0815 36 H13 0.4751 -3.5927 -0.5919 H 1 UNK 0.0344 37 H14 -0.5828 -3.3352 -1.9715 H 1 UNK 0.0344 38 H15 3.5254 2.6026 -0.1041 H 1 UNK 0.0778 39 H16 4.6533 1.3556 -0.5794 H 1 UNK 0.0778 40 H17 4.5669 1.8655 1.0896 H 1 UNK 0.0778 41 H18 -0.6506 3.2288 -1.8923 H 1 UNK 0.0622 42 H19 -2.9116 3.2069 -0.9978 H 1 UNK 0.0655 @BOND 1 1 9 1 2 1 18 1 3 2 7 1 4 3 17 2 5 4 21 1 6 5 8 1 7 5 14 1 8 5 19 1 9 6 7 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 12 1 15 8 13 1 16 9 17 1 17 10 14 1 18 11 15 ar 19 11 18 ar 20 12 16 1 21 13 15 1 22 15 20 ar 23 16 17 1 24 18 21 ar 25 20 22 ar 26 21 22 ar 27 2 23 1 28 4 24 1 29 5 25 1 30 8 26 1 31 9 27 1 32 10 28 1 33 10 29 1 34 12 30 1 35 12 31 1 36 13 32 1 37 13 33 1 38 14 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 19 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 22 42 1 @MOLECULE FDBD01039 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9616 1.3889 0.7215 O.3 1 UNK -0.4885 2 O1 4.6059 1.8639 1.4409 O.3 1 UNK -0.3831 3 O2 2.1121 2.1441 -1.8480 O.2 1 UNK -0.2922 4 O3 -4.2584 -0.2762 1.6363 O.2 1 UNK -0.2755 5 N 3.7381 -1.6582 0.6982 N.4 1 UNK 0.2307 6 N1 -3.3247 0.1202 -0.4812 N.am 1 UNK -0.2855 7 C 4.0054 0.5919 1.7010 C.3 1 UNK 0.1285 8 C1 4.3435 -0.3432 0.5375 C.3 1 UNK -0.0035 9 C2 4.0283 -2.5088 -0.4481 C.3 1 UNK -0.0283 10 C3 2.5046 0.7940 1.8981 C.3 1 UNK 0.1204 11 C4 3.1006 -2.1652 -1.6100 C.3 1 UNK -0.0219 12 C5 3.8820 -3.9725 -0.0443 C.3 1 UNK -0.0219 13 C6 0.6705 1.0808 0.4117 C.ar 1 UNK 0.1312 14 C7 0.2389 1.0561 -0.9145 C.ar 1 UNK 0.0605 15 C8 -1.9801 0.4439 -0.1810 C.ar 1 UNK 0.0343 16 C9 -1.0863 0.7376 -1.2108 C.ar 1 UNK -0.0265 17 C10 -0.2233 0.7869 1.4416 C.ar 1 UNK -0.0175 18 C11 -1.5485 0.4685 1.1453 C.ar 1 UNK -0.0370 19 C12 -5.6412 -0.4807 -0.3285 C.3 1 UNK 0.0240 20 C13 -6.8116 -0.8383 0.5848 C.3 1 UNK -0.0476 21 C14 1.1561 1.3602 -2.0041 C.2 1 UNK 0.1637 22 C15 -4.3416 -0.1971 0.4151 C.2 1 UNK 0.2172 23 C16 -8.0929 -1.1146 -0.1892 C.3 1 UNK -0.0648 24 C17 0.9609 0.7180 -3.3722 C.3 1 UNK -0.0013 25 H 5.5608 1.7506 1.3134 H 1 UNK 0.2102 26 H1 2.7276 -1.5518 0.7875 H 1 UNK 0.2017 27 H2 4.1261 -2.0951 1.5342 H 1 UNK 0.2017 28 H3 -3.5694 0.1193 -1.4348 H 1 UNK 0.1548 29 H4 4.3816 0.1403 2.5951 H 1 UNK 0.0681 30 H5 3.9849 0.0931 -0.3713 H 1 UNK 0.0841 31 H6 5.4057 -0.4699 0.5143 H 1 UNK 0.0841 32 H7 5.0344 -2.3412 -0.7715 H 1 UNK 0.0845 33 H8 2.0345 -0.1512 2.0727 H 1 UNK 0.0725 34 H9 2.3315 1.4311 2.7402 H 1 UNK 0.0725 35 H10 2.0846 -2.3239 -1.3142 H 1 UNK 0.0284 36 H11 3.3303 -2.7910 -2.4469 H 1 UNK 0.0284 37 H12 3.2364 -1.1397 -1.8836 H 1 UNK 0.0284 38 H13 2.8792 -4.1540 0.2816 H 1 UNK 0.0284 39 H14 4.5613 -4.1923 0.7526 H 1 UNK 0.0284 40 H15 4.1029 -4.5979 -0.8839 H 1 UNK 0.0284 41 H16 -1.4056 0.7192 -2.1920 H 1 UNK 0.0644 42 H17 0.0960 0.8051 2.4228 H 1 UNK 0.0655 43 H18 -2.2097 0.2511 1.9072 H 1 UNK 0.0637 44 H19 -5.9057 0.3914 -0.8892 H 1 UNK 0.0358 45 H20 -5.4627 -1.3317 -0.9521 H 1 UNK 0.0358 46 H21 -6.9851 -0.0227 1.2553 H 1 UNK 0.0267 47 H22 -6.5511 -1.7326 1.1114 H 1 UNK 0.0267 48 H23 -8.3804 -0.2362 -0.7283 H 1 UNK 0.0230 49 H24 -8.8710 -1.3846 0.4938 H 1 UNK 0.0230 50 H25 -7.9279 -1.9173 -0.8772 H 1 UNK 0.0230 51 H26 1.7255 1.0589 -4.0386 H 1 UNK 0.0309 52 H27 0.0018 0.9905 -3.7606 H 1 UNK 0.0309 53 H28 1.0183 -0.3463 -3.2781 H 1 UNK 0.0309 @BOND 1 1 10 1 2 1 13 1 3 2 7 1 4 3 21 2 5 4 22 2 6 5 8 1 7 5 9 1 8 6 15 1 9 6 22 am 10 7 8 1 11 7 10 1 12 9 11 1 13 9 12 1 14 13 14 ar 15 13 17 ar 16 14 16 ar 17 14 21 1 18 15 16 ar 19 15 18 ar 20 17 18 ar 21 19 20 1 22 19 22 1 23 20 23 1 24 21 24 1 25 2 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 11 37 1 38 12 38 1 39 12 39 1 40 12 40 1 41 16 41 1 42 17 42 1 43 18 43 1 44 19 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 23 48 1 49 23 49 1 50 23 50 1 51 24 51 1 52 24 52 1 53 24 53 1 @MOLECULE FDBD01040 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3779 1.9156 0.2123 S.O2 1 UNK 0.0678 2 S1 -2.4299 1.2981 -0.5663 S.2 1 UNK -0.0483 3 S2 -4.8382 -0.3542 -0.7189 S.O2 1 UNK 0.0623 4 O 0.0031 2.9006 1.2068 O.2 1 UNK -0.1523 5 O1 0.6748 2.2729 -1.1591 O.2 1 UNK -0.1523 6 O2 4.9963 0.2262 -1.6965 O.3 1 UNK -0.3829 7 O3 -4.9839 0.5548 -1.8501 O.2 1 UNK -0.1527 8 O4 -5.0573 -1.7855 -0.8849 O.2 1 UNK -0.1527 9 N 1.6264 0.8905 0.8366 N.3 1 UNK -0.1703 10 N1 0.8178 -1.9944 0.4003 N.4 1 UNK 0.2333 11 N2 -5.8634 0.2080 0.5397 N.3 1 UNK -0.2030 12 C 0.1690 -1.0986 1.3614 C.3 1 UNK 0.0203 13 C1 1.1831 -0.0653 1.9140 C.3 1 UNK 0.0677 14 C2 -1.0195 -0.4696 0.6789 C.ar 1 UNK 0.0368 15 C3 -0.9828 0.8035 0.1521 C.ar 1 UNK 0.1530 16 C4 2.9153 1.5523 1.1476 C.3 1 UNK 0.0228 17 C5 -2.3080 -1.0543 0.4741 C.ar 1 UNK -0.0176 18 C6 3.8244 1.5418 -0.0736 C.3 1 UNK -0.0150 19 C7 -3.1679 -0.2049 -0.1928 C.ar 1 UNK 0.1444 20 C8 1.9832 -2.6285 0.9953 C.3 1 UNK -0.0360 21 C9 4.1325 0.1345 -0.5713 C.3 1 UNK 0.0485 22 C10 2.6451 -3.5866 0.0196 C.3 1 UNK -0.0245 23 C11 5.3020 -1.0570 -2.2251 C.3 1 UNK 0.0364 24 H 1.1094 -1.4559 -0.4154 H 1 UNK 0.2020 25 H1 0.1538 -2.7188 0.1269 H 1 UNK 0.2020 26 H2 -6.8371 0.1267 0.2469 H 1 UNK 0.1443 27 H3 -5.6495 1.1846 0.7418 H 1 UNK 0.1443 28 H4 -0.1827 -1.6363 2.2170 H 1 UNK 0.0918 29 H5 0.7215 0.4889 2.7044 H 1 UNK 0.0503 30 H6 2.0417 -0.5919 2.2751 H 1 UNK 0.0503 31 H7 3.3953 1.0307 1.9491 H 1 UNK 0.0445 32 H8 2.7257 2.5665 1.4310 H 1 UNK 0.0445 33 H9 -2.5657 -2.0028 0.7888 H 1 UNK 0.0648 34 H10 4.7453 2.0228 0.1822 H 1 UNK 0.0300 35 H11 3.3119 2.0556 -0.8599 H 1 UNK 0.0300 36 H12 1.6789 -3.1715 1.8656 H 1 UNK 0.0811 37 H13 2.6887 -1.8667 1.2536 H 1 UNK 0.0811 38 H14 4.6112 -0.4249 0.2051 H 1 UNK 0.0560 39 H15 3.2251 -0.3602 -0.8485 H 1 UNK 0.0560 40 H16 1.9524 -4.3563 -0.2498 H 1 UNK 0.0281 41 H17 3.5055 -4.0261 0.4795 H 1 UNK 0.0281 42 H18 2.9436 -3.0522 -0.8580 H 1 UNK 0.0281 43 H19 5.9521 -0.9498 -3.0682 H 1 UNK 0.0523 44 H20 4.3982 -1.5413 -2.5309 H 1 UNK 0.0523 45 H21 5.7858 -1.6460 -1.4742 H 1 UNK 0.0523 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 15 1 5 2 15 ar 6 2 19 ar 7 3 7 2 8 3 8 2 9 3 11 1 10 3 19 1 11 6 21 1 12 6 23 1 13 9 13 1 14 9 16 1 15 10 12 1 16 10 20 1 17 12 13 1 18 12 14 1 19 14 15 ar 20 14 17 ar 21 16 18 1 22 17 19 ar 23 18 21 1 24 20 22 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE FDBD01041 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.2119 -1.4535 -0.3751 F 1 UNK -0.1671 2 F1 3.4538 -3.1035 -1.7813 F 1 UNK -0.1671 3 F2 3.3596 -3.4995 0.3658 F 1 UNK -0.1671 4 F3 -5.7121 0.7518 -1.8484 F 1 UNK -0.1671 5 F4 -5.8486 2.6915 -0.8598 F 1 UNK -0.1671 6 F5 -6.7769 0.9328 0.0464 F 1 UNK -0.1671 7 O 1.0203 -0.1617 2.4179 O.2 1 UNK -0.2701 8 O1 0.7828 -2.4461 0.5176 O.3 1 UNK -0.4823 9 O2 -4.3066 -0.3393 0.2774 O.3 1 UNK -0.4830 10 N 4.0446 2.9050 0.8856 N.4 1 UNK 0.2303 11 N1 0.6455 1.4209 0.7627 N.am 1 UNK -0.3059 12 C 2.9955 1.9838 0.4307 C.3 1 UNK -0.0068 13 C1 2.8162 2.0723 -1.0911 C.3 1 UNK -0.0081 14 C2 4.1327 1.8139 -1.8187 C.3 1 UNK -0.0431 15 C3 5.2319 2.7195 -1.2740 C.3 1 UNK -0.0124 16 C4 5.3291 2.6184 0.2464 C.3 1 UNK -0.0334 17 C5 1.6884 2.3234 1.1448 C.3 1 UNK 0.0548 18 C6 0.3892 0.2303 1.4399 C.2 1 UNK 0.2479 19 C7 -0.7119 -0.6098 0.9022 C.ar 1 UNK 0.0817 20 C8 -0.4698 -1.9118 0.4643 C.ar 1 UNK 0.1332 21 C9 -2.0013 -0.0814 0.8400 C.ar 1 UNK -0.0043 22 C10 -3.0486 -0.8550 0.3396 C.ar 1 UNK 0.1219 23 C11 -1.5170 -2.6854 -0.0362 C.ar 1 UNK -0.0157 24 C12 -2.8064 -2.1570 -0.0985 C.ar 1 UNK -0.0164 25 C13 1.3618 -2.8637 -0.7168 C.3 1 UNK 0.1842 26 C14 -4.4219 1.0705 0.0913 C.3 1 UNK 0.1842 27 C15 2.8601 -2.7334 -0.6270 C.3 1 UNK 0.4236 28 C16 -5.7023 1.3669 -0.6454 C.3 1 UNK 0.4236 29 H 4.1501 2.8132 1.8960 H 1 UNK 0.2017 30 H1 3.7674 3.8534 0.6324 H 1 UNK 0.2017 31 H2 0.0844 1.6514 -0.0128 H 1 UNK 0.1492 32 H3 3.2809 0.9802 0.6677 H 1 UNK 0.0866 33 H4 2.4636 3.0502 -1.3446 H 1 UNK 0.0320 34 H5 2.1107 1.3265 -1.3927 H 1 UNK 0.0320 35 H6 4.0018 2.0082 -2.8627 H 1 UNK 0.0269 36 H7 4.4177 0.7940 -1.6657 H 1 UNK 0.0269 37 H8 5.0149 3.7321 -1.5431 H 1 UNK 0.0317 38 H9 6.1656 2.4087 -1.6942 H 1 UNK 0.0317 39 H10 5.6354 1.6277 0.5102 H 1 UNK 0.0814 40 H11 6.0419 3.3404 0.5862 H 1 UNK 0.0814 41 H12 1.8395 2.2560 2.2019 H 1 UNK 0.0518 42 H13 1.3979 3.3159 0.8701 H 1 UNK 0.0518 43 H14 -2.1804 0.8818 1.1642 H 1 UNK 0.0663 44 H15 -1.3378 -3.6486 -0.3604 H 1 UNK 0.0655 45 H16 -3.5812 -2.7293 -0.4687 H 1 UNK 0.0655 46 H17 0.9954 -2.2475 -1.5111 H 1 UNK 0.0788 47 H18 1.0994 -3.8825 -0.9119 H 1 UNK 0.0788 48 H19 -3.5895 1.4259 -0.4794 H 1 UNK 0.0788 49 H20 -4.4314 1.5603 1.0426 H 1 UNK 0.0788 @BOND 1 1 27 1 2 2 27 1 3 3 27 1 4 4 28 1 5 5 28 1 6 6 28 1 7 7 18 2 8 8 20 1 9 8 25 1 10 9 22 1 11 9 26 1 12 10 12 1 13 10 16 1 14 11 17 1 15 11 18 am 16 12 13 1 17 12 17 1 18 13 14 1 19 14 15 1 20 15 16 1 21 18 19 1 22 19 20 ar 23 19 21 ar 24 20 23 ar 25 21 22 ar 26 22 24 ar 27 23 24 ar 28 25 27 1 29 26 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 21 43 1 45 23 44 1 46 24 45 1 47 25 46 1 48 25 47 1 49 26 48 1 50 26 49 1 @MOLECULE FDBD01042 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -7.1369 -3.2285 -0.6086 Cl 1 UNK -0.1238 2 Cl1 -7.4516 3.5642 1.2107 Cl 1 UNK -0.1238 3 O 7.4935 1.5648 -0.1134 O.3 1 UNK -0.3912 4 O1 -3.2506 -0.5707 -0.6238 O.3 1 UNK -0.4114 5 O2 -3.2478 1.2628 0.7876 O.2 1 UNK -0.2258 6 N -5.2799 0.2855 0.2172 N.am 1 UNK -0.2649 7 C 5.1707 0.7367 -0.1066 C.3 1 UNK -0.0030 8 C1 4.6251 -0.6497 0.2907 C.3 1 UNK -0.0298 9 C2 3.1077 -0.6418 0.4732 C.3 1 UNK -0.0305 10 C3 2.4441 -0.2523 -0.8826 C.3 1 UNK -0.0125 11 C4 6.6761 0.4107 -0.1420 C.3 1 UNK 0.0609 12 C5 4.5615 1.1190 -1.4610 C.3 1 UNK -0.0445 13 C6 5.5167 -1.0611 1.4588 C.3 1 UNK -0.0470 14 C7 3.0214 1.0817 -1.4278 C.3 1 UNK -0.0454 15 C8 6.8948 -0.4758 1.0996 C.3 1 UNK -0.0261 16 C9 2.5626 -1.9990 0.9219 C.3 1 UNK -0.0454 17 C10 4.8879 1.8647 0.9184 C.3 1 UNK -0.0569 18 C11 0.9216 -0.3086 -0.7897 C.ar 1 UNK -0.0406 19 C12 1.0712 -1.8842 1.2225 C.3 1 UNK -0.0270 20 C13 0.2920 -1.1167 0.1825 C.ar 1 UNK -0.0404 21 C14 0.1105 0.3664 -1.7191 C.ar 1 UNK -0.0546 22 C15 -1.1115 -1.1856 0.2338 C.ar 1 UNK -0.0157 23 C16 -1.2824 0.2819 -1.6623 C.ar 1 UNK -0.0189 24 C17 -1.8939 -0.4900 -0.6831 C.ar 1 UNK 0.1335 25 C18 -3.8859 0.4022 0.1822 C.2 1 UNK 0.4082 26 C19 -6.0274 -0.7369 -0.5075 C.3 1 UNK 0.0313 27 C20 -6.0726 1.2178 1.0061 C.3 1 UNK 0.0313 28 C21 -6.2269 -2.0028 0.3087 C.3 1 UNK 0.0385 29 C22 -6.4897 2.4453 0.2136 C.3 1 UNK 0.0385 30 H 7.3295 2.0970 -0.9076 H 1 UNK 0.2098 31 H1 4.6906 -1.4093 -0.4600 H 1 UNK 0.0310 32 H2 2.8752 0.0667 1.2406 H 1 UNK 0.0310 33 H3 2.6991 -0.9827 -1.6217 H 1 UNK 0.0352 34 H4 6.9527 -0.0754 -1.0542 H 1 UNK 0.0599 35 H5 4.9085 0.4309 -2.2033 H 1 UNK 0.0272 36 H6 4.8647 2.1190 -1.6912 H 1 UNK 0.0272 37 H7 5.5662 -2.1267 1.5426 H 1 UNK 0.0269 38 H8 5.1516 -0.7071 2.4002 H 1 UNK 0.0269 39 H9 2.6770 1.8796 -0.8036 H 1 UNK 0.0271 40 H10 2.6831 1.1806 -2.4381 H 1 UNK 0.0271 41 H11 7.2719 0.1100 1.9117 H 1 UNK 0.0290 42 H12 7.6079 -1.2494 0.9051 H 1 UNK 0.0290 43 H13 3.0793 -2.3151 1.8039 H 1 UNK 0.0271 44 H14 2.7111 -2.7148 0.1405 H 1 UNK 0.0271 45 H15 5.3118 1.6011 1.8648 H 1 UNK 0.0236 46 H16 3.8310 1.9936 1.0244 H 1 UNK 0.0236 47 H17 5.3258 2.7781 0.5735 H 1 UNK 0.0236 48 H18 0.9550 -1.3884 2.1636 H 1 UNK 0.0313 49 H19 0.6796 -2.8800 1.2299 H 1 UNK 0.0313 50 H20 0.5531 0.9354 -2.4576 H 1 UNK 0.0622 51 H21 -1.5672 -1.7593 0.9606 H 1 UNK 0.0657 52 H22 -1.8581 0.7938 -2.3490 H 1 UNK 0.0654 53 H23 -5.4917 -0.9853 -1.3998 H 1 UNK 0.0477 54 H24 -6.9952 -0.3366 -0.7269 H 1 UNK 0.0477 55 H25 -5.4926 1.5340 1.8479 H 1 UNK 0.0477 56 H26 -6.9639 0.7095 1.3098 H 1 UNK 0.0477 57 H27 -5.2697 -2.4031 0.5704 H 1 UNK 0.0445 58 H28 -6.7863 -1.7539 1.1862 H 1 UNK 0.0445 59 H29 -5.6126 2.9520 -0.1312 H 1 UNK 0.0445 60 H30 -7.0917 2.1259 -0.6113 H 1 UNK 0.0445 @BOND 1 1 28 1 2 2 29 1 3 3 11 1 4 4 24 1 5 4 25 1 6 5 25 2 7 6 25 am 8 6 26 1 9 6 27 1 10 7 8 1 11 7 11 1 12 7 12 1 13 7 17 1 14 8 9 1 15 8 13 1 16 9 10 1 17 9 16 1 18 10 14 1 19 10 18 1 20 11 15 1 21 12 14 1 22 13 15 1 23 16 19 1 24 18 20 ar 25 18 21 ar 26 19 20 1 27 20 22 ar 28 21 23 ar 29 22 24 ar 30 23 24 ar 31 26 28 1 32 27 29 1 33 3 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 17 47 1 51 19 48 1 52 19 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 @MOLECULE FDBD01043 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.5125 0.2892 1.7967 S.3 1 UNK -0.1775 2 O -0.9991 1.5602 0.2378 O.2 1 UNK -0.2753 3 O1 2.8324 1.9486 0.3425 O.co2 1 UNK -0.5479 4 O2 2.0858 0.7789 -1.4659 O.co2 1 UNK -0.5479 5 N 0.2193 -0.4047 0.1328 N.am 1 UNK -0.2930 6 C 1.4263 0.1139 0.7629 C.3 1 UNK 0.0655 7 C1 2.2349 -1.1252 1.1294 C.3 1 UNK -0.0276 8 C2 1.8157 -2.1470 0.0754 C.3 1 UNK -0.0351 9 C3 0.3450 -1.8319 -0.1516 C.3 1 UNK 0.0154 10 C4 -0.9306 0.3558 -0.0124 C.2 1 UNK 0.2197 11 C5 -2.1401 -0.3862 -0.5226 C.3 1 UNK 0.0417 12 C6 2.1306 0.9563 -0.2577 C.2 1 UNK 0.0622 13 C7 -3.4278 0.2636 -0.0218 C.3 1 UNK 0.0015 14 C8 -2.0798 -0.3717 -2.0455 C.3 1 UNK -0.0533 15 H -4.6751 0.8764 2.1881 H 1 UNK 0.1017 16 H1 1.2555 0.7169 1.6301 H 1 UNK 0.0562 17 H2 1.9876 -1.4665 2.1129 H 1 UNK 0.0287 18 H3 3.2898 -0.9467 1.1413 H 1 UNK 0.0287 19 H4 1.9422 -3.1457 0.4380 H 1 UNK 0.0281 20 H5 2.3994 -2.0891 -0.8195 H 1 UNK 0.0281 21 H6 0.0670 -2.0402 -1.1636 H 1 UNK 0.0465 22 H7 -0.2947 -2.4245 0.4684 H 1 UNK 0.0465 23 H8 -2.1382 -1.3933 -0.1611 H 1 UNK 0.0399 24 H9 -3.4714 1.2694 -0.3843 H 1 UNK 0.0381 25 H10 -4.2530 -0.3132 -0.3842 H 1 UNK 0.0381 26 H11 -2.0823 0.6403 -2.3929 H 1 UNK 0.0237 27 H12 -2.9302 -0.8867 -2.4410 H 1 UNK 0.0237 28 H13 -1.1845 -0.8586 -2.3717 H 1 UNK 0.0237 @BOND 1 1 13 1 2 2 10 2 3 3 12 ar 4 4 12 ar 5 5 6 1 6 5 9 1 7 5 10 am 8 6 7 1 9 6 12 1 10 7 8 1 11 8 9 1 12 10 11 1 13 11 13 1 14 11 14 1 15 1 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 11 23 1 24 13 24 1 25 13 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBD01044 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.1898 -2.9779 -0.1663 Cl 1 UNK -0.0820 2 O 0.2421 -0.5863 0.6291 O.3 1 UNK -0.4218 3 O1 1.6032 -0.3113 2.4453 O.2 1 UNK -0.2262 4 O2 -2.2506 2.2600 -1.6816 O.2 1 UNK -0.2677 5 N 2.3878 -1.4185 0.5590 N.am 1 UNK -0.2573 6 N1 4.6166 -2.1171 -1.0905 N.4 1 UNK 0.2353 7 N2 -1.6669 0.7157 0.0321 N.am 1 UNK -0.2080 8 N3 1.4003 2.2058 1.2531 N.ar 1 UNK -0.2506 9 N4 0.1700 3.6541 -0.8779 N.ar 1 UNK -0.2469 10 N5 -3.7378 0.0719 -0.9109 N.ar 1 UNK -0.2384 11 C 2.1697 -1.9219 -0.7987 C.3 1 UNK 0.0581 12 C1 3.6616 -1.7992 1.1635 C.3 1 UNK 0.0581 13 C2 3.3711 -1.6221 -1.6962 C.3 1 UNK -0.0158 14 C3 4.8304 -1.4976 0.2261 C.3 1 UNK -0.0158 15 C4 -0.5266 0.5785 0.9512 C.3 1 UNK 0.2247 16 C5 1.4241 -0.7355 1.3050 C.2 1 UNK 0.4052 17 C6 5.7545 -1.8567 -1.9711 C.3 1 UNK -0.0430 18 C7 0.2723 1.8068 0.6557 C.ar 1 UNK 0.1311 19 C8 -0.3032 2.5153 -0.3685 C.ar 1 UNK 0.1525 20 C9 -1.5268 1.8495 -0.7927 C.2 1 UNK 0.2753 21 C10 -2.7453 -0.1614 -0.0166 C.ar 1 UNK 0.1309 22 C11 -2.7446 -1.2384 0.8617 C.ar 1 UNK -0.0198 23 C12 1.9103 3.3594 0.7584 C.ar 1 UNK 0.0462 24 C13 1.3111 4.0649 -0.2810 C.ar 1 UNK 0.0465 25 C14 -3.8178 -2.1215 0.8201 C.ar 1 UNK -0.0387 26 C15 -4.7643 -0.8077 -0.9222 C.ar 1 UNK 0.0480 27 C16 -4.8512 -1.9091 -0.0859 C.ar 1 UNK 0.0592 28 H 4.5339 -3.1256 -0.9624 H 1 UNK 0.2032 29 H1 1.3004 -1.4527 -1.2100 H 1 UNK 0.0518 30 H2 2.0373 -2.9826 -0.7509 H 1 UNK 0.0518 31 H3 3.6471 -2.8476 1.3771 H 1 UNK 0.0518 32 H4 3.7930 -1.2329 2.0618 H 1 UNK 0.0518 33 H5 3.2285 -2.0994 -2.6432 H 1 UNK 0.0830 34 H6 3.4491 -0.5621 -1.8193 H 1 UNK 0.0830 35 H7 4.9188 -0.4381 0.1052 H 1 UNK 0.0830 36 H8 5.7254 -1.8995 0.6532 H 1 UNK 0.0830 37 H9 -0.8163 0.4789 1.9764 H 1 UNK 0.1030 38 H10 5.8579 -0.8019 -2.1178 H 1 UNK 0.0778 39 H11 5.5916 -2.3338 -2.9149 H 1 UNK 0.0778 40 H12 6.6467 -2.2439 -1.5250 H 1 UNK 0.0778 41 H13 -1.9683 -1.3790 1.5270 H 1 UNK 0.0652 42 H14 2.7806 3.7310 1.1700 H 1 UNK 0.0845 43 H15 1.7558 4.9365 -0.6091 H 1 UNK 0.0845 44 H16 -3.8473 -2.9314 1.4591 H 1 UNK 0.0634 45 H17 -5.5304 -0.6491 -1.5952 H 1 UNK 0.0845 @BOND 1 1 27 1 2 2 15 1 3 2 16 1 4 3 16 2 5 4 20 2 6 5 11 1 7 5 12 1 8 5 16 am 9 6 13 1 10 6 14 1 11 6 17 1 12 7 15 1 13 7 20 am 14 7 21 1 15 8 18 ar 16 8 23 ar 17 9 19 ar 18 9 24 ar 19 10 21 ar 20 10 26 ar 21 11 13 1 22 12 14 1 23 15 18 1 24 18 19 ar 25 19 20 1 26 21 22 ar 27 22 25 ar 28 23 24 ar 29 25 27 ar 30 26 27 ar 31 6 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE FDBD01045 87 93 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0446 0.8839 -1.3696 O.3 1 UNK -0.4517 2 O1 -5.8713 3.4869 -0.1469 O.3 1 UNK -0.4913 3 O2 -3.3615 3.3341 -1.2641 O.3 1 UNK -0.5009 4 O3 2.2383 -2.2225 -0.9033 O.3 1 UNK -0.4487 5 O4 2.9421 -3.9278 1.1784 O.3 1 UNK -0.5033 6 O5 4.6557 -2.4779 -2.0930 O.3 1 UNK -0.4914 7 N -4.0492 -2.7391 -0.1960 N.4 1 UNK 0.2450 8 N1 4.8851 2.7454 1.6946 N.4 1 UNK 0.2390 9 C -3.0923 -1.4967 -0.1465 C.3 1 UNK 0.0143 10 C1 -5.1507 -2.6006 0.8578 C.3 1 UNK -0.0259 11 C2 -3.8543 -0.1733 -0.2043 C.ar 1 UNK 0.0499 12 C3 -5.9480 -1.3123 0.6952 C.3 1 UNK 0.0135 13 C4 -2.1998 -1.4902 1.1331 C.3 1 UNK 0.0202 14 C5 -5.1646 -0.0883 0.2987 C.ar 1 UNK -0.0266 15 C6 -3.3018 -4.0529 0.0493 C.3 1 UNK -0.0409 16 C7 -4.6613 -2.8577 -1.6048 C.3 1 UNK -0.0409 17 C8 -3.2497 0.9943 -0.7164 C.ar 1 UNK 0.1820 18 C9 -0.8622 -2.1983 1.0696 C.ar 1 UNK -0.0380 19 C10 -5.8203 1.1548 0.3208 C.ar 1 UNK -0.0123 20 C11 -3.9209 2.2212 -0.7089 C.ar 1 UNK 0.2021 21 C12 -5.1985 2.3025 -0.1678 C.ar 1 UNK 0.1653 22 C13 0.0556 -1.9505 0.0414 C.ar 1 UNK -0.0123 23 C14 -0.4723 -3.0362 2.1282 C.ar 1 UNK -0.0547 24 C15 3.6667 2.0979 1.1484 C.3 1 UNK 0.0092 25 C16 3.9656 0.8395 0.3399 C.ar 1 UNK 0.0075 26 C17 2.8682 3.1584 0.3271 C.3 1 UNK 0.0199 27 C18 5.9216 2.9145 0.6672 C.3 1 UNK -0.0275 28 C19 1.3400 -2.5017 0.0998 C.ar 1 UNK 0.1700 29 C20 5.2115 0.6624 -0.2827 C.ar 1 UNK -0.0302 30 C21 6.3492 1.6130 -0.0171 C.3 1 UNK 0.0133 31 C22 -0.9538 1.5858 -0.9069 C.ar 1 UNK 0.1286 32 C23 0.7956 -3.6227 2.1538 C.ar 1 UNK -0.0162 33 C24 1.4992 2.6992 -0.1206 C.ar 1 UNK -0.0415 34 C25 1.7079 -3.3559 1.1381 C.ar 1 UNK 0.1591 35 C26 2.9763 -0.1480 0.1849 C.ar 1 UNK -0.0069 36 C27 3.1942 -1.2628 -0.6314 C.ar 1 UNK 0.1704 37 C28 5.4276 -0.4636 -1.0908 C.ar 1 UNK -0.0125 38 C29 5.3943 2.0559 2.8806 C.3 1 UNK -0.0425 39 C30 0.0790 1.7405 -1.8354 C.ar 1 UNK -0.0191 40 C31 -0.7783 2.0300 0.4053 C.ar 1 UNK -0.0191 41 C32 4.4180 -1.4083 -1.2825 C.ar 1 UNK 0.1624 42 C33 1.2940 2.3018 -1.4481 C.ar 1 UNK -0.0549 43 C34 0.4441 2.5855 0.7944 C.ar 1 UNK -0.0549 44 C35 -5.6924 4.3137 1.0014 C.3 1 UNK 0.0790 45 C36 4.3179 -2.3341 -3.4708 C.3 1 UNK 0.0790 46 H -2.5008 3.2920 -1.6321 H 1 UNK 0.2924 47 H1 3.5620 -3.7528 0.4979 H 1 UNK 0.2923 48 H2 4.6110 3.6800 1.9976 H 1 UNK 0.2037 49 H3 -2.4725 -1.5872 -1.0140 H 1 UNK 0.0909 50 H4 -4.7008 -2.6066 1.8286 H 1 UNK 0.0818 51 H5 -5.8262 -3.4213 0.7350 H 1 UNK 0.0818 52 H6 -6.4263 -1.1047 1.6296 H 1 UNK 0.0365 53 H7 -6.6224 -1.4944 -0.1153 H 1 UNK 0.0365 54 H8 -2.7652 -1.9476 1.9180 H 1 UNK 0.0372 55 H9 -1.9506 -0.4601 1.2804 H 1 UNK 0.0372 56 H10 -2.8514 -4.0312 1.0196 H 1 UNK 0.0778 57 H11 -2.5419 -4.1751 -0.6940 H 1 UNK 0.0778 58 H12 -3.9899 -4.8704 -0.0063 H 1 UNK 0.0778 59 H13 -5.2007 -1.9629 -1.8358 H 1 UNK 0.0778 60 H14 -5.3282 -3.6939 -1.6347 H 1 UNK 0.0778 61 H15 -3.8802 -2.9986 -2.3224 H 1 UNK 0.0778 62 H16 -6.7762 1.2186 0.7045 H 1 UNK 0.0658 63 H17 -0.2159 -1.3604 -0.7605 H 1 UNK 0.0658 64 H18 -1.1330 -3.2213 2.8990 H 1 UNK 0.0621 65 H19 3.0670 1.7531 1.9647 H 1 UNK 0.0907 66 H20 3.4390 3.4071 -0.5431 H 1 UNK 0.0372 67 H21 2.7129 3.9944 0.9766 H 1 UNK 0.0372 68 H22 6.7834 3.3490 1.1291 H 1 UNK 0.0818 69 H23 5.4995 3.5366 -0.0942 H 1 UNK 0.0818 70 H24 7.0610 1.1197 0.6114 H 1 UNK 0.0365 71 H25 6.7588 1.8816 -0.9684 H 1 UNK 0.0365 72 H26 1.0556 -4.2546 2.9272 H 1 UNK 0.0655 73 H27 2.0766 -0.0487 0.6806 H 1 UNK 0.0660 74 H28 6.3431 -0.5950 -1.5487 H 1 UNK 0.0658 75 H29 5.6970 1.0647 2.6145 H 1 UNK 0.0778 76 H30 4.6248 2.0067 3.6224 H 1 UNK 0.0778 77 H31 6.2334 2.5921 3.2721 H 1 UNK 0.0778 78 H32 -0.0588 1.4377 -2.8123 H 1 UNK 0.0654 79 H33 -1.5494 1.9484 1.0864 H 1 UNK 0.0654 80 H34 2.0469 2.4255 -2.1430 H 1 UNK 0.0621 81 H35 0.5706 2.9148 1.7642 H 1 UNK 0.0621 82 H36 -6.2715 5.2067 0.8916 H 1 UNK 0.0660 83 H37 -4.6580 4.5692 1.0993 H 1 UNK 0.0660 84 H38 -6.0135 3.7855 1.8748 H 1 UNK 0.0660 85 H39 4.5527 -3.2387 -3.9919 H 1 UNK 0.0660 86 H40 4.8762 -1.5244 -3.8923 H 1 UNK 0.0660 87 H41 3.2713 -2.1313 -3.5621 H 1 UNK 0.0660 @BOND 1 1 17 1 2 1 31 1 3 2 21 1 4 2 44 1 5 3 20 1 6 4 28 1 7 4 36 1 8 5 34 1 9 6 41 1 10 6 45 1 11 7 9 1 12 7 10 1 13 7 15 1 14 7 16 1 15 8 24 1 16 8 27 1 17 8 38 1 18 9 11 1 19 9 13 1 20 10 12 1 21 11 14 ar 22 11 17 ar 23 12 14 1 24 13 18 1 25 14 19 ar 26 17 20 ar 27 18 22 ar 28 18 23 ar 29 19 21 ar 30 20 21 ar 31 22 28 ar 32 23 32 ar 33 24 25 1 34 24 26 1 35 25 29 ar 36 25 35 ar 37 26 33 1 38 27 30 1 39 28 34 ar 40 29 30 1 41 29 37 ar 42 31 39 ar 43 31 40 ar 44 32 34 ar 45 33 42 ar 46 33 43 ar 47 35 36 ar 48 36 41 ar 49 37 41 ar 50 39 42 ar 51 40 43 ar 52 3 46 1 53 5 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 10 51 1 58 12 52 1 59 12 53 1 60 13 54 1 61 13 55 1 62 15 56 1 63 15 57 1 64 15 58 1 65 16 59 1 66 16 60 1 67 16 61 1 68 19 62 1 69 22 63 1 70 23 64 1 71 24 65 1 72 26 66 1 73 26 67 1 74 27 68 1 75 27 69 1 76 30 70 1 77 30 71 1 78 32 72 1 79 35 73 1 80 37 74 1 81 38 75 1 82 38 76 1 83 38 77 1 84 39 78 1 85 40 79 1 86 42 80 1 87 43 81 1 88 44 82 1 89 44 83 1 90 44 84 1 91 45 85 1 92 45 86 1 93 45 87 1 @MOLECULE FDBD01046 93 99 0 0 0 SMALL GASTEIGER @ATOM 1 Br 8.9533 -1.5581 1.4974 Br 1 UNK -0.0317 2 O -2.5505 0.8301 -1.1005 O.3 1 UNK -0.2983 3 O1 -2.7795 1.2844 1.1951 O.3 1 UNK -0.3481 4 O2 -3.5286 -2.5123 -0.5993 O.2 1 UNK -0.2704 5 O3 -7.0470 0.6212 1.9930 O.2 1 UNK -0.2735 6 O4 0.4141 0.4242 -1.9211 O.2 1 UNK -0.2749 7 N -4.0469 -0.3502 0.1454 N.am 1 UNK -0.2334 8 N1 -5.6652 1.8333 0.6110 N.am 1 UNK -0.2900 9 N2 -1.0010 -0.8656 -0.5971 N.am 1 UNK -0.2792 10 N3 3.2280 -2.3897 -0.0001 N.4 1 UNK 0.2390 11 N4 8.0429 1.1052 0.7737 N.4 1 UNK 0.2396 12 C -4.5869 1.9129 -0.3634 C.3 1 UNK 0.0987 13 C1 -3.4644 0.9554 -0.0056 C.3 1 UNK 0.2691 14 C2 -5.2230 -0.5831 0.9779 C.3 1 UNK 0.1076 15 C3 -4.2708 3.4063 -0.4377 C.3 1 UNK -0.0261 16 C4 -2.2332 -0.5582 -1.2691 C.3 1 UNK 0.2201 17 C5 -6.2870 3.1320 0.8190 C.3 1 UNK 0.0154 18 C6 -5.6499 4.0332 -0.2324 C.3 1 UNK -0.0352 19 C7 -3.3462 -1.3051 -0.5690 C.2 1 UNK 0.2712 20 C8 -6.0678 0.6749 1.2448 C.2 1 UNK 0.2367 21 C9 -4.8198 -1.2198 2.3076 C.3 1 UNK -0.0232 22 C10 -2.1626 -0.8852 -2.7490 C.3 1 UNK 0.0085 23 C11 -4.0364 -2.5308 2.1425 C.3 1 UNK -0.0446 24 C12 -3.4571 -0.4835 -3.4593 C.3 1 UNK -0.0580 25 C13 -1.8791 -2.3731 -2.9663 C.3 1 UNK -0.0580 26 C14 0.2223 -0.3452 -0.9830 C.2 1 UNK 0.2274 27 C15 1.3400 -0.8070 -0.0980 C.3 1 UNK 0.0940 28 C16 4.2358 -1.3199 -0.2466 C.3 1 UNK 0.0015 29 C17 1.9591 -2.0820 -0.6758 C.3 1 UNK -0.0167 30 C18 -4.8129 -3.5800 1.3458 C.3 1 UNK -0.0626 31 C19 -2.6978 -2.2469 1.4570 C.3 1 UNK -0.0626 32 C20 3.6461 0.1163 -0.1110 C.2 1 UNK -0.0216 33 C21 2.3211 0.3211 -0.0088 C.2 1 UNK -0.0625 34 C22 5.4877 -1.5612 0.6764 C.3 1 UNK 0.0036 35 C23 4.5988 1.2486 -0.0744 C.3 1 UNK -0.0062 36 C24 6.3978 -0.3853 0.6586 C.3 1 UNK 0.0261 37 C25 5.8964 0.8837 0.3024 C.3 1 UNK 0.0177 38 C26 3.7009 -3.7085 -0.4335 C.3 1 UNK -0.0425 39 C27 6.9248 1.8083 0.3805 C.3 1 UNK -0.0177 40 C28 7.7328 -0.2266 0.9471 C.3 1 UNK 0.0369 41 C29 4.3747 2.5983 -0.3724 C.3 1 UNK -0.0457 42 C30 6.7181 3.1572 0.0880 C.3 1 UNK -0.0094 43 C31 5.4190 3.5306 -0.2901 C.3 1 UNK -0.0474 44 H -2.0803 0.6320 1.3577 H 1 UNK 0.2145 45 H1 -1.0280 -1.4758 0.1750 H 1 UNK 0.1519 46 H2 3.0794 -2.4203 1.0086 H 1 UNK 0.2037 47 H3 8.3889 1.4877 1.6537 H 1 UNK 0.2028 48 H4 8.7586 1.1884 0.0517 H 1 UNK 0.2028 49 H5 -4.8237 1.5764 -1.3511 H 1 UNK 0.0572 50 H6 -5.8422 -1.2500 0.4151 H 1 UNK 0.0598 51 H7 -3.8616 3.6702 -1.3905 H 1 UNK 0.0286 52 H8 -3.5399 3.7287 0.2741 H 1 UNK 0.0286 53 H9 -6.0816 3.4962 1.8039 H 1 UNK 0.0465 54 H10 -7.3524 3.0920 0.7289 H 1 UNK 0.0465 55 H11 -6.2155 4.0229 -1.1407 H 1 UNK 0.0281 56 H12 -5.6048 5.0599 0.0655 H 1 UNK 0.0281 57 H13 -5.7074 -1.4234 2.8693 H 1 UNK 0.0290 58 H14 -4.1754 -0.5271 2.8074 H 1 UNK 0.0290 59 H15 -1.3563 -0.3216 -3.1699 H 1 UNK 0.0345 60 H16 -3.8738 -2.9317 3.1212 H 1 UNK 0.0296 61 H17 -4.2754 -1.0384 -3.0502 H 1 UNK 0.0234 62 H18 -3.3705 -0.6942 -4.5048 H 1 UNK 0.0234 63 H19 -3.6306 0.5631 -3.3196 H 1 UNK 0.0234 64 H20 -2.6768 -2.9526 -2.5507 H 1 UNK 0.0234 65 H21 -0.9599 -2.6350 -2.4853 H 1 UNK 0.0234 66 H22 -1.8023 -2.5721 -4.0148 H 1 UNK 0.0234 67 H23 1.0002 -1.0544 0.8860 H 1 UNK 0.0490 68 H24 4.5513 -1.3812 -1.2672 H 1 UNK 0.0901 69 H25 1.2799 -2.8972 -0.5378 H 1 UNK 0.0825 70 H26 2.1492 -1.9330 -1.7182 H 1 UNK 0.0825 71 H27 -4.9954 -3.2140 0.3571 H 1 UNK 0.0232 72 H28 -5.7459 -3.7776 1.8309 H 1 UNK 0.0232 73 H29 -4.2407 -4.4825 1.2920 H 1 UNK 0.0232 74 H30 -2.8749 -1.8469 0.4805 H 1 UNK 0.0232 75 H31 -2.1396 -3.1560 1.3742 H 1 UNK 0.0232 76 H32 -2.1431 -1.5393 2.0370 H 1 UNK 0.0232 77 H33 1.9709 1.2812 0.1349 H 1 UNK 0.0583 78 H34 6.0200 -2.4209 0.3263 H 1 UNK 0.0328 79 H35 5.1474 -1.7136 1.6793 H 1 UNK 0.0328 80 H36 3.6661 1.7152 -0.3137 H 1 UNK 0.0352 81 H37 6.3821 -1.4453 0.8040 H 1 UNK 0.0371 82 H38 4.8676 0.7130 0.0631 H 1 UNK 0.0366 83 H39 3.8637 -3.6992 -1.4910 H 1 UNK 0.0778 84 H40 2.9661 -4.4479 -0.1922 H 1 UNK 0.0778 85 H41 4.6180 -3.9406 0.0665 H 1 UNK 0.0778 86 H42 7.2992 2.8065 0.2890 H 1 UNK 0.0854 87 H43 8.3186 -1.0835 1.2070 H 1 UNK 0.0981 88 H44 3.6096 2.9361 0.2949 H 1 UNK 0.0271 89 H45 4.1530 2.5788 -1.4190 H 1 UNK 0.0271 90 H46 7.3765 3.4192 -0.7137 H 1 UNK 0.0320 91 H47 6.9021 3.6744 1.0065 H 1 UNK 0.0320 92 H48 5.1036 4.2731 0.4129 H 1 UNK 0.0267 93 H49 5.5534 3.8102 -1.3141 H 1 UNK 0.0267 @BOND 1 1 40 1 2 2 13 1 3 2 16 1 4 3 13 1 5 4 19 2 6 5 20 2 7 6 26 2 8 7 13 1 9 7 14 1 10 7 19 am 11 8 12 1 12 8 17 1 13 8 20 am 14 9 16 1 15 9 26 am 16 10 28 1 17 10 29 1 18 10 38 1 19 11 39 1 20 11 40 1 21 12 13 1 22 12 15 1 23 14 20 1 24 14 21 1 25 15 18 1 26 16 19 1 27 16 22 1 28 17 18 1 29 21 23 1 30 22 24 1 31 22 25 1 32 23 30 1 33 23 31 1 34 26 27 1 35 27 29 1 36 27 33 1 37 28 32 1 38 28 34 1 39 32 33 2 40 32 35 1 41 34 36 1 42 35 37 1 43 35 41 1 44 36 37 1 45 36 40 1 46 37 39 1 47 39 42 1 48 41 43 1 49 42 43 1 50 3 44 1 51 9 45 1 52 10 46 1 53 11 47 1 54 11 48 1 55 12 49 1 56 14 50 1 57 15 51 1 58 15 52 1 59 17 53 1 60 17 54 1 61 18 55 1 62 18 56 1 63 21 57 1 64 21 58 1 65 22 59 1 66 23 60 1 67 24 61 1 68 24 62 1 69 24 63 1 70 25 64 1 71 25 65 1 72 25 66 1 73 27 67 1 74 28 68 1 75 29 69 1 76 29 70 1 77 30 71 1 78 30 72 1 79 30 73 1 80 31 74 1 81 31 75 1 82 31 76 1 83 33 77 1 84 34 78 1 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-0.0813 C.2 1 UNK 0.0115 18 C16 16.2207 -6.2242 0.4689 C.2 1 UNK -0.0542 19 C17 15.1967 -5.1670 0.3750 C.2 1 UNK -0.0649 20 C18 17.2938 -8.3739 0.0778 C.2 1 UNK 0.2441 21 C19 15.5789 -10.9670 -1.4285 C.ar 1 UNK 0.1500 22 C20 15.9117 -10.3322 -0.2316 C.ar 1 UNK 0.0886 23 N 17.1749 -9.7063 -0.0992 N.am 1 UNK -0.2782 24 O1 10.5715 -11.5708 1.0939 O.2 1 UNK -0.2836 25 C21 7.8523 -8.8322 -0.6355 C.3 1 UNK 0.0854 26 C22 8.9203 -9.0625 -1.6677 C.2 1 UNK -0.0208 27 C23 9.3433 -10.2913 -1.9752 C.2 1 UNK 0.0882 28 O2 8.8154 -11.3599 -1.3732 O.2 1 UNK -0.4528 29 C24 9.7014 -12.4313 -0.9885 C.3 1 UNK 0.3143 30 O3 10.4026 -12.9253 -2.1553 O.3 1 UNK -0.4436 31 C25 8.8870 -13.5590 -0.3273 C.3 1 UNK 0.0210 32 C26 14.9316 -7.8373 -0.8630 C.3 1 UNK -0.0348 33 O4 6.6406 -9.4627 -1.0652 O.3 1 UNK -0.3753 34 C27 5.6735 -9.4403 -0.0109 C.3 1 UNK 0.0372 35 C28 7.7761 -6.4528 -1.6212 C.3 1 UNK -0.0564 36 C29 12.5106 -4.2178 2.2091 C.3 1 UNK -0.0577 37 C30 13.7425 -2.6974 0.0007 C.3 1 UNK -0.0566 38 O5 8.2961 -7.6372 1.9860 O.3 1 UNK -0.4608 39 O6 9.6752 -4.4999 1.7856 O.3 1 UNK -0.3910 40 C31 7.0544 -7.6553 2.4853 C.2 1 UNK 0.3042 41 C32 6.8672 -8.5560 3.6708 C.3 1 UNK 0.0332 42 O7 6.1236 -7.0023 2.0402 O.2 1 UNK -0.2512 43 O8 16.5465 -11.0723 -2.4219 O.3 1 UNK -0.5042 44 O9 14.8812 -12.2138 -3.8608 O.3 1 UNK -0.5057 45 C33 10.6882 -7.8815 0.4404 C.3 1 UNK -0.0567 46 O10 18.3793 -7.9039 0.3754 O.2 1 UNK -0.2702 47 C34 15.0011 -10.3023 0.8271 C.ar 1 UNK 0.0613 48 C35 13.7050 -10.7815 0.6325 C.ar 1 UNK 0.1361 49 O11 12.7876 -10.6734 1.6686 O.3 1 UNK -0.5054 50 C36 15.3843 -9.7532 2.1835 C.2 1 UNK 0.0580 51 N1 16.5036 -9.9978 2.7389 N.2 1 UNK -0.1914 52 N2 17.3960 -10.8834 2.2394 N.pl3 1 UNK -0.2454 53 C37 16.9472 -12.1928 1.7786 C.3 1 UNK 0.0699 54 C38 18.0358 -13.2830 1.8377 C.3 1 UNK -0.0139 55 N3 19.3158 -12.7676 1.3286 N.4 1 UNK 0.2397 56 C39 19.7717 -11.7054 2.2388 C.3 1 UNK -0.0139 57 C40 18.8014 -10.5067 2.2151 C.3 1 UNK 0.0699 58 C41 19.2179 -12.3029 -0.0681 C.3 1 UNK -0.0208 59 C42 18.7858 -13.4625 -0.9843 C.3 1 UNK -0.0096 60 C43 20.0850 -14.1730 -1.4076 C.3 1 UNK -0.0478 61 C44 21.2404 -13.1839 -1.1548 C.3 1 UNK -0.0478 62 C45 20.6120 -11.9001 -0.5817 C.3 1 UNK -0.0096 63 C46 12.2759 -13.2480 -4.3784 C.3 1 UNK -0.0327 64 H 6.5783 -7.2628 -0.0859 H 1 UNK 0.0362 65 H1 7.9955 -5.8357 1.0691 H 1 UNK 0.0741 66 H2 9.9644 -6.1006 -0.4782 H 1 UNK 0.0359 67 H3 12.5763 -6.0003 1.0251 H 1 UNK 0.0348 68 H4 10.6332 -6.1798 2.4591 H 1 UNK 0.0600 69 H5 11.5807 -5.2157 -0.9495 H 1 UNK 0.0602 70 H6 11.2522 -2.6856 0.3156 H 1 UNK 0.2098 71 H7 13.2120 -3.7303 -1.7671 H 1 UNK 0.0365 72 H8 14.3658 -5.7836 -1.3846 H 1 UNK 0.0576 73 H9 17.0703 -6.0033 1.0115 H 1 UNK 0.0622 74 H10 15.1485 -4.4633 1.1283 H 1 UNK 0.0615 75 H11 17.9890 -10.2586 -0.1373 H 1 UNK 0.1552 76 H12 8.1851 -9.2618 0.2863 H 1 UNK 0.0645 77 H13 9.3369 -8.2512 -2.1506 H 1 UNK 0.0628 78 H14 10.0836 -10.4159 -2.6833 H 1 UNK 0.1022 79 H15 8.3772 -13.1745 0.5313 H 1 UNK 0.0309 80 H16 9.5464 -14.3466 -0.0276 H 1 UNK 0.0309 81 H17 8.1716 -13.9393 -1.0262 H 1 UNK 0.0309 82 H18 14.2295 -7.0299 -0.8593 H 1 UNK 0.0279 83 H19 14.4853 -8.7002 -0.4145 H 1 UNK 0.0279 84 H20 15.2101 -8.0631 -1.8711 H 1 UNK 0.0279 85 H21 4.7731 -9.9136 -0.3428 H 1 UNK 0.0524 86 H22 5.4646 -8.4265 0.2600 H 1 UNK 0.0524 87 H23 6.0596 -9.9641 0.8385 H 1 UNK 0.0524 88 H24 8.7953 -6.4844 -1.9454 H 1 UNK 0.0234 89 H25 7.5067 -5.4435 -1.3895 H 1 UNK 0.0234 90 H26 7.1423 -6.8211 -2.4006 H 1 UNK 0.0234 91 H27 11.8778 -3.3617 2.3164 H 1 UNK 0.0234 92 H28 13.4926 -3.9020 1.9247 H 1 UNK 0.0234 93 H29 12.5605 -4.7434 3.1398 H 1 UNK 0.0234 94 H30 13.8439 -2.8994 1.0466 H 1 UNK 0.0236 95 H31 13.0087 -1.9324 -0.1453 H 1 UNK 0.0236 96 H32 14.6823 -2.3697 -0.3920 H 1 UNK 0.0236 97 H33 9.5773 -3.9911 0.9655 H 1 UNK 0.2098 98 H34 7.7945 -9.0362 3.9038 H 1 UNK 0.0342 99 H35 6.1293 -9.2967 3.4430 H 1 UNK 0.0342 100 H36 6.5442 -7.9774 4.5109 H 1 UNK 0.0342 101 H37 16.3416 -11.4953 -3.2325 H 1 UNK 0.2923 102 H38 15.7518 -11.8902 -3.7373 H 1 UNK 0.2922 103 H39 10.6461 -8.3557 1.3987 H 1 UNK 0.0234 104 H40 11.7084 -7.6859 0.1837 H 1 UNK 0.0234 105 H41 10.2523 -8.5247 -0.2953 H 1 UNK 0.0234 106 H42 11.9131 -10.9900 1.5550 H 1 UNK 0.2922 107 H43 14.7080 -9.1533 2.6812 H 1 UNK 0.0853 108 H44 16.6193 -12.0988 0.7644 H 1 UNK 0.0533 109 H45 16.1625 -12.5016 2.4372 H 1 UNK 0.0533 110 H46 17.7306 -14.1169 1.2408 H 1 UNK 0.0831 111 H47 18.1667 -13.5837 2.8562 H 1 UNK 0.0831 112 H48 20.0034 -13.5208 1.3088 H 1 UNK 0.2037 113 H49 20.7431 -11.3760 1.9342 H 1 UNK 0.0831 114 H50 19.8054 -12.0985 3.2334 H 1 UNK 0.0831 115 H51 18.9836 -9.9437 1.3237 H 1 UNK 0.0533 116 H52 18.9861 -9.9408 3.1042 H 1 UNK 0.0533 117 H53 18.5216 -11.4907 -0.0863 H 1 UNK 0.0851 118 H54 18.2707 -13.0860 -1.8433 H 1 UNK 0.0320 119 H55 18.1179 -14.1313 -0.4828 H 1 UNK 0.0320 120 H56 20.0419 -14.4308 -2.4452 H 1 UNK 0.0267 121 H57 20.2259 -15.0761 -0.8513 H 1 UNK 0.0267 122 H58 21.7473 -12.9678 -2.0720 H 1 UNK 0.0267 123 H59 21.9564 -13.5966 -0.4751 H 1 UNK 0.0267 124 H60 20.5261 -11.1554 -1.3452 H 1 UNK 0.0320 125 H61 21.2129 -11.4849 0.2002 H 1 UNK 0.0320 126 H62 11.2513 -13.5546 -4.3452 H 1 UNK 0.0280 127 H63 12.8992 -14.1033 -4.5363 H 1 UNK 0.0280 128 H64 12.4144 -12.5528 -5.1800 H 1 UNK 0.0280 @BOND 1 1 2 ar 2 1 8 ar 3 2 48 ar 4 2 3 ar 5 3 5 ar 6 3 4 1 7 4 24 2 8 7 5 ar 9 6 25 1 10 6 35 1 11 8 7 ar 12 7 63 1 13 8 44 1 14 9 6 1 15 9 38 1 16 10 9 1 17 10 45 1 18 11 12 1 19 11 36 1 20 12 10 1 21 12 39 1 22 13 11 1 23 13 14 1 24 15 13 1 25 15 37 1 26 16 15 1 27 17 18 2 28 17 32 1 29 18 19 1 30 19 16 2 31 20 17 1 32 20 46 2 33 21 1 ar 34 22 21 ar 35 21 43 1 36 23 22 1 37 23 20 am 38 25 33 1 39 25 26 1 40 26 27 2 41 27 28 1 42 28 29 1 43 29 4 1 44 29 30 1 45 29 31 1 46 30 5 1 47 33 34 1 48 38 40 1 49 40 41 1 50 40 42 2 51 22 47 ar 52 47 48 ar 53 47 50 1 54 48 49 1 55 50 51 2 56 51 52 1 57 52 53 1 58 53 54 1 59 54 55 1 60 55 56 1 61 55 58 1 62 56 57 1 63 57 52 1 64 58 59 1 65 59 60 1 66 60 61 1 67 61 62 1 68 62 58 1 69 6 64 1 70 9 65 1 71 10 66 1 72 11 67 1 73 12 68 1 74 13 69 1 75 14 70 1 76 15 71 1 77 16 72 1 78 18 73 1 79 19 74 1 80 23 75 1 81 25 76 1 82 26 77 1 83 27 78 1 84 31 79 1 85 31 80 1 86 31 81 1 87 32 82 1 88 32 83 1 89 32 84 1 90 34 85 1 91 34 86 1 92 34 87 1 93 35 88 1 94 35 89 1 95 35 90 1 96 36 91 1 97 36 92 1 98 36 93 1 99 37 94 1 100 37 95 1 101 37 96 1 102 39 97 1 103 41 98 1 104 41 99 1 105 41 100 1 106 43 101 1 107 44 102 1 108 45 103 1 109 45 104 1 110 45 105 1 111 49 106 1 112 50 107 1 113 53 108 1 114 53 109 1 115 54 110 1 116 54 111 1 117 55 112 1 118 56 113 1 119 56 114 1 120 57 115 1 121 57 116 1 122 58 117 1 123 59 118 1 124 59 119 1 125 60 120 1 126 60 121 1 127 61 122 1 128 61 123 1 129 62 124 1 130 62 125 1 131 63 126 1 132 63 127 1 133 63 128 1 @MOLECULE FDBD01048 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6080 0.0129 -1.9613 O.2 1 UNK -0.2756 2 O1 2.8869 -0.7536 0.5572 O.2 1 UNK -0.2740 3 N -0.4043 0.0188 0.0618 N.am 1 UNK -0.2899 4 N1 1.3881 -2.0416 -0.6127 N.am 1 UNK -0.3278 5 C -0.6702 -0.3064 1.4430 C.3 1 UNK 0.0159 6 C1 0.9318 0.3256 -0.4010 C.3 1 UNK 0.1017 7 C2 -2.1787 -0.1961 1.5381 C.3 1 UNK -0.0289 8 C3 -2.6618 -0.5715 0.1423 C.3 1 UNK 0.0256 9 C4 -1.5260 -0.1295 -0.7505 C.2 1 UNK 0.2162 10 C5 1.4522 1.6489 0.1687 C.3 1 UNK -0.0286 11 C6 1.8419 -0.8530 -0.0815 C.2 1 UNK 0.2310 12 C7 0.5481 2.8456 -0.1041 C.3 1 UNK -0.0631 13 H 1.8980 -2.8714 -0.4692 H 1 UNK 0.1450 14 H1 0.5541 -2.0605 -1.1356 H 1 UNK 0.1450 15 H2 -0.1920 0.3894 2.1003 H 1 UNK 0.0465 16 H3 -0.3003 -1.2694 1.7270 H 1 UNK 0.0465 17 H4 0.9155 0.4691 -1.4612 H 1 UNK 0.0596 18 H5 -2.4726 0.8022 1.7871 H 1 UNK 0.0285 19 H6 -2.5913 -0.8234 2.3004 H 1 UNK 0.0285 20 H7 -3.5654 -0.0535 -0.1026 H 1 UNK 0.0359 21 H8 -2.8900 -1.6123 0.0445 H 1 UNK 0.0359 22 H9 2.4105 1.8468 -0.2642 H 1 UNK 0.0285 23 H10 1.4936 1.5309 1.2314 H 1 UNK 0.0285 24 H11 0.4753 3.0043 -1.1598 H 1 UNK 0.0230 25 H12 0.9603 3.7172 0.3600 H 1 UNK 0.0230 26 H13 -0.4259 2.6553 0.2960 H 1 UNK 0.0230 @BOND 1 1 9 2 2 2 11 2 3 3 5 1 4 3 6 1 5 3 9 am 6 4 11 am 7 5 7 1 8 6 10 1 9 6 11 1 10 7 8 1 11 8 9 1 12 10 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 12 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBD01049 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9271 -3.2972 1.0267 O.3 1 UNK -0.3889 2 O1 -2.3839 -2.5948 -1.3015 O.3 1 UNK -0.3889 3 O2 0.2115 1.6785 0.4226 O.3 1 UNK -0.4889 4 O3 2.5068 3.1983 0.9911 O.3 1 UNK -0.3831 5 N 3.0987 -0.0098 -0.7595 N.4 1 UNK 0.2327 6 C -1.7461 -2.1332 0.9846 C.3 1 UNK 0.0854 7 C1 -2.8998 -2.3680 0.0114 C.3 1 UNK 0.0853 8 C2 -0.9035 -0.9276 0.5658 C.3 1 UNK 0.0046 9 C3 -3.8362 -1.1575 -0.0098 C.3 1 UNK 0.0013 10 C4 -1.7388 0.2794 0.2228 C.ar 1 UNK 0.0001 11 C5 -3.1092 0.1672 -0.0793 C.ar 1 UNK -0.0381 12 C6 -1.1193 1.5367 0.1554 C.ar 1 UNK 0.1241 13 C7 3.6582 -1.2757 -0.3056 C.3 1 UNK -0.0203 14 C8 -3.8377 1.3213 -0.4076 C.ar 1 UNK -0.0580 15 C9 2.4669 2.2998 -0.1213 C.3 1 UNK 0.1285 16 C10 3.0417 0.9551 0.3302 C.3 1 UNK -0.0033 17 C11 1.0272 2.2038 -0.6213 C.3 1 UNK 0.1204 18 C12 -1.8528 2.6735 -0.1818 C.ar 1 UNK -0.0196 19 C13 -3.2120 2.5665 -0.4606 C.ar 1 UNK -0.0580 20 C14 3.7032 -2.2436 -1.4926 C.3 1 UNK -0.0193 21 C15 5.0751 -1.0224 0.2203 C.3 1 UNK -0.0193 22 C16 2.7771 -1.8505 0.8099 C.3 1 UNK -0.0193 23 H -1.4634 -4.0605 1.2925 H 1 UNK 0.2099 24 H1 -1.7905 -3.3620 -1.2877 H 1 UNK 0.2099 25 H2 3.4174 3.2678 1.3181 H 1 UNK 0.2102 26 H3 2.1555 -0.1696 -1.1135 H 1 UNK 0.2020 27 H4 3.6972 0.3653 -1.4953 H 1 UNK 0.2020 28 H5 -2.1537 -1.9322 1.9533 H 1 UNK 0.0622 29 H6 -3.4509 -3.2264 0.3343 H 1 UNK 0.0622 30 H7 -0.3241 -1.1972 -0.2924 H 1 UNK 0.0340 31 H8 -0.2835 -0.6641 1.3971 H 1 UNK 0.0340 32 H9 -4.4288 -1.1722 0.8810 H 1 UNK 0.0339 33 H10 -4.4319 -1.2362 -0.8951 H 1 UNK 0.0339 34 H11 -4.8466 1.2476 -0.6118 H 1 UNK 0.0620 35 H12 3.0607 2.6448 -0.9418 H 1 UNK 0.0681 36 H13 4.0317 1.1113 0.7049 H 1 UNK 0.0841 37 H14 2.3980 0.5592 1.0877 H 1 UNK 0.0841 38 H15 0.6766 3.1766 -0.8964 H 1 UNK 0.0725 39 H16 0.9817 1.5615 -1.4758 H 1 UNK 0.0725 40 H17 -1.3879 3.5939 -0.2246 H 1 UNK 0.0654 41 H18 -3.7565 3.4080 -0.7064 H 1 UNK 0.0619 42 H19 4.3201 -1.8330 -2.2644 H 1 UNK 0.0287 43 H20 2.7128 -2.3926 -1.8691 H 1 UNK 0.0287 44 H21 4.1081 -3.1811 -1.1732 H 1 UNK 0.0287 45 H22 5.6809 -0.6218 -0.5655 H 1 UNK 0.0287 46 H23 5.4984 -1.9435 0.5627 H 1 UNK 0.0287 47 H24 5.0353 -0.3251 1.0309 H 1 UNK 0.0287 48 H25 1.7910 -2.0234 0.4322 H 1 UNK 0.0287 49 H26 2.7312 -1.1554 1.6221 H 1 UNK 0.0287 50 H27 3.1943 -2.7738 1.1539 H 1 UNK 0.0287 @BOND 1 1 6 1 2 2 7 1 3 3 12 1 4 3 17 1 5 4 15 1 6 5 13 1 7 5 16 1 8 6 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 9 11 1 13 10 11 ar 14 10 12 ar 15 11 14 ar 16 12 18 ar 17 13 20 1 18 13 21 1 19 13 22 1 20 14 19 ar 21 15 16 1 22 15 17 1 23 18 19 ar 24 1 23 1 25 2 24 1 26 4 25 1 27 5 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 @MOLECULE FDBD01050 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6717 1.7820 -0.0134 O.2 1 UNK -0.2864 2 O1 2.6714 1.7825 0.0118 O.2 1 UNK -0.2864 3 O2 -2.7582 4.3322 -0.0141 O.3 1 UNK -0.5060 4 O3 2.7575 4.3326 0.0161 O.3 1 UNK -0.5060 5 O4 -9.3289 -3.8626 0.0368 O.3 1 UNK -0.3898 6 O5 9.3293 -3.8621 -0.0309 O.3 1 UNK -0.3898 7 N -2.8079 -0.8013 -0.0142 N.pl3 1 UNK -0.3382 8 N1 2.8079 -0.8013 0.0117 N.pl3 1 UNK -0.3382 9 N2 -5.7402 -3.0499 -0.0213 N.4 1 UNK 0.2297 10 N3 5.7404 -3.0497 0.0223 N.4 1 UNK 0.2297 11 C -0.6982 0.4966 -0.0048 C.ar 1 UNK 0.0558 12 C1 0.6983 0.4968 0.0012 C.ar 1 UNK 0.0558 13 C2 -1.3963 -0.7169 -0.0085 C.ar 1 UNK 0.0390 14 C3 1.3966 -0.7167 0.0038 C.ar 1 UNK 0.0390 15 C4 -0.6984 3.0428 -0.0032 C.ar 1 UNK 0.0780 16 C5 0.6981 3.0429 0.0033 C.ar 1 UNK 0.0780 17 C6 -1.4475 1.7697 -0.0072 C.2 1 UNK 0.1999 18 C7 1.4474 1.7699 0.0055 C.2 1 UNK 0.1999 19 C8 -0.6964 -1.9238 -0.0061 C.ar 1 UNK -0.0384 20 C9 0.6969 -1.9238 0.0001 C.ar 1 UNK -0.0384 21 C10 -3.5077 -2.0464 -0.0176 C.3 1 UNK 0.0492 22 C11 3.5079 -2.0463 0.0156 C.3 1 UNK 0.0492 23 C12 -1.3967 4.2563 -0.0057 C.ar 1 UNK 0.1286 24 C13 1.3962 4.2565 0.0078 C.ar 1 UNK 0.1286 25 C14 -5.0090 -1.7894 0.0096 C.3 1 UNK -0.0178 26 C15 5.0092 -1.7892 -0.0092 C.3 1 UNK -0.0178 27 C16 -0.6970 5.4632 -0.0015 C.ar 1 UNK -0.0160 28 C17 0.6964 5.4634 0.0053 C.ar 1 UNK -0.0160 29 C18 -7.1777 -2.8177 -0.0064 C.3 1 UNK -0.0099 30 C19 7.1779 -2.8174 0.0096 C.3 1 UNK -0.0099 31 C20 -7.9343 -4.1364 0.0052 C.3 1 UNK 0.0840 32 C21 7.9347 -4.1361 -0.0013 C.3 1 UNK 0.0840 33 H -3.2711 3.5481 -0.0172 H 1 UNK 0.2922 34 H1 3.2706 3.5485 0.0181 H 1 UNK 0.2922 35 H2 -9.8223 -4.6977 0.0445 H 1 UNK 0.2096 36 H3 9.8228 -4.6972 -0.0381 H 1 UNK 0.2096 37 H4 -3.3302 0.0332 -0.0159 H 1 UNK 0.1463 38 H5 3.3302 0.0332 0.0146 H 1 UNK 0.1463 39 H6 -5.4832 -3.6051 0.7949 H 1 UNK 0.2015 40 H7 -5.4992 -3.5453 -0.8797 H 1 UNK 0.2015 41 H8 5.4846 -3.6046 -0.7945 H 1 UNK 0.2015 42 H9 5.4981 -3.5455 0.8801 H 1 UNK 0.2015 43 H10 -1.2115 -2.8180 -0.0089 H 1 UNK 0.0637 44 H11 1.2121 -2.8180 0.0020 H 1 UNK 0.0637 45 H12 -3.2280 -2.6143 0.8450 H 1 UNK 0.0514 46 H13 -3.2568 -2.5924 -0.9030 H 1 UNK 0.0514 47 H14 3.2296 -2.6139 -0.8477 H 1 UNK 0.0514 48 H15 3.2558 -2.5927 0.9004 H 1 UNK 0.0514 49 H16 -5.2597 -1.2581 0.9039 H 1 UNK 0.0829 50 H17 -5.2780 -1.2106 -0.8492 H 1 UNK 0.0829 51 H18 5.2613 -1.2575 -0.9029 H 1 UNK 0.0829 52 H19 5.2768 -1.2107 0.8503 H 1 UNK 0.0829 53 H20 -1.2123 6.3574 -0.0034 H 1 UNK 0.0655 54 H21 1.2115 6.3577 0.0085 H 1 UNK 0.0655 55 H22 -7.4530 -2.2623 -0.8786 H 1 UNK 0.0836 56 H23 -7.4287 -2.2690 0.8772 H 1 UNK 0.0836 57 H24 7.4518 -2.2623 0.8824 H 1 UNK 0.0836 58 H25 7.4301 -2.2684 -0.8735 H 1 UNK 0.0836 59 H26 -7.6971 -4.6951 -0.8760 H 1 UNK 0.0610 60 H27 -7.6559 -4.7084 0.8656 H 1 UNK 0.0610 61 H28 7.6964 -4.6951 0.8794 H 1 UNK 0.0610 62 H29 7.6576 -4.7079 -0.8622 H 1 UNK 0.0610 @BOND 1 1 17 2 2 2 18 2 3 3 23 1 4 4 24 1 5 5 31 1 6 6 32 1 7 7 13 1 8 7 21 1 9 8 14 1 10 8 22 1 11 9 25 1 12 9 29 1 13 10 26 1 14 10 30 1 15 11 12 ar 16 11 13 ar 17 11 17 1 18 12 14 ar 19 12 18 1 20 13 19 ar 21 14 20 ar 22 15 16 ar 23 15 17 1 24 15 23 ar 25 16 18 1 26 16 24 ar 27 19 20 ar 28 21 25 1 29 22 26 1 30 23 27 ar 31 24 28 ar 32 27 28 ar 33 29 31 1 34 30 32 1 35 3 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 30 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 32 61 1 64 32 62 1 @MOLECULE FDBD01051 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.7272 -0.8101 0.3800 F 1 UNK -0.2055 2 O -2.4026 2.4685 -1.1280 O.2 1 UNK -0.2697 3 O1 4.2769 -0.5993 -0.0985 O.3 1 UNK -0.4603 4 O2 3.3604 1.2760 0.8720 O.2 1 UNK -0.2431 5 N -0.1915 -0.8919 -0.1417 N.4 1 UNK -0.1438 6 N1 -0.4710 2.0975 0.0939 N.am 1 UNK -0.2902 7 N2 1.8624 -1.6872 -0.5484 N.4 1 UNK -0.2973 8 C 0.7021 0.0517 0.3185 C.3 1 UNK 0.2389 9 C1 0.2773 1.2748 1.0277 C.3 1 UNK 0.1022 10 C2 -1.6044 -0.8208 -0.0604 C.3 1 UNK 0.2270 11 C3 -2.3040 0.4039 -0.0578 C.3 1 UNK 0.1111 12 C4 1.9504 -0.4535 0.0317 C.3 1 UNK 0.1980 13 C5 -1.7263 1.7397 -0.3990 C.2 1 UNK 0.2533 14 C6 0.5732 -1.9354 -0.6165 C.3 1 UNK 0.2520 15 C7 -2.3191 -2.0274 0.0457 C.3 1 UNK 0.0137 16 C8 0.1362 3.3646 -0.2941 C.3 1 UNK 0.0040 17 C9 -3.7029 0.3852 0.0966 C.3 1 UNK -0.0080 18 C10 -3.7059 -2.0218 0.1969 C.3 1 UNK -0.0202 19 C11 3.2102 0.1666 0.3143 C.2 1 UNK 0.3621 20 C12 -4.3960 -0.8170 0.2332 C.3 1 UNK 0.1245 21 C13 5.5936 -0.0858 0.1301 C.3 1 UNK 0.0900 22 C14 6.6082 -1.0784 -0.3962 C.3 1 UNK -0.0306 23 H 2.6017 -2.2635 -0.8492 H 1 UNK 0.1713 24 H1 -0.3425 1.0151 1.8604 H 1 UNK 0.0575 25 H2 1.1301 1.8082 1.3926 H 1 UNK 0.0575 26 H3 0.1776 -2.8145 -0.9848 H 1 UNK 0.1603 27 H4 -1.8126 -2.9259 0.0114 H 1 UNK 0.0684 28 H5 1.0904 3.4628 0.1800 H 1 UNK 0.0429 29 H6 -0.4976 4.1715 0.0093 H 1 UNK 0.0429 30 H7 0.2615 3.3895 -1.3564 H 1 UNK 0.0429 31 H8 -4.2241 1.2758 0.1089 H 1 UNK 0.0656 32 H9 -4.2192 -2.9131 0.2818 H 1 UNK 0.0648 33 H10 5.7448 0.0595 1.1794 H 1 UNK 0.0695 34 H11 5.7089 0.8507 -0.3744 H 1 UNK 0.0695 35 H12 6.4891 -2.0130 0.1110 H 1 UNK 0.0262 36 H13 7.5957 -0.7034 -0.2257 H 1 UNK 0.0262 37 H14 6.4569 -1.2204 -1.4459 H 1 UNK 0.0262 @BOND 1 1 20 1 2 2 13 2 3 3 19 1 4 3 21 1 5 4 19 2 6 5 8 1 7 5 10 1 8 5 14 1 9 6 9 1 10 6 13 am 11 6 16 1 12 7 12 1 13 7 14 1 14 8 9 1 15 8 12 1 16 10 11 1 17 10 15 1 18 11 13 1 19 11 17 1 20 12 19 1 21 15 18 1 22 17 20 1 23 18 20 1 24 21 22 1 25 7 23 1 26 9 24 1 27 9 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 21 33 1 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @MOLECULE FDBD01052 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.4639 0.8671 0.1850 Cl 1 UNK -0.1237 2 O 0.7531 1.8292 -0.2064 O.2 1 UNK -0.2508 3 O1 2.3266 -2.4947 -0.2491 O.2 1 UNK -0.1256 4 N -0.6674 0.0797 0.2488 N.am 1 UNK -0.2950 5 N1 1.6090 -0.3242 -0.2464 N.am 1 UNK -0.1401 6 N2 1.3345 -1.7795 -0.0728 N.2 1 UNK 0.0527 7 C -1.8287 0.9156 0.4569 C.3 1 UNK 0.0246 8 C1 -2.5621 1.1780 -0.8627 C.3 1 UNK -0.0345 9 C2 -2.7677 0.3041 1.5022 C.3 1 UNK -0.0345 10 C3 -3.2935 -0.0601 -1.3815 C.3 1 UNK -0.0514 11 C4 -3.4987 -0.9327 0.9795 C.3 1 UNK -0.0514 12 C5 -4.2298 -0.6438 -0.3279 C.3 1 UNK -0.0529 13 C6 0.5778 0.6132 -0.0778 C.2 1 UNK 0.3244 14 C7 2.9637 0.0913 -0.5875 C.3 1 UNK 0.0557 15 C8 3.8193 0.3568 0.6397 C.3 1 UNK 0.0405 16 H -0.7592 -0.8962 0.3407 H 1 UNK 0.1506 17 H1 -1.4916 1.8582 0.8347 H 1 UNK 0.0499 18 H2 -1.8478 1.4874 -1.5968 H 1 UNK 0.0283 19 H3 -3.2945 1.9369 -0.6825 H 1 UNK 0.0283 20 H4 -3.4934 1.0385 1.7832 H 1 UNK 0.0283 21 H5 -2.1715 0.0009 2.3374 H 1 UNK 0.0283 22 H6 -2.5713 -0.8015 -1.6528 H 1 UNK 0.0266 23 H7 -3.8815 0.2292 -2.2274 H 1 UNK 0.0266 24 H8 -4.2107 -1.2505 1.7123 H 1 UNK 0.0266 25 H9 -2.7727 -1.6967 0.7946 H 1 UNK 0.0266 26 H10 -4.6460 -1.5561 -0.7012 H 1 UNK 0.0265 27 H11 -4.9971 0.0749 -0.1290 H 1 UNK 0.0265 28 H12 2.9111 0.9878 -1.1692 H 1 UNK 0.0498 29 H13 3.4199 -0.7073 -1.1343 H 1 UNK 0.0498 30 H14 3.3631 1.1300 1.2219 H 1 UNK 0.0446 31 H15 3.8911 -0.5498 1.2035 H 1 UNK 0.0446 @BOND 1 1 15 1 2 2 13 2 3 3 6 2 4 4 7 1 5 4 13 am 6 5 6 1 7 5 13 am 8 5 14 1 9 7 8 1 10 7 9 1 11 8 10 1 12 9 11 1 13 10 12 1 14 11 12 1 15 14 15 1 16 4 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 @MOLECULE FDBD01053 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.2518 -4.4075 -0.0183 F 1 UNK -0.1659 2 F1 -0.1077 -3.7789 -1.5870 F 1 UNK -0.1659 3 F2 1.7803 -2.7372 -1.3064 F 1 UNK -0.1659 4 O 0.3252 1.9310 0.4754 O.2 1 UNK -0.3933 5 O1 6.7130 0.8300 -0.1649 O.co2 1 UNK -0.5498 6 O2 4.9594 0.2705 -1.4934 O.co2 1 UNK -0.5498 7 N -1.0180 2.0721 0.1014 N.2 1 UNK -0.0839 8 N1 -4.9963 2.1266 -1.0428 N.ar 1 UNK -0.2626 9 C 2.4299 3.0855 0.7103 C.3 1 UNK -0.0158 10 C1 3.1822 2.0473 -0.1318 C.3 1 UNK -0.0448 11 C2 0.9617 3.1904 0.3141 C.3 1 UNK 0.1179 12 C3 4.6626 1.9554 0.2412 C.3 1 UNK -0.0131 13 C4 -1.0758 -0.2967 0.7294 C.ar 1 UNK 0.0047 14 C5 -1.6807 0.9575 0.2192 C.2 1 UNK 0.1183 15 C6 -0.4811 -1.1653 -0.1641 C.ar 1 UNK -0.0408 16 C7 0.0880 -2.3444 0.3169 C.ar 1 UNK 0.0554 17 C8 -3.1213 0.9370 -0.1869 C.ar 1 UNK 0.0222 18 C9 -1.1250 -0.5588 2.0841 C.ar 1 UNK -0.0524 19 C10 5.4240 0.9389 -0.5806 C.2 1 UNK 0.0418 20 C11 0.0504 -2.6308 1.6814 C.ar 1 UNK -0.0501 21 C12 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0606 22 C13 0.7377 -3.2985 -0.6278 C.3 1 UNK 0.4174 23 C14 -3.8342 -0.2255 -0.0780 C.ar 1 UNK -0.0496 24 C15 -3.7009 2.0769 -0.6592 C.ar 1 UNK 0.0368 25 C16 -5.1703 -0.2140 -0.4630 C.ar 1 UNK -0.0430 26 C17 -5.6991 0.9768 -0.9343 C.ar 1 UNK 0.0276 27 H 2.8929 4.0406 0.5748 H 1 UNK 0.0299 28 H1 2.4737 2.7743 1.7331 H 1 UNK 0.0299 29 H2 3.1042 2.3200 -1.1635 H 1 UNK 0.0270 30 H3 2.7387 1.0918 0.0560 H 1 UNK 0.0270 31 H4 0.4776 3.9145 0.9355 H 1 UNK 0.0723 32 H5 0.8945 3.4898 -0.7109 H 1 UNK 0.0723 33 H6 4.7366 1.6822 1.2731 H 1 UNK 0.0325 34 H7 5.0990 2.9126 0.0456 H 1 UNK 0.0325 35 H8 -0.4580 -0.9455 -1.1722 H 1 UNK 0.0630 36 H9 -1.5757 0.1073 2.7307 H 1 UNK 0.0624 37 H10 0.4713 -3.5033 2.0373 H 1 UNK 0.0623 38 H11 -0.5837 -1.9499 3.5746 H 1 UNK 0.0618 39 H12 -3.3927 -1.0869 0.2799 H 1 UNK 0.0625 40 H13 -3.1296 2.9337 -0.7264 H 1 UNK 0.0836 41 H14 -5.7498 -1.0656 -0.3997 H 1 UNK 0.0633 42 H15 -6.6907 0.9867 -1.2202 H 1 UNK 0.0829 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 7 1 5 4 11 1 6 5 19 ar 7 6 19 ar 8 7 14 2 9 8 24 ar 10 8 26 ar 11 9 10 1 12 9 11 1 13 10 12 1 14 12 19 1 15 13 14 1 16 13 15 ar 17 13 18 ar 18 14 17 1 19 15 16 ar 20 16 20 ar 21 16 22 1 22 17 23 ar 23 17 24 ar 24 18 21 ar 25 20 21 ar 26 23 25 ar 27 25 26 ar 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 15 35 1 37 18 36 1 38 20 37 1 39 21 38 1 40 23 39 1 41 24 40 1 42 25 41 1 43 26 42 1 @MOLECULE FDBD01054 61 64 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.5941 -2.1391 0.7648 F 1 UNK -0.2335 2 F1 2.1389 2.2568 0.0477 F 1 UNK -0.2335 3 O -2.9128 2.5862 -0.4114 O.2 1 UNK -0.2958 4 O1 -5.2757 1.7831 -1.0969 O.co2 1 UNK -0.5489 5 O2 -6.0706 0.1645 0.3099 O.co2 1 UNK -0.5489 6 N -2.1301 -1.3323 0.3944 N.4 1 UNK 0.2432 7 N1 2.6677 -0.3892 0.5916 N.4 1 UNK 0.2497 8 N2 5.2214 0.0533 -0.5669 N.4 1 UNK 0.2384 9 N3 -0.3740 3.2088 -0.3335 N.4 1 UNK 0.2236 10 C -1.9668 -2.7739 0.6828 C.3 1 UNK -0.0201 11 C1 -1.0586 -3.6208 -0.1453 C.3 1 UNK -0.0046 12 C2 -2.5455 -3.8064 -0.2266 C.3 1 UNK -0.0046 13 C3 -1.0246 -0.4384 0.3114 C.3 1 UNK 0.0318 14 C4 4.2037 -0.7358 -1.2783 C.3 1 UNK 0.0158 15 C5 4.6120 1.0683 0.3067 C.3 1 UNK 0.0158 16 C6 3.2424 -1.4157 -0.2848 C.3 1 UNK 0.0125 17 C7 3.6675 0.3987 1.3161 C.3 1 UNK 0.0125 18 C8 1.3623 0.0504 0.4066 C.3 1 UNK 0.0539 19 C9 -3.4111 -0.8524 0.2018 C.3 1 UNK -0.0163 20 C10 -1.2532 0.9267 0.0333 C.3 1 UNK 0.1091 21 C11 0.3031 -0.8572 0.4961 C.3 1 UNK 0.1887 22 C12 -0.1913 1.8351 -0.0560 C.3 1 UNK 0.0280 23 C13 -3.7372 0.4181 -0.0659 C.3 1 UNK 0.0973 24 C14 1.1155 1.3924 0.1314 C.3 1 UNK 0.1885 25 C15 -2.6423 1.4164 -0.1693 C.2 1 UNK 0.1609 26 C16 4.9011 -1.7783 -2.1492 C.3 1 UNK -0.0167 27 C17 5.7171 1.8337 1.0305 C.3 1 UNK -0.0167 28 C18 -5.1532 0.7469 -0.2407 C.2 1 UNK 0.0571 29 H -1.1125 -1.3450 0.4629 H 1 UNK 0.2041 30 H1 2.2270 -0.8932 1.3611 H 1 UNK 0.2043 31 H2 5.8154 0.5206 -1.2518 H 1 UNK 0.2023 32 H3 5.7655 -0.5824 0.0164 H 1 UNK 0.2023 33 H4 -1.3687 3.4030 -0.4488 H 1 UNK 0.1998 34 H5 0.1214 3.4512 -1.1915 H 1 UNK 0.1998 35 H6 -0.0066 3.7636 0.4395 H 1 UNK 0.1998 36 H7 -2.0516 -2.5553 1.7268 H 1 UNK 0.0851 37 H8 -0.4504 -4.3678 0.3205 H 1 UNK 0.0322 38 H9 -0.2793 -3.4285 -0.8528 H 1 UNK 0.0322 39 H10 -3.0750 -3.5081 -1.1072 H 1 UNK 0.0322 40 H11 -3.2135 -4.6335 -0.1060 H 1 UNK 0.0322 41 H12 -1.2067 -1.4770 0.4933 H 1 UNK 0.0891 42 H13 3.6224 -0.0844 -1.8969 H 1 UNK 0.0901 43 H14 4.0385 1.7529 -0.2826 H 1 UNK 0.0901 44 H15 2.4598 -1.9097 -0.8219 H 1 UNK 0.0871 45 H16 3.7732 -2.1381 0.2994 H 1 UNK 0.0871 46 H17 4.2302 -0.2433 1.9611 H 1 UNK 0.0871 47 H18 3.1783 1.1483 1.9023 H 1 UNK 0.0871 48 H19 0.3670 0.4199 0.5399 H 1 UNK 0.0913 49 H20 -3.9415 -1.0967 1.0984 H 1 UNK 0.0825 50 H21 -3.6390 -1.3050 -0.7406 H 1 UNK 0.0825 51 H22 -0.4273 0.2706 0.2130 H 1 UNK 0.0492 52 H23 -0.7178 -0.5824 0.3316 H 1 UNK 0.0768 53 H24 -1.2547 1.7241 -0.0980 H 1 UNK 0.0890 54 H25 -4.0015 1.4329 -0.2784 H 1 UNK 0.0491 55 H26 0.5972 2.2751 -0.1802 H 1 UNK 0.0768 56 H27 5.4822 -2.4293 -1.5300 H 1 UNK 0.0286 57 H28 5.5426 -1.2861 -2.8500 H 1 UNK 0.0286 58 H29 4.1672 -2.3500 -2.6779 H 1 UNK 0.0286 59 H30 6.2939 1.1534 1.6215 H 1 UNK 0.0286 60 H31 5.2800 2.5757 1.6655 H 1 UNK 0.0286 61 H32 6.3519 2.3084 0.3117 H 1 UNK 0.0286 @BOND 1 1 21 1 2 2 24 1 3 3 25 2 4 4 28 ar 5 5 28 ar 6 6 10 1 7 6 13 1 8 6 19 1 9 7 16 1 10 7 17 1 11 7 18 1 12 8 14 1 13 8 15 1 14 9 22 1 15 10 11 1 16 10 12 1 17 11 12 1 18 13 20 1 19 13 21 1 20 14 16 1 21 14 26 1 22 15 17 1 23 15 27 1 24 18 21 1 25 18 24 1 26 19 23 1 27 20 22 1 28 20 25 1 29 22 24 1 30 23 25 1 31 23 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 26 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 27 61 1 @MOLECULE FDBD01055 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1856 0.7939 -0.7890 O.3 1 UNK -0.5068 2 N -3.0534 1.1880 1.0369 N.4 1 UNK 0.2216 3 C -0.6139 1.2470 0.3279 C.3 1 UNK 0.0362 4 C1 -1.7366 0.5547 1.1685 C.3 1 UNK -0.0116 5 C2 -1.8011 -0.9809 1.0612 C.3 1 UNK 0.0067 6 C3 -1.0465 1.6496 -1.1215 C.3 1 UNK -0.0384 7 C4 -0.4464 -1.5753 1.4561 C.3 1 UNK -0.0194 8 C5 0.6858 0.4162 0.3191 C.ar 1 UNK -0.0295 9 C6 -2.4129 -1.6023 -0.2074 C.3 1 UNK -0.0448 10 C7 0.7406 -0.8975 0.8274 C.ar 1 UNK -0.0428 11 C8 -1.6934 0.6361 -2.0706 C.3 1 UNK -0.0521 12 C9 -0.2979 2.5953 1.0596 C.3 1 UNK -0.0504 13 C10 -1.5381 -1.8679 -1.4327 C.3 1 UNK -0.0526 14 C11 -0.9718 -0.6916 -2.2260 C.3 1 UNK -0.0530 15 C12 1.8714 0.9585 -0.2250 C.ar 1 UNK -0.0160 16 C13 1.9549 -1.6104 0.8045 C.ar 1 UNK -0.0548 17 C14 3.0655 0.2362 -0.2532 C.ar 1 UNK 0.1172 18 C15 3.1081 -1.0496 0.2644 C.ar 1 UNK -0.0199 19 H 4.1552 1.6628 -1.1383 H 1 UNK 0.2921 20 H1 -2.9533 2.2001 1.1152 H 1 UNK 0.1997 21 H2 -3.6691 0.8491 1.7761 H 1 UNK 0.1997 22 H3 -3.4533 0.9552 0.1279 H 1 UNK 0.1997 23 H4 -1.4167 0.7314 2.1742 H 1 UNK 0.0861 24 H5 -2.5521 -1.2716 1.7658 H 1 UNK 0.0359 25 H6 -0.1647 2.0042 -1.6129 H 1 UNK 0.0276 26 H7 -1.8438 2.3402 -0.9418 H 1 UNK 0.0276 27 H8 -0.4359 -2.6049 1.1652 H 1 UNK 0.0318 28 H9 -0.3505 -1.4375 2.5128 H 1 UNK 0.0318 29 H10 -3.1962 -0.9460 -0.5247 H 1 UNK 0.0270 30 H11 -2.6899 -2.5853 0.1120 H 1 UNK 0.0270 31 H12 -1.7564 1.0887 -3.0381 H 1 UNK 0.0266 32 H13 -2.6406 0.3981 -1.6335 H 1 UNK 0.0266 33 H14 -1.1790 3.2018 1.0860 H 1 UNK 0.0240 34 H15 0.4763 3.1137 0.5335 H 1 UNK 0.0240 35 H16 0.0249 2.3915 2.0592 H 1 UNK 0.0240 36 H17 -2.1253 -2.4478 -2.1137 H 1 UNK 0.0265 37 H18 -0.6673 -2.3342 -1.0215 H 1 UNK 0.0265 38 H19 0.0428 -0.5490 -1.9176 H 1 UNK 0.0265 39 H20 -1.0878 -0.9600 -3.2553 H 1 UNK 0.0265 40 H21 1.8542 1.9149 -0.6123 H 1 UNK 0.0657 41 H22 1.9900 -2.5650 1.1950 H 1 UNK 0.0622 42 H23 3.9891 -1.5869 0.2491 H 1 UNK 0.0654 @BOND 1 1 17 1 2 2 4 1 3 3 4 1 4 3 6 1 5 3 8 1 6 3 12 1 7 4 5 1 8 5 7 1 9 5 9 1 10 6 11 1 11 7 10 1 12 8 10 ar 13 8 15 ar 14 9 13 1 15 10 16 ar 16 11 14 1 17 13 14 1 18 15 17 ar 19 16 18 ar 20 17 18 ar 21 1 19 1 22 2 20 1 23 2 21 1 24 2 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 9 29 1 32 9 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 18 42 1 @MOLECULE FDBD01056 47 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2566 1.4509 0.4233 O.3 1 UNK -0.4889 2 O1 2.5108 3.0190 1.0249 O.3 1 UNK -0.3831 3 O2 -4.8500 -1.5767 -0.4255 O.2 1 UNK -0.2920 4 N 3.1921 -0.1559 -0.7535 N.4 1 UNK 0.2327 5 C 3.7781 -1.4128 -0.3081 C.3 1 UNK -0.0203 6 C1 -0.8166 -1.1884 0.5337 C.3 1 UNK -0.0232 7 C2 -1.6603 0.0105 0.1938 C.ar 1 UNK 0.0047 8 C3 3.1039 0.7959 0.3455 C.3 1 UNK -0.0033 9 C4 -1.6628 -2.2994 1.1413 C.3 1 UNK -0.0419 10 C5 2.5007 2.1312 -0.0967 C.3 1 UNK 0.1285 11 C6 -2.8165 -2.6591 0.2196 C.3 1 UNK 0.0108 12 C7 -3.0223 -0.1164 -0.1205 C.ar 1 UNK 0.0240 13 C8 3.8550 -2.3671 -1.5046 C.3 1 UNK -0.0193 14 C9 5.1845 -1.1315 0.2313 C.3 1 UNK -0.0193 15 C10 2.9025 -2.0199 0.7945 C.3 1 UNK -0.0193 16 C11 -1.0682 1.2804 0.1448 C.ar 1 UNK 0.1244 17 C12 1.0675 2.0063 -0.6088 C.3 1 UNK 0.1204 18 C13 -3.6685 -1.4544 -0.1146 C.2 1 UNK 0.1635 19 C14 -3.7810 1.0124 -0.4521 C.ar 1 UNK -0.0508 20 C15 -1.8254 2.4044 -0.1866 C.ar 1 UNK -0.0196 21 C16 -3.1800 2.2705 -0.4817 C.ar 1 UNK -0.0576 22 H 3.4170 3.1067 1.3597 H 1 UNK 0.2102 23 H1 2.2557 -0.3343 -1.1165 H 1 UNK 0.2020 24 H2 3.7871 0.2409 -1.4808 H 1 UNK 0.2020 25 H3 -0.0639 -0.8981 1.2366 H 1 UNK 0.0315 26 H4 -0.3690 -1.5554 -0.3663 H 1 UNK 0.0315 27 H5 4.0870 0.9717 0.7295 H 1 UNK 0.0841 28 H6 2.4641 0.3769 1.0939 H 1 UNK 0.0841 29 H7 -2.0535 -1.9696 2.0813 H 1 UNK 0.0273 30 H8 -1.0485 -3.1647 1.2784 H 1 UNK 0.0273 31 H9 3.0924 2.4986 -0.9090 H 1 UNK 0.0681 32 H10 -3.4285 -3.3926 0.7016 H 1 UNK 0.0345 33 H11 -2.4060 -3.0383 -0.6929 H 1 UNK 0.0345 34 H12 4.4678 -1.9341 -2.2674 H 1 UNK 0.0287 35 H13 2.8712 -2.5356 -1.8903 H 1 UNK 0.0287 36 H14 4.2796 -3.2980 -1.1916 H 1 UNK 0.0287 37 H15 5.7865 -0.7085 -0.5456 H 1 UNK 0.0287 38 H16 5.6270 -2.0458 0.5675 H 1 UNK 0.0287 39 H17 5.1221 -0.4438 1.0486 H 1 UNK 0.0287 40 H18 1.9237 -2.2121 0.4073 H 1 UNK 0.0287 41 H19 2.8339 -1.3346 1.6134 H 1 UNK 0.0287 42 H20 3.3389 -2.9366 1.1322 H 1 UNK 0.0287 43 H21 0.6960 2.9733 -0.8766 H 1 UNK 0.0725 44 H22 1.0437 1.3720 -1.4702 H 1 UNK 0.0725 45 H23 -4.7839 0.9137 -0.6744 H 1 UNK 0.0625 46 H24 -1.3815 3.3357 -0.2131 H 1 UNK 0.0654 47 H25 -3.7397 3.1034 -0.7226 H 1 UNK 0.0619 @BOND 1 1 16 1 2 1 17 1 3 2 10 1 4 3 18 2 5 4 5 1 6 4 8 1 7 5 13 1 8 5 14 1 9 5 15 1 10 6 7 1 11 6 9 1 12 7 12 ar 13 7 16 ar 14 8 10 1 15 9 11 1 16 10 17 1 17 11 18 1 18 12 18 1 19 12 19 ar 20 16 20 ar 21 19 21 ar 22 20 21 ar 23 2 22 1 24 4 23 1 25 4 24 1 26 6 25 1 27 6 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 11 33 1 35 13 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 15 42 1 44 17 43 1 45 17 44 1 46 19 45 1 47 20 46 1 48 21 47 1 @MOLECULE FDBD01057 122 124 0 0 0 SMALL USER_CHARGES @ATOM 1 C 7.1345 -11.5554 0.3469 C.3 1 UNK 0.1909 2 C1 3.7765 -12.3490 -0.5400 C.3 1 UNK 0.0793 3 C2 2.4533 -11.5527 1.4633 C.2 1 UNK 0.3128 4 C3 1.1474 -8.1950 0.9162 C.3 1 UNK 0.1262 5 C4 3.6970 -12.2630 1.0017 C.3 1 UNK 0.0801 6 C5 8.2914 -12.4805 -0.0871 C.3 1 UNK 0.1482 7 C6 5.3108 -10.3178 -0.5335 C.3 1 UNK 0.0953 8 C7 4.0362 -10.9499 -1.1408 C.3 1 UNK 0.0124 9 C8 2.5980 -6.0112 0.9733 C.3 1 UNK 0.0437 10 O 2.2987 -10.3244 0.9579 O.3 1 UNK -0.4581 11 C9 2.3271 -7.4178 1.5576 C.3 1 UNK 0.0963 12 C10 2.9266 -5.9658 -0.4988 C.2 1 UNK 0.1416 13 O1 6.4612 -11.1184 -0.8431 O.3 1 UNK -0.3421 14 C11 5.6295 -16.5130 -1.1313 C.3 1 UNK 0.0991 15 C12 9.1006 -12.9248 1.1473 C.3 1 UNK 0.0124 16 C13 5.5278 -8.8415 -0.9425 C.3 1 UNK 0.0934 17 C14 4.3389 -14.3881 -1.6086 C.3 1 UNK 0.1627 18 C15 5.5655 -15.2423 -1.9990 C.3 1 UNK 0.0298 19 O2 7.6539 -10.4184 1.0558 O.3 1 UNK -0.3454 20 O3 3.4451 -15.0987 -0.7326 O.3 1 UNK -0.3456 21 C16 1.1193 -9.6529 1.4302 C.3 1 UNK 0.1335 22 C17 4.3223 -17.3077 -1.3606 C.3 1 UNK 0.1098 23 O4 4.8393 -13.2270 -0.9344 O.3 1 UNK -0.3468 24 C18 3.0906 -16.3796 -1.2710 C.3 1 UNK 0.0874 25 C19 4.2241 -6.5827 -0.9532 C.3 1 UNK 0.0177 26 C20 4.1612 -8.1205 -0.8607 C.3 1 UNK -0.0123 27 C21 9.5638 -11.6778 1.9271 C.3 1 UNK 0.0190 28 N 10.2382 -13.7695 0.7425 N.4 1 UNK 0.2351 29 O5 1.6671 -12.0717 2.2413 O.2 1 UNK -0.2504 30 C22 8.3351 -10.8079 2.2578 C.3 1 UNK 0.0642 31 O6 2.1735 -5.4256 -1.2936 O.2 1 UNK -0.2967 32 O7 -0.0682 -7.5377 1.2854 O.3 1 UNK -0.3826 33 O8 7.7768 -13.6313 -0.7638 O.3 1 UNK -0.3813 34 O9 3.5323 -8.1712 1.7205 O.3 1 UNK -0.3881 35 O10 5.7574 -16.1125 0.2426 O.3 1 UNK -0.3740 36 O11 6.4865 -8.3090 -0.0118 O.3 1 UNK -0.3743 37 O12 4.3290 -17.9284 -2.6495 O.3 1 UNK -0.3864 38 C23 1.2322 -8.2251 -0.6233 C.3 1 UNK -0.0301 39 C24 3.8184 -13.6577 1.6484 C.3 1 UNK -0.0499 40 C25 4.1283 -11.0428 -2.6762 C.3 1 UNK -0.0576 41 C26 1.4340 -5.0640 1.3256 C.3 1 UNK -0.0532 42 C27 6.8547 -17.3488 -1.5546 C.3 1 UNK -0.0331 43 C28 6.0698 -8.7861 -2.3869 C.3 1 UNK -0.0334 44 C29 -0.1440 -10.3763 0.9139 C.3 1 UNK -0.0157 45 C30 2.0276 -17.0388 -0.3738 C.3 1 UNK -0.0361 46 C31 4.5633 -6.1645 -2.3979 C.3 1 UNK -0.0556 47 C32 10.8930 -14.3588 1.9199 C.3 1 UNK -0.0430 48 C33 11.2220 -13.0327 -0.0669 C.3 1 UNK -0.0430 49 C34 8.7951 -9.5453 3.0089 C.3 1 UNK -0.0384 50 C35 5.7884 -17.2498 1.1135 C.3 1 UNK 0.0373 51 C36 6.9178 -6.9885 -0.3627 C.3 1 UNK 0.0373 52 C37 -1.3388 -10.0741 1.8373 C.3 1 UNK -0.0618 53 H 6.4607 -12.0764 0.9945 H 1 UNK 0.0939 54 H1 2.8439 -12.7285 -0.9021 H 1 UNK 0.0608 55 H2 4.5319 -11.6779 1.3266 H 1 UNK 0.0436 56 H3 8.9309 -11.9406 -0.7538 H 1 UNK 0.0702 57 H4 5.1677 -10.3030 0.5268 H 1 UNK 0.0629 58 H5 3.2148 -10.3100 -0.8942 H 1 UNK 0.0349 59 H6 3.5002 -5.6761 1.4409 H 1 UNK 0.0401 60 H7 1.9522 -7.2453 2.5448 H 1 UNK 0.0630 61 H8 8.4827 -13.5160 1.7905 H 1 UNK 0.0879 62 H9 3.7834 -14.1367 -2.4879 H 1 UNK 0.0911 63 H10 5.4878 -15.5217 -3.0290 H 1 UNK 0.0343 64 H11 6.4543 -14.6678 -1.8412 H 1 UNK 0.0343 65 H12 1.0967 -9.6608 2.4999 H 1 UNK 0.0764 66 H13 4.2647 -18.0554 -0.5974 H 1 UNK 0.0648 67 H14 2.7029 -16.2309 -2.2571 H 1 UNK 0.0621 68 H15 4.9947 -6.2248 -0.3028 H 1 UNK 0.0376 69 H16 3.5508 -8.4758 -1.6644 H 1 UNK 0.0300 70 H17 3.7649 -8.3439 0.1078 H 1 UNK 0.0300 71 H18 10.2509 -11.1158 1.3297 H 1 UNK 0.0346 72 H19 10.0491 -11.9772 2.8325 H 1 UNK 0.0346 73 H20 9.8592 -14.5160 0.1598 H 1 UNK 0.2031 74 H21 7.6642 -11.3770 2.8668 H 1 UNK 0.0596 75 H22 -0.1395 -7.5090 2.2524 H 1 UNK 0.2104 76 H23 7.1958 -14.1257 -0.1647 H 1 UNK 0.2103 77 H24 3.9176 -8.3571 0.8499 H 1 UNK 0.2099 78 H25 4.3813 -17.2459 -3.3368 H 1 UNK 0.2100 79 H26 1.2527 -7.2234 -0.9990 H 1 UNK 0.0259 80 H27 0.3790 -8.7365 -1.0176 H 1 UNK 0.0259 81 H28 2.1237 -8.7362 -0.9215 H 1 UNK 0.0259 82 H29 2.9943 -14.2666 1.3404 H 1 UNK 0.0238 83 H30 3.8102 -13.5588 2.7138 H 1 UNK 0.0238 84 H31 4.7350 -14.1154 1.3398 H 1 UNK 0.0238 85 H32 4.9448 -11.6792 -2.9467 H 1 UNK 0.0234 86 H33 4.2871 -10.0663 -3.0837 H 1 UNK 0.0234 87 H34 3.2170 -11.4474 -3.0643 H 1 UNK 0.0234 88 H35 0.5381 -5.4087 0.8529 H 1 UNK 0.0237 89 H36 1.6613 -4.0765 0.9820 H 1 UNK 0.0237 90 H37 1.2947 -5.0493 2.3864 H 1 UNK 0.0237 91 H38 6.7500 -17.6419 -2.5783 H 1 UNK 0.0258 92 H39 6.9213 -18.2213 -0.9388 H 1 UNK 0.0258 93 H40 7.7428 -16.7630 -1.4404 H 1 UNK 0.0258 94 H41 7.0142 -9.2869 -2.4329 H 1 UNK 0.0258 95 H42 6.1927 -7.7652 -2.6828 H 1 UNK 0.0258 96 H43 5.3782 -9.2678 -3.0461 H 1 UNK 0.0258 97 H44 0.0335 -11.4314 0.8980 H 1 UNK 0.0299 98 H45 -0.3674 -10.0308 -0.0738 H 1 UNK 0.0299 99 H46 2.4283 -17.1814 0.6080 H 1 UNK 0.0255 100 H47 1.7500 -17.9860 -0.7868 H 1 UNK 0.0255 101 H48 1.1657 -16.4072 -0.3190 H 1 UNK 0.0255 102 H49 3.7998 -6.5165 -3.0597 H 1 UNK 0.0236 103 H50 5.5039 -6.5891 -2.6806 H 1 UNK 0.0236 104 H51 4.6216 -5.0977 -2.4560 H 1 UNK 0.0236 105 H52 11.2921 -13.5786 2.5339 H 1 UNK 0.0778 106 H53 11.6858 -15.0032 1.6019 H 1 UNK 0.0778 107 H54 10.1776 -14.9233 2.4806 H 1 UNK 0.0778 108 H55 11.6409 -12.2393 0.5161 H 1 UNK 0.0778 109 H56 10.7395 -12.6246 -0.9303 H 1 UNK 0.0778 110 H57 12.0009 -13.6986 -0.3749 H 1 UNK 0.0778 111 H58 9.4647 -8.9859 2.3895 H 1 UNK 0.0255 112 H59 9.2964 -9.8294 3.9105 H 1 UNK 0.0255 113 H60 7.9439 -8.9430 3.2487 H 1 UNK 0.0255 114 H61 5.8840 -16.9204 2.1270 H 1 UNK 0.0524 115 H62 6.6223 -17.8705 0.8601 H 1 UNK 0.0524 116 H63 4.8821 -17.8078 1.0038 H 1 UNK 0.0524 117 H64 7.6271 -6.6413 0.3593 H 1 UNK 0.0524 118 H65 6.0743 -6.3303 -0.3790 H 1 UNK 0.0524 119 H66 7.3740 -7.0077 -1.3304 H 1 UNK 0.0524 120 H67 -1.1206 -10.4177 2.8269 H 1 UNK 0.0231 121 H68 -2.2096 -10.5755 1.4695 H 1 UNK 0.0231 122 H69 -1.5164 -9.0191 1.8571 H 1 UNK 0.0231 @BOND 1 2 8 1 2 2 23 1 3 3 5 1 4 4 11 1 5 4 32 1 6 5 2 1 7 5 39 1 8 1 6 1 9 6 33 1 10 7 13 1 11 8 7 1 12 8 40 1 13 9 12 1 14 9 41 1 15 10 3 1 16 11 9 1 17 11 34 1 18 12 25 1 19 13 1 1 20 18 14 1 21 14 22 1 22 14 35 1 23 6 15 1 24 15 27 1 25 15 28 1 26 7 16 1 27 16 36 1 28 23 17 1 29 17 18 1 30 1 19 1 31 17 20 1 32 21 4 1 33 21 10 1 34 21 44 1 35 22 24 1 36 22 37 1 37 24 20 1 38 24 45 1 39 25 26 1 40 25 46 1 41 26 16 1 42 27 30 1 43 3 29 2 44 30 19 1 45 30 49 1 46 12 31 2 47 4 38 1 48 14 42 1 49 16 43 1 50 28 47 1 51 28 48 1 52 35 50 1 53 36 51 1 54 44 52 1 55 1 53 1 56 2 54 1 57 5 55 1 58 6 56 1 59 7 57 1 60 8 58 1 61 9 59 1 62 11 60 1 63 15 61 1 64 17 62 1 65 18 63 1 66 18 64 1 67 21 65 1 68 22 66 1 69 24 67 1 70 25 68 1 71 26 69 1 72 26 70 1 73 27 71 1 74 27 72 1 75 28 73 1 76 30 74 1 77 32 75 1 78 33 76 1 79 34 77 1 80 37 78 1 81 38 79 1 82 38 80 1 83 38 81 1 84 39 82 1 85 39 83 1 86 39 84 1 87 40 85 1 88 40 86 1 89 40 87 1 90 41 88 1 91 41 89 1 92 41 90 1 93 42 91 1 94 42 92 1 95 42 93 1 96 43 94 1 97 43 95 1 98 43 96 1 99 44 97 1 100 44 98 1 101 45 99 1 102 45 100 1 103 45 101 1 104 46 102 1 105 46 103 1 106 46 104 1 107 47 105 1 108 47 106 1 109 47 107 1 110 48 108 1 111 48 109 1 112 48 110 1 113 49 111 1 114 49 112 1 115 49 113 1 116 50 114 1 117 50 115 1 118 50 116 1 119 51 117 1 120 51 118 1 121 51 119 1 122 52 120 1 123 52 121 1 124 52 122 1 @MOLECULE FDBD01058 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.7324 1.0326 2.2326 S.3 1 UNK -0.1311 2 S1 3.2959 -0.7458 0.3114 S.3 1 UNK -0.0293 3 S2 -3.7694 -3.5773 -1.5035 S.2 1 UNK -0.0604 4 O -1.8066 2.1402 -2.1529 O.2 1 UNK -0.2731 5 O1 1.2854 2.8401 -2.3046 O.co2 1 UNK -0.5433 6 O2 1.7637 0.6038 -2.2823 O.co2 1 UNK -0.5433 7 O3 -4.8026 1.5169 -1.2048 O.2 1 UNK -0.2683 8 O4 -6.3310 1.1527 1.4754 O.2 1 UNK -0.3964 9 O5 7.6497 -1.1975 2.4655 O.2 1 UNK -0.2589 10 O6 9.0038 -1.2353 0.2247 O.2 1 UNK -0.2031 11 N -0.4663 2.0233 -0.2162 N.am 1 UNK -0.2533 12 N1 -3.3116 1.1909 0.5787 N.am 1 UNK -0.2963 13 N2 5.7025 -0.6546 -0.9552 N.ar 1 UNK 0.0434 14 N3 -6.1432 -0.1814 1.0877 N.2 1 UNK -0.0779 15 N4 5.6218 -1.0374 1.4149 N.ar 1 UNK -0.2096 16 N5 7.0735 -0.8465 -0.9845 N.ar 1 UNK 0.0849 17 N6 -5.5613 -2.7412 0.1615 N.ar 1 UNK -0.2233 18 N7 -5.5578 -5.0737 -0.2251 N.pl3 1 UNK -0.3375 19 C -1.0608 2.3698 1.0620 C.3 1 UNK 0.1041 20 C1 -2.4214 2.3249 0.3326 C.3 1 UNK 0.1286 21 C2 -1.5781 2.1827 -0.9667 C.2 1 UNK 0.2438 22 C3 0.8364 1.6740 -0.3728 C.2 1 UNK 0.0607 23 C4 1.6108 1.3380 0.6863 C.2 1 UNK -0.0262 24 C5 1.0787 1.2227 2.1130 C.3 1 UNK 0.0195 25 C6 3.0840 1.0180 0.6037 C.3 1 UNK 0.0292 26 C7 1.3501 1.6139 -1.7495 C.2 1 UNK 0.0860 27 C8 -4.4067 0.9130 -0.2208 C.2 1 UNK 0.2684 28 C9 -5.1732 -0.3026 0.2323 C.2 1 UNK 0.1897 29 C10 5.0682 -0.8235 0.2621 C.ar 1 UNK 0.3743 30 C11 -4.8446 -1.6414 -0.2682 C.ar 1 UNK 0.1067 31 C12 -3.8340 -1.8959 -1.1716 C.ar 1 UNK 0.0067 32 C13 5.0755 -0.4143 -2.2419 C.3 1 UNK 0.2056 33 C14 6.9915 -1.1012 1.4341 C.ar 1 UNK 0.3662 34 C15 7.7943 -1.0663 0.1611 C.ar 1 UNK 0.5251 35 C16 -5.0819 -3.8160 -0.4241 C.ar 1 UNK 0.1562 36 C17 -7.4027 1.1946 2.4049 C.3 1 UNK 0.1072 37 H -3.1242 0.6011 1.3444 H 1 UNK 0.1499 38 H1 5.0867 -1.1482 2.2338 H 1 UNK 0.1617 39 H2 7.5426 -0.8246 -1.8498 H 1 UNK 0.5330 40 H3 -5.1501 -5.8349 -0.6980 H 1 UNK 0.1442 41 H4 -6.3102 -5.2234 0.3919 H 1 UNK 0.1442 42 H5 -0.8154 3.2231 1.6591 H 1 UNK 0.0644 43 H6 -3.1571 3.0816 0.5085 H 1 UNK 0.0622 44 H7 1.5351 0.3707 2.5720 H 1 UNK 0.0423 45 H8 1.3210 2.1424 2.6033 H 1 UNK 0.0423 46 H9 3.5246 1.5689 -0.2009 H 1 UNK 0.0428 47 H10 3.5610 1.2884 1.5225 H 1 UNK 0.0428 48 H11 -3.2119 -1.1836 -1.5847 H 1 UNK 0.0716 49 H12 5.8300 -0.3270 -2.9956 H 1 UNK 0.1059 50 H13 4.5081 0.4919 -2.1985 H 1 UNK 0.1059 51 H14 4.4261 -1.2306 -2.4802 H 1 UNK 0.1059 52 H15 -7.5655 2.2053 2.7163 H 1 UNK 0.0687 53 H16 -7.1600 0.5938 3.2564 H 1 UNK 0.0687 54 H17 -8.2906 0.8163 1.9428 H 1 UNK 0.0687 @BOND 1 1 19 1 2 1 24 1 3 2 25 1 4 2 29 1 5 3 31 ar 6 3 35 ar 7 4 21 2 8 5 26 ar 9 6 26 ar 10 7 27 2 11 8 14 1 12 8 36 1 13 9 33 2 14 10 34 2 15 11 19 1 16 11 21 am 17 11 22 1 18 12 20 1 19 12 27 am 20 13 16 ar 21 13 29 ar 22 13 32 1 23 14 28 2 24 15 29 ar 25 15 33 ar 26 16 34 ar 27 17 30 ar 28 17 35 ar 29 18 35 1 30 19 20 1 31 20 21 1 32 22 23 2 33 22 26 1 34 23 24 1 35 23 25 1 36 27 28 1 37 28 30 1 38 30 31 ar 39 33 34 ar 40 12 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 31 48 1 52 32 49 1 53 32 50 1 54 32 51 1 55 36 52 1 56 36 53 1 57 36 54 1 @MOLECULE FDBD01059 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3237 0.6845 -0.0002 N.4 1 UNK -0.1313 2 N1 1.4406 -0.6544 -0.0001 N.4 1 UNK -0.1721 3 C -0.7492 -0.0043 0.0001 C.3 1 UNK 0.0362 4 C1 0.0327 1.1249 0.0002 C.3 1 UNK 0.1978 5 C2 -2.2189 -0.0810 -0.0002 C.3 1 UNK -0.0325 6 C3 0.1711 -1.0697 0.0001 C.3 1 UNK 0.0688 7 H 2.0987 1.2917 -0.0005 H 1 UNK 0.4865 8 H1 2.2621 -1.1970 -0.0002 H 1 UNK 0.2358 9 H2 -0.2902 2.1051 0.0005 H 1 UNK 0.1402 10 H3 -2.6277 0.9078 -0.0001 H 1 UNK 0.0280 11 H4 -2.5490 -0.6035 0.8733 H 1 UNK 0.0280 12 H5 -2.5486 -0.6032 -0.8740 H 1 UNK 0.0280 13 H6 -0.1052 -2.0640 0.0002 H 1 UNK 0.0867 @BOND 1 1 2 1 2 1 4 1 3 2 6 1 4 3 4 1 5 3 5 1 6 3 6 1 7 1 7 1 8 2 8 1 9 4 9 1 10 5 10 1 11 5 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBD01060 50 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5132 1.6389 -0.2927 O.3 1 UNK -0.4889 2 O1 4.2191 2.2760 -0.2294 O.3 1 UNK -0.3831 3 O2 -3.8074 0.2033 -0.0444 O.3 1 UNK -0.4255 4 O3 -3.1604 -1.8844 0.7937 O.2 1 UNK -0.2507 5 N 3.3361 -1.1507 0.8610 N.4 1 UNK 0.2307 6 C 3.6878 1.2944 0.6654 C.3 1 UNK 0.1285 7 C1 3.8846 -0.0853 0.0329 C.3 1 UNK -0.0035 8 C2 3.4859 -2.4454 0.2108 C.3 1 UNK -0.0283 9 C3 2.2238 1.6299 0.9415 C.3 1 UNK 0.1204 10 C4 0.1936 1.2768 -0.2454 C.ar 1 UNK 0.1242 11 C5 -0.4123 0.6637 -1.3379 C.ar 1 UNK -0.0024 12 C6 -1.7579 0.3023 -1.2710 C.ar 1 UNK -0.0015 13 C7 -1.8791 1.1706 0.9803 C.ar 1 UNK -0.0043 14 C8 -2.4913 0.5558 -0.1118 C.ar 1 UNK 0.1379 15 C9 2.7618 -2.4497 -1.1325 C.3 1 UNK -0.0219 16 C10 2.9470 -3.5393 1.1272 C.3 1 UNK -0.0219 17 C11 -0.5335 1.5321 0.9134 C.ar 1 UNK -0.0133 18 C12 0.3806 0.3952 -2.5773 C.3 1 UNK -0.0359 19 C13 -2.4197 -0.3572 -2.4390 C.3 1 UNK -0.0359 20 C14 -2.6472 1.4506 2.2299 C.3 1 UNK -0.0361 21 C15 -4.0267 -1.0935 0.4449 C.2 1 UNK 0.3092 22 C16 -5.4978 -1.3842 0.4803 C.3 1 UNK 0.0336 23 H 5.1500 2.0752 -0.4139 H 1 UNK 0.2102 24 H1 2.3451 -0.9711 1.0227 H 1 UNK 0.2017 25 H2 3.8442 -1.1699 1.7452 H 1 UNK 0.2017 26 H3 4.1923 1.2896 1.6090 H 1 UNK 0.0681 27 H4 3.3957 -0.1015 -0.9188 H 1 UNK 0.0841 28 H5 4.9363 -0.2546 -0.0681 H 1 UNK 0.0841 29 H6 4.5227 -2.6336 0.0248 H 1 UNK 0.0845 30 H7 1.8029 0.8930 1.5932 H 1 UNK 0.0725 31 H8 2.1532 2.5902 1.4081 H 1 UNK 0.0725 32 H9 1.7198 -2.2634 -0.9766 H 1 UNK 0.0284 33 H10 2.8873 -3.4028 -1.6023 H 1 UNK 0.0284 34 H11 3.1706 -1.6859 -1.7605 H 1 UNK 0.0284 35 H12 1.9097 -3.3629 1.3215 H 1 UNK 0.0284 36 H13 3.4891 -3.5309 2.0497 H 1 UNK 0.0284 37 H14 3.0642 -4.4914 0.6533 H 1 UNK 0.0284 38 H15 -0.0788 1.9872 1.7203 H 1 UNK 0.0658 39 H16 1.3843 0.7398 -2.4402 H 1 UNK 0.0279 40 H17 -0.0636 0.9101 -3.4034 H 1 UNK 0.0279 41 H18 0.3884 -0.6564 -2.7749 H 1 UNK 0.0279 42 H19 -1.7113 -0.4713 -3.2327 H 1 UNK 0.0279 43 H20 -3.2366 0.2472 -2.7742 H 1 UNK 0.0279 44 H21 -2.7847 -1.3193 -2.1457 H 1 UNK 0.0279 45 H22 -3.6555 1.1123 2.1122 H 1 UNK 0.0279 46 H23 -2.6443 2.5032 2.4221 H 1 UNK 0.0279 47 H24 -2.1922 0.9369 3.0509 H 1 UNK 0.0279 48 H25 -6.0384 -0.5320 0.1248 H 1 UNK 0.0342 49 H26 -5.7944 -1.6010 1.4852 H 1 UNK 0.0342 50 H27 -5.7100 -2.2270 -0.1439 H 1 UNK 0.0342 @BOND 1 1 9 1 2 1 10 1 3 2 6 1 4 3 14 1 5 3 21 1 6 4 21 2 7 5 7 1 8 5 8 1 9 6 7 1 10 6 9 1 11 8 15 1 12 8 16 1 13 10 11 ar 14 10 17 ar 15 11 12 ar 16 11 18 1 17 12 14 ar 18 12 19 1 19 13 14 ar 20 13 17 ar 21 13 20 1 22 21 22 1 23 2 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 9 30 1 31 9 31 1 32 15 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 22 48 1 49 22 49 1 50 22 50 1 @MOLECULE FDBD01061 33 36 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.9872 4.4647 0.6744 Cl 1 UNK -0.0835 2 N 2.3389 -0.3473 -0.3114 N.ar 1 UNK -0.1267 3 N1 -0.0040 -1.7543 1.0485 N.2 1 UNK -0.2700 4 N2 3.2510 -2.3332 -0.0294 N.ar 1 UNK -0.2193 5 N3 3.9651 -1.6664 -0.9949 N.ar 1 UNK -0.1104 6 C 1.4885 0.7672 -0.1396 C.ar 1 UNK 0.2254 7 C1 0.1847 0.6343 0.3772 C.ar 1 UNK 0.0736 8 C2 -0.5166 -0.6829 0.5451 C.2 1 UNK 0.0797 9 C3 2.2987 -1.5290 0.3936 C.ar 1 UNK 0.3030 10 C4 1.3675 -1.7555 1.5200 C.3 1 UNK 0.1443 11 C5 -1.9267 -0.7951 0.0662 C.ar 1 UNK 0.0007 12 C6 1.9821 2.0417 -0.4627 C.ar 1 UNK 0.0123 13 C7 -0.5637 1.7945 0.6432 C.ar 1 UNK -0.0279 14 C8 3.4284 -0.4755 -1.1334 C.ar 1 UNK 0.2910 15 C9 1.2137 3.1796 -0.2151 C.ar 1 UNK -0.0371 16 C10 -0.0498 3.0577 0.3519 C.ar 1 UNK 0.0420 17 C11 -2.3475 -0.0231 -1.0080 C.ar 1 UNK -0.0526 18 C12 -2.7971 -1.6703 0.7014 C.ar 1 UNK -0.0526 19 C13 -3.6644 -0.1280 -1.4556 C.ar 1 UNK -0.0611 20 C14 -4.1140 -1.7753 0.2535 C.ar 1 UNK -0.0611 21 C15 -4.5475 -1.0040 -0.8249 C.ar 1 UNK -0.0617 22 H 3.4211 -3.2490 0.2893 H 1 UNK 0.1946 23 H1 1.5842 -2.7007 1.9723 H 1 UNK 0.0637 24 H2 1.4898 -0.9695 2.2356 H 1 UNK 0.0637 25 H3 2.9186 2.1371 -0.8857 H 1 UNK 0.0684 26 H4 -1.5045 1.7102 1.0589 H 1 UNK 0.0641 27 H5 3.7770 0.2584 -1.7698 H 1 UNK 0.1640 28 H6 1.5838 4.1131 -0.4532 H 1 UNK 0.0634 29 H7 -1.6908 0.6237 -1.4721 H 1 UNK 0.0624 30 H8 -2.4723 -2.2390 1.4990 H 1 UNK 0.0624 31 H9 -3.9852 0.4426 -2.2534 H 1 UNK 0.0618 32 H10 -4.7675 -2.4236 0.7200 H 1 UNK 0.0618 33 H11 -5.5218 -1.0816 -1.1561 H 1 UNK 0.0618 @BOND 1 1 16 1 2 2 6 1 3 2 9 ar 4 2 14 ar 5 3 8 2 6 3 10 1 7 4 5 ar 8 4 9 ar 9 5 14 ar 10 6 7 ar 11 6 12 ar 12 7 8 1 13 7 13 ar 14 8 11 1 15 9 10 1 16 11 17 ar 17 11 18 ar 18 12 15 ar 19 13 16 ar 20 15 16 ar 21 17 19 ar 22 18 20 ar 23 19 21 ar 24 20 21 ar 25 4 22 1 26 10 23 1 27 10 24 1 28 12 25 1 29 13 26 1 30 14 27 1 31 15 28 1 32 17 29 1 33 18 30 1 34 19 31 1 35 20 32 1 36 21 33 1 @MOLECULE FDBD01062 63 66 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4299 1.1024 0.9024 O.2 1 UNK -0.2755 2 O1 7.1021 -1.2194 -0.2262 O.2 1 UNK -0.2708 3 N 5.3663 0.2925 -0.0743 N.am 1 UNK -0.3082 4 N1 -4.3175 -0.6786 -0.5924 N.am 1 UNK -0.3103 5 C -0.2754 1.4272 -0.4335 C.3 1 UNK -0.0318 6 C1 -1.3188 0.4372 0.1289 C.3 1 UNK -0.0179 7 C2 1.1287 1.2039 0.1391 C.3 1 UNK -0.0340 8 C3 1.5886 -0.2497 -0.2277 C.3 1 UNK -0.0274 9 C4 3.0488 -0.5338 0.2751 C.3 1 UNK 0.0078 10 C5 -2.5776 0.9648 -0.5947 C.3 1 UNK 0.0412 11 C6 -0.8892 -0.9799 -0.2748 C.3 1 UNK -0.0464 12 C7 0.5357 -1.3035 0.2120 C.3 1 UNK -0.0486 13 C8 -0.9453 2.7851 -0.2546 C.3 1 UNK -0.0487 14 C9 2.1199 2.2629 -0.3690 C.3 1 UNK -0.0480 15 C10 -2.4307 2.5004 -0.5420 C.3 1 UNK -0.0411 16 C11 3.9627 0.5671 -0.3350 C.3 1 UNK 0.0325 17 C12 3.5537 1.9794 0.0741 C.3 1 UNK -0.0334 18 C13 -1.4916 0.5120 1.6690 C.3 1 UNK -0.0586 19 C14 3.1217 -0.5676 1.8207 C.3 1 UNK -0.0541 20 C15 3.6075 -1.8618 -0.2186 C.2 1 UNK -0.0712 21 C16 -3.8723 0.4946 -0.0077 C.2 1 UNK 0.2170 22 C17 4.9092 -2.0551 -0.4805 C.2 1 UNK -0.0032 23 C18 5.9003 -0.9685 -0.2527 C.2 1 UNK 0.2369 24 C19 -5.5312 -1.3516 -0.1897 C.3 1 UNK 0.0262 25 C20 -5.7184 -2.6120 -1.0421 C.3 1 UNK -0.0442 26 C21 -5.4231 -1.7370 1.2893 C.3 1 UNK -0.0442 27 C22 -6.7241 -0.4109 -0.3951 C.3 1 UNK -0.0442 28 H 5.9495 1.0222 0.2365 H 1 UNK 0.1493 29 H1 -3.7813 -1.0735 -1.3176 H 1 UNK 0.1492 30 H2 -0.0347 1.3015 -1.4685 H 1 UNK 0.0309 31 H3 1.1036 1.3086 1.2037 H 1 UNK 0.0307 32 H4 1.6411 -0.3357 -1.2929 H 1 UNK 0.0312 33 H5 -2.6282 0.5857 -1.5940 H 1 UNK 0.0400 34 H6 -0.9179 -1.0603 -1.3414 H 1 UNK 0.0271 35 H7 -1.5632 -1.6752 0.1804 H 1 UNK 0.0271 36 H8 0.5272 -1.3497 1.2810 H 1 UNK 0.0268 37 H9 0.8174 -2.2366 -0.2294 H 1 UNK 0.0268 38 H10 -0.5524 3.4987 -0.9484 H 1 UNK 0.0268 39 H11 -0.7837 3.2022 0.7174 H 1 UNK 0.0268 40 H12 1.8257 3.2190 0.0108 H 1 UNK 0.0269 41 H13 2.0991 2.2422 -1.4386 H 1 UNK 0.0269 42 H14 -3.0425 2.9042 0.2375 H 1 UNK 0.0273 43 H15 -2.7415 2.9517 -1.4611 H 1 UNK 0.0273 44 H16 3.8238 0.5308 -1.3953 H 1 UNK 0.0507 45 H17 3.6197 2.0722 1.1380 H 1 UNK 0.0283 46 H18 4.2095 2.6825 -0.3954 H 1 UNK 0.0283 47 H19 -1.7910 1.5010 1.9467 H 1 UNK 0.0235 48 H20 -0.5629 0.2739 2.1441 H 1 UNK 0.0235 49 H21 -2.2401 -0.1873 1.9783 H 1 UNK 0.0235 50 H22 2.7379 0.3496 2.2160 H 1 UNK 0.0239 51 H23 4.1396 -0.6898 2.1272 H 1 UNK 0.0239 52 H24 2.5381 -1.3860 2.1875 H 1 UNK 0.0239 53 H25 2.9550 -2.6491 -0.3581 H 1 UNK 0.0580 54 H26 5.2266 -2.9673 -0.8439 H 1 UNK 0.0666 55 H27 -4.8850 -3.2674 -0.8975 H 1 UNK 0.0250 56 H28 -5.7819 -2.3382 -2.0745 H 1 UNK 0.0250 57 H29 -6.6189 -3.1102 -0.7492 H 1 UNK 0.0250 58 H30 -4.5893 -2.3933 1.4268 H 1 UNK 0.0250 59 H31 -6.3209 -2.2321 1.5954 H 1 UNK 0.0250 60 H32 -5.2836 -0.8548 1.8785 H 1 UNK 0.0250 61 H33 -6.7948 -0.1451 -1.4291 H 1 UNK 0.0250 62 H34 -6.5864 0.4731 0.1918 H 1 UNK 0.0250 63 H35 -7.6237 -0.9041 -0.0913 H 1 UNK 0.0250 @BOND 1 1 21 2 2 2 23 2 3 3 16 1 4 3 23 am 5 4 21 am 6 4 24 1 7 5 6 1 8 5 7 1 9 5 13 1 10 6 10 1 11 6 11 1 12 6 18 1 13 7 8 1 14 7 14 1 15 8 9 1 16 8 12 1 17 9 16 1 18 9 19 1 19 9 20 1 20 10 15 1 21 10 21 1 22 11 12 1 23 13 15 1 24 14 17 1 25 16 17 1 26 20 22 2 27 22 23 1 28 24 25 1 29 24 26 1 30 24 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 7 31 1 35 8 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 22 54 1 58 25 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 27 63 1 @MOLECULE FDBD01063 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3646 -0.2989 -0.4641 N.ar 1 UNK -0.0917 2 N1 -3.7453 -1.3975 0.1786 N.ar 1 UNK -0.1507 3 N2 4.0868 -2.5830 -0.9327 N.1 1 UNK -0.1957 4 N3 2.0719 3.2156 2.2376 N.1 1 UNK -0.1957 5 N4 -4.8415 0.4715 0.9118 N.ar 1 UNK -0.1769 6 C 1.8219 -2.3341 0.4453 C.3 1 UNK 0.0766 7 C1 1.4765 2.5999 -0.2837 C.3 1 UNK 0.0766 8 C2 1.0457 -1.1481 -0.0186 C.ar 1 UNK -0.0273 9 C3 0.8780 1.2363 -0.3701 C.ar 1 UNK -0.0273 10 C4 1.6049 0.1272 0.0625 C.ar 1 UNK -0.0524 11 C5 -0.9673 -0.2052 -0.9650 C.ar 1 UNK 0.0200 12 C6 -0.2404 -1.3143 -0.5324 C.ar 1 UNK -0.0478 13 C7 -0.4081 1.0701 -0.8839 C.ar 1 UNK -0.0478 14 C8 -2.3431 -0.3826 -1.5131 C.3 1 UNK 0.2007 15 C9 1.0924 -3.7115 0.3145 C.3 1 UNK -0.0428 16 C10 2.1965 -2.2006 1.9536 C.3 1 UNK -0.0428 17 C11 0.5741 3.7669 -0.8035 C.3 1 UNK -0.0428 18 C12 2.7924 2.6853 -1.1165 C.3 1 UNK -0.0428 19 C13 3.1038 -2.4881 -0.3229 C.1 1 UNK 0.0734 20 C14 1.8184 2.9621 1.1336 C.1 1 UNK 0.0734 21 C15 -4.0029 0.8061 -0.0412 C.ar 1 UNK 0.2923 22 C16 -4.6501 -0.8770 1.0103 C.ar 1 UNK 0.1544 23 H -3.4457 -2.3292 0.0719 H 1 UNK 0.2377 24 H1 2.5565 0.2502 0.4426 H 1 UNK 0.0624 25 H2 -0.6541 -2.2578 -0.5925 H 1 UNK 0.0626 26 H3 -0.9459 1.8907 -1.2040 H 1 UNK 0.0626 27 H4 -2.5280 0.3825 -2.2379 H 1 UNK 0.1109 28 H5 -2.4010 -1.3551 -1.9555 H 1 UNK 0.1109 29 H6 0.1627 -3.6743 0.8428 H 1 UNK 0.0248 30 H7 1.7079 -4.4820 0.7297 H 1 UNK 0.0248 31 H8 0.9076 -3.9205 -0.7185 H 1 UNK 0.0248 32 H9 1.3046 -2.0887 2.5341 H 1 UNK 0.0248 33 H10 2.8216 -1.3432 2.0913 H 1 UNK 0.0248 34 H11 2.7203 -3.0783 2.2701 H 1 UNK 0.0248 35 H12 0.2901 3.5740 -1.8169 H 1 UNK 0.0248 36 H13 1.1178 4.6872 -0.7545 H 1 UNK 0.0248 37 H14 -0.3030 3.8379 -0.1947 H 1 UNK 0.0248 38 H15 2.5865 2.4327 -2.1357 H 1 UNK 0.0248 39 H16 3.5119 2.0010 -0.7178 H 1 UNK 0.0248 40 H17 3.1816 3.6808 -1.0674 H 1 UNK 0.0248 41 H18 -3.8575 1.7605 -0.4058 H 1 UNK 0.1643 42 H19 -5.1723 -1.4572 1.6854 H 1 UNK 0.1082 @BOND 1 1 2 ar 2 1 14 1 3 1 21 ar 4 2 22 ar 5 3 19 3 6 4 20 3 7 5 21 ar 8 5 22 ar 9 6 8 1 10 6 15 1 11 6 16 1 12 6 19 1 13 7 9 1 14 7 17 1 15 7 18 1 16 7 20 1 17 8 10 ar 18 8 12 ar 19 9 10 ar 20 9 13 ar 21 11 12 ar 22 11 13 ar 23 11 14 1 24 2 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 21 41 1 43 22 42 1 @MOLECULE FDBD01064 64 66 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4511 -4.8799 0.4851 Cl 1 UNK -0.0829 2 Cl1 6.9321 -2.0128 0.1235 Cl 1 UNK -0.0835 3 F 1.6809 5.1090 -0.6892 F 1 UNK -0.1659 4 F1 3.3977 4.4659 0.4697 F 1 UNK -0.1659 5 F2 3.3796 4.1885 -1.6870 F 1 UNK -0.1659 6 O -1.5633 -2.4713 -0.5415 O.3 1 UNK -0.3870 7 N -4.0292 -0.3897 0.7007 N.4 1 UNK 0.2353 8 C -3.3707 -1.4299 1.4832 C.3 1 UNK -0.0292 9 C1 -1.8581 -1.2062 1.4915 C.3 1 UNK 0.0177 10 C2 -1.2438 -1.2191 0.0770 C.3 1 UNK 0.0856 11 C3 -5.3397 -0.8468 0.2359 C.3 1 UNK -0.0319 12 C4 -4.1686 0.8362 1.4882 C.3 1 UNK -0.0319 13 C5 0.2446 -1.0414 0.0464 C.ar 1 UNK -0.0106 14 C6 -5.1808 -1.7917 -0.9540 C.3 1 UNK -0.0128 15 C7 -4.3182 2.0452 0.5661 C.3 1 UNK -0.0128 16 C8 0.8448 0.2112 -0.1044 C.ar 1 UNK -0.0116 17 C9 2.2599 0.3206 -0.1246 C.ar 1 UNK -0.0092 18 C10 1.0163 -2.1912 0.1779 C.ar 1 UNK -0.0464 19 C11 3.0587 -0.8696 0.0115 C.ar 1 UNK -0.0074 20 C12 2.4118 -2.1238 0.1626 C.ar 1 UNK 0.0015 21 C13 -6.5383 -2.2985 -1.4423 C.3 1 UNK -0.0511 22 C14 -4.4869 3.3353 1.3695 C.3 1 UNK -0.0511 23 C15 0.0370 1.3538 -0.2351 C.ar 1 UNK -0.0531 24 C16 2.7949 1.6238 -0.2811 C.ar 1 UNK -0.0418 25 C17 1.9801 2.7519 -0.4097 C.ar 1 UNK 0.0554 26 C18 4.4763 -0.8817 0.0053 C.ar 1 UNK -0.0350 27 C19 0.6008 2.6167 -0.3868 C.ar 1 UNK -0.0495 28 C20 3.1627 -3.3041 0.2974 C.ar 1 UNK 0.0501 29 C21 -6.3911 -3.2118 -2.6489 C.3 1 UNK -0.0651 30 C22 -4.6009 4.5478 0.4593 C.3 1 UNK -0.0651 31 C23 5.2111 -2.0628 0.1406 C.ar 1 UNK 0.0430 32 C24 4.5539 -3.2746 0.2866 C.ar 1 UNK -0.0244 33 C25 2.5952 4.1009 -0.5735 C.3 1 UNK 0.4174 34 H -2.5244 -2.6018 -0.5298 H 1 UNK 0.2102 35 H1 -3.4491 -0.1876 -0.1136 H 1 UNK 0.2033 36 H2 -3.5844 -2.3855 1.0517 H 1 UNK 0.0815 37 H3 -3.7346 -1.3937 2.4887 H 1 UNK 0.0815 38 H4 -1.4011 -1.9819 2.0697 H 1 UNK 0.0345 39 H5 -1.6780 -0.2389 1.9119 H 1 UNK 0.0345 40 H6 -1.6598 -0.3822 -0.4440 H 1 UNK 0.0645 41 H7 -5.9237 -0.0008 -0.0608 H 1 UNK 0.0814 42 H8 -5.8284 -1.3689 1.0318 H 1 UNK 0.0814 43 H9 -3.2996 0.9638 2.0993 H 1 UNK 0.0814 44 H10 -5.0409 0.7575 2.1029 H 1 UNK 0.0814 45 H11 -4.5818 -2.6276 -0.6584 H 1 UNK 0.0317 46 H12 -4.7120 -1.2554 -1.7525 H 1 UNK 0.0317 47 H13 -5.1780 1.9060 -0.0554 H 1 UNK 0.0317 48 H14 -3.4327 2.1296 -0.0287 H 1 UNK 0.0317 49 H15 0.5519 -3.1062 0.2882 H 1 UNK 0.0628 50 H16 -7.1456 -1.4601 -1.7129 H 1 UNK 0.0264 51 H17 -6.9921 -2.8581 -0.6512 H 1 UNK 0.0264 52 H18 -3.6386 3.4597 2.0097 H 1 UNK 0.0264 53 H19 -5.3879 3.2591 1.9415 H 1 UNK 0.0264 54 H20 -0.9901 1.2546 -0.2183 H 1 UNK 0.0624 55 H21 3.8197 1.7435 -0.3007 H 1 UNK 0.0629 56 H22 4.9824 0.0112 -0.1027 H 1 UNK 0.0638 57 H23 -0.0041 3.4475 -0.4817 H 1 UNK 0.0623 58 H24 -5.9383 -2.6702 -3.4530 H 1 UNK 0.0230 59 H25 -7.3562 -3.5602 -2.9524 H 1 UNK 0.0230 60 H26 -5.7752 -4.0477 -2.3905 H 1 UNK 0.0230 61 H27 -3.7080 4.6421 -0.1227 H 1 UNK 0.0230 62 H28 -4.7344 5.4280 1.0528 H 1 UNK 0.0230 63 H29 -5.4405 4.4266 -0.1928 H 1 UNK 0.0230 64 H30 5.0928 -4.1490 0.3866 H 1 UNK 0.0647 @BOND 1 1 28 1 2 2 31 1 3 3 33 1 4 4 33 1 5 5 33 1 6 6 10 1 7 7 8 1 8 7 11 1 9 7 12 1 10 8 9 1 11 9 10 1 12 10 13 1 13 11 14 1 14 12 15 1 15 13 16 ar 16 13 18 ar 17 14 21 1 18 15 22 1 19 16 17 ar 20 16 23 ar 21 17 19 ar 22 17 24 ar 23 18 20 ar 24 19 20 ar 25 19 26 ar 26 20 28 ar 27 21 29 1 28 22 30 1 29 23 27 ar 30 24 25 ar 31 25 27 ar 32 25 33 1 33 26 31 ar 34 28 32 ar 35 31 32 ar 36 6 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 14 45 1 48 14 46 1 49 15 47 1 50 15 48 1 51 18 49 1 52 21 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 29 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 30 63 1 66 32 64 1 @MOLECULE FDBD01065 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2282 -0.2543 -0.0004 O.2 1 UNK -0.4539 2 O1 -6.0990 2.9671 0.0010 O.2 1 UNK -0.2736 3 O2 -6.0935 -1.6221 -0.0002 O.2 1 UNK -0.2504 4 O3 7.4234 0.3059 0.0008 O.2 1 UNK -0.3961 5 O4 6.5543 2.3264 -0.0011 O.2 1 UNK -0.1300 6 N -4.3812 -0.0162 0.0000 N.am 1 UNK -0.1678 7 N1 -6.4762 0.6732 0.0001 N.am 1 UNK -0.2373 8 N2 -3.3246 -0.8538 0.0002 N.2 1 UNK -0.1802 9 N3 6.4351 1.0780 0.0002 N.4 1 UNK 0.0059 10 C -4.2393 1.4076 -0.0002 C.3 1 UNK 0.1159 11 C1 1.2425 -1.1544 -0.0004 C.ar 1 UNK 0.1357 12 C2 2.5676 -0.5849 0.0001 C.ar 1 UNK 0.0174 13 C3 -0.9235 -0.9752 -0.0002 C.ar 1 UNK 0.1480 14 C4 -5.7019 1.8103 -0.0002 C.2 1 UNK 0.2399 15 C5 -5.6951 -0.4655 0.0000 C.2 1 UNK 0.3284 16 C6 0.7610 -2.4379 -0.0004 C.ar 1 UNK -0.0152 17 C7 -0.6496 -2.3232 -0.0002 C.ar 1 UNK -0.0143 18 C8 3.6854 -1.4191 0.0007 C.ar 1 UNK -0.0489 19 C9 2.7313 0.8004 -0.0006 C.ar 1 UNK -0.0489 20 C10 -2.1552 -0.2624 0.0002 C.2 1 UNK 0.0881 21 C11 5.1305 0.5170 0.0003 C.ar 1 UNK 0.1216 22 C12 4.9669 -0.8682 0.0009 C.ar 1 UNK -0.0310 23 C13 4.0127 1.3513 -0.0006 C.ar 1 UNK -0.0310 24 H 8.2922 0.6569 0.0007 H 1 UNK 0.3292 25 H1 -7.4607 0.6715 0.0004 H 1 UNK 0.1592 26 H2 -3.7300 1.7570 -0.8739 H 1 UNK 0.0582 27 H3 -3.6593 1.8057 0.8061 H 1 UNK 0.0582 28 H4 1.3139 -3.3093 -0.0005 H 1 UNK 0.0656 29 H5 -1.3345 -3.0951 -0.0001 H 1 UNK 0.0656 30 H6 3.5644 -2.4440 0.0010 H 1 UNK 0.0625 31 H7 1.9043 1.4177 -0.0011 H 1 UNK 0.0625 32 H8 -2.1261 0.7692 0.0005 H 1 UNK 0.0883 33 H9 5.7939 -1.4855 0.0015 H 1 UNK 0.0640 34 H10 4.1338 2.3762 -0.0013 H 1 UNK 0.0640 @BOND 1 1 11 ar 2 1 13 ar 3 2 14 2 4 3 15 2 5 4 9 1 6 5 9 2 7 6 8 1 8 6 10 1 9 6 15 am 10 7 14 am 11 7 15 am 12 8 20 2 13 9 21 1 14 10 14 1 15 11 12 1 16 11 16 ar 17 12 18 ar 18 12 19 ar 19 13 17 ar 20 13 20 1 21 16 17 ar 22 18 22 ar 23 19 23 ar 24 21 22 ar 25 21 23 ar 26 4 24 1 27 7 25 1 28 10 26 1 29 10 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 20 32 1 35 22 33 1 36 23 34 1 @MOLECULE FDBD01066 109 114 0 0 0 SMALL USER_CHARGES @ATOM 1 C 18.1472 -5.3156 0.1633 C.3 1 UNK 0.0661 2 C1 17.4677 -6.6917 0.3352 C.3 1 UNK 0.0200 3 O 20.9196 -6.0793 -0.7362 O.3 1 UNK -0.3909 4 C2 20.4478 -6.3232 0.5931 C.3 1 UNK 0.0661 5 C3 19.4392 -5.2299 1.0023 C.3 1 UNK 0.0091 6 C4 22.7348 -7.2025 1.0961 C.2 1 UNK -0.0787 7 C5 21.6223 -6.3286 1.5933 C.3 1 UNK 0.0009 8 C6 27.1061 -8.2556 -0.6978 C.2 1 UNK 0.2442 9 C7 26.1927 -7.2572 -0.0973 C.2 1 UNK 0.0115 10 C8 25.0055 -7.6148 0.4004 C.2 1 UNK -0.0542 11 C9 23.9736 -6.7275 0.9497 C.2 1 UNK -0.0649 12 C10 21.1374 -6.8465 2.9603 C.3 1 UNK -0.0566 13 C11 20.0756 -3.8331 0.8574 C.3 1 UNK -0.0577 14 O1 17.2548 -4.2697 0.5619 O.3 1 UNK -0.3910 15 C12 26.6058 -5.8130 -0.0500 C.3 1 UNK -0.0348 16 O2 28.2737 -7.9310 -0.8397 O.2 1 UNK -0.2702 17 N 26.6997 -9.4862 -1.0875 N.am 1 UNK -0.2736 18 C13 16.1226 -6.6987 -0.4254 C.3 1 UNK 0.1131 19 O3 15.1163 -6.0052 0.3308 O.3 1 UNK -0.4608 20 C14 15.6802 -8.1277 -0.8283 C.3 1 UNK 0.0236 21 C15 25.3373 -9.8784 -1.0542 C.3 1 UNK 0.1511 22 C16 24.9288 -10.9613 -0.2798 C.3 1 UNK 0.2638 23 C17 24.3641 -9.1782 -1.7785 C.3 1 UNK 0.1558 24 C18 22.9961 -9.4522 -1.6001 C.3 1 UNK 0.0703 25 C19 22.6052 -10.5258 -0.7802 C.3 1 UNK 0.0335 26 C20 23.5852 -11.2881 -0.1439 C.3 1 UNK 0.1274 27 C21 22.0121 -8.6630 -2.2226 C.3 1 UNK 0.1346 28 C22 20.6488 -8.9329 -2.0495 C.3 1 UNK 0.0342 29 C23 20.2764 -10.0118 -1.2495 C.3 1 UNK 0.1435 30 C24 21.2429 -10.7848 -0.6333 C.3 1 UNK 0.0775 31 O4 24.7745 -8.1929 -2.6704 O.3 1 UNK -0.5040 32 O5 22.3810 -7.5872 -3.0235 O.3 1 UNK -0.5057 33 C25 17.2622 -6.9901 1.8349 C.3 1 UNK -0.0567 34 C26 14.2341 -5.3666 -0.4447 C.2 1 UNK 0.3042 35 C27 13.1187 -4.6917 0.2981 C.3 1 UNK 0.0332 36 O6 14.3040 -5.3085 -1.6627 O.2 1 UNK -0.2512 37 C28 15.4486 -9.0845 0.3604 C.3 1 UNK 0.0854 38 O7 14.8027 -8.4304 1.4594 O.3 1 UNK -0.3753 39 C29 16.7650 -9.6938 0.7447 C.2 1 UNK -0.0208 40 C30 14.4258 -8.1085 -1.7214 C.3 1 UNK -0.0564 41 C31 14.4707 -9.3815 2.4758 C.3 1 UNK 0.0372 42 C32 16.9495 -11.0151 0.7170 C.2 1 UNK 0.0882 43 O8 18.1761 -11.5118 0.9550 O.2 1 UNK -0.4528 44 O9 18.9510 -10.3722 -1.0142 O.3 1 UNK -0.4436 45 C33 18.9975 -11.6025 -0.2384 C.3 1 UNK 0.3143 46 C34 20.4471 -11.8143 0.1158 C.2 1 UNK 0.2504 47 C35 18.5379 -12.7725 -1.1298 C.3 1 UNK 0.0210 48 C36 19.5845 -8.0669 -2.7173 C.3 1 UNK -0.0327 49 N1 23.4960 -12.3709 0.6550 N.4 1 UNK -0.2958 50 C37 24.7421 -12.7241 1.0295 C.3 1 UNK 0.2896 51 N2 25.5979 -11.8616 0.4568 N.4 1 UNK -0.1411 52 O10 20.8798 -12.6641 0.8763 O.2 1 UNK -0.2836 53 C38 25.1733 -13.7658 1.8503 C.3 1 UNK 0.0323 54 C39 26.5540 -13.8650 2.0499 C.3 1 UNK -0.0370 55 C40 27.4289 -12.9540 1.4452 C.3 1 UNK 0.0056 56 C41 26.9323 -11.9308 0.6307 C.3 1 UNK 0.1798 57 C42 27.1116 -14.9750 2.9338 C.3 1 UNK -0.0393 58 H 18.3975 -5.1994 -0.8705 H 1 UNK 0.0600 59 H1 18.0918 -7.4591 -0.0728 H 1 UNK 0.0359 60 H2 20.1691 -6.0793 -1.3508 H 1 UNK 0.2098 61 H3 19.9699 -7.2804 0.6095 H 1 UNK 0.0602 62 H4 19.1790 -5.3909 2.0276 H 1 UNK 0.0348 63 H5 22.5392 -8.1886 0.8630 H 1 UNK 0.0576 64 H6 21.9876 -5.3280 1.6942 H 1 UNK 0.0365 65 H7 24.7909 -8.6242 0.3984 H 1 UNK 0.0622 66 H8 24.2009 -5.7570 1.2171 H 1 UNK 0.0615 67 H9 20.7733 -7.8470 2.8539 H 1 UNK 0.0236 68 H10 20.3510 -6.2172 3.3216 H 1 UNK 0.0236 69 H11 21.9511 -6.8351 3.6551 H 1 UNK 0.0236 70 H12 20.3384 -3.6654 -0.1662 H 1 UNK 0.0234 71 H13 20.9544 -3.7768 1.4652 H 1 UNK 0.0234 72 H14 19.3756 -3.0878 1.1726 H 1 UNK 0.0234 73 H15 17.0292 -4.3769 1.4992 H 1 UNK 0.2098 74 H16 27.5762 -5.7051 -0.4876 H 1 UNK 0.0279 75 H17 26.6348 -5.4835 0.9676 H 1 UNK 0.0279 76 H18 25.9005 -5.2222 -0.5963 H 1 UNK 0.0279 77 H19 27.3726 -10.1310 -1.4048 H 1 UNK 0.1554 78 H20 16.2625 -6.1706 -1.3454 H 1 UNK 0.0741 79 H21 16.5120 -8.5135 -1.3799 H 1 UNK 0.0362 80 H22 25.6874 -8.0152 -2.7847 H 1 UNK 0.2923 81 H23 23.2875 -7.3887 -3.1529 H 1 UNK 0.2922 82 H24 16.6397 -6.2346 2.2668 H 1 UNK 0.0234 83 H25 18.2105 -6.9971 2.3304 H 1 UNK 0.0234 84 H26 16.7939 -7.9456 1.9475 H 1 UNK 0.0234 85 H27 13.2366 -4.8597 1.3482 H 1 UNK 0.0342 86 H28 12.1810 -5.0936 -0.0244 H 1 UNK 0.0342 87 H29 13.1432 -3.6405 0.1002 H 1 UNK 0.0342 88 H30 14.7779 -9.8645 0.0661 H 1 UNK 0.0645 89 H31 17.5418 -9.0798 1.0357 H 1 UNK 0.0628 90 H32 13.5976 -7.7220 -1.1649 H 1 UNK 0.0234 91 H33 14.2040 -9.1036 -2.0462 H 1 UNK 0.0234 92 H34 14.6042 -7.4866 -2.5736 H 1 UNK 0.0234 93 H35 13.9895 -8.8805 3.2896 H 1 UNK 0.0524 94 H36 15.3638 -9.8552 2.8265 H 1 UNK 0.0524 95 H37 13.8105 -10.1200 2.0713 H 1 UNK 0.0524 96 H38 16.1600 -11.6483 0.5153 H 1 UNK 0.1022 97 H39 17.5091 -12.6387 -1.3916 H 1 UNK 0.0309 98 H40 18.6536 -13.6934 -0.5974 H 1 UNK 0.0309 99 H41 19.1319 -12.7978 -2.0194 H 1 UNK 0.0309 100 H42 20.0585 -7.2945 -3.2861 H 1 UNK 0.0280 101 H43 18.9612 -7.6263 -1.9675 H 1 UNK 0.0280 102 H44 18.9875 -8.6727 -3.3665 H 1 UNK 0.0280 103 H45 22.6637 -12.8255 0.9194 H 1 UNK 0.1717 104 H46 24.5108 -14.4264 2.2859 H 1 UNK 0.0703 105 H47 28.4456 -13.0379 1.6013 H 1 UNK 0.0679 106 H48 27.5657 -11.2528 0.1789 H 1 UNK 0.1382 107 H49 26.3060 -15.5712 3.3085 H 1 UNK 0.0278 108 H50 27.6469 -14.5432 3.7535 H 1 UNK 0.0278 109 H51 27.7732 -15.5896 2.3598 H 1 UNK 0.0278 @BOND 1 1 2 1 2 5 1 1 3 1 14 1 4 2 18 1 5 2 33 1 6 4 3 1 7 4 5 1 8 7 4 1 9 5 13 1 10 6 7 1 11 11 6 2 12 7 12 1 13 9 8 1 14 8 16 2 15 8 17 am 16 10 9 2 17 9 15 1 18 10 11 1 19 17 21 1 20 18 19 1 21 18 20 1 22 19 34 1 23 20 37 1 24 20 40 1 25 21 22 1 26 21 23 1 27 22 51 1 28 23 24 1 29 23 31 1 30 24 25 1 31 24 27 1 32 25 26 1 33 25 30 1 34 26 22 1 35 26 49 1 36 27 28 1 37 27 32 1 38 28 29 1 39 28 48 1 40 29 30 1 41 29 44 1 42 30 46 1 43 34 35 1 44 34 36 2 45 37 38 1 46 37 39 1 47 38 41 1 48 39 42 2 49 42 43 1 50 43 45 1 51 44 45 1 52 45 46 1 53 45 47 1 54 49 50 1 55 50 51 1 56 50 53 1 57 51 56 1 58 46 52 2 59 53 54 1 60 54 55 1 61 54 57 1 62 55 56 1 63 1 58 1 64 2 59 1 65 3 60 1 66 4 61 1 67 5 62 1 68 6 63 1 69 7 64 1 70 10 65 1 71 11 66 1 72 12 67 1 73 12 68 1 74 12 69 1 75 13 70 1 76 13 71 1 77 13 72 1 78 14 73 1 79 15 74 1 80 15 75 1 81 15 76 1 82 17 77 1 83 18 78 1 84 20 79 1 85 31 80 1 86 32 81 1 87 33 82 1 88 33 83 1 89 33 84 1 90 35 85 1 91 35 86 1 92 35 87 1 93 37 88 1 94 39 89 1 95 40 90 1 96 40 91 1 97 40 92 1 98 41 93 1 99 41 94 1 100 41 95 1 101 42 96 1 102 47 97 1 103 47 98 1 104 47 99 1 105 48 100 1 106 48 101 1 107 48 102 1 108 49 103 1 109 53 104 1 110 55 105 1 111 56 106 1 112 57 107 1 113 57 108 1 114 57 109 1 @MOLECULE FDBD01067 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.0947 -2.3694 0.8733 Cl 1 UNK -0.0830 2 O 1.7758 -1.8776 1.0184 O.2 1 UNK -0.2907 3 N 0.6909 -1.4618 -1.4160 N.4 1 UNK 0.2379 4 C 0.7368 -0.2911 -0.5220 C.3 1 UNK 0.0742 5 C1 1.5947 0.7771 -1.2489 C.3 1 UNK 0.0047 6 C2 1.9769 1.9569 -0.3493 C.3 1 UNK -0.0465 7 C3 2.7523 1.4753 0.8732 C.3 1 UNK -0.0459 8 C4 1.5429 -0.7042 0.7252 C.2 1 UNK 0.1880 9 C5 1.9812 0.4187 1.6475 C.3 1 UNK 0.0121 10 C6 -0.6918 0.1244 -0.1500 C.ar 1 UNK 0.0288 11 C7 -1.5707 -0.7578 0.4790 C.ar 1 UNK 0.0502 12 C8 -1.1060 1.4205 -0.4574 C.ar 1 UNK -0.0511 13 C9 -0.0488 -1.1535 -2.6297 C.3 1 UNK -0.0436 14 C10 -2.8634 -0.3439 0.8002 C.ar 1 UNK -0.0429 15 C11 -2.3987 1.8344 -0.1361 C.ar 1 UNK -0.0612 16 C12 -3.2774 0.9521 0.4925 C.ar 1 UNK -0.0604 17 H 0.2335 -2.2346 -0.9324 H 1 UNK 0.2024 18 H1 1.6450 -1.7181 -1.6698 H 1 UNK 0.2024 19 H2 1.0378 1.1512 -2.0825 H 1 UNK 0.0331 20 H3 2.5035 0.3019 -1.5542 H 1 UNK 0.0331 21 H4 1.0866 2.4550 -0.0265 H 1 UNK 0.0268 22 H5 2.5967 2.6275 -0.9070 H 1 UNK 0.0268 23 H6 2.9386 2.3097 1.5166 H 1 UNK 0.0269 24 H7 3.6693 1.0390 0.5360 H 1 UNK 0.0269 25 H8 1.1169 0.8678 2.0904 H 1 UNK 0.0344 26 H9 2.6174 0.0138 2.4066 H 1 UNK 0.0344 27 H10 -0.4559 2.0732 -0.9226 H 1 UNK 0.0623 28 H11 -1.0526 -0.8828 -2.3766 H 1 UNK 0.0777 29 H12 -0.0611 -2.0123 -3.2678 H 1 UNK 0.0777 30 H13 0.4231 -0.3385 -3.1377 H 1 UNK 0.0777 31 H14 -3.5135 -0.9965 1.2655 H 1 UNK 0.0632 32 H15 -2.7050 2.7933 -0.3634 H 1 UNK 0.0618 33 H16 -4.2339 1.2582 0.7299 H 1 UNK 0.0618 @BOND 1 1 11 1 2 2 8 2 3 3 4 1 4 3 13 1 5 4 5 1 6 4 8 1 7 4 10 1 8 5 6 1 9 6 7 1 10 7 9 1 11 8 9 1 12 10 11 ar 13 10 12 ar 14 11 14 ar 15 12 15 ar 16 14 16 ar 17 15 16 ar 18 3 17 1 19 3 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 9 25 1 27 9 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 @MOLECULE FDBD01068 65 69 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7759 -0.7608 0.5222 O.3 1 UNK -0.3342 2 O1 -3.3869 -1.3090 -1.6741 O.3 1 UNK -0.3448 3 O2 1.0724 2.7608 1.0006 O.3 1 UNK -0.3914 4 O3 -4.7127 1.6283 -0.5333 O.2 1 UNK -0.2918 5 O4 -5.0191 1.9755 2.1845 O.3 1 UNK -0.3874 6 O5 6.3148 -1.8857 1.0585 O.2 1 UNK -0.2879 7 C -1.2594 1.0729 -0.1471 C.3 1 UNK 0.0121 8 C1 -0.4683 0.0786 -1.0273 C.3 1 UNK -0.0268 9 C2 1.0046 0.4676 -1.2127 C.3 1 UNK -0.0310 10 C3 -2.6687 0.4364 -0.2423 C.3 1 UNK 0.1637 11 C4 1.6978 0.5056 0.1957 C.3 1 UNK 0.0007 12 C5 -1.3553 -0.0913 -2.2628 C.3 1 UNK -0.0196 13 C6 -2.7912 -0.0147 -1.7018 C.3 1 UNK 0.0984 14 C7 -0.6125 1.0627 1.2507 C.3 1 UNK -0.0177 15 C8 0.9012 1.3688 1.2259 C.3 1 UNK 0.0600 16 C9 3.2468 0.7979 0.0855 C.3 1 UNK 0.0131 17 C10 1.7086 -0.5295 -2.1512 C.3 1 UNK -0.0458 18 C11 -1.3022 2.5120 -0.7289 C.3 1 UNK -0.0561 19 C12 3.2050 -0.2656 -2.2623 C.3 1 UNK -0.0302 20 C13 3.8323 -0.2276 -0.8923 C.2 1 UNK -0.0559 21 C14 -3.7920 1.3170 0.2209 C.2 1 UNK 0.1931 22 C15 -3.4736 -1.6913 -0.3034 C.3 1 UNK 0.1610 23 C16 3.5899 2.2087 -0.4445 C.3 1 UNK -0.0520 24 C17 3.8971 0.6843 1.4562 C.2 1 UNK -0.0701 25 C18 -2.8856 -3.0758 -0.1188 C.3 1 UNK -0.0018 26 C19 -3.7224 1.7932 1.6563 C.3 1 UNK 0.1053 27 C20 4.8134 -1.0865 -0.5739 C.2 1 UNK -0.0149 28 C21 4.8731 -0.1693 1.7801 C.2 1 UNK -0.0180 29 C22 5.4088 -1.1084 0.7778 C.2 1 UNK 0.1787 30 C23 -2.9782 -3.5391 1.3356 C.3 1 UNK -0.0513 31 C24 -2.3619 -4.9157 1.5261 C.3 1 UNK -0.0651 32 H 2.0191 2.9713 0.9820 H 1 UNK 0.2098 33 H1 -4.9541 2.2801 3.1031 H 1 UNK 0.2100 34 H2 -0.3071 -0.8837 -0.5880 H 1 UNK 0.0311 35 H3 1.0720 1.4357 -1.6634 H 1 UNK 0.0308 36 H4 1.6580 -0.4764 0.6188 H 1 UNK 0.0340 37 H5 -1.1793 -1.0373 -2.7307 H 1 UNK 0.0294 38 H6 -1.1650 0.6481 -3.0124 H 1 UNK 0.0294 39 H7 -3.3793 0.6442 -2.3059 H 1 UNK 0.0630 40 H8 -0.7562 0.0951 1.6843 H 1 UNK 0.0297 41 H9 -1.0826 1.8350 1.8230 H 1 UNK 0.0297 42 H10 1.3149 1.0975 2.1747 H 1 UNK 0.0596 43 H11 1.2726 -0.4511 -3.1252 H 1 UNK 0.0271 44 H12 1.5798 -1.5096 -1.7416 H 1 UNK 0.0271 45 H13 -1.7551 2.4916 -1.6981 H 1 UNK 0.0236 46 H14 -0.3060 2.8942 -0.8087 H 1 UNK 0.0236 47 H15 -1.8750 3.1419 -0.0808 H 1 UNK 0.0236 48 H16 3.3626 0.6742 -2.7489 H 1 UNK 0.0310 49 H17 3.6561 -1.0524 -2.8301 H 1 UNK 0.0310 50 H18 -4.5045 -1.6990 -0.0168 H 1 UNK 0.0910 51 H19 3.1537 2.3419 -1.4124 H 1 UNK 0.0241 52 H20 4.6523 2.3148 -0.5144 H 1 UNK 0.0241 53 H21 3.2012 2.9460 0.2264 H 1 UNK 0.0241 54 H22 3.5568 1.3180 2.1962 H 1 UNK 0.0582 55 H23 -1.8568 -3.0578 -0.4124 H 1 UNK 0.0314 56 H24 -3.4444 -3.7593 -0.7233 H 1 UNK 0.0314 57 H25 -3.2031 1.0648 2.2433 H 1 UNK 0.0637 58 H26 -3.2048 2.7293 1.6837 H 1 UNK 0.0637 59 H27 5.1592 -1.7457 -1.2887 H 1 UNK 0.0655 60 H28 5.2546 -0.1711 2.7390 H 1 UNK 0.0653 61 H29 -4.0083 -3.5773 1.6227 H 1 UNK 0.0264 62 H30 -2.4371 -2.8438 1.9428 H 1 UNK 0.0264 63 H31 -2.8887 -5.6284 0.9266 H 1 UNK 0.0230 64 H32 -2.4291 -5.1971 2.5562 H 1 UNK 0.0230 65 H33 -1.3341 -4.8905 1.2295 H 1 UNK 0.0230 @BOND 1 1 10 1 2 1 22 1 3 2 13 1 4 2 22 1 5 3 15 1 6 4 21 2 7 5 26 1 8 6 29 2 9 7 8 1 10 7 10 1 11 7 14 1 12 7 18 1 13 8 9 1 14 8 12 1 15 9 11 1 16 9 17 1 17 10 13 1 18 10 21 1 19 11 15 1 20 11 16 1 21 12 13 1 22 14 15 1 23 16 20 1 24 16 23 1 25 16 24 1 26 17 19 1 27 19 20 1 28 20 27 2 29 21 26 1 30 22 25 1 31 24 28 2 32 25 30 1 33 27 29 1 34 28 29 1 35 30 31 1 36 3 32 1 37 5 33 1 38 8 34 1 39 9 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 15 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 28 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 31 65 1 @MOLECULE FDBD01069 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.0461 10.3788 -0.6100 O.2 1 UNK -0.2652 2 O1 8.2186 3.5060 -0.8937 O.2 1 UNK -0.2652 3 O2 5.1602 6.1311 0.9479 O.2 1 UNK -0.2462 4 O3 3.9504 2.0505 -0.5384 O.2 1 UNK -0.2462 5 N 7.1250 7.1554 0.6946 N.am 1 UNK -0.2796 6 N1 5.5483 0.5950 0.0067 N.am 1 UNK -0.2796 7 N2 5.0770 8.2366 0.1759 N.am 1 UNK -0.2622 8 N3 6.0579 2.7953 -0.7206 N.am 1 UNK -0.2622 9 N4 8.0710 10.3813 -0.4076 N.ar 1 UNK -0.3389 10 N5 9.0828 0.7436 0.0190 N.ar 1 UNK -0.3389 11 N6 9.1434 8.5936 0.3022 N.ar 1 UNK -0.2179 12 N7 7.5811 -0.7803 0.5243 N.ar 1 UNK -0.2179 13 N8 2.6100 5.3420 -1.0778 N.4 1 UNK 0.2223 14 N9 0.1900 4.2161 0.3936 N.4 1 UNK 0.2223 15 C 7.8295 8.3200 0.3169 C.ar 1 UNK 0.1676 16 C1 6.9285 0.3251 0.1323 C.ar 1 UNK 0.1676 17 C2 7.1595 9.4357 -0.1278 C.ar 1 UNK 0.1488 18 C3 7.8675 1.2809 -0.1735 C.ar 1 UNK 0.1488 19 C4 5.6585 9.3998 -0.2126 C.2 1 UNK 0.2820 20 C5 7.4033 2.6374 -0.6297 C.2 1 UNK 0.2820 21 C6 5.7660 7.1387 0.6165 C.2 1 UNK 0.3331 22 C7 5.1439 1.8217 -0.4212 C.2 1 UNK 0.3331 23 C8 7.8538 5.9950 1.1741 C.3 1 UNK 0.0181 24 C9 4.5774 -0.4389 0.3235 C.3 1 UNK 0.0181 25 C10 3.6249 8.1590 0.1257 C.3 1 UNK 0.0196 26 C11 5.5610 4.0866 -1.1690 C.3 1 UNK 0.0196 27 C12 9.2957 9.8660 -0.1412 C.ar 1 UNK 0.0963 28 C13 8.9104 -0.5295 0.4485 C.ar 1 UNK 0.0963 29 C14 2.5098 5.0445 0.3575 C.3 1 UNK 0.0056 30 C15 1.5965 3.8212 0.5609 C.3 1 UNK 0.0056 31 H 7.8832 11.2867 -0.7457 H 1 UNK 0.1670 32 H1 9.9458 1.1947 -0.1262 H 1 UNK 0.1670 33 H2 3.2144 6.1520 -1.2158 H 1 UNK 0.1996 34 H3 1.6815 5.5435 -1.4489 H 1 UNK 0.1996 35 H4 3.0036 4.5371 -1.5652 H 1 UNK 0.1996 36 H5 -0.4100 3.4025 0.5293 H 1 UNK 0.1996 37 H6 0.0508 4.5883 -0.5458 H 1 UNK 0.1996 38 H7 -0.0464 4.9314 1.0812 H 1 UNK 0.1996 39 H8 8.9034 6.2028 1.1615 H 1 UNK 0.0458 40 H9 7.6483 5.1578 0.5403 H 1 UNK 0.0458 41 H10 7.5469 5.7692 2.1740 H 1 UNK 0.0458 42 H11 5.0891 -1.3239 0.6396 H 1 UNK 0.0458 43 H12 3.9918 -0.6565 -0.5452 H 1 UNK 0.0458 44 H13 3.9365 -0.0976 1.1094 H 1 UNK 0.0458 45 H14 3.2305 9.0856 -0.2360 H 1 UNK 0.0458 46 H15 3.2438 7.9680 1.1071 H 1 UNK 0.0458 47 H16 3.3326 7.3664 -0.5309 H 1 UNK 0.0458 48 H17 6.3868 4.7387 -1.3631 H 1 UNK 0.0458 49 H18 4.9405 4.5135 -0.4090 H 1 UNK 0.0458 50 H19 4.9902 3.9576 -2.0648 H 1 UNK 0.0458 51 H20 10.1946 10.3597 -0.2566 H 1 UNK 0.1027 52 H21 9.6641 -1.1957 0.6790 H 1 UNK 0.1027 53 H22 2.0965 5.8883 0.8695 H 1 UNK 0.0866 54 H23 3.4832 4.8343 0.7489 H 1 UNK 0.0866 55 H24 1.8428 3.0702 -0.1604 H 1 UNK 0.0866 56 H25 1.7396 3.4338 1.5480 H 1 UNK 0.0866 @BOND 1 19 1 2 2 20 2 2 3 21 3 2 4 22 4 2 5 15 5 1 6 5 21 am 7 5 23 1 8 16 6 1 9 6 22 am 10 6 24 1 11 7 19 am 12 21 7 am 13 7 25 1 14 8 20 am 15 22 8 am 16 8 26 1 17 9 17 ar 18 27 9 ar 19 10 18 ar 20 28 10 ar 21 11 15 ar 22 11 27 ar 23 12 16 ar 24 12 28 ar 25 29 13 1 26 30 14 1 27 15 17 ar 28 16 18 ar 29 17 19 1 30 18 20 1 31 29 30 1 32 9 31 1 33 10 32 1 34 13 33 1 35 13 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 14 38 1 40 23 39 1 41 23 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 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1 UNK 0.0634 19 C12 3.5175 2.8555 0.0143 C.ar 1 UNK -0.0472 20 C13 -7.3026 -1.2977 -0.3350 C.3 1 UNK 0.0710 21 C14 1.6407 3.0823 -1.4893 C.ar 1 UNK -0.0609 22 C15 2.8107 3.5950 -0.9349 C.ar 1 UNK -0.0607 23 C16 3.6090 -2.5890 -0.8134 C.ar 1 UNK -0.0097 24 C17 5.6767 -1.0475 0.2284 C.ar 1 UNK -0.0438 25 C18 -8.6224 -0.7843 -0.8776 C.3 1 UNK 0.0676 26 C19 4.9323 -2.8825 -1.1451 C.ar 1 UNK -0.0576 27 C20 5.9658 -2.1130 -0.6220 C.ar 1 UNK -0.0604 28 H -9.9412 0.5916 -0.3760 H 1 UNK 0.2095 29 H1 -2.9849 -0.2123 1.6575 H 1 UNK 0.2037 30 H2 -2.0823 -0.5528 -1.0961 H 1 UNK 0.0852 31 H3 -2.8904 -1.7621 -0.1091 H 1 UNK 0.0852 32 H4 -2.4074 2.0645 1.3899 H 1 UNK 0.0852 33 H5 -1.7907 1.6777 -0.2101 H 1 UNK 0.0852 34 H6 -1.0486 -1.8098 1.4365 H 1 UNK 0.0780 35 H7 -0.4230 -2.0441 -0.1829 H 1 UNK 0.0780 36 H8 0.0607 1.7692 1.3366 H 1 UNK 0.0780 37 H9 -0.7422 0.6390 2.4075 H 1 UNK 0.0780 38 H10 -4.0211 0.8561 -0.8427 H 1 UNK 0.0837 39 H11 -4.5538 1.3120 0.7673 H 1 UNK 0.0837 40 H12 -4.7121 -1.4487 -0.4094 H 1 UNK 0.0613 41 H13 -5.2258 -1.0046 1.1949 H 1 UNK 0.0613 42 H14 0.2993 1.4563 -1.4987 H 1 UNK 0.0626 43 H15 4.3836 3.2404 0.4226 H 1 UNK 0.0629 44 H16 -7.4412 -1.6586 0.6627 H 1 UNK 0.0583 45 H17 -6.9449 -2.0959 -0.9513 H 1 UNK 0.0583 46 H18 1.1220 3.6282 -2.1950 H 1 UNK 0.0618 47 H19 3.1555 4.5230 -1.2264 H 1 UNK 0.0618 48 H20 2.8485 -3.1717 -1.1970 H 1 UNK 0.0661 49 H21 6.4446 -0.4784 0.6175 H 1 UNK 0.0630 50 H22 -8.4802 -0.4072 -1.8688 H 1 UNK 0.0580 51 H23 -9.3365 -1.5807 -0.9035 H 1 UNK 0.0580 52 H24 5.1438 -3.6698 -1.7779 H 1 UNK 0.0619 53 H25 6.9453 -2.3307 -0.8632 H 1 UNK 0.0618 @BOND 1 1 15 1 2 1 18 1 3 2 13 1 4 2 20 1 5 3 25 1 6 4 7 1 7 4 8 1 8 4 11 1 9 5 9 1 10 5 10 1 11 5 12 1 12 6 12 2 13 6 17 1 14 7 9 1 15 8 10 1 16 11 13 1 17 12 14 1 18 14 15 ar 19 14 16 ar 20 15 19 ar 21 16 21 ar 22 17 18 ar 23 17 23 ar 24 18 24 ar 25 19 22 ar 26 20 25 1 27 21 22 ar 28 23 26 ar 29 24 27 ar 30 26 27 ar 31 3 28 1 32 4 29 1 33 7 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 9 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0.2471 17 C 1.9192 4.4031 0.4311 C.3 1 UNK 0.0110 18 C1 20.8228 -4.3957 0.4324 C.3 1 UNK 0.0110 19 C2 2.9501 2.7486 1.8306 C.3 1 UNK -0.0257 20 C3 19.8205 -2.7081 1.8115 C.3 1 UNK -0.0257 21 C4 3.6673 2.9953 -0.4884 C.3 1 UNK -0.0266 22 C5 19.0763 -2.9923 -0.4962 C.3 1 UNK -0.0266 23 C6 0.7497 3.4499 0.1733 C.ar 1 UNK 0.0076 24 C7 21.9884 -3.4522 0.1251 C.ar 1 UNK 0.0076 25 C8 1.9884 1.6094 1.4324 C.3 1 UNK 0.0133 26 C9 20.7887 -1.5850 1.3850 C.3 1 UNK 0.0133 27 C10 4.1748 4.6746 1.1689 C.3 1 UNK -0.0407 28 C11 18.5721 -4.6340 1.1996 C.3 1 UNK -0.0407 29 C12 2.0781 5.4187 -0.7207 C.3 1 UNK 0.0202 30 C13 20.6381 -5.4441 -0.6859 C.3 1 UNK 0.0202 31 C14 0.7855 2.1369 0.6526 C.ar 1 UNK -0.0302 32 C15 21.9706 -2.1325 0.5871 C.ar 1 UNK -0.0302 33 C16 4.9297 2.1516 -0.2185 C.3 1 UNK 0.0219 34 C17 17.8365 -2.1150 -0.2282 C.3 1 UNK 0.0219 35 C18 -0.3669 3.8881 -0.5428 C.ar 1 UNK -0.0075 36 C19 23.0824 -3.9036 -0.6176 C.ar 1 UNK -0.0075 37 C20 1.3496 6.7048 -0.3499 C.ar 1 UNK -0.0346 38 C21 21.3359 -6.7386 -0.2847 C.ar 1 UNK -0.0346 39 C22 -0.2949 1.2832 0.4175 C.ar 1 UNK -0.0125 40 C23 23.0507 -1.2887 0.3178 C.ar 1 UNK -0.0125 41 C24 6.1849 3.0131 -0.4462 C.3 1 UNK 0.0973 42 C25 16.5611 -2.9644 -0.3743 C.3 1 UNK 0.0973 43 C26 -1.4549 3.0413 -0.7637 C.ar 1 UNK 0.1620 44 C27 24.1696 -3.0656 -0.8749 C.ar 1 UNK 0.1620 45 C28 -1.4147 1.7230 -0.2965 C.ar 1 UNK 0.1618 46 C29 24.1507 -1.7434 -0.4171 C.ar 1 UNK 0.1618 47 C30 -0.0310 6.8056 -0.5286 C.ar 1 UNK -0.0127 48 C31 22.7299 -6.8002 -0.2458 C.ar 1 UNK -0.0127 49 C32 2.0611 7.7860 0.1728 C.ar 1 UNK -0.0127 50 C33 20.5847 -7.8678 0.0461 C.ar 1 UNK -0.0127 51 C34 1.3949 8.9613 0.5354 C.ar 1 UNK 0.1654 52 C35 21.2212 -9.0571 0.4171 C.ar 1 UNK 0.1654 53 C36 -0.7078 7.9730 -0.1639 C.ar 1 UNK 0.1654 54 C37 23.3770 -7.9833 0.1222 C.ar 1 UNK 0.1654 55 C38 0.0097 9.0556 0.3540 C.ar 1 UNK 0.2035 56 C39 22.6200 -9.1153 0.4397 C.ar 1 UNK 0.2035 57 C40 8.4684 2.8663 -0.6636 C.2 1 UNK 0.3074 58 C41 14.2761 -2.7981 -0.5382 C.2 1 UNK 0.3074 59 C42 -3.7868 3.3415 -0.7265 C.3 1 UNK 0.0790 60 C43 26.5055 -3.3592 -0.9163 C.3 1 UNK 0.0790 61 C44 -2.3544 -0.4544 -0.0019 C.3 1 UNK 0.0790 62 C45 25.1397 0.4106 -0.1129 C.3 1 UNK 0.0790 63 C46 9.7234 2.0442 -0.7060 C.3 1 UNK 0.0483 64 C47 13.0302 -1.9650 -0.6162 C.3 1 UNK 0.0483 65 C48 9.9502 1.3659 0.6578 C.3 1 UNK -0.0247 66 C49 12.8072 -1.2294 0.7179 C.3 1 UNK -0.0247 67 C50 3.5129 9.8498 1.1973 C.3 1 UNK 0.0790 68 C51 19.0544 -10.0380 0.6587 C.3 1 UNK 0.0790 69 C52 -2.7433 6.8758 -0.7603 C.3 1 UNK 0.0790 70 C53 25.4486 -6.8256 -0.1392 C.3 1 UNK 0.0790 71 C54 -0.1228 11.3867 0.0597 C.3 1 UNK 0.0791 72 C55 22.8586 -11.4113 -0.0160 C.3 1 UNK 0.0791 73 C56 11.3096 0.7308 0.6728 C.2 1 UNK -0.0874 74 C57 11.4469 -0.5965 0.7075 C.2 1 UNK -0.0874 75 H 1.6827 4.9552 1.3166 H 1 UNK 0.0908 76 H1 21.0749 -4.9244 1.3278 H 1 UNK 0.0908 77 H2 2.5294 3.2837 2.6562 H 1 UNK 0.0818 78 H3 3.8909 2.3116 2.0931 H 1 UNK 0.0818 79 H4 20.2442 -3.2325 2.6424 H 1 UNK 0.0818 80 H5 18.8863 -2.2573 2.0741 H 1 UNK 0.0818 81 H6 3.8974 3.7269 -1.2345 H 1 UNK 0.0816 82 H7 2.8959 2.3286 -0.8131 H 1 UNK 0.0816 83 H8 18.8182 -3.7373 -1.2196 H 1 UNK 0.0816 84 H9 19.8557 -2.3499 -0.8493 H 1 UNK 0.0816 85 H10 1.6409 1.1222 2.3194 H 1 UNK 0.0365 86 H11 2.5208 0.9255 0.8048 H 1 UNK 0.0365 87 H12 21.1588 -1.0947 2.2611 H 1 UNK 0.0365 88 H13 20.2526 -0.9008 0.7610 H 1 UNK 0.0365 89 H14 3.8136 5.1736 2.0438 H 1 UNK 0.0778 90 H15 4.3427 5.3919 0.3929 H 1 UNK 0.0778 91 H16 5.0928 4.1744 1.3969 H 1 UNK 0.0778 92 H17 18.9384 -5.1188 2.0804 H 1 UNK 0.0778 93 H18 18.3896 -5.3650 0.4399 H 1 UNK 0.0778 94 H19 17.6610 -4.1212 1.4274 H 1 UNK 0.0778 95 H20 1.6575 5.0135 -1.6172 H 1 UNK 0.0372 96 H21 3.1158 5.6239 -0.8821 H 1 UNK 0.0372 97 H22 21.0647 -5.0753 -1.5953 H 1 UNK 0.0372 98 H23 19.5948 -5.6306 -0.8330 H 1 UNK 0.0372 99 H24 4.9472 1.3139 -0.8840 H 1 UNK 0.0350 100 H25 4.9156 1.8047 0.7936 H 1 UNK 0.0350 101 H26 17.8109 -1.3101 -0.9327 H 1 UNK 0.0350 102 H27 17.8886 -1.7203 0.7650 H 1 UNK 0.0350 103 H28 -0.3879 4.8509 -0.9136 H 1 UNK 0.0660 104 H29 23.0871 -4.8695 -0.9810 H 1 UNK 0.0660 105 H30 -0.2667 0.3156 0.7751 H 1 UNK 0.0658 106 H31 23.0370 -0.3171 0.6655 H 1 UNK 0.0658 107 H32 6.1012 3.5256 -1.3817 H 1 UNK 0.0699 108 H33 6.2758 3.7283 0.3445 H 1 UNK 0.0699 109 H34 16.6158 -3.5367 -1.2767 H 1 UNK 0.0699 110 H35 16.4757 -3.6243 0.4636 H 1 UNK 0.0699 111 H36 -0.5552 6.0136 -0.9323 H 1 UNK 0.0658 112 H37 23.2866 -5.9664 -0.4905 H 1 UNK 0.0658 113 H38 3.0839 7.7179 0.2923 H 1 UNK 0.0658 114 H39 19.5540 -7.8250 0.0168 H 1 UNK 0.0658 115 H40 -4.6037 3.7263 -1.3005 H 1 UNK 0.0660 116 H41 -3.7276 3.8648 0.2049 H 1 UNK 0.0660 117 H42 -3.9411 2.2991 -0.5408 H 1 UNK 0.0660 118 H43 27.3009 -3.7564 -1.5117 H 1 UNK 0.0660 119 H44 26.4835 -3.8598 0.0291 H 1 UNK 0.0660 120 H45 26.6640 -2.3123 -0.7620 H 1 UNK 0.0660 121 H46 -3.2201 -1.0321 -0.2503 H 1 UNK 0.0660 122 H47 -2.2620 -0.3898 1.0621 H 1 UNK 0.0660 123 H48 -1.4832 -0.9248 -0.4077 H 1 UNK 0.0660 124 H49 26.0019 0.9813 -0.3882 H 1 UNK 0.0660 125 H50 25.0977 0.3193 0.9524 H 1 UNK 0.0660 126 H51 24.2579 0.9049 -0.4636 H 1 UNK 0.0660 127 H52 10.5557 2.6782 -0.9300 H 1 UNK 0.0380 128 H53 9.6279 1.2932 -1.4621 H 1 UNK 0.0380 129 H54 12.1916 -2.5987 -0.8164 H 1 UNK 0.0380 130 H55 13.1359 -1.2460 -1.4015 H 1 UNK 0.0380 131 H56 9.2030 0.6159 0.8132 H 1 UNK 0.0312 132 H57 9.8857 2.0958 1.4375 H 1 UNK 0.0312 133 H58 13.5537 -0.4725 0.8390 H 1 UNK 0.0312 134 H59 12.8756 -1.9242 1.5287 H 1 UNK 0.0312 135 H60 3.9558 10.7258 1.6233 H 1 UNK 0.0660 136 H61 3.9302 9.6747 0.2277 H 1 UNK 0.0660 137 H62 3.7098 9.0080 1.8277 H 1 UNK 0.0660 138 H63 18.5779 -10.9509 0.9492 H 1 UNK 0.0660 139 H64 18.7973 -9.8081 -0.3542 H 1 UNK 0.0660 140 H65 18.7268 -9.2454 1.2985 H 1 UNK 0.0660 141 H66 -3.7957 7.0509 -0.8419 H 1 UNK 0.0660 142 H67 -2.5662 6.0885 -0.0577 H 1 UNK 0.0660 143 H68 -2.3533 6.5951 -1.7163 H 1 UNK 0.0660 144 H69 26.5058 -6.9759 -0.0718 H 1 UNK 0.0660 145 H70 25.1516 -6.0654 0.5527 H 1 UNK 0.0660 146 H71 25.1942 -6.5223 -1.1333 H 1 UNK 0.0660 147 H72 -0.6815 12.2501 0.3550 H 1 UNK 0.0660 148 H73 -0.1772 11.2729 -1.0028 H 1 UNK 0.0660 149 H74 0.8991 11.5054 0.3538 H 1 UNK 0.0660 150 H75 23.3898 -12.2880 0.2908 H 1 UNK 0.0660 151 H76 23.0689 -11.2088 -1.0454 H 1 UNK 0.0660 152 H77 21.8077 -11.5690 0.1090 H 1 UNK 0.0660 153 H78 12.1505 1.3288 0.6560 H 1 UNK 0.0569 154 H79 10.6065 -1.1951 0.7274 H 1 UNK 0.0569 @BOND 1 1 41 1 2 57 1 1 3 2 42 1 4 58 2 1 5 43 3 1 6 3 59 1 7 44 4 1 8 4 60 1 9 45 5 1 10 5 61 1 11 46 6 1 12 6 62 1 13 51 7 1 14 7 67 1 15 52 8 1 16 8 68 1 17 53 9 1 18 9 69 1 19 54 10 1 20 10 70 1 21 55 11 1 22 11 71 1 23 56 12 1 24 12 72 1 25 57 13 2 26 58 14 2 27 15 17 1 28 15 19 1 29 21 15 1 30 15 27 1 31 16 18 1 32 16 20 1 33 22 16 1 34 16 28 1 35 17 23 1 36 17 29 1 37 18 24 1 38 18 30 1 39 19 25 1 40 20 26 1 41 33 21 1 42 34 22 1 43 23 31 ar 44 23 35 ar 45 24 32 ar 46 24 36 ar 47 25 31 1 48 26 32 1 49 29 37 1 50 30 38 1 51 31 39 ar 52 32 40 ar 53 41 33 1 54 42 34 1 55 35 43 ar 56 36 44 ar 57 37 47 ar 58 37 49 ar 59 38 48 ar 60 38 50 ar 61 39 45 ar 62 40 46 ar 63 43 45 ar 64 44 46 ar 65 47 53 ar 66 48 54 ar 67 49 51 ar 68 50 52 ar 69 51 55 ar 70 52 56 ar 71 53 55 ar 72 54 56 ar 73 63 57 1 74 64 58 1 75 65 63 1 76 66 64 1 77 73 65 1 78 74 66 1 79 73 74 2 80 17 75 1 81 18 76 1 82 19 77 1 83 19 78 1 84 20 79 1 85 20 80 1 86 21 81 1 87 21 82 1 88 22 83 1 89 22 84 1 90 25 85 1 91 25 86 1 92 26 87 1 93 26 88 1 94 27 89 1 95 27 90 1 96 27 91 1 97 28 92 1 98 28 93 1 99 28 94 1 100 29 95 1 101 29 96 1 102 30 97 1 103 30 98 1 104 33 99 1 105 33 100 1 106 34 101 1 107 34 102 1 108 35 103 1 109 36 104 1 110 39 105 1 111 40 106 1 112 41 107 1 113 41 108 1 114 42 109 1 115 42 110 1 116 47 111 1 117 48 112 1 118 49 113 1 119 50 114 1 120 59 115 1 121 59 116 1 122 59 117 1 123 60 118 1 124 60 119 1 125 60 120 1 126 61 121 1 127 61 122 1 128 61 123 1 129 62 124 1 130 62 125 1 131 62 126 1 132 63 127 1 133 63 128 1 134 64 129 1 135 64 130 1 136 65 131 1 137 65 132 1 138 66 133 1 139 66 134 1 140 67 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C12 -2.2839 -2.5988 0.1756 C.3 1 UNK -0.0619 17 C13 3.9142 0.3859 1.1681 C.3 1 UNK -0.0431 18 C14 2.2381 2.0199 1.7095 C.3 1 UNK -0.0431 19 C15 0.5522 3.5273 -0.8089 C.ar 1 UNK -0.0615 20 C16 -4.1063 0.2644 -0.9331 C.ar 1 UNK -0.0615 21 C17 1.5163 1.9567 -2.3711 C.ar 1 UNK -0.0615 22 C18 -4.0416 0.3334 1.4810 C.ar 1 UNK -0.0615 23 C19 1.6666 -2.6904 -1.2227 C.2 1 UNK 0.3042 24 C20 1.3330 3.2691 -1.9353 C.ar 1 UNK -0.0617 25 C21 -4.7692 0.3504 0.2910 C.ar 1 UNK -0.0617 26 C22 2.9891 -3.1210 -0.6646 C.3 1 UNK 0.0332 27 H 2.2312 0.7791 0.1032 H 1 UNK 0.2030 28 H1 -0.3449 -0.7516 2.1916 H 1 UNK 0.0333 29 H2 0.0870 1.0003 1.9778 H 1 UNK 0.0333 30 H3 -0.6249 -1.3063 -1.4555 H 1 UNK 0.0746 31 H4 1.8506 -1.2497 1.2263 H 1 UNK 0.0849 32 H5 -0.4124 -2.6798 1.1853 H 1 UNK 0.0298 33 H6 -0.4445 -3.4848 -0.3859 H 1 UNK 0.0298 34 H7 1.9382 0.5203 3.6805 H 1 UNK 0.0284 35 H8 3.1489 -0.6643 3.2516 H 1 UNK 0.0284 36 H9 1.5356 -1.1800 3.6810 H 1 UNK 0.0284 37 H10 -0.6266 2.6416 0.7180 H 1 UNK 0.0621 38 H11 -2.2060 0.0963 -1.8625 H 1 UNK 0.0621 39 H12 1.0415 -0.0758 -1.9850 H 1 UNK 0.0621 40 H13 -2.0939 0.2162 2.3153 H 1 UNK 0.0621 41 H14 -2.6235 -1.7494 0.7306 H 1 UNK 0.0231 42 H15 -2.6576 -3.4934 0.6284 H 1 UNK 0.0231 43 H16 -2.6404 -2.5328 -0.8311 H 1 UNK 0.0231 44 H17 4.2077 0.3220 2.1951 H 1 UNK 0.0777 45 H18 4.4889 1.1448 0.6795 H 1 UNK 0.0777 46 H19 4.0857 -0.5553 0.6890 H 1 UNK 0.0777 47 H20 2.5084 1.9788 2.7440 H 1 UNK 0.0777 48 H21 1.1989 2.2590 1.6216 H 1 UNK 0.0777 49 H22 2.8198 2.7718 1.2185 H 1 UNK 0.0777 50 H23 0.4165 4.4983 -0.4866 H 1 UNK 0.0618 51 H24 -4.6447 0.2771 -1.8134 H 1 UNK 0.0618 52 H25 2.0939 1.7657 -3.2047 H 1 UNK 0.0618 53 H26 -4.5321 0.3970 2.3867 H 1 UNK 0.0618 54 H27 1.7752 4.0490 -2.4464 H 1 UNK 0.0618 55 H28 -5.7981 0.4266 0.3164 H 1 UNK 0.0618 56 H29 3.3011 -2.4279 0.0885 H 1 UNK 0.0342 57 H30 3.7161 -3.1464 -1.4493 H 1 UNK 0.0342 58 H31 2.8943 -4.0962 -0.2345 H 1 UNK 0.0342 @BOND 1 1 6 1 2 1 23 1 3 2 23 2 4 3 7 1 5 3 17 1 6 3 18 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 6 10 1 13 7 11 1 14 8 12 ar 15 8 14 ar 16 9 13 ar 17 9 15 ar 18 10 16 1 19 12 19 ar 20 13 20 ar 21 14 21 ar 22 15 22 ar 23 19 24 ar 24 20 25 ar 25 21 24 ar 26 22 25 ar 27 23 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 18 48 1 50 18 49 1 51 19 50 1 52 20 51 1 53 21 52 1 54 22 53 1 55 24 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @MOLECULE FDBD01073 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2601 -3.4925 0.6101 O.2 1 UNK -0.2699 2 O1 -5.5682 -0.2317 -0.1082 O.3 1 UNK -0.4951 3 N 0.6082 2.8910 -0.8451 N.4 1 UNK 0.2352 4 N1 0.6456 -1.4477 -0.1142 N.am 1 UNK -0.2813 5 C 1.9012 2.9854 -0.1390 C.3 1 UNK -0.0208 6 C1 1.8728 3.9499 1.0610 C.3 1 UNK -0.0095 7 C2 0.7073 3.6794 2.0075 C.3 1 UNK -0.0432 8 C3 -0.5218 2.6444 0.0630 C.3 1 UNK -0.0319 9 C4 -0.6074 3.6175 1.2400 C.3 1 UNK -0.0123 10 C5 2.3791 1.5866 0.2760 C.3 1 UNK -0.0056 11 C6 2.4456 0.6557 -0.9284 C.3 1 UNK -0.0208 12 C7 0.3680 4.0556 -1.6980 C.3 1 UNK -0.0428 13 C8 2.9235 -0.7172 -0.5299 C.ar 1 UNK -0.0260 14 C9 2.0198 -1.6983 -0.1458 C.ar 1 UNK 0.0369 15 C10 4.2878 -0.9747 -0.5572 C.ar 1 UNK -0.0568 16 C11 2.4886 -2.9606 0.2180 C.ar 1 UNK -0.0402 17 C12 4.7565 -2.2371 -0.1932 C.ar 1 UNK -0.0614 18 C13 3.8570 -3.2301 0.1945 C.ar 1 UNK -0.0600 19 C14 -0.3816 -2.3268 0.2489 C.2 1 UNK 0.2483 20 C15 -1.7571 -1.7715 0.1531 C.ar 1 UNK 0.0372 21 C16 -2.7404 -2.2868 0.9714 C.ar 1 UNK -0.0462 22 C17 -2.0054 -0.7593 -0.7501 C.ar 1 UNK -0.0462 23 C18 -4.0313 -1.7657 0.8825 C.ar 1 UNK -0.0192 24 C19 -3.2962 -0.2382 -0.8390 C.ar 1 UNK -0.0192 25 C20 -4.3092 -0.7414 -0.0227 C.ar 1 UNK 0.1201 26 C21 -5.7824 0.8140 -1.0551 C.3 1 UNK 0.0788 27 H 0.6752 2.0733 -1.4512 H 1 UNK 0.2033 28 H1 0.3654 -0.5421 -0.3798 H 1 UNK 0.1551 29 H2 2.6040 3.4057 -0.8277 H 1 UNK 0.0851 30 H3 1.7896 4.9513 0.6932 H 1 UNK 0.0320 31 H4 2.7776 3.8046 1.6134 H 1 UNK 0.0320 32 H5 0.6541 4.4647 2.7323 H 1 UNK 0.0269 33 H6 0.8680 2.7382 2.4905 H 1 UNK 0.0269 34 H7 -0.4272 1.6529 0.4541 H 1 UNK 0.0814 35 H8 -1.4132 2.7810 -0.5129 H 1 UNK 0.0814 36 H9 -0.8398 4.5936 0.8684 H 1 UNK 0.0317 37 H10 -1.3703 3.2732 1.9065 H 1 UNK 0.0317 38 H11 1.6970 1.1821 0.9943 H 1 UNK 0.0323 39 H12 3.3589 1.6710 0.6976 H 1 UNK 0.0323 40 H13 3.1221 1.0652 -1.6492 H 1 UNK 0.0316 41 H14 1.4629 0.5658 -1.3420 H 1 UNK 0.0316 42 H15 0.2925 4.9331 -1.0904 H 1 UNK 0.0778 43 H16 -0.5437 3.9181 -2.2409 H 1 UNK 0.0778 44 H17 1.1796 4.1671 -2.3863 H 1 UNK 0.0778 45 H18 4.9502 -0.2374 -0.8447 H 1 UNK 0.0621 46 H19 1.8229 -3.6953 0.5046 H 1 UNK 0.0636 47 H20 5.7689 -2.4364 -0.2108 H 1 UNK 0.0618 48 H21 4.2038 -4.1640 0.4639 H 1 UNK 0.0618 49 H22 -2.5249 -3.0447 1.6379 H 1 UNK 0.0626 50 H23 -1.2493 -0.3937 -1.3498 H 1 UNK 0.0626 51 H24 -4.7808 -2.1380 1.4864 H 1 UNK 0.0654 52 H25 -3.5018 0.5196 -1.5087 H 1 UNK 0.0654 53 H26 -6.8066 1.1219 -1.0209 H 1 UNK 0.0660 54 H27 -5.5493 0.4591 -2.0372 H 1 UNK 0.0660 55 H28 -5.1520 1.6452 -0.8173 H 1 UNK 0.0660 @BOND 1 1 19 2 2 2 25 1 3 2 26 1 4 3 5 1 5 3 8 1 6 3 12 1 7 4 14 1 8 4 19 am 9 5 6 1 10 5 10 1 11 6 7 1 12 7 9 1 13 8 9 1 14 10 11 1 15 11 13 1 16 13 14 ar 17 13 15 ar 18 14 16 ar 19 15 17 ar 20 16 18 ar 21 17 18 ar 22 19 20 1 23 20 21 ar 24 20 22 ar 25 21 23 ar 26 22 24 ar 27 23 25 ar 28 24 25 ar 29 3 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 12 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 26 53 1 56 26 54 1 57 26 55 1 @MOLECULE FDBD01074 113 119 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7774 -1.5955 0.3451 C.3 1 UNK 0.1404 2 C1 4.1820 -0.9976 0.1053 C.3 1 UNK 0.1696 3 C2 5.2384 1.2154 -0.9396 C.3 1 UNK 0.0043 4 C3 1.5417 2.1421 -0.7891 C.2 1 UNK 0.1866 5 C4 0.1841 2.3874 -0.0473 C.3 1 UNK 0.1831 6 C5 -0.6000 1.1062 0.2275 C.2 1 UNK -0.0114 7 C6 -1.8787 0.7158 0.2336 C.2 1 UNK -0.0288 8 C7 -2.1866 -0.7740 0.4545 C.3 1 UNK 0.1271 9 C8 -1.0370 -1.7948 0.1088 C.3 1 UNK 0.0215 10 C9 -3.0170 1.6679 0.0022 C.3 1 UNK -0.0399 11 C10 4.4112 -0.7293 1.6041 C.3 1 UNK 0.0909 12 O 4.3403 -2.3790 -0.3021 O.3 1 UNK -0.4528 13 C11 5.4276 -3.0626 0.0957 C.2 1 UNK 0.3046 14 C12 6.5037 -2.4382 0.9402 C.3 1 UNK 0.0333 15 O1 5.5422 -4.2300 -0.2393 O.2 1 UNK -0.2511 16 O2 1.6673 2.7998 -1.8106 O.2 1 UNK -0.2924 17 O3 1.9089 -2.8988 -0.2433 O.3 1 UNK -0.4545 18 C13 2.3115 -6.3358 1.1206 C.ar 1 UNK -0.0478 19 C14 2.4871 -7.6494 0.6785 C.ar 1 UNK -0.0610 20 C15 2.5556 -7.9223 -0.6902 C.ar 1 UNK -0.0617 21 C16 2.4439 -6.8816 -1.6158 C.ar 1 UNK -0.0610 22 C17 2.2659 -5.5687 -1.1723 C.ar 1 UNK -0.0478 23 C18 2.2034 -5.2929 0.1963 C.ar 1 UNK 0.0590 24 C19 2.0230 -3.8700 0.6705 C.2 1 UNK 0.3395 25 O4 1.9983 -3.6448 1.8711 O.2 1 UNK -0.2449 26 O5 0.3600 3.1397 1.1648 O.3 1 UNK -0.4493 27 O6 0.8915 5.1529 1.9265 O.2 1 UNK -0.2511 28 C20 0.6407 4.4359 0.9722 C.2 1 UNK 0.3049 29 C21 0.6317 5.0094 -0.4198 C.3 1 UNK 0.0333 30 C22 2.7710 -0.4926 -0.3315 C.3 1 UNK 0.0580 31 C23 2.7000 1.1495 -0.3500 C.3 1 UNK 0.0662 32 C24 3.2877 1.8080 0.9228 C.3 1 UNK -0.0498 33 C25 0.2781 -1.3837 0.8294 C.3 1 UNK 0.1157 34 O7 0.1326 -1.6436 2.2312 O.3 1 UNK -0.3839 35 C26 1.1628 0.6485 1.6522 C.3 1 UNK -0.0532 36 C27 0.4111 -0.0227 -1.0958 C.3 1 UNK -0.0532 37 C28 3.7980 1.5251 -1.3826 C.3 1 UNK 0.0704 38 O8 3.5495 1.0611 -2.7144 O.3 1 UNK -0.3907 39 C29 5.4242 -0.1417 -0.2331 C.3 1 UNK 0.1035 40 O9 5.5178 0.0797 1.1811 O.3 1 UNK -0.3684 41 C30 0.3384 0.0505 0.4812 C.3 1 UNK 0.0227 42 O10 -3.3700 -1.1736 -0.2533 O.3 1 UNK -0.4550 43 C31 -7.9893 0.1363 -2.2283 C.ar 1 UNK -0.0567 44 C32 -9.1022 0.0050 -3.0626 C.ar 1 UNK -0.0614 45 C33 -10.3012 -0.5002 -2.5529 C.ar 1 UNK -0.0617 46 C34 -10.3865 -0.8767 -1.2100 C.ar 1 UNK -0.0614 47 C35 -8.0763 -0.2364 -0.8842 C.ar 1 UNK -0.0242 48 C36 -9.2737 -0.7455 -0.3754 C.ar 1 UNK -0.0567 49 C37 -5.7534 -1.0603 -0.3977 C.3 1 UNK 0.1740 50 C38 -6.8679 -0.0863 0.0343 C.3 1 UNK 0.0850 51 C39 -4.4913 -0.8083 0.3777 C.2 1 UNK 0.3388 52 O11 -4.5123 -0.2982 1.4881 O.2 1 UNK -0.2478 53 O12 -6.1819 -2.4078 -0.1849 O.3 1 UNK -0.3786 54 N -6.3677 1.2757 -0.0287 N.am 1 UNK -0.3015 55 C40 -7.1826 4.7138 1.1650 C.ar 1 UNK -0.0496 56 C41 -6.6620 6.0100 1.1282 C.ar 1 UNK -0.0610 57 C42 -5.4590 6.2611 0.4633 C.ar 1 UNK -0.0617 58 C43 -4.7801 5.2167 -0.1695 C.ar 1 UNK -0.0610 59 C44 -5.3037 3.9219 -0.1340 C.ar 1 UNK -0.0496 60 C45 -6.5019 3.6660 0.5385 C.ar 1 UNK 0.0367 61 C46 -7.0524 2.2597 0.5862 C.2 1 UNK 0.2446 62 O13 -8.0986 2.0575 1.1823 O.2 1 UNK -0.2702 63 H 2.2232 -1.4148 1.3009 H 1 UNK 0.0768 64 H1 5.5517 1.9859 -0.2664 H 1 UNK 0.0317 65 H2 5.8235 1.1697 -1.8343 H 1 UNK 0.0317 66 H3 -0.4030 2.9704 -0.7258 H 1 UNK 0.0864 67 H4 -2.3174 -0.8273 1.5151 H 1 UNK 0.0783 68 H5 -0.8743 -1.7996 -0.9488 H 1 UNK 0.0334 69 H6 -1.3256 -2.7713 0.4375 H 1 UNK 0.0334 70 H7 -2.6326 2.6574 -0.1324 H 1 UNK 0.0276 71 H8 -3.6728 1.6519 0.8475 H 1 UNK 0.0276 72 H9 -3.5565 1.3727 -0.8734 H 1 UNK 0.0276 73 H10 4.6747 -1.5898 2.1829 H 1 UNK 0.0601 74 H11 3.6407 -0.3617 2.2491 H 1 UNK 0.0601 75 H12 6.2509 -1.4186 1.1435 H 1 UNK 0.0342 76 H13 7.4358 -2.4769 0.4162 H 1 UNK 0.0342 77 H14 6.5901 -2.9748 1.8619 H 1 UNK 0.0342 78 H15 2.2615 -6.1351 2.1317 H 1 UNK 0.0626 79 H16 2.5662 -8.4180 1.3626 H 1 UNK 0.0618 80 H17 2.6886 -8.8920 -1.0172 H 1 UNK 0.0618 81 H18 2.4929 -7.0827 -2.6268 H 1 UNK 0.0618 82 H19 2.1804 -4.8011 -1.8567 H 1 UNK 0.0626 83 H20 0.3934 4.2379 -1.1219 H 1 UNK 0.0342 84 H21 1.5970 5.4118 -0.6460 H 1 UNK 0.0342 85 H22 -0.1017 5.7861 -0.4808 H 1 UNK 0.0342 86 H23 2.4012 -0.4918 -1.3356 H 1 UNK 0.0388 87 H24 2.6306 1.6355 1.7495 H 1 UNK 0.0240 88 H25 3.3921 2.8610 0.7638 H 1 UNK 0.0240 89 H26 4.2464 1.3824 1.1344 H 1 UNK 0.0240 90 H27 0.1007 -2.6015 2.3808 H 1 UNK 0.2104 91 H28 0.6816 0.4202 2.5802 H 1 UNK 0.0239 92 H29 1.2287 1.7102 1.5363 H 1 UNK 0.0239 93 H30 2.1464 0.2274 1.6474 H 1 UNK 0.0239 94 H31 -0.4297 -0.5709 -1.4665 H 1 UNK 0.0239 95 H32 1.3150 -0.5148 -1.3887 H 1 UNK 0.0239 96 H33 0.3973 0.9680 -1.4999 H 1 UNK 0.0239 97 H34 3.7203 2.5918 -1.4142 H 1 UNK 0.0604 98 H35 3.6094 0.0932 -2.7360 H 1 UNK 0.2098 99 H36 6.1680 -0.5585 -0.8795 H 1 UNK 0.0638 100 H37 -7.1033 0.5084 -2.6044 H 1 UNK 0.0621 101 H38 -9.0388 0.2810 -4.0550 H 1 UNK 0.0618 102 H39 -11.1240 -0.5953 -3.1685 H 1 UNK 0.0618 103 H40 -11.2716 -1.2517 -0.8346 H 1 UNK 0.0618 104 H41 -9.3362 -1.0245 0.6162 H 1 UNK 0.0621 105 H42 -5.5527 -0.9031 -1.4369 H 1 UNK 0.0733 106 H43 -7.1658 -0.3113 1.0371 H 1 UNK 0.0580 107 H44 -6.3623 -2.5446 0.7583 H 1 UNK 0.2106 108 H45 -5.5365 1.4779 -0.5159 H 1 UNK 0.1497 109 H46 -8.0716 4.5297 1.6558 H 1 UNK 0.0625 110 H47 -7.1660 6.7819 1.5921 H 1 UNK 0.0618 111 H48 -5.0721 7.2175 0.4396 H 1 UNK 0.0618 112 H49 -3.8926 5.4015 -0.6627 H 1 UNK 0.0618 113 H50 -4.8041 3.1520 -0.6059 H 1 UNK 0.0625 @BOND 1 1 17 1 2 33 1 1 3 2 11 1 4 2 12 1 5 2 39 1 6 5 4 1 7 4 31 1 8 6 5 1 9 5 26 1 10 7 6 2 11 7 10 1 12 8 7 1 13 42 8 1 14 8 9 1 15 11 40 1 16 12 13 1 17 13 14 1 18 13 15 2 19 4 16 2 20 18 19 ar 21 19 20 ar 22 21 20 ar 23 22 21 ar 24 23 18 ar 25 23 22 ar 26 24 23 1 27 17 24 1 28 24 25 2 29 26 28 1 30 28 27 2 31 28 29 1 32 1 30 1 33 30 2 1 34 30 31 1 35 31 32 1 36 31 37 1 37 9 33 1 38 33 34 1 39 33 41 1 40 37 3 1 41 37 38 1 42 39 3 1 43 39 40 1 44 6 41 1 45 41 35 1 46 41 36 1 47 43 44 ar 48 47 43 ar 49 44 45 ar 50 46 45 ar 51 48 46 ar 52 47 48 ar 53 49 51 1 54 49 53 1 55 50 47 1 56 50 49 1 57 54 50 1 58 51 42 1 59 51 52 2 60 55 56 ar 61 56 57 ar 62 58 57 ar 63 59 58 ar 64 60 55 ar 65 60 59 ar 66 61 60 1 67 61 54 am 68 61 62 2 69 1 63 1 70 3 64 1 71 3 65 1 72 5 66 1 73 8 67 1 74 9 68 1 75 9 69 1 76 10 70 1 77 10 71 1 78 10 72 1 79 11 73 1 80 11 74 1 81 14 75 1 82 14 76 1 83 14 77 1 84 18 78 1 85 19 79 1 86 20 80 1 87 21 81 1 88 22 82 1 89 29 83 1 90 29 84 1 91 29 85 1 92 30 86 1 93 32 87 1 94 32 88 1 95 32 89 1 96 34 90 1 97 35 91 1 98 35 92 1 99 35 93 1 100 36 94 1 101 36 95 1 102 36 96 1 103 37 97 1 104 38 98 1 105 39 99 1 106 43 100 1 107 44 101 1 108 45 102 1 109 46 103 1 110 48 104 1 111 49 105 1 112 50 106 1 113 53 107 1 114 54 108 1 115 55 109 1 116 56 110 1 117 57 111 1 118 58 112 1 119 59 113 1 @MOLECULE FDBD01075 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1482 -0.3200 1.9585 O.3 1 UNK -0.3793 2 N -3.6813 -0.9188 0.1978 N.4 1 UNK 0.2352 3 C -3.8867 0.4627 -0.2597 C.3 1 UNK -0.0319 4 C1 -4.7500 -1.8034 -0.2872 C.3 1 UNK -0.0319 5 C2 -2.3737 -1.4115 -0.2341 C.3 1 UNK -0.0318 6 C3 -5.2296 1.0106 0.2254 C.3 1 UNK -0.0123 7 C4 -6.1212 -1.3296 0.1972 C.3 1 UNK -0.0123 8 C5 -6.3842 0.1155 -0.2106 C.3 1 UNK -0.0434 9 C6 -1.2579 -0.5589 0.3718 C.3 1 UNK -0.0093 10 C7 0.1265 -1.0794 -0.0570 C.3 1 UNK -0.0108 11 C8 1.3257 -0.2731 0.5297 C.3 1 UNK 0.1160 12 C9 1.3350 1.2144 0.1409 C.ar 1 UNK -0.0117 13 C10 2.6585 -0.9290 0.1409 C.ar 1 UNK -0.0117 14 C11 0.8849 1.5646 -1.1076 C.ar 1 UNK -0.0555 15 C12 3.6802 -0.9279 1.0589 C.ar 1 UNK -0.0555 16 C13 1.7933 2.1249 1.0599 C.ar 1 UNK -0.0555 17 C14 2.7713 -1.4884 -1.1084 C.ar 1 UNK -0.0555 18 C15 0.8933 2.9143 -1.4601 C.ar 1 UNK -0.0614 19 C16 4.8909 -1.5240 0.7054 C.ar 1 UNK -0.0614 20 C17 1.8019 3.4744 0.7074 C.ar 1 UNK -0.0614 21 C18 3.9819 -2.0843 -1.4618 C.ar 1 UNK -0.0614 22 C19 1.3516 3.8694 -0.5526 C.ar 1 UNK -0.0617 23 C20 5.0418 -2.1026 -0.5548 C.ar 1 UNK -0.0617 24 H 0.3042 0.0965 2.1933 H 1 UNK 0.2111 25 H1 -3.7108 -0.9201 1.2174 H 1 UNK 0.2033 26 H2 -3.8671 0.4830 -1.3293 H 1 UNK 0.0814 27 H3 -3.1057 1.0732 0.1429 H 1 UNK 0.0814 28 H4 -4.5747 -2.7945 0.0760 H 1 UNK 0.0814 29 H5 -4.7441 -1.7876 -1.3571 H 1 UNK 0.0814 30 H6 -2.3138 -1.3644 -1.3014 H 1 UNK 0.0814 31 H7 -2.2568 -2.4227 0.0956 H 1 UNK 0.0814 32 H8 -5.3743 1.9893 -0.1823 H 1 UNK 0.0317 33 H9 -5.2139 1.0440 1.2948 H 1 UNK 0.0317 34 H10 -6.1583 -1.4029 1.2640 H 1 UNK 0.0317 35 H11 -6.8700 -1.9485 -0.2513 H 1 UNK 0.0317 36 H12 -6.4885 0.1680 -1.2742 H 1 UNK 0.0269 37 H13 -7.2820 0.4518 0.2646 H 1 UNK 0.0269 38 H14 -1.3303 -0.5942 1.4388 H 1 UNK 0.0318 39 H15 -1.3681 0.4465 0.0225 H 1 UNK 0.0318 40 H16 0.1845 -1.0369 -1.1246 H 1 UNK 0.0301 41 H17 0.2110 -2.0753 0.3249 H 1 UNK 0.0301 42 H18 0.5487 0.8473 -1.7690 H 1 UNK 0.0621 43 H19 3.5552 -0.4964 1.9880 H 1 UNK 0.0621 44 H20 2.1233 1.8187 1.9885 H 1 UNK 0.0621 45 H21 1.9793 -1.4683 -1.7698 H 1 UNK 0.0621 46 H22 0.5604 3.2062 -2.3923 H 1 UNK 0.0618 47 H23 5.6750 -1.5369 1.3763 H 1 UNK 0.0618 48 H24 2.1414 4.1808 1.3788 H 1 UNK 0.0618 49 H25 4.0936 -2.5118 -2.3944 H 1 UNK 0.0618 50 H26 1.3576 4.8679 -0.8132 H 1 UNK 0.0618 51 H27 5.9372 -2.5441 -0.8162 H 1 UNK 0.0618 @BOND 1 1 11 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 9 1 8 6 8 1 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 ar 15 12 16 ar 16 13 15 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 22 ar 25 21 23 ar 26 1 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 10 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 22 50 1 53 23 51 1 @MOLECULE FDBD01076 100 104 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.3533 -3.8422 0.9107 O.2 1 UNK -0.2696 2 O1 3.7434 -1.9301 -2.1048 O.3 1 UNK -0.3847 3 O2 2.7655 2.9802 -1.5117 O.2 1 UNK -0.2738 4 O3 2.1246 4.3956 2.2953 O.2 1 UNK -0.2760 5 O4 6.4674 5.5262 0.5105 O.2 1 UNK -0.2685 6 N 6.4539 -1.8647 -0.6571 N.4 1 UNK 0.2460 7 N1 5.1522 -5.3402 -0.7800 N.am 1 UNK -0.3059 8 N2 4.1027 1.4097 -0.5648 N.am 1 UNK -0.3079 9 N3 5.8954 3.5085 -0.3177 N.am 1 UNK -0.2983 10 N4 3.5152 6.0050 1.5498 N.am 1 UNK -0.3293 11 N5 9.1780 5.1111 0.1300 N.ar 1 UNK -0.2421 12 C 8.6541 -3.7734 -0.5766 C.3 1 UNK -0.0278 13 C1 8.7765 -2.3319 -0.0345 C.3 1 UNK 0.0023 14 C2 7.5810 -3.8271 -1.6844 C.3 1 UNK 0.0023 15 C3 7.4046 -1.8414 0.4665 C.3 1 UNK -0.0279 16 C4 8.3102 -4.7762 0.5473 C.3 1 UNK -0.0496 17 C5 9.8311 -2.2160 1.0883 C.3 1 UNK -0.0451 18 C6 6.2467 -3.2235 -1.1943 C.3 1 UNK 0.0570 19 C7 9.1200 -4.5192 1.8367 C.3 1 UNK -0.0528 20 C8 10.3254 -3.5960 1.5699 C.3 1 UNK -0.0526 21 C9 5.1881 -1.2201 -0.2757 C.3 1 UNK -0.0027 22 C10 5.5414 -4.1616 -0.2525 C.2 1 UNK 0.2617 23 C11 4.4147 -0.8000 -1.5407 C.3 1 UNK 0.1133 24 C12 3.4023 0.3139 -1.2091 C.3 1 UNK 0.0580 25 C13 4.4765 -6.3234 0.0519 C.3 1 UNK 0.0264 26 C14 2.2974 -0.2155 -0.2738 C.3 1 UNK -0.0066 27 C15 3.1557 -5.7527 0.6045 C.3 1 UNK -0.0442 28 C16 5.3833 -6.7580 1.2200 C.3 1 UNK -0.0442 29 C17 4.1595 -7.5562 -0.8144 C.3 1 UNK -0.0442 30 C18 1.2004 0.8353 -0.1509 C.ar 1 UNK -0.0455 31 C19 3.6995 2.6754 -0.7877 C.2 1 UNK 0.2341 32 C20 4.4819 3.7473 -0.0887 C.3 1 UNK 0.1079 33 C21 0.2827 1.0083 -1.1902 C.ar 1 UNK -0.0585 34 C22 1.1167 1.6265 0.9976 C.ar 1 UNK -0.0585 35 C23 4.1950 3.6753 1.4231 C.3 1 UNK 0.0506 36 C24 -0.7030 1.9936 -1.0936 C.ar 1 UNK -0.0615 37 C25 0.1251 2.6057 1.0967 C.ar 1 UNK -0.0615 38 C26 -0.7785 2.7957 0.0479 C.ar 1 UNK -0.0617 39 C27 3.1869 4.7235 1.7936 C.2 1 UNK 0.2127 40 C28 6.7920 4.4540 0.0251 C.2 1 UNK 0.2630 41 C29 8.2602 4.1773 -0.1976 C.ar 1 UNK 0.1260 42 C30 8.6601 2.9534 -0.7412 C.ar 1 UNK -0.0306 43 C31 10.4974 4.8933 -0.0490 C.ar 1 UNK 0.0718 44 C32 10.0193 2.7017 -0.9374 C.ar 1 UNK -0.0504 45 C33 10.9483 3.6829 -0.5867 C.ar 1 UNK 0.0004 46 C34 11.4187 5.8822 0.3048 C.ar 1 UNK -0.0357 47 C35 12.3151 3.4604 -0.7704 C.ar 1 UNK -0.0526 48 C36 12.7861 5.6612 0.1210 C.ar 1 UNK -0.0597 49 C37 13.2342 4.4514 -0.4161 C.ar 1 UNK -0.0611 50 H 4.3914 -2.6226 -2.3085 H 1 UNK 0.2101 51 H1 6.8647 -1.3249 -1.4189 H 1 UNK 0.2042 52 H2 5.3257 -5.5353 -1.7293 H 1 UNK 0.1494 53 H3 4.8661 1.2294 0.0302 H 1 UNK 0.1491 54 H4 6.1966 2.6621 -0.7204 H 1 UNK 0.1498 55 H5 2.8847 6.7264 1.7765 H 1 UNK 0.1449 56 H6 4.3859 6.2216 1.1446 H 1 UNK 0.1449 57 H7 9.6024 -4.0552 -0.9842 H 1 UNK 0.0307 58 H8 9.1066 -1.7111 -0.8410 H 1 UNK 0.0355 59 H9 7.4207 -4.8466 -1.9668 H 1 UNK 0.0328 60 H10 7.9262 -3.2556 -2.5205 H 1 UNK 0.0328 61 H11 7.0554 -2.4851 1.2466 H 1 UNK 0.0817 62 H12 7.4916 -0.8458 0.8489 H 1 UNK 0.0817 63 H13 8.5219 -5.7661 0.2006 H 1 UNK 0.0268 64 H14 7.2738 -4.6559 0.7847 H 1 UNK 0.0268 65 H15 9.3962 -1.6975 1.9171 H 1 UNK 0.0270 66 H16 10.6726 -1.6853 0.6944 H 1 UNK 0.0270 67 H17 5.5839 -3.1078 -2.0263 H 1 UNK 0.0950 68 H18 9.4752 -5.4542 2.2168 H 1 UNK 0.0265 69 H19 8.4791 -4.0393 2.5465 H 1 UNK 0.0265 70 H20 10.8879 -3.4767 2.4723 H 1 UNK 0.0265 71 H21 10.9442 -4.0328 0.8141 H 1 UNK 0.0265 72 H22 5.3951 -0.3544 0.3181 H 1 UNK 0.0841 73 H23 4.5957 -1.9104 0.2878 H 1 UNK 0.0841 74 H24 5.1123 -0.4201 -2.2576 H 1 UNK 0.0666 75 H25 2.9440 0.6513 -2.1152 H 1 UNK 0.0529 76 H26 2.7115 -0.4155 0.6923 H 1 UNK 0.0332 77 H27 1.8875 -1.1184 -0.6759 H 1 UNK 0.0332 78 H28 3.3632 -4.8945 1.2089 H 1 UNK 0.0250 79 H29 2.6661 -6.4967 1.1975 H 1 UNK 0.0250 80 H30 2.5208 -5.4707 -0.2093 H 1 UNK 0.0250 81 H31 5.6108 -5.9088 1.8300 H 1 UNK 0.0250 82 H32 6.2906 -7.1720 0.8323 H 1 UNK 0.0250 83 H33 4.8780 -7.4949 1.8087 H 1 UNK 0.0250 84 H34 3.5298 -7.2668 -1.6297 H 1 UNK 0.0250 85 H35 3.6579 -8.2907 -0.2196 H 1 UNK 0.0250 86 H36 5.0705 -7.9678 -1.1960 H 1 UNK 0.0250 87 H37 4.2051 4.7115 -0.4611 H 1 UNK 0.0599 88 H38 0.3330 0.4087 -2.0286 H 1 UNK 0.0620 89 H39 1.7858 1.4879 1.7710 H 1 UNK 0.0620 90 H40 5.1012 3.8448 1.9662 H 1 UNK 0.0381 91 H41 3.8080 2.7078 1.6661 H 1 UNK 0.0381 92 H42 -1.3750 2.1289 -1.8650 H 1 UNK 0.0618 93 H43 0.0599 3.1893 1.9454 H 1 UNK 0.0618 94 H44 -1.5018 3.5286 0.1165 H 1 UNK 0.0618 95 H45 7.9569 2.2420 -0.9953 H 1 UNK 0.0641 96 H46 10.3328 1.8029 -1.3361 H 1 UNK 0.0625 97 H47 11.0893 6.7760 0.7019 H 1 UNK 0.0639 98 H48 12.6451 2.5665 -1.1667 H 1 UNK 0.0624 99 H49 13.4660 6.3923 0.3822 H 1 UNK 0.0618 100 H50 14.2445 4.2898 -0.5511 H 1 UNK 0.0618 @BOND 1 22 1 2 2 31 3 2 3 39 4 2 4 40 5 2 5 6 15 1 6 6 18 1 7 21 6 1 8 22 7 am 9 7 25 1 10 31 8 am 11 40 9 am 12 39 10 am 13 41 11 ar 14 11 43 ar 15 13 12 1 16 14 12 1 17 12 16 1 18 15 13 1 19 13 17 1 20 18 14 1 21 16 19 1 22 17 20 1 23 18 22 1 24 20 19 1 25 23 2 1 26 23 21 1 27 24 23 1 28 8 24 1 29 24 26 1 30 25 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 30 33 ar 35 30 34 ar 36 9 32 1 37 32 31 1 38 32 35 1 39 33 36 ar 40 34 37 ar 41 35 39 1 42 36 38 ar 43 37 38 ar 44 40 41 1 45 41 42 ar 46 42 44 ar 47 43 45 ar 48 43 46 ar 49 44 45 ar 50 45 47 ar 51 46 48 ar 52 47 49 ar 53 48 49 ar 54 2 50 1 55 6 51 1 56 7 52 1 57 8 53 1 58 9 54 1 59 10 55 1 60 10 56 1 61 12 57 1 62 13 58 1 63 14 59 1 64 14 60 1 65 15 61 1 66 15 62 1 67 16 63 1 68 16 64 1 69 17 65 1 70 17 66 1 71 18 67 1 72 19 68 1 73 19 69 1 74 20 70 1 75 20 71 1 76 21 72 1 77 21 73 1 78 23 74 1 79 24 75 1 80 26 76 1 81 26 77 1 82 27 78 1 83 27 79 1 84 27 80 1 85 28 81 1 86 28 82 1 87 28 83 1 88 29 84 1 89 29 85 1 90 29 86 1 91 32 87 1 92 33 88 1 93 34 89 1 94 35 90 1 95 35 91 1 96 36 92 1 97 37 93 1 98 38 94 1 99 42 95 1 100 44 96 1 101 46 97 1 102 47 98 1 103 48 99 1 104 49 100 1 @MOLECULE FDBD01077 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.0987 -2.9554 0.6034 Cl 1 UNK -0.0816 2 O 1.8803 2.3600 -0.5782 O.3 1 UNK -0.4943 3 O1 -0.1533 0.9768 -1.5631 O.2 1 UNK -0.2701 4 N -4.2934 -0.1528 0.0477 N.4 1 UNK 0.2359 5 N1 -0.6576 -0.8834 -0.2723 N.am 1 UNK -0.3062 6 N2 5.6261 -0.3267 0.7356 N.pl3 1 UNK -0.3567 7 C -2.8748 -0.1109 0.4009 C.3 1 UNK -0.0160 8 C1 -4.7809 -1.5316 0.0525 C.3 1 UNK -0.0348 9 C2 -5.0745 0.6687 0.9717 C.3 1 UNK -0.0348 10 C3 -2.0597 -0.9343 -0.5854 C.3 1 UNK 0.0520 11 C4 -6.2381 -1.6001 -0.3718 C.3 1 UNK -0.0245 12 C5 -4.5815 2.1058 0.9798 C.3 1 UNK -0.0245 13 C6 0.1935 0.0832 -0.7951 C.2 1 UNK 0.2478 14 C7 1.6207 -0.0168 -0.3951 C.ar 1 UNK 0.0797 15 C8 2.3902 1.1255 -0.3073 C.ar 1 UNK 0.1340 16 C9 2.1326 -1.2694 -0.1199 C.ar 1 UNK -0.0259 17 C10 3.7277 1.0114 0.0713 C.ar 1 UNK 0.0029 18 C11 4.2679 -0.2431 0.3542 C.ar 1 UNK 0.0466 19 C12 3.4703 -1.3836 0.2588 C.ar 1 UNK 0.0625 20 C13 1.3057 3.0768 0.5125 C.3 1 UNK 0.0788 21 H -4.4034 0.2255 -0.8932 H 1 UNK 0.2034 22 H1 -0.2850 -1.5608 0.3373 H 1 UNK 0.1492 23 H2 6.1714 0.4907 0.7968 H 1 UNK 0.1424 24 H3 6.0270 -1.2023 0.9401 H 1 UNK 0.1424 25 H4 -2.7444 -0.5091 1.3854 H 1 UNK 0.0830 26 H5 -2.5381 0.9042 0.3681 H 1 UNK 0.0830 27 H6 -4.6857 -1.9321 1.0401 H 1 UNK 0.0812 28 H7 -4.1984 -2.0996 -0.6425 H 1 UNK 0.0812 29 H8 -4.9867 0.2640 1.9583 H 1 UNK 0.0812 30 H9 -6.0953 0.6623 0.6510 H 1 UNK 0.0812 31 H10 -2.3891 -1.9516 -0.5466 H 1 UNK 0.0515 32 H11 -2.2028 -0.5281 -1.5649 H 1 UNK 0.0515 33 H12 -6.8360 -1.0364 0.3135 H 1 UNK 0.0281 34 H13 -6.5619 -2.6199 -0.3723 H 1 UNK 0.0281 35 H14 -6.3427 -1.1922 -1.3554 H 1 UNK 0.0281 36 H15 -3.5604 2.1308 1.2987 H 1 UNK 0.0281 37 H16 -5.1796 2.6842 1.6526 H 1 UNK 0.0281 38 H17 -4.6573 2.5144 -0.0062 H 1 UNK 0.0281 39 H18 1.5351 -2.1076 -0.1932 H 1 UNK 0.0641 40 H19 4.3177 1.8551 0.1421 H 1 UNK 0.0673 41 H20 0.9455 4.0233 0.1670 H 1 UNK 0.0660 42 H21 2.0475 3.2316 1.2679 H 1 UNK 0.0660 43 H22 0.4929 2.5134 0.9209 H 1 UNK 0.0660 @BOND 1 1 19 1 2 2 15 1 3 2 20 1 4 3 13 2 5 4 7 1 6 4 8 1 7 4 9 1 8 5 10 1 9 5 13 am 10 6 18 1 11 7 10 1 12 8 11 1 13 9 12 1 14 13 14 1 15 14 15 ar 16 14 16 ar 17 15 17 ar 18 16 19 ar 19 17 18 ar 20 18 19 ar 21 4 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 11 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 16 39 1 40 17 40 1 41 20 41 1 42 20 42 1 43 20 43 1 @MOLECULE FDBD01078 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3287 0.0906 1.2721 F 1 UNK -0.2377 2 O -2.9785 -0.2132 1.8253 O.3 1 UNK -0.3802 3 O1 0.2867 2.1297 -1.4984 O.3 1 UNK -0.3886 4 O2 -5.2894 -0.0598 -0.4983 O.2 1 UNK -0.2919 5 O3 -5.6113 2.3761 0.7520 O.3 1 UNK -0.3874 6 O4 6.1923 0.1011 1.6437 O.2 1 UNK -0.2879 7 C -1.8120 0.1572 -0.2983 C.3 1 UNK 0.0096 8 C1 -0.9003 -1.0629 -0.0426 C.3 1 UNK -0.0263 9 C2 0.4920 -0.9308 -0.6794 C.3 1 UNK 0.0003 10 C3 1.2088 0.3314 -0.0879 C.3 1 UNK 0.1526 11 C4 -3.1045 -0.3416 0.4132 C.3 1 UNK 0.1340 12 C5 -1.7741 -2.2571 -0.4254 C.3 1 UNK -0.0436 13 C6 -1.1240 1.3861 0.3311 C.3 1 UNK -0.0151 14 C7 -3.2127 -1.8333 -0.0259 C.3 1 UNK -0.0071 15 C8 0.3184 1.6068 -0.1796 C.3 1 UNK 0.0910 16 C9 2.6876 0.4785 -0.6239 C.3 1 UNK 0.0443 17 C10 1.3175 -2.2069 -0.4311 C.3 1 UNK -0.0432 18 C11 -2.0976 0.4061 -1.8055 C.3 1 UNK -0.0562 19 C12 2.7470 -2.0792 -0.9439 C.3 1 UNK -0.0301 20 C13 3.4041 -0.8523 -0.3654 C.2 1 UNK -0.0532 21 C14 -4.3286 0.4565 0.0704 C.2 1 UNK 0.1904 22 C15 -3.8061 -2.7767 1.0164 C.3 1 UNK -0.0594 23 C16 2.7827 0.7849 -2.1363 C.3 1 UNK -0.0493 24 C17 3.3910 1.6276 0.0845 C.2 1 UNK -0.0674 25 C18 4.5244 -0.9671 0.3650 C.2 1 UNK -0.0148 26 C19 -4.3073 1.9185 0.4626 C.3 1 UNK 0.1052 27 C20 4.5058 1.5196 0.8138 C.2 1 UNK -0.0180 28 C21 5.1592 0.2102 0.9919 C.2 1 UNK 0.1787 29 H -2.2004 -0.7077 2.1268 H 1 UNK 0.2108 30 H1 1.1937 2.2663 -1.8140 H 1 UNK 0.2099 31 H2 -5.5774 3.3130 1.0008 H 1 UNK 0.2100 32 H3 -0.5870 -1.1788 0.9739 H 1 UNK 0.0311 33 H4 0.3950 -0.8093 -1.7380 H 1 UNK 0.0336 34 H5 -1.4748 -3.1321 0.1128 H 1 UNK 0.0272 35 H6 -1.6964 -2.5003 -1.4645 H 1 UNK 0.0272 36 H7 -1.0919 1.2512 1.3921 H 1 UNK 0.0297 37 H8 -1.6947 2.2470 0.0516 H 1 UNK 0.0297 38 H9 -3.9081 -1.9085 -0.8356 H 1 UNK 0.0330 39 H10 0.7804 2.3202 0.4704 H 1 UNK 0.0626 40 H11 0.8442 -3.0258 -0.9314 H 1 UNK 0.0272 41 H12 1.3618 -2.3680 0.6258 H 1 UNK 0.0272 42 H13 -2.5742 -0.4551 -2.2252 H 1 UNK 0.0236 43 H14 -1.1761 0.5889 -2.3177 H 1 UNK 0.0236 44 H15 -2.7392 1.2559 -1.9114 H 1 UNK 0.0236 45 H16 2.7334 -2.0020 -2.0110 H 1 UNK 0.0310 46 H17 3.3018 -2.9440 -0.6453 H 1 UNK 0.0310 47 H18 -3.1838 -2.7834 1.8868 H 1 UNK 0.0233 48 H19 -3.8632 -3.7654 0.6112 H 1 UNK 0.0233 49 H20 -4.7874 -2.4429 1.2821 H 1 UNK 0.0233 50 H21 2.3015 0.0053 -2.6891 H 1 UNK 0.0242 51 H22 3.8115 0.8437 -2.4243 H 1 UNK 0.0242 52 H23 2.3008 1.7178 -2.3422 H 1 UNK 0.0242 53 H24 2.9729 2.5668 -0.0057 H 1 UNK 0.0583 54 H25 4.9515 -1.8980 0.4913 H 1 UNK 0.0656 55 H26 -3.6916 2.0409 1.3291 H 1 UNK 0.0637 56 H27 -3.9159 2.4883 -0.3541 H 1 UNK 0.0637 57 H28 4.9122 2.3591 1.2555 H 1 UNK 0.0653 @BOND 1 1 10 1 2 2 11 1 3 3 15 1 4 4 21 2 5 5 26 1 6 6 28 2 7 7 8 1 8 7 11 1 9 7 13 1 10 7 18 1 11 8 9 1 12 8 12 1 13 9 10 1 14 9 17 1 15 10 15 1 16 10 16 1 17 11 14 1 18 11 21 1 19 12 14 1 20 13 15 1 21 14 22 1 22 16 20 1 23 16 23 1 24 16 24 1 25 17 19 1 26 19 20 1 27 20 25 2 28 21 26 1 29 24 27 2 30 25 28 1 31 27 28 1 32 2 29 1 33 3 30 1 34 5 31 1 35 8 32 1 36 9 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 @MOLECULE FDBD01079 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5189 -2.0482 0.5529 O.3 1 UNK -0.5033 2 O1 -1.8525 -1.4781 -1.2114 O.co2 1 UNK -0.5442 3 O2 4.0510 -0.0382 -0.6028 O.3 1 UNK -0.5033 4 O3 -3.5500 -1.3470 0.2877 O.co2 1 UNK -0.5442 5 N -3.5526 1.3806 -0.0143 N.4 1 UNK 0.2251 6 C -1.3018 0.9726 0.8705 C.3 1 UNK 0.0210 7 C1 -2.2993 0.6704 -0.2586 C.3 1 UNK 0.0200 8 C2 0.1315 0.6987 0.4769 C.ar 1 UNK -0.0380 9 C3 0.6662 -0.5593 0.6993 C.ar 1 UNK -0.0131 10 C4 0.8815 1.7113 -0.0977 C.ar 1 UNK -0.0547 11 C5 1.9893 -0.8120 0.3367 C.ar 1 UNK 0.1585 12 C6 -2.6449 -0.8068 -0.3356 C.2 1 UNK 0.0897 13 C7 2.2044 1.4588 -0.4603 C.ar 1 UNK -0.0163 14 C8 2.7582 0.1972 -0.2433 C.ar 1 UNK 0.1582 15 H 1.9955 -2.7204 0.9430 H 1 UNK 0.2923 16 H1 4.4305 -0.8830 -0.4604 H 1 UNK 0.2923 17 H2 -3.3697 2.3823 0.0454 H 1 UNK 0.2001 18 H3 -3.9616 1.0568 0.8622 H 1 UNK 0.2001 19 H4 -4.2014 1.1985 -0.7800 H 1 UNK 0.2001 20 H5 -1.5466 0.3627 1.7149 H 1 UNK 0.0372 21 H6 -1.3792 2.0154 1.0972 H 1 UNK 0.0372 22 H7 -1.8324 0.9806 -1.1700 H 1 UNK 0.0918 23 H8 0.0921 -1.3017 1.1286 H 1 UNK 0.0658 24 H9 0.4660 2.6426 -0.2559 H 1 UNK 0.0621 25 H10 2.7734 2.2054 -0.8891 H 1 UNK 0.0655 @BOND 1 1 11 1 2 2 12 ar 3 3 14 1 4 4 12 ar 5 5 7 1 6 6 7 1 7 6 8 1 8 7 12 1 9 8 9 ar 10 8 10 ar 11 9 11 ar 12 10 13 ar 13 11 14 ar 14 13 14 ar 15 1 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 9 23 1 24 10 24 1 25 13 25 1 @MOLECULE FDBD01080 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.2852 -1.7729 -0.3891 F 1 UNK -0.1676 2 F1 0.0143 -1.3472 1.3282 F 1 UNK -0.1676 3 F2 -0.8714 -2.0796 -0.5270 F 1 UNK -0.1676 4 F3 -2.4368 0.0880 -0.5846 F 1 UNK -0.1676 5 F4 -1.5027 2.0543 -0.4320 F 1 UNK -0.1676 6 F5 -1.5295 0.7172 1.2925 F 1 UNK -0.1676 7 F6 3.2025 1.2778 0.1765 F 1 UNK -0.2183 8 O 0.9768 0.9476 0.0483 O.3 1 UNK -0.3288 9 C -0.0791 0.1569 -0.4888 C.3 1 UNK 0.2505 10 C1 0.0855 -1.2739 -0.0197 C.3 1 UNK 0.4242 11 C2 -1.3951 0.7639 -0.0508 C.3 1 UNK 0.4242 12 C3 2.2503 0.4680 -0.3535 C.3 1 UNK 0.1903 13 H -0.0580 0.1443 -1.5585 H 1 UNK 0.0780 14 H1 2.3881 -0.5318 0.0020 H 1 UNK 0.0926 15 H2 2.3219 0.4679 -1.4211 H 1 UNK 0.0926 @BOND 1 1 10 1 2 2 10 1 3 3 10 1 4 4 11 1 5 5 11 1 6 6 11 1 7 7 12 1 8 8 9 1 9 8 12 1 10 9 10 1 11 9 11 1 12 9 13 1 13 12 14 1 14 12 15 1 @MOLECULE FDBD01081 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.9624 -1.7391 -0.4779 Br 1 UNK -0.0503 2 O -0.8007 -0.9885 -0.0454 O.3 1 UNK -0.3621 3 N -4.4594 -1.4346 -0.0465 N.4 1 UNK 0.2325 4 C 0.1093 -0.0993 0.5876 C.3 1 UNK 0.1089 5 C1 1.5473 -0.5035 0.3262 C.ar 1 UNK -0.0144 6 C2 -0.1859 1.3298 0.1819 C.ar 1 UNK -0.0145 7 C3 -2.1461 -0.6993 0.3111 C.3 1 UNK 0.0887 8 C4 -3.0619 -1.6839 -0.3982 C.3 1 UNK -0.0084 9 C5 2.5098 -0.2156 1.2759 C.ar 1 UNK -0.0547 10 C6 1.8603 -1.1490 -0.8558 C.ar 1 UNK -0.0547 11 C7 0.0941 2.3540 1.0689 C.ar 1 UNK -0.0558 12 C8 -0.7280 1.5783 -1.0664 C.ar 1 UNK -0.0558 13 C9 -5.3375 -2.3730 -0.7446 C.3 1 UNK -0.0433 14 C10 -4.6484 -1.5373 1.4000 C.3 1 UNK -0.0433 15 C11 3.8328 -0.5862 1.0350 C.ar 1 UNK -0.0474 16 C12 3.1832 -1.5197 -1.0967 C.ar 1 UNK -0.0474 17 C13 -0.1775 3.6702 0.6953 C.ar 1 UNK -0.0614 18 C14 -0.9995 2.8946 -1.4399 C.ar 1 UNK -0.0614 19 C15 4.1696 -1.2384 -0.1513 C.ar 1 UNK 0.0179 20 C16 -0.7241 3.9405 -0.5590 C.ar 1 UNK -0.0617 21 H -4.7019 -0.4876 -0.3377 H 1 UNK 0.2028 22 H1 -0.0259 -0.1606 1.6472 H 1 UNK 0.0697 23 H2 -2.3908 0.2988 0.0129 H 1 UNK 0.0614 24 H3 -2.2688 -0.7862 1.3705 H 1 UNK 0.0614 25 H4 -2.9413 -1.5766 -1.4560 H 1 UNK 0.0837 26 H5 -2.8021 -2.6763 -0.0940 H 1 UNK 0.0837 27 H6 2.2530 0.2670 2.1512 H 1 UNK 0.0622 28 H7 1.1250 -1.3538 -1.5504 H 1 UNK 0.0622 29 H8 0.4988 2.1468 1.9953 H 1 UNK 0.0621 30 H9 -0.9290 0.7996 -1.7132 H 1 UNK 0.0621 31 H10 -5.0966 -3.3732 -0.4504 H 1 UNK 0.0777 32 H11 -5.2023 -2.2696 -1.8010 H 1 UNK 0.0777 33 H12 -6.3561 -2.1628 -0.4931 H 1 UNK 0.0777 34 H13 -4.3981 -2.5262 1.7231 H 1 UNK 0.0777 35 H14 -5.6701 -1.3310 1.6417 H 1 UNK 0.0777 36 H15 -4.0153 -0.8298 1.8935 H 1 UNK 0.0777 37 H16 4.5625 -0.3779 1.7344 H 1 UNK 0.0629 38 H17 3.4322 -2.0021 -1.9744 H 1 UNK 0.0629 39 H18 0.0260 4.4440 1.3471 H 1 UNK 0.0618 40 H19 -1.4041 3.0946 -2.3680 H 1 UNK 0.0618 41 H20 -0.9248 4.9143 -0.8354 H 1 UNK 0.0618 @BOND 1 1 19 1 2 2 4 1 3 2 7 1 4 3 8 1 5 3 13 1 6 3 14 1 7 4 5 1 8 4 6 1 9 5 9 ar 10 5 10 ar 11 6 11 ar 12 6 12 ar 13 7 8 1 14 9 15 ar 15 10 16 ar 16 11 17 ar 17 12 18 ar 18 15 19 ar 19 16 19 ar 20 17 20 ar 21 18 20 ar 22 3 21 1 23 4 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 20 41 1 @MOLECULE FDBD01082 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -7.0404 1.8323 -1.0756 Cl 1 UNK -0.0801 2 Cl1 -10.0814 0.8103 -1.1816 Cl 1 UNK -0.0820 3 O 3.5450 0.9401 -0.8962 O.3 1 UNK -0.4919 4 O1 10.3931 0.9898 0.9896 O.2 1 UNK -0.2755 5 N -2.4212 0.6101 0.7048 N.4 1 UNK 0.2374 6 N1 -5.1745 -0.0583 0.3416 N.pl3 1 UNK -0.3186 7 N2 8.1936 0.9700 0.3277 N.am 1 UNK -0.2851 8 C -3.4739 1.5153 1.1819 C.3 1 UNK -0.0158 9 C1 -2.8655 -0.0726 -0.5165 C.3 1 UNK -0.0158 10 C2 -4.7584 0.7455 1.4978 C.3 1 UNK 0.0525 11 C3 -4.1306 -0.8949 -0.2581 C.3 1 UNK 0.0525 12 C4 -1.1830 1.3481 0.4585 C.3 1 UNK -0.0317 13 C5 -0.0708 0.3917 0.0315 C.3 1 UNK -0.0094 14 C6 -6.5132 -0.4590 0.2670 C.ar 1 UNK 0.0500 15 C7 1.2355 1.1419 -0.2225 C.3 1 UNK -0.0138 16 C8 2.3407 0.2038 -0.6895 C.3 1 UNK 0.0898 17 C9 -7.5084 0.3187 -0.3640 C.ar 1 UNK 0.0802 18 C10 -6.9040 -1.6871 0.8398 C.ar 1 UNK -0.0391 19 C11 7.1259 -1.1065 -0.3510 C.ar 1 UNK -0.0255 20 C12 8.4528 -1.8019 -0.2489 C.3 1 UNK -0.0177 21 C13 7.0507 0.2688 -0.0963 C.ar 1 UNK 0.0400 22 C14 4.7177 0.2723 -0.7168 C.ar 1 UNK 0.1223 23 C15 -8.8337 -0.1133 -0.4184 C.ar 1 UNK 0.0610 24 C16 -8.2291 -2.1190 0.7853 C.ar 1 UNK -0.0585 25 C17 9.3261 -1.1507 0.8130 C.3 1 UNK 0.0283 26 C18 5.8524 0.9606 -0.2880 C.ar 1 UNK 0.0016 27 C19 -9.1939 -1.3323 0.1562 C.ar 1 UNK -0.0419 28 C20 5.9858 -1.7852 -0.7942 C.ar 1 UNK -0.0534 29 C21 4.7834 -1.0983 -0.9671 C.ar 1 UNK -0.0196 30 C22 9.3791 0.3596 0.6900 C.2 1 UNK 0.2175 31 H -2.2369 -0.0890 1.4243 H 1 UNK 0.2034 32 H1 8.1463 1.9525 0.3688 H 1 UNK 0.1548 33 H2 -3.6793 2.2428 0.4246 H 1 UNK 0.0830 34 H3 -3.1334 1.9918 2.0774 H 1 UNK 0.0830 35 H4 -2.0877 -0.7248 -0.8551 H 1 UNK 0.0830 36 H5 -3.0857 0.6664 -1.2584 H 1 UNK 0.0830 37 H6 -4.5849 0.0985 2.3322 H 1 UNK 0.0516 38 H7 -5.5335 1.4461 1.7288 H 1 UNK 0.0516 39 H8 -4.4875 -1.2923 -1.1852 H 1 UNK 0.0516 40 H9 -3.8940 -1.6898 0.4179 H 1 UNK 0.0516 41 H10 -0.8891 1.8533 1.3548 H 1 UNK 0.0814 42 H11 -1.3510 2.0578 -0.3245 H 1 UNK 0.0814 43 H12 -0.3664 -0.1085 -0.8670 H 1 UNK 0.0318 44 H13 0.0911 -0.3133 0.8199 H 1 UNK 0.0318 45 H14 1.5445 1.6176 0.6848 H 1 UNK 0.0300 46 H15 1.0619 1.8635 -0.9933 H 1 UNK 0.0300 47 H16 2.5069 -0.5472 0.0543 H 1 UNK 0.0696 48 H17 2.0469 -0.2578 -1.6090 H 1 UNK 0.0696 49 H18 -6.1974 -2.2763 1.3073 H 1 UNK 0.0636 50 H19 8.9509 -1.7469 -1.1943 H 1 UNK 0.0318 51 H20 8.2840 -2.8222 0.0255 H 1 UNK 0.0318 52 H21 -8.4957 -3.0207 1.2105 H 1 UNK 0.0619 53 H22 10.3201 -1.5357 0.7204 H 1 UNK 0.0362 54 H23 8.8969 -1.3799 1.7659 H 1 UNK 0.0362 55 H24 5.8069 1.9767 -0.1131 H 1 UNK 0.0673 56 H25 -10.1743 -1.6521 0.1158 H 1 UNK 0.0633 57 H26 6.0340 -2.7966 -0.9938 H 1 UNK 0.0622 58 H27 3.9411 -1.6054 -1.2808 H 1 UNK 0.0654 @BOND 1 1 17 1 2 2 23 1 3 3 16 1 4 3 22 1 5 4 30 2 6 5 8 1 7 5 9 1 8 5 12 1 9 6 10 1 10 6 11 1 11 6 14 1 12 7 21 1 13 7 30 am 14 8 10 1 15 9 11 1 16 12 13 1 17 13 15 1 18 14 17 ar 19 14 18 ar 20 15 16 1 21 17 23 ar 22 18 24 ar 23 19 20 1 24 19 21 ar 25 19 28 ar 26 20 25 1 27 21 26 ar 28 22 26 ar 29 22 29 ar 30 23 27 ar 31 24 27 ar 32 25 30 1 33 28 29 ar 34 5 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 18 49 1 53 20 50 1 54 20 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 29 58 1 @MOLECULE FDBD01083 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.1034 3.4406 1.1488 Cl 1 UNK -0.0835 2 S -1.9129 -1.8675 -1.4641 S.3 1 UNK -0.0882 3 N 4.4418 1.5804 -0.5115 N.4 1 UNK 0.2311 4 C -0.1866 0.1107 0.1882 C.2 1 UNK -0.0123 5 C1 2.2293 0.7818 0.1781 C.3 1 UNK 0.0065 6 C2 -1.6126 0.4986 0.0172 C.ar 1 UNK -0.0025 7 C3 0.2280 -1.3159 0.2666 C.ar 1 UNK -0.0038 8 C4 0.7616 1.0669 0.1483 C.2 1 UNK -0.0707 9 C5 3.0118 1.8626 -0.5671 C.3 1 UNK -0.0289 10 C6 -2.4747 -0.3451 -0.7086 C.ar 1 UNK 0.0205 11 C7 -0.5048 -2.2872 -0.4417 C.ar 1 UNK 0.0205 12 C8 -2.1403 1.6637 0.6012 C.ar 1 UNK -0.0346 13 C9 1.3052 -1.7331 1.0681 C.ar 1 UNK -0.0530 14 C10 -3.8232 0.0061 -0.8725 C.ar 1 UNK -0.0460 15 C11 -0.1280 -3.6368 -0.3717 C.ar 1 UNK -0.0474 16 C12 -3.4849 2.0004 0.4379 C.ar 1 UNK 0.0416 17 C13 1.6676 -3.0793 1.1362 C.ar 1 UNK -0.0611 18 C14 5.1968 2.6001 -1.2414 C.3 1 UNK -0.0433 19 C15 4.8985 1.5069 0.8773 C.3 1 UNK -0.0433 20 C16 -4.3241 1.1752 -0.3026 C.ar 1 UNK -0.0423 21 C17 0.9549 -4.0293 0.4132 C.ar 1 UNK -0.0607 22 H 4.6060 0.6766 -0.9548 H 1 UNK 0.2028 23 H1 2.4114 -0.1650 -0.2860 H 1 UNK 0.0359 24 H2 2.5535 0.7677 1.1977 H 1 UNK 0.0359 25 H3 0.4579 2.0517 0.0941 H 1 UNK 0.0580 26 H4 2.6960 1.8859 -1.5892 H 1 UNK 0.0817 27 H5 2.8253 2.8092 -0.1045 H 1 UNK 0.0817 28 H6 -1.5254 2.2778 1.1578 H 1 UNK 0.0638 29 H7 1.8348 -1.0349 1.6131 H 1 UNK 0.0624 30 H8 -4.4489 -0.6059 -1.4192 H 1 UNK 0.0629 31 H9 -0.6567 -4.3444 -0.9054 H 1 UNK 0.0629 32 H10 2.4650 -3.3697 1.7235 H 1 UNK 0.0618 33 H11 5.0353 3.5559 -0.7884 H 1 UNK 0.0777 34 H12 4.8674 2.6275 -2.2591 H 1 UNK 0.0777 35 H13 6.2396 2.3623 -1.2103 H 1 UNK 0.0777 36 H14 4.7331 2.4487 1.3575 H 1 UNK 0.0777 37 H15 5.9428 1.2748 0.8975 H 1 UNK 0.0777 38 H16 4.3534 0.7435 1.3921 H 1 UNK 0.0777 39 H17 -5.3165 1.4281 -0.4300 H 1 UNK 0.0632 40 H18 1.2273 -5.0237 0.4576 H 1 UNK 0.0618 @BOND 1 1 16 1 2 2 10 1 3 2 11 1 4 3 9 1 5 3 18 1 6 3 19 1 7 4 6 1 8 4 7 1 9 4 8 2 10 5 8 1 11 5 9 1 12 6 10 ar 13 6 12 ar 14 7 11 ar 15 7 13 ar 16 10 14 ar 17 11 15 ar 18 12 16 ar 19 13 17 ar 20 14 20 ar 21 15 21 ar 22 16 20 ar 23 17 21 ar 24 3 22 1 25 5 23 1 26 5 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 21 40 1 @MOLECULE FDBD01084 56 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5242 0.2876 1.5118 O.2 1 UNK -0.4930 2 O1 -1.4595 -3.3787 -0.3403 O.3 1 UNK -0.3911 3 O2 3.4236 -2.8886 -2.0310 O.3 1 UNK -0.3878 4 O3 -3.2279 -0.6826 -1.8487 O.co2 1 UNK -0.5498 5 O4 -4.9519 0.7341 -1.4178 O.co2 1 UNK -0.5498 6 C -0.4042 -0.7216 1.9165 C.3 1 UNK 0.0115 7 C1 -1.9031 -0.8254 2.1781 C.3 1 UNK 0.1059 8 C2 -0.2014 -1.5475 0.6374 C.3 1 UNK 0.0099 9 C3 -1.1248 -2.7426 0.8813 C.3 1 UNK 0.0652 10 C4 -2.3677 -2.1363 1.5410 C.3 1 UNK 0.0112 11 C5 -0.1780 0.7643 1.7677 C.3 1 UNK 0.0114 12 C6 -1.5182 1.2169 1.2913 C.2 1 UNK 0.0946 13 C7 1.2261 -1.9326 0.4216 C.2 1 UNK -0.0796 14 C8 -1.7575 2.3679 0.6557 C.2 1 UNK -0.0464 15 C9 1.9219 -1.6303 -0.6843 C.2 1 UNK -0.0595 16 C10 3.3575 -2.0210 -0.8976 C.3 1 UNK 0.0734 17 C11 -3.1156 2.8018 0.1857 C.3 1 UNK -0.0310 18 C12 4.2671 -0.8187 -1.1848 C.3 1 UNK -0.0232 19 C13 -3.1518 2.9561 -1.3380 C.3 1 UNK -0.0444 20 C14 4.2212 0.2492 -0.0879 C.3 1 UNK -0.0504 21 C15 -2.8149 1.6566 -2.0637 C.3 1 UNK -0.0129 22 C16 5.0668 1.4860 -0.4085 C.3 1 UNK -0.0532 23 C17 5.0798 2.5232 0.7150 C.3 1 UNK -0.0559 24 C18 -3.7865 0.5487 -1.7430 C.2 1 UNK 0.0418 25 C19 5.9233 3.7333 0.3424 C.3 1 UNK -0.0653 26 H -0.6591 -3.7543 -0.7392 H 1 UNK 0.2098 27 H1 2.8571 -3.6614 -1.8801 H 1 UNK 0.2102 28 H2 0.2773 -1.0891 2.6550 H 1 UNK 0.0347 29 H3 -2.1481 -0.8105 3.2196 H 1 UNK 0.0736 30 H4 -0.4344 -1.0160 -0.2615 H 1 UNK 0.0372 31 H5 -0.6671 -3.4937 1.4907 H 1 UNK 0.0600 32 H6 -3.1239 -1.9470 0.8080 H 1 UNK 0.0326 33 H7 -2.7914 -2.7987 2.2667 H 1 UNK 0.0326 34 H8 0.5853 0.9743 1.0478 H 1 UNK 0.0347 35 H9 0.1564 1.2487 2.6613 H 1 UNK 0.0347 36 H10 1.7045 -2.4621 1.1671 H 1 UNK 0.0573 37 H11 -0.9594 2.9973 0.4770 H 1 UNK 0.0605 38 H12 1.4452 -1.1000 -1.4303 H 1 UNK 0.0594 39 H13 3.6970 -2.4893 0.0026 H 1 UNK 0.0637 40 H14 -3.3575 3.7411 0.6374 H 1 UNK 0.0309 41 H15 -3.8265 2.0533 0.4673 H 1 UNK 0.0309 42 H16 3.9591 -0.3721 -2.1071 H 1 UNK 0.0293 43 H17 5.2717 -1.1842 -1.2304 H 1 UNK 0.0293 44 H18 -2.4416 3.7034 -1.6244 H 1 UNK 0.0272 45 H19 -4.1475 3.2344 -1.6136 H 1 UNK 0.0272 46 H20 4.5830 -0.1828 0.8217 H 1 UNK 0.0266 47 H21 3.2050 0.5737 -0.0047 H 1 UNK 0.0266 48 H22 -1.8326 1.3464 -1.7742 H 1 UNK 0.0325 49 H23 -2.8730 1.8464 -3.1151 H 1 UNK 0.0325 50 H24 4.6727 1.9466 -1.2902 H 1 UNK 0.0265 51 H25 6.0749 1.1526 -0.5411 H 1 UNK 0.0265 52 H26 5.4848 2.0750 1.5982 H 1 UNK 0.0263 53 H27 4.0752 2.8512 0.8826 H 1 UNK 0.0263 54 H28 6.9333 3.4248 0.1705 H 1 UNK 0.0230 55 H29 5.8987 4.4448 1.1412 H 1 UNK 0.0230 56 H30 5.5311 4.1814 -0.5466 H 1 UNK 0.0230 @BOND 1 1 7 1 2 1 12 1 3 2 9 1 4 3 16 1 5 4 24 ar 6 5 24 ar 7 6 7 1 8 6 8 1 9 6 11 1 10 7 10 1 11 8 9 1 12 8 13 1 13 9 10 1 14 11 12 1 15 12 14 2 16 13 15 2 17 14 17 1 18 15 16 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 24 1 25 22 23 1 26 23 25 1 27 2 26 1 28 3 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 21 49 1 51 22 50 1 52 22 51 1 53 23 52 1 54 23 53 1 55 25 54 1 56 25 55 1 57 25 56 1 @MOLECULE FDBD01085 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6630 0.1444 0.8836 O.3 1 UNK -0.4917 2 O1 3.4432 -1.5237 0.9762 O.co2 1 UNK -0.5493 3 O2 4.8714 0.2145 1.1712 O.co2 1 UNK -0.5493 4 C 3.3546 0.1813 -0.7467 C.3 1 UNK 0.0046 5 C1 1.8245 0.3825 -0.6008 C.3 1 UNK -0.0397 6 C2 1.4026 1.3361 0.5220 C.3 1 UNK -0.0178 7 C3 4.0383 1.5104 -1.1249 C.3 1 UNK -0.0547 8 C4 3.6357 -0.8246 -1.8788 C.3 1 UNK -0.0547 9 C5 -0.1156 1.4312 0.6285 C.3 1 UNK 0.0896 10 C6 3.9756 -0.3489 0.5528 C.2 1 UNK 0.0474 11 C7 -1.9311 -0.0907 0.4203 C.ar 1 UNK 0.1236 12 C8 -2.3200 -1.3737 0.0497 C.ar 1 UNK -0.0088 13 C9 -2.8223 0.9733 0.3267 C.ar 1 UNK -0.0168 14 C10 -4.1169 0.7515 -0.1429 C.ar 1 UNK -0.0470 15 C11 -3.6146 -1.5953 -0.4200 C.ar 1 UNK -0.0551 16 C12 -4.5129 -0.5328 -0.5162 C.ar 1 UNK -0.0584 17 C13 -1.3713 -2.5226 0.1450 C.3 1 UNK -0.0362 18 C14 -5.0780 1.8872 -0.2458 C.3 1 UNK -0.0396 19 H 1.3805 -0.5722 -0.4102 H 1 UNK 0.0275 20 H1 1.4925 0.8296 -1.5144 H 1 UNK 0.0275 21 H2 1.7993 2.3091 0.3200 H 1 UNK 0.0298 22 H3 1.7825 0.9564 1.4474 H 1 UNK 0.0298 23 H4 3.6104 1.8865 -2.0306 H 1 UNK 0.0238 24 H5 5.0858 1.3448 -1.2672 H 1 UNK 0.0238 25 H6 3.8933 2.2223 -0.3393 H 1 UNK 0.0238 26 H7 3.2067 -0.4645 -2.7905 H 1 UNK 0.0238 27 H8 3.2030 -1.7712 -1.6304 H 1 UNK 0.0238 28 H9 4.6927 -0.9369 -2.0019 H 1 UNK 0.0238 29 H10 -0.3746 2.0923 1.4290 H 1 UNK 0.0696 30 H11 -0.5110 1.8067 -0.2921 H 1 UNK 0.0696 31 H12 -2.5269 1.9226 0.6035 H 1 UNK 0.0657 32 H13 -3.9077 -2.5454 -0.6963 H 1 UNK 0.0621 33 H14 -5.4707 -0.6968 -0.8636 H 1 UNK 0.0620 34 H15 -0.4307 -2.1782 0.5211 H 1 UNK 0.0279 35 H16 -1.2320 -2.9515 -0.8253 H 1 UNK 0.0279 36 H17 -1.7713 -3.2615 0.8075 H 1 UNK 0.0279 37 H18 -4.6021 2.7879 0.0814 H 1 UNK 0.0278 38 H19 -5.9304 1.6900 0.3702 H 1 UNK 0.0278 39 H20 -5.3911 1.9985 -1.2629 H 1 UNK 0.0278 @BOND 1 1 9 1 2 1 11 1 3 2 10 ar 4 3 10 ar 5 4 5 1 6 4 7 1 7 4 8 1 8 4 10 1 9 5 6 1 10 6 9 1 11 11 12 ar 12 11 13 ar 13 12 15 ar 14 12 17 1 15 13 14 ar 16 14 16 ar 17 14 18 1 18 15 16 ar 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 13 31 1 32 15 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 17 36 1 37 18 37 1 38 18 38 1 39 18 39 1 @MOLECULE FDBD01086 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.8378 -1.0542 -1.4359 Cl 1 UNK -0.0835 2 N -0.2091 -0.2626 -0.7880 N.pl3 1 UNK -0.2994 3 N1 0.0534 3.9753 0.1824 N.4 1 UNK 0.2309 4 C -0.0906 0.7185 -1.8785 C.3 1 UNK 0.0221 5 C1 0.9936 -0.7504 -0.2061 C.ar 1 UNK 0.0385 6 C2 -1.5369 -0.7066 -0.5580 C.ar 1 UNK 0.0372 7 C3 -0.0715 -1.5197 2.0499 C.3 1 UNK -0.0219 8 C4 -1.2041 -0.5128 1.9330 C.3 1 UNK -0.0219 9 C5 1.0721 -1.3577 1.0709 C.ar 1 UNK -0.0256 10 C6 -2.0559 -0.8398 0.7406 C.ar 1 UNK -0.0257 11 C7 0.4152 2.0592 -1.3470 C.3 1 UNK 0.0036 12 C8 -0.4546 2.6787 -0.2487 C.3 1 UNK -0.0309 13 C9 2.2034 -0.6816 -0.9485 C.ar 1 UNK -0.0217 14 C10 -2.3883 -1.0208 -1.6398 C.ar 1 UNK -0.0401 15 C11 2.3083 -1.8831 1.5237 C.ar 1 UNK -0.0554 16 C12 -3.3806 -1.2701 0.9357 C.ar 1 UNK -0.0568 17 C13 3.4166 -1.1872 -0.4750 C.ar 1 UNK 0.0428 18 C14 -3.7017 -1.4493 -1.4387 C.ar 1 UNK -0.0600 19 C15 3.4686 -1.7953 0.7643 C.ar 1 UNK -0.0430 20 C16 -4.1988 -1.5731 -0.1487 C.ar 1 UNK -0.0614 21 C17 1.3864 3.8368 0.7719 C.3 1 UNK -0.0433 22 C18 -0.8631 4.5958 1.1406 C.3 1 UNK -0.0433 23 H 0.1224 4.5784 -0.6373 H 1 UNK 0.2028 24 H1 -1.0504 0.8593 -2.3300 H 1 UNK 0.0470 25 H2 0.6084 0.3486 -2.5993 H 1 UNK 0.0470 26 H3 -0.4866 -2.4956 1.9080 H 1 UNK 0.0317 27 H4 0.3556 -1.3585 3.0176 H 1 UNK 0.0317 28 H5 -0.7955 0.4695 1.8187 H 1 UNK 0.0317 29 H6 -1.8049 -0.5533 2.8175 H 1 UNK 0.0317 30 H7 0.4598 2.7472 -2.1653 H 1 UNK 0.0332 31 H8 1.3713 1.8693 -0.9058 H 1 UNK 0.0332 32 H9 -1.4485 2.8045 -0.6246 H 1 UNK 0.0815 33 H10 -0.4409 2.0207 0.5950 H 1 UNK 0.0815 34 H11 2.1849 -0.2378 -1.8800 H 1 UNK 0.0651 35 H12 -2.0305 -0.9314 -2.6037 H 1 UNK 0.0636 36 H13 2.3478 -2.3450 2.4457 H 1 UNK 0.0621 37 H14 -3.7505 -1.3623 1.8947 H 1 UNK 0.0621 38 H15 -4.3019 -1.6736 -2.2477 H 1 UNK 0.0618 39 H16 4.3575 -2.1793 1.1214 H 1 UNK 0.0632 40 H17 -5.1694 -1.8880 0.0055 H 1 UNK 0.0618 41 H18 1.3312 3.2060 1.6344 H 1 UNK 0.0777 42 H19 1.7518 4.8009 1.0580 H 1 UNK 0.0777 43 H20 2.0504 3.4023 0.0541 H 1 UNK 0.0777 44 H21 -0.9467 3.9746 2.0078 H 1 UNK 0.0777 45 H22 -1.8267 4.7103 0.6897 H 1 UNK 0.0777 46 H23 -0.4858 5.5559 1.4246 H 1 UNK 0.0777 @BOND 1 1 17 1 2 2 4 1 3 2 5 1 4 2 6 1 5 3 12 1 6 3 21 1 7 3 22 1 8 4 11 1 9 5 9 ar 10 5 13 ar 11 6 10 ar 12 6 14 ar 13 7 8 1 14 7 9 1 15 8 10 1 16 9 15 ar 17 10 16 ar 18 11 12 1 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 20 ar 23 17 19 ar 24 18 20 ar 25 3 23 1 26 4 24 1 27 4 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 22 46 1 @MOLECULE FDBD01087 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.1120 -3.3227 -0.0008 Cl 1 UNK -0.0828 2 Cl1 -3.6847 0.4252 -0.0004 Cl 1 UNK -0.0796 3 O -1.4152 2.3529 -0.0006 O.3 1 UNK -0.5033 4 N 1.2399 1.7282 0.0000 N.ar 1 UNK -0.2512 5 C 0.7069 -0.6219 0.0001 C.ar 1 UNK 0.0224 6 C1 0.3285 0.7369 0.0001 C.ar 1 UNK 0.1151 7 C2 -1.0307 1.0383 0.0003 C.ar 1 UNK 0.1611 8 C3 -0.2713 -1.6309 0.0004 C.ar 1 UNK 0.0517 9 C4 2.0749 -0.9260 0.0001 C.ar 1 UNK -0.0496 10 C5 -2.0033 0.0355 0.0004 C.ar 1 UNK 0.0858 11 C6 -1.6234 -1.3009 0.0005 C.ar 1 UNK -0.0208 12 C7 3.0163 0.0932 -0.0001 C.ar 1 UNK -0.0430 13 C8 2.5502 1.3922 0.0000 C.ar 1 UNK 0.0284 14 H -0.7679 3.0304 -0.0007 H 1 UNK 0.2923 15 H1 2.3830 -1.9109 0.0002 H 1 UNK 0.0625 16 H2 -2.3393 -2.0442 0.0006 H 1 UNK 0.0648 17 H3 4.0276 -0.1124 -0.0003 H 1 UNK 0.0633 18 H4 3.2450 2.1552 0.0001 H 1 UNK 0.0830 @BOND 1 1 8 1 2 2 10 1 3 3 7 1 4 4 6 ar 5 4 13 ar 6 5 6 ar 7 5 8 ar 8 5 9 ar 9 6 7 ar 10 7 10 ar 11 8 11 ar 12 9 12 ar 13 10 11 ar 14 12 13 ar 15 3 14 1 16 9 15 1 17 11 16 1 18 12 17 1 19 13 18 1 @MOLECULE FDBD01088 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4510 -1.0220 0.5743 O.3 1 UNK -0.3739 2 N -2.4690 1.2449 -1.1449 N.4 1 UNK 0.2401 3 N1 0.8191 0.2208 0.2198 N.pl3 1 UNK -0.3201 4 C -1.4525 1.0662 -0.1188 C.3 1 UNK 0.0190 5 C1 -3.6623 1.9212 -0.6370 C.3 1 UNK -0.0313 6 C2 -2.0033 2.0779 -2.2531 C.3 1 UNK -0.0313 7 C3 -4.3840 2.3413 -1.9089 C.3 1 UNK -0.0077 8 C4 -3.2942 2.4409 -2.9719 C.3 1 UNK -0.0077 9 C5 -0.2371 0.3824 -0.7529 C.3 1 UNK 0.0576 10 C6 -2.0316 0.2541 1.0455 C.3 1 UNK 0.0918 11 C7 1.2631 -1.1337 0.5508 C.3 1 UNK 0.0374 12 C8 1.4060 1.3261 0.8504 C.ar 1 UNK 0.0301 13 C9 -3.0421 -1.7907 1.6122 C.3 1 UNK 0.0502 14 C10 -3.4639 -3.1597 1.0718 C.3 1 UNK -0.0232 15 C11 2.4150 -1.5399 -0.3259 C.ar 1 UNK -0.0302 16 C12 1.3371 1.4558 2.2375 C.ar 1 UNK -0.0406 17 C13 2.0588 2.2970 0.0907 C.ar 1 UNK -0.0406 18 C14 -2.2647 -3.9358 0.5229 C.3 1 UNK -0.0606 19 C15 -4.1665 -3.9686 2.1599 C.3 1 UNK -0.0606 20 C16 2.1742 -2.1797 -1.5418 C.ar 1 UNK -0.0571 21 C17 3.7245 -1.2766 0.0763 C.ar 1 UNK -0.0571 22 C18 1.9207 2.5564 2.8650 C.ar 1 UNK -0.0600 23 C19 2.6424 3.3975 0.7183 C.ar 1 UNK -0.0600 24 C20 2.5734 3.5271 2.1055 C.ar 1 UNK -0.0616 25 C21 3.2428 -2.5565 -2.3553 C.ar 1 UNK -0.0615 26 C22 4.7931 -1.6533 -0.7374 C.ar 1 UNK -0.0615 27 C23 4.5522 -2.2932 -1.9532 C.ar 1 UNK -0.0617 28 H -2.6790 0.2953 -1.4525 H 1 UNK 0.2038 29 H1 -1.1399 2.0092 0.2786 H 1 UNK 0.0890 30 H2 -3.3992 2.7727 -0.0448 H 1 UNK 0.0814 31 H3 -4.2580 1.3031 0.0017 H 1 UNK 0.0814 32 H4 -1.3456 1.5309 -2.8958 H 1 UNK 0.0814 33 H5 -1.4434 2.9318 -1.9334 H 1 UNK 0.0814 34 H6 -4.8635 3.2881 -1.7731 H 1 UNK 0.0319 35 H7 -5.1487 1.6452 -2.1837 H 1 UNK 0.0319 36 H8 -3.4849 1.7548 -3.7705 H 1 UNK 0.0319 37 H9 -3.2487 3.4167 -3.4085 H 1 UNK 0.0319 38 H10 -0.5268 -0.5797 -1.1208 H 1 UNK 0.0520 39 H11 0.1226 0.9920 -1.5553 H 1 UNK 0.0520 40 H12 -1.2823 0.1271 1.7988 H 1 UNK 0.0617 41 H13 -2.8704 0.7738 1.4593 H 1 UNK 0.0617 42 H14 0.4517 -1.8157 0.4044 H 1 UNK 0.0513 43 H15 1.5821 -1.1532 1.5720 H 1 UNK 0.0513 44 H16 -3.9024 -1.2773 1.9879 H 1 UNK 0.0562 45 H17 -2.3297 -1.9270 2.3989 H 1 UNK 0.0562 46 H18 -4.1477 -2.9968 0.2651 H 1 UNK 0.0318 47 H19 0.8543 0.7374 2.7995 H 1 UNK 0.0636 48 H20 2.1099 2.2011 -0.9356 H 1 UNK 0.0636 49 H21 -1.5632 -4.1127 1.3113 H 1 UNK 0.0233 50 H22 -1.7950 -3.3657 -0.2512 H 1 UNK 0.0233 51 H23 -2.5974 -4.8716 0.1248 H 1 UNK 0.0233 52 H24 -3.4903 -4.1369 2.9719 H 1 UNK 0.0233 53 H25 -4.4821 -4.9086 1.7578 H 1 UNK 0.0233 54 H26 -5.0194 -3.4270 2.5124 H 1 UNK 0.0233 55 H27 1.2054 -2.3743 -1.8395 H 1 UNK 0.0621 56 H28 3.9027 -0.8031 0.9758 H 1 UNK 0.0621 57 H29 1.8695 2.6524 3.8912 H 1 UNK 0.0618 58 H30 3.1253 4.1159 0.1563 H 1 UNK 0.0618 59 H31 3.0053 4.3413 2.5698 H 1 UNK 0.0618 60 H32 3.0646 -3.0301 -3.2547 H 1 UNK 0.0618 61 H33 5.7619 -1.4586 -0.4399 H 1 UNK 0.0618 62 H34 5.3428 -2.5718 -2.5552 H 1 UNK 0.0618 @BOND 1 1 10 1 2 1 13 1 3 2 4 1 4 2 5 1 5 2 6 1 6 3 9 1 7 3 11 1 8 3 12 1 9 4 9 1 10 4 10 1 11 5 7 1 12 6 8 1 13 7 8 1 14 11 15 1 15 12 16 ar 16 12 17 ar 17 13 14 1 18 14 18 1 19 14 19 1 20 15 20 ar 21 15 21 ar 22 16 22 ar 23 17 23 ar 24 20 25 ar 25 21 26 ar 26 22 24 ar 27 23 24 ar 28 25 27 ar 29 26 27 ar 30 2 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 13 44 1 47 13 45 1 48 14 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 18 50 1 53 18 51 1 54 19 52 1 55 19 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 22 57 1 60 23 58 1 61 24 59 1 62 25 60 1 63 26 61 1 64 27 62 1 @MOLECULE FDBD01089 56 55 0 0 0 SMALL GASTEIGER @ATOM 1 N -6.9484 -0.0231 0.0477 N.4 1 UNK 0.2369 2 N1 6.9420 0.0073 0.0274 N.4 1 UNK 0.2369 3 C -5.7026 0.7782 -0.0013 C.3 1 UNK -0.0309 4 C1 5.6927 -0.7895 0.0171 C.3 1 UNK -0.0309 5 C2 -4.4806 -0.1312 -0.0600 C.3 1 UNK -0.0125 6 C3 4.4719 0.1223 0.0156 C.3 1 UNK -0.0125 7 C4 -3.1545 0.6360 -0.0623 C.3 1 UNK -0.0483 8 C5 3.1432 -0.6389 -0.0045 C.3 1 UNK -0.0483 9 C6 -1.9270 -0.2798 -0.1322 C.3 1 UNK -0.0529 10 C7 1.9529 0.3245 -0.0163 C.3 1 UNK -0.0529 11 C8 -0.6011 0.4819 -0.0565 C.3 1 UNK -0.0531 12 C9 0.6258 -0.4358 -0.0664 C.3 1 UNK -0.0531 13 C10 -7.0683 -0.9246 -1.1897 C.3 1 UNK -0.0418 14 C11 -6.9728 -0.9204 1.2937 C.3 1 UNK -0.0418 15 C12 -8.1838 0.8879 0.0935 C.3 1 UNK -0.0418 16 C13 7.0550 0.8648 -1.2416 C.3 1 UNK -0.0418 17 C14 6.9814 0.9475 1.2412 C.3 1 UNK -0.0418 18 C15 8.1741 -0.9069 0.0944 C.3 1 UNK -0.0418 19 H -5.6436 1.3901 0.8745 H 1 UNK 0.0815 20 H1 -5.7201 1.3890 -0.8797 H 1 UNK 0.0815 21 H2 5.6656 -1.4113 0.8875 H 1 UNK 0.0815 22 H3 5.6748 -1.3895 -0.8687 H 1 UNK 0.0815 23 H4 -4.5357 -0.7170 -0.9537 H 1 UNK 0.0317 24 H5 -4.4943 -0.7381 0.8211 H 1 UNK 0.0317 25 H6 4.5172 0.7481 -0.8511 H 1 UNK 0.0317 26 H7 4.4985 0.6866 0.9243 H 1 UNK 0.0317 27 H8 -3.0955 1.2158 0.8350 H 1 UNK 0.0267 28 H9 -3.1437 1.2496 -0.9388 H 1 UNK 0.0267 29 H10 3.0825 -1.2580 0.8661 H 1 UNK 0.0267 30 H11 3.1067 -1.2332 -0.8935 H 1 UNK 0.0267 31 H12 -1.9572 -0.8190 -1.0559 H 1 UNK 0.0265 32 H13 -1.9680 -0.9317 0.7153 H 1 UNK 0.0265 33 H14 2.0250 0.9577 -0.8758 H 1 UNK 0.0265 34 H15 1.9774 0.9042 0.8827 H 1 UNK 0.0265 35 H16 -0.5895 1.0548 0.8471 H 1 UNK 0.0265 36 H17 -0.5410 1.1012 -0.9270 H 1 UNK 0.0265 37 H18 0.5728 -1.0823 0.7845 H 1 UNK 0.0265 38 H19 0.6071 -0.9788 -0.9882 H 1 UNK 0.0265 39 H20 -6.2171 -1.5706 -1.2442 H 1 UNK 0.0778 40 H21 -7.1126 -0.3180 -2.0700 H 1 UNK 0.0778 41 H22 -7.9588 -1.5134 -1.1171 H 1 UNK 0.0778 42 H23 -6.1197 -1.5662 1.2849 H 1 UNK 0.0778 43 H24 -7.8661 -1.5094 1.2916 H 1 UNK 0.0778 44 H25 -6.9496 -0.3108 2.1728 H 1 UNK 0.0778 45 H26 -8.1896 1.5245 -0.7665 H 1 UNK 0.0778 46 H27 -8.1530 1.4863 0.9800 H 1 UNK 0.0778 47 H28 -9.0696 0.2877 0.0989 H 1 UNK 0.0778 48 H29 6.2059 1.5122 -1.3114 H 1 UNK 0.0778 49 H30 7.0893 0.2278 -2.1006 H 1 UNK 0.0778 50 H31 7.9485 1.4519 -1.1970 H 1 UNK 0.0778 51 H32 6.1310 1.5965 1.2174 H 1 UNK 0.0778 52 H33 7.8771 1.5320 1.2106 H 1 UNK 0.0778 53 H34 6.9636 0.3690 2.1412 H 1 UNK 0.0778 54 H35 8.1697 -1.5733 -0.7428 H 1 UNK 0.0778 55 H36 8.1487 -1.4737 1.0016 H 1 UNK 0.0778 56 H37 9.0623 -0.3107 0.0711 H 1 UNK 0.0778 @BOND 1 1 3 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 4 1 6 2 16 1 7 2 17 1 8 2 18 1 9 3 5 1 10 4 6 1 11 5 7 1 12 6 8 1 13 7 9 1 14 8 10 1 15 9 11 1 16 10 12 1 17 11 12 1 18 3 19 1 19 3 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 7 27 1 27 7 28 1 28 8 29 1 29 8 30 1 30 9 31 1 31 9 32 1 32 10 33 1 33 10 34 1 34 11 35 1 35 11 36 1 36 12 37 1 37 12 38 1 38 13 39 1 39 13 40 1 40 13 41 1 41 14 42 1 42 14 43 1 43 14 44 1 44 15 45 1 45 15 46 1 46 15 47 1 47 16 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 17 53 1 53 18 54 1 54 18 55 1 55 18 56 1 @MOLECULE FDBD01090 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.6482 1.1226 1.2881 S.3 1 UNK -0.0857 2 N -0.4474 -0.1408 -0.5076 N.pl3 1 UNK -0.2979 3 N1 4.3255 -1.1162 0.5089 N.4 1 UNK 0.2311 4 C 1.9156 -0.7047 0.0477 C.3 1 UNK 0.0124 5 C1 0.7684 -0.8218 -0.9714 C.3 1 UNK 0.0247 6 C2 3.2330 -1.3446 -0.4308 C.3 1 UNK -0.0283 7 C3 1.5144 -1.2921 1.4056 C.3 1 UNK -0.0561 8 C4 -1.6018 -0.9369 -0.2978 C.ar 1 UNK 0.0479 9 C5 -0.3933 1.2693 -0.3688 C.ar 1 UNK 0.0479 10 C6 -2.6783 -0.4643 0.4788 C.ar 1 UNK 0.0341 11 C7 -1.3503 1.9604 0.4004 C.ar 1 UNK 0.0341 12 C8 -1.7446 -2.2153 -0.8802 C.ar 1 UNK -0.0393 13 C9 0.5908 2.0474 -1.0171 C.ar 1 UNK -0.0393 14 C10 4.5833 0.3166 0.6601 C.3 1 UNK -0.0433 15 C11 5.5377 -1.8070 0.0665 C.3 1 UNK -0.0433 16 C12 -3.8241 -1.2551 0.6778 C.ar 1 UNK -0.0462 17 C13 -1.2967 3.3598 0.5285 C.ar 1 UNK -0.0462 18 C14 -2.8876 -2.9950 -0.6833 C.ar 1 UNK -0.0599 19 C15 0.6367 3.4384 -0.8904 C.ar 1 UNK -0.0599 20 C16 -3.9270 -2.5157 0.0992 C.ar 1 UNK -0.0606 21 C17 -0.3061 4.0951 -0.1141 C.ar 1 UNK -0.0606 22 H 4.0506 -1.4932 1.4159 H 1 UNK 0.2028 23 H1 2.0981 0.3444 0.1520 H 1 UNK 0.0365 24 H2 1.0803 -0.3818 -1.8955 H 1 UNK 0.0472 25 H3 0.5402 -1.8597 -1.0962 H 1 UNK 0.0472 26 H4 3.0854 -2.3988 -0.5391 H 1 UNK 0.0817 27 H5 3.4998 -0.8929 -1.3633 H 1 UNK 0.0817 28 H6 1.3321 -2.3412 1.3005 H 1 UNK 0.0235 29 H7 0.6259 -0.8089 1.7548 H 1 UNK 0.0235 30 H8 2.3052 -1.1362 2.1093 H 1 UNK 0.0235 31 H9 -0.9819 -2.5850 -1.4690 H 1 UNK 0.0636 32 H10 1.2974 1.5746 -1.6021 H 1 UNK 0.0636 33 H11 4.8734 0.7284 -0.2839 H 1 UNK 0.0777 34 H12 5.3697 0.4645 1.3705 H 1 UNK 0.0777 35 H13 3.6953 0.8044 1.0043 H 1 UNK 0.0777 36 H14 5.8401 -1.4226 -0.8852 H 1 UNK 0.0777 37 H15 5.3400 -2.8551 -0.0186 H 1 UNK 0.0777 38 H16 6.3192 -1.6482 0.7799 H 1 UNK 0.0777 39 H17 -4.5971 -0.8961 1.2596 H 1 UNK 0.0629 40 H18 -2.0001 3.8467 1.1057 H 1 UNK 0.0629 41 H19 -2.9580 -3.9273 -1.1202 H 1 UNK 0.0618 42 H20 1.3721 3.9767 -1.3745 H 1 UNK 0.0618 43 H21 -4.7708 -3.0901 0.2512 H 1 UNK 0.0618 44 H22 -0.2731 5.1217 -0.0138 H 1 UNK 0.0618 @BOND 1 1 10 1 2 1 11 1 3 2 5 1 4 2 8 1 5 2 9 1 6 3 6 1 7 3 14 1 8 3 15 1 9 4 5 1 10 4 6 1 11 4 7 1 12 8 10 ar 13 8 12 ar 14 9 11 ar 15 9 13 ar 16 10 16 ar 17 11 17 ar 18 12 18 ar 19 13 19 ar 20 16 20 ar 21 17 21 ar 22 18 20 ar 23 19 21 ar 24 3 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 7 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 @MOLECULE FDBD01091 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4542 1.2027 -0.3240 O.2 1 UNK -0.3592 2 O1 1.2058 -1.7312 0.6391 O.2 1 UNK -0.2671 3 N -0.8024 0.1314 0.6104 N.3 1 UNK -0.2360 4 N1 0.5245 0.4594 0.3842 N.am 1 UNK -0.2453 5 N2 3.0818 1.1503 -0.1124 N.ar 1 UNK -0.0734 6 C -1.6165 0.5282 -0.5397 C.3 1 UNK 0.0387 7 C1 -3.0686 0.2620 -0.3266 C.ar 1 UNK -0.0320 8 C2 -3.6150 -0.9653 -0.7017 C.ar 1 UNK -0.0573 9 C3 -3.8803 1.2404 0.2474 C.ar 1 UNK -0.0573 10 C4 2.8550 -0.1234 0.1407 C.ar 1 UNK 0.1690 11 C5 1.4756 -0.5508 0.4180 C.2 1 UNK 0.2792 12 C6 -4.9728 -1.2144 -0.5026 C.ar 1 UNK -0.0615 13 C7 -5.2382 0.9914 0.4465 C.ar 1 UNK -0.0615 14 C8 3.9782 -0.9310 0.1141 C.ar 1 UNK 0.0125 15 C9 4.9767 -0.0428 -0.1865 C.ar 1 UNK 0.1350 16 C10 -5.7845 -0.2360 0.0716 C.ar 1 UNK -0.0617 17 C11 6.4266 -0.1708 -0.3787 C.3 1 UNK -0.0037 18 H -1.1338 0.6179 1.4434 H 1 UNK 0.1446 19 H1 0.7875 1.3907 0.2031 H 1 UNK 0.1693 20 H2 -1.2889 -0.0200 -1.3982 H 1 UNK 0.0490 21 H3 -1.4946 1.5822 -0.6779 H 1 UNK 0.0490 22 H4 -3.0145 -1.6891 -1.1266 H 1 UNK 0.0621 23 H5 -3.4762 2.1486 0.5248 H 1 UNK 0.0621 24 H6 -5.3769 -2.1225 -0.7801 H 1 UNK 0.0618 25 H7 -5.8387 1.7153 0.8712 H 1 UNK 0.0618 26 H8 4.0465 -1.9474 0.2793 H 1 UNK 0.0676 27 H9 -6.7892 -0.4203 0.2190 H 1 UNK 0.0618 28 H10 6.8424 0.7887 -0.6055 H 1 UNK 0.0309 29 H11 6.6211 -0.8440 -1.1873 H 1 UNK 0.0309 30 H12 6.8729 -0.5504 0.5166 H 1 UNK 0.0309 @BOND 1 1 5 ar 2 1 15 ar 3 2 11 2 4 3 4 1 5 3 6 1 6 4 11 am 7 5 10 ar 8 6 7 1 9 7 8 ar 10 7 9 ar 11 8 12 ar 12 9 13 ar 13 10 11 1 14 10 14 ar 15 12 16 ar 16 13 16 ar 17 14 15 ar 18 15 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 6 21 1 23 8 22 1 24 9 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @MOLECULE FDBD01092 111 116 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.7955 -4.8645 0.4725 O.3 1 UNK -0.3684 2 O1 4.7599 -3.0324 1.8885 O.3 1 UNK -0.4528 3 O2 5.9775 -2.7156 -0.4227 O.3 1 UNK -0.4545 4 O3 7.3472 -0.6232 -0.8600 O.3 1 UNK -0.3839 5 O4 1.2230 -1.0213 1.4530 O.3 1 UNK -0.3907 6 O5 0.9648 0.4907 -0.8341 O.2 1 UNK -0.2936 7 O6 2.4188 2.1007 -2.2763 O.3 1 UNK -0.3799 8 O7 6.0647 2.7543 0.9162 O.3 1 UNK -0.4550 9 O8 5.9507 -4.0402 3.4496 O.2 1 UNK -0.2511 10 O9 6.3238 -2.6188 -2.6373 O.2 1 UNK -0.2449 11 O10 7.2068 2.1736 2.7813 O.2 1 UNK -0.2478 12 O11 8.1306 4.8342 2.7313 O.3 1 UNK -0.3786 13 O12 9.6387 0.6521 -1.0312 O.3 1 UNK -0.4447 14 O13 10.6579 1.1241 0.9374 O.2 1 UNK -0.2264 15 N 9.1736 2.5623 -0.0064 N.am 1 UNK -0.2712 16 C 3.7556 -1.6858 0.1734 C.3 1 UNK 0.0580 17 C1 3.7567 -3.1062 0.8403 C.3 1 UNK 0.1696 18 C2 2.4522 -1.4005 -0.6583 C.3 1 UNK 0.0651 19 C3 2.4053 -3.7391 1.2620 C.3 1 UNK 0.1035 20 C4 5.1132 -1.5805 -0.6131 C.3 1 UNK 0.1404 21 C5 6.0012 -0.3025 -0.5030 C.3 1 UNK 0.1156 22 C6 1.2358 -1.7671 0.2301 C.3 1 UNK 0.0704 23 C7 1.1417 -3.2614 0.5341 C.3 1 UNK 0.0043 24 C8 5.5149 0.7307 -1.5322 C.3 1 UNK 0.0216 25 C9 3.9385 -4.2759 -0.1550 C.3 1 UNK 0.0909 26 C10 2.0558 0.0083 -1.1000 C.2 1 UNK 0.1745 27 C11 6.0752 0.2759 0.9365 C.3 1 UNK 0.0215 28 C12 4.1733 1.1067 -0.9890 C.2 1 UNK -0.0234 29 C13 2.4550 -2.2823 -1.9226 C.3 1 UNK -0.0498 30 C14 3.0109 0.8564 -1.8902 C.3 1 UNK 0.1356 31 C15 5.2685 1.5845 1.1534 C.3 1 UNK 0.1271 32 C16 4.0623 1.5704 0.2611 C.2 1 UNK -0.0299 33 C17 6.4560 1.9491 -1.6202 C.3 1 UNK -0.0532 34 C18 5.4471 0.1003 -2.9397 C.3 1 UNK -0.0532 35 C19 2.7738 2.0422 0.8707 C.3 1 UNK -0.0400 36 C20 5.1184 -4.1402 2.5636 C.2 1 UNK 0.3046 37 C21 6.5580 -3.1328 -1.5542 C.2 1 UNK 0.3395 38 C22 4.5436 -5.4974 2.2713 C.3 1 UNK 0.0333 39 C23 7.0454 2.9008 1.8131 C.2 1 UNK 0.3388 40 C24 7.5341 -4.2827 -1.4808 C.ar 1 UNK 0.0590 41 C25 7.9654 4.0552 1.5431 C.3 1 UNK 0.1741 42 C26 8.1583 -4.7557 -2.6385 C.ar 1 UNK -0.0478 43 C27 7.8135 -4.8766 -0.2471 C.ar 1 UNK -0.0478 44 C28 9.3318 3.5209 1.0726 C.3 1 UNK 0.0878 45 C29 9.0583 -5.8217 -2.5627 C.ar 1 UNK -0.0610 46 C30 8.7111 -5.9442 -0.1703 C.ar 1 UNK -0.0610 47 C31 9.3338 -6.4163 -1.3286 C.ar 1 UNK -0.0617 48 C32 10.2162 4.6741 0.6119 C.ar 1 UNK -0.0241 49 C33 11.2862 5.0864 1.4101 C.ar 1 UNK -0.0567 50 C34 9.9616 5.3153 -0.6035 C.ar 1 UNK -0.0567 51 C35 9.8863 1.4210 0.0382 C.2 1 UNK 0.4013 52 C36 12.1089 6.1340 0.9883 C.ar 1 UNK -0.0614 53 C37 10.7841 6.3633 -1.0249 C.ar 1 UNK -0.0614 54 C38 11.8599 6.7695 -0.2313 C.ar 1 UNK -0.0617 55 C39 10.3437 -0.6049 -1.0376 C.3 1 UNK 0.1068 56 C40 11.8703 -0.3925 -1.0830 C.3 1 UNK -0.0253 57 C41 9.9286 -1.3719 -2.3070 C.3 1 UNK -0.0253 58 C42 9.9707 -1.4761 0.1799 C.3 1 UNK -0.0253 59 H 7.3647 -0.9919 -1.7570 H 1 UNK 0.2104 60 H1 1.2829 -0.0737 1.2545 H 1 UNK 0.2098 61 H2 1.6641 1.9318 -2.8618 H 1 UNK 0.2108 62 H3 7.2673 5.1674 3.0221 H 1 UNK 0.2106 63 H4 8.5589 2.7429 -0.7539 H 1 UNK 0.1527 64 H5 3.7136 -0.8989 0.8972 H 1 UNK 0.0388 65 H6 2.1488 -3.6847 2.2994 H 1 UNK 0.0638 66 H7 4.6863 -1.5297 -1.5929 H 1 UNK 0.0768 67 H8 0.3755 -1.5009 -0.3477 H 1 UNK 0.0604 68 H9 0.2882 -3.4422 1.1536 H 1 UNK 0.0317 69 H10 1.0475 -3.7980 -0.3868 H 1 UNK 0.0317 70 H11 3.8042 -4.0169 -1.1844 H 1 UNK 0.0601 71 H12 4.8661 -4.7984 -0.2619 H 1 UNK 0.0601 72 H13 7.1017 0.4761 1.1627 H 1 UNK 0.0334 73 H14 5.6372 -0.4586 1.5796 H 1 UNK 0.0334 74 H15 2.7285 -3.2826 -1.6591 H 1 UNK 0.0240 75 H16 3.1603 -1.8935 -2.6271 H 1 UNK 0.0240 76 H17 1.4781 -2.2829 -2.3592 H 1 UNK 0.0240 77 H18 3.2952 0.3598 -2.7943 H 1 UNK 0.0721 78 H19 4.9605 1.6266 2.1773 H 1 UNK 0.0783 79 H20 6.5283 2.4141 -0.6592 H 1 UNK 0.0239 80 H21 6.0658 2.6508 -2.3275 H 1 UNK 0.0239 81 H22 7.4269 1.6279 -1.9349 H 1 UNK 0.0239 82 H23 4.8004 -0.7519 -2.9181 H 1 UNK 0.0239 83 H24 6.4275 -0.2036 -3.2420 H 1 UNK 0.0239 84 H25 5.0664 0.8194 -3.6346 H 1 UNK 0.0239 85 H26 1.9927 1.9860 0.1416 H 1 UNK 0.0276 86 H27 2.8839 3.0549 1.1981 H 1 UNK 0.0276 87 H28 2.5266 1.4219 1.7068 H 1 UNK 0.0276 88 H29 3.8333 -5.4199 1.4748 H 1 UNK 0.0342 89 H30 4.0580 -5.8752 3.1467 H 1 UNK 0.0342 90 H31 5.3302 -6.1636 1.9842 H 1 UNK 0.0342 91 H32 7.5437 4.6743 0.7790 H 1 UNK 0.0733 92 H33 7.9542 -4.3171 -3.5501 H 1 UNK 0.0626 93 H34 7.3559 -4.5258 0.6088 H 1 UNK 0.0626 94 H35 9.7964 3.0258 1.8996 H 1 UNK 0.0581 95 H36 9.5194 -6.1698 -3.4178 H 1 UNK 0.0618 96 H37 8.9141 -6.3838 0.7411 H 1 UNK 0.0618 97 H38 9.9975 -7.2045 -1.2726 H 1 UNK 0.0618 98 H39 11.4689 4.6173 2.3110 H 1 UNK 0.0621 99 H40 9.1668 5.0150 -1.1893 H 1 UNK 0.0621 100 H41 12.9000 6.4383 1.5770 H 1 UNK 0.0618 101 H42 10.5970 6.8373 -1.9223 H 1 UNK 0.0618 102 H43 12.4710 7.5393 -0.5459 H 1 UNK 0.0618 103 H44 12.1213 0.2121 -1.9294 H 1 UNK 0.0268 104 H45 12.3600 -1.3404 -1.1640 H 1 UNK 0.0268 105 H46 12.1889 0.0981 -0.1871 H 1 UNK 0.0268 106 H47 10.1753 -0.7912 -3.1712 H 1 UNK 0.0268 107 H48 8.8739 -1.5509 -2.2867 H 1 UNK 0.0268 108 H49 10.4483 -2.3065 -2.3450 H 1 UNK 0.0268 109 H50 10.2477 -0.9683 1.0801 H 1 UNK 0.0268 110 H51 10.4901 -2.4099 0.1228 H 1 UNK 0.0268 111 H52 8.9156 -1.6543 0.1811 H 1 UNK 0.0268 @BOND 1 19 1 1 2 25 1 1 3 2 36 1 4 3 37 1 5 26 6 2 6 39 8 1 7 36 9 2 8 37 10 2 9 39 11 2 10 51 13 1 11 13 55 1 12 51 14 2 13 15 51 am 14 16 17 1 15 16 18 1 16 20 16 1 17 17 2 1 18 17 19 1 19 17 25 1 20 18 22 1 21 26 18 1 22 18 29 1 23 19 23 1 24 20 3 1 25 21 20 1 26 21 4 1 27 21 24 1 28 27 21 1 29 22 5 1 30 22 23 1 31 28 24 1 32 24 33 1 33 24 34 1 34 30 26 1 35 31 27 1 36 28 30 1 37 32 28 2 38 30 7 1 39 8 31 1 40 31 32 1 41 32 35 1 42 36 38 1 43 37 40 1 44 40 42 ar 45 40 43 ar 46 41 12 1 47 41 39 1 48 44 41 1 49 42 45 ar 50 43 46 ar 51 44 15 1 52 44 48 1 53 45 47 ar 54 46 47 ar 55 48 49 ar 56 48 50 ar 57 49 52 ar 58 50 53 ar 59 52 54 ar 60 53 54 ar 61 55 56 1 62 55 57 1 63 55 58 1 64 4 59 1 65 5 60 1 66 7 61 1 67 12 62 1 68 15 63 1 69 16 64 1 70 19 65 1 71 20 66 1 72 22 67 1 73 23 68 1 74 23 69 1 75 25 70 1 76 25 71 1 77 27 72 1 78 27 73 1 79 29 74 1 80 29 75 1 81 29 76 1 82 30 77 1 83 31 78 1 84 33 79 1 85 33 80 1 86 33 81 1 87 34 82 1 88 34 83 1 89 34 84 1 90 35 85 1 91 35 86 1 92 35 87 1 93 38 88 1 94 38 89 1 95 38 90 1 96 41 91 1 97 42 92 1 98 43 93 1 99 44 94 1 100 45 95 1 101 46 96 1 102 47 97 1 103 49 98 1 104 50 99 1 105 52 100 1 106 53 101 1 107 54 102 1 108 56 103 1 109 56 104 1 110 56 105 1 111 57 106 1 112 57 107 1 113 57 108 1 114 58 109 1 115 58 110 1 116 58 111 1 @MOLECULE FDBD01093 106 107 0 0 0 SMALL USER_CHARGES @ATOM 1 I 6.7525 2.2027 -0.8641 I 1 UNK -0.0411 2 I1 4.1342 -0.7610 0.4761 I 1 UNK -0.0411 3 I2 12.3585 0.4301 -1.6062 I 1 UNK -0.0411 4 I3 6.2774 -4.6679 -3.4528 I 1 UNK -0.0411 5 I4 11.2483 5.6231 1.2120 I 1 UNK -0.0422 6 I5 2.0305 -6.3964 0.4190 I 1 UNK -0.0422 7 O 7.3489 -1.7929 0.3980 O.3 1 UNK -0.3887 8 O1 8.7074 -0.5138 -3.7287 O.2 1 UNK -0.2756 9 O2 3.7465 -0.9025 -2.8413 O.2 1 UNK -0.2756 10 O3 13.6766 3.1403 -1.2398 O.2 1 UNK -0.2701 11 O4 4.5233 -7.0174 -2.8648 O.2 1 UNK -0.2701 12 O5 7.2539 4.2835 1.2820 O.2 1 UNK -0.2701 13 O6 1.6691 -2.3361 1.3357 O.2 1 UNK -0.2701 14 O7 16.7304 4.9699 2.3077 O.3 1 UNK -0.3880 15 O8 3.1129 -9.7005 0.6340 O.3 1 UNK -0.3880 16 O9 6.9306 9.3349 1.0864 O.3 1 UNK -0.3880 17 O10 -0.5151 -4.3101 2.0142 O.3 1 UNK -0.3880 18 O11 15.2289 4.4987 4.7136 O.3 1 UNK -0.3924 19 O12 4.3151 -12.2973 0.8098 O.3 1 UNK -0.3924 20 O13 9.6393 10.0483 1.1834 O.3 1 UNK -0.3924 21 O14 -2.1040 -5.2472 4.2252 O.3 1 UNK -0.3924 22 N 9.2361 0.4809 -1.7627 N.am 1 UNK -0.2672 23 N1 5.6097 -1.9150 -2.0691 N.am 1 UNK -0.2672 24 N2 13.5400 3.7274 0.9203 N.am 1 UNK -0.3088 25 N3 4.5313 -7.6799 -0.7217 N.am 1 UNK -0.3088 26 N4 8.3931 6.0157 0.4210 N.am 1 UNK -0.3088 27 N5 2.3009 -4.1882 2.4419 N.am 1 UNK -0.3088 28 C 7.5349 -1.0529 -0.8114 C.3 1 UNK 0.0873 29 C1 9.0315 -0.7335 -0.9901 C.3 1 UNK 0.0473 30 C2 7.0590 -1.9090 -1.9984 C.3 1 UNK 0.0473 31 C3 9.6828 1.6450 -1.0861 C.ar 1 UNK 0.0641 32 C4 4.8984 -2.9555 -1.4173 C.ar 1 UNK 0.0641 33 C5 9.0483 0.4758 -3.1020 C.2 1 UNK 0.2168 34 C6 4.9628 -0.9452 -2.7511 C.2 1 UNK 0.2168 35 C7 8.7577 2.5641 -0.5855 C.ar 1 UNK 0.0489 36 C8 4.0919 -2.6604 -0.3142 C.ar 1 UNK 0.0489 37 C9 11.0519 1.8666 -0.9301 C.ar 1 UNK 0.0489 38 C10 5.0117 -4.2704 -1.8790 C.ar 1 UNK 0.0489 39 C11 9.2064 3.7123 0.0810 C.ar 1 UNK 0.0654 40 C12 3.2867 -3.6607 0.2433 C.ar 1 UNK 0.0654 41 C13 11.5094 3.0397 -0.3161 C.ar 1 UNK 0.0654 42 C14 4.2686 -5.2894 -1.2699 C.ar 1 UNK 0.0654 43 C15 10.5829 3.9454 0.2186 C.ar 1 UNK 0.0397 44 C16 3.3422 -4.9635 -0.2696 C.ar 1 UNK 0.0397 45 C17 9.2743 1.7536 -3.8604 C.3 1 UNK 0.0127 46 C18 5.7734 0.1215 -3.4336 C.3 1 UNK 0.0127 47 C19 12.9973 3.3106 -0.2397 C.2 1 UNK 0.2462 48 C20 4.4513 -6.7353 -1.6798 C.2 1 UNK 0.2462 49 C21 8.2066 4.7004 0.6420 C.2 1 UNK 0.2462 50 C22 2.3535 -3.3446 1.3920 C.2 1 UNK 0.2462 51 C23 14.9698 3.9669 0.9835 C.3 1 UNK 0.0401 52 C24 4.6825 -9.0700 -1.1100 C.3 1 UNK 0.0401 53 C25 7.4501 6.9735 0.9667 C.3 1 UNK 0.0401 54 C26 1.3602 -3.9303 3.5149 C.3 1 UNK 0.0401 55 C27 15.3278 4.6890 2.2954 C.3 1 UNK 0.0936 56 C28 4.4146 -9.9753 0.1070 C.3 1 UNK 0.0936 57 C29 7.9272 8.4047 0.6528 C.3 1 UNK 0.0936 58 C30 0.0643 -4.7219 3.2559 C.3 1 UNK 0.0936 59 C31 14.9754 3.7914 3.4965 C.3 1 UNK 0.0716 60 C32 4.4916 -11.4502 -0.3282 C.3 1 UNK 0.0716 61 C33 9.2515 8.6874 1.3910 C.3 1 UNK 0.0716 62 C34 -0.9254 -4.4561 4.4059 C.3 1 UNK 0.0716 63 H 7.6466 -1.2602 1.1520 H 1 UNK 0.2099 64 H1 16.9536 5.5352 1.5517 H 1 UNK 0.2099 65 H2 3.0646 -8.7713 0.9081 H 1 UNK 0.2099 66 H3 6.0980 9.1566 0.6218 H 1 UNK 0.2099 67 H4 0.1114 -4.4793 1.2932 H 1 UNK 0.2099 68 H5 15.0066 3.9323 5.4690 H 1 UNK 0.2095 69 H6 4.3641 -13.2256 0.5326 H 1 UNK 0.2095 70 H7 10.4723 10.2218 1.6492 H 1 UNK 0.2095 71 H8 -2.7231 -5.0757 4.9520 H 1 UNK 0.2095 72 H9 12.9747 3.8676 1.7141 H 1 UNK 0.1491 73 H10 4.4877 -7.4300 0.2296 H 1 UNK 0.1491 74 H11 9.1641 6.3251 -0.1073 H 1 UNK 0.1491 75 H12 2.8955 -4.9720 2.4799 H 1 UNK 0.1491 76 H13 6.9755 -0.1418 -0.7677 H 1 UNK 0.0625 77 H14 9.4767 -0.6091 -0.0251 H 1 UNK 0.0495 78 H15 9.4837 -1.5453 -1.5207 H 1 UNK 0.0495 79 H16 7.4546 -1.5038 -2.9063 H 1 UNK 0.0495 80 H17 7.4039 -2.9127 -1.8626 H 1 UNK 0.0495 81 H18 9.0867 1.5888 -4.9008 H 1 UNK 0.0323 82 H19 10.2866 2.0734 -3.7268 H 1 UNK 0.0323 83 H20 8.6105 2.5083 -3.4934 H 1 UNK 0.0323 84 H21 5.1168 0.8084 -3.9255 H 1 UNK 0.0323 85 H22 6.4223 -0.3302 -4.1546 H 1 UNK 0.0323 86 H23 6.3579 0.6453 -2.7064 H 1 UNK 0.0323 87 H24 15.2639 4.5746 0.1534 H 1 UNK 0.0488 88 H25 15.4839 3.0291 0.9483 H 1 UNK 0.0488 89 H26 5.6784 -9.2349 -1.4648 H 1 UNK 0.0488 90 H27 3.9841 -9.3012 -1.8870 H 1 UNK 0.0488 91 H28 7.3846 6.8444 2.0269 H 1 UNK 0.0488 92 H29 6.4878 6.8151 0.5266 H 1 UNK 0.0488 93 H30 1.1387 -2.8842 3.5525 H 1 UNK 0.0488 94 H31 1.7870 -4.2358 4.4473 H 1 UNK 0.0488 95 H32 14.7737 5.6018 2.3633 H 1 UNK 0.0632 96 H33 5.1490 -9.7845 0.8615 H 1 UNK 0.0632 97 H34 8.0850 8.5065 -0.4006 H 1 UNK 0.0632 98 H35 0.2857 -5.7675 3.2056 H 1 UNK 0.0632 99 H36 13.9407 3.5231 3.4493 H 1 UNK 0.0583 100 H37 15.5761 2.9064 3.4676 H 1 UNK 0.0583 101 H38 3.7218 -11.6507 -1.0438 H 1 UNK 0.0583 102 H39 5.4485 -11.6410 -0.7674 H 1 UNK 0.0583 103 H40 9.1194 8.5112 2.4381 H 1 UNK 0.0583 104 H41 10.0139 8.0402 1.0105 H 1 UNK 0.0583 105 H42 -0.4649 -4.7127 5.3370 H 1 UNK 0.0583 106 H43 -1.1929 -3.4201 4.4088 H 1 UNK 0.0583 @BOND 1 35 1 1 2 36 2 1 3 37 3 1 4 38 4 1 5 43 5 1 6 44 6 1 7 28 7 1 8 33 8 2 9 34 9 2 10 47 10 2 11 48 11 2 12 49 12 2 13 50 13 2 14 55 14 1 15 56 15 1 16 57 16 1 17 58 17 1 18 59 18 1 19 60 19 1 20 61 20 1 21 62 21 1 22 29 22 1 23 22 31 1 24 22 33 am 25 23 30 1 26 32 23 1 27 23 34 am 28 47 24 am 29 24 51 1 30 48 25 am 31 25 52 1 32 49 26 am 33 26 53 1 34 27 50 am 35 54 27 1 36 28 29 1 37 30 28 1 38 31 35 ar 39 31 37 ar 40 36 32 ar 41 32 38 ar 42 33 45 1 43 34 46 1 44 35 39 ar 45 40 36 ar 46 37 41 ar 47 42 38 ar 48 39 43 ar 49 39 49 1 50 40 44 ar 51 50 40 1 52 41 43 ar 53 41 47 1 54 44 42 ar 55 42 48 1 56 51 55 1 57 52 56 1 58 53 57 1 59 58 54 1 60 55 59 1 61 56 60 1 62 57 61 1 63 58 62 1 64 7 63 1 65 14 64 1 66 15 65 1 67 16 66 1 68 17 67 1 69 18 68 1 70 19 69 1 71 20 70 1 72 21 71 1 73 24 72 1 74 25 73 1 75 26 74 1 76 27 75 1 77 28 76 1 78 29 77 1 79 29 78 1 80 30 79 1 81 30 80 1 82 45 81 1 83 45 82 1 84 45 83 1 85 46 84 1 86 46 85 1 87 46 86 1 88 51 87 1 89 51 88 1 90 52 89 1 91 52 90 1 92 53 91 1 93 53 92 1 94 54 93 1 95 54 94 1 96 55 95 1 97 56 96 1 98 57 97 1 99 58 98 1 100 59 99 1 101 59 100 1 102 60 101 1 103 60 102 1 104 61 103 1 105 61 104 1 106 62 105 1 107 62 106 1 @MOLECULE FDBD01094 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 16.5121 -10.3446 -0.0001 C.ar 1 UNK 0.0870 2 C1 16.5333 -11.7422 -0.0001 C.ar 1 UNK -0.0222 3 N 15.3443 -9.6729 -0.0001 N.2 1 UNK -0.1493 4 C2 17.7157 -9.6363 0.0000 C.ar 1 UNK -0.0311 5 C3 17.7446 -12.4401 -0.0001 C.ar 1 UNK 0.0408 6 N1 14.1894 -10.3668 -0.0002 N.2 1 UNK -0.1493 7 C4 18.9298 -10.3267 0.0000 C.ar 1 UNK -0.0175 8 C5 18.9476 -11.7239 -0.0000 C.ar 1 UNK 0.1258 9 C6 17.7129 -13.9527 -0.0001 C.2 1 UNK 0.0752 10 C7 13.0214 -9.6952 -0.0002 C.ar 1 UNK 0.0870 11 O 20.1668 -12.3921 0.0000 O.3 1 UNK -0.5061 12 O1 18.7935 -14.6012 -0.0001 O.co2 1 UNK -0.5445 13 O2 16.5923 -14.5304 -0.0002 O.co2 1 UNK -0.5445 14 C8 12.9998 -8.2976 -0.0000 C.ar 1 UNK -0.0222 15 C9 11.8181 -10.4039 -0.0003 C.ar 1 UNK -0.0311 16 C10 11.7883 -7.6002 -0.0000 C.ar 1 UNK 0.0408 17 C11 10.6037 -9.7139 -0.0003 C.ar 1 UNK -0.0175 18 C12 10.5856 -8.3167 -0.0002 C.ar 1 UNK 0.1258 19 C13 11.8195 -6.0875 0.0001 C.2 1 UNK 0.0752 20 O3 9.3662 -7.6488 -0.0002 O.3 1 UNK -0.5061 21 O4 10.7386 -5.4394 0.0002 O.co2 1 UNK -0.5445 22 O5 12.9399 -5.5095 0.0002 O.co2 1 UNK -0.5445 23 H 15.6437 -12.2654 -0.0001 H 1 UNK 0.0647 24 H1 17.7080 -8.6043 0.0001 H 1 UNK 0.0640 25 H2 19.8185 -9.8021 0.0000 H 1 UNK 0.0655 26 H3 20.1876 -13.3289 0.0000 H 1 UNK 0.2922 27 H4 13.8892 -7.7741 0.0001 H 1 UNK 0.0647 28 H5 11.8261 -11.4359 -0.0004 H 1 UNK 0.0640 29 H6 9.7151 -10.2387 -0.0004 H 1 UNK 0.0655 30 H7 9.3451 -6.7120 -0.0001 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 3 1 3 1 4 ar 4 2 5 ar 5 3 6 2 6 4 7 ar 7 5 8 ar 8 5 9 1 9 6 10 1 10 7 8 ar 11 8 11 1 12 9 12 ar 13 9 13 ar 14 10 14 ar 15 10 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 16 19 1 20 17 18 ar 21 18 20 1 22 19 21 ar 23 19 22 ar 24 2 23 1 25 4 24 1 26 7 25 1 27 11 26 1 28 14 27 1 29 15 28 1 30 17 29 1 31 20 30 1 @MOLECULE FDBD01095 70 73 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2927 -2.9146 -1.7596 S.O2 1 UNK 0.0756 2 O 5.3095 -0.9440 0.4850 O.2 1 UNK -0.2742 3 O1 0.9032 -0.1860 1.6935 O.2 1 UNK -0.2696 4 O2 -3.8827 -2.0306 0.7551 O.2 1 UNK -0.2512 5 O3 -0.6631 3.1917 -1.6352 O.3 1 UNK -0.4951 6 O4 -3.1484 -3.9742 -1.2421 O.2 1 UNK -0.1499 7 O5 -1.9865 -2.8689 -3.1828 O.2 1 UNK -0.1499 8 N -4.0709 0.1601 0.0414 N.am 1 UNK -0.2953 9 N1 3.1705 -0.5172 1.2716 N.am 1 UNK -0.2371 10 N2 -2.9428 -1.4006 -1.2882 N.am 1 UNK -0.1693 11 C -4.8119 0.6552 1.1803 C.3 1 UNK 0.0246 12 C1 -5.7673 1.7805 0.7691 C.3 1 UNK -0.0345 13 C2 -3.8662 1.1097 2.2972 C.3 1 UNK -0.0345 14 C3 -5.0318 3.0762 0.4264 C.3 1 UNK -0.0514 15 C4 -3.1340 2.4064 1.9520 C.3 1 UNK -0.0514 16 C5 -4.1060 3.5140 1.5571 C.3 1 UNK -0.0529 17 C6 4.4237 1.2773 0.0971 C.3 1 UNK 0.0675 18 C7 3.0739 1.7684 -0.4015 C.ar 1 UNK -0.0206 19 C8 4.3556 -0.1712 0.6063 C.2 1 UNK 0.2320 20 C9 1.8906 1.2241 0.1138 C.ar 1 UNK 0.0449 21 C10 4.8548 2.1544 1.2903 C.3 1 UNK -0.0474 22 C11 5.5232 1.3475 -0.9866 C.3 1 UNK -0.0474 23 C12 3.1798 -1.7336 2.0765 C.3 1 UNK 0.0266 24 C13 1.9363 0.1290 1.1057 C.2 1 UNK 0.2533 25 C14 -3.6642 -1.1551 -0.0768 C.2 1 UNK 0.3191 26 C15 2.9613 2.8251 -1.3243 C.ar 1 UNK -0.0534 27 C16 2.9541 -2.9910 1.2406 C.3 1 UNK -0.0113 28 C17 0.6372 1.7043 -0.2981 C.ar 1 UNK -0.0075 29 C18 1.6445 -2.9724 0.4911 C.ar 1 UNK -0.0458 30 C19 1.7146 3.3006 -1.7375 C.ar 1 UNK -0.0196 31 C20 0.5523 2.7383 -1.2260 C.ar 1 UNK 0.1208 32 C21 -0.7773 -2.9359 -0.8931 C.ar 1 UNK 0.1086 33 C22 0.4934 -3.4896 1.0855 C.ar 1 UNK -0.0567 34 C23 1.5845 -2.4368 -0.7955 C.ar 1 UNK -0.0567 35 C24 -0.7174 -3.4714 0.3934 C.ar 1 UNK -0.0348 36 C25 0.3737 -2.4186 -1.4877 C.ar 1 UNK -0.0348 37 C26 -0.6736 4.2491 -2.5937 C.3 1 UNK 0.0788 38 H -3.8461 0.7885 -0.6824 H 1 UNK 0.1506 39 H1 -2.8095 -0.6399 -1.8988 H 1 UNK 0.1781 40 H2 -5.4037 -0.1500 1.5628 H 1 UNK 0.0499 41 H3 -6.4408 1.9718 1.5783 H 1 UNK 0.0283 42 H4 -6.2885 1.4603 -0.1088 H 1 UNK 0.0283 43 H5 -3.1415 0.3411 2.4673 H 1 UNK 0.0283 44 H6 -4.4576 1.2925 3.1700 H 1 UNK 0.0283 45 H7 -5.7519 3.8475 0.2492 H 1 UNK 0.0266 46 H8 -4.4357 2.9016 -0.4448 H 1 UNK 0.0266 47 H9 -2.4679 2.2218 1.1352 H 1 UNK 0.0266 48 H10 -2.5963 2.7275 2.8196 H 1 UNK 0.0266 49 H11 -4.6986 3.7752 2.4089 H 1 UNK 0.0265 50 H12 -3.5353 4.3520 1.2151 H 1 UNK 0.0265 51 H13 4.1030 2.1166 2.0507 H 1 UNK 0.0243 52 H14 4.9804 3.1653 0.9629 H 1 UNK 0.0243 53 H15 5.7801 1.7898 1.6851 H 1 UNK 0.0243 54 H16 5.2390 0.7433 -1.8227 H 1 UNK 0.0243 55 H17 6.4458 0.9861 -0.5826 H 1 UNK 0.0243 56 H18 5.6461 2.3617 -1.3048 H 1 UNK 0.0243 57 H19 2.4036 -1.6655 2.8099 H 1 UNK 0.0473 58 H20 4.1451 -1.8148 2.5308 H 1 UNK 0.0473 59 H21 3.8180 3.2578 -1.7037 H 1 UNK 0.0622 60 H22 2.9623 -3.8398 1.8921 H 1 UNK 0.0329 61 H23 3.7384 -3.0380 0.5143 H 1 UNK 0.0329 62 H24 -0.2247 1.2889 0.0887 H 1 UNK 0.0662 63 H25 1.6572 4.0699 -2.4230 H 1 UNK 0.0654 64 H26 0.5377 -3.8857 2.0374 H 1 UNK 0.0621 65 H27 2.4360 -2.0540 -1.2352 H 1 UNK 0.0621 66 H28 -1.5689 -3.8541 0.8332 H 1 UNK 0.0637 67 H29 0.3294 -2.0225 -2.4396 H 1 UNK 0.0637 68 H30 -1.6850 4.5086 -2.8274 H 1 UNK 0.0660 69 H31 -0.1728 3.9290 -3.4834 H 1 UNK 0.0660 70 H32 -0.1709 5.1025 -2.1889 H 1 UNK 0.0660 @BOND 1 1 6 2 2 1 7 2 3 1 10 1 4 1 32 1 5 2 19 2 6 3 24 2 7 4 25 2 8 5 31 1 9 5 37 1 10 8 11 1 11 8 25 am 12 9 19 am 13 9 23 1 14 9 24 am 15 10 25 am 16 11 12 1 17 11 13 1 18 12 14 1 19 13 15 1 20 14 16 1 21 15 16 1 22 17 18 1 23 17 19 1 24 17 21 1 25 17 22 1 26 18 20 ar 27 18 26 ar 28 20 24 1 29 20 28 ar 30 23 27 1 31 26 30 ar 32 27 29 1 33 28 31 ar 34 29 33 ar 35 29 34 ar 36 30 31 ar 37 32 35 ar 38 32 36 ar 39 33 35 ar 40 34 36 ar 41 8 38 1 42 10 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 21 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 23 58 1 62 26 59 1 63 27 60 1 64 27 61 1 65 28 62 1 66 30 63 1 67 33 64 1 68 34 65 1 69 35 66 1 70 36 67 1 71 37 68 1 72 37 69 1 73 37 70 1 @MOLECULE FDBD01096 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0577 2.9656 0.1292 O.2 1 UNK -0.2756 2 O1 1.7340 1.8697 -1.6284 O.co2 1 UNK -0.5495 3 O2 2.1698 3.0417 0.2638 O.co2 1 UNK -0.5495 4 N -1.9440 0.8427 -0.0867 N.am 1 UNK -0.3009 5 C -3.9774 0.0177 -0.9692 C.3 1 UNK -0.0210 6 C1 -2.9972 -1.1533 -0.7874 C.3 1 UNK -0.0210 7 C2 -3.0381 1.2247 -0.9725 C.3 1 UNK 0.0178 8 C3 -1.9691 -0.5912 0.1979 C.3 1 UNK 0.0178 9 C4 -5.0132 0.1190 0.1602 C.3 1 UNK -0.0485 10 C5 -3.6503 -2.4625 -0.3549 C.3 1 UNK -0.0485 11 C6 -5.6984 -1.2163 0.4228 C.3 1 UNK -0.0527 12 C7 -4.6782 -2.2977 0.7601 C.3 1 UNK -0.0527 13 C8 -1.0316 1.7632 0.3964 C.2 1 UNK 0.2162 14 C9 0.0415 1.2044 1.2959 C.3 1 UNK 0.0324 15 C10 1.2521 0.7907 0.4584 C.3 1 UNK 0.0108 16 C11 2.3525 0.2076 1.3692 C.3 1 UNK -0.0193 17 C12 1.7761 2.0172 -0.2794 C.2 1 UNK 0.0456 18 C13 3.3647 -0.6281 0.6203 C.ar 1 UNK -0.0467 19 C14 3.1437 -1.9873 0.4704 C.ar 1 UNK -0.0586 20 C15 4.4939 -0.0187 0.0986 C.ar 1 UNK -0.0586 21 C16 4.0781 -2.7587 -0.2206 C.ar 1 UNK -0.0615 22 C17 5.4283 -0.7900 -0.5924 C.ar 1 UNK -0.0615 23 C18 5.2204 -2.1601 -0.7519 C.ar 1 UNK -0.0617 24 H -4.5752 -0.0794 -1.8513 H 1 UNK 0.0319 25 H1 -2.5486 -1.4614 -1.7087 H 1 UNK 0.0319 26 H2 -2.6746 1.4176 -1.9602 H 1 UNK 0.0467 27 H3 -3.5272 2.1201 -0.6500 H 1 UNK 0.0467 28 H4 -2.2732 -0.7721 1.2077 H 1 UNK 0.0467 29 H5 -1.0070 -1.0468 0.0898 H 1 UNK 0.0467 30 H6 -5.7544 0.8404 -0.1137 H 1 UNK 0.0269 31 H7 -4.5025 0.4115 1.0538 H 1 UNK 0.0269 32 H8 -2.8834 -3.1250 -0.0117 H 1 UNK 0.0269 33 H9 -4.1722 -2.8470 -1.2062 H 1 UNK 0.0269 34 H10 -6.2418 -1.5085 -0.4514 H 1 UNK 0.0265 35 H11 -6.3607 -1.1013 1.2553 H 1 UNK 0.0265 36 H12 -4.1716 -2.0284 1.6633 H 1 UNK 0.0265 37 H13 -5.1982 -3.2254 0.8777 H 1 UNK 0.0265 38 H14 -0.3396 0.3506 1.8162 H 1 UNK 0.0365 39 H15 0.3376 1.9525 2.0013 H 1 UNK 0.0365 40 H16 0.9660 0.0387 -0.2469 H 1 UNK 0.0368 41 H17 1.8885 -0.4060 2.1129 H 1 UNK 0.0319 42 H18 2.8788 1.0334 1.8004 H 1 UNK 0.0319 43 H19 2.2967 -2.4246 0.8658 H 1 UNK 0.0620 44 H20 4.6423 0.9953 0.2199 H 1 UNK 0.0620 45 H21 3.9242 -3.7723 -0.3387 H 1 UNK 0.0618 46 H22 6.2734 -0.3471 -0.9856 H 1 UNK 0.0618 47 H23 5.9118 -2.7308 -1.2630 H 1 UNK 0.0618 @BOND 1 1 13 2 2 2 17 ar 3 3 17 ar 4 4 7 1 5 4 8 1 6 4 13 am 7 5 6 1 8 5 7 1 9 5 9 1 10 6 8 1 11 6 10 1 12 9 11 1 13 10 12 1 14 11 12 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 1 20 18 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 23 ar 26 5 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 22 46 1 49 23 47 1 @MOLECULE FDBD01097 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1665 -0.1685 -1.3737 O.2 1 UNK -0.2750 2 O1 -6.2386 -0.4678 0.8389 O.3 1 UNK -0.3932 3 N -0.0849 -2.5522 0.0441 N.4 1 UNK 0.2390 4 N1 5.2208 0.2468 0.1413 N.4 1 UNK 0.2296 5 N2 -3.6337 0.6573 0.7521 N.am 1 UNK -0.3099 6 C 0.9972 -1.5910 -0.3109 C.3 1 UNK 0.0014 7 C1 0.6436 -0.1158 0.0453 C.2 1 UNK -0.0216 8 C2 2.3514 -2.0721 0.3310 C.3 1 UNK 0.0025 9 C3 -1.7250 -0.7535 0.4365 C.3 1 UNK 0.0939 10 C4 -1.4021 -2.0286 -0.3463 C.3 1 UNK -0.0167 11 C5 3.3948 -1.0173 0.2291 C.3 1 UNK 0.0130 12 C6 1.7323 0.8850 -0.0169 C.3 1 UNK -0.0063 13 C7 3.0149 0.3317 0.0743 C.3 1 UNK 0.0165 14 C8 -0.5997 0.2345 0.4184 C.2 1 UNK -0.0625 15 C9 4.1565 1.1143 0.0242 C.3 1 UNK -0.0188 16 C10 0.1160 -3.8676 -0.5727 C.3 1 UNK -0.0425 17 C11 4.7688 -1.0489 0.2687 C.3 1 UNK -0.0298 18 C12 -2.9126 -0.0745 -0.1757 C.2 1 UNK 0.2253 19 C13 1.6439 2.2748 -0.1624 C.3 1 UNK -0.0457 20 C14 4.0861 2.5008 -0.1193 C.3 1 UNK -0.0094 21 C15 2.8030 3.0627 -0.2113 C.3 1 UNK -0.0474 22 C16 -4.8107 1.4238 0.4121 C.3 1 UNK 0.0434 23 C17 -5.9071 0.5134 -0.1370 C.3 1 UNK 0.0623 24 C18 -4.4483 2.5125 -0.5897 C.3 1 UNK -0.0445 25 H -6.9350 -1.0469 0.4916 H 1 UNK 0.2095 26 H1 -0.0489 -2.6665 1.0570 H 1 UNK 0.2037 27 H2 5.7683 0.4949 0.9654 H 1 UNK 0.2016 28 H3 5.7994 0.3160 -0.6959 H 1 UNK 0.2016 29 H4 -3.3301 0.6555 1.6886 H 1 UNK 0.1491 30 H5 1.1099 -1.5862 -1.3749 H 1 UNK 0.0901 31 H6 2.6892 -2.9488 -0.1810 H 1 UNK 0.0328 32 H7 2.1814 -2.2841 1.3659 H 1 UNK 0.0328 33 H8 -1.9091 -1.0565 1.4460 H 1 UNK 0.0490 34 H9 -2.1493 -2.7665 -0.1413 H 1 UNK 0.0825 35 H10 -1.3877 -1.7991 -1.3913 H 1 UNK 0.0825 36 H11 3.2612 -2.0773 0.2880 H 1 UNK 0.0359 37 H12 0.8439 1.4808 -0.0415 H 1 UNK 0.0352 38 H13 1.9463 0.3102 0.0233 H 1 UNK 0.0366 39 H14 -0.7835 1.2102 0.6998 H 1 UNK 0.0583 40 H15 4.6402 2.0648 -0.0624 H 1 UNK 0.0853 41 H16 0.0820 -3.7710 -1.6378 H 1 UNK 0.0778 42 H17 -0.6561 -4.5344 -0.2502 H 1 UNK 0.0778 43 H18 1.0687 -4.2570 -0.2801 H 1 UNK 0.0778 44 H19 5.0973 -1.4597 1.2005 H 1 UNK 0.0817 45 H20 5.1529 -1.6596 -0.5215 H 1 UNK 0.0817 46 H21 1.0651 2.6328 0.6633 H 1 UNK 0.0271 47 H22 1.2362 2.3873 -1.1453 H 1 UNK 0.0271 48 H23 4.6184 2.7616 -1.0101 H 1 UNK 0.0320 49 H24 4.5017 2.8974 0.7834 H 1 UNK 0.0320 50 H25 2.7238 3.7632 0.5937 H 1 UNK 0.0267 51 H26 2.7871 3.4256 -1.2178 H 1 UNK 0.0267 52 H27 -5.1894 1.8901 1.2976 H 1 UNK 0.0518 53 H28 -6.7744 1.0968 -0.3658 H 1 UNK 0.0575 54 H29 -5.5590 0.0303 -1.0260 H 1 UNK 0.0575 55 H30 -4.0672 2.0629 -1.4827 H 1 UNK 0.0248 56 H31 -3.7027 3.1528 -0.1665 H 1 UNK 0.0248 57 H32 -5.3204 3.0866 -0.8236 H 1 UNK 0.0248 @BOND 1 1 18 2 2 2 23 1 3 3 6 1 4 3 10 1 5 3 16 1 6 4 15 1 7 4 17 1 8 5 18 am 9 5 22 1 10 6 7 1 11 6 8 1 12 7 12 1 13 7 14 2 14 8 11 1 15 9 10 1 16 9 14 1 17 9 18 1 18 11 13 1 19 11 17 1 20 12 13 1 21 12 19 1 22 13 15 1 23 15 20 1 24 19 21 1 25 20 21 1 26 22 23 1 27 22 24 1 28 2 25 1 29 3 26 1 30 4 27 1 31 4 28 1 32 5 29 1 33 6 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 24 55 1 59 24 56 1 60 24 57 1 @MOLECULE FDBD01098 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7400 -0.1413 -2.7242 Cl 1 UNK -0.0816 2 S 1.9410 -1.5807 0.2677 S.2 1 UNK -0.0475 3 O -11.4327 -1.4393 0.5753 O.3 1 UNK -0.3898 4 O1 4.8907 -2.1261 0.1851 O.2 1 UNK -0.2692 5 N -7.9370 -0.7641 -0.3783 N.4 1 UNK 0.2391 6 N1 -5.2361 0.1302 -0.1230 N.pl3 1 UNK -0.3049 7 N2 -3.7481 2.0068 -0.1943 N.ar 1 UNK -0.2175 8 N3 -1.3702 1.6695 0.0024 N.ar 1 UNK -0.2174 9 N4 -0.5039 -0.5325 0.2677 N.pl3 1 UNK -0.2785 10 N5 1.3474 0.9312 0.1244 N.ar 1 UNK -0.2322 11 N6 5.5775 0.0920 0.0598 N.am 1 UNK -0.2796 12 C -6.8236 -1.6475 -0.7455 C.3 1 UNK -0.0156 13 C1 -7.5427 0.0955 0.7448 C.3 1 UNK -0.0156 14 C2 -5.5937 -0.8381 -1.1641 C.3 1 UNK 0.0538 15 C3 -6.3376 0.9635 0.3751 C.3 1 UNK 0.0538 16 C4 -9.1218 -1.5484 -0.0324 C.3 1 UNK -0.0081 17 C5 -3.9412 0.6591 -0.0822 C.ar 1 UNK 0.1269 18 C6 -10.3022 -0.6364 0.2616 C.3 1 UNK 0.0841 19 C7 -2.8648 -0.2159 0.0744 C.ar 1 UNK 0.0185 20 C8 -1.6044 0.3451 0.1095 C.ar 1 UNK 0.1296 21 C9 -2.4710 2.4311 -0.1449 C.ar 1 UNK 0.1301 22 C10 -2.2524 3.9011 -0.2666 C.3 1 UNK -0.0045 23 C11 0.8349 -0.2729 0.2149 C.ar 1 UNK 0.1641 24 C12 3.2312 -0.4560 0.1595 C.ar 1 UNK 0.0953 25 C13 6.9875 -0.0402 -0.0050 C.ar 1 UNK 0.0551 26 C14 2.7240 0.8248 0.0931 C.ar 1 UNK 0.0491 27 C15 7.7118 -0.0527 1.1771 C.ar 1 UNK -0.0278 28 C16 4.5808 -0.9105 0.1506 C.2 1 UNK 0.2565 29 C17 7.6164 -0.1538 -1.2348 C.ar 1 UNK 0.0624 30 C18 9.0997 -0.1821 1.1278 C.ar 1 UNK -0.0570 31 C19 7.0499 0.0689 2.5118 C.3 1 UNK -0.0379 32 C20 9.0043 -0.2832 -1.2842 C.ar 1 UNK -0.0416 33 C21 9.7460 -0.2973 -0.1030 C.ar 1 UNK -0.0600 34 H -12.1929 -0.8674 0.7649 H 1 UNK 0.2096 35 H1 -8.1680 -0.1754 -1.1786 H 1 UNK 0.2035 36 H2 -0.7406 -1.4721 0.4422 H 1 UNK 0.1555 37 H3 5.2414 1.0171 0.0386 H 1 UNK 0.1552 38 H4 -7.1261 -2.2707 -1.5610 H 1 UNK 0.0830 39 H5 -6.5659 -2.2418 0.1061 H 1 UNK 0.0830 40 H6 -7.2873 -0.5189 1.5827 H 1 UNK 0.0830 41 H7 -8.3636 0.7377 0.9869 H 1 UNK 0.0830 42 H8 -4.7714 -1.5041 -1.3227 H 1 UNK 0.0517 43 H9 -5.8192 -0.3083 -2.0660 H 1 UNK 0.0517 44 H10 -6.6248 1.6588 -0.3858 H 1 UNK 0.0517 45 H11 -6.0077 1.4869 1.2481 H 1 UNK 0.0517 46 H12 -8.9108 -2.1403 0.8337 H 1 UNK 0.0837 47 H13 -9.3714 -2.1784 -0.8604 H 1 UNK 0.0837 48 H14 -10.0694 -0.0027 1.0917 H 1 UNK 0.0610 49 H15 -10.5136 -0.0276 -0.5926 H 1 UNK 0.0610 50 H16 -3.0050 -1.2347 0.1599 H 1 UNK 0.0686 51 H17 -3.1956 4.3939 -0.3779 H 1 UNK 0.0308 52 H18 -1.6422 4.1013 -1.1224 H 1 UNK 0.0308 53 H19 -1.7626 4.2629 0.6132 H 1 UNK 0.0308 54 H20 3.3358 1.6531 0.0242 H 1 UNK 0.0843 55 H21 9.6484 -0.1926 2.0018 H 1 UNK 0.0621 56 H22 5.9921 0.1597 2.3784 H 1 UNK 0.0278 57 H23 7.4215 0.9361 3.0165 H 1 UNK 0.0278 58 H24 7.2623 -0.8021 3.0959 H 1 UNK 0.0278 59 H25 9.4825 -0.3685 -2.1948 H 1 UNK 0.0633 60 H26 10.7729 -0.3930 -0.1396 H 1 UNK 0.0618 @BOND 1 1 29 1 2 2 23 ar 3 2 24 ar 4 3 18 1 5 4 28 2 6 5 12 1 7 5 13 1 8 5 16 1 9 6 14 1 10 6 15 1 11 6 17 1 12 7 17 ar 13 7 21 ar 14 8 20 ar 15 8 21 ar 16 9 20 1 17 9 23 1 18 10 23 ar 19 10 26 ar 20 11 25 1 21 11 28 am 22 12 14 1 23 13 15 1 24 16 18 1 25 17 19 ar 26 19 20 ar 27 21 22 1 28 24 26 ar 29 24 28 1 30 25 27 ar 31 25 29 ar 32 27 30 ar 33 27 31 1 34 29 32 ar 35 30 33 ar 36 32 33 ar 37 3 34 1 38 5 35 1 39 9 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 22 51 1 55 22 52 1 56 22 53 1 57 26 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 62 32 59 1 63 33 60 1 @MOLECULE FDBD01099 46 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7067 -1.9155 1.4817 O.2 1 UNK -0.2696 2 N 1.9745 -0.4240 -0.2769 N.am 1 UNK -0.3078 3 N1 1.7202 -3.7665 -0.8010 N.4 1 UNK 0.2273 4 N2 -5.0639 -1.0307 0.6996 N.4 1 UNK 0.2185 5 C -0.5317 -2.8402 -0.2846 C.3 1 UNK -0.0009 6 C1 0.9124 -2.5511 -0.7207 C.3 1 UNK 0.0532 7 C2 2.6072 0.6383 0.4716 C.3 1 UNK 0.0244 8 C3 -1.4076 -1.5851 -0.2116 C.3 1 UNK -0.0427 9 C4 2.2813 2.0154 -0.1274 C.3 1 UNK -0.0094 10 C5 -2.8436 -1.9342 0.1891 C.3 1 UNK -0.0124 11 C6 1.5731 -1.6233 0.2950 C.2 1 UNK 0.2614 12 C7 4.1150 0.4104 0.5106 C.3 1 UNK -0.0463 13 C8 0.7983 2.2938 -0.1935 C.ar 1 UNK -0.0456 14 C9 -3.7073 -0.6788 0.2978 C.3 1 UNK -0.0354 15 C10 0.0891 1.9284 -1.3264 C.ar 1 UNK -0.0585 16 C11 0.1745 2.9089 0.8801 C.ar 1 UNK -0.0585 17 C12 -1.2805 2.1851 -1.3875 C.ar 1 UNK -0.0615 18 C13 -1.1951 3.1655 0.8189 C.ar 1 UNK -0.0615 19 C14 -1.9226 2.8037 -0.3149 C.ar 1 UNK -0.0617 20 H 1.8206 -0.2903 -1.2401 H 1 UNK 0.1492 21 H1 1.3024 -4.4086 -1.4745 H 1 UNK 0.2002 22 H2 1.7565 -4.2118 0.1159 H 1 UNK 0.2002 23 H3 2.6654 -3.5273 -1.1005 H 1 UNK 0.2002 24 H4 -5.6286 -0.1841 0.7681 H 1 UNK 0.1994 25 H5 -5.0397 -1.4975 1.6062 H 1 UNK 0.1994 26 H6 -5.4725 -1.6567 0.0056 H 1 UNK 0.1994 27 H7 -0.5091 -3.2949 0.6837 H 1 UNK 0.0325 28 H8 -0.9622 -3.4836 -1.0233 H 1 UNK 0.0325 29 H9 0.8631 -2.1041 -1.6916 H 1 UNK 0.0948 30 H10 2.2238 0.6250 1.4704 H 1 UNK 0.0499 31 H11 -1.4184 -1.1108 -1.1707 H 1 UNK 0.0269 32 H12 -0.9992 -0.9296 0.5290 H 1 UNK 0.0269 33 H13 2.6811 2.0593 -1.1189 H 1 UNK 0.0331 34 H14 2.7176 2.7541 0.5120 H 1 UNK 0.0331 35 H15 -2.8305 -2.4320 1.1362 H 1 UNK 0.0317 36 H16 -3.2611 -2.5686 -0.5647 H 1 UNK 0.0317 37 H17 4.5035 0.4228 -0.4863 H 1 UNK 0.0248 38 H18 4.3209 -0.5377 0.9618 H 1 UNK 0.0248 39 H19 4.5783 1.1862 1.0836 H 1 UNK 0.0248 40 H20 -3.2829 -0.0205 1.0268 H 1 UNK 0.0813 41 H21 -3.7413 -0.1962 -0.6566 H 1 UNK 0.0813 42 H22 0.5694 1.4709 -2.1170 H 1 UNK 0.0620 43 H23 0.7177 3.1744 1.7164 H 1 UNK 0.0620 44 H24 -1.8188 1.9173 -2.2263 H 1 UNK 0.0618 45 H25 -1.6703 3.6231 1.6125 H 1 UNK 0.0618 46 H26 -2.9359 2.9937 -0.3601 H 1 UNK 0.0618 @BOND 1 1 11 2 2 2 7 1 3 2 11 am 4 3 6 1 5 4 14 1 6 5 6 1 7 5 8 1 8 6 11 1 9 7 9 1 10 7 12 1 11 8 10 1 12 9 13 1 13 10 14 1 14 13 15 ar 15 13 16 ar 16 15 17 ar 17 16 18 ar 18 17 19 ar 19 18 19 ar 20 2 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 6 29 1 30 7 30 1 31 8 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 12 37 1 38 12 38 1 39 12 39 1 40 14 40 1 41 14 41 1 42 15 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 19 46 1 @MOLECULE FDBD01100 84 88 0 0 0 SMALL USER_CHARGES @ATOM 1 S 5.2256 2.1028 0.3275 S.3 1 UNK -0.1457 2 O 4.4478 -0.8948 -0.2068 O.3 1 UNK -0.4602 3 O1 8.1767 -3.7274 0.8826 O.3 1 UNK -0.3907 4 O2 2.6808 -4.9961 -1.0684 O.2 1 UNK -0.2971 5 O3 5.0647 -0.2537 -2.2885 O.2 1 UNK -0.2499 6 N 1.8904 4.9225 -0.3570 N.4 1 UNK 0.2374 7 C 5.8136 -5.6062 0.5826 C.3 1 UNK -0.0138 8 C1 4.8463 -4.6152 -0.0995 C.3 1 UNK 0.0324 9 C2 4.5834 -3.2225 0.5199 C.3 1 UNK 0.0176 10 C3 7.0994 -5.6491 -0.2734 C.3 1 UNK -0.0107 11 C4 5.4086 -3.0058 1.8062 C.3 1 UNK -0.0344 12 C5 6.1523 -5.3295 2.0668 C.3 1 UNK -0.0461 13 C6 5.1143 -6.9847 0.5064 C.3 1 UNK -0.0397 14 C7 4.9920 -2.1806 -0.5422 C.3 1 UNK 0.1102 15 C8 5.2666 -4.2442 2.7013 C.3 1 UNK -0.0493 16 C9 3.7258 -5.4510 -0.6333 C.2 1 UNK 0.1376 17 C10 7.8328 -4.2911 -0.3871 C.3 1 UNK 0.0672 18 C11 4.0014 -6.9189 -0.5607 C.3 1 UNK 0.0067 19 C12 7.2456 -3.2476 -1.3724 C.3 1 UNK 0.0152 20 C13 6.5319 -2.0763 -0.6547 C.3 1 UNK -0.0039 21 C14 3.0830 -3.0761 0.8543 C.3 1 UNK -0.0553 22 C15 8.0773 -6.7109 0.2673 C.3 1 UNK -0.0595 23 C16 4.9868 -1.7295 2.5607 C.3 1 UNK -0.0618 24 C17 6.3543 -3.8944 -2.4525 C.3 1 UNK -0.0536 25 C18 8.4123 -2.6526 -2.1103 C.2 1 UNK -0.0826 26 C19 4.5786 -0.0037 -1.1962 C.2 1 UNK 0.3173 27 C20 9.3535 -1.9307 -1.4961 C.2 1 UNK -0.1020 28 C21 3.1924 5.5372 -0.6624 C.3 1 UNK -0.0197 29 C22 2.0015 4.5468 1.0616 C.3 1 UNK -0.0197 30 C23 4.3539 3.6689 0.6238 C.3 1 UNK 0.0159 31 C24 4.0725 1.3701 -0.8720 C.3 1 UNK 0.0913 32 C25 4.2725 4.4330 -0.7174 C.3 1 UNK 0.0024 33 C26 2.9549 3.3372 1.1915 C.3 1 UNK 0.0024 34 C27 3.4595 6.4376 0.5604 C.3 1 UNK -0.0045 35 C28 2.6666 5.7789 1.7074 C.3 1 UNK -0.0045 36 C29 1.5236 3.8101 -1.2499 C.3 1 UNK -0.0426 37 H 8.5374 -4.4207 1.4571 H 1 UNK 0.2098 38 H1 1.1171 5.5673 -0.5203 H 1 UNK 0.2036 39 H2 5.3338 -4.1144 -0.9097 H 1 UNK 0.0389 40 H3 6.7718 -5.9058 -1.2592 H 1 UNK 0.0329 41 H4 6.4343 -2.8698 1.5336 H 1 UNK 0.0305 42 H5 7.1729 -5.0141 2.1291 H 1 UNK 0.0271 43 H6 5.9768 -6.2368 2.6062 H 1 UNK 0.0271 44 H7 4.6869 -7.2243 1.4576 H 1 UNK 0.0275 45 H8 5.8258 -7.7395 0.2439 H 1 UNK 0.0275 46 H9 4.6017 -2.5001 -1.4858 H 1 UNK 0.0740 47 H10 4.2468 -4.5668 2.7307 H 1 UNK 0.0268 48 H11 5.5625 -4.0360 3.7083 H 1 UNK 0.0268 49 H12 8.7444 -4.5730 -0.8713 H 1 UNK 0.0604 50 H13 3.1334 -7.4625 -0.2510 H 1 UNK 0.0342 51 H14 4.2776 -7.3527 -1.4990 H 1 UNK 0.0342 52 H15 6.9280 -2.0112 0.3371 H 1 UNK 0.0310 53 H16 6.7170 -1.2139 -1.2604 H 1 UNK 0.0310 54 H17 2.8093 -3.8022 1.5910 H 1 UNK 0.0237 55 H18 2.5034 -3.2310 -0.0317 H 1 UNK 0.0237 56 H19 2.8967 -2.0937 1.2352 H 1 UNK 0.0237 57 H20 8.3927 -6.4366 1.2523 H 1 UNK 0.0233 58 H21 8.9299 -6.7713 -0.3764 H 1 UNK 0.0233 59 H22 7.5881 -7.6619 0.3014 H 1 UNK 0.0233 60 H23 3.9624 -1.8131 2.8581 H 1 UNK 0.0233 61 H24 5.1039 -0.8810 1.9195 H 1 UNK 0.0233 62 H25 5.6013 -1.6085 3.4282 H 1 UNK 0.0233 63 H26 5.4988 -4.3398 -1.9892 H 1 UNK 0.0239 64 H27 6.9112 -4.6467 -2.9710 H 1 UNK 0.0239 65 H28 6.0346 -3.1454 -3.1466 H 1 UNK 0.0239 66 H29 8.4888 -2.8074 -3.1278 H 1 UNK 0.0573 67 H30 9.2949 -1.7646 -0.4792 H 1 UNK 0.0532 68 H31 10.1393 -1.5390 -2.0384 H 1 UNK 0.0532 69 H32 3.2045 6.0656 -1.5927 H 1 UNK 0.0851 70 H33 1.0640 4.2849 1.5059 H 1 UNK 0.0851 71 H34 4.8632 4.2896 1.3311 H 1 UNK 0.0416 72 H35 4.0394 1.9669 -1.7595 H 1 UNK 0.0490 73 H36 3.0835 1.3232 -0.4664 H 1 UNK 0.0490 74 H37 5.2218 4.8823 -0.9221 H 1 UNK 0.0330 75 H38 4.0112 3.7394 -1.4891 H 1 UNK 0.0330 76 H39 2.5454 2.5096 0.6508 H 1 UNK 0.0330 77 H40 3.0574 3.0946 2.2286 H 1 UNK 0.0330 78 H41 3.1087 7.4324 0.3811 H 1 UNK 0.0322 79 H42 4.5027 6.5212 0.7833 H 1 UNK 0.0322 80 H43 3.3228 5.4827 2.4990 H 1 UNK 0.0322 81 H44 1.9513 6.4456 2.1419 H 1 UNK 0.0322 82 H45 2.2630 3.0397 -1.1822 H 1 UNK 0.0778 83 H46 1.4694 4.1648 -2.2579 H 1 UNK 0.0778 84 H47 0.5719 3.4176 -0.9583 H 1 UNK 0.0778 @BOND 1 30 1 1 2 1 31 1 3 26 2 1 4 16 4 2 5 26 5 2 6 6 36 1 7 8 7 1 8 7 10 1 9 7 12 1 10 7 13 1 11 9 8 1 12 8 16 1 13 9 11 1 14 14 9 1 15 9 21 1 16 17 10 1 17 10 22 1 18 11 15 1 19 11 23 1 20 15 12 1 21 18 13 1 22 2 14 1 23 14 20 1 24 16 18 1 25 17 3 1 26 19 17 1 27 20 19 1 28 19 24 1 29 19 25 1 30 25 27 2 31 31 26 1 32 28 6 1 33 32 28 1 34 28 34 1 35 6 29 1 36 29 33 1 37 29 35 1 38 30 32 1 39 30 33 1 40 34 35 1 41 3 37 1 42 6 38 1 43 8 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 17 49 1 54 18 50 1 55 18 51 1 56 20 52 1 57 20 53 1 58 21 54 1 59 21 55 1 60 21 56 1 61 22 57 1 62 22 58 1 63 22 59 1 64 23 60 1 65 23 61 1 66 23 62 1 67 24 63 1 68 24 64 1 69 24 65 1 70 25 66 1 71 27 67 1 72 27 68 1 73 28 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C6 -3.3217 -2.3134 0.0653 C.ar 1 UNK 0.0411 19 C7 -3.7158 -0.9686 -0.0453 C.ar 1 UNK -0.0386 20 C8 -6.2639 2.7492 -0.9615 C.ar 1 UNK -0.0148 21 C9 -6.3382 1.3862 -1.3354 C.ar 1 UNK -0.0154 22 C10 -4.2225 -3.3553 -0.2091 C.ar 1 UNK 0.0760 23 C11 -5.9159 -1.6766 -0.7055 C.ar 1 UNK -0.0490 24 C12 -2.0385 -2.6960 0.4460 C.ar 1 UNK 0.1339 25 C13 1.5374 4.4024 -0.7468 C.3 1 UNK 0.0547 26 C14 -5.5163 -3.0116 -0.5934 C.ar 1 UNK -0.0349 27 C15 0.3243 -1.6703 0.6153 C.ar 1 UNK 0.0340 28 C16 -2.5843 -4.8854 0.2717 C.ar 1 UNK 0.1187 29 C17 1.0863 -0.8975 1.4915 C.ar 1 UNK -0.0186 30 C18 0.9511 -2.4138 -0.3846 C.ar 1 UNK -0.0370 31 C19 3.1023 -1.6118 0.3679 C.ar 1 UNK 0.1393 32 C20 2.4754 -0.8684 1.3678 C.ar 1 UNK 0.0843 33 C21 2.3401 -2.3845 -0.5083 C.ar 1 UNK -0.0167 34 C22 4.9728 -1.1408 -1.0233 C.3 1 UNK 0.1148 35 C23 6.3305 -0.5423 -0.8011 C.ar 1 UNK -0.0077 36 C24 6.4548 0.8158 -0.5079 C.ar 1 UNK -0.0201 37 C25 7.4688 -1.3439 -0.8882 C.ar 1 UNK -0.0552 38 C26 7.7172 1.3721 -0.3017 C.ar 1 UNK 0.1238 39 C27 8.7312 -0.7877 -0.6821 C.ar 1 UNK -0.0587 40 C28 8.8553 0.5704 -0.3889 C.ar 1 UNK -0.0264 41 H -3.7675 4.6371 -0.8217 H 1 UNK 0.2018 42 H1 -3.4663 5.4931 0.5824 H 1 UNK 0.2018 43 H2 -1.4582 -0.8686 1.1001 H 1 UNK 0.1536 44 H3 -2.5430 2.8037 -0.0213 H 1 UNK 0.0830 45 H4 -2.2567 3.6886 1.4709 H 1 UNK 0.0830 46 H5 -1.3352 4.5192 -1.2580 H 1 UNK 0.0553 47 H6 -1.0642 5.3967 0.2437 H 1 UNK 0.0553 48 H7 -5.5349 4.6731 0.9449 H 1 UNK 0.0897 49 H8 -4.4528 3.5395 1.7643 H 1 UNK 0.0897 50 H9 -3.0415 -0.2148 0.1598 H 1 UNK 0.0632 51 H10 -6.8140 3.5302 -1.3519 H 1 UNK 0.0654 52 H11 -6.9533 0.9727 -2.0535 H 1 UNK 0.0655 53 H12 -6.8810 -1.4500 -0.9923 H 1 UNK 0.0625 54 H13 2.4780 3.9071 -0.6253 H 1 UNK 0.0464 55 H14 1.5982 5.3889 -0.3368 H 1 UNK 0.0464 56 H15 1.2980 4.4630 -1.7879 H 1 UNK 0.0464 57 H16 -6.1960 -3.7601 -0.8003 H 1 UNK 0.0639 58 H17 -2.3076 -5.8766 0.3492 H 1 UNK 0.1048 59 H18 0.6224 -0.3473 2.2312 H 1 UNK 0.0652 60 H19 0.3872 -2.9855 -1.0328 H 1 UNK 0.0637 61 H20 2.8039 -2.9345 -1.2481 H 1 UNK 0.0655 62 H21 4.3166 -0.3999 -1.4299 H 1 UNK 0.0748 63 H22 5.0469 -1.9593 -1.7085 H 1 UNK 0.0748 64 H23 5.6128 1.4090 -0.4435 H 1 UNK 0.0650 65 H24 7.3769 -2.3486 -1.1052 H 1 UNK 0.0621 66 H25 9.5733 -1.3808 -0.7465 H 1 UNK 0.0619 67 H26 9.7893 0.9821 -0.2365 H 1 UNK 0.0646 @BOND 1 1 32 1 2 2 5 2 3 2 6 2 4 2 13 1 5 2 25 1 6 3 38 1 7 4 15 ar 8 4 17 ar 9 7 31 1 10 7 34 1 11 8 12 1 12 8 14 1 13 9 24 1 14 9 27 1 15 10 22 ar 16 10 28 ar 17 11 24 ar 18 11 28 ar 19 12 13 1 20 14 15 1 21 15 20 ar 22 16 17 1 23 16 19 ar 24 16 23 ar 25 17 21 ar 26 18 19 ar 27 18 22 ar 28 18 24 ar 29 20 21 ar 30 22 26 ar 31 23 26 ar 32 27 29 ar 33 27 30 ar 34 29 32 ar 35 30 33 ar 36 31 32 ar 37 31 33 ar 38 34 35 1 39 35 36 ar 40 35 37 ar 41 36 38 ar 42 37 39 ar 43 38 40 ar 44 39 40 ar 45 8 41 1 46 8 42 1 47 9 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 19 50 1 55 20 51 1 56 21 52 1 57 23 53 1 58 25 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 33 61 1 66 34 62 1 67 34 63 1 68 36 64 1 69 37 65 1 70 39 66 1 71 40 67 1 @MOLECULE FDBD01102 62 66 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7093 0.6908 -1.1213 O.3 1 UNK -0.3320 2 O1 -3.3446 2.2090 0.5562 O.3 1 UNK -0.3426 3 O2 0.9723 -2.8091 0.2585 O.3 1 UNK -0.3914 4 O3 -4.4980 -1.2681 1.0579 O.2 1 UNK -0.2918 5 O4 -5.2776 -2.4360 -1.2329 O.3 1 UNK -0.3874 6 O5 6.3859 1.1633 -1.7424 O.2 1 UNK -0.2879 7 C -1.3316 -0.7048 0.3962 C.3 1 UNK 0.0121 8 C1 -0.4967 0.5422 0.7627 C.3 1 UNK -0.0268 9 C2 0.9494 0.2210 1.1685 C.3 1 UNK -0.0310 10 C3 -2.6976 -0.0250 0.1113 C.3 1 UNK 0.1640 11 C4 1.6637 -0.4701 -0.0470 C.3 1 UNK 0.0007 12 C5 -2.8255 1.0474 1.1972 C.3 1 UNK 0.0987 13 C6 -1.3999 1.3056 1.7339 C.3 1 UNK -0.0196 14 C7 -0.6553 -1.3777 -0.8134 C.3 1 UNK -0.0177 15 C8 0.8446 -1.6824 -0.5996 C.3 1 UNK 0.0600 16 C9 3.2002 -0.7234 0.2198 C.3 1 UNK 0.0131 17 C10 1.6851 1.5065 1.5886 C.3 1 UNK -0.0458 18 C11 -1.4782 -1.7104 1.5694 C.3 1 UNK -0.0561 19 C12 3.1660 1.2685 1.8555 C.3 1 UNK -0.0302 20 C13 -3.2920 1.9692 -0.8512 C.3 1 UNK 0.1663 21 C14 -3.8521 -0.9818 0.0509 C.2 1 UNK 0.1931 22 C15 3.8115 0.6106 0.6628 C.2 1 UNK -0.0559 23 C16 3.4790 -1.7721 1.3193 C.3 1 UNK -0.0520 24 C17 3.8681 -1.2418 -1.0454 C.2 1 UNK -0.0701 25 C18 -4.1684 -1.5659 -1.3094 C.3 1 UNK 0.1053 26 C19 -2.4458 3.0598 -1.5021 C.3 1 UNK -0.0108 27 C20 -4.7087 1.9927 -1.4122 C.3 1 UNK -0.0108 28 C21 4.8304 1.2114 0.0284 C.2 1 UNK -0.0149 29 C22 4.8810 -0.6473 -1.6831 C.2 1 UNK -0.0180 30 C23 5.4441 0.6180 -1.1772 C.2 1 UNK 0.1787 31 H 1.9121 -3.0055 0.3966 H 1 UNK 0.2098 32 H1 -5.4646 -2.7996 -2.1125 H 1 UNK 0.2100 33 H2 -0.2616 1.1853 -0.0595 H 1 UNK 0.0311 34 H3 0.9590 -0.4417 2.0085 H 1 UNK 0.0308 35 H4 1.6723 0.2181 -0.8663 H 1 UNK 0.0340 36 H5 -3.4658 0.7658 2.0069 H 1 UNK 0.0631 37 H6 -1.1727 2.3511 1.7231 H 1 UNK 0.0294 38 H7 -1.2771 0.9875 2.7481 H 1 UNK 0.0294 39 H8 -0.7504 -0.7276 -1.6579 H 1 UNK 0.0297 40 H9 -1.1460 -2.3168 -0.9622 H 1 UNK 0.0297 41 H10 1.2640 -1.8938 -1.5610 H 1 UNK 0.0596 42 H11 1.2319 1.8856 2.4807 H 1 UNK 0.0271 43 H12 1.6076 2.2048 0.7816 H 1 UNK 0.0271 44 H13 -1.9492 -1.2250 2.3985 H 1 UNK 0.0236 45 H14 -0.5103 -2.0592 1.8632 H 1 UNK 0.0236 46 H15 -2.0762 -2.5402 1.2553 H 1 UNK 0.0236 47 H16 3.2734 0.6338 2.7102 H 1 UNK 0.0310 48 H17 3.6435 2.2089 2.0360 H 1 UNK 0.0310 49 H18 3.0286 -1.4553 2.2367 H 1 UNK 0.0241 50 H19 4.5354 -1.8726 1.4567 H 1 UNK 0.0241 51 H20 3.0662 -2.7147 1.0261 H 1 UNK 0.0241 52 H21 3.5098 -2.1240 -1.4433 H 1 UNK 0.0582 53 H22 -4.3918 -0.7709 -1.9898 H 1 UNK 0.0637 54 H23 -3.3194 -2.1199 -1.6519 H 1 UNK 0.0637 55 H24 -1.4552 3.0310 -1.0988 H 1 UNK 0.0281 56 H25 -2.8835 4.0161 -1.3050 H 1 UNK 0.0281 57 H26 -2.4055 2.8969 -2.5589 H 1 UNK 0.0281 58 H27 -5.2893 1.2236 -0.9471 H 1 UNK 0.0281 59 H28 -4.6768 1.8259 -2.4686 H 1 UNK 0.0281 60 H29 -5.1547 2.9451 -1.2148 H 1 UNK 0.0281 61 H30 5.1929 2.1072 0.3907 H 1 UNK 0.0655 62 H31 5.2720 -1.0771 -2.5360 H 1 UNK 0.0653 @BOND 1 1 10 1 2 1 20 1 3 2 12 1 4 2 20 1 5 3 15 1 6 4 21 2 7 5 25 1 8 6 30 2 9 7 8 1 10 7 10 1 11 7 14 1 12 7 18 1 13 8 9 1 14 8 13 1 15 9 11 1 16 9 17 1 17 10 12 1 18 10 21 1 19 11 15 1 20 11 16 1 21 12 13 1 22 14 15 1 23 16 22 1 24 16 23 1 25 16 24 1 26 17 19 1 27 19 22 1 28 20 26 1 29 20 27 1 30 21 25 1 31 22 28 2 32 24 29 2 33 28 30 1 34 29 30 1 35 3 31 1 36 5 32 1 37 8 33 1 38 9 34 1 39 11 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 15 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 29 62 1 @MOLECULE FDBD01103 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.7679 -0.2564 0.2267 F 1 UNK -0.1596 2 F1 6.4145 -1.8083 0.9242 F 1 UNK -0.1596 3 F2 6.4769 -1.2917 -1.1931 F 1 UNK -0.1596 4 F3 -3.2465 -2.0654 -0.0828 F 1 UNK -0.2051 5 F4 -7.4661 1.3359 0.6517 F 1 UNK -0.2025 6 F5 -7.9114 -1.3217 0.1938 F 1 UNK -0.2024 7 O -0.4062 -1.0701 -1.1538 O.2 1 UNK -0.2754 8 N 1.3609 0.0290 -0.1129 N.am 1 UNK -0.2834 9 N1 4.1280 -0.0016 0.1363 N.ar 1 UNK -0.1544 10 N2 4.3611 2.1058 0.6414 N.ar 1 UNK -0.2194 11 N3 -2.6709 2.4476 -1.2833 N.4 1 UNK 0.2213 12 N4 5.6155 1.5254 0.5634 N.ar 1 UNK -0.1000 13 C 2.0251 -1.2230 0.2815 C.3 1 UNK 0.0749 14 C1 3.4713 -1.2427 -0.2010 C.3 1 UNK 0.1699 15 C2 1.9894 1.2812 0.3525 C.3 1 UNK 0.1187 16 C3 3.4705 1.1711 0.3794 C.ar 1 UNK 0.2936 17 C4 -0.5749 1.2894 -0.9884 C.3 1 UNK 0.0673 18 C5 -2.0956 1.1309 -0.9778 C.3 1 UNK -0.0118 19 C6 0.1250 -0.0281 -0.7623 C.2 1 UNK 0.2216 20 C7 -2.6545 0.6579 0.3820 C.3 1 UNK 0.0187 21 C8 5.4512 0.2566 0.2581 C.ar 1 UNK 0.4046 22 C9 -4.0653 0.1239 0.3302 C.ar 1 UNK -0.0040 23 C10 6.5059 -0.7532 0.0610 C.3 1 UNK 0.5004 24 C11 -4.2758 -1.2259 0.0968 C.ar 1 UNK 0.1296 25 C12 -5.1261 0.9958 0.5179 C.ar 1 UNK -0.0175 26 C13 -6.4310 0.5052 0.4712 C.ar 1 UNK 0.1588 27 C14 -5.5807 -1.7165 0.0500 C.ar 1 UNK 0.0119 28 C15 -6.6584 -0.8509 0.2372 C.ar 1 UNK 0.1611 29 H 4.1691 3.0476 0.8544 H 1 UNK 0.1946 30 H1 -2.3119 2.7758 -2.1798 H 1 UNK 0.1997 31 H2 -2.4133 3.1094 -0.5511 H 1 UNK 0.1997 32 H3 -3.6870 2.3719 -1.3311 H 1 UNK 0.1997 33 H4 1.5000 -2.0497 -0.1494 H 1 UNK 0.0527 34 H5 2.0183 -1.2938 1.3491 H 1 UNK 0.0527 35 H6 3.9886 -2.0544 0.2665 H 1 UNK 0.1048 36 H7 3.4824 -1.3652 -1.2639 H 1 UNK 0.1048 37 H8 1.6392 1.4997 1.3397 H 1 UNK 0.0592 38 H9 1.7237 2.0628 -0.3283 H 1 UNK 0.0592 39 H10 -0.2918 1.9701 -0.2129 H 1 UNK 0.0414 40 H11 -0.2849 1.6607 -1.9491 H 1 UNK 0.0414 41 H12 -2.3559 0.3820 -1.6963 H 1 UNK 0.0858 42 H13 -2.6364 1.4878 1.0571 H 1 UNK 0.0369 43 H14 -2.0343 -0.1545 0.6987 H 1 UNK 0.0369 44 H15 -4.9523 1.9983 0.6905 H 1 UNK 0.0651 45 H16 -5.7488 -2.7199 -0.1231 H 1 UNK 0.0676 @BOND 1 1 23 1 2 2 23 1 3 3 23 1 4 4 24 1 5 5 26 1 6 6 28 1 7 7 19 2 8 8 13 1 9 8 15 1 10 8 19 am 11 9 14 1 12 9 16 ar 13 9 21 ar 14 10 12 ar 15 10 16 ar 16 11 18 1 17 12 21 ar 18 13 14 1 19 15 16 1 20 17 18 1 21 17 19 1 22 18 20 1 23 20 22 1 24 21 23 1 25 22 24 ar 26 22 25 ar 27 24 27 ar 28 25 26 ar 29 26 28 ar 30 27 28 ar 31 10 29 1 32 11 30 1 33 11 31 1 34 11 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 20 42 1 45 20 43 1 46 25 44 1 47 27 45 1 @MOLECULE FDBD01104 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4670 -0.2280 -0.9774 O.3 1 UNK -0.3117 2 O1 3.4622 1.8584 0.0416 O.3 1 UNK -0.3888 3 O2 2.5017 -2.7862 -0.4885 O.3 1 UNK -0.3924 4 O3 -1.5627 2.4317 -0.4433 O.2 1 UNK -0.1809 5 N -0.6551 0.3368 -0.1696 N.ar 1 UNK -0.0473 6 N1 -2.9989 0.7082 -0.0608 N.ar 1 UNK 0.0647 7 N2 -2.1235 -1.4613 0.2270 N.ar 1 UNK -0.0151 8 N3 -4.4438 -1.0655 0.3299 N.pl3 1 UNK -0.2482 9 C 2.8148 0.7707 0.6981 C.3 1 UNK 0.0922 10 C1 1.3733 1.1291 0.9766 C.3 1 UNK 0.0654 11 C2 2.6982 -0.4127 -0.2524 C.3 1 UNK 0.1143 12 C3 0.6916 0.7977 -0.3409 C.3 1 UNK 0.2706 13 C4 2.6185 -1.7498 0.4728 C.3 1 UNK 0.0731 14 C5 -1.7333 1.2297 -0.2364 C.ar 1 UNK 0.5866 15 C6 -0.9355 -0.9900 0.0652 C.ar 1 UNK 0.3421 16 C7 -3.1745 -0.5689 0.1583 C.ar 1 UNK 0.4195 17 H 3.5332 2.6086 0.6524 H 1 UNK 0.2099 18 H1 2.4502 -3.6426 -0.0360 H 1 UNK 0.2095 19 H2 -5.2191 -0.4602 0.2878 H 1 UNK 0.2413 20 H3 -4.5782 -2.0267 0.4950 H 1 UNK 0.2413 21 H4 3.3795 0.5526 1.5804 H 1 UNK 0.0623 22 H5 1.2719 2.1675 1.2140 H 1 UNK 0.0382 23 H6 0.9585 0.6085 1.8143 H 1 UNK 0.0382 24 H7 3.5665 -0.4417 -0.8770 H 1 UNK 0.0647 25 H8 0.6376 1.6883 -0.9315 H 1 UNK 0.1411 26 H9 3.5048 -1.8969 1.0540 H 1 UNK 0.0584 27 H10 1.7687 -1.7601 1.1229 H 1 UNK 0.0584 28 H11 -0.1434 -1.6496 0.1148 H 1 UNK 0.1826 @BOND 1 1 11 1 2 1 12 1 3 2 9 1 4 3 13 1 5 4 14 2 6 5 12 1 7 5 14 ar 8 5 15 ar 9 6 14 ar 10 6 16 ar 11 7 15 ar 12 7 16 ar 13 8 16 1 14 9 10 1 15 9 11 1 16 10 12 1 17 11 13 1 18 2 17 1 19 3 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 15 28 1 @MOLECULE FDBD01105 94 100 0 0 0 SMALL USER_CHARGES @ATOM 1 F 0.8441 -4.4985 -1.9680 F 1 UNK -0.2050 2 F1 1.8138 -8.7098 -0.0816 F 1 UNK -0.2054 3 O 1.7078 -2.3873 -0.6568 O.3 1 UNK -0.3618 4 O1 4.3063 0.4431 0.8035 O.3 1 UNK -0.4916 5 O2 22.4504 6.6012 -1.0740 O.3 1 UNK -0.3900 6 O3 17.4853 5.8580 -0.4374 O.2 1 UNK -0.2444 7 N -1.0512 -3.2094 -0.2043 N.ar 1 UNK -0.0927 8 N1 -1.6421 -4.4032 -0.2190 N.ar 1 UNK -0.1508 9 N2 9.7011 1.7933 0.7847 N.pl3 1 UNK -0.3269 10 N3 12.1740 2.1727 -0.3365 N.pl3 1 UNK -0.3269 11 N4 -2.1297 -3.3419 -2.0372 N.ar 1 UNK -0.1769 12 N5 19.4353 4.7325 -0.0283 N.am 1 UNK -0.2073 13 N6 17.5636 3.6000 -0.0224 N.am 1 UNK -0.2501 14 N7 19.7113 3.3499 0.2579 N.2 1 UNK -0.1565 15 C 1.2667 -3.1057 0.5001 C.3 1 UNK 0.1583 16 C1 2.1741 -2.5587 1.6167 C.3 1 UNK -0.0053 17 C2 2.4837 -1.1197 1.1647 C.3 1 UNK 0.0198 18 C3 1.9134 -1.0267 -0.2645 C.3 1 UNK 0.0551 19 C4 -0.1988 -2.7505 0.8273 C.3 1 UNK 0.2082 20 C5 1.4142 -4.6194 0.3296 C.ar 1 UNK 0.0257 21 C6 4.0097 -0.9206 1.1290 C.3 1 UNK 0.0946 22 C7 1.1910 -5.2274 -0.9109 C.ar 1 UNK 0.1322 23 C8 1.7753 -5.4070 1.4266 C.ar 1 UNK -0.0502 24 C9 1.3282 -6.6110 -1.0489 C.ar 1 UNK 0.0092 25 C10 1.9107 -6.7907 1.2913 C.ar 1 UNK -0.0259 26 C11 -1.3414 -2.5209 -1.3237 C.ar 1 UNK 0.2921 27 C12 5.6644 0.7651 0.7893 C.ar 1 UNK 0.1206 28 C13 1.6865 -7.3932 0.0513 C.ar 1 UNK 0.1261 29 C14 10.7185 0.7860 1.0416 C.3 1 UNK 0.0280 30 C15 10.1122 3.1618 0.5131 C.3 1 UNK 0.0280 31 C16 11.7588 0.8010 -0.0955 C.3 1 UNK 0.0280 32 C17 11.1589 3.1737 -0.6185 C.3 1 UNK 0.0280 33 C18 8.3893 1.4572 0.7784 C.ar 1 UNK 0.0300 34 C19 6.6403 -0.2043 1.0433 C.ar 1 UNK -0.0182 35 C20 6.0576 2.0779 0.5180 C.ar 1 UNK -0.0182 36 C21 -2.3238 -4.4972 -1.3774 C.ar 1 UNK 0.1544 37 C22 7.9939 0.1411 1.0378 C.ar 1 UNK -0.0372 38 C23 7.4118 2.4214 0.5132 C.ar 1 UNK -0.0372 39 C24 13.4810 2.5193 -0.2646 C.ar 1 UNK 0.0299 40 C25 20.3409 5.8623 -0.1189 C.3 1 UNK 0.0832 41 C26 14.4546 1.5568 0.0198 C.ar 1 UNK -0.0387 42 C27 13.8750 3.8449 -0.4720 C.ar 1 UNK -0.0387 43 C28 21.5774 5.4746 -0.9531 C.3 1 UNK 0.0749 44 C29 16.1930 3.2404 -0.1055 C.ar 1 UNK 0.0525 45 C30 20.7761 6.2826 1.2980 C.3 1 UNK -0.0308 46 C31 15.8028 1.9141 0.0991 C.ar 1 UNK -0.0359 47 C32 15.2224 4.2046 -0.3915 C.ar 1 UNK -0.0359 48 C33 18.0966 4.8315 -0.1883 C.2 1 UNK 0.3514 49 C34 18.5862 2.7722 0.2408 C.2 1 UNK 0.1251 50 C35 21.1350 5.0231 -2.3579 C.3 1 UNK -0.0369 51 C36 19.5530 6.7752 2.0939 C.3 1 UNK -0.0633 52 H 22.7314 6.8887 -0.1912 H 1 UNK 0.2099 53 H1 -1.5903 -5.0891 0.4854 H 1 UNK 0.2377 54 H2 3.0720 -3.1353 1.6953 H 1 UNK 0.0303 55 H3 1.7140 -2.5998 2.5819 H 1 UNK 0.0303 56 H4 2.0666 -0.3806 1.8164 H 1 UNK 0.0357 57 H5 0.9889 -0.4880 -0.2686 H 1 UNK 0.0564 58 H6 2.5683 -0.5053 -0.9310 H 1 UNK 0.0564 59 H7 -0.4781 -3.2146 1.7501 H 1 UNK 0.1088 60 H8 -0.2915 -1.6879 0.9121 H 1 UNK 0.1088 61 H9 4.4226 -1.1564 2.0875 H 1 UNK 0.0700 62 H10 4.4361 -1.5647 0.3886 H 1 UNK 0.0700 63 H11 1.9431 -4.9630 2.3430 H 1 UNK 0.0623 64 H12 1.1645 -7.0559 -1.9656 H 1 UNK 0.0675 65 H13 2.1758 -7.3665 2.1057 H 1 UNK 0.0646 66 H14 -1.0274 -1.5713 -1.5780 H 1 UNK 0.1643 67 H15 10.2595 -0.1792 1.0917 H 1 UNK 0.0479 68 H16 11.2042 1.0000 1.9707 H 1 UNK 0.0479 69 H17 10.5391 3.5873 1.3972 H 1 UNK 0.0479 70 H18 9.2600 3.7356 0.2142 H 1 UNK 0.0479 71 H19 12.6073 0.2133 0.1864 H 1 UNK 0.0479 72 H20 11.3287 0.3911 -0.9854 H 1 UNK 0.0479 73 H21 10.6825 2.9487 -1.5498 H 1 UNK 0.0479 74 H22 11.6129 4.1407 -0.6801 H 1 UNK 0.0479 75 H23 6.3592 -1.1785 1.2355 H 1 UNK 0.0655 76 H24 5.3445 2.7972 0.3202 H 1 UNK 0.0655 77 H25 -2.8866 -5.3012 -1.6967 H 1 UNK 0.1082 78 H26 8.7073 -0.5803 1.2266 H 1 UNK 0.0637 79 H27 7.6928 3.3939 0.3125 H 1 UNK 0.0637 80 H28 19.8431 6.6809 -0.5953 H 1 UNK 0.0572 81 H29 14.1751 0.5751 0.1723 H 1 UNK 0.0637 82 H30 13.1651 4.5627 -0.6861 H 1 UNK 0.0637 83 H31 22.0918 4.6737 -0.4645 H 1 UNK 0.0612 84 H32 21.4964 7.0709 1.2293 H 1 UNK 0.0284 85 H33 21.2088 5.4420 1.7990 H 1 UNK 0.0284 86 H34 16.5134 1.1959 0.3096 H 1 UNK 0.0639 87 H35 15.5023 5.1862 -0.5438 H 1 UNK 0.0639 88 H36 18.4663 1.7617 0.4127 H 1 UNK 0.1052 89 H37 20.6209 5.8252 -2.8449 H 1 UNK 0.0255 90 H38 20.4813 4.1803 -2.2723 H 1 UNK 0.0255 91 H39 21.9955 4.7502 -2.9323 H 1 UNK 0.0255 92 H40 19.1180 7.6160 1.5952 H 1 UNK 0.0230 93 H41 19.8601 7.0635 3.0775 H 1 UNK 0.0230 94 H42 18.8312 5.9883 2.1619 H 1 UNK 0.0230 @BOND 1 22 1 1 2 28 2 1 3 3 15 1 4 18 3 1 5 4 21 1 6 27 4 1 7 48 6 2 8 7 8 ar 9 19 7 1 10 7 26 ar 11 8 36 ar 12 29 9 1 13 30 9 1 14 9 33 1 15 10 31 1 16 10 32 1 17 39 10 1 18 26 11 ar 19 11 36 ar 20 14 12 1 21 48 12 am 22 44 13 1 23 13 48 am 24 13 49 1 25 49 14 2 26 16 15 1 27 15 19 1 28 15 20 1 29 17 16 1 30 17 18 1 31 21 17 1 32 20 22 ar 33 20 23 ar 34 22 24 ar 35 23 25 ar 36 24 28 ar 37 25 28 ar 38 34 27 ar 39 35 27 ar 40 31 29 1 41 32 30 1 42 33 37 ar 43 33 38 ar 44 37 34 ar 45 38 35 ar 46 41 39 ar 47 39 42 ar 48 12 40 1 49 40 43 1 50 40 45 1 51 46 41 ar 52 42 47 ar 53 43 5 1 54 43 50 1 55 44 46 ar 56 44 47 ar 57 45 51 1 58 5 52 1 59 8 53 1 60 16 54 1 61 16 55 1 62 17 56 1 63 18 57 1 64 18 58 1 65 19 59 1 66 19 60 1 67 21 61 1 68 21 62 1 69 23 63 1 70 24 64 1 71 25 65 1 72 26 66 1 73 29 67 1 74 29 68 1 75 30 69 1 76 30 70 1 77 31 71 1 78 31 72 1 79 32 73 1 80 32 74 1 81 34 75 1 82 35 76 1 83 36 77 1 84 37 78 1 85 38 79 1 86 40 80 1 87 41 81 1 88 42 82 1 89 43 83 1 90 45 84 1 91 45 85 1 92 46 86 1 93 47 87 1 94 49 88 1 95 50 89 1 96 50 90 1 97 50 91 1 98 51 92 1 99 51 93 1 100 51 94 1 @MOLECULE FDBD01106 75 78 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.9813 -0.3289 -1.2954 S.O2 1 UNK 0.0609 2 O 4.7693 3.4750 0.1519 O.3 1 UNK -0.3473 3 O1 4.1443 3.0535 2.4125 O.3 1 UNK -0.3509 4 O2 3.4041 0.8137 0.1221 O.3 1 UNK -0.4443 5 O3 -0.0166 0.8949 -2.6762 O.3 1 UNK -0.3886 6 O4 3.4200 -0.4208 -1.8145 O.2 1 UNK -0.2265 7 O5 -3.4118 -1.6410 -1.5412 O.2 1 UNK -0.1528 8 O6 -5.0781 0.1392 -2.1225 O.2 1 UNK -0.1528 9 N 1.5125 -0.2047 -0.5132 N.am 1 UNK -0.2754 10 N1 -2.7203 0.8497 -1.2863 N.3 1 UNK -0.1738 11 N2 -5.8781 -0.2538 4.3659 N.pl3 1 UNK -0.3580 12 C 5.4819 1.4681 1.2273 C.3 1 UNK 0.0515 13 C1 5.1730 2.9433 1.4200 C.3 1 UNK 0.1656 14 C2 4.7750 1.1306 -0.0755 C.3 1 UNK 0.1354 15 C3 4.9735 0.8318 2.4958 C.3 1 UNK -0.0184 16 C4 4.8802 2.4368 -0.8342 C.3 1 UNK 0.0881 17 C5 3.8587 1.7546 2.9420 C.3 1 UNK 0.0512 18 C6 0.6191 -1.0108 -1.3210 C.3 1 UNK 0.0573 19 C7 -0.5456 -0.1549 -1.8661 C.3 1 UNK 0.0882 20 C8 2.8329 0.0187 -0.8313 C.2 1 UNK 0.4009 21 C9 -1.3997 0.4481 -0.7476 C.3 1 UNK 0.0483 22 C10 0.1570 -2.2235 -0.4900 C.3 1 UNK -0.0066 23 C11 -3.0791 2.2411 -0.9065 C.3 1 UNK 0.0229 24 C12 -2.2161 3.2728 -1.6431 C.3 1 UNK -0.0323 25 C13 1.2096 -3.2919 -0.3293 C.ar 1 UNK -0.0455 26 C14 -4.5428 -0.3057 0.3840 C.ar 1 UNK 0.1056 27 C15 -2.3663 3.1774 -3.1621 C.3 1 UNK -0.0615 28 C16 -2.4910 4.6986 -1.1634 C.3 1 UNK -0.0615 29 C17 1.3026 -4.3252 -1.2617 C.ar 1 UNK -0.0585 30 C18 2.0903 -3.2466 0.7515 C.ar 1 UNK -0.0585 31 C19 -5.5653 0.5629 0.7655 C.ar 1 UNK -0.0336 32 C20 -3.9633 -1.1570 1.3251 C.ar 1 UNK -0.0336 33 C21 2.2760 -5.3132 -1.1133 C.ar 1 UNK -0.0615 34 C22 3.0638 -4.2346 0.8998 C.ar 1 UNK -0.0615 35 C23 3.1566 -5.2679 -0.0327 C.ar 1 UNK -0.0617 36 C24 -6.0087 0.5802 2.0877 C.ar 1 UNK -0.0392 37 C25 -4.4068 -1.1397 2.6476 C.ar 1 UNK -0.0392 38 C26 -5.4295 -0.2711 3.0289 C.ar 1 UNK 0.0247 39 H 0.5249 0.5145 -3.3854 H 1 UNK 0.2099 40 H1 1.1556 0.2053 0.3076 H 1 UNK 0.1524 41 H2 -6.5999 0.3592 4.6350 H 1 UNK 0.1423 42 H3 -5.4694 -0.8548 5.0300 H 1 UNK 0.1423 43 H4 6.4939 1.1392 1.1153 H 1 UNK 0.0387 44 H5 6.0208 3.5004 1.7602 H 1 UNK 0.0913 45 H6 5.2002 0.2792 -0.5646 H 1 UNK 0.0762 46 H7 5.7465 0.7832 3.2341 H 1 UNK 0.0293 47 H8 4.6431 -0.1753 2.3496 H 1 UNK 0.0293 48 H9 5.8226 2.5003 -1.3370 H 1 UNK 0.0598 49 H10 4.1175 2.5204 -1.5800 H 1 UNK 0.0598 50 H11 2.9204 1.4040 2.5658 H 1 UNK 0.0561 51 H12 3.7970 1.7858 4.0098 H 1 UNK 0.0561 52 H13 1.1270 -1.3863 -2.1847 H 1 UNK 0.0528 53 H14 -1.1784 -0.7971 -2.4423 H 1 UNK 0.0625 54 H15 -1.5374 -0.2787 0.0255 H 1 UNK 0.0470 55 H16 -0.9040 1.3085 -0.3490 H 1 UNK 0.0470 56 H17 -0.6932 -2.6583 -0.9727 H 1 UNK 0.0332 57 H18 -0.0684 -1.8599 0.4908 H 1 UNK 0.0332 58 H19 -2.9373 2.3600 0.1474 H 1 UNK 0.0446 59 H20 -4.1006 2.4072 -1.1781 H 1 UNK 0.0446 60 H21 -1.2010 3.0347 -1.4026 H 1 UNK 0.0308 61 H22 -3.3739 3.4107 -3.4362 H 1 UNK 0.0233 62 H23 -2.1305 2.1840 -3.4821 H 1 UNK 0.0233 63 H24 -1.6996 3.8708 -3.6307 H 1 UNK 0.0233 64 H25 -3.5023 4.9631 -1.3921 H 1 UNK 0.0233 65 H26 -1.8250 5.3755 -1.6566 H 1 UNK 0.0233 66 H27 -2.3381 4.7548 -0.1059 H 1 UNK 0.0233 67 H28 0.6512 -4.3587 -2.0614 H 1 UNK 0.0620 68 H29 2.0216 -2.4822 1.4414 H 1 UNK 0.0620 69 H30 -5.9938 1.1928 0.0693 H 1 UNK 0.0638 70 H31 -3.2066 -1.7995 1.0429 H 1 UNK 0.0638 71 H32 2.3446 -6.0777 -1.8031 H 1 UNK 0.0618 72 H33 3.7154 -4.2011 1.6994 H 1 UNK 0.0618 73 H34 3.8768 -5.9988 0.0770 H 1 UNK 0.0618 74 H35 -6.7653 1.2228 2.3698 H 1 UNK 0.0636 75 H36 -3.9783 -1.7695 3.3438 H 1 UNK 0.0636 @BOND 1 1 7 2 2 1 8 2 3 1 10 1 4 1 26 1 5 2 13 1 6 2 16 1 7 3 13 1 8 3 17 1 9 4 14 1 10 4 20 1 11 5 19 1 12 6 20 2 13 9 18 1 14 9 20 am 15 10 21 1 16 10 23 1 17 11 38 1 18 12 13 1 19 12 14 1 20 12 15 1 21 14 16 1 22 15 17 1 23 18 19 1 24 18 22 1 25 19 21 1 26 22 25 1 27 23 24 1 28 24 27 1 29 24 28 1 30 25 29 ar 31 25 30 ar 32 26 31 ar 33 26 32 ar 34 29 33 ar 35 30 34 ar 36 31 36 ar 37 32 37 ar 38 33 35 ar 39 34 35 ar 40 36 38 ar 41 37 38 ar 42 5 39 1 43 9 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 19 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 27 61 1 65 27 62 1 66 27 63 1 67 28 64 1 68 28 65 1 69 28 66 1 70 29 67 1 71 30 68 1 72 31 69 1 73 32 70 1 74 33 71 1 75 34 72 1 76 35 73 1 77 36 74 1 78 37 75 1 @MOLECULE FDBD01107 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5971 0.1926 -0.9747 O.3 1 UNK -0.3117 2 O1 3.7373 -1.6882 0.0910 O.3 1 UNK -0.3888 3 O2 2.4367 2.8489 -0.5952 O.3 1 UNK -0.3924 4 O3 -1.1740 -2.8041 -0.3779 O.2 1 UNK -0.1526 5 O4 -4.3689 0.4504 0.2139 O.2 1 UNK -0.2140 6 N -0.4600 -0.5903 -0.1781 N.ar 1 UNK -0.0493 7 N1 -2.7569 -1.1708 -0.0831 N.ar 1 UNK -0.0486 8 C 3.0350 -0.6230 0.7270 C.3 1 UNK 0.0922 9 C1 0.9358 -0.8922 -0.3098 C.3 1 UNK 0.2710 10 C2 1.6300 -1.0884 1.0281 C.3 1 UNK 0.0654 11 C3 2.8128 0.5083 -0.2681 C.3 1 UNK 0.1143 12 C4 2.6250 1.8614 0.4052 C.3 1 UNK 0.0731 13 C5 -0.8373 0.7350 -0.0025 C.ar 1 UNK 0.1889 14 C6 -1.4357 -1.6091 -0.2250 C.ar 1 UNK 0.6665 15 C7 -2.1024 1.1510 0.1330 C.ar 1 UNK 0.1266 16 C8 -3.1879 0.1352 0.0948 C.ar 1 UNK 0.4229 17 C9 -2.4866 2.5835 0.3212 C.3 1 UNK -0.0243 18 H 3.8778 -2.4076 0.7263 H 1 UNK 0.2099 19 H1 2.3161 3.7152 -0.1758 H 1 UNK 0.2095 20 H2 -3.4554 -1.8639 -0.1127 H 1 UNK 0.4575 21 H3 3.5938 -0.3237 1.5890 H 1 UNK 0.0623 22 H4 0.9962 -1.8056 -0.8639 H 1 UNK 0.1411 23 H5 1.1780 -0.4903 1.7916 H 1 UNK 0.0382 24 H6 1.5786 -2.0916 1.3967 H 1 UNK 0.0382 25 H7 3.6719 0.5851 -0.9014 H 1 UNK 0.0647 26 H8 1.7673 1.8289 1.0441 H 1 UNK 0.0584 27 H9 3.4884 2.0983 0.9911 H 1 UNK 0.0584 28 H10 -0.0913 1.4476 0.0254 H 1 UNK 0.1379 29 H11 -1.6059 3.1911 0.3278 H 1 UNK 0.0283 30 H12 -3.0037 2.6948 1.2513 H 1 UNK 0.0283 31 H13 -3.1252 2.8898 -0.4808 H 1 UNK 0.0283 @BOND 1 1 9 1 2 1 11 1 3 2 8 1 4 3 12 1 5 4 14 2 6 5 16 2 7 6 9 1 8 6 13 ar 9 6 14 ar 10 7 14 ar 11 7 16 ar 12 8 10 1 13 8 11 1 14 9 10 1 15 11 12 1 16 13 15 ar 17 15 16 ar 18 15 17 1 19 2 18 1 20 3 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 17 29 1 31 17 30 1 32 17 31 1 @MOLECULE FDBD01108 59 63 0 0 0 SMALL GASTEIGER @ATOM 1 F -9.6854 -1.2615 -0.2050 F 1 UNK -0.2054 2 O -6.1424 1.8578 0.7163 O.2 1 UNK -0.3543 3 O1 7.6649 -2.1947 -0.7594 O.3 1 UNK -0.3796 4 O2 3.9012 2.1691 0.0160 O.2 1 UNK -0.2419 5 N -0.2099 0.5872 -0.2716 N.4 1 UNK 0.2355 6 N1 5.6875 0.6737 0.0382 N.ar 1 UNK -0.1545 7 N2 -4.7621 1.7853 0.5732 N.ar 1 UNK -0.0818 8 N3 5.2670 -1.6236 0.4143 N.ar 1 UNK -0.0476 9 C -3.1092 0.1449 -0.2045 C.3 1 UNK 0.0148 10 C1 -2.2383 0.1041 1.0617 C.3 1 UNK -0.0040 11 C2 -2.4314 1.0146 -1.2758 C.3 1 UNK -0.0040 12 C3 -0.8006 -0.3066 0.7336 C.3 1 UNK -0.0313 13 C4 -0.9866 0.5709 -1.5186 C.3 1 UNK -0.0313 14 C5 1.1812 0.2165 -0.5309 C.3 1 UNK -0.0275 15 C6 -4.5322 0.5704 0.0790 C.ar 1 UNK 0.0948 16 C7 1.9860 0.2908 0.7590 C.3 1 UNK 0.0236 17 C8 3.4176 -0.0913 0.5194 C.ar 1 UNK 0.0902 18 C9 6.6202 1.7394 -0.3401 C.3 1 UNK 0.0888 19 C10 7.5579 -0.9944 -0.0082 C.3 1 UNK 0.1579 20 C11 8.0780 1.4227 -0.0672 C.3 1 UNK -0.0133 21 C12 8.4021 0.0754 -0.6736 C.3 1 UNK -0.0121 22 C13 6.0794 -0.6511 0.1391 C.ar 1 UNK 0.3248 23 C14 -5.7039 -0.1754 -0.1145 C.ar 1 UNK 0.0447 24 C15 4.3437 1.0317 0.1741 C.ar 1 UNK 0.3348 25 C16 3.9388 -1.3307 0.6020 C.ar 1 UNK 0.1608 26 C17 -6.7017 0.6869 0.3054 C.ar 1 UNK 0.1702 27 C18 -6.0569 -1.4495 -0.5826 C.ar 1 UNK -0.0464 28 C19 3.1066 -2.5515 0.8961 C.3 1 UNK 0.0023 29 C20 -8.0589 0.3784 0.2987 C.ar 1 UNK 0.0192 30 C21 -7.4159 -1.7941 -0.6035 C.ar 1 UNK -0.0256 31 C22 -8.3965 -0.8953 -0.1704 C.ar 1 UNK 0.1270 32 H 8.6005 -2.4288 -0.8632 H 1 UNK 0.2106 33 H1 -0.2319 1.5368 0.1002 H 1 UNK 0.2033 34 H2 -3.1897 -0.8515 -0.5861 H 1 UNK 0.0369 35 H3 -2.6547 -0.6026 1.7488 H 1 UNK 0.0323 36 H4 -2.2204 1.0838 1.4915 H 1 UNK 0.0323 37 H5 -2.4331 2.0338 -0.9499 H 1 UNK 0.0323 38 H6 -2.9758 0.9093 -2.1909 H 1 UNK 0.0323 39 H7 -0.2129 -0.2644 1.6268 H 1 UNK 0.0815 40 H8 -0.8137 -1.3006 0.3377 H 1 UNK 0.0815 41 H9 -0.9885 -0.4227 -1.9158 H 1 UNK 0.0815 42 H10 -0.5342 1.2519 -2.2089 H 1 UNK 0.0815 43 H11 1.5998 0.8897 -1.2495 H 1 UNK 0.0818 44 H12 1.2146 -0.7836 -0.9099 H 1 UNK 0.0818 45 H13 1.5601 -0.3787 1.4768 H 1 UNK 0.0369 46 H14 1.9568 1.2966 1.1229 H 1 UNK 0.0369 47 H15 6.3610 2.6210 0.2081 H 1 UNK 0.0731 48 H16 6.5280 1.8641 -1.3988 H 1 UNK 0.0731 49 H17 7.9429 -1.0917 0.9854 H 1 UNK 0.0720 50 H18 8.2487 1.3930 0.9887 H 1 UNK 0.0302 51 H19 8.7024 2.1769 -0.4987 H 1 UNK 0.0302 52 H20 8.1903 0.0960 -1.7222 H 1 UNK 0.0297 53 H21 9.4387 -0.1434 -0.5234 H 1 UNK 0.0297 54 H22 -5.3362 -2.1151 -0.9029 H 1 UNK 0.0626 55 H23 3.7358 -3.4168 0.9118 H 1 UNK 0.0314 56 H24 2.3612 -2.6663 0.1371 H 1 UNK 0.0314 57 H25 2.6317 -2.4385 1.8483 H 1 UNK 0.0314 58 H26 -8.7737 1.0496 0.6207 H 1 UNK 0.0684 59 H27 -7.6975 -2.7266 -0.9442 H 1 UNK 0.0646 @BOND 1 1 31 1 2 2 7 ar 3 2 26 ar 4 3 19 1 5 4 24 2 6 5 12 1 7 5 13 1 8 5 14 1 9 6 18 1 10 6 22 ar 11 6 24 ar 12 7 15 ar 13 8 22 ar 14 8 25 ar 15 9 10 1 16 9 11 1 17 9 15 1 18 10 12 1 19 11 13 1 20 14 16 1 21 15 23 ar 22 16 17 1 23 17 24 ar 24 17 25 ar 25 18 20 1 26 19 21 1 27 19 22 1 28 20 21 1 29 23 26 ar 30 23 27 ar 31 25 28 1 32 26 29 ar 33 27 30 ar 34 29 31 ar 35 30 31 ar 36 3 32 1 37 5 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 16 45 1 50 16 46 1 51 18 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 @MOLECULE FDBD01109 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.3421 -1.9332 2.0237 F 1 UNK -0.2455 2 O -3.1676 1.7851 -0.8482 O.2 1 UNK -0.2753 3 O1 2.1660 1.2214 -1.8222 O.2 1 UNK -0.2705 4 N -6.8561 -0.7407 -0.0641 N.4 1 UNK 0.2359 5 N1 0.6750 1.7829 0.9513 N.4 1 UNK 0.2348 6 N2 -3.1485 -0.4445 -0.2615 N.am 1 UNK -0.3098 7 N3 4.4453 0.6024 -1.8711 N.am 1 UNK -0.3082 8 C -5.5025 -0.4874 0.4124 C.3 1 UNK -0.0160 9 C1 -1.1875 0.9254 0.0980 C.3 1 UNK 0.0858 10 C2 -0.1856 -0.0763 0.0942 C.3 1 UNK 0.0192 11 C3 0.9279 0.4914 0.6216 C.3 1 UNK 0.0006 12 C4 -4.4965 -0.7178 -0.7057 C.3 1 UNK 0.0517 13 C5 -0.6279 2.0648 0.6329 C.3 1 UNK -0.0132 14 C6 -7.8331 -0.4842 0.9960 C.3 1 UNK -0.0348 15 C7 -6.9840 -2.1164 -0.5491 C.3 1 UNK -0.0348 16 C8 -2.5446 0.8201 -0.3592 C.2 1 UNK 0.2221 17 C9 3.2742 0.0935 0.0284 C.2 1 UNK 0.0206 18 C10 2.2519 0.0047 0.8814 C.2 1 UNK -0.0277 19 C11 4.6466 -0.3695 0.2033 C.3 1 UNK 0.0100 20 C12 -0.3372 -1.4640 -0.3924 C.3 1 UNK -0.0561 21 C13 5.3142 -0.0357 -0.9788 C.3 1 UNK 0.0305 22 C14 -1.1962 3.4047 0.8793 C.3 1 UNK -0.0209 23 C15 3.1617 0.7243 -1.3294 C.2 1 UNK 0.2405 24 C16 -7.7189 0.9391 1.5152 C.3 1 UNK -0.0245 25 C17 -8.3720 -2.3738 -1.1106 C.3 1 UNK -0.0245 26 C18 5.3108 -1.0109 1.2317 C.3 1 UNK -0.0131 27 C19 6.6499 -0.3230 -1.1800 C.3 1 UNK -0.0313 28 C20 6.6648 -1.3116 1.0487 C.3 1 UNK 0.1017 29 C21 7.3278 -0.9709 -0.1455 C.3 1 UNK -0.0200 30 H -7.0438 -0.1048 -0.8392 H 1 UNK 0.2034 31 H1 1.2980 2.3996 0.4299 H 1 UNK 0.2022 32 H2 0.8302 1.9261 1.9492 H 1 UNK 0.2022 33 H3 -2.6269 -1.1823 0.1295 H 1 UNK 0.1489 34 H4 4.7042 0.9240 -2.7648 H 1 UNK 0.1493 35 H5 -5.2848 -1.1489 1.2247 H 1 UNK 0.0830 36 H6 -5.4332 0.5293 0.7385 H 1 UNK 0.0830 37 H7 -2.1496 0.6580 -0.2863 H 1 UNK 0.0455 38 H8 -0.2458 -1.0897 -0.2438 H 1 UNK 0.0366 39 H9 1.3476 -0.4769 0.4452 H 1 UNK 0.0901 40 H10 -4.5584 -1.7368 -1.0262 H 1 UNK 0.0515 41 H11 -4.7284 -0.0536 -1.5119 H 1 UNK 0.0515 42 H12 -1.4683 2.7245 0.5753 H 1 UNK 0.0855 43 H13 -7.6595 -1.1651 1.8029 H 1 UNK 0.0812 44 H14 -8.8147 -0.6201 0.5925 H 1 UNK 0.0812 45 H15 -6.8051 -2.7906 0.2623 H 1 UNK 0.0812 46 H16 -6.2688 -2.2683 -1.3303 H 1 UNK 0.0812 47 H17 2.4263 -0.4463 1.7931 H 1 UNK 0.0632 48 H18 4.5691 -0.7793 1.1887 H 1 UNK 0.0369 49 H19 -1.3265 -1.6013 -0.7761 H 1 UNK 0.0235 50 H20 -0.1702 -2.1455 0.4154 H 1 UNK 0.0235 51 H21 0.3754 -1.6496 -1.1687 H 1 UNK 0.0235 52 H22 6.2791 -0.1031 -1.4364 H 1 UNK 0.0504 53 H23 -0.4499 4.0334 1.3182 H 1 UNK 0.0284 54 H24 -2.0294 3.3217 1.5454 H 1 UNK 0.0284 55 H25 -1.5212 3.8302 -0.0471 H 1 UNK 0.0284 56 H26 -6.7417 1.0926 1.9231 H 1 UNK 0.0281 57 H27 -8.4528 1.1009 2.2769 H 1 UNK 0.0281 58 H28 -7.8819 1.6262 0.7113 H 1 UNK 0.0281 59 H29 -9.1010 -2.2262 -0.3414 H 1 UNK 0.0281 60 H30 -8.4307 -3.3802 -1.4692 H 1 UNK 0.0281 61 H31 -8.5619 -1.6963 -1.9167 H 1 UNK 0.0281 62 H32 4.8011 -1.9339 1.4136 H 1 UNK 0.0299 63 H33 5.2984 -0.3085 2.0388 H 1 UNK 0.0299 64 H34 7.1537 0.6028 -1.3643 H 1 UNK 0.0284 65 H35 6.6623 -1.0173 -1.9941 H 1 UNK 0.0284 66 H36 6.0508 -0.8165 0.3257 H 1 UNK 0.0651 67 H37 8.1440 -0.3359 0.1292 H 1 UNK 0.0293 68 H38 7.5546 -1.9258 -0.5718 H 1 UNK 0.0293 @BOND 1 1 28 1 2 2 16 2 3 3 23 2 4 4 8 1 5 4 14 1 6 4 15 1 7 5 11 1 8 5 13 1 9 6 12 1 10 6 16 am 11 7 21 1 12 7 23 am 13 8 12 1 14 9 10 1 15 9 13 1 16 9 16 1 17 10 11 1 18 10 20 1 19 11 18 1 20 13 22 1 21 14 24 1 22 15 25 1 23 17 18 2 24 17 19 1 25 17 23 1 26 19 21 1 27 19 26 1 28 21 27 1 29 26 28 1 30 27 29 1 31 28 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 20 51 1 54 21 52 1 55 22 53 1 56 22 54 1 57 22 55 1 58 24 56 1 59 24 57 1 60 24 58 1 61 25 59 1 62 25 60 1 63 25 61 1 64 26 62 1 65 26 63 1 66 27 64 1 67 27 65 1 68 28 66 1 69 29 67 1 70 29 68 1 @MOLECULE FDBD01110 30 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.7924 -0.0002 1.5767 N.4 1 UNK 0.2278 2 N1 2.7467 -1.3915 0.1005 N.ar 1 UNK -0.2519 3 N2 2.7468 1.3914 0.1003 N.ar 1 UNK -0.2519 4 C -2.1833 -1.1879 -0.5652 C.3 1 UNK 0.0253 5 C1 -2.1833 1.1881 -0.5648 C.3 1 UNK 0.0253 6 C2 -2.7497 0.0003 -1.3629 C.3 1 UNK -0.0296 7 C3 -0.7651 -0.6994 -0.4032 C.ar 1 UNK -0.0335 8 C4 -0.7651 0.6995 -0.4030 C.ar 1 UNK -0.0335 9 C5 -2.9145 -1.2400 0.7924 C.3 1 UNK -0.0267 10 C6 -2.9142 1.2398 0.7926 C.3 1 UNK -0.0267 11 C7 0.4057 -1.4073 -0.2298 C.ar 1 UNK -0.0303 12 C8 0.4058 1.4073 -0.2295 C.ar 1 UNK -0.0303 13 C9 1.6013 -0.7098 -0.0633 C.ar 1 UNK 0.0894 14 C10 1.6013 0.7097 -0.0633 C.ar 1 UNK 0.0894 15 C11 3.8800 -0.6849 0.2613 C.ar 1 UNK 0.0464 16 C12 3.8801 0.6849 0.2614 C.ar 1 UNK 0.0464 17 H -1.8790 -0.0004 2.0306 H 1 UNK 0.2014 18 H1 -3.5696 -0.0002 2.2373 H 1 UNK 0.2014 19 H2 -2.2734 -2.1632 -0.9959 H 1 UNK 0.0401 20 H3 -2.2734 2.1636 -0.9952 H 1 UNK 0.0401 21 H4 -3.8197 0.0003 -1.3609 H 1 UNK 0.0281 22 H5 -2.4861 0.0005 -2.3999 H 1 UNK 0.0281 23 H6 -3.9527 -1.4240 0.6104 H 1 UNK 0.0820 24 H7 -2.4568 -2.0194 1.3651 H 1 UNK 0.0820 25 H8 -2.5044 2.0444 1.3667 H 1 UNK 0.0820 26 H9 -3.9545 1.3770 0.5831 H 1 UNK 0.0820 27 H10 0.3969 -2.4392 -0.2234 H 1 UNK 0.0642 28 H11 0.3971 2.4392 -0.2228 H 1 UNK 0.0642 29 H12 4.7723 -1.1877 0.3878 H 1 UNK 0.0845 30 H13 4.7724 1.1877 0.3883 H 1 UNK 0.0845 @BOND 1 1 9 1 2 1 10 1 3 2 13 ar 4 2 15 ar 5 3 14 ar 6 3 16 ar 7 4 6 1 8 4 7 1 9 4 9 1 10 5 6 1 11 5 8 1 12 5 10 1 13 7 8 ar 14 7 11 ar 15 8 12 ar 16 11 13 ar 17 12 14 ar 18 13 14 ar 19 15 16 ar 20 1 17 1 21 1 18 1 22 4 19 1 23 5 20 1 24 6 21 1 25 6 22 1 26 9 23 1 27 9 24 1 28 10 25 1 29 10 26 1 30 11 27 1 31 12 28 1 32 15 29 1 33 16 30 1 @MOLECULE FDBD01111 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8151 3.3368 0.9059 O.3 1 UNK -0.3819 2 O1 2.8156 -3.3889 0.5834 O.3 1 UNK -0.4951 3 O2 -2.2576 -2.8257 1.6873 O.3 1 UNK -0.5049 4 O3 -3.2315 -0.8373 -2.9284 O.2 1 UNK -0.2792 5 N 0.5285 2.3873 -0.3861 N.4 1 UNK 0.2313 6 N1 -2.8740 -2.0869 -0.9507 N.am 1 UNK -0.2852 7 C 1.8773 2.9144 -0.1591 C.3 1 UNK -0.0214 8 C1 2.9019 2.0496 -0.9159 C.3 1 UNK 0.0152 9 C2 -0.4502 3.1363 0.3842 C.3 1 UNK -0.0025 10 C3 -1.8637 2.5902 0.1485 C.3 1 UNK 0.1197 11 C4 1.9033 4.3769 -0.6037 C.3 1 UNK -0.0213 12 C5 2.8784 0.5942 -0.5143 C.ar 1 UNK -0.0418 13 C6 -1.9713 1.1369 0.5551 C.ar 1 UNK -0.0121 14 C7 -2.3713 0.2002 -0.3822 C.ar 1 UNK -0.0311 15 C8 2.0464 -0.2830 -1.1911 C.ar 1 UNK -0.0549 16 C9 3.6899 0.1629 0.5226 C.ar 1 UNK -0.0549 17 C10 -1.6666 0.7753 1.8560 C.ar 1 UNK -0.0524 18 C11 -2.4699 -1.1396 -0.0069 C.ar 1 UNK 0.0755 19 C12 -1.7649 -0.5646 2.2312 C.ar 1 UNK -0.0180 20 C13 2.0251 -1.6276 -0.8209 C.ar 1 UNK -0.0197 21 C14 3.6688 -1.1819 0.8927 C.ar 1 UNK -0.0197 22 C15 -2.1667 -1.5220 1.2998 C.ar 1 UNK 0.1380 23 C16 2.8363 -2.0772 0.2209 C.ar 1 UNK 0.1201 24 C17 -3.2104 -1.8761 -2.2834 C.2 1 UNK 0.2042 25 C18 1.9417 -4.2501 -0.1448 C.3 1 UNK 0.0788 26 H -2.7616 4.2733 0.6591 H 1 UNK 0.2105 27 H1 -2.5262 -3.4796 1.0723 H 1 UNK 0.2922 28 H2 0.4994 1.4078 -0.1030 H 1 UNK 0.2017 29 H3 0.3038 2.4752 -1.3772 H 1 UNK 0.2017 30 H4 -2.9271 -3.0174 -0.6336 H 1 UNK 0.1546 31 H5 2.1401 2.8753 0.8774 H 1 UNK 0.0851 32 H6 3.8802 2.4379 -0.7233 H 1 UNK 0.0368 33 H7 2.6438 2.0931 -1.9534 H 1 UNK 0.0368 34 H8 -0.4175 4.1640 0.0881 H 1 UNK 0.0843 35 H9 -0.2146 3.0400 1.4235 H 1 UNK 0.0843 36 H10 -2.0657 2.6795 -0.8985 H 1 UNK 0.0698 37 H11 1.6429 4.4394 -1.6396 H 1 UNK 0.0284 38 H12 2.8851 4.7766 -0.4580 H 1 UNK 0.0284 39 H13 1.2001 4.9383 -0.0246 H 1 UNK 0.0284 40 H14 -2.5940 0.4897 -1.3474 H 1 UNK 0.0641 41 H15 1.4485 0.0551 -1.9613 H 1 UNK 0.0621 42 H16 4.3037 0.8298 1.0161 H 1 UNK 0.0621 43 H17 -1.3702 1.4887 2.5403 H 1 UNK 0.0622 44 H18 -1.5403 -0.8476 3.1979 H 1 UNK 0.0655 45 H19 1.4091 -2.2899 -1.3178 H 1 UNK 0.0654 46 H20 4.2691 -1.5144 1.6635 H 1 UNK 0.0654 47 H21 -3.4830 -2.7230 -2.8064 H 1 UNK 0.1255 48 H22 2.0218 -5.2460 0.2381 H 1 UNK 0.0660 49 H23 2.2143 -4.2427 -1.1795 H 1 UNK 0.0660 50 H24 0.9336 -3.9074 -0.0391 H 1 UNK 0.0660 @BOND 1 1 10 1 2 2 23 1 3 2 25 1 4 3 22 1 5 4 24 2 6 5 7 1 7 5 9 1 8 6 18 1 9 6 24 am 10 7 8 1 11 7 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 12 15 ar 16 12 16 ar 17 13 14 ar 18 13 17 ar 19 14 18 ar 20 15 20 ar 21 16 21 ar 22 17 19 ar 23 18 22 ar 24 19 22 ar 25 20 23 ar 26 21 23 ar 27 1 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 9 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 11 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 25 50 1 @MOLECULE FDBD01112 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.0284 1.3622 0.1084 N.pl3 1 UNK -0.2656 2 N1 -1.8602 -0.9899 0.0544 N.ar 1 UNK -0.1325 3 N2 -1.1314 -2.1363 0.0107 N.ar 1 UNK -0.1553 4 N3 -3.3691 1.3180 -0.1826 N.3 1 UNK -0.2553 5 C 0.1632 0.3234 0.0296 C.ar 1 UNK 0.0263 6 C1 0.9153 -0.8599 -0.0149 C.ar 1 UNK 0.0053 7 C2 -1.2214 0.2002 0.0630 C.ar 1 UNK 0.1623 8 C3 0.8209 1.5649 0.0386 C.ar 1 UNK -0.0506 9 C4 2.3181 -0.7907 -0.0493 C.ar 1 UNK -0.0524 10 C5 2.2146 1.6229 0.0041 C.ar 1 UNK -0.0611 11 C6 0.2166 -2.0621 -0.0224 C.ar 1 UNK 0.0578 12 C7 2.9617 0.4473 -0.0397 C.ar 1 UNK -0.0611 13 H -1.6183 2.2227 0.3546 H 1 UNK 0.1675 14 H1 -3.6350 0.3614 -0.4162 H 1 UNK 0.1404 15 H2 -3.5652 1.9287 -0.9757 H 1 UNK 0.1404 16 H3 0.2709 2.4375 0.0709 H 1 UNK 0.0625 17 H4 2.8748 -1.6591 -0.0818 H 1 UNK 0.0624 18 H5 2.6927 2.5374 0.0110 H 1 UNK 0.0618 19 H6 0.7552 -2.9418 -0.0549 H 1 UNK 0.0854 20 H7 3.9924 0.4924 -0.0651 H 1 UNK 0.0618 @BOND 1 1 4 1 2 1 7 1 3 2 3 ar 4 2 7 ar 5 3 11 ar 6 5 6 ar 7 5 7 ar 8 5 8 ar 9 6 9 ar 10 6 11 ar 11 8 10 ar 12 9 12 ar 13 10 12 ar 14 1 13 1 15 4 14 1 16 4 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBD01113 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9775 0.1218 1.0508 O.3 1 UNK -0.3094 2 O1 1.6543 -0.4579 -1.9075 O.3 1 UNK -0.3803 3 O2 4.5552 -1.3326 0.0379 O.3 1 UNK -0.3862 4 O3 2.4892 2.8551 0.8914 O.3 1 UNK -0.3924 5 O4 -4.3655 -0.6875 -0.0105 O.3 1 UNK -0.4780 6 N 0.1917 -1.2933 0.3616 N.ar 1 UNK -0.1332 7 N1 -1.8014 -2.3050 0.3730 N.ar 1 UNK -0.2974 8 N2 -0.5179 1.0031 0.0020 N.ar 1 UNK -0.1509 9 N3 -2.9463 1.1692 -0.1746 N.ar 1 UNK -0.1775 10 N4 -1.5754 3.0609 -0.3471 N.pl3 1 UNK -0.3272 11 C 2.3722 -1.1689 -0.9072 C.3 1 UNK 0.1728 12 C1 1.6393 -1.1308 0.4305 C.3 1 UNK 0.2980 13 C2 3.6465 -0.4197 -0.5741 C.3 1 UNK 0.1183 14 C3 3.1974 0.6148 0.4599 C.3 1 UNK 0.1169 15 C4 2.9047 1.9814 -0.1437 C.3 1 UNK 0.0732 16 C5 -0.7410 -0.3093 0.1677 C.ar 1 UNK 0.3404 17 C6 -0.5000 -2.4742 0.4785 C.ar 1 UNK 0.2499 18 C7 -1.9663 -0.9566 0.1786 C.ar 1 UNK 0.1992 19 C8 -3.0969 -0.1660 -0.0010 C.ar 1 UNK 0.2501 20 C9 -1.6847 1.6635 -0.1625 C.ar 1 UNK 0.2212 21 C10 -5.4327 0.2321 -0.2038 C.3 1 UNK 0.0805 22 H 0.8382 -0.9366 -2.1216 H 1 UNK 0.2103 23 H1 4.8420 -1.9900 -0.6151 H 1 UNK 0.2100 24 H2 2.2994 3.7304 0.5190 H 1 UNK 0.2095 25 H3 -2.5024 -2.9945 0.4227 H 1 UNK 0.1713 26 H4 -0.6890 3.4892 -0.3497 H 1 UNK 0.1452 27 H5 -2.3857 3.6057 -0.4730 H 1 UNK 0.1452 28 H6 2.5123 -2.1587 -1.2888 H 1 UNK 0.0716 29 H7 1.9592 -1.9788 0.9992 H 1 UNK 0.1445 30 H8 4.1242 0.0207 -1.4243 H 1 UNK 0.0649 31 H9 3.9909 0.7430 1.1661 H 1 UNK 0.0648 32 H10 3.7885 2.3671 -0.6074 H 1 UNK 0.0584 33 H11 2.1340 1.8970 -0.8811 H 1 UNK 0.0584 34 H12 -0.0505 -3.3904 0.6317 H 1 UNK 0.1600 35 H13 -6.3640 -0.2946 -0.1912 H 1 UNK 0.0660 36 H14 -5.3136 0.7236 -1.1468 H 1 UNK 0.0660 37 H15 -5.4235 0.9593 0.5811 H 1 UNK 0.0660 @BOND 1 1 12 1 2 1 14 1 3 2 11 1 4 3 13 1 5 4 15 1 6 5 19 1 7 5 21 1 8 6 12 1 9 6 16 ar 10 6 17 ar 11 7 17 ar 12 7 18 ar 13 8 16 ar 14 8 20 ar 15 9 19 ar 16 9 20 ar 17 10 20 1 18 11 12 1 19 11 13 1 20 13 14 1 21 14 15 1 22 16 18 ar 23 18 19 ar 24 2 22 1 25 3 23 1 26 4 24 1 27 7 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE FDBD01114 138 140 0 0 0 SMALL USER_CHARGES @ATOM 1 N 20.4894 -14.5621 1.8881 N.am 1 UNK -0.3280 2 C 20.2296 -13.8730 0.7627 C.2 1 UNK 0.2277 3 C1 18.8921 -14.0961 0.1199 C.3 1 UNK 0.0879 4 N1 18.0174 -12.9816 0.4334 N.am 1 UNK -0.3052 5 C2 16.8588 -12.8500 -0.2411 C.2 1 UNK 0.2338 6 C3 16.0058 -11.6707 0.1340 C.3 1 UNK 0.0996 7 N2 14.7296 -11.7149 -0.5571 N.am 1 UNK -0.3025 8 C4 13.7304 -10.9169 -0.1335 C.2 1 UNK 0.2342 9 O 13.8293 -10.1568 0.8169 O.2 1 UNK -0.2738 10 O1 21.0245 -13.0954 0.2608 O.2 1 UNK -0.2743 11 O2 16.4908 -13.6246 -1.1100 O.2 1 UNK -0.2738 12 C5 16.7418 -10.3625 -0.2155 C.3 1 UNK -0.0236 13 C6 17.7561 -10.0170 0.8909 C.3 1 UNK -0.0446 14 C7 17.0107 -9.6864 2.1979 C.3 1 UNK -0.0626 15 C8 12.4434 -11.0037 -0.9054 C.3 1 UNK 0.1023 16 C9 12.6819 -10.4856 -2.3371 C.3 1 UNK -0.0243 17 N3 11.4770 -10.0511 -0.3995 N.am 1 UNK -0.2884 18 C10 12.0859 -9.0632 -2.4209 C.3 1 UNK -0.0350 19 C11 11.2348 -8.8401 -1.1561 C.3 1 UNK 0.0156 20 C12 10.8267 -10.3038 0.7601 C.2 1 UNK 0.2373 21 C13 9.8061 -9.3366 1.3012 C.3 1 UNK 0.1086 22 N4 8.4197 -9.6887 1.0283 N.am 1 UNK -0.3017 23 C14 8.0116 -9.9740 -0.2245 C.2 1 UNK 0.2344 24 C15 6.5566 -10.3204 -0.3707 C.3 1 UNK 0.1076 25 N5 5.7989 -9.0992 -0.5790 N.am 1 UNK -0.3020 26 O3 11.0396 -11.3127 1.4129 O.2 1 UNK -0.2735 27 C16 10.1858 -7.8420 1.2396 C.3 1 UNK 0.0207 28 S 8.7254 -6.7976 1.5244 S.3 1 UNK -0.1584 29 C17 7.9488 -6.9861 -0.1091 C.3 1 UNK -0.0058 30 O4 8.7393 -9.9719 -1.2040 O.2 1 UNK -0.2737 31 C18 6.3316 -11.2779 -1.5588 C.3 1 UNK 0.0506 32 C19 6.7282 -12.6737 -1.1716 C.2 1 UNK 0.2127 33 O5 5.8804 -13.5484 -1.1052 O.2 1 UNK -0.2760 34 N6 8.0294 -12.8980 -0.9133 N.am 1 UNK -0.3293 35 C20 4.4550 -9.1346 -0.4833 C.2 1 UNK 0.2340 36 C21 3.7461 -7.8287 -0.7148 C.3 1 UNK 0.0999 37 O6 3.8238 -10.1478 -0.2264 O.2 1 UNK -0.2738 38 C22 2.2098 -7.9702 -0.6824 C.3 1 UNK -0.0177 39 C23 1.6685 -7.7582 0.7444 C.3 1 UNK 0.0259 40 C24 0.7716 -6.5543 0.7577 C.2 1 UNK 0.2106 41 N7 1.2929 -5.3895 0.3311 N.am 1 UNK -0.3293 42 O7 -0.3802 -6.6619 1.1445 O.2 1 UNK -0.2760 43 N8 4.2143 -6.8532 0.2532 N.am 1 UNK -0.3025 44 C25 3.8403 -3.2977 0.2625 C.3 1 UNK -0.0512 45 C26 4.5091 -4.0467 1.4323 C.3 1 UNK -0.0171 46 C27 5.6232 -4.9874 0.9191 C.3 1 UNK 0.1020 47 C28 5.1029 -5.9219 -0.1413 C.2 1 UNK 0.2342 48 C29 2.7971 -2.3007 0.8014 C.3 1 UNK -0.0650 49 N9 9.8306 -3.3734 0.5577 N.am 1 UNK -0.3037 50 C30 10.0371 -4.4668 -0.2074 C.2 1 UNK 0.2136 51 C31 8.9632 -4.9322 -1.1533 C.3 1 UNK 0.0247 52 C32 8.9014 -6.4709 -1.2044 C.3 1 UNK -0.0357 53 C33 7.4452 -3.3940 1.1517 C.2 1 UNK 0.2343 54 O8 7.2267 -3.2294 2.3409 O.2 1 UNK -0.2738 55 C34 8.5748 -2.6410 0.5053 C.3 1 UNK 0.1033 56 N10 6.7210 -4.2123 0.3613 N.am 1 UNK -0.3022 57 O9 5.4947 -5.8196 -1.2931 O.2 1 UNK -0.2738 58 C35 8.2490 -2.0879 -0.8982 C.3 1 UNK -0.0007 59 C36 5.9582 -1.8135 -1.9281 C.ar 1 UNK -0.0550 60 C37 6.8629 -1.4518 -0.9275 C.ar 1 UNK -0.0449 61 C38 4.6924 -1.2234 -1.9701 C.ar 1 UNK -0.0197 62 C39 4.3174 -0.2868 -1.0028 C.ar 1 UNK 0.1201 63 C40 6.4956 -0.5131 0.0401 C.ar 1 UNK -0.0550 64 C41 5.2234 0.0624 0.0044 C.ar 1 UNK -0.0197 65 O10 11.0813 -5.0953 -0.1454 O.2 1 UNK -0.2758 66 O11 3.0444 0.2834 -1.0560 O.3 1 UNK -0.4951 67 C42 18.5908 -8.7989 0.4550 C.3 1 UNK -0.0626 68 C43 3.4554 -4.8290 2.2430 C.3 1 UNK -0.0603 69 C44 2.7268 1.1621 0.0311 C.3 1 UNK 0.0788 70 H 19.8149 -15.1785 2.2546 H 1 UNK 0.1450 71 H1 21.3541 -14.4501 2.3453 H 1 UNK 0.1450 72 H2 18.4633 -15.0028 0.4925 H 1 UNK 0.0558 73 H3 19.0121 -14.1702 -0.9408 H 1 UNK 0.0558 74 H4 18.2670 -12.3311 1.1289 H 1 UNK 0.1492 75 H5 15.8220 -11.7081 1.1874 H 1 UNK 0.0594 76 H6 14.5966 -12.3186 -1.3233 H 1 UNK 0.1495 77 H7 16.0302 -9.5684 -0.3043 H 1 UNK 0.0290 78 H8 17.2620 -10.4889 -1.1419 H 1 UNK 0.0290 79 H9 18.4002 -10.8555 1.0551 H 1 UNK 0.0296 80 H10 16.3652 -8.8481 2.0381 H 1 UNK 0.0232 81 H11 17.7202 -9.4495 2.9630 H 1 UNK 0.0232 82 H12 16.4290 -10.5320 2.5004 H 1 UNK 0.0232 83 H13 12.1117 -12.0190 -0.8415 H 1 UNK 0.0597 84 H14 12.1973 -11.1270 -3.0433 H 1 UNK 0.0288 85 H15 13.7276 -10.4701 -2.5632 H 1 UNK 0.0288 86 H16 11.4729 -8.9752 -3.2935 H 1 UNK 0.0281 87 H17 12.8648 -8.3323 -2.4837 H 1 UNK 0.0281 88 H18 11.5617 -7.9754 -0.6173 H 1 UNK 0.0465 89 H19 10.1996 -8.6656 -1.3631 H 1 UNK 0.0465 90 H20 9.8577 -9.4893 2.3590 H 1 UNK 0.0603 91 H21 7.7716 -9.7188 1.7688 H 1 UNK 0.1495 92 H22 6.2284 -10.8125 0.5209 H 1 UNK 0.0599 93 H23 6.2614 -8.2555 -0.7876 H 1 UNK 0.1495 94 H24 10.5924 -7.6221 0.2746 H 1 UNK 0.0399 95 H25 10.9089 -7.6385 2.0015 H 1 UNK 0.0399 96 H26 7.0391 -6.4235 -0.1366 H 1 UNK 0.0376 97 H27 7.7392 -8.0209 -0.2825 H 1 UNK 0.0376 98 H28 6.9249 -10.9580 -2.3898 H 1 UNK 0.0381 99 H29 5.2963 -11.2676 -1.8288 H 1 UNK 0.0381 100 H30 8.6786 -12.1609 -0.9796 H 1 UNK 0.1449 101 H31 8.3323 -13.7993 -0.6580 H 1 UNK 0.1449 102 H32 3.9827 -7.4907 -1.7021 H 1 UNK 0.0595 103 H33 1.9411 -8.9503 -1.0171 H 1 UNK 0.0292 104 H34 1.7843 -7.2268 -1.3236 H 1 UNK 0.0292 105 H35 2.4854 -7.6034 1.4179 H 1 UNK 0.0359 106 H36 1.1162 -8.6216 1.0516 H 1 UNK 0.0359 107 H37 2.2287 -5.3508 0.0278 H 1 UNK 0.1449 108 H38 0.7385 -4.5760 0.3223 H 1 UNK 0.1449 109 H39 3.8877 -6.8724 1.1818 H 1 UNK 0.1495 110 H40 3.3566 -4.0037 -0.3797 H 1 UNK 0.0266 111 H41 4.5880 -2.7618 -0.2841 H 1 UNK 0.0266 112 H42 4.9628 -3.3255 2.0795 H 1 UNK 0.0321 113 H43 5.9674 -5.5625 1.7532 H 1 UNK 0.0597 114 H44 2.0465 -2.8312 1.3492 H 1 UNK 0.0230 115 H45 2.3423 -1.7830 -0.0172 H 1 UNK 0.0230 116 H46 3.2779 -1.5953 1.4466 H 1 UNK 0.0230 117 H47 10.5438 -3.0659 1.1627 H 1 UNK 0.1495 118 H48 9.1737 -4.5577 -2.1333 H 1 UNK 0.0359 119 H49 8.0203 -4.5645 -0.8061 H 1 UNK 0.0359 120 H50 8.5425 -6.7813 -2.1634 H 1 UNK 0.0278 121 H51 9.8801 -6.8716 -1.0416 H 1 UNK 0.0278 122 H52 8.7091 -1.7659 1.1062 H 1 UNK 0.0598 123 H53 6.9359 -4.2855 -0.5967 H 1 UNK 0.1495 124 H54 8.2810 -2.8895 -1.6062 H 1 UNK 0.0336 125 H55 8.9726 -1.3395 -1.1458 H 1 UNK 0.0336 126 H56 6.2244 -2.5159 -2.6358 H 1 UNK 0.0621 127 H57 4.0309 -1.4805 -2.7193 H 1 UNK 0.0654 128 H58 7.1633 -0.2454 0.7801 H 1 UNK 0.0621 129 H59 4.9503 0.7489 0.7249 H 1 UNK 0.0654 130 H60 17.9433 -7.9628 0.2918 H 1 UNK 0.0232 131 H61 19.1114 -9.0290 -0.4511 H 1 UNK 0.0232 132 H62 19.2978 -8.5583 1.2213 H 1 UNK 0.0232 133 H63 2.9889 -5.5570 1.6128 H 1 UNK 0.0233 134 H64 2.7150 -4.1511 2.6135 H 1 UNK 0.0233 135 H65 3.9314 -5.3215 3.0651 H 1 UNK 0.0233 136 H66 1.7367 1.5465 -0.0986 H 1 UNK 0.0660 137 H67 3.4246 1.9730 0.0498 H 1 UNK 0.0660 138 H68 2.7820 0.6227 0.9535 H 1 UNK 0.0660 @BOND 1 2 1 am 2 3 2 1 3 4 3 1 4 5 4 am 5 6 5 1 6 6 12 1 7 7 6 1 8 8 7 am 9 8 9 2 10 2 10 2 11 5 11 2 12 12 13 1 13 13 14 1 14 15 8 1 15 15 16 1 16 17 15 1 17 18 16 1 18 17 19 1 19 19 18 1 20 20 17 am 21 21 20 1 22 21 22 1 23 22 23 am 24 23 24 1 25 24 31 1 26 24 25 1 27 20 26 2 28 27 21 1 29 28 27 1 30 29 28 1 31 23 30 2 32 31 32 1 33 32 33 2 34 32 34 am 35 25 35 am 36 35 36 1 37 36 38 1 38 35 37 2 39 38 39 1 40 39 40 1 41 40 41 am 42 40 42 2 43 36 43 1 44 45 44 1 45 45 68 1 46 46 45 1 47 43 47 am 48 47 46 1 49 44 48 1 50 49 50 am 51 50 51 1 52 52 29 1 53 51 52 1 54 53 54 2 55 55 49 1 56 55 53 1 57 55 58 1 58 46 56 1 59 56 53 am 60 47 57 2 61 58 60 1 62 60 59 ar 63 59 61 ar 64 61 62 ar 65 60 63 ar 66 62 64 ar 67 64 63 ar 68 50 65 2 69 62 66 1 70 13 67 1 71 66 69 1 72 1 70 1 73 1 71 1 74 3 72 1 75 3 73 1 76 4 74 1 77 6 75 1 78 7 76 1 79 12 77 1 80 12 78 1 81 13 79 1 82 14 80 1 83 14 81 1 84 14 82 1 85 15 83 1 86 16 84 1 87 16 85 1 88 18 86 1 89 18 87 1 90 19 88 1 91 19 89 1 92 21 90 1 93 22 91 1 94 24 92 1 95 25 93 1 96 27 94 1 97 27 95 1 98 29 96 1 99 29 97 1 100 31 98 1 101 31 99 1 102 34 100 1 103 34 101 1 104 36 102 1 105 38 103 1 106 38 104 1 107 39 105 1 108 39 106 1 109 41 107 1 110 41 108 1 111 43 109 1 112 44 110 1 113 44 111 1 114 45 112 1 115 46 113 1 116 48 114 1 117 48 115 1 118 48 116 1 119 49 117 1 120 51 118 1 121 51 119 1 122 52 120 1 123 52 121 1 124 55 122 1 125 56 123 1 126 58 124 1 127 58 125 1 128 59 126 1 129 61 127 1 130 63 128 1 131 64 129 1 132 67 130 1 133 67 131 1 134 67 132 1 135 68 133 1 136 68 134 1 137 68 135 1 138 69 136 1 139 69 137 1 140 69 138 1 @MOLECULE FDBD01115 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.4378 -2.4779 1.2462 Cl 1 UNK -0.0815 2 F 1.3768 1.9199 -1.1192 F 1 UNK -0.2035 3 O -2.4268 -3.7121 -0.8896 O.co2 1 UNK -0.5495 4 O1 -2.4776 -2.4429 0.9921 O.co2 1 UNK -0.5495 5 N 0.5324 -0.4386 0.0362 N.pl3 1 UNK -0.3109 6 C -1.8337 -0.0782 -0.4411 C.ar 1 UNK -0.0205 7 C1 -0.6314 0.3571 0.1163 C.ar 1 UNK 0.0350 8 C2 -2.9733 0.7212 -0.3531 C.ar 1 UNK -0.0535 9 C3 -2.9108 1.9561 0.2927 C.ar 1 UNK -0.0501 10 C4 -1.9293 -1.3967 -1.1375 C.3 1 UNK 0.0138 11 C5 -0.5688 1.5919 0.7621 C.ar 1 UNK -0.0400 12 C6 -1.7084 2.3913 0.8504 C.ar 1 UNK -0.0571 13 C7 1.9020 -0.1197 -0.0193 C.ar 1 UNK 0.0855 14 C8 -4.1288 2.8112 0.3876 C.3 1 UNK -0.0397 15 C9 2.8721 -0.9794 0.5042 C.ar 1 UNK 0.0649 16 C10 2.2942 1.0839 -0.6120 C.ar 1 UNK 0.1458 17 C11 -2.3033 -2.5386 -0.2150 C.2 1 UNK 0.0461 18 C12 4.2228 -0.6381 0.4359 C.ar 1 UNK -0.0414 19 C13 3.6449 1.4252 -0.6805 C.ar 1 UNK -0.0245 20 C14 4.6092 0.5642 -0.1564 C.ar 1 UNK -0.0576 21 H 0.3500 -1.4058 0.0150 H 1 UNK 0.1523 22 H1 -3.8627 0.3991 -0.7657 H 1 UNK 0.0624 23 H2 -0.9804 -1.6157 -1.5808 H 1 UNK 0.0374 24 H3 -2.7071 -1.3127 -1.8675 H 1 UNK 0.0374 25 H4 0.3207 1.9140 1.1746 H 1 UNK 0.0636 26 H5 -1.6621 3.3048 1.3283 H 1 UNK 0.0621 27 H6 -4.9486 2.3187 -0.0923 H 1 UNK 0.0278 28 H7 -3.9447 3.7489 -0.0939 H 1 UNK 0.0278 29 H8 -4.3671 2.9796 1.4171 H 1 UNK 0.0278 30 H9 4.9362 -1.2751 0.8236 H 1 UNK 0.0633 31 H10 3.9308 2.3146 -1.1189 H 1 UNK 0.0647 32 H11 5.6085 0.8168 -0.2069 H 1 UNK 0.0619 @BOND 1 1 15 1 2 2 16 1 3 3 17 ar 4 4 17 ar 5 5 7 1 6 5 13 1 7 6 7 ar 8 6 8 ar 9 6 10 1 10 7 11 ar 11 8 9 ar 12 9 12 ar 13 9 14 1 14 10 17 1 15 11 12 ar 16 13 15 ar 17 13 16 ar 18 15 18 ar 19 16 19 ar 20 18 20 ar 21 19 20 ar 22 5 21 1 23 8 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 14 27 1 29 14 28 1 30 14 29 1 31 18 30 1 32 19 31 1 33 20 32 1 @MOLECULE FDBD01116 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2513 0.8985 -2.2184 O.3 1 UNK -0.3819 2 O1 -5.0411 -2.8893 -0.0463 O.3 1 UNK -0.5066 3 O2 -6.4399 1.3542 1.6336 O.3 1 UNK -0.5066 4 O3 7.5613 -0.9925 1.1766 O.3 1 UNK -0.5068 5 N 0.2456 0.9866 -0.7906 N.4 1 UNK 0.2313 6 C 1.4535 0.3542 -0.2521 C.3 1 UNK -0.0214 7 C1 2.6984 1.0740 -0.8017 C.3 1 UNK 0.0152 8 C2 -0.9468 0.3654 -0.2389 C.3 1 UNK -0.0025 9 C3 -2.2136 1.0251 -0.7976 C.3 1 UNK 0.1199 10 C4 1.4241 -1.1296 -0.6193 C.3 1 UNK -0.0213 11 C5 3.9998 0.5208 -0.2722 C.ar 1 UNK -0.0418 12 C6 -3.4649 0.3890 -0.2327 C.ar 1 UNK -0.0072 13 C7 4.5410 1.0516 0.8874 C.ar 1 UNK -0.0549 14 C8 4.6283 -0.5075 -0.9561 C.ar 1 UNK -0.0549 15 C9 -4.3777 1.1787 0.4447 C.ar 1 UNK -0.0141 16 C10 -3.6699 -0.9689 -0.4057 C.ar 1 UNK -0.0141 17 C11 -4.8234 -1.5555 0.1150 C.ar 1 UNK 0.1207 18 C12 -5.5312 0.5923 0.9654 C.ar 1 UNK 0.1207 19 C13 5.7433 0.5407 1.3764 C.ar 1 UNK -0.0199 20 C14 5.8306 -1.0185 -0.4672 C.ar 1 UNK -0.0199 21 C15 6.3882 -0.4945 0.6991 C.ar 1 UNK 0.1169 22 C16 -5.7543 -0.7748 0.8006 C.ar 1 UNK 0.0213 23 H -1.4557 1.3013 -2.6001 H 1 UNK 0.2105 24 H1 -4.4159 -3.4137 -0.5068 H 1 UNK 0.2921 25 H2 -6.2902 2.2725 1.7444 H 1 UNK 0.2921 26 H3 7.9355 -0.6402 1.9601 H 1 UNK 0.2921 27 H4 0.2378 0.8844 -1.8054 H 1 UNK 0.2017 28 H5 0.2499 1.9741 -0.5353 H 1 UNK 0.2017 29 H6 1.4917 0.4333 0.8143 H 1 UNK 0.0851 30 H7 2.6368 2.1082 -0.5343 H 1 UNK 0.0368 31 H8 2.7033 0.9272 -1.8616 H 1 UNK 0.0368 32 H9 -0.9367 0.4712 0.8258 H 1 UNK 0.0843 33 H10 -0.9510 -0.6695 -0.5106 H 1 UNK 0.0843 34 H11 -2.1835 2.0565 -0.5142 H 1 UNK 0.0698 35 H12 1.3857 -1.2329 -1.6836 H 1 UNK 0.0284 36 H13 0.5600 -1.5874 -0.1851 H 1 UNK 0.0284 37 H14 2.3061 -1.6069 -0.2462 H 1 UNK 0.0284 38 H15 4.0595 1.8172 1.3844 H 1 UNK 0.0621 39 H16 4.2111 -0.8914 -1.8184 H 1 UNK 0.0621 40 H17 -4.2069 2.1895 0.5631 H 1 UNK 0.0658 41 H18 -2.9774 -1.5407 -0.9140 H 1 UNK 0.0658 42 H19 6.1558 0.9285 2.2392 H 1 UNK 0.0654 43 H20 6.3076 -1.7842 -0.9684 H 1 UNK 0.0654 44 H21 -6.6078 -1.2086 1.1858 H 1 UNK 0.0691 @BOND 1 1 9 1 2 2 17 1 3 3 18 1 4 4 21 1 5 5 6 1 6 5 8 1 7 6 7 1 8 6 10 1 9 7 11 1 10 8 9 1 11 9 12 1 12 11 13 ar 13 11 14 ar 14 12 15 ar 15 12 16 ar 16 13 19 ar 17 14 20 ar 18 15 18 ar 19 16 17 ar 20 17 22 ar 21 18 22 ar 22 19 21 ar 23 20 21 ar 24 1 23 1 25 2 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 5 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 10 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 19 42 1 44 20 43 1 45 22 44 1 @MOLECULE FDBD01117 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.2174 3.8322 0.4168 S.O2 1 UNK 0.0756 2 O 1.1054 2.0165 1.3922 O.2 1 UNK -0.2499 3 O1 -0.9420 4.0047 1.8301 O.2 1 UNK -0.1499 4 O2 -1.7796 4.9196 -0.3606 O.2 1 UNK -0.1499 5 O3 -1.6971 -2.2041 -2.0099 O.2 1 UNK -0.2684 6 O4 0.1046 -4.1699 1.6341 O.2 1 UNK -0.3592 7 N 3.2305 1.2849 -0.2238 N.3 1 UNK -0.2258 8 N1 2.1901 2.0959 -0.6499 N.am 1 UNK -0.2309 9 N2 0.1841 3.2455 -0.3664 N.am 1 UNK -0.1683 10 N3 -3.1720 -2.5898 -0.2795 N.am 1 UNK -0.3097 11 N4 -1.1086 -3.6864 1.1592 N.ar 1 UNK -0.0734 12 C 6.1823 0.1503 -0.7109 C.3 1 UNK -0.0518 13 C1 5.4473 -1.1670 -0.4976 C.3 1 UNK -0.0518 14 C2 5.7272 1.2901 0.1922 C.3 1 UNK -0.0386 15 C3 3.9509 -1.0886 -0.2134 C.3 1 UNK -0.0386 16 C4 4.4910 2.0207 -0.3409 C.3 1 UNK 0.0168 17 C5 3.1937 0.0135 -0.9527 C.3 1 UNK 0.0168 18 C6 1.1774 2.4040 0.2294 C.2 1 UNK 0.3327 19 C7 -2.3091 2.4544 0.2334 C.ar 1 UNK 0.1086 20 C8 -4.0336 0.2806 -0.0542 C.ar 1 UNK -0.0458 21 C9 -4.9545 -0.8824 -0.2083 C.3 1 UNK -0.0120 22 C10 -2.3438 1.4579 1.2088 C.ar 1 UNK -0.0348 23 C11 -3.1366 2.3640 -0.8859 C.ar 1 UNK -0.0348 24 C12 -4.3279 -2.0656 -0.9563 C.3 1 UNK 0.0159 25 C13 -3.2060 0.3711 1.0650 C.ar 1 UNK -0.0567 26 C14 -3.9988 1.2770 -1.0297 C.ar 1 UNK -0.0567 27 C15 -1.9110 -2.6207 -0.8720 C.2 1 UNK 0.2657 28 C16 -0.8393 -3.2173 -0.0624 C.ar 1 UNK 0.1678 29 C17 0.5136 -3.3760 -0.4088 C.ar 1 UNK 0.0125 30 C18 1.0628 -3.9794 0.6914 C.ar 1 UNK 0.1350 31 C19 2.4165 -4.4357 1.0305 C.3 1 UNK -0.0037 32 H 2.1759 2.4469 -1.5696 H 1 UNK 0.1708 33 H1 0.3196 3.5081 -1.3055 H 1 UNK 0.1782 34 H2 -3.2754 -2.9393 0.6351 H 1 UNK 0.1491 35 H3 6.0361 0.4522 -1.7270 H 1 UNK 0.0266 36 H4 7.2079 -0.0346 -0.4685 H 1 UNK 0.0266 37 H5 5.9075 -1.6625 0.3316 H 1 UNK 0.0266 38 H6 5.5253 -1.6824 -1.4320 H 1 UNK 0.0266 39 H7 6.5275 1.9947 0.2811 H 1 UNK 0.0278 40 H8 5.4633 0.8631 1.1372 H 1 UNK 0.0278 41 H9 3.8236 -0.9276 0.8367 H 1 UNK 0.0278 42 H10 3.5384 -2.0117 -0.5636 H 1 UNK 0.0278 43 H11 4.3899 2.9379 0.2007 H 1 UNK 0.0443 44 H12 4.6573 2.1579 -1.3890 H 1 UNK 0.0443 45 H13 3.6393 0.1535 -1.9154 H 1 UNK 0.0443 46 H14 2.1711 -0.2886 -1.0415 H 1 UNK 0.0443 47 H15 -5.8195 -0.5598 -0.7493 H 1 UNK 0.0328 48 H16 -5.1953 -1.2251 0.7763 H 1 UNK 0.0328 49 H17 -1.7315 1.5248 2.0368 H 1 UNK 0.0637 50 H18 -3.1109 3.1013 -1.6075 H 1 UNK 0.0637 51 H19 -5.0578 -2.8432 -1.0430 H 1 UNK 0.0465 52 H20 -4.0134 -1.7154 -1.9172 H 1 UNK 0.0465 53 H21 -3.2317 -0.3662 1.7867 H 1 UNK 0.0621 54 H22 -4.6110 1.2100 -1.8578 H 1 UNK 0.0621 55 H23 0.9830 -3.1022 -1.2861 H 1 UNK 0.0676 56 H24 2.4139 -4.8616 2.0121 H 1 UNK 0.0309 57 H25 3.0901 -3.6047 1.0041 H 1 UNK 0.0309 58 H26 2.7321 -5.1733 0.3225 H 1 UNK 0.0309 @BOND 1 1 3 2 2 1 4 2 3 1 9 1 4 1 19 1 5 2 18 2 6 5 27 2 7 6 11 ar 8 6 30 ar 9 7 8 1 10 7 16 1 11 7 17 1 12 8 18 am 13 9 18 am 14 10 24 1 15 10 27 am 16 11 28 ar 17 12 13 1 18 12 14 1 19 13 15 1 20 14 16 1 21 15 17 1 22 19 22 ar 23 19 23 ar 24 20 21 1 25 20 25 ar 26 20 26 ar 27 21 24 1 28 22 25 ar 29 23 26 ar 30 27 28 1 31 28 29 ar 32 29 30 ar 33 30 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 24 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 29 55 1 58 31 56 1 59 31 57 1 60 31 58 1 @MOLECULE FDBD01118 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7852 1.4380 -1.8586 O.3 1 UNK -0.3803 2 O1 4.6416 -0.0527 0.6586 O.3 1 UNK -0.5049 3 O2 2.7383 -2.8061 0.1503 O.3 1 UNK -0.3888 4 N -2.9945 0.5891 -0.2210 N.4 1 UNK 0.2329 5 N1 1.2188 -0.2149 -0.6066 N.ar 1 UNK -0.2477 6 C -3.9111 -0.4351 0.2910 C.3 1 UNK -0.0203 7 C1 -1.6174 0.2416 0.0860 C.3 1 UNK -0.0009 8 C2 -0.6540 1.3110 -0.4433 C.3 1 UNK 0.1363 9 C3 -5.3450 -0.0298 -0.0660 C.3 1 UNK -0.0193 10 C4 -3.5636 -1.7742 -0.3679 C.3 1 UNK -0.0193 11 C5 -3.7568 -0.5408 1.8129 C.3 1 UNK -0.0193 12 C6 0.7852 0.9637 -0.1311 C.ar 1 UNK 0.0755 13 C7 1.5342 1.8559 0.6002 C.ar 1 UNK -0.0342 14 C8 2.5052 -0.5203 -0.3251 C.ar 1 UNK 0.1081 15 C9 2.8530 1.5067 0.8694 C.ar 1 UNK -0.0165 16 C10 3.3555 0.2977 0.4014 C.ar 1 UNK 0.1403 17 C11 2.9959 -1.8296 -0.8503 C.3 1 UNK 0.0897 18 H -1.7030 1.6610 -2.0795 H 1 UNK 0.2106 19 H1 4.9773 -0.8681 0.3418 H 1 UNK 0.2922 20 H2 3.0453 -3.6732 -0.1575 H 1 UNK 0.2099 21 H3 -3.2184 1.4856 0.2109 H 1 UNK 0.2020 22 H4 -3.1008 0.6493 -1.2337 H 1 UNK 0.2020 23 H5 -1.3830 -0.6978 -0.3694 H 1 UNK 0.0843 24 H6 -1.5087 0.1783 1.1486 H 1 UNK 0.0843 25 H7 -0.9077 2.2312 0.0403 H 1 UNK 0.0713 26 H8 -5.4414 0.0409 -1.1293 H 1 UNK 0.0287 27 H9 -5.5682 0.9186 0.3762 H 1 UNK 0.0287 28 H10 -6.0268 -0.7659 0.3057 H 1 UNK 0.0287 29 H11 -3.6746 -1.6892 -1.4287 H 1 UNK 0.0287 30 H12 -4.2213 -2.5339 -0.0003 H 1 UNK 0.0287 31 H13 -2.5523 -2.0346 -0.1348 H 1 UNK 0.0287 32 H14 -4.0017 0.3988 2.2623 H 1 UNK 0.0287 33 H15 -2.7460 -0.7978 2.0519 H 1 UNK 0.0287 34 H16 -4.4150 -1.2972 2.1865 H 1 UNK 0.0287 35 H17 1.1345 2.7465 0.9349 H 1 UNK 0.0637 36 H18 3.4563 2.1423 1.4144 H 1 UNK 0.0655 37 H19 2.4761 -2.0815 -1.7510 H 1 UNK 0.0624 38 H20 4.0410 -1.7816 -1.0746 H 1 UNK 0.0624 @BOND 1 1 8 1 2 2 16 1 3 3 17 1 4 4 6 1 5 4 7 1 6 5 12 ar 7 5 14 ar 8 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 ar 14 13 15 ar 15 14 16 ar 16 14 17 1 17 15 16 ar 18 1 18 1 19 2 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 11 33 1 34 11 34 1 35 13 35 1 36 15 36 1 37 17 37 1 38 17 38 1 @MOLECULE FDBD01119 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.5929 0.0044 -0.0433 C.ar 1 UNK 0.0000 2 C1 0.4995 -0.7460 -0.4938 C.ar 1 UNK 0.0000 3 C2 -0.6758 1.4986 -0.2635 C.2 1 UNK 0.0000 4 C3 -1.6367 -0.6386 0.6289 C.ar 1 UNK 0.0000 5 O 1.5489 -0.1297 -1.1658 O.3 1 UNK 0.0000 6 C4 0.5420 -2.1245 -0.2690 C.ar 1 UNK 0.0000 7 O1 0.2968 2.1516 -0.8940 O.3 1 UNK 0.0000 8 O2 -1.6443 2.1212 0.1406 O.2 1 UNK 0.0000 9 C5 -1.5948 -2.0165 0.8547 C.ar 1 UNK 0.0000 10 Bi 2.0390 1.5826 -0.6245 Bi 1 UNK 0.0000 11 C6 -0.5024 -2.7617 0.4050 C.ar 1 UNK 0.0000 12 O3 1.7228 1.0559 1.7239 O.3 1 UNK 0.0000 13 H -2.4454 -0.0903 0.9612 H 1 UNK 0.0000 14 H1 1.3490 -2.6745 -0.6026 H 1 UNK 0.0000 15 H2 -2.3692 -2.4828 1.3526 H 1 UNK 0.0000 16 H3 -0.4670 -3.7798 0.5702 H 1 UNK 0.0000 17 H4 2.5540 0.7207 2.0949 H 1 UNK 0.0000 @BOND 1 1 2 ar 2 1 3 1 3 1 4 ar 4 2 5 1 5 2 6 ar 6 3 7 1 7 3 8 2 8 4 9 ar 9 5 10 1 10 6 11 ar 11 7 10 1 12 9 11 ar 13 10 12 1 14 4 13 1 15 6 14 1 16 9 15 1 17 11 16 1 18 12 17 1 @MOLECULE FDBD01120 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6033 -1.5449 -0.2881 O.3 1 UNK -0.4892 2 O1 -5.0952 -0.4214 0.2214 O.3 1 UNK -0.3831 3 O2 2.1058 0.5651 2.1928 O.3 1 UNK -0.4914 4 O3 3.7130 -0.0682 0.0157 O.3 1 UNK -0.4915 5 N -2.2548 1.9479 0.0508 N.4 1 UNK 0.2291 6 C -3.4857 1.2697 -0.3320 C.3 1 UNK -0.0038 7 C1 -3.9058 0.2161 0.6958 C.3 1 UNK 0.1285 8 C2 -1.8476 2.9039 -0.9699 C.3 1 UNK -0.0295 9 C3 -0.5494 3.6083 -0.5740 C.3 1 UNK 0.0127 10 C4 0.5854 2.6282 -0.4139 C.ar 1 UNK -0.0387 11 C5 -2.8425 -0.8538 0.9340 C.3 1 UNK 0.1204 12 C6 0.8278 2.0391 0.8271 C.ar 1 UNK -0.0129 13 C7 1.3927 2.3109 -1.5063 C.ar 1 UNK -0.0547 14 C8 1.8775 1.1326 0.9756 C.ar 1 UNK 0.1617 15 C9 2.4425 1.4046 -1.3577 C.ar 1 UNK -0.0160 16 C10 2.6849 0.8155 -0.1167 C.ar 1 UNK 0.1615 17 C11 -1.3397 -2.0362 -0.4799 C.ar 1 UNK 0.1209 18 C12 -0.5690 -2.4260 0.6154 C.ar 1 UNK -0.0170 19 C13 0.7184 -2.9257 0.4198 C.ar 1 UNK -0.0470 20 C14 -0.8229 -2.1463 -1.7709 C.ar 1 UNK -0.0199 21 C15 1.2352 -3.0358 -0.8711 C.ar 1 UNK -0.0586 22 C16 0.4646 -2.6461 -1.9665 C.ar 1 UNK -0.0581 23 C17 1.5427 -3.3422 1.5906 C.3 1 UNK -0.0396 24 C18 1.2351 0.9425 3.2575 C.3 1 UNK 0.0790 25 C19 4.4903 -0.3377 -1.1495 C.3 1 UNK 0.0790 26 H -5.7803 0.2473 0.0656 H 1 UNK 0.2102 27 H1 -1.5162 1.2552 0.1729 H 1 UNK 0.2014 28 H2 -2.4186 2.4522 0.9221 H 1 UNK 0.2014 29 H3 -3.3359 0.7899 -1.2766 H 1 UNK 0.0840 30 H4 -4.2625 2.0034 -0.3883 H 1 UNK 0.0840 31 H5 -4.0589 0.7197 1.6274 H 1 UNK 0.0681 32 H6 -2.6192 3.6351 -1.0923 H 1 UNK 0.0817 33 H7 -1.6833 2.3756 -1.8857 H 1 UNK 0.0817 34 H8 -0.7004 4.1197 0.3537 H 1 UNK 0.0365 35 H9 -0.2909 4.2967 -1.3512 H 1 UNK 0.0365 36 H10 -1.9371 -0.3924 1.2691 H 1 UNK 0.0725 37 H11 -3.1808 -1.5421 1.6801 H 1 UNK 0.0725 38 H12 0.2305 2.2739 1.6353 H 1 UNK 0.0658 39 H13 1.2133 2.7467 -2.4244 H 1 UNK 0.0621 40 H14 3.0399 1.1699 -2.1658 H 1 UNK 0.0655 41 H15 -0.9513 -2.3447 1.5705 H 1 UNK 0.0657 42 H16 -1.3931 -1.8580 -2.5813 H 1 UNK 0.0654 43 H17 2.1877 -3.4056 -1.0157 H 1 UNK 0.0620 44 H18 0.8470 -2.7275 -2.9216 H 1 UNK 0.0619 45 H19 0.9866 -3.1873 2.4915 H 1 UNK 0.0278 46 H20 2.4397 -2.7597 1.6206 H 1 UNK 0.0278 47 H21 1.7933 -4.3785 1.4998 H 1 UNK 0.0278 48 H22 1.5214 0.4289 4.1514 H 1 UNK 0.0660 49 H23 0.2284 0.6832 3.0040 H 1 UNK 0.0660 50 H24 1.3023 1.9986 3.4159 H 1 UNK 0.0660 51 H25 5.2590 -1.0426 -0.9103 H 1 UNK 0.0660 52 H26 4.9353 0.5703 -1.4993 H 1 UNK 0.0660 53 H27 3.8597 -0.7430 -1.9130 H 1 UNK 0.0660 @BOND 1 1 11 1 2 1 17 1 3 2 7 1 4 3 14 1 5 3 24 1 6 4 16 1 7 4 25 1 8 5 6 1 9 5 8 1 10 6 7 1 11 7 11 1 12 8 9 1 13 9 10 1 14 10 12 ar 15 10 13 ar 16 12 14 ar 17 13 15 ar 18 14 16 ar 19 15 16 ar 20 17 18 ar 21 17 20 ar 22 18 19 ar 23 19 21 ar 24 19 23 1 25 20 22 ar 26 21 22 ar 27 2 26 1 28 5 27 1 29 5 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 9 35 1 37 11 36 1 38 11 37 1 39 12 38 1 40 13 39 1 41 15 40 1 42 18 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 52 25 51 1 53 25 52 1 54 25 53 1 @MOLECULE FDBD01121 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6906 1.1468 -0.2533 O.3 1 UNK -0.3383 2 O1 -1.9016 -2.0393 -0.4485 O.3 1 UNK -0.3834 3 O2 0.8323 -2.4770 0.3336 O.3 1 UNK -0.3864 4 O3 -1.0619 2.6798 -0.2372 O.3 1 UNK -0.3627 5 O4 3.3901 0.9406 0.1868 O.3 1 UNK -0.3924 6 N -2.9116 0.5683 0.4176 N.4 1 UNK 0.2263 7 C -1.0908 -1.0580 0.2004 C.3 1 UNK 0.1304 8 C1 0.3650 -1.2557 -0.2328 C.3 1 UNK 0.1147 9 C2 -1.5960 0.3364 -0.1861 C.3 1 UNK 0.0565 10 C3 1.2316 -0.0826 0.2354 C.3 1 UNK 0.1132 11 C4 -0.6116 1.4224 0.2643 C.3 1 UNK 0.2030 12 C5 2.6639 -0.1817 -0.2803 C.3 1 UNK 0.0730 13 H -1.5892 -2.9260 -0.2097 H 1 UNK 0.2102 14 H1 0.2743 -3.2094 0.0283 H 1 UNK 0.2100 15 H2 -0.4477 3.3773 0.0405 H 1 UNK 0.2127 16 H3 4.3041 0.8906 -0.1340 H 1 UNK 0.2095 17 H4 -3.5587 -0.1586 0.1122 H 1 UNK 0.2000 18 H5 -3.2631 1.4806 0.1267 H 1 UNK 0.2000 19 H6 -2.8283 0.5443 1.4339 H 1 UNK 0.2000 20 H7 -1.1482 -1.1590 1.2641 H 1 UNK 0.0679 21 H8 0.4265 -1.2967 -1.3002 H 1 UNK 0.0648 22 H9 -1.6785 0.3847 -1.2518 H 1 UNK 0.0927 23 H10 1.2374 -0.1144 1.3049 H 1 UNK 0.0647 24 H11 -0.5630 1.4434 1.3330 H 1 UNK 0.0968 25 H12 3.1165 -1.0807 0.0828 H 1 UNK 0.0584 26 H13 2.6671 -0.2001 -1.3501 H 1 UNK 0.0584 @BOND 1 1 10 1 2 1 11 1 3 2 7 1 4 3 8 1 5 4 11 1 6 5 12 1 7 6 9 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBD01122 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2918 -1.5990 -0.4788 O.3 1 UNK -0.4892 2 O1 -3.9549 -2.2941 -0.8745 O.3 1 UNK -0.3831 3 O2 4.5774 1.1193 -1.3045 O.2 1 UNK -0.2758 4 N -3.3570 1.0289 0.6456 N.4 1 UNK 0.2307 5 N1 3.9174 -0.0534 0.6314 N.am 1 UNK -0.2857 6 C -3.7430 0.0373 -0.3492 C.3 1 UNK -0.0035 7 C1 -3.5928 -1.3926 0.1755 C.3 1 UNK 0.1285 8 C2 -3.4553 2.3769 0.1025 C.3 1 UNK -0.0283 9 C3 -2.1738 -1.7232 0.6326 C.3 1 UNK 0.1204 10 C4 -3.0927 3.3883 1.1853 C.3 1 UNK -0.0219 11 C5 -2.5447 2.5252 -1.1131 C.3 1 UNK -0.0219 12 C6 -0.0062 -1.2164 -0.2042 C.ar 1 UNK 0.1207 13 C7 0.7128 -0.4893 -1.1469 C.ar 1 UNK -0.0182 14 C8 0.5696 -1.5596 1.0143 C.ar 1 UNK -0.0182 15 C9 2.6067 -0.4418 0.3524 C.ar 1 UNK 0.0336 16 C10 2.0232 -0.1009 -0.8678 C.ar 1 UNK -0.0370 17 C11 1.8799 -1.1712 1.2935 C.ar 1 UNK -0.0370 18 C12 4.7954 0.6756 -0.1818 C.2 1 UNK 0.2141 19 C13 6.1296 0.8902 0.4878 C.3 1 UNK 0.0125 20 H -4.8555 -2.0953 -1.1751 H 1 UNK 0.2102 21 H1 -2.3944 0.8548 0.9344 H 1 UNK 0.2017 22 H2 -3.9881 0.9525 1.4433 H 1 UNK 0.2017 23 H3 4.2695 -0.3256 1.5096 H 1 UNK 0.1548 24 H4 -3.1222 0.1550 -1.2127 H 1 UNK 0.0841 25 H5 -4.7741 0.1942 -0.5883 H 1 UNK 0.0841 26 H6 -4.2286 -1.4889 1.0307 H 1 UNK 0.0681 27 H7 -4.4600 2.5610 -0.2163 H 1 UNK 0.0845 28 H8 -1.8774 -1.0439 1.4044 H 1 UNK 0.0725 29 H9 -2.1387 -2.7223 1.0141 H 1 UNK 0.0725 30 H10 -2.0891 3.2152 1.5134 H 1 UNK 0.0284 31 H11 -3.7621 3.2801 2.0130 H 1 UNK 0.0284 32 H12 -3.1726 4.3790 0.7891 H 1 UNK 0.0284 33 H13 -1.5305 2.3460 -0.8230 H 1 UNK 0.0284 34 H14 -2.6334 3.5163 -1.5064 H 1 UNK 0.0284 35 H15 -2.8318 1.8172 -1.8623 H 1 UNK 0.0284 36 H16 0.2788 -0.2382 -2.0489 H 1 UNK 0.0655 37 H17 0.0298 -2.0993 1.7089 H 1 UNK 0.0655 38 H18 2.5609 0.4386 -1.5641 H 1 UNK 0.0637 39 H19 2.3116 -1.4235 2.1963 H 1 UNK 0.0637 40 H20 6.7695 1.4487 -0.1629 H 1 UNK 0.0323 41 H21 6.5779 -0.0575 0.7016 H 1 UNK 0.0323 42 H22 5.9880 1.4317 1.3998 H 1 UNK 0.0323 @BOND 1 1 9 1 2 1 12 1 3 2 7 1 4 3 18 2 5 4 6 1 6 4 8 1 7 5 15 1 8 5 18 am 9 6 7 1 10 7 9 1 11 8 10 1 12 8 11 1 13 12 13 ar 14 12 14 ar 15 13 16 ar 16 14 17 ar 17 15 16 ar 18 15 17 ar 19 18 19 1 20 2 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 11 34 1 35 11 35 1 36 13 36 1 37 14 37 1 38 16 38 1 39 17 39 1 40 19 40 1 41 19 41 1 42 19 42 1 @MOLECULE FDBD01123 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.2215 -1.9618 -0.3840 S.O2 1 UNK 0.1317 2 O 0.6471 -1.9141 -1.7149 O.2 1 UNK -0.1304 3 O1 2.0273 -3.0950 0.0279 O.2 1 UNK -0.1304 4 O2 -2.9046 0.6417 -1.9624 O.2 1 UNK -0.1731 5 N -3.5171 0.3158 0.2417 N.ar 1 UNK -0.0986 6 N1 -0.0019 -1.6959 0.7745 N.pl3 1 UNK -0.0917 7 N2 -1.4519 -0.5119 -0.6491 N.ar 1 UNK 0.0945 8 N3 4.5540 2.9072 0.3537 N.pl3 1 UNK -0.3580 9 C 2.2128 -0.5146 -0.1651 C.ar 1 UNK 0.1289 10 C1 -1.2018 -0.9892 0.5242 C.ar 1 UNK 0.3411 11 C2 -4.7754 1.0321 0.0637 C.3 1 UNK 0.1484 12 C3 -3.2065 -0.2119 1.4784 C.ar 1 UNK 0.1786 13 C4 -2.0724 -0.8763 1.7024 C.ar 1 UNK 0.0922 14 C5 3.2521 -0.5395 0.7488 C.ar 1 UNK -0.0314 15 C6 1.9303 0.6170 -0.9103 C.ar 1 UNK -0.0314 16 C7 -2.6392 0.1746 -0.8535 C.ar 1 UNK 0.6183 17 C8 4.0333 0.6029 0.9226 C.ar 1 UNK -0.0391 18 C9 2.7118 1.7593 -0.7366 C.ar 1 UNK -0.0391 19 C10 3.7633 1.7523 0.1798 C.ar 1 UNK 0.0247 20 C11 -4.5827 2.5073 0.3583 C.3 1 UNK -0.0054 21 H 0.1364 -2.0590 1.6791 H 1 UNK 0.3257 22 H1 5.2963 2.9028 1.0004 H 1 UNK 0.1423 23 H2 4.3636 3.7178 -0.1716 H 1 UNK 0.1423 24 H3 -5.5085 0.6308 0.7319 H 1 UNK 0.1023 25 H4 -5.1030 0.9174 -0.9484 H 1 UNK 0.1023 26 H5 -3.8741 -0.0882 2.2556 H 1 UNK 0.1374 27 H6 -1.8278 -1.2759 2.6219 H 1 UNK 0.0757 28 H7 3.4467 -1.3932 1.2951 H 1 UNK 0.0638 29 H8 1.1507 0.6157 -1.5865 H 1 UNK 0.0638 30 H9 4.8111 0.5978 1.6008 H 1 UNK 0.0636 31 H10 2.5120 2.6096 -1.2862 H 1 UNK 0.0636 32 H11 -4.2549 2.6292 1.3695 H 1 UNK 0.0290 33 H12 -5.5100 3.0229 0.2194 H 1 UNK 0.0290 34 H13 -3.8473 2.9106 -0.3061 H 1 UNK 0.0290 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 9 1 5 4 16 2 6 5 11 1 7 5 12 ar 8 5 16 ar 9 6 10 1 10 7 10 ar 11 7 16 ar 12 8 19 1 13 9 14 ar 14 9 15 ar 15 10 13 ar 16 11 20 1 17 12 13 ar 18 14 17 ar 19 15 18 ar 20 17 19 ar 21 18 19 ar 22 6 21 1 23 8 22 1 24 8 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 17 30 1 32 18 31 1 33 20 32 1 34 20 33 1 35 20 34 1 @MOLECULE FDBD01124 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.5093 -2.1522 -0.0341 S.O2 1 UNK 0.0736 2 O 2.3819 -2.7871 0.9466 O.2 1 UNK -0.1499 3 O1 1.4753 -2.6828 -1.3915 O.2 1 UNK -0.1499 4 O2 -1.1711 0.1724 1.8797 O.3 1 UNK -0.4875 5 O3 -3.0361 1.6849 0.4896 O.3 1 UNK -0.4771 6 N -0.0874 -2.1200 0.6124 N.pl3 1 UNK -0.1963 7 N1 -1.4186 -1.6464 -1.2682 N.ar 1 UNK -0.2155 8 N2 2.9504 3.6116 -0.2782 N.pl3 1 UNK -0.3580 9 N3 -2.8932 0.2588 -1.3262 N.ar 1 UNK -0.1982 10 C 1.9321 -0.4598 -0.1058 C.ar 1 UNK 0.1087 11 C1 -1.0593 -1.2739 -0.0263 C.ar 1 UNK 0.1870 12 C2 2.5527 0.1508 0.9843 C.ar 1 UNK -0.0333 13 C3 1.6497 0.2819 -1.2530 C.ar 1 UNK -0.0333 14 C4 -1.5569 -0.1717 0.6289 C.ar 1 UNK 0.2234 15 C5 2.8904 1.5029 0.9272 C.ar 1 UNK -0.0392 16 C6 1.9876 1.6341 -1.3099 C.ar 1 UNK -0.0392 17 C7 2.6079 2.2445 -0.2198 C.ar 1 UNK 0.0247 18 C8 -2.4828 0.5675 -0.0787 C.ar 1 UNK 0.2626 19 C9 -2.3290 -0.8447 -1.8531 C.ar 1 UNK 0.1221 20 C10 -1.9196 -0.3707 2.9708 C.3 1 UNK 0.0792 21 C11 -3.9833 2.3999 -0.2948 C.3 1 UNK 0.0805 22 H -0.3275 -2.6650 1.3963 H 1 UNK 0.1754 23 H1 3.3882 4.0427 0.4910 H 1 UNK 0.1423 24 H2 2.7516 4.1347 -1.0882 H 1 UNK 0.1423 25 H3 2.7619 -0.3979 1.8329 H 1 UNK 0.0638 26 H4 1.1908 -0.1697 -2.0595 H 1 UNK 0.0638 27 H5 3.3493 1.9546 1.7337 H 1 UNK 0.0636 28 H6 1.7786 2.1829 -2.1585 H 1 UNK 0.0636 29 H7 -2.6260 -1.1036 -2.8069 H 1 UNK 0.1049 30 H8 -1.5095 -0.0193 3.8945 H 1 UNK 0.0660 31 H9 -1.8687 -1.4391 2.9415 H 1 UNK 0.0660 32 H10 -2.9405 -0.0600 2.8927 H 1 UNK 0.0660 33 H11 -4.3384 3.2448 0.2574 H 1 UNK 0.0660 34 H12 -4.8058 1.7584 -0.5332 H 1 UNK 0.0660 35 H13 -3.5181 2.7343 -1.1985 H 1 UNK 0.0660 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 10 1 5 4 14 1 6 4 20 1 7 5 18 1 8 5 21 1 9 6 11 1 10 7 11 ar 11 7 19 ar 12 8 17 1 13 9 18 ar 14 9 19 ar 15 10 12 ar 16 10 13 ar 17 11 14 ar 18 12 15 ar 19 13 16 ar 20 14 18 ar 21 15 17 ar 22 16 17 ar 23 6 22 1 24 8 23 1 25 8 24 1 26 12 25 1 27 13 26 1 28 15 27 1 29 16 28 1 30 19 29 1 31 20 30 1 32 20 31 1 33 20 32 1 34 21 33 1 35 21 34 1 36 21 35 1 @MOLECULE FDBD01125 71 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C 11.7726 -9.6777 1.5377 C.ar 1 UNK -0.0579 2 C1 11.8731 -11.0545 1.7468 C.ar 1 UNK -0.0196 3 C2 13.0059 -11.7497 1.3164 C.ar 1 UNK 0.1234 4 C3 12.8188 -8.9956 0.9134 C.ar 1 UNK -0.0551 5 C4 13.9638 -9.6824 0.4994 C.ar 1 UNK -0.0061 6 C5 14.0512 -11.0667 0.6834 C.ar 1 UNK 0.0098 7 C6 15.2839 -11.7934 0.1923 C.2 1 UNK -0.1226 8 C7 15.1258 -8.9222 -0.1476 C.3 1 UNK 0.0956 9 C8 15.7682 -9.7708 -1.2725 C.3 1 UNK 0.0199 10 C9 16.2337 -11.0870 -0.6936 C.2 1 UNK -0.0078 11 C10 17.4453 -11.5890 -0.9706 C.2 1 UNK 0.1939 12 C11 16.8402 -8.9456 -2.0251 C.3 1 UNK -0.0314 13 C12 18.2921 -9.3455 -1.6982 C.3 1 UNK 0.0499 14 C13 18.4133 -10.8711 -1.8727 C.3 1 UNK 0.1491 15 C14 19.8194 -11.2644 -1.5135 C.2 1 UNK -0.0829 16 C15 20.4575 -10.7045 -0.3047 C.1 1 UNK -0.1209 17 C16 19.9093 -9.6276 0.2787 C.2 1 UNK 0.2382 18 C17 18.6793 -8.9336 -0.2560 C.3 1 UNK 0.0554 19 C18 21.6814 -11.3456 0.2303 C.2 1 UNK -0.0417 20 N 22.3076 -10.8083 1.2969 N.pl3 1 UNK -0.3175 21 C19 23.5155 -11.4364 1.8014 C.3 1 UNK 0.0347 22 N1 24.6975 -10.7411 1.2710 N.4 1 UNK 0.2485 23 C20 25.9078 -11.2354 1.9458 C.3 1 UNK -0.0302 24 C21 27.0343 -11.2799 0.8978 C.3 1 UNK -0.0077 25 C22 26.3466 -11.1259 -0.4690 C.3 1 UNK -0.0077 26 C23 24.8425 -10.9908 -0.1723 C.3 1 UNK -0.0302 27 N2 18.8539 -7.4734 -0.1033 N.4 1 UNK 0.2394 28 C24 17.6527 -6.6843 -0.4136 C.3 1 UNK -0.0426 29 C25 20.0101 -6.9408 -0.8425 C.3 1 UNK -0.0426 30 C26 14.6325 -7.5755 -0.7186 C.3 1 UNK -0.0313 31 O 16.0843 -8.6671 0.8825 O.3 1 UNK -0.3836 32 O1 13.0827 -13.1229 1.5205 O.3 1 UNK -0.5062 33 O2 15.4815 -12.9506 0.5262 O.3 1 UNK -0.8283 34 O3 17.8103 -12.7009 -0.4602 O.2 1 UNK -0.2890 35 O4 20.4202 -12.0492 -2.2296 O.3 1 UNK -0.8242 36 O5 22.1029 -12.3571 -0.3082 O.3 1 UNK -0.8120 37 O6 20.4339 -9.1298 1.3359 O.2 1 UNK -0.2782 38 O7 18.1256 -11.2292 -3.2290 O.3 1 UNK -0.3765 39 H 10.9295 -9.1669 1.8430 H 1 UNK 0.0619 40 H1 11.1084 -11.5601 2.2207 H 1 UNK 0.0654 41 H2 12.7463 -7.9782 0.7566 H 1 UNK 0.0621 42 H3 15.0567 -10.0261 -2.0297 H 1 UNK 0.0381 43 H4 16.7106 -7.9148 -1.7690 H 1 UNK 0.0278 44 H5 16.6971 -9.1357 -3.0683 H 1 UNK 0.0278 45 H6 18.9623 -8.8375 -2.3598 H 1 UNK 0.0396 46 H7 17.8409 -9.2555 0.3257 H 1 UNK 0.0946 47 H8 21.9497 -9.9992 1.7287 H 1 UNK 0.1501 48 H9 23.5382 -12.4609 1.4936 H 1 UNK 0.1040 49 H10 23.5228 -11.3806 2.8699 H 1 UNK 0.1040 50 H11 24.5777 -9.7416 1.4356 H 1 UNK 0.2050 51 H12 25.7336 -12.2159 2.3372 H 1 UNK 0.0815 52 H13 26.1746 -10.5943 2.7599 H 1 UNK 0.0815 53 H14 27.5539 -12.2139 0.9496 H 1 UNK 0.0319 54 H15 27.7552 -10.5067 1.0636 H 1 UNK 0.0319 55 H16 26.5300 -11.9871 -1.0769 H 1 UNK 0.0319 56 H17 26.7193 -10.2766 -1.0026 H 1 UNK 0.0319 57 H18 24.3347 -11.8939 -0.4397 H 1 UNK 0.0815 58 H19 24.4170 -10.1887 -0.7384 H 1 UNK 0.0815 59 H20 19.0367 -7.3645 0.8943 H 1 UNK 0.2035 60 H21 17.4270 -6.7731 -1.4558 H 1 UNK 0.0778 61 H22 17.8291 -5.6567 -0.1731 H 1 UNK 0.0778 62 H23 16.8279 -7.0489 0.1623 H 1 UNK 0.0778 63 H24 19.8400 -7.0448 -1.8938 H 1 UNK 0.0778 64 H25 20.8900 -7.4843 -0.5681 H 1 UNK 0.0778 65 H26 20.1407 -5.9062 -0.6030 H 1 UNK 0.0778 66 H27 14.1905 -6.9963 0.0650 H 1 UNK 0.0261 67 H28 13.9050 -7.7568 -1.4820 H 1 UNK 0.0261 68 H29 15.4601 -7.0399 -1.1347 H 1 UNK 0.0261 69 H30 15.6734 -8.1355 1.5821 H 1 UNK 0.2106 70 H31 12.3793 -13.5735 1.9449 H 1 UNK 0.2922 71 H32 17.2165 -10.9697 -3.4460 H 1 UNK 0.2112 @BOND 1 1 2 ar 2 2 3 ar 3 3 6 ar 4 3 32 1 5 1 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 7 10 2 10 7 33 0 11 5 8 1 12 8 30 1 13 8 31 1 14 8 9 1 15 9 10 1 16 10 11 0 17 11 14 1 18 11 34 2 19 9 12 1 20 12 13 1 21 13 14 1 22 14 15 1 23 14 38 1 24 15 16 2 25 15 35 0 26 16 17 0 27 16 19 2 28 17 18 1 29 17 37 2 30 18 13 1 31 18 27 1 32 19 20 1 33 19 36 0 34 20 21 1 35 21 22 1 36 22 23 1 37 23 24 1 38 24 25 1 39 25 26 1 40 26 22 1 41 27 28 1 42 27 29 1 43 1 39 1 44 2 40 1 45 4 41 1 46 9 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 21 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 28 60 1 65 28 61 1 66 28 62 1 67 29 63 1 68 29 64 1 69 29 65 1 70 30 66 1 71 30 67 1 72 30 68 1 73 31 69 1 74 32 70 1 75 38 71 1 @MOLECULE FDBD01126 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C 12.6650 -8.8070 0.3296 C.ar 1 UNK 0.1488 2 C1 12.6477 -10.1807 0.3413 C.ar 1 UNK 0.1676 3 N 13.6277 -10.9235 -0.3538 N.am 1 UNK -0.2796 4 C2 14.5967 -10.2676 -1.0483 C.2 1 UNK 0.3331 5 N1 14.6368 -8.8995 -1.0725 N.am 1 UNK -0.2622 6 C3 13.7473 -8.0956 -0.4344 C.2 1 UNK 0.2820 7 N2 11.6251 -8.3767 1.0613 N.ar 1 UNK -0.3389 8 C4 10.9636 -9.4637 1.5267 C.ar 1 UNK 0.0963 9 N3 11.5999 -10.5738 1.0823 N.ar 1 UNK -0.2179 10 O 13.7821 -6.8763 -0.4533 O.2 1 UNK -0.2652 11 O1 15.4387 -10.9109 -1.6562 O.2 1 UNK -0.2462 12 C5 15.6952 -8.2589 -1.8366 C.3 1 UNK 0.0196 13 C6 13.5904 -12.3747 -0.3193 C.3 1 UNK 0.0181 14 C7 17.0575 -10.3966 0.9184 C.3 1 UNK -0.0417 15 N4 18.1883 -9.6947 0.2954 N.4 1 UNK 0.2385 16 C8 19.4303 -10.1068 0.9715 C.3 1 UNK -0.0071 17 C9 20.6766 -9.4283 0.3659 C.3 1 UNK 0.0841 18 O2 21.8563 -9.9562 0.9774 O.3 1 UNK -0.3898 19 C10 17.9744 -8.2469 0.4387 C.3 1 UNK -0.0417 20 C11 18.2386 -10.0479 -1.1313 C.3 1 UNK -0.0417 21 H 11.3853 -7.4369 1.2300 H 1 UNK 0.1670 22 H1 10.1187 -9.4485 2.1190 H 1 UNK 0.1027 23 H2 16.3168 -9.0074 -2.2819 H 1 UNK 0.0458 24 H3 16.2844 -7.6468 -1.1861 H 1 UNK 0.0458 25 H4 15.2633 -7.6511 -2.6040 H 1 UNK 0.0458 26 H5 12.7603 -12.6961 0.2744 H 1 UNK 0.0458 27 H6 14.4989 -12.7448 0.1079 H 1 UNK 0.0458 28 H7 13.4845 -12.7525 -1.3148 H 1 UNK 0.0458 29 H8 17.0114 -10.1466 1.9578 H 1 UNK 0.0778 30 H9 17.1906 -11.4529 0.8112 H 1 UNK 0.0778 31 H10 16.1471 -10.1014 0.4399 H 1 UNK 0.0778 32 H11 19.5368 -11.1675 0.8799 H 1 UNK 0.0837 33 H12 19.3602 -9.8094 1.9969 H 1 UNK 0.0837 34 H13 20.6273 -8.3736 0.5394 H 1 UNK 0.0610 35 H14 20.7075 -9.6176 -0.6868 H 1 UNK 0.0610 36 H15 21.8299 -9.7853 1.9319 H 1 UNK 0.2096 37 H16 17.9382 -7.9928 1.4775 H 1 UNK 0.0778 38 H17 17.0504 -7.9750 -0.0274 H 1 UNK 0.0778 39 H18 18.7789 -7.7194 -0.0297 H 1 UNK 0.0778 40 H19 18.3943 -11.1017 -1.2326 H 1 UNK 0.0778 41 H20 19.0433 -9.5217 -1.6008 H 1 UNK 0.0778 42 H21 17.3148 -9.7773 -1.5985 H 1 UNK 0.0778 @BOND 1 1 2 ar 2 1 6 1 3 1 7 ar 4 2 3 1 5 2 9 ar 6 3 4 am 7 3 13 1 8 4 5 am 9 4 11 2 10 5 6 am 11 5 12 1 12 6 10 2 13 7 8 ar 14 8 9 ar 15 14 15 1 16 15 16 1 17 15 19 1 18 15 20 1 19 16 17 1 20 17 18 1 21 7 21 1 22 8 22 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 16 32 1 33 16 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 @MOLECULE FDBD01127 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.6158 0.0651 1.1953 S.O2 1 UNK 0.0609 2 P -0.8715 2.8302 2.2777 P.3 1 UNK -0.0145 3 O -0.2062 2.1771 0.9600 O.3 1 UNK -0.3609 4 O1 -3.3824 0.6756 -1.7224 O.3 1 UNK -0.4447 5 O2 -5.6037 -0.4544 -3.4526 O.3 1 UNK -0.3760 6 O3 4.7070 0.8534 1.7375 O.2 1 UNK -0.1528 7 O4 2.8356 -0.7786 2.0818 O.2 1 UNK -0.1528 8 O5 0.3571 2.8311 3.3290 O.3 1 UNK -0.5770 9 O6 -1.0342 4.3929 1.8946 O.3 1 UNK -0.5770 10 O7 -3.7303 0.8785 0.5388 O.2 1 UNK -0.2265 11 O8 -2.1207 2.1550 2.7632 O.2 1 UNK -0.6377 12 N 2.5542 1.0883 0.2977 N.3 1 UNK -0.1738 13 N1 -1.7211 0.1112 -0.3292 N.am 1 UNK -0.2754 14 N2 5.9155 -3.4630 -3.0376 N.pl3 1 UNK -0.3580 15 C 0.2146 0.8144 1.0226 C.3 1 UNK 0.0948 16 C1 -1.0239 -0.1036 0.9231 C.3 1 UNK 0.0579 17 C2 1.2312 0.5452 -0.0899 C.3 1 UNK 0.0488 18 C3 3.1488 1.9293 -0.7738 C.3 1 UNK 0.0229 19 C4 -0.6926 -1.6027 1.0556 C.3 1 UNK -0.0066 20 C5 2.4016 3.2589 -0.9343 C.3 1 UNK -0.0323 21 C6 -1.8814 -2.4637 1.4030 C.ar 1 UNK -0.0455 22 C7 -4.7019 1.1527 -1.9622 C.3 1 UNK 0.1299 23 C8 4.2969 -0.9808 -0.0611 C.ar 1 UNK 0.1056 24 C9 2.4227 4.0952 0.3459 C.3 1 UNK -0.0615 25 C10 2.9263 4.0730 -2.1178 C.3 1 UNK -0.0615 26 C11 -4.7868 1.7668 -3.3381 C.3 1 UNK 0.0101 27 C12 -3.0118 0.5828 -0.4104 C.2 1 UNK 0.4009 28 C13 -5.6406 -0.0303 -2.0789 C.3 1 UNK 0.0848 29 C14 -4.9225 0.5444 -4.2238 C.3 1 UNK 0.0513 30 C15 -2.2003 -2.7064 2.7391 C.ar 1 UNK -0.0585 31 C16 -2.6624 -3.0170 0.3882 C.ar 1 UNK -0.0585 32 C17 5.4658 -0.6049 -0.7231 C.ar 1 UNK -0.0336 33 C18 3.6654 -2.1808 -0.3878 C.ar 1 UNK -0.0336 34 C19 -3.2997 -3.5024 3.0606 C.ar 1 UNK -0.0615 35 C20 -3.7619 -3.8130 0.7097 C.ar 1 UNK -0.0615 36 C21 6.0032 -1.4292 -1.7116 C.ar 1 UNK -0.0392 37 C22 4.2029 -3.0052 -1.3765 C.ar 1 UNK -0.0392 38 C23 -4.0806 -4.0556 2.0459 C.ar 1 UNK -0.0617 39 C24 5.3718 -2.6294 -2.0382 C.ar 1 UNK 0.0247 40 H -1.2458 -0.0912 -1.1673 H 1 UNK 0.1524 41 H1 6.7406 -3.1978 -3.5047 H 1 UNK 0.1423 42 H2 5.4699 -4.3101 -3.2681 H 1 UNK 0.1423 43 H3 0.6975 0.6084 1.9550 H 1 UNK 0.0631 44 H4 -1.6458 0.1639 1.7517 H 1 UNK 0.0528 45 H5 1.3129 -0.5098 -0.2489 H 1 UNK 0.0470 46 H6 0.9038 1.0210 -0.9906 H 1 UNK 0.0470 47 H7 3.1052 1.3936 -1.6990 H 1 UNK 0.0446 48 H8 4.1608 2.1469 -0.5029 H 1 UNK 0.0446 49 H9 0.0430 -1.7184 1.8240 H 1 UNK 0.0332 50 H10 -0.3424 -1.9288 0.0986 H 1 UNK 0.0332 51 H11 1.3827 3.0027 -1.1370 H 1 UNK 0.0308 52 H12 -4.9432 1.8345 -1.1736 H 1 UNK 0.0758 53 H13 3.4311 4.3685 0.5768 H 1 UNK 0.0233 54 H14 2.0146 3.5228 1.1526 H 1 UNK 0.0233 55 H15 1.8371 4.9794 0.2040 H 1 UNK 0.0233 56 H16 3.9464 4.3431 -1.9406 H 1 UNK 0.0233 57 H17 2.3371 4.9591 -2.2304 H 1 UNK 0.0233 58 H18 2.8625 3.4865 -3.0104 H 1 UNK 0.0233 59 H19 -3.9010 2.3195 -3.5720 H 1 UNK 0.0324 60 H20 -5.5870 2.4686 -3.4476 H 1 UNK 0.0324 61 H21 -5.3148 -0.8238 -1.4393 H 1 UNK 0.0597 62 H22 -6.6343 0.2370 -1.7856 H 1 UNK 0.0597 63 H23 -5.4902 0.7847 -5.0984 H 1 UNK 0.0561 64 H24 -3.9632 0.1940 -4.5430 H 1 UNK 0.0561 65 H25 -1.6227 -2.2969 3.4899 H 1 UNK 0.0620 66 H26 -2.4268 -2.8374 -0.6004 H 1 UNK 0.0620 67 H27 5.9329 0.2830 -0.4815 H 1 UNK 0.0638 68 H28 2.8006 -2.4588 0.1019 H 1 UNK 0.0638 69 H29 -3.5353 -3.6820 4.0492 H 1 UNK 0.0618 70 H30 -4.3396 -4.2224 -0.0411 H 1 UNK 0.0618 71 H31 6.8680 -1.1512 -2.2014 H 1 UNK 0.0636 72 H32 3.7357 -3.8930 -1.6183 H 1 UNK 0.0636 73 H33 -4.8941 -4.6444 2.2837 H 1 UNK 0.0618 @BOND 1 1 6 2 2 1 7 2 3 1 12 1 4 1 23 1 5 2 3 1 6 2 8 1 7 2 9 1 8 2 11 2 9 3 15 1 10 4 22 1 11 4 27 1 12 5 28 1 13 5 29 1 14 10 27 2 15 12 17 1 16 12 18 1 17 13 16 1 18 13 27 am 19 14 39 1 20 15 16 1 21 15 17 1 22 16 19 1 23 18 20 1 24 19 21 1 25 20 24 1 26 20 25 1 27 21 30 ar 28 21 31 ar 29 22 26 1 30 22 28 1 31 23 32 ar 32 23 33 ar 33 26 29 1 34 30 34 ar 35 31 35 ar 36 32 36 ar 37 33 37 ar 38 34 38 ar 39 35 38 ar 40 36 39 ar 41 37 39 ar 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 16 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 18 48 1 51 19 49 1 52 19 50 1 53 20 51 1 54 22 52 1 55 24 53 1 56 24 54 1 57 24 55 1 58 25 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 26 60 1 63 28 61 1 64 28 62 1 65 29 63 1 66 29 64 1 67 30 65 1 68 31 66 1 69 32 67 1 70 33 68 1 71 34 69 1 72 35 70 1 73 36 71 1 74 37 72 1 75 38 73 1 @MOLECULE FDBD01128 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 P 4.9765 -0.0028 0.4054 P.3 1 UNK -0.0128 2 O 0.4037 0.2008 1.7117 O.2 1 UNK -0.2719 3 O1 3.4161 -0.1193 -0.0065 O.3 1 UNK -0.3481 4 O2 1.4379 0.9927 -2.6933 O.2 1 UNK -0.2521 5 O3 5.5392 1.1731 -0.5529 O.3 1 UNK -0.5770 6 O4 4.9242 0.7049 1.8582 O.3 1 UNK -0.5770 7 O5 5.7567 -1.2835 0.3515 O.2 1 UNK -0.6376 8 N -0.5224 0.3245 -1.6312 N.am 1 UNK -0.2775 9 N1 1.2718 0.7149 -0.3796 N.am 1 UNK -0.1993 10 C -1.0227 0.0517 -0.2862 C.3 1 UNK 0.1637 11 C1 0.2825 0.3256 0.4976 C.2 1 UNK 0.2574 12 C2 -1.4246 -1.4127 -0.0716 C.ar 1 UNK -0.0108 13 C3 -2.1574 1.0387 0.0061 C.ar 1 UNK -0.0108 14 C4 0.8143 0.7142 -1.6775 C.2 1 UNK 0.3117 15 C5 2.6226 1.0528 0.0230 C.3 1 UNK 0.1273 16 C6 -1.8531 -1.8456 1.1854 C.ar 1 UNK -0.0557 17 C7 -3.3511 0.9689 -0.7160 C.ar 1 UNK -0.0557 18 C8 -1.3631 -2.3195 -1.1323 C.ar 1 UNK -0.0557 19 C9 -2.0026 2.0123 0.9954 C.ar 1 UNK -0.0557 20 C10 -2.2182 -3.1777 1.3807 C.ar 1 UNK -0.0614 21 C11 -4.3842 1.8677 -0.4502 C.ar 1 UNK -0.0614 22 C12 -1.7284 -3.6515 -0.9372 C.ar 1 UNK -0.0614 23 C13 -3.0356 2.9112 1.2614 C.ar 1 UNK -0.0614 24 C14 -2.1559 -4.0805 0.3194 C.ar 1 UNK -0.0617 25 C15 -4.2263 2.8388 0.5386 C.ar 1 UNK -0.0617 26 H -1.0823 0.2401 -2.4366 H 1 UNK 0.1519 27 H1 3.0277 1.7780 -0.6514 H 1 UNK 0.0779 28 H2 2.6150 1.4609 1.0121 H 1 UNK 0.0779 29 H3 -1.8997 -1.1785 1.9714 H 1 UNK 0.0621 30 H4 -3.4689 0.2508 -1.4477 H 1 UNK 0.0621 31 H5 -1.0467 -2.0033 -2.0623 H 1 UNK 0.0621 32 H6 -1.1220 2.0668 1.5308 H 1 UNK 0.0621 33 H7 -2.5344 -3.4952 2.3104 H 1 UNK 0.0618 34 H8 -5.2652 1.8142 -0.9850 H 1 UNK 0.0618 35 H9 -1.6824 -4.3195 -1.7225 H 1 UNK 0.0618 36 H10 -2.9188 3.6297 1.9929 H 1 UNK 0.0618 37 H11 -2.4261 -5.0660 0.4638 H 1 UNK 0.0618 38 H12 -4.9906 3.5038 0.7354 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 1 7 2 5 2 11 2 6 3 15 1 7 4 14 2 8 8 10 1 9 8 14 am 10 9 11 am 11 9 14 am 12 9 15 1 13 10 11 1 14 10 12 1 15 10 13 1 16 12 16 ar 17 12 18 ar 18 13 17 ar 19 13 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 24 ar 25 21 25 ar 26 22 24 ar 27 23 25 ar 28 8 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 21 34 1 37 22 35 1 38 23 36 1 39 24 37 1 40 25 38 1 @MOLECULE FDBD01129 128 130 0 0 0 SMALL USER_CHARGES @ATOM 1 O 5.3579 3.3749 2.2407 O.3 1 UNK -0.3398 2 O1 8.2535 1.0475 2.1864 O.3 1 UNK -0.3428 3 O2 9.4891 0.1968 0.3811 O.3 1 UNK -0.3423 4 O3 4.5011 1.2742 1.4899 O.3 1 UNK -0.3445 5 O4 8.6041 2.3857 -1.2226 O.3 1 UNK -0.3812 6 O5 2.4740 3.0250 -0.7850 O.3 1 UNK -0.3849 7 O6 1.5294 0.4015 -0.5017 O.3 1 UNK -0.4558 8 O7 10.5773 -1.5247 -2.6455 O.3 1 UNK -0.3735 9 O8 12.9444 0.0829 -2.2106 O.3 1 UNK -0.4583 10 O9 9.4698 -5.1619 1.0859 O.3 1 UNK -0.3875 11 O10 5.3883 0.0306 -2.2069 O.2 1 UNK -0.3010 12 O11 13.8937 0.9058 0.2493 O.3 1 UNK -0.4612 13 O12 -0.2509 0.3461 0.8944 O.2 1 UNK -0.2508 14 O13 12.0758 0.4089 1.5044 O.2 1 UNK -0.2507 15 O14 13.2990 2.2234 -2.8536 O.2 1 UNK -0.2512 16 N 7.1456 4.5108 0.0623 N.4 1 UNK 0.2369 17 C 7.0814 3.1075 0.5086 C.3 1 UNK 0.0393 18 C1 6.7223 2.9863 2.0100 C.3 1 UNK 0.1324 19 C2 8.4126 2.4006 0.1945 C.3 1 UNK 0.1507 20 C3 6.9674 1.5596 2.5518 C.3 1 UNK 0.0905 21 C4 8.3479 0.9686 0.7629 C.3 1 UNK 0.1911 22 C5 9.3633 -0.2448 -0.9774 C.3 1 UNK 0.0945 23 C6 2.0982 2.5600 0.5152 C.3 1 UNK 0.1070 24 C7 4.4591 2.6994 1.3470 C.3 1 UNK 0.1631 25 C8 8.3397 -1.4006 -1.0818 C.3 1 UNK -0.0053 26 C9 3.0206 3.2038 1.5682 C.3 1 UNK 0.0306 27 C10 2.2436 1.0214 0.5791 C.3 1 UNK 0.1571 28 C11 3.7361 0.6491 0.4528 C.3 1 UNK 0.0984 29 C12 10.7487 -0.7107 -1.4775 C.3 1 UNK 0.1220 30 C13 8.7931 -2.5620 -0.1766 C.3 1 UNK -0.0422 31 C14 6.8255 1.5577 4.0849 C.3 1 UNK -0.0359 32 C15 8.6434 -3.9415 -0.8559 C.3 1 UNK -0.0138 33 C16 6.9073 -0.9721 -0.7040 C.3 1 UNK 0.0081 34 C17 11.6357 0.5148 -1.8017 C.3 1 UNK 0.1415 35 C18 0.6491 2.9968 0.7997 C.3 1 UNK -0.0323 36 C19 8.0339 5.3275 0.9045 C.3 1 UNK -0.0429 37 C20 5.8099 5.1205 -0.0199 C.3 1 UNK -0.0429 38 C21 3.8973 -0.8782 0.5649 C.3 1 UNK -0.0350 39 C22 9.7187 -4.8985 -0.2986 C.3 1 UNK 0.0762 40 C23 11.7271 1.4692 -0.5897 C.3 1 UNK 0.0845 41 C24 8.7957 -3.8536 -2.3883 C.3 1 UNK -0.0598 42 C25 6.4314 0.1463 -1.5852 C.2 1 UNK 0.1207 43 C26 0.2508 0.1482 -0.2013 C.2 1 UNK 0.3078 44 C27 11.0911 -4.3105 -0.4902 C.2 1 UNK -0.0557 45 C28 11.7696 -2.2640 -2.9276 C.3 1 UNK 0.0371 46 C29 12.5784 0.8710 0.4921 C.2 1 UNK 0.3110 47 C30 -0.5590 -0.4255 -1.3279 C.3 1 UNK 0.0473 48 C31 13.6878 1.0741 -2.7152 C.2 1 UNK 0.3043 49 C32 0.0543 -1.7582 -1.7992 C.3 1 UNK -0.0367 50 C33 11.5985 -3.4285 0.3750 C.2 1 UNK -0.0636 51 C34 14.6634 0.2032 1.2356 C.3 1 UNK 0.1037 52 C35 15.0779 0.6743 -3.1144 C.3 1 UNK 0.0332 53 C36 -0.6156 -2.1941 -3.1151 C.3 1 UNK -0.0622 54 C37 -0.1649 -2.8429 -0.7280 C.3 1 UNK -0.0622 55 C38 14.7398 -1.2983 0.8879 C.3 1 UNK 0.0026 56 C39 12.9056 -2.7896 0.1744 C.2 1 UNK -0.0658 57 C40 13.4240 -1.9852 1.1043 C.2 1 UNK -0.0805 58 C41 16.0970 0.7636 1.2224 C.3 1 UNK -0.0274 59 H 8.6411 3.2968 -1.5535 H 1 UNK 0.2103 60 H1 3.3862 2.7547 -0.9739 H 1 UNK 0.2103 61 H2 8.5823 -5.5397 1.1887 H 1 UNK 0.2102 62 H3 7.5445 4.4907 -0.8763 H 1 UNK 0.2032 63 H4 6.2935 2.6244 -0.0306 H 1 UNK 0.0905 64 H5 7.3699 3.6520 2.5414 H 1 UNK 0.0681 65 H6 9.2384 2.9135 0.6416 H 1 UNK 0.0702 66 H7 6.2328 0.9197 2.1094 H 1 UNK 0.0622 67 H8 7.4873 0.4750 0.3620 H 1 UNK 0.0939 68 H9 9.0109 0.5631 -1.5841 H 1 UNK 0.0627 69 H10 4.7797 2.9257 0.3516 H 1 UNK 0.0911 70 H11 8.3091 -1.7090 -2.1059 H 1 UNK 0.0331 71 H12 2.6912 2.9310 2.5490 H 1 UNK 0.0343 72 H13 2.9914 4.2691 1.4727 H 1 UNK 0.0343 73 H14 1.8439 0.6790 1.5107 H 1 UNK 0.0789 74 H15 4.0911 0.9890 -0.4976 H 1 UNK 0.0632 75 H16 11.2316 -1.2841 -0.7140 H 1 UNK 0.0659 76 H17 8.2004 -2.5531 0.7142 H 1 UNK 0.0272 77 H18 9.8316 -2.4183 0.0373 H 1 UNK 0.0272 78 H19 7.5658 2.2012 4.5124 H 1 UNK 0.0255 79 H20 6.9614 0.5628 4.4544 H 1 UNK 0.0255 80 H21 5.8507 1.9078 4.3533 H 1 UNK 0.0255 81 H22 7.6598 -4.3052 -0.6434 H 1 UNK 0.0326 82 H23 6.8971 -0.6440 0.3144 H 1 UNK 0.0342 83 H24 6.2549 -1.8102 -0.8338 H 1 UNK 0.0342 84 H25 11.1852 1.0548 -2.6082 H 1 UNK 0.0766 85 H26 0.5815 4.0634 0.7483 H 1 UNK 0.0258 86 H27 0.3628 2.6680 1.7768 H 1 UNK 0.0258 87 H28 -0.0038 2.5625 0.0717 H 1 UNK 0.0258 88 H29 7.6429 5.3693 1.8996 H 1 UNK 0.0778 89 H30 8.0948 6.3176 0.5034 H 1 UNK 0.0778 90 H31 9.0100 4.8895 0.9229 H 1 UNK 0.0778 91 H32 5.3716 5.1520 0.9557 H 1 UNK 0.0778 92 H33 5.1913 4.5380 -0.6702 H 1 UNK 0.0778 93 H34 5.8950 6.1152 -0.4050 H 1 UNK 0.0778 94 H35 3.5392 -1.2056 1.5186 H 1 UNK 0.0256 95 H36 4.9309 -1.1361 0.4643 H 1 UNK 0.0256 96 H37 3.3338 -1.3542 -0.2103 H 1 UNK 0.0256 97 H38 9.6726 -5.8234 -0.8347 H 1 UNK 0.0640 98 H39 10.7439 1.6454 -0.2062 H 1 UNK 0.0415 99 H40 12.1710 2.3891 -0.9083 H 1 UNK 0.0415 100 H41 9.7733 -3.4915 -2.6294 H 1 UNK 0.0233 101 H42 8.0601 -3.1837 -2.7820 H 1 UNK 0.0233 102 H43 8.6594 -4.8246 -2.8166 H 1 UNK 0.0233 103 H44 6.9865 1.0126 -1.6649 H 1 UNK 0.1026 104 H45 11.6523 -4.5952 -1.3081 H 1 UNK 0.0598 105 H46 11.6194 -2.8632 -3.8013 H 1 UNK 0.0524 106 H47 12.0019 -2.8969 -2.0967 H 1 UNK 0.0524 107 H48 12.5791 -1.5847 -3.0958 H 1 UNK 0.0524 108 H49 -0.5697 0.2667 -2.1437 H 1 UNK 0.0380 109 H50 -1.5573 -0.6022 -0.9857 H 1 UNK 0.0380 110 H51 1.1043 -1.6263 -1.9571 H 1 UNK 0.0301 111 H52 11.0515 -3.1869 1.2161 H 1 UNK 0.0615 112 H53 14.2016 0.3272 2.1928 H 1 UNK 0.0734 113 H54 15.2208 -0.3671 -2.9144 H 1 UNK 0.0342 114 H55 15.7881 1.2459 -2.5542 H 1 UNK 0.0342 115 H56 15.2160 0.8590 -4.1593 H 1 UNK 0.0342 116 H57 -1.6653 -2.3253 -2.9545 H 1 UNK 0.0232 117 H58 -0.1871 -3.1175 -3.4447 H 1 UNK 0.0232 118 H59 -0.4600 -1.4425 -3.8606 H 1 UNK 0.0232 119 H60 -1.2140 -2.9782 -0.5668 H 1 UNK 0.0232 120 H61 0.3003 -2.5400 0.1867 H 1 UNK 0.0232 121 H62 0.2667 -3.7641 -1.0597 H 1 UNK 0.0232 122 H63 15.4787 -1.7608 1.5084 H 1 UNK 0.0343 123 H64 14.9972 -1.3886 -0.1468 H 1 UNK 0.0343 124 H65 13.4299 -2.9650 -0.6970 H 1 UNK 0.0614 125 H66 12.9112 -1.8332 1.9869 H 1 UNK 0.0573 126 H67 16.5261 0.6227 0.2524 H 1 UNK 0.0265 127 H68 16.6876 0.2496 1.9518 H 1 UNK 0.0265 128 H69 16.0738 1.8080 1.4539 H 1 UNK 0.0265 @BOND 1 2 20 1 2 21 2 1 3 24 4 1 4 4 28 1 5 7 43 1 6 8 45 1 7 9 48 1 8 42 11 2 9 46 12 1 10 12 51 1 11 43 13 2 12 46 14 2 13 48 15 2 14 16 36 1 15 16 37 1 16 17 16 1 17 17 18 1 18 19 17 1 19 18 1 1 20 20 18 1 21 19 5 1 22 21 19 1 23 20 31 1 24 3 21 1 25 22 3 1 26 22 25 1 27 29 22 1 28 23 6 1 29 26 23 1 30 23 27 1 31 23 35 1 32 1 24 1 33 24 26 1 34 25 30 1 35 25 33 1 36 27 7 1 37 28 27 1 38 28 38 1 39 29 8 1 40 34 29 1 41 30 32 1 42 32 39 1 43 32 41 1 44 33 42 1 45 34 9 1 46 40 34 1 47 39 10 1 48 39 44 1 49 40 46 1 50 43 47 1 51 44 50 2 52 47 49 1 53 48 52 1 54 49 53 1 55 49 54 1 56 50 56 1 57 51 55 1 58 51 58 1 59 55 57 1 60 56 57 2 61 5 59 1 62 6 60 1 63 10 61 1 64 16 62 1 65 17 63 1 66 18 64 1 67 19 65 1 68 20 66 1 69 21 67 1 70 22 68 1 71 24 69 1 72 25 70 1 73 26 71 1 74 26 72 1 75 27 73 1 76 28 74 1 77 29 75 1 78 30 76 1 79 30 77 1 80 31 78 1 81 31 79 1 82 31 80 1 83 32 81 1 84 33 82 1 85 33 83 1 86 34 84 1 87 35 85 1 88 35 86 1 89 35 87 1 90 36 88 1 91 36 89 1 92 36 90 1 93 37 91 1 94 37 92 1 95 37 93 1 96 38 94 1 97 38 95 1 98 38 96 1 99 39 97 1 100 40 98 1 101 40 99 1 102 41 100 1 103 41 101 1 104 41 102 1 105 42 103 1 106 44 104 1 107 45 105 1 108 45 106 1 109 45 107 1 110 47 108 1 111 47 109 1 112 49 110 1 113 50 111 1 114 51 112 1 115 52 113 1 116 52 114 1 117 52 115 1 118 53 116 1 119 53 117 1 120 53 118 1 121 54 119 1 122 54 120 1 123 54 121 1 124 55 122 1 125 55 123 1 126 56 124 1 127 57 125 1 128 58 126 1 129 58 127 1 130 58 128 1 @MOLECULE FDBD01130 38 39 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.2185 -3.3746 0.2255 Cl 1 UNK -0.0815 2 S -0.9566 2.4331 -0.3939 S.O2 1 UNK 0.0641 3 S1 3.7539 -0.2046 -0.4586 S.3 1 UNK -0.1487 4 S2 -5.2249 -0.8595 -0.0805 S.O2 1 UNK 0.0574 5 F 7.4951 -0.8931 0.6758 F 1 UNK -0.1698 6 F1 5.9151 -2.2852 0.0846 F 1 UNK -0.1698 7 F2 6.6274 -0.7797 -1.3189 F 1 UNK -0.1698 8 O -1.8073 3.3230 0.3716 O.2 1 UNK -0.1527 9 O1 -0.7506 2.6313 -1.8158 O.2 1 UNK -0.1527 10 O2 -5.8009 0.2764 -0.7823 O.2 1 UNK -0.1532 11 O3 -5.5398 -2.2141 -0.5057 O.2 1 UNK -0.1532 12 N 0.5807 2.2706 0.4005 N.3 1 UNK -0.1586 13 N1 0.7022 -0.1523 -0.0420 N.pl3 1 UNK -0.3250 14 N2 -5.5621 -0.7115 1.5867 N.3 1 UNK -0.2035 15 C 1.3742 1.1309 -0.1844 C.3 1 UNK 0.1029 16 C1 -1.5750 0.7864 -0.2200 C.ar 1 UNK 0.1282 17 C2 -0.6784 -0.2883 -0.0946 C.ar 1 UNK 0.0565 18 C3 2.7790 1.0529 0.4051 C.3 1 UNK 0.0273 19 C4 0.5518 2.2921 1.8936 C.3 1 UNK 0.0110 20 C5 -2.9608 0.6081 -0.2137 C.ar 1 UNK -0.0057 21 C6 -1.2382 -1.5683 0.0470 C.ar 1 UNK -0.0186 22 C7 -3.4824 -0.6747 -0.0800 C.ar 1 UNK 0.1252 23 C8 -2.6231 -1.7624 0.0502 C.ar 1 UNK 0.0691 24 C9 5.2975 -0.0284 0.4663 C.3 1 UNK 0.0892 25 C10 6.3417 -1.0082 -0.0164 C.3 1 UNK 0.3988 26 H 1.2501 -0.9582 0.0976 H 1 UNK 0.1477 27 H1 -6.5666 -0.8011 1.7397 H 1 UNK 0.1442 28 H2 -5.2479 0.2008 1.9175 H 1 UNK 0.1442 29 H3 1.4550 1.3424 -1.2302 H 1 UNK 0.0692 30 H4 3.2585 2.0038 0.3017 H 1 UNK 0.0408 31 H5 2.7082 0.7886 1.4395 H 1 UNK 0.0408 32 H6 -0.0285 3.1269 2.2271 H 1 UNK 0.0409 33 H7 1.5502 2.3792 2.2684 H 1 UNK 0.0409 34 H8 0.1130 1.3856 2.2549 H 1 UNK 0.0409 35 H9 -3.5911 1.4199 -0.3073 H 1 UNK 0.0658 36 H10 -0.6140 -2.3835 0.1510 H 1 UNK 0.0652 37 H11 5.1047 -0.2073 1.5035 H 1 UNK 0.0464 38 H12 5.6699 0.9634 0.3160 H 1 UNK 0.0464 @BOND 1 1 23 1 2 2 8 2 3 2 9 2 4 2 12 1 5 2 16 1 6 3 18 1 7 3 24 1 8 4 10 2 9 4 11 2 10 4 14 1 11 4 22 1 12 5 25 1 13 6 25 1 14 7 25 1 15 12 15 1 16 12 19 1 17 13 15 1 18 13 17 1 19 15 18 1 20 16 17 ar 21 16 20 ar 22 17 21 ar 23 20 22 ar 24 21 23 ar 25 22 23 ar 26 24 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 18 30 1 32 18 31 1 33 19 32 1 34 19 33 1 35 19 34 1 36 20 35 1 37 21 36 1 38 24 37 1 39 24 38 1 @MOLECULE FDBD01131 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7841 -2.5336 0.0216 Cl 1 UNK -0.0815 2 S 3.3595 0.6208 -0.3827 S.O2 1 UNK 0.0574 3 O -1.4819 2.6229 0.4573 O.2 1 UNK -0.2701 4 O1 4.0995 -0.4646 -1.0194 O.2 1 UNK -0.1532 5 O2 3.1469 1.8811 -1.0858 O.2 1 UNK -0.1532 6 N -2.1396 -1.3896 0.6887 N.pl3 1 UNK -0.3252 7 N1 -2.9567 0.8666 0.6173 N.am 1 UNK -0.2931 8 N2 4.1277 0.9642 1.1166 N.3 1 UNK -0.2035 9 C -3.2742 -0.5358 0.3980 C.3 1 UNK 0.0871 10 C1 -0.8566 -0.9257 0.4362 C.ar 1 UNK 0.0422 11 C2 -3.7495 -0.7698 -1.0323 C.3 1 UNK -0.0208 12 C3 -0.5950 0.4436 0.2767 C.ar 1 UNK 0.0595 13 C4 -1.7014 1.4160 0.4419 C.2 1 UNK 0.2473 14 C5 0.7024 0.9041 0.0238 C.ar 1 UNK -0.0200 15 C6 1.7539 -0.0060 -0.0646 C.ar 1 UNK 0.1241 16 C7 0.2181 -1.8221 0.3634 C.ar 1 UNK -0.0198 17 C8 1.5135 -1.3668 0.1092 C.ar 1 UNK 0.0690 18 C9 -4.9505 0.0948 -1.3661 C.3 1 UNK -0.0621 19 H -2.2780 -2.2901 1.0618 H 1 UNK 0.1478 20 H1 -3.6835 1.4629 0.9097 H 1 UNK 0.1508 21 H2 5.0639 1.3300 0.9430 H 1 UNK 0.1442 22 H3 4.1938 0.1090 1.6685 H 1 UNK 0.1442 23 H4 -4.0659 -0.7903 1.0713 H 1 UNK 0.0706 24 H5 -4.0196 -1.7990 -1.1452 H 1 UNK 0.0296 25 H6 -2.9530 -0.5104 -1.6980 H 1 UNK 0.0296 26 H7 0.8795 1.9136 -0.0967 H 1 UNK 0.0646 27 H8 0.0501 -2.8312 0.4993 H 1 UNK 0.0651 28 H9 -5.7595 -0.1499 -0.7099 H 1 UNK 0.0231 29 H10 -5.2468 -0.0820 -2.3789 H 1 UNK 0.0231 30 H11 -4.6923 1.1261 -1.2449 H 1 UNK 0.0231 @BOND 1 1 17 1 2 2 4 2 3 2 5 2 4 2 8 1 5 2 15 1 6 3 13 2 7 6 9 1 8 6 10 1 9 7 9 1 10 7 13 am 11 9 11 1 12 10 12 ar 13 10 16 ar 14 11 18 1 15 12 13 1 16 12 14 ar 17 14 15 ar 18 15 17 ar 19 16 17 ar 20 6 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 11 24 1 26 11 25 1 27 14 26 1 28 16 27 1 29 18 28 1 30 18 29 1 31 18 30 1 @MOLECULE FDBD01132 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8318 0.2162 1.3520 S.3 1 UNK -0.1311 2 S1 -3.6304 0.9342 -0.2773 S.3 1 UNK -0.0287 3 O 0.7253 -3.5768 -1.3341 O.2 1 UNK -0.2731 4 O1 -2.7947 -3.4745 0.0008 O.co2 1 UNK -0.5433 5 O2 4.7254 -1.5133 1.0631 O.2 1 UNK -0.2726 6 O3 -2.3847 -2.1793 -1.8388 O.co2 1 UNK -0.5433 7 O4 6.2764 -0.4824 -0.9692 O.3 1 UNK -0.3779 8 N -0.0465 -2.0545 0.2931 N.am 1 UNK -0.2533 9 N1 2.8736 -1.3413 -0.3266 N.am 1 UNK -0.2993 10 N2 -6.0581 2.0766 -0.7339 N.ar 1 UNK -0.0403 11 N3 -6.0547 0.7110 0.9507 N.ar 1 UNK -0.1918 12 N4 -7.3131 2.0938 -0.2636 N.ar 1 UNK 0.1373 13 N5 -7.3051 1.2564 0.7663 N.ar 1 UNK -0.0027 14 C 0.8833 -1.5898 1.3062 C.3 1 UNK 0.1041 15 C1 1.9940 -2.2231 0.4400 C.3 1 UNK 0.1284 16 C2 0.8269 -2.8186 -0.3981 C.2 1 UNK 0.2438 17 C3 -1.3557 -1.6967 0.2490 C.2 1 UNK 0.0607 18 C4 -1.8281 -0.6524 0.9704 C.2 1 UNK -0.0262 19 C5 -0.9358 0.2654 1.8032 C.3 1 UNK 0.0195 20 C6 -3.2802 -0.2442 1.0380 C.3 1 UNK 0.0293 21 C7 4.1840 -1.0584 0.0576 C.2 1 UNK 0.2468 22 C8 -2.2234 -2.4527 -0.6665 C.2 1 UNK 0.0860 23 C9 4.9012 -0.1329 -0.9152 C.3 1 UNK 0.1558 24 C10 4.7815 1.3144 -0.4993 C.ar 1 UNK -0.0103 25 C11 -5.3471 1.2404 0.0198 C.ar 1 UNK 0.3637 26 C12 3.7139 2.0669 -0.9614 C.ar 1 UNK -0.0557 27 C13 5.7411 1.8616 0.3369 C.ar 1 UNK -0.0557 28 C14 3.6031 3.4032 -0.5773 C.ar 1 UNK -0.0614 29 C15 5.6301 3.1980 0.7211 C.ar 1 UNK -0.0614 30 C16 4.5611 3.9687 0.2640 C.ar 1 UNK -0.0617 31 C17 -5.6953 2.8840 -1.8711 C.3 1 UNK 0.1707 32 H 6.3638 -1.4110 -1.2357 H 1 UNK 0.2109 33 H1 2.5253 -0.9293 -1.1501 H 1 UNK 0.1496 34 H2 -5.7695 0.0652 1.6369 H 1 UNK 0.1972 35 H3 0.8409 -1.8176 2.3508 H 1 UNK 0.0644 36 H4 2.7783 -2.7924 0.8936 H 1 UNK 0.0622 37 H5 -1.2838 1.2699 1.6818 H 1 UNK 0.0423 38 H6 -1.0016 -0.0811 2.8134 H 1 UNK 0.0423 39 H7 -3.9001 -1.1081 0.9180 H 1 UNK 0.0428 40 H8 -3.4811 0.2081 1.9867 H 1 UNK 0.0428 41 H9 4.4431 -0.2468 -1.8754 H 1 UNK 0.0741 42 H10 3.0079 1.6430 -1.5834 H 1 UNK 0.0621 43 H11 6.5298 1.2865 0.6720 H 1 UNK 0.0621 44 H12 2.8123 3.9735 -0.9156 H 1 UNK 0.0618 45 H13 6.3389 3.6165 1.3436 H 1 UNK 0.0618 46 H14 4.4790 4.9574 0.5483 H 1 UNK 0.0618 47 H15 -6.5517 3.4292 -2.2092 H 1 UNK 0.1018 48 H16 -5.3410 2.2522 -2.6586 H 1 UNK 0.1018 49 H17 -4.9239 3.5701 -1.5899 H 1 UNK 0.1018 @BOND 1 1 14 1 2 1 19 1 3 2 20 1 4 2 25 1 5 3 16 2 6 4 22 ar 7 5 21 2 8 6 22 ar 9 7 23 1 10 8 14 1 11 8 16 am 12 8 17 1 13 9 15 1 14 9 21 am 15 10 12 ar 16 10 25 ar 17 10 31 1 18 11 13 ar 19 11 25 ar 20 12 13 ar 21 14 15 1 22 15 16 1 23 17 18 2 24 17 22 1 25 18 19 1 26 18 20 1 27 21 23 1 28 23 24 1 29 24 26 ar 30 24 27 ar 31 26 28 ar 32 27 29 ar 33 28 30 ar 34 29 30 ar 35 7 32 1 36 9 33 1 37 11 34 1 38 14 35 1 39 15 36 1 40 19 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 23 41 1 45 26 42 1 46 27 43 1 47 28 44 1 48 29 45 1 49 30 46 1 50 31 47 1 51 31 48 1 52 31 49 1 @MOLECULE FDBD01133 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2983 -0.8199 2.4620 S.3 1 UNK -0.1311 2 S1 -3.6440 1.0226 0.4262 S.3 1 UNK -0.0925 3 S2 -6.2722 2.5205 0.0825 S.2 1 UNK -0.0445 4 O 1.7680 -1.3572 -1.9157 O.2 1 UNK -0.2731 5 O1 -1.8983 -2.1604 -2.2259 O.co2 1 UNK -0.5433 6 O2 -1.3498 0.0582 -2.3106 O.co2 1 UNK -0.5433 7 O3 4.5964 -0.7927 -0.6621 O.2 1 UNK -0.2687 8 N 0.2743 -1.5216 -0.0985 N.am 1 UNK -0.2533 9 N1 3.0052 -0.6840 1.0243 N.am 1 UNK -0.2964 10 N2 6.0043 1.3817 0.3412 N.ar 1 UNK -0.0687 11 N3 7.1994 0.8867 0.6480 N.ar 1 UNK -0.0562 12 N4 -6.1036 -0.0334 0.2079 N.ar 1 UNK -0.1348 13 N5 7.3584 2.4097 -0.9723 N.ar 1 UNK -0.0662 14 N6 8.0340 1.5229 -0.1648 N.ar 1 UNK -0.0097 15 N7 -7.4503 0.2454 0.0522 N.ar 1 UNK -0.1457 16 C 0.7810 -1.9952 1.1767 C.3 1 UNK 0.1041 17 C1 2.1916 -1.8131 0.5747 C.3 1 UNK 0.1285 18 C2 1.4483 -1.5490 -0.7659 C.2 1 UNK 0.2438 19 C3 -1.0269 -1.2050 -0.3230 C.2 1 UNK 0.0607 20 C4 -1.8978 -1.0266 0.6987 C.2 1 UNK -0.0264 21 C5 -1.4866 -1.0619 2.1690 C.3 1 UNK 0.0195 22 C6 -3.3733 -0.7543 0.5297 C.3 1 UNK 0.0242 23 C7 -1.4319 -1.0009 -1.7218 C.2 1 UNK 0.0860 24 C8 4.1557 -0.2652 0.3557 C.2 1 UNK 0.2819 25 C9 4.8055 0.9207 1.0347 C.3 1 UNK 0.2520 26 C10 -5.4023 1.0651 0.2366 C.ar 1 UNK 0.1588 27 C11 6.0935 2.3017 -0.6365 C.ar 1 UNK 0.3122 28 C12 -7.6751 1.5395 -0.0261 C.ar 1 UNK 0.0999 29 C13 -9.0015 2.1656 -0.1967 C.3 1 UNK -0.0140 30 H 2.7287 -0.1980 1.8346 H 1 UNK 0.1497 31 H1 7.4159 0.2042 1.3237 H 1 UNK 0.2635 32 H2 0.5293 -2.9220 1.6485 H 1 UNK 0.0644 33 H3 2.9458 -2.5574 0.7235 H 1 UNK 0.0622 34 H4 -2.0175 -0.2881 2.6831 H 1 UNK 0.0423 35 H5 -1.7236 -2.0417 2.5277 H 1 UNK 0.0423 36 H6 -3.7223 -1.2216 -0.3673 H 1 UNK 0.0427 37 H7 -3.9085 -1.1497 1.3677 H 1 UNK 0.0427 38 H8 4.0998 1.7243 1.0688 H 1 UNK 0.1158 39 H9 5.0998 0.6095 2.0152 H 1 UNK 0.1158 40 H10 5.3079 2.8286 -1.0490 H 1 UNK 0.1660 41 H11 -8.8922 3.2295 -0.2290 H 1 UNK 0.0298 42 H12 -9.6313 1.8966 0.6254 H 1 UNK 0.0298 43 H13 -9.4421 1.8244 -1.1101 H 1 UNK 0.0298 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 26 1 5 3 26 ar 6 3 28 ar 7 4 18 2 8 5 23 ar 9 6 23 ar 10 7 24 2 11 8 16 1 12 8 18 am 13 8 19 1 14 9 17 1 15 9 24 am 16 10 11 ar 17 10 25 1 18 10 27 ar 19 11 14 ar 20 12 15 ar 21 12 26 ar 22 13 14 ar 23 13 27 ar 24 15 28 ar 25 16 17 1 26 17 18 1 27 19 20 2 28 19 23 1 29 20 21 1 30 20 22 1 31 24 25 1 32 28 29 1 33 9 30 1 34 11 31 1 35 16 32 1 36 17 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 25 38 1 42 25 39 1 43 27 40 1 44 29 41 1 45 29 42 1 46 29 43 1 @MOLECULE FDBD01134 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.7335 -0.2496 1.5496 S.3 1 UNK -0.1311 2 S1 -2.9511 0.2877 0.6294 S.3 1 UNK -0.0287 3 S2 -5.7569 1.8437 -1.8938 S.3 1 UNK -0.0182 4 O 1.6141 -3.3139 -1.9445 O.2 1 UNK -0.2731 5 O1 -1.1826 -4.0695 -0.6480 O.co2 1 UNK -0.5433 6 O2 5.6942 -1.3935 0.4365 O.2 1 UNK -0.2726 7 O3 -2.0515 -2.1123 -1.4508 O.co2 1 UNK -0.5433 8 O4 6.8641 0.2507 -1.4414 O.3 1 UNK -0.3779 9 O5 -5.6969 3.3510 -2.5117 O.3 1 UNK -0.7196 10 O6 -4.6354 1.0854 -2.4085 O.2 1 UNK -0.1795 11 O7 -7.1188 1.3584 -1.9861 O.2 1 UNK -0.1795 12 N 0.9304 -2.3060 0.0748 N.am 1 UNK -0.2533 13 N1 3.6671 -1.1293 -0.6640 N.am 1 UNK -0.2993 14 N2 -5.5576 1.2090 0.7400 N.ar 1 UNK -0.0180 15 N3 -5.2091 -0.4950 2.0352 N.ar 1 UNK -0.1917 16 N4 -6.7360 0.9695 1.3322 N.ar 1 UNK 0.1390 17 N5 -6.5167 -0.0740 2.1228 N.ar 1 UNK -0.0027 18 C 1.9405 -1.9782 1.0644 C.3 1 UNK 0.1041 19 C1 2.9794 -2.2608 -0.0429 C.3 1 UNK 0.1284 20 C2 1.7700 -2.7831 -0.8697 C.2 1 UNK 0.2438 21 C3 -0.3999 -2.1053 0.2589 C.2 1 UNK 0.0607 22 C4 -0.8646 -1.3169 1.2572 C.2 1 UNK -0.0262 23 C5 0.0439 -0.5146 2.1861 C.3 1 UNK 0.0195 24 C6 -2.3258 -1.1100 1.5764 C.3 1 UNK 0.0293 25 C7 4.9861 -0.7884 -0.3656 C.2 1 UNK 0.2468 26 C8 -1.3095 -2.7295 -0.7134 C.2 1 UNK 0.0860 27 C9 5.4824 0.4131 -1.1576 C.3 1 UNK 0.1558 28 C10 5.2892 1.7025 -0.3946 C.ar 1 UNK -0.0103 29 C11 -4.6340 0.3123 1.1739 C.ar 1 UNK 0.3655 30 C12 4.1043 2.4251 -0.5348 C.ar 1 UNK -0.0557 31 C13 6.2955 2.1703 0.4507 C.ar 1 UNK -0.0557 32 C14 -5.4224 2.2919 -0.2010 C.3 1 UNK 0.2851 33 C15 3.9256 3.6154 0.1699 C.ar 1 UNK -0.0614 34 C16 6.1167 3.3607 1.1554 C.ar 1 UNK -0.0614 35 C17 4.9317 4.0832 1.0150 C.ar 1 UNK -0.0617 36 H 6.9986 -0.5754 -1.9317 H 1 UNK 0.2109 37 H1 3.1774 -0.5843 -1.3216 H 1 UNK 0.1496 38 H2 -4.7920 -1.2450 2.5177 H 1 UNK 0.1972 39 H3 2.0571 -2.4420 2.0216 H 1 UNK 0.0644 40 H4 3.8647 -2.8216 0.1733 H 1 UNK 0.0622 41 H5 -0.4059 0.4426 2.3486 H 1 UNK 0.0423 42 H6 0.1436 -1.0881 3.0839 H 1 UNK 0.0423 43 H7 -2.8759 -1.9908 1.3187 H 1 UNK 0.0428 44 H8 -2.4394 -0.9134 2.6220 H 1 UNK 0.0428 45 H9 4.9135 0.4680 -2.0622 H 1 UNK 0.0741 46 H10 3.3598 2.0789 -1.1600 H 1 UNK 0.0621 47 H11 7.1721 1.6357 0.5546 H 1 UNK 0.0621 48 H12 -6.1041 3.0670 0.0808 H 1 UNK 0.1311 49 H13 -4.3990 2.6022 -0.1641 H 1 UNK 0.1311 50 H14 3.0490 4.1500 0.0660 H 1 UNK 0.0618 51 H15 6.8611 3.7069 1.7807 H 1 UNK 0.0618 52 H16 4.7995 4.9639 1.5365 H 1 UNK 0.0618 @BOND 1 1 18 1 2 1 23 1 3 2 24 1 4 2 29 1 5 3 9 1 6 3 10 2 7 3 11 2 8 3 32 1 9 4 20 2 10 5 26 ar 11 6 25 2 12 7 26 ar 13 8 27 1 14 12 18 1 15 12 20 am 16 12 21 1 17 13 19 1 18 13 25 am 19 14 16 ar 20 14 29 ar 21 14 32 1 22 15 17 ar 23 15 29 ar 24 16 17 ar 25 18 19 1 26 19 20 1 27 21 22 2 28 21 26 1 29 22 23 1 30 22 24 1 31 25 27 1 32 27 28 1 33 28 30 ar 34 28 31 ar 35 30 33 ar 36 31 34 ar 37 33 35 ar 38 34 35 ar 39 8 36 1 40 13 37 1 41 15 38 1 42 18 39 1 43 19 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 27 45 1 49 30 46 1 50 31 47 1 51 32 48 1 52 32 49 1 53 33 50 1 54 34 51 1 55 35 52 1 @MOLECULE FDBD01135 71 75 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.0542 0.5637 -1.4913 S.3 1 UNK -0.1311 2 S1 6.4155 0.3910 0.5167 S.3 1 UNK -0.0287 3 O 1.4319 -3.5585 0.5662 O.2 1 UNK -0.2731 4 O1 -2.0385 -0.6201 -1.7335 O.2 1 UNK -0.2734 5 O2 4.4530 -3.9928 -0.3044 O.co2 1 UNK -0.5433 6 O3 5.1039 -2.5278 1.3265 O.co2 1 UNK -0.5433 7 O4 -3.7100 -1.4233 1.7555 O.2 1 UNK -0.2522 8 O5 -5.9452 1.1412 -0.7440 O.2 1 UNK -0.2645 9 O6 -8.5284 1.2338 -0.3233 O.2 1 UNK -0.2649 10 O7 -0.5843 5.9124 -0.3439 O.3 1 UNK -0.5068 11 N 2.5334 -1.9396 -0.7478 N.am 1 UNK -0.2533 12 N1 -0.3166 -0.9096 -0.2081 N.am 1 UNK -0.2999 13 N2 -3.6033 0.3728 0.3222 N.am 1 UNK -0.2836 14 N3 -5.7032 -0.5998 0.8341 N.am 1 UNK -0.2167 15 N4 -8.4916 -0.9634 0.4615 N.am 1 UNK -0.2925 16 N5 8.9729 1.0989 1.2998 N.ar 1 UNK -0.0403 17 N6 8.9354 0.0100 -0.5751 N.ar 1 UNK -0.1918 18 N7 10.2551 1.0058 0.9207 N.ar 1 UNK 0.1373 19 N8 10.2259 0.3386 -0.2265 N.ar 1 UNK -0.0027 20 C 1.7630 -1.2034 -1.7334 C.3 1 UNK 0.1041 21 C1 0.5085 -1.7921 -1.0514 C.3 1 UNK 0.1284 22 C2 1.5113 -2.6645 -0.2435 C.2 1 UNK 0.2438 23 C3 3.8695 -1.7825 -0.5632 C.2 1 UNK 0.0607 24 C4 4.5347 -0.7217 -1.0793 C.2 1 UNK -0.0262 25 C5 3.8452 0.4261 -1.8135 C.3 1 UNK 0.0195 26 C6 -1.5357 -0.3956 -0.6341 C.2 1 UNK 0.2386 27 C7 6.0282 -0.5194 -0.9875 C.3 1 UNK 0.0293 28 C8 -2.1690 0.5281 0.3985 C.3 1 UNK 0.1261 29 C9 4.5488 -2.7805 0.2763 C.2 1 UNK 0.0860 30 C10 -1.7461 1.9650 0.2009 C.ar 1 UNK -0.0181 31 C11 -4.2877 -0.6151 1.0226 C.2 1 UNK 0.3098 32 C12 -6.4758 -1.5191 1.6668 C.3 1 UNK 0.0401 33 C13 -7.6551 -2.0656 0.8929 C.3 1 UNK 0.0314 34 C14 -2.0029 2.6067 -1.0107 C.ar 1 UNK -0.0529 35 C15 -1.0990 2.6499 1.2295 C.ar 1 UNK -0.0529 36 C16 -6.4168 0.2975 0.0113 C.2 1 UNK 0.3091 37 C17 -7.9266 0.2308 0.0437 C.2 1 UNK 0.3022 38 C18 8.1767 0.4896 0.3833 C.ar 1 UNK 0.3637 39 C19 -9.9270 -1.1829 0.4004 C.3 1 UNK 0.0123 40 C20 -1.6126 3.9332 -1.1938 C.ar 1 UNK -0.0199 41 C21 -0.7088 3.9765 1.0464 C.ar 1 UNK -0.0199 42 C22 -0.9656 4.6181 -0.1653 C.ar 1 UNK 0.1169 43 C23 -10.3402 -1.7862 -0.9260 C.3 1 UNK -0.0493 44 C24 8.6227 1.7740 2.5239 C.3 1 UNK 0.1707 45 H -0.7567 6.3436 -1.1577 H 1 UNK 0.2921 46 H1 0.0079 -0.6751 0.6913 H 1 UNK 0.1496 47 H2 -4.1163 0.9902 -0.2477 H 1 UNK 0.1513 48 H3 8.6424 -0.4820 -1.3759 H 1 UNK 0.1972 49 H4 1.8649 -1.2791 -2.7958 H 1 UNK 0.0644 50 H5 -0.3017 -2.1708 -1.6388 H 1 UNK 0.0622 51 H6 4.3100 1.3419 -1.5133 H 1 UNK 0.0423 52 H7 3.9516 0.2258 -2.8592 H 1 UNK 0.0423 53 H8 6.5168 -1.4710 -0.9649 H 1 UNK 0.0428 54 H9 6.3674 0.0340 -1.8382 H 1 UNK 0.0428 55 H10 -1.8313 0.2586 1.3774 H 1 UNK 0.0646 56 H11 -6.8318 -0.9980 2.5308 H 1 UNK 0.0485 57 H12 -5.8467 -2.3327 1.9620 H 1 UNK 0.0485 58 H13 -7.3038 -2.6047 0.0380 H 1 UNK 0.0480 59 H14 -8.2214 -2.7249 1.5171 H 1 UNK 0.0480 60 H15 -2.4817 2.1000 -1.7716 H 1 UNK 0.0622 61 H16 -0.9090 2.1751 2.1259 H 1 UNK 0.0622 62 H17 -10.4278 -0.2458 0.5272 H 1 UNK 0.0462 63 H18 -10.1955 -1.8666 1.1784 H 1 UNK 0.0462 64 H19 -1.8025 4.4079 -2.0902 H 1 UNK 0.0654 65 H20 -0.2301 4.4833 1.8074 H 1 UNK 0.0654 66 H21 -10.0799 -1.1166 -1.7189 H 1 UNK 0.0245 67 H22 -11.3977 -1.9494 -0.9296 H 1 UNK 0.0245 68 H23 -9.8349 -2.7189 -1.0665 H 1 UNK 0.0245 69 H24 9.5109 2.1360 2.9982 H 1 UNK 0.1018 70 H25 8.1225 1.0904 3.1777 H 1 UNK 0.1018 71 H26 7.9747 2.5968 2.3047 H 1 UNK 0.1018 @BOND 1 1 20 1 2 1 25 1 3 2 27 1 4 2 38 1 5 3 22 2 6 4 26 2 7 5 29 ar 8 6 29 ar 9 7 31 2 10 8 36 2 11 9 37 2 12 10 42 1 13 11 20 1 14 11 22 am 15 11 23 1 16 12 21 1 17 12 26 am 18 13 28 1 19 13 31 am 20 14 31 am 21 14 32 1 22 14 36 am 23 15 33 1 24 15 37 am 25 15 39 1 26 16 18 ar 27 16 38 ar 28 16 44 1 29 17 19 ar 30 17 38 ar 31 18 19 ar 32 20 21 1 33 21 22 1 34 23 24 2 35 23 29 1 36 24 25 1 37 24 27 1 38 26 28 1 39 28 30 1 40 30 34 ar 41 30 35 ar 42 32 33 1 43 34 40 ar 44 35 41 ar 45 36 37 1 46 39 43 1 47 40 42 ar 48 41 42 ar 49 10 45 1 50 12 46 1 51 13 47 1 52 17 48 1 53 20 49 1 54 21 50 1 55 25 51 1 56 25 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 32 56 1 61 32 57 1 62 33 58 1 63 33 59 1 64 34 60 1 65 35 61 1 66 39 62 1 67 39 63 1 68 40 64 1 69 41 65 1 70 43 66 1 71 43 67 1 72 43 68 1 73 44 69 1 74 44 70 1 75 44 71 1 @MOLECULE FDBD01136 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C 10.2776 -4.9267 1.3173 C.2 1 UNK -0.0262 2 C1 10.5290 -3.7165 0.4493 C.3 1 UNK 0.0196 3 S 9.0309 -3.2039 -0.4481 S.3 1 UNK -0.1285 4 C2 9.3445 -5.8582 1.0544 C.2 1 UNK 0.0608 5 N 8.6007 -5.7635 -0.0733 N.am 1 UNK -0.2484 6 C3 8.8974 -4.8575 -1.1536 C.3 1 UNK 0.1320 7 C4 7.5271 -5.3830 -1.7090 C.3 1 UNK 0.2425 8 C5 7.4864 -6.3195 -0.5308 C.2 1 UNK 0.2745 9 C6 9.0833 -6.9872 1.9751 C.2 1 UNK 0.0860 10 O 8.4841 -8.0051 1.5388 O.co2 1 UNK -0.5433 11 O1 9.4607 -6.9237 3.1759 O.co2 1 UNK -0.5433 12 O2 6.7093 -7.1848 -0.1625 O.2 1 UNK -0.2701 13 N1 6.4731 -4.3853 -1.6442 N.am 1 UNK -0.2764 14 O3 7.6188 -6.0801 -2.9576 O.3 1 UNK -0.3492 15 C7 7.8716 -5.1559 -4.0210 C.3 1 UNK 0.0396 16 C8 5.1908 -4.7609 -1.8127 C.2 1 UNK 0.2392 17 C9 4.1795 -3.6531 -1.7077 C.3 1 UNK 0.1367 18 O4 4.8454 -5.9108 -2.0345 O.2 1 UNK -0.2736 19 S1 4.1818 -3.0882 0.0319 S.3 1 UNK -0.0936 20 C10 2.5460 -3.7514 -0.1088 C.2 1 UNK 0.0576 21 S2 2.4721 -4.3115 -1.7872 S.3 1 UNK -0.0936 22 C11 1.5897 -3.8128 0.8319 C.2 1 UNK 0.0785 23 C12 1.8282 -3.2778 2.1945 C.2 1 UNK 0.0782 24 C13 0.2689 -4.4169 0.5312 C.2 1 UNK 0.2448 25 N2 0.0676 -5.0964 -0.6116 N.am 1 UNK -0.3253 26 O5 -0.6455 -4.2969 1.3301 O.2 1 UNK -0.2703 27 O6 2.8776 -2.6277 2.4477 O.co2 1 UNK -0.5444 28 O7 0.9716 -3.4796 3.0967 O.co2 1 UNK -0.5444 29 C14 11.1620 -5.0042 2.5307 C.3 1 UNK 0.0293 30 S3 12.4748 -6.2242 2.2186 S.3 1 UNK -0.0287 31 C15 13.0632 -5.5396 0.6964 C.ar 1 UNK 0.3637 32 N3 13.9468 -4.5329 0.5868 N.ar 1 UNK -0.1918 33 N4 14.0821 -4.3118 -0.7199 N.ar 1 UNK -0.0027 34 N5 13.3128 -5.1547 -1.4091 N.ar 1 UNK 0.1373 35 N6 12.6801 -5.9262 -0.5308 N.ar 1 UNK -0.0403 36 C16 11.7572 -6.9810 -0.8421 C.3 1 UNK 0.1707 37 H 11.2940 -3.9526 -0.2606 H 1 UNK 0.0423 38 H1 10.8286 -2.9089 1.0841 H 1 UNK 0.0423 39 H2 9.7392 -4.8186 -1.8129 H 1 UNK 0.0672 40 H3 6.6948 -3.4406 -1.4782 H 1 UNK 0.1520 41 H4 7.9380 -5.6874 -4.9473 H 1 UNK 0.0524 42 H5 8.7928 -4.6437 -3.8369 H 1 UNK 0.0524 43 H6 7.0730 -4.4457 -4.0737 H 1 UNK 0.0524 44 H7 4.4141 -2.9382 -2.4685 H 1 UNK 0.0629 45 H8 0.8013 -5.1968 -1.2603 H 1 UNK 0.1453 46 H9 -0.8135 -5.4935 -0.7995 H 1 UNK 0.1453 47 H10 10.5839 -5.3064 3.3789 H 1 UNK 0.0428 48 H11 11.5946 -4.0457 2.7284 H 1 UNK 0.0428 49 H12 14.4001 -4.0575 1.3201 H 1 UNK 0.1972 50 H13 11.6482 -7.0578 -1.9038 H 1 UNK 0.1018 51 H14 10.8067 -6.7651 -0.4006 H 1 UNK 0.1018 52 H15 12.1289 -7.9062 -0.4539 H 1 UNK 0.1018 @BOND 1 1 2 1 2 1 4 2 3 1 29 1 4 2 3 1 5 3 6 1 6 4 9 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 13 1 12 7 14 1 13 8 5 am 14 8 12 2 15 9 10 ar 16 9 11 ar 17 13 16 am 18 14 15 1 19 16 17 1 20 16 18 2 21 17 19 1 22 19 20 1 23 20 21 1 24 20 22 2 25 21 17 1 26 22 23 1 27 22 24 1 28 23 27 ar 29 23 28 ar 30 24 25 am 31 24 26 2 32 29 30 1 33 30 31 1 34 31 32 ar 35 32 33 ar 36 33 34 ar 37 34 35 ar 38 35 31 ar 39 35 36 1 40 2 37 1 41 2 38 1 42 6 39 1 43 13 40 1 44 15 41 1 45 15 42 1 46 15 43 1 47 17 44 1 48 25 45 1 49 25 46 1 50 29 47 1 51 29 48 1 52 32 49 1 53 36 50 1 54 36 51 1 55 36 52 1 @MOLECULE FDBD01137 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5586 0.8986 -2.0988 S.3 1 UNK -0.1284 2 S1 6.0436 -1.5788 -0.4902 S.2 1 UNK -0.1011 3 O 1.3241 3.3320 0.4702 O.3 1 UNK -0.3492 4 O1 0.9713 0.7594 2.2896 O.2 1 UNK -0.2701 5 O2 -4.8654 -0.3485 -0.7008 O.3 1 UNK -0.4460 6 O3 -2.0761 0.1273 2.9040 O.co2 1 UNK -0.5433 7 O4 3.5679 1.1153 0.9287 O.2 1 UNK -0.2754 8 O5 -1.7889 -1.9676 2.0326 O.co2 1 UNK -0.5433 9 O6 -6.2321 -2.1827 -0.4408 O.2 1 UNK -0.2267 10 N -0.6238 0.8095 0.5539 N.am 1 UNK -0.2483 11 N1 2.0028 1.3479 -0.7677 N.am 1 UNK -0.2777 12 N2 -7.0943 -0.1389 -1.0458 N.am 1 UNK -0.2950 13 C 0.9670 2.0023 0.0430 C.3 1 UNK 0.2424 14 C1 -0.4526 1.7713 -0.5197 C.3 1 UNK 0.1320 15 C2 0.5039 1.1137 1.2326 C.2 1 UNK 0.2745 16 C3 -1.6782 -0.0412 0.6443 C.2 1 UNK 0.0632 17 C4 -2.5005 -0.2626 -0.4089 C.2 1 UNK 0.0004 18 C5 -2.2661 0.3298 -1.7968 C.3 1 UNK 0.0220 19 C6 -3.7371 -1.1278 -0.3645 C.3 1 UNK 0.1180 20 C7 3.2287 0.9577 -0.2430 C.2 1 UNK 0.2203 21 C8 -1.8484 -0.7600 1.9156 C.2 1 UNK 0.0860 22 C9 1.3280 4.3199 -0.5493 C.3 1 UNK 0.0396 23 C10 4.1325 0.2877 -1.2584 C.3 1 UNK 0.0554 24 C11 4.4254 -1.1154 -0.8049 C.ar 1 UNK -0.0015 25 C12 3.5405 -2.1493 -0.5909 C.ar 1 UNK -0.0511 26 C13 -6.0766 -0.9953 -0.7055 C.2 1 UNK 0.3980 27 C14 4.1998 -3.3375 -0.1627 C.ar 1 UNK -0.0545 28 C15 5.5633 -3.1667 -0.0658 C.ar 1 UNK -0.0241 29 H 1.8211 1.1792 -1.7205 H 1 UNK 0.1520 30 H1 -6.8973 0.8046 -1.2464 H 1 UNK 0.1482 31 H2 -8.0210 -0.4683 -1.0892 H 1 UNK 0.1482 32 H3 -1.0815 2.6147 -0.7147 H 1 UNK 0.0672 33 H4 -2.5024 -0.4188 -2.5239 H 1 UNK 0.0424 34 H5 -2.8919 1.1948 -1.8679 H 1 UNK 0.0424 35 H6 -3.6364 -1.9311 -1.0641 H 1 UNK 0.0747 36 H7 -3.8590 -1.5278 0.6204 H 1 UNK 0.0747 37 H8 1.6044 5.2645 -0.1295 H 1 UNK 0.0524 38 H9 0.3508 4.3928 -0.9790 H 1 UNK 0.0524 39 H10 2.0317 4.0470 -1.3077 H 1 UNK 0.0524 40 H11 5.0476 0.8361 -1.3408 H 1 UNK 0.0412 41 H12 3.6487 0.2649 -2.2125 H 1 UNK 0.0412 42 H13 2.5202 -2.0722 -0.7250 H 1 UNK 0.0626 43 H14 3.7130 -4.2223 0.0499 H 1 UNK 0.0623 44 H15 6.2181 -3.9083 0.2279 H 1 UNK 0.0693 @BOND 1 1 14 1 2 1 18 1 3 2 24 ar 4 2 28 ar 5 3 13 1 6 3 22 1 7 4 15 2 8 5 19 1 9 5 26 1 10 6 21 ar 11 7 20 2 12 8 21 ar 13 9 26 2 14 10 14 1 15 10 15 am 16 10 16 1 17 11 13 1 18 11 20 am 19 12 26 am 20 13 14 1 21 13 15 1 22 16 17 2 23 16 21 1 24 17 18 1 25 17 19 1 26 20 23 1 27 23 24 1 28 24 25 ar 29 25 27 ar 30 27 28 ar 31 11 29 1 32 12 30 1 33 12 31 1 34 14 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 25 42 1 45 27 43 1 46 28 44 1 @MOLECULE FDBD01138 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.7741 0.9202 -2.4039 S.3 1 UNK -0.1314 2 S1 2.6883 -3.2925 0.2094 S.2 1 UNK -0.0604 3 O -1.8411 0.2049 2.2164 O.2 1 UNK -0.2731 4 O1 -4.3473 -0.7261 1.8291 O.co2 1 UNK -0.5433 5 O2 1.1798 1.3029 2.0555 O.2 1 UNK -0.2683 6 O3 -4.6872 -2.4433 0.3576 O.co2 1 UNK -0.5433 7 O4 2.9629 2.8175 0.0112 O.2 1 UNK -0.3964 8 N -2.7221 0.4553 0.0477 N.am 1 UNK -0.2536 9 N1 0.2215 1.2688 -0.0872 N.am 1 UNK -0.2963 10 N2 3.3996 1.4984 -0.1739 N.2 1 UNK -0.0779 11 N3 4.0198 -1.1715 -0.4317 N.ar 1 UNK -0.2233 12 N4 5.0966 -3.2200 -0.9160 N.pl3 1 UNK -0.3375 13 C -2.2538 1.5572 -0.7763 C.3 1 UNK 0.1041 14 C1 -1.1237 1.7214 0.2651 C.3 1 UNK 0.1286 15 C2 -1.9258 0.6862 1.1111 C.2 1 UNK 0.2438 16 C3 -3.6823 -0.4087 -0.3503 C.2 1 UNK 0.0567 17 C4 -3.4400 0.2620 -2.7834 C.3 1 UNK 0.0157 18 C5 -4.0605 -0.5017 -1.6373 C.2 1 UNK -0.0509 19 C6 1.2265 1.1097 0.8513 C.2 1 UNK 0.2684 20 C7 -4.2926 -1.3205 0.6185 C.2 1 UNK 0.0857 21 C8 2.5246 0.6368 0.2497 C.2 1 UNK 0.1897 22 C9 2.8294 -0.7918 0.1205 C.ar 1 UNK 0.1067 23 C10 1.9716 -1.7678 0.5298 C.ar 1 UNK 0.0067 24 C11 4.0577 -2.4855 -0.4374 C.ar 1 UNK 0.1562 25 C12 3.9722 3.6883 -0.4755 C.3 1 UNK 0.1072 26 H 0.4205 1.0691 -1.0305 H 1 UNK 0.1499 27 H1 5.0579 -4.2034 -0.8889 H 1 UNK 0.1442 28 H2 5.8877 -2.7686 -1.2897 H 1 UNK 0.1442 29 H3 -2.8276 2.4118 -1.0682 H 1 UNK 0.0644 30 H4 -0.8302 2.6942 0.6004 H 1 UNK 0.0622 31 H5 -3.3615 -0.3943 -3.6248 H 1 UNK 0.0420 32 H6 -4.0729 1.1016 -2.9820 H 1 UNK 0.0420 33 H7 -4.8358 -1.1456 -1.8596 H 1 UNK 0.0599 34 H8 1.0461 -1.6153 0.9603 H 1 UNK 0.0716 35 H9 3.6608 4.7036 -0.3446 H 1 UNK 0.0687 36 H10 4.1373 3.4971 -1.5152 H 1 UNK 0.0687 37 H11 4.8795 3.5208 0.0664 H 1 UNK 0.0687 @BOND 1 1 13 1 2 1 17 1 3 2 23 ar 4 2 24 ar 5 3 15 2 6 4 20 ar 7 5 19 2 8 6 20 ar 9 7 10 1 10 7 25 1 11 8 13 1 12 8 15 am 13 8 16 1 14 9 14 1 15 9 19 am 16 10 21 2 17 11 22 ar 18 11 24 ar 19 12 24 1 20 13 14 1 21 14 15 1 22 16 18 2 23 16 20 1 24 17 18 1 25 19 21 1 26 21 22 1 27 22 23 ar 28 9 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 23 34 1 37 25 35 1 38 25 36 1 39 25 37 1 @MOLECULE FDBD01139 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4109 -1.2939 0.9573 S.3 1 UNK -0.1312 2 O 2.3503 2.5613 -0.7717 O.2 1 UNK -0.2731 3 O1 -2.1468 2.0647 1.5674 O.2 1 UNK -0.2692 4 O2 4.0766 -0.0757 -2.0592 O.co2 1 UNK -0.5433 5 O3 5.4210 0.4950 -0.2994 O.co2 1 UNK -0.5433 6 N 2.2828 0.4886 0.3508 N.am 1 UNK -0.2534 7 N1 -0.6154 1.4166 -0.0490 N.am 1 UNK -0.2968 8 N2 -4.0539 2.4345 -0.3384 N.4 1 UNK 0.2305 9 C 1.2409 0.2660 1.3367 C.3 1 UNK 0.1041 10 C1 0.5787 1.5477 0.7852 C.3 1 UNK 0.1285 11 C2 1.8910 1.7236 -0.0310 C.2 1 UNK 0.2438 12 C3 3.2549 -0.4146 0.0629 C.2 1 UNK 0.0596 13 C4 1.9320 -2.2813 1.1616 C.3 1 UNK 0.0184 14 C5 3.1599 -1.7062 0.4590 C.2 1 UNK -0.0396 15 C6 -1.8998 1.6910 0.4212 C.2 1 UNK 0.2662 16 C7 -2.9848 1.4828 -0.6266 C.3 1 UNK 0.0752 17 C8 4.2324 -2.7482 0.2495 C.3 1 UNK -0.0409 18 C9 4.3832 0.0571 -0.7537 C.2 1 UNK 0.0859 19 C10 -3.4498 0.0663 -0.5540 C.2 1 UNK -0.0131 20 C11 -4.0102 -0.3810 0.7753 C.3 1 UNK -0.0078 21 C12 -3.3741 -0.7628 -1.6103 C.2 1 UNK -0.0750 22 C13 -3.8295 -2.1933 -1.5798 C.3 1 UNK -0.0161 23 C14 -4.4656 -1.8111 0.8030 C.2 1 UNK -0.0834 24 C15 -4.3844 -2.6271 -0.2565 C.2 1 UNK -0.0839 25 H -0.5082 1.1221 -0.9823 H 1 UNK 0.1497 26 H1 -3.6888 3.3849 -0.4001 H 1 UNK 0.2005 27 H2 -4.4126 2.2684 0.6019 H 1 UNK 0.2005 28 H3 -4.8072 2.3150 -1.0157 H 1 UNK 0.2005 29 H4 1.3851 0.1643 2.3921 H 1 UNK 0.0644 30 H5 0.1668 2.2762 1.4519 H 1 UNK 0.0622 31 H6 1.7503 -3.2600 0.7692 H 1 UNK 0.0423 32 H7 2.1542 -2.2846 2.2083 H 1 UNK 0.0423 33 H8 -2.6319 1.6538 -1.6221 H 1 UNK 0.0999 34 H9 5.0708 -2.3028 -0.2440 H 1 UNK 0.0275 35 H10 3.8447 -3.5429 -0.3530 H 1 UNK 0.0275 36 H11 4.5417 -3.1372 1.1971 H 1 UNK 0.0275 37 H12 -4.8470 0.2420 1.0131 H 1 UNK 0.0354 38 H13 -3.2153 -0.2983 1.4868 H 1 UNK 0.0354 39 H14 -2.9811 -0.3953 -2.4909 H 1 UNK 0.0577 40 H15 -2.9933 -2.8180 -1.8154 H 1 UNK 0.0350 41 H16 -4.6226 -2.2816 -2.2926 H 1 UNK 0.0350 42 H17 -4.8604 -2.1838 1.6807 H 1 UNK 0.0572 43 H18 -4.7190 -3.5983 -0.1571 H 1 UNK 0.0572 @BOND 1 1 9 1 2 1 13 1 3 2 11 2 4 3 15 2 5 4 18 ar 6 5 18 ar 7 6 9 1 8 6 11 am 9 6 12 1 10 7 10 1 11 7 15 am 12 8 16 1 13 9 10 1 14 10 11 1 15 12 14 2 16 12 18 1 17 13 14 1 18 14 17 1 19 15 16 1 20 16 19 1 21 19 20 1 22 19 21 2 23 20 23 1 24 21 22 1 25 22 24 1 26 23 24 2 27 7 25 1 28 8 26 1 29 8 27 1 30 8 28 1 31 9 29 1 32 10 30 1 33 13 31 1 34 13 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 24 43 1 @MOLECULE FDBD01140 96 102 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1663 -0.6318 -1.1234 O.3 1 UNK -0.4517 2 O1 2.4971 2.4655 -0.9128 O.3 1 UNK -0.4487 3 O2 -4.0029 -2.5944 -1.5423 O.3 1 UNK -0.4885 4 O3 -6.4263 -2.5311 -0.2436 O.3 1 UNK -0.4913 5 O4 3.3333 3.1922 1.5908 O.3 1 UNK -0.4914 6 O5 2.1175 1.9081 -3.6127 O.3 1 UNK -0.4914 7 N -2.7403 2.1157 2.3451 N.4 1 UNK 0.2450 8 N1 5.2910 -2.8379 0.4558 N.4 1 UNK 0.2449 9 C -2.4927 1.4521 0.9371 C.3 1 UNK 0.0143 10 C1 3.9576 -2.2107 -0.1024 C.3 1 UNK 0.0107 11 C2 -4.1863 2.5949 2.4165 C.3 1 UNK -0.0259 12 C3 5.3364 -2.6844 1.9792 C.3 1 UNK -0.0259 13 C4 -3.5432 0.3895 0.5979 C.ar 1 UNK 0.0499 14 C5 -5.1610 1.4337 2.2810 C.3 1 UNK 0.0135 15 C6 3.7860 -0.7697 0.3559 C.ar 1 UNK 0.0076 16 C7 -2.4057 2.5044 -0.2067 C.3 1 UNK 0.0202 17 C8 -4.8057 0.4158 1.2272 C.ar 1 UNK -0.0266 18 C9 5.1854 -1.2332 2.4294 C.3 1 UNK 0.0133 19 C10 -2.4334 1.0883 3.4572 C.3 1 UNK -0.0409 20 C11 -1.8102 3.3014 2.6338 C.3 1 UNK -0.0409 21 C12 2.7386 -3.1112 0.2709 C.3 1 UNK 0.0200 22 C13 4.2951 -0.3491 1.5947 C.ar 1 UNK -0.0302 23 C14 5.4090 -4.3271 0.1076 C.3 1 UNK -0.0409 24 C15 6.5048 -2.1518 -0.1961 C.3 1 UNK -0.0409 25 C16 -3.2967 -0.6304 -0.3445 C.ar 1 UNK 0.1822 26 C17 -1.1865 2.3288 -1.0951 C.ar 1 UNK -0.0380 27 C18 3.1550 0.1697 -0.4821 C.ar 1 UNK -0.0069 28 C19 -5.7609 -0.5731 0.9295 C.ar 1 UNK -0.0122 29 C20 1.3788 -2.5650 -0.0942 C.ar 1 UNK -0.0415 30 C21 4.1013 0.9812 2.0044 C.ar 1 UNK -0.0125 31 C22 -4.2617 -1.5984 -0.6443 C.ar 1 UNK 0.2046 32 C23 2.9850 1.4929 -0.0682 C.ar 1 UNK 0.1704 33 C24 -5.4899 -1.5745 0.0022 C.ar 1 UNK 0.1655 34 C25 3.4516 1.8984 1.1787 C.ar 1 UNK 0.1624 35 C26 0.1118 2.4168 -0.5672 C.ar 1 UNK -0.0123 36 C27 -1.3394 2.1178 -2.4732 C.ar 1 UNK -0.0547 37 C28 1.0411 -2.3038 -1.4257 C.ar 1 UNK -0.0549 38 C29 0.4427 -2.2897 0.9128 C.ar 1 UNK -0.0549 39 C30 -1.0761 -1.3655 -0.7159 C.ar 1 UNK 0.1286 40 C31 1.2249 2.2728 -1.4000 C.ar 1 UNK 0.1702 41 C32 -0.1705 -1.6871 -1.7315 C.ar 1 UNK -0.0191 42 C33 -0.7848 -1.7034 0.6051 C.ar 1 UNK -0.0191 43 C34 -0.2226 1.9837 -3.3021 C.ar 1 UNK -0.0160 44 C35 1.0618 2.0705 -2.7690 C.ar 1 UNK 0.1621 45 C36 -4.3226 -2.3345 -2.9070 C.3 1 UNK 0.0791 46 C37 -6.3926 -3.6972 0.5770 C.3 1 UNK 0.0790 47 C38 4.4095 4.0744 1.2767 C.3 1 UNK 0.0790 48 C39 2.6630 3.0863 -4.2063 C.3 1 UNK 0.0790 49 H -1.5430 0.9650 1.0129 H 1 UNK 0.0909 50 H1 4.0144 -2.1772 -1.1704 H 1 UNK 0.0908 51 H2 -4.3621 3.2918 1.6239 H 1 UNK 0.0818 52 H3 -4.3422 3.0574 3.3687 H 1 UNK 0.0818 53 H4 6.2750 -3.0568 2.3331 H 1 UNK 0.0818 54 H5 4.5140 -3.2360 2.3845 H 1 UNK 0.0818 55 H6 -6.1233 1.8357 2.0416 H 1 UNK 0.0365 56 H7 -5.1349 0.9140 3.2160 H 1 UNK 0.0365 57 H8 -2.3685 3.4798 0.2317 H 1 UNK 0.0372 58 H9 -3.2691 2.3719 -0.8247 H 1 UNK 0.0372 59 H10 6.1611 -0.7941 2.4372 H 1 UNK 0.0365 60 H11 4.7081 -1.2862 3.3856 H 1 UNK 0.0365 61 H12 -3.0490 0.2234 3.3235 H 1 UNK 0.0778 62 H13 -2.6355 1.5257 4.4126 H 1 UNK 0.0778 63 H14 -1.4031 0.8041 3.4058 H 1 UNK 0.0778 64 H15 -1.9648 4.0632 1.8985 H 1 UNK 0.0778 65 H16 -0.7924 2.9731 2.5987 H 1 UNK 0.0778 66 H17 -2.0248 3.6947 3.6055 H 1 UNK 0.0778 67 H18 2.7567 -3.2650 1.3296 H 1 UNK 0.0372 68 H19 2.8542 -4.0072 -0.3024 H 1 UNK 0.0372 69 H20 4.5865 -4.8600 0.5369 H 1 UNK 0.0778 70 H21 6.3272 -4.7131 0.4986 H 1 UNK 0.0778 71 H22 5.3957 -4.4469 -0.9556 H 1 UNK 0.0778 72 H23 6.4769 -1.1030 0.0138 H 1 UNK 0.0778 73 H24 6.4749 -2.3046 -1.2547 H 1 UNK 0.0778 74 H25 7.4064 -2.5708 0.1995 H 1 UNK 0.0778 75 H26 2.8147 -0.1224 -1.4115 H 1 UNK 0.0660 76 H27 -6.6762 -0.5556 1.4059 H 1 UNK 0.0658 77 H28 4.4446 1.2837 2.9294 H 1 UNK 0.0658 78 H29 0.2448 2.5888 0.4416 H 1 UNK 0.0658 79 H30 -2.2865 2.0610 -2.8792 H 1 UNK 0.0621 80 H31 1.6902 -2.5682 -2.1832 H 1 UNK 0.0621 81 H32 0.6646 -2.5237 1.8931 H 1 UNK 0.0621 82 H33 -0.4007 -1.4665 -2.7130 H 1 UNK 0.0654 83 H34 -1.4739 -1.5206 1.3513 H 1 UNK 0.0654 84 H35 -0.3495 1.8197 -4.3131 H 1 UNK 0.0655 85 H36 -4.0728 -3.1888 -3.5008 H 1 UNK 0.0660 86 H37 -3.7654 -1.4873 -3.2488 H 1 UNK 0.0660 87 H38 -5.3696 -2.1322 -2.9958 H 1 UNK 0.0660 88 H39 -7.1755 -4.3640 0.2815 H 1 UNK 0.0660 89 H40 -6.5299 -3.4171 1.6005 H 1 UNK 0.0660 90 H41 -5.4471 -4.1853 0.4645 H 1 UNK 0.0660 91 H42 4.1914 5.0516 1.6542 H 1 UNK 0.0660 92 H43 4.5337 4.1217 0.2150 H 1 UNK 0.0660 93 H44 5.3106 3.7116 1.7254 H 1 UNK 0.0660 94 H45 3.4809 2.8193 -4.8424 H 1 UNK 0.0660 95 H46 3.0092 3.7454 -3.4378 H 1 UNK 0.0660 96 H47 1.9077 3.5773 -4.7837 H 1 UNK 0.0660 @BOND 1 1 25 1 2 1 39 1 3 2 32 1 4 2 40 1 5 3 31 1 6 3 45 1 7 4 33 1 8 4 46 1 9 5 34 1 10 5 47 1 11 6 44 1 12 6 48 1 13 7 9 1 14 7 11 1 15 7 19 1 16 7 20 1 17 8 10 1 18 8 12 1 19 8 23 1 20 8 24 1 21 9 13 1 22 9 16 1 23 10 15 1 24 10 21 1 25 11 14 1 26 12 18 1 27 13 17 ar 28 13 25 ar 29 14 17 1 30 15 22 ar 31 15 27 ar 32 16 26 1 33 17 28 ar 34 18 22 1 35 21 29 1 36 22 30 ar 37 25 31 ar 38 26 35 ar 39 26 36 ar 40 27 32 ar 41 28 33 ar 42 29 37 ar 43 29 38 ar 44 30 34 ar 45 31 33 ar 46 32 34 ar 47 35 40 ar 48 36 43 ar 49 37 41 ar 50 38 42 ar 51 39 41 ar 52 39 42 ar 53 40 44 ar 54 43 44 ar 55 9 49 1 56 10 50 1 57 11 51 1 58 11 52 1 59 12 53 1 60 12 54 1 61 14 55 1 62 14 56 1 63 16 57 1 64 16 58 1 65 18 59 1 66 18 60 1 67 19 61 1 68 19 62 1 69 19 63 1 70 20 64 1 71 20 65 1 72 20 66 1 73 21 67 1 74 21 68 1 75 23 69 1 76 23 70 1 77 23 71 1 78 24 72 1 79 24 73 1 80 24 74 1 81 27 75 1 82 28 76 1 83 30 77 1 84 35 78 1 85 36 79 1 86 37 80 1 87 38 81 1 88 41 82 1 89 42 83 1 90 43 84 1 91 45 85 1 92 45 86 1 93 45 87 1 94 46 88 1 95 46 89 1 96 46 90 1 97 47 91 1 98 47 92 1 99 47 93 1 100 48 94 1 101 48 95 1 102 48 96 1 @MOLECULE FDBD01141 101 106 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8638 1.7573 0.3217 O.3 1 UNK -0.4553 2 O1 -5.7437 -1.6541 -0.3854 O.3 1 UNK -0.4558 3 O2 3.9844 3.6704 -0.6289 O.2 1 UNK -0.2512 4 O3 -6.2841 -2.7582 1.5706 O.2 1 UNK -0.2512 5 N 5.7083 -0.8568 0.0921 N.4 1 UNK 0.2459 6 N1 -5.1924 1.1588 -0.0929 N.4 1 UNK 0.2459 7 C 2.1327 -0.5230 -0.5142 C.3 1 UNK -0.0238 8 C1 0.8076 -1.0820 0.0161 C.3 1 UNK -0.0341 9 C2 -0.2726 0.0426 -0.0726 C.3 1 UNK -0.0321 10 C3 2.6350 0.6869 0.3004 C.3 1 UNK 0.0136 11 C4 -1.6941 -0.4518 0.3925 C.3 1 UNK -0.0208 12 C5 -2.0619 -1.7325 -0.4149 C.3 1 UNK -0.0316 13 C6 4.5207 -0.4466 -0.7816 C.3 1 UNK 0.0193 14 C7 3.9722 0.9560 -0.4274 C.3 1 UNK 0.1508 15 C8 3.3558 -1.4356 -0.5847 C.3 1 UNK -0.0024 16 C9 0.1987 1.3573 0.6089 C.3 1 UNK -0.0488 17 C10 1.5988 1.8131 0.1575 C.3 1 UNK -0.0435 18 C11 0.3715 -2.3248 -0.7693 C.3 1 UNK -0.0494 19 C12 -2.7638 0.6486 0.0944 C.3 1 UNK -0.0002 20 C13 -0.9957 -2.8321 -0.3246 C.3 1 UNK -0.0493 21 C14 -4.1121 0.1176 -0.4136 C.3 1 UNK 0.0190 22 C15 -3.4480 -2.2989 -0.0541 C.3 1 UNK -0.0070 23 C16 2.8721 0.4031 1.8043 C.3 1 UNK -0.0557 24 C17 -4.5122 -1.2214 0.1924 C.3 1 UNK 0.1455 25 C18 -1.6964 -0.7374 1.9177 C.3 1 UNK -0.0589 26 C19 6.8532 0.1532 -0.1303 C.3 1 UNK -0.0299 27 C20 6.1228 -2.3046 -0.2437 C.3 1 UNK -0.0299 28 C21 5.2554 -0.8065 1.5531 C.3 1 UNK -0.0409 29 C22 -6.3946 0.8934 -1.0064 C.3 1 UNK -0.0299 30 C23 -4.6060 2.5499 -0.3594 C.3 1 UNK -0.0299 31 C24 8.2048 -0.5013 0.1050 C.3 1 UNK -0.0123 32 C25 7.1760 -2.3248 -1.3395 C.3 1 UNK -0.0123 33 C26 -5.5655 0.9866 1.3793 C.3 1 UNK -0.0409 34 C27 8.4602 -1.6294 -0.8925 C.3 1 UNK -0.0434 35 C28 -7.4464 1.9897 -0.8929 C.3 1 UNK -0.0123 36 C29 -5.6623 3.6419 -0.2470 C.3 1 UNK -0.0123 37 C30 -6.8582 3.3701 -1.1490 C.3 1 UNK -0.0434 38 C31 4.7668 3.1109 0.1274 C.2 1 UNK 0.3044 39 C32 -6.5332 -2.4187 0.4217 C.2 1 UNK 0.3044 40 C33 5.7665 3.8291 0.9823 C.3 1 UNK 0.0332 41 C34 -7.7839 -2.7964 -0.3125 C.3 1 UNK 0.0332 42 H 1.8167 -0.3084 -1.5137 H 1 UNK 0.0312 43 H1 0.9317 -1.3872 1.0341 H 1 UNK 0.0306 44 H2 -0.3936 0.2884 -1.1069 H 1 UNK 0.0309 45 H3 -2.1008 -1.4034 -1.4323 H 1 UNK 0.0307 46 H4 4.8837 -0.4430 -1.7881 H 1 UNK 0.0889 47 H5 3.8345 1.5440 -1.3107 H 1 UNK 0.0797 48 H6 3.2829 -2.1121 -1.4105 H 1 UNK 0.0324 49 H7 3.4703 -2.0522 0.2822 H 1 UNK 0.0324 50 H8 0.2174 1.2026 1.6675 H 1 UNK 0.0268 51 H9 -0.4902 2.1249 0.3241 H 1 UNK 0.0268 52 H10 1.5520 2.1135 -0.8684 H 1 UNK 0.0272 53 H11 1.9024 2.6277 0.7813 H 1 UNK 0.0272 54 H12 1.0934 -3.0999 -0.6177 H 1 UNK 0.0268 55 H13 0.3034 -2.0552 -1.8025 H 1 UNK 0.0268 56 H14 -2.3649 1.3077 -0.6481 H 1 UNK 0.0326 57 H15 -2.9640 1.1335 1.0270 H 1 UNK 0.0326 58 H16 -1.2846 -3.6485 -0.9530 H 1 UNK 0.0268 59 H17 -0.9216 -3.1439 0.6963 H 1 UNK 0.0268 60 H18 -4.0125 -0.0456 -1.4664 H 1 UNK 0.0889 61 H19 -3.3512 -2.8870 0.8345 H 1 UNK 0.0306 62 H20 -3.7770 -2.8757 -0.8931 H 1 UNK 0.0306 63 H21 3.5930 -0.3805 1.9101 H 1 UNK 0.0236 64 H22 1.9514 0.1046 2.2604 H 1 UNK 0.0236 65 H23 3.2358 1.2891 2.2815 H 1 UNK 0.0236 66 H24 -4.6147 -1.0829 1.2484 H 1 UNK 0.0791 67 H25 -0.9689 -1.4896 2.1408 H 1 UNK 0.0235 68 H26 -2.6657 -1.0793 2.2151 H 1 UNK 0.0235 69 H27 -1.4562 0.1598 2.4489 H 1 UNK 0.0235 70 H28 6.7364 0.9709 0.5498 H 1 UNK 0.0815 71 H29 6.8121 0.5005 -1.1415 H 1 UNK 0.0815 72 H30 5.2624 -2.8480 -0.5742 H 1 UNK 0.0815 73 H31 6.5338 -2.7560 0.6351 H 1 UNK 0.0815 74 H32 4.9642 0.1926 1.8020 H 1 UNK 0.0778 75 H33 6.0616 -1.1115 2.1871 H 1 UNK 0.0778 76 H34 4.4238 -1.4654 1.6916 H 1 UNK 0.0778 77 H35 -6.8378 -0.0411 -0.7323 H 1 UNK 0.0815 78 H36 -6.0449 0.8723 -2.0174 H 1 UNK 0.0815 79 H37 -4.1931 2.5681 -1.3463 H 1 UNK 0.0815 80 H38 -3.8531 2.7394 0.3769 H 1 UNK 0.0815 81 H39 8.2295 -0.9017 1.0969 H 1 UNK 0.0317 82 H40 8.9648 0.2406 -0.0246 H 1 UNK 0.0317 83 H41 6.7904 -1.8225 -2.2020 H 1 UNK 0.0317 84 H42 7.4070 -3.3449 -1.5652 H 1 UNK 0.0317 85 H43 -5.9708 0.0082 1.5325 H 1 UNK 0.0778 86 H44 -6.2946 1.7212 1.6507 H 1 UNK 0.0778 87 H45 -4.6923 1.1098 1.9853 H 1 UNK 0.0778 88 H46 9.0995 -2.3541 -0.4330 H 1 UNK 0.0269 89 H47 8.9115 -1.1963 -1.7606 H 1 UNK 0.0269 90 H48 -7.8629 1.9687 0.0925 H 1 UNK 0.0317 91 H49 -8.1970 1.8068 -1.6332 H 1 UNK 0.0317 92 H50 -5.2240 4.5772 -0.5262 H 1 UNK 0.0317 93 H51 -6.0088 3.6651 0.7651 H 1 UNK 0.0317 94 H52 -7.6097 4.1086 -0.9623 H 1 UNK 0.0269 95 H53 -6.5285 3.4116 -2.1661 H 1 UNK 0.0269 96 H54 6.3282 3.1165 1.5494 H 1 UNK 0.0342 97 H55 5.2551 4.4919 1.6487 H 1 UNK 0.0342 98 H56 6.4299 4.3916 0.3592 H 1 UNK 0.0342 99 H57 -7.7604 -2.3766 -1.2964 H 1 UNK 0.0342 100 H58 -8.6350 -2.4200 0.2156 H 1 UNK 0.0342 101 H59 -7.8493 -3.8622 -0.3809 H 1 UNK 0.0342 @BOND 1 1 14 1 2 1 38 1 3 2 24 1 4 2 39 1 5 3 38 2 6 4 39 2 7 5 13 1 8 5 26 1 9 5 27 1 10 5 28 1 11 6 21 1 12 6 29 1 13 6 30 1 14 6 33 1 15 7 8 1 16 7 10 1 17 7 15 1 18 8 9 1 19 8 18 1 20 9 11 1 21 9 16 1 22 10 14 1 23 10 17 1 24 10 23 1 25 11 12 1 26 11 19 1 27 11 25 1 28 12 20 1 29 12 22 1 30 13 14 1 31 13 15 1 32 16 17 1 33 18 20 1 34 19 21 1 35 21 24 1 36 22 24 1 37 26 31 1 38 27 32 1 39 29 35 1 40 30 36 1 41 31 34 1 42 32 34 1 43 35 37 1 44 36 37 1 45 38 40 1 46 39 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 12 45 1 51 13 46 1 52 14 47 1 53 15 48 1 54 15 49 1 55 16 50 1 56 16 51 1 57 17 52 1 58 17 53 1 59 18 54 1 60 18 55 1 61 19 56 1 62 19 57 1 63 20 58 1 64 20 59 1 65 21 60 1 66 22 61 1 67 22 62 1 68 23 63 1 69 23 64 1 70 23 65 1 71 24 66 1 72 25 67 1 73 25 68 1 74 25 69 1 75 26 70 1 76 26 71 1 77 27 72 1 78 27 73 1 79 28 74 1 80 28 75 1 81 28 76 1 82 29 77 1 83 29 78 1 84 30 79 1 85 30 80 1 86 31 81 1 87 31 82 1 88 32 83 1 89 32 84 1 90 33 85 1 91 33 86 1 92 33 87 1 93 34 88 1 94 34 89 1 95 35 90 1 96 35 91 1 97 36 92 1 98 36 93 1 99 37 94 1 100 37 95 1 101 40 96 1 102 40 97 1 103 40 98 1 104 41 99 1 105 41 100 1 106 41 101 1 @MOLECULE FDBD01142 107 112 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4656 -1.7071 1.3360 O.3 1 UNK -0.4553 2 O1 -4.5673 2.7435 1.1246 O.3 1 UNK -0.4558 3 O2 3.5871 -2.2304 3.4077 O.2 1 UNK -0.2512 4 O3 -6.8561 2.5572 1.3767 O.2 1 UNK -0.2512 5 N 5.5085 0.2567 -0.3331 N.4 1 UNK 0.2475 6 N1 -5.0989 -0.4947 -0.5017 N.4 1 UNK 0.2475 7 N2 8.1953 0.5957 -1.4565 N.4 1 UNK 0.2465 8 N3 -6.8209 -2.7091 -1.3545 N.4 1 UNK 0.2465 9 C 0.6286 0.8572 -0.4592 C.3 1 UNK -0.0341 10 C1 -0.5047 0.2823 0.4555 C.3 1 UNK -0.0321 11 C2 1.9606 0.7328 0.2884 C.3 1 UNK -0.0238 12 C3 2.3149 -0.7313 0.6228 C.3 1 UNK 0.0136 13 C4 -1.9339 0.4339 -0.1975 C.3 1 UNK -0.0208 14 C5 -2.1264 1.9475 -0.5229 C.3 1 UNK -0.0316 15 C6 -0.1765 -1.1519 0.9486 C.3 1 UNK -0.0488 16 C7 1.2302 -1.2785 1.5634 C.3 1 UNK -0.0435 17 C8 3.6921 -0.5226 1.2905 C.3 1 UNK 0.1507 18 C9 3.2347 1.2559 -0.3683 C.3 1 UNK -0.0025 19 C10 0.3409 2.3077 -0.8705 C.3 1 UNK -0.0494 20 C11 4.3604 0.6326 0.4913 C.3 1 UNK 0.0182 21 C12 -1.0508 2.4764 -1.4786 C.3 1 UNK -0.0493 22 C13 -3.0379 0.0224 0.8245 C.3 1 UNK -0.0003 23 C14 -3.5429 2.2815 -1.0184 C.3 1 UNK -0.0070 24 C15 -4.4922 0.4120 0.4723 C.3 1 UNK 0.0179 25 C16 2.4402 -1.6690 -0.6046 C.3 1 UNK -0.0557 26 C17 -2.0336 -0.4586 -1.4593 C.3 1 UNK -0.0589 27 C18 -4.6157 1.8671 -0.0055 C.3 1 UNK 0.1455 28 C19 5.7632 1.2740 -1.3579 C.3 1 UNK 0.0099 29 C20 6.6955 0.0438 0.5009 C.3 1 UNK 0.0099 30 C21 -4.7192 -1.8828 -0.2211 C.3 1 UNK 0.0099 31 C22 -6.5572 -0.3417 -0.5112 C.3 1 UNK 0.0099 32 C23 6.9242 0.8705 -2.2633 C.3 1 UNK 0.0108 33 C24 7.8898 -0.4035 -0.3385 C.3 1 UNK 0.0108 34 C25 -5.2989 -2.8376 -1.2618 C.3 1 UNK 0.0108 35 C26 -7.2022 -1.2417 -1.5622 C.3 1 UNK 0.0108 36 C27 4.3190 -2.4786 2.4590 C.2 1 UNK 0.3044 37 C28 8.7932 1.8878 -0.9013 C.3 1 UNK -0.0411 38 C29 9.2379 -0.0264 -2.3914 C.3 1 UNK -0.0411 39 C30 -5.7675 2.9998 1.7176 C.2 1 UNK 0.3044 40 C31 -7.3023 -3.5117 -2.5679 C.3 1 UNK -0.0411 41 C32 -7.5058 -3.2935 -0.1199 C.3 1 UNK -0.0411 42 C33 5.1927 -3.6928 2.3683 C.3 1 UNK 0.0332 43 C34 -5.5639 3.9251 2.8788 C.3 1 UNK 0.0332 44 H 5.2925 -0.6211 -0.8055 H 1 UNK 0.2042 45 H1 -4.7495 -0.2524 -1.4288 H 1 UNK 0.2042 46 H2 0.6762 0.2954 -1.3686 H 1 UNK 0.0306 47 H3 -0.5437 0.8823 1.3406 H 1 UNK 0.0309 48 H4 1.7276 1.3584 1.1246 H 1 UNK 0.0312 49 H5 -2.0048 2.4622 0.4073 H 1 UNK 0.0307 50 H6 -0.2448 -1.8210 0.1164 H 1 UNK 0.0268 51 H7 -0.8809 -1.3913 1.7176 H 1 UNK 0.0268 52 H8 1.2580 -0.7289 2.4810 H 1 UNK 0.0272 53 H9 1.4279 -2.3166 1.7310 H 1 UNK 0.0272 54 H10 3.5965 -0.2632 2.3242 H 1 UNK 0.0797 55 H11 3.2729 2.3246 -0.3333 H 1 UNK 0.0324 56 H12 3.3078 0.9984 -1.4043 H 1 UNK 0.0324 57 H13 1.0702 2.6112 -1.5922 H 1 UNK 0.0268 58 H14 0.3866 2.9118 0.0115 H 1 UNK 0.0268 59 H15 4.7894 1.3208 1.1893 H 1 UNK 0.0888 60 H16 -1.2283 3.5145 -1.6675 H 1 UNK 0.0268 61 H17 -1.0975 1.9201 -2.3915 H 1 UNK 0.0268 62 H18 -2.7981 0.4792 1.7619 H 1 UNK 0.0326 63 H19 -3.0281 -1.0475 0.8324 H 1 UNK 0.0326 64 H20 -3.7182 1.7646 -1.9387 H 1 UNK 0.0306 65 H21 -3.6057 3.3412 -1.1528 H 1 UNK 0.0306 66 H22 -5.0369 0.3202 1.3887 H 1 UNK 0.0888 67 H23 1.4774 -1.8009 -1.0525 H 1 UNK 0.0236 68 H24 2.8206 -2.6185 -0.2907 H 1 UNK 0.0236 69 H25 3.1091 -1.2351 -1.3182 H 1 UNK 0.0236 70 H26 -1.2752 -0.1740 -2.1583 H 1 UNK 0.0235 71 H27 -2.9970 -0.3351 -1.9083 H 1 UNK 0.0235 72 H28 -1.8976 -1.4833 -1.1830 H 1 UNK 0.0235 73 H29 -5.5549 1.9411 -0.5128 H 1 UNK 0.0791 74 H30 6.0010 2.2003 -0.8780 H 1 UNK 0.0868 75 H31 4.8844 1.3744 -1.9600 H 1 UNK 0.0868 76 H32 6.4793 -0.7098 1.2291 H 1 UNK 0.0868 77 H33 6.9446 0.9693 0.9767 H 1 UNK 0.0868 78 H34 -5.0870 -2.1561 0.7458 H 1 UNK 0.0868 79 H35 -3.6521 -1.9544 -0.2544 H 1 UNK 0.0868 80 H36 -6.7994 0.6775 -0.7290 H 1 UNK 0.0868 81 H37 -6.9327 -0.6226 0.4506 H 1 UNK 0.0868 82 H38 6.6549 -0.0150 -2.8002 H 1 UNK 0.0868 83 H39 7.1218 1.6786 -2.9362 H 1 UNK 0.0868 84 H40 8.7476 -0.4891 0.2953 H 1 UNK 0.0868 85 H41 7.6514 -1.3456 -0.7862 H 1 UNK 0.0868 86 H42 -4.8721 -2.6119 -2.2167 H 1 UNK 0.0868 87 H43 -5.0639 -3.8389 -0.9666 H 1 UNK 0.0868 88 H44 -8.2659 -1.1462 -1.4962 H 1 UNK 0.0868 89 H45 -6.8514 -0.9369 -2.5260 H 1 UNK 0.0868 90 H46 8.0900 2.3515 -0.2415 H 1 UNK 0.0778 91 H47 9.0169 2.5531 -1.7089 H 1 UNK 0.0778 92 H48 9.6914 1.6635 -0.3648 H 1 UNK 0.0778 93 H49 8.8521 -0.9368 -2.8004 H 1 UNK 0.0778 94 H50 10.1320 -0.2332 -1.8412 H 1 UNK 0.0778 95 H51 9.4576 0.6564 -3.1854 H 1 UNK 0.0778 96 H52 -6.8414 -3.1289 -3.4544 H 1 UNK 0.0778 97 H53 -8.3655 -3.4261 -2.6532 H 1 UNK 0.0778 98 H54 -7.0362 -4.5406 -2.4434 H 1 UNK 0.0778 99 H55 -7.1921 -2.7555 0.7502 H 1 UNK 0.0778 100 H56 -7.2378 -4.3244 -0.0178 H 1 UNK 0.0778 101 H57 -8.5671 -3.2098 -0.2276 H 1 UNK 0.0778 102 H58 5.7314 -3.6763 1.4440 H 1 UNK 0.0342 103 H59 4.5858 -4.5730 2.4118 H 1 UNK 0.0342 104 H60 5.8847 -3.6960 3.1844 H 1 UNK 0.0342 105 H61 -4.5247 4.1647 2.9660 H 1 UNK 0.0342 106 H62 -5.8966 3.4486 3.7772 H 1 UNK 0.0342 107 H63 -6.1250 4.8227 2.7223 H 1 UNK 0.0342 @BOND 1 1 17 1 2 1 36 1 3 2 27 1 4 2 39 1 5 3 36 2 6 4 39 2 7 5 20 1 8 5 28 1 9 5 29 1 10 6 24 1 11 6 30 1 12 6 31 1 13 7 32 1 14 7 33 1 15 7 37 1 16 7 38 1 17 8 34 1 18 8 35 1 19 8 40 1 20 8 41 1 21 9 10 1 22 9 11 1 23 9 19 1 24 10 13 1 25 10 15 1 26 11 12 1 27 11 18 1 28 12 16 1 29 12 17 1 30 12 25 1 31 13 14 1 32 13 22 1 33 13 26 1 34 14 21 1 35 14 23 1 36 15 16 1 37 17 20 1 38 18 20 1 39 19 21 1 40 22 24 1 41 23 27 1 42 24 27 1 43 28 32 1 44 29 33 1 45 30 34 1 46 31 35 1 47 36 42 1 48 39 43 1 49 5 44 1 50 6 45 1 51 9 46 1 52 10 47 1 53 11 48 1 54 14 49 1 55 15 50 1 56 15 51 1 57 16 52 1 58 16 53 1 59 17 54 1 60 18 55 1 61 18 56 1 62 19 57 1 63 19 58 1 64 20 59 1 65 21 60 1 66 21 61 1 67 22 62 1 68 22 63 1 69 23 64 1 70 23 65 1 71 24 66 1 72 25 67 1 73 25 68 1 74 25 69 1 75 26 70 1 76 26 71 1 77 26 72 1 78 27 73 1 79 28 74 1 80 28 75 1 81 29 76 1 82 29 77 1 83 30 78 1 84 30 79 1 85 31 80 1 86 31 81 1 87 32 82 1 88 32 83 1 89 33 84 1 90 33 85 1 91 34 86 1 92 34 87 1 93 35 88 1 94 35 89 1 95 37 90 1 96 37 91 1 97 37 92 1 98 38 93 1 99 38 94 1 100 38 95 1 101 40 96 1 102 40 97 1 103 40 98 1 104 41 99 1 105 41 100 1 106 41 101 1 107 42 102 1 108 42 103 1 109 42 104 1 110 43 105 1 111 43 106 1 112 43 107 1 @MOLECULE FDBD01143 98 103 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6756 -1.7867 0.2244 O.3 1 UNK -0.4553 2 O1 5.9357 1.6749 -0.5674 O.3 1 UNK -0.4558 3 O2 -3.8094 -3.5853 -0.9384 O.2 1 UNK -0.2512 4 O3 6.5284 2.5894 1.4696 O.2 1 UNK -0.2512 5 N -5.5075 0.8762 0.2494 N.4 1 UNK 0.2459 6 N1 5.3241 -1.1330 -0.5701 N.4 1 UNK 0.2400 7 C -1.9514 0.5675 -0.4947 C.3 1 UNK -0.0238 8 C1 -2.4316 -0.6951 0.2505 C.3 1 UNK 0.0136 9 C2 -0.6048 1.0832 0.0252 C.3 1 UNK -0.0341 10 C3 0.4650 -0.0363 -0.1818 C.3 1 UNK -0.0321 11 C4 1.9056 0.4200 0.2633 C.3 1 UNK -0.0208 12 C5 -4.3474 0.5178 -0.6821 C.3 1 UNK 0.0193 13 C6 -3.7951 -0.9081 -0.4464 C.3 1 UNK 0.1508 14 C7 -3.1709 1.4866 -0.4568 C.3 1 UNK -0.0024 15 C8 2.2496 1.7522 -0.4660 C.3 1 UNK -0.0316 16 C9 -1.4076 -1.8118 -0.0075 C.3 1 UNK -0.0435 17 C10 0.0102 -1.3930 0.4245 C.3 1 UNK -0.0488 18 C11 -0.1908 2.3776 -0.6854 C.3 1 UNK -0.0494 19 C12 1.1953 2.8471 -0.2577 C.3 1 UNK -0.0493 20 C13 2.9589 -0.6612 -0.1465 C.3 1 UNK -0.0003 21 C14 -2.6049 -0.5143 1.7792 C.3 1 UNK -0.0557 22 C15 3.6522 2.2836 -0.1199 C.3 1 UNK -0.0070 23 C16 4.2886 -0.1077 -0.6954 C.3 1 UNK 0.0175 24 C17 1.9636 0.6005 1.8039 C.3 1 UNK -0.0589 25 C18 4.7188 1.1860 -0.0020 C.3 1 UNK 0.1455 26 C19 -5.9228 2.3441 0.0185 C.3 1 UNK -0.0299 27 C20 -6.6642 -0.1129 -0.0044 C.3 1 UNK -0.0299 28 C21 -5.0141 0.7307 1.6907 C.3 1 UNK -0.0409 29 C22 -7.0063 2.4386 -1.0433 C.3 1 UNK -0.0123 30 C23 -8.0046 0.5308 0.3107 C.3 1 UNK -0.0123 31 C24 -8.2815 1.7212 -0.6052 C.3 1 UNK -0.0434 32 C25 5.5629 -1.4521 0.8445 C.3 1 UNK -0.0315 33 C26 4.9526 -2.3346 -1.3304 C.3 1 UNK -0.0315 34 C27 -4.5812 -3.1118 -0.1154 C.2 1 UNK 0.3044 35 C28 6.6782 -2.4877 0.9957 C.3 1 UNK -0.0123 36 C29 6.0481 -3.3990 -1.2503 C.3 1 UNK -0.0123 37 C30 6.3751 -3.7501 0.1966 C.3 1 UNK -0.0434 38 C31 6.7480 2.3617 0.2877 C.2 1 UNK 0.3044 39 C32 -5.5687 -3.9195 0.6711 C.3 1 UNK 0.0332 40 C33 7.9795 2.8107 -0.4389 C.3 1 UNK 0.0332 41 H 6.1931 -0.7697 -0.9615 H 1 UNK 0.2037 42 H1 -1.6723 0.4229 -1.5175 H 1 UNK 0.0312 43 H2 -0.6897 1.3159 1.0661 H 1 UNK 0.0306 44 H3 0.5473 -0.2105 -1.2343 H 1 UNK 0.0309 45 H4 -4.7438 0.5818 -1.6739 H 1 UNK 0.0889 46 H5 -3.6777 -1.4321 -1.3719 H 1 UNK 0.0797 47 H6 -3.1232 2.2200 -1.2345 H 1 UNK 0.0324 48 H7 -3.2514 2.0403 0.4552 H 1 UNK 0.0324 49 H8 2.2457 1.4972 -1.5052 H 1 UNK 0.0307 50 H9 -1.3988 -2.0399 -1.0529 H 1 UNK 0.0272 51 H10 -1.6935 -2.6672 0.5683 H 1 UNK 0.0272 52 H11 0.0294 -1.3112 1.4912 H 1 UNK 0.0268 53 H12 0.6842 -2.1417 0.0639 H 1 UNK 0.0268 54 H13 -0.9017 3.1423 -0.4516 H 1 UNK 0.0268 55 H14 -0.1632 2.1824 -1.7371 H 1 UNK 0.0268 56 H15 1.4659 3.7049 -0.8372 H 1 UNK 0.0268 57 H16 1.1616 3.0864 0.7847 H 1 UNK 0.0268 58 H17 2.5212 -1.2801 -0.9016 H 1 UNK 0.0326 59 H18 3.2053 -1.1903 0.7503 H 1 UNK 0.0326 60 H19 -3.3167 0.2619 1.9681 H 1 UNK 0.0236 61 H20 -1.6646 -0.2499 2.2160 H 1 UNK 0.0236 62 H21 -2.9531 -1.4300 2.2094 H 1 UNK 0.0236 63 H22 3.5957 2.8010 0.8150 H 1 UNK 0.0306 64 H23 3.9505 2.9229 -0.9244 H 1 UNK 0.0306 65 H24 4.1428 0.1391 -1.7263 H 1 UNK 0.0888 66 H25 1.2485 1.3378 2.1038 H 1 UNK 0.0235 67 H26 2.9447 0.9184 2.0891 H 1 UNK 0.0235 68 H27 1.7376 -0.3303 2.2808 H 1 UNK 0.0235 69 H28 4.8573 0.9497 1.0323 H 1 UNK 0.0791 70 H29 -5.0688 2.9040 -0.3011 H 1 UNK 0.0815 71 H30 -6.3063 2.7400 0.9356 H 1 UNK 0.0815 72 H31 -6.5332 -0.9730 0.6185 H 1 UNK 0.0815 73 H32 -6.6537 -0.3950 -1.0365 H 1 UNK 0.0815 74 H33 -4.2122 1.4175 1.8642 H 1 UNK 0.0778 75 H34 -4.6681 -0.2692 1.8500 H 1 UNK 0.0778 76 H35 -5.8170 0.9421 2.3656 H 1 UNK 0.0778 77 H36 -6.6481 1.9909 -1.9467 H 1 UNK 0.0317 78 H37 -7.2376 3.4720 -1.1967 H 1 UNK 0.0317 79 H38 -7.9988 0.8673 1.3264 H 1 UNK 0.0317 80 H39 -8.7724 -0.1982 0.1560 H 1 UNK 0.0317 81 H40 -8.7933 1.3703 -1.4769 H 1 UNK 0.0269 82 H41 -8.8727 2.4220 -0.0536 H 1 UNK 0.0269 83 H42 4.6629 -1.8432 1.2711 H 1 UNK 0.0814 84 H43 5.8605 -0.5566 1.3489 H 1 UNK 0.0814 85 H44 4.8005 -2.0664 -2.3550 H 1 UNK 0.0814 86 H45 4.0556 -2.7386 -0.9096 H 1 UNK 0.0814 87 H46 6.7768 -2.7451 2.0296 H 1 UNK 0.0317 88 H47 7.5864 -2.0623 0.6228 H 1 UNK 0.0317 89 H48 6.9310 -3.0269 -1.7267 H 1 UNK 0.0317 90 H49 5.6967 -4.2826 -1.7409 H 1 UNK 0.0317 91 H50 5.5381 -4.2522 0.6351 H 1 UNK 0.0269 92 H51 7.2358 -4.3856 0.2130 H 1 UNK 0.0269 93 H52 -6.1224 -3.2730 1.3194 H 1 UNK 0.0342 94 H53 -5.0479 -4.6494 1.2551 H 1 UNK 0.0342 95 H54 -6.2407 -4.4128 0.0004 H 1 UNK 0.0342 96 H55 7.9307 2.4866 -1.4575 H 1 UNK 0.0342 97 H56 8.8438 2.3877 0.0290 H 1 UNK 0.0342 98 H57 8.0432 3.8783 -0.4070 H 1 UNK 0.0342 @BOND 1 1 13 1 2 1 34 1 3 2 25 1 4 2 38 1 5 3 34 2 6 4 38 2 7 5 12 1 8 5 26 1 9 5 27 1 10 5 28 1 11 6 23 1 12 6 32 1 13 6 33 1 14 7 8 1 15 7 9 1 16 7 14 1 17 8 13 1 18 8 16 1 19 8 21 1 20 9 10 1 21 9 18 1 22 10 11 1 23 10 17 1 24 11 15 1 25 11 20 1 26 11 24 1 27 12 13 1 28 12 14 1 29 15 19 1 30 15 22 1 31 16 17 1 32 18 19 1 33 20 23 1 34 22 25 1 35 23 25 1 36 26 29 1 37 27 30 1 38 29 31 1 39 30 31 1 40 32 35 1 41 33 36 1 42 34 39 1 43 35 37 1 44 36 37 1 45 38 40 1 46 6 41 1 47 7 42 1 48 9 43 1 49 10 44 1 50 12 45 1 51 13 46 1 52 14 47 1 53 14 48 1 54 15 49 1 55 16 50 1 56 16 51 1 57 17 52 1 58 17 53 1 59 18 54 1 60 18 55 1 61 19 56 1 62 19 57 1 63 20 58 1 64 20 59 1 65 21 60 1 66 21 61 1 67 21 62 1 68 22 63 1 69 22 64 1 70 23 65 1 71 24 66 1 72 24 67 1 73 24 68 1 74 25 69 1 75 26 70 1 76 26 71 1 77 27 72 1 78 27 73 1 79 28 74 1 80 28 75 1 81 28 76 1 82 29 77 1 83 29 78 1 84 30 79 1 85 30 80 1 86 31 81 1 87 31 82 1 88 32 83 1 89 32 84 1 90 33 85 1 91 33 86 1 92 35 87 1 93 35 88 1 94 36 89 1 95 36 90 1 96 37 91 1 97 37 92 1 98 39 93 1 99 39 94 1 100 39 95 1 101 40 96 1 102 40 97 1 103 40 98 1 @MOLECULE FDBD01144 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4193 -1.8975 -1.3902 O.2 1 UNK -0.2680 2 O1 -4.1627 1.5507 -3.0413 O.co2 1 UNK -0.5478 3 O2 -2.0628 1.3080 -2.1886 O.co2 1 UNK -0.5478 4 O3 2.4565 -2.7538 -0.8862 O.3 1 UNK -0.4610 5 O4 1.5077 -3.0335 1.1959 O.2 1 UNK -0.2444 6 N -2.6344 0.6614 1.1016 N.3 1 UNK -0.2236 7 N1 -2.9443 -0.0819 -0.0623 N.am 1 UNK -0.2211 8 N2 -0.1443 -0.9377 0.8149 N.4 1 UNK 0.2459 9 C -3.9688 0.4266 -0.9837 C.3 1 UNK 0.0816 10 C1 -1.3018 -1.8191 0.7072 C.3 1 UNK 0.0572 11 C2 -2.9189 2.0879 0.9372 C.3 1 UNK 0.0170 12 C3 -3.2611 0.0856 2.2932 C.3 1 UNK 0.0172 13 C4 -5.0024 1.3254 -0.3111 C.3 1 UNK -0.0264 14 C5 -1.9923 -2.1386 2.0377 C.3 1 UNK 0.0002 15 C6 -4.3799 2.3827 0.6022 C.3 1 UNK -0.0365 16 C7 -2.3320 -0.9461 2.9309 C.3 1 UNK -0.0330 17 C8 -2.2603 -1.2644 -0.3397 C.2 1 UNK 0.2780 18 C9 0.8031 -1.2009 -0.2562 C.3 1 UNK 0.0771 19 C10 -3.2696 1.1311 -2.1122 C.2 1 UNK 0.0636 20 C11 1.7511 -0.0121 -0.4815 C.3 1 UNK 0.0048 21 C12 2.6300 0.3624 0.7202 C.3 1 UNK -0.0220 22 C13 1.6084 -2.4285 0.1362 C.2 1 UNK 0.3560 23 C14 3.5897 1.4920 0.4432 C.ar 1 UNK -0.0471 24 C15 4.8668 1.2180 -0.0466 C.ar 1 UNK -0.0586 25 C16 3.2004 2.8111 0.6763 C.ar 1 UNK -0.0586 26 C17 3.2798 -3.9031 -0.6639 C.3 1 UNK 0.0899 27 C18 5.7545 2.2628 -0.3030 C.ar 1 UNK -0.0615 28 C19 4.0883 3.8560 0.4197 C.ar 1 UNK -0.0615 29 C20 4.1534 -4.1265 -1.8798 C.3 1 UNK -0.0306 30 C21 5.3653 3.5818 -0.0700 C.ar 1 UNK -0.0617 31 H 0.3135 -1.0943 1.7129 H 1 UNK 0.2030 32 H1 -0.4605 0.0294 0.7429 H 1 UNK 0.2030 33 H2 -4.5347 -0.4028 -1.3535 H 1 UNK 0.0577 34 H3 -0.9421 -2.7745 0.3866 H 1 UNK 0.0950 35 H4 -2.3068 2.4664 0.1454 H 1 UNK 0.0443 36 H5 -2.7089 2.5609 1.8737 H 1 UNK 0.0443 37 H6 -4.1790 -0.3890 2.0156 H 1 UNK 0.0443 38 H7 -3.4529 0.8666 2.9990 H 1 UNK 0.0443 39 H8 -5.6559 0.7129 0.2743 H 1 UNK 0.0288 40 H9 -5.5250 1.8443 -1.0873 H 1 UNK 0.0288 41 H10 -1.3464 -2.7870 2.5921 H 1 UNK 0.0325 42 H11 -2.9339 -2.5720 1.7722 H 1 UNK 0.0325 43 H12 -4.4336 3.3324 0.1122 H 1 UNK 0.0279 44 H13 -4.9286 2.3790 1.5208 H 1 UNK 0.0279 45 H14 -2.8039 -1.3170 3.8167 H 1 UNK 0.0280 46 H15 -1.4086 -0.4416 3.1253 H 1 UNK 0.0280 47 H16 0.2697 -1.3589 -1.1702 H 1 UNK 0.0969 48 H17 1.1572 0.8409 -0.7354 H 1 UNK 0.0329 49 H18 2.4234 -0.3125 -1.2578 H 1 UNK 0.0329 50 H19 3.1965 -0.4993 1.0055 H 1 UNK 0.0315 51 H20 1.9723 0.6951 1.4959 H 1 UNK 0.0315 52 H21 5.1548 0.2422 -0.2193 H 1 UNK 0.0620 53 H22 2.2556 3.0140 1.0386 H 1 UNK 0.0620 54 H23 2.6616 -4.7616 -0.5038 H 1 UNK 0.0694 55 H24 3.8937 -3.7465 0.1984 H 1 UNK 0.0694 56 H25 6.6993 2.0599 -0.6651 H 1 UNK 0.0618 57 H26 3.8004 4.8319 0.5922 H 1 UNK 0.0618 58 H27 3.5354 -4.2825 -2.7392 H 1 UNK 0.0262 59 H28 4.7699 -4.9869 -1.7228 H 1 UNK 0.0262 60 H29 4.7725 -3.2680 -2.0368 H 1 UNK 0.0262 61 H30 6.0221 4.3548 -0.2599 H 1 UNK 0.0618 @BOND 1 1 17 2 2 2 19 ar 3 3 19 ar 4 4 22 1 5 4 26 1 6 5 22 2 7 6 7 1 8 6 11 1 9 6 12 1 10 7 9 1 11 7 17 am 12 8 10 1 13 8 18 1 14 9 13 1 15 9 19 1 16 10 14 1 17 10 17 1 18 11 15 1 19 12 16 1 20 13 15 1 21 14 16 1 22 18 20 1 23 18 22 1 24 20 21 1 25 21 23 1 26 23 24 ar 27 23 25 ar 28 24 27 ar 29 25 28 ar 30 26 29 1 31 27 30 ar 32 28 30 ar 33 8 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 16 46 1 49 18 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 21 51 1 54 24 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 63 30 61 1 @MOLECULE FDBD01145 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.6784 0.6621 -1.1886 N.ar 1 UNK -0.0641 2 N1 -4.2612 -0.6730 -0.4901 N.ar 1 UNK -0.2876 3 N2 -2.2010 -0.5579 -1.4777 N.ar 1 UNK 0.0178 4 N3 1.7720 0.9784 -1.6946 N.ar 1 UNK -0.2545 5 N4 3.0122 -1.6447 1.9056 N.ar 1 UNK -0.5633 6 N5 2.3947 -1.7492 -0.2704 N.ar 1 UNK -0.1550 7 N6 2.1128 -2.6021 1.6385 N.ar 1 UNK -0.3597 8 N7 1.7178 -2.7002 0.3616 N.ar 1 UNK -0.0878 9 C -4.6684 1.7706 -0.1760 C.3 1 UNK 0.0526 10 C1 -3.9032 0.5851 -0.6021 C.ar 1 UNK 0.2855 11 C2 -4.3684 2.1971 1.2749 C.3 1 UNK -0.0421 12 C3 -3.1448 -2.8258 -1.1346 C.3 1 UNK 0.0114 13 C4 -1.9086 1.8397 -1.5039 C.3 1 UNK 0.2047 14 C5 -3.1958 -1.3303 -1.0358 C.ar 1 UNK 0.1787 15 C6 -2.5107 -3.4685 0.1029 C.3 1 UNK -0.0463 16 C7 -5.2045 3.4014 1.7076 C.3 1 UNK -0.0554 17 C8 -0.4666 1.6761 -1.1056 C.ar 1 UNK 0.0376 18 C9 -2.4368 -4.9889 -0.0367 C.3 1 UNK -0.0555 19 C10 -4.9251 3.7837 3.1524 C.3 1 UNK -0.0653 20 C11 -0.0260 2.0471 0.1598 C.ar 1 UNK -0.0490 21 C12 0.4637 1.1515 -1.9883 C.ar 1 UNK 0.0375 22 C13 -1.7720 -5.6280 1.1721 C.3 1 UNK -0.0653 23 C14 2.1633 1.3505 -0.4551 C.ar 1 UNK 0.0716 24 C15 1.3126 1.8844 0.4993 C.ar 1 UNK -0.0352 25 C16 3.5652 1.1513 -0.1736 C.ar 1 UNK 0.0078 26 C17 4.0409 -0.0420 0.3701 C.ar 1 UNK -0.0096 27 C18 4.4517 2.1897 -0.4594 C.ar 1 UNK -0.0520 28 C19 5.4031 -0.1969 0.6279 C.ar 1 UNK -0.0536 29 C20 5.8139 2.0347 -0.2014 C.ar 1 UNK -0.0611 30 C21 3.1581 -1.1375 0.6789 C.ar 1 UNK 0.0028 31 C22 6.2894 0.8416 0.3423 C.ar 1 UNK -0.0612 32 H -5.0881 -1.0476 -0.1092 H 1 UNK 0.1725 33 H1 1.7629 -3.1984 2.3394 H 1 UNK 0.1651 34 H2 -5.7121 1.5488 -0.2565 H 1 UNK 0.0390 35 H3 -4.3798 2.5812 -0.8121 H 1 UNK 0.0390 36 H4 -3.3320 2.4517 1.3519 H 1 UNK 0.0271 37 H5 -4.6169 1.3774 1.9162 H 1 UNK 0.0271 38 H6 -2.5687 -3.0944 -1.9953 H 1 UNK 0.0345 39 H7 -4.1504 -3.1835 -1.2105 H 1 UNK 0.0345 40 H8 -2.3217 2.6762 -0.9800 H 1 UNK 0.1110 41 H9 -1.9501 1.9959 -2.5616 H 1 UNK 0.1110 42 H10 -3.1000 -3.2257 0.9624 H 1 UNK 0.0269 43 H11 -1.5152 -3.0903 0.2071 H 1 UNK 0.0269 44 H12 -6.2417 3.1589 1.6065 H 1 UNK 0.0263 45 H13 -4.9449 4.2316 1.0845 H 1 UNK 0.0263 46 H14 -1.8716 -5.2305 -0.9125 H 1 UNK 0.0263 47 H15 -3.4346 -5.3681 -0.1105 H 1 UNK 0.0263 48 H16 -5.1786 2.9653 3.7933 H 1 UNK 0.0230 49 H17 -5.5131 4.6381 3.4154 H 1 UNK 0.0230 50 H18 -3.8869 4.0168 3.2653 H 1 UNK 0.0230 51 H19 -0.6898 2.4417 0.8444 H 1 UNK 0.0623 52 H20 0.1378 0.8759 -2.9279 H 1 UNK 0.0834 53 H21 -0.7710 -5.2614 1.2640 H 1 UNK 0.0230 54 H22 -1.7527 -6.6906 1.0483 H 1 UNK 0.0230 55 H23 -2.3245 -5.3818 2.0547 H 1 UNK 0.0230 56 H24 1.6614 2.1529 1.4327 H 1 UNK 0.0639 57 H25 4.0999 3.0725 -0.8617 H 1 UNK 0.0624 58 H26 5.7551 -1.0798 1.0299 H 1 UNK 0.0624 59 H27 6.4698 2.8029 -0.4129 H 1 UNK 0.0618 60 H28 7.2971 0.7271 0.5333 H 1 UNK 0.0618 @BOND 1 1 3 ar 2 1 10 ar 3 1 13 1 4 2 10 ar 5 2 14 ar 6 3 14 ar 7 4 21 ar 8 4 23 ar 9 5 7 ar 10 5 30 ar 11 6 8 ar 12 6 30 ar 13 7 8 ar 14 9 10 1 15 9 11 1 16 11 16 1 17 12 14 1 18 12 15 1 19 13 17 1 20 15 18 1 21 16 19 1 22 17 20 ar 23 17 21 ar 24 18 22 1 25 20 24 ar 26 23 24 ar 27 23 25 1 28 25 26 ar 29 25 27 ar 30 26 28 ar 31 26 30 1 32 27 29 ar 33 28 31 ar 34 29 31 ar 35 2 32 1 36 7 33 1 37 9 34 1 38 9 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 24 56 1 60 27 57 1 61 28 58 1 62 29 59 1 63 31 60 1 @MOLECULE FDBD01146 78 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.8392 1.8704 0.6814 C.3 1 UNK -0.0636 2 C1 -5.7446 0.3841 1.0806 C.3 1 UNK -0.0293 3 C2 -4.8778 -0.4240 0.0883 C.3 1 UNK 0.1479 4 C3 -4.7751 -1.8135 0.6630 C.2 1 UNK 0.2398 5 O -4.0785 -2.0006 1.6475 O.2 1 UNK -0.2739 6 N -5.4587 -2.8207 0.0867 N.am 1 UNK -0.2387 7 C4 -6.1819 -2.6954 -1.0416 C.2 1 UNK 0.3122 8 O1 -6.8054 -3.6464 -1.4827 O.2 1 UNK -0.2520 9 N1 -6.1996 -1.5144 -1.6871 N.am 1 UNK -0.2387 10 C5 -5.5709 -0.4058 -1.2527 C.2 1 UNK 0.2398 11 O2 -5.5529 0.6151 -1.9210 O.2 1 UNK -0.2739 12 C6 -3.4615 0.1510 -0.0265 C.ar 1 UNK -0.0237 13 C7 -2.9180 0.9162 1.0100 C.ar 1 UNK -0.0571 14 C8 -1.6268 1.4384 0.9008 C.ar 1 UNK -0.0615 15 C9 -0.8708 1.1955 -0.2486 C.ar 1 UNK -0.0617 16 C10 -1.4079 0.4293 -1.2861 C.ar 1 UNK -0.0615 17 C11 -2.6997 -0.0907 -1.1736 C.ar 1 UNK -0.0571 18 C12 13.1399 -1.3500 -1.4124 C.3 1 UNK 0.0788 19 O3 12.0261 -1.1077 -0.5436 O.3 1 UNK -0.4951 20 C13 11.4736 0.1716 -0.6293 C.ar 1 UNK 0.1208 21 C14 10.3763 0.5009 0.1701 C.ar 1 UNK -0.0104 22 C15 9.7993 1.7712 0.0919 C.ar 1 UNK 0.0097 23 C16 8.6878 2.1036 0.8703 C.ar 1 UNK -0.0031 24 C17 8.1506 3.3895 0.7784 C.ar 1 UNK -0.0372 25 C18 8.7290 4.3092 -0.0995 C.ar 1 UNK 0.0286 26 N2 9.7942 3.9630 -0.8518 N.ar 1 UNK -0.2550 27 C19 10.3343 2.7288 -0.7765 C.ar 1 UNK 0.0715 28 C20 11.4355 2.4062 -1.5731 C.ar 1 UNK -0.0323 29 C21 11.9996 1.1301 -1.5024 C.ar 1 UNK -0.0179 30 C22 8.0600 1.0768 1.8097 C.3 1 UNK 0.1232 31 C23 6.7067 0.6122 1.2360 C.3 1 UNK 0.0102 32 C24 6.0957 -0.4865 2.1362 C.3 1 UNK -0.0032 33 C25 5.8224 -1.7426 1.2840 C.3 1 UNK -0.0200 34 C26 4.8775 -1.3364 0.1319 C.3 1 UNK -0.0088 35 C27 5.5400 -0.2166 -0.7036 C.3 1 UNK -0.0312 36 N3 6.8639 0.1236 -0.1495 N.4 1 UNK 0.2399 37 C28 7.7386 -1.0642 -0.2057 C.3 1 UNK -0.0249 38 C29 7.1715 -2.1931 0.6840 C.3 1 UNK 0.0203 39 C30 7.0033 -3.4474 -0.1229 C.2 1 UNK -0.0828 40 C31 7.6235 -4.5761 0.2282 C.2 1 UNK -0.1022 41 O4 7.8753 1.6466 3.1085 O.3 1 UNK -0.3815 42 H -6.4458 2.3925 1.3916 H 1 UNK 0.0230 43 H1 -6.2786 1.9513 -0.2908 H 1 UNK 0.0230 44 H2 -4.8588 2.2988 0.6664 H 1 UNK 0.0230 45 H3 -6.7299 -0.0328 1.0986 H 1 UNK 0.0280 46 H4 -5.2849 0.3279 2.0452 H 1 UNK 0.0280 47 H5 -5.4275 -3.7050 0.5182 H 1 UNK 0.1591 48 H6 -6.7043 -1.4576 -2.5305 H 1 UNK 0.1591 49 H7 -3.4739 1.0963 1.8606 H 1 UNK 0.0621 50 H8 -1.2317 2.0033 1.6688 H 1 UNK 0.0618 51 H9 0.0828 1.5814 -0.3312 H 1 UNK 0.0618 52 H10 -0.8505 0.2475 -2.1354 H 1 UNK 0.0618 53 H11 -3.0938 -0.6564 -1.9415 H 1 UNK 0.0621 54 H12 13.4898 -2.3515 -1.2729 H 1 UNK 0.0660 55 H13 13.9269 -0.6621 -1.1837 H 1 UNK 0.0660 56 H14 12.8345 -1.2173 -2.4293 H 1 UNK 0.0660 57 H15 9.9892 -0.1986 0.8227 H 1 UNK 0.0661 58 H16 7.3358 3.6571 1.3524 H 1 UNK 0.0636 59 H17 8.3383 5.2615 -0.1733 H 1 UNK 0.0830 60 H18 11.8325 3.1108 -2.2141 H 1 UNK 0.0640 61 H19 12.8088 0.8931 -2.0975 H 1 UNK 0.0655 62 H20 8.7129 0.2335 1.8967 H 1 UNK 0.0701 63 H21 6.0403 1.4491 1.2172 H 1 UNK 0.0880 64 H22 5.1783 -0.1340 2.5593 H 1 UNK 0.0324 65 H23 6.7777 -0.7271 2.9248 H 1 UNK 0.0324 66 H24 5.3839 -2.5268 1.8651 H 1 UNK 0.0312 67 H25 3.9531 -0.9807 0.5367 H 1 UNK 0.0320 68 H26 4.6890 -2.1848 -0.4923 H 1 UNK 0.0320 69 H27 4.9163 0.6526 -0.6856 H 1 UNK 0.0814 70 H28 5.6626 -0.5604 -1.7094 H 1 UNK 0.0814 71 H29 7.2967 0.8648 -0.7007 H 1 UNK 0.2037 72 H30 8.7157 -0.7993 0.1408 H 1 UNK 0.0820 73 H31 7.7886 -1.4110 -1.2167 H 1 UNK 0.0820 74 H32 7.8535 -2.3988 1.4824 H 1 UNK 0.0398 75 H33 6.4002 -3.4371 -0.9603 H 1 UNK 0.0571 76 H34 8.2282 -4.5940 1.0643 H 1 UNK 0.0532 77 H35 7.4983 -5.4308 -0.3364 H 1 UNK 0.0532 78 H36 7.2845 2.4133 3.0442 H 1 UNK 0.2105 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 10 1 5 3 12 1 6 4 5 2 7 4 6 am 8 6 7 am 9 7 8 2 10 7 9 am 11 9 10 am 12 10 11 2 13 12 13 ar 14 12 17 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 18 19 1 20 19 20 1 21 20 21 ar 22 20 29 ar 23 21 22 ar 24 22 23 ar 25 22 27 ar 26 23 24 ar 27 23 30 1 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 30 31 1 34 30 41 1 35 31 32 1 36 31 36 1 37 32 33 1 38 33 34 1 39 33 38 1 40 34 35 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 2 46 1 42 1 47 1 43 1 48 1 44 1 49 2 45 1 50 2 46 1 51 6 47 1 52 9 48 1 53 13 49 1 54 14 50 1 55 15 51 1 56 16 52 1 57 17 53 1 58 18 54 1 59 18 55 1 60 18 56 1 61 21 57 1 62 24 58 1 63 25 59 1 64 28 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 37 72 1 77 37 73 1 78 38 74 1 79 39 75 1 80 40 76 1 81 40 77 1 82 41 78 1 @MOLECULE FDBD01147 61 65 0 0 0 SMALL GASTEIGER @ATOM 1 Br -1.4375 -2.2206 -1.6592 Br 1 UNK -0.0457 2 S -5.3758 0.7466 -1.5158 S.O2 1 UNK 0.1411 3 F -3.0662 1.9049 -1.2539 F 1 UNK -0.1491 4 F1 -4.7917 3.1787 -0.8593 F 1 UNK -0.1491 5 F2 -4.1932 1.6787 0.6035 F 1 UNK -0.1491 6 O 3.0195 -1.8665 -1.6303 O.2 1 UNK -0.2638 7 O1 -1.9503 0.2865 1.5107 O.2 1 UNK -0.4536 8 O2 -6.6513 0.7703 -0.8280 O.2 1 UNK -0.1466 9 O3 -5.2997 1.0097 -2.9407 O.2 1 UNK -0.1466 10 N 4.0719 0.8802 -0.1794 N.4 1 UNK -0.1701 11 N1 5.7630 0.2105 1.0945 N.4 1 UNK -0.3035 12 N2 4.4876 -0.7952 -2.9896 N.am 1 UNK -0.3204 13 N3 -4.5254 -0.7119 -1.1913 N.3 1 UNK -0.2122 14 C 6.3711 -2.0661 0.0494 C.3 1 UNK 0.0060 15 C1 7.7745 -2.0994 0.5798 C.3 1 UNK -0.0440 16 C2 7.5316 -2.1110 -0.9011 C.3 1 UNK -0.0440 17 C3 5.5767 -0.7782 0.1698 C.3 1 UNK 0.1010 18 C4 4.5278 -0.3423 -0.6051 C.3 1 UNK 0.2909 19 C5 4.8368 1.1847 0.8453 C.3 1 UNK 0.2589 20 C6 2.9705 1.6549 -0.7591 C.3 1 UNK 0.1783 21 C7 4.6929 2.4353 1.6182 C.3 1 UNK 0.0475 22 C8 3.9535 -1.0397 -1.7207 C.2 1 UNK 0.3078 23 C9 1.6610 1.3181 -0.1249 C.ar 1 UNK 0.0181 24 C10 6.0375 3.1144 1.9017 C.3 1 UNK -0.0541 25 C11 0.8798 0.2871 -0.6645 C.ar 1 UNK -0.0407 26 C12 1.2342 2.0346 0.9962 C.ar 1 UNK -0.0491 27 C13 -0.3500 -0.0169 -0.0550 C.ar 1 UNK 0.0352 28 C14 -0.7396 0.7196 1.0590 C.ar 1 UNK 0.1368 29 C15 0.0150 1.7494 1.6180 C.ar 1 UNK -0.0182 30 C16 -1.3945 -0.9508 -0.2846 C.ar 1 UNK 0.0714 31 C17 -2.3384 -0.7246 0.6903 C.ar 1 UNK 0.1519 32 C18 -3.6080 -1.3136 1.0156 C.3 1 UNK 0.0407 33 C19 -4.6638 -1.3062 0.1039 C.3 1 UNK 0.0586 34 C20 -3.7740 -1.9005 2.2701 C.3 1 UNK -0.0492 35 C21 -5.8853 -1.8859 0.4468 C.3 1 UNK -0.0386 36 C22 -4.9957 -2.4800 2.6129 C.3 1 UNK -0.0610 37 C23 -6.0514 -2.4727 1.7013 C.3 1 UNK -0.0599 38 C24 -4.3132 1.9176 -0.7245 C.3 1 UNK 0.5384 39 H 6.4401 0.2196 1.8091 H 1 UNK 0.1710 40 H1 4.1176 -1.2565 -3.7767 H 1 UNK 0.1454 41 H2 5.2337 -0.1617 -3.0959 H 1 UNK 0.1454 42 H3 -3.9572 -1.1282 -1.8791 H 1 UNK 0.1736 43 H4 5.4916 -2.6571 0.1983 H 1 UNK 0.0365 44 H5 8.1409 -2.9778 1.0687 H 1 UNK 0.0272 45 H6 8.3454 -1.4892 1.2481 H 1 UNK 0.0272 46 H7 7.7745 -1.2512 -1.4899 H 1 UNK 0.0272 47 H8 7.8224 -2.7474 -1.7106 H 1 UNK 0.0272 48 H9 2.9124 1.4439 -1.8065 H 1 UNK 0.1086 49 H10 3.1666 2.6924 -0.5859 H 1 UNK 0.1086 50 H11 4.2206 2.2085 2.5512 H 1 UNK 0.0386 51 H12 4.1069 3.1117 1.0317 H 1 UNK 0.0386 52 H13 6.6498 2.4621 2.4886 H 1 UNK 0.0235 53 H14 5.8710 4.0254 2.4377 H 1 UNK 0.0235 54 H15 6.5303 3.3298 0.9767 H 1 UNK 0.0235 55 H16 1.2009 -0.2383 -1.4926 H 1 UNK 0.0630 56 H17 1.8302 2.7885 1.3723 H 1 UNK 0.0623 57 H18 -0.3088 2.2731 2.4462 H 1 UNK 0.0655 58 H19 -2.9930 -1.9060 2.9446 H 1 UNK 0.0625 59 H20 -6.6663 -1.8806 -0.2278 H 1 UNK 0.0637 60 H21 -5.1185 -2.9142 3.5410 H 1 UNK 0.0618 61 H22 -6.9552 -2.9014 1.9549 H 1 UNK 0.0618 @BOND 1 1 30 1 2 2 8 2 3 2 9 2 4 2 13 1 5 2 38 1 6 3 38 1 7 4 38 1 8 5 38 1 9 6 22 2 10 7 28 ar 11 7 31 ar 12 10 18 1 13 10 19 1 14 10 20 1 15 11 17 1 16 11 19 1 17 12 22 am 18 13 33 1 19 14 15 1 20 14 16 1 21 14 17 1 22 15 16 1 23 17 18 1 24 18 22 1 25 19 21 1 26 20 23 1 27 21 24 1 28 23 25 ar 29 23 26 ar 30 25 27 ar 31 26 29 ar 32 27 28 ar 33 27 30 ar 34 28 29 ar 35 30 31 ar 36 31 32 1 37 32 33 1 38 32 34 1 39 33 35 1 40 34 36 1 41 35 37 1 42 36 37 1 43 11 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 29 57 1 62 34 58 1 63 35 59 1 64 36 60 1 65 37 61 1 @MOLECULE FDBD01148 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.4164 0.8905 -0.4327 S.3 1 UNK -0.1408 2 S1 4.9579 -1.4103 1.4096 S.3 1 UNK -0.1408 3 O 0.0355 1.7989 -0.6793 O.2 1 UNK -0.2694 4 O1 3.2474 3.8636 1.2268 O.co2 1 UNK -0.5479 5 O2 2.8888 3.1878 -0.9204 O.co2 1 UNK -0.5479 6 O3 -0.9635 -3.1989 0.5472 O.3 1 UNK -0.4610 7 O4 -1.4048 -3.1950 -1.7153 O.2 1 UNK -0.2444 8 N 2.0237 0.7475 -0.1272 N.am 1 UNK -0.2865 9 N1 -1.0013 -0.4460 -1.6458 N.4 1 UNK 0.2457 10 C 4.1723 0.0344 0.6186 C.3 1 UNK 0.0796 11 C1 3.5592 0.9853 1.6616 C.3 1 UNK -0.0037 12 C2 2.4198 1.6854 0.9165 C.3 1 UNK 0.0677 13 C3 2.9598 -0.3764 -0.2234 C.3 1 UNK 0.0394 14 C4 0.8026 0.8396 -0.7798 C.2 1 UNK 0.2641 15 C5 6.8516 -0.1043 0.0460 C.3 1 UNK 0.0041 16 C6 6.3745 -1.5188 0.2920 C.3 1 UNK 0.0041 17 C7 2.8663 2.9698 0.2818 C.2 1 UNK 0.0622 18 C8 0.4467 -0.3283 -1.6650 C.3 1 UNK 0.0530 19 C9 -1.4573 -1.1168 -0.4343 C.3 1 UNK 0.0770 20 C10 0.9553 -0.0855 -3.0718 C.3 1 UNK -0.0129 21 C11 -2.9321 -0.8056 -0.1328 C.3 1 UNK 0.0048 22 C12 -3.2631 0.6817 0.0555 C.3 1 UNK -0.0220 23 C13 -1.2839 -2.6117 -0.6458 C.2 1 UNK 0.3560 24 C14 -4.7277 0.9541 0.2884 C.ar 1 UNK -0.0471 25 C15 -5.5735 1.1929 -0.7949 C.ar 1 UNK -0.0586 26 C16 -5.2371 0.9667 1.5869 C.ar 1 UNK -0.0586 27 C17 -0.7597 -4.6147 0.5036 C.3 1 UNK 0.0899 28 C18 -6.9284 1.4447 -0.5797 C.ar 1 UNK -0.0615 29 C19 -6.5921 1.2183 1.8020 C.ar 1 UNK -0.0615 30 C20 -7.4377 1.4573 0.7187 C.ar 1 UNK -0.0617 31 C21 -0.4152 -5.1063 1.8934 C.3 1 UNK -0.0306 32 H -1.3026 -0.9843 -2.4581 H 1 UNK 0.2030 33 H1 -1.4029 0.4914 -1.6678 H 1 UNK 0.2030 34 H2 4.2845 1.6963 1.9982 H 1 UNK 0.0309 35 H3 3.2184 0.4681 2.5341 H 1 UNK 0.0309 36 H4 1.6262 1.9375 1.5884 H 1 UNK 0.0563 37 H5 3.2477 -0.5383 -1.2411 H 1 UNK 0.0487 38 H6 2.5238 -1.2897 0.1240 H 1 UNK 0.0487 39 H7 7.2880 0.2928 0.9386 H 1 UNK 0.0385 40 H8 7.5909 -0.0891 -0.7274 H 1 UNK 0.0385 41 H9 6.0807 -1.9735 -0.6310 H 1 UNK 0.0385 42 H10 7.1531 -2.1162 0.7184 H 1 UNK 0.0385 43 H11 0.8977 -1.2340 -1.3169 H 1 UNK 0.0947 44 H12 -0.8834 -0.7707 0.3998 H 1 UNK 0.0969 45 H13 0.5249 0.8156 -3.4561 H 1 UNK 0.0289 46 H14 0.6790 -0.9080 -3.6979 H 1 UNK 0.0289 47 H15 2.0211 0.0074 -3.0547 H 1 UNK 0.0289 48 H16 -3.2018 -1.3207 0.7655 H 1 UNK 0.0329 49 H17 -3.4838 -1.1252 -0.9921 H 1 UNK 0.0329 50 H18 -2.9574 1.2093 -0.8237 H 1 UNK 0.0315 51 H19 -2.7421 1.0086 0.9310 H 1 UNK 0.0315 52 H20 -5.1967 1.1833 -1.7556 H 1 UNK 0.0620 53 H21 -4.6115 0.7899 2.3884 H 1 UNK 0.0620 54 H22 0.0434 -4.8410 -0.1663 H 1 UNK 0.0694 55 H23 -1.6505 -5.0977 0.1599 H 1 UNK 0.0694 56 H24 -7.5540 1.6217 -1.3811 H 1 UNK 0.0618 57 H25 -6.9690 1.2276 2.7627 H 1 UNK 0.0618 58 H26 -8.4402 1.6435 0.8779 H 1 UNK 0.0618 59 H27 0.4759 -4.6208 2.2328 H 1 UNK 0.0262 60 H28 -0.2576 -6.1643 1.8686 H 1 UNK 0.0262 61 H29 -1.2204 -4.8812 2.5611 H 1 UNK 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 ar 7 5 17 ar 8 6 23 1 9 6 27 1 10 7 23 2 11 8 12 1 12 8 13 1 13 8 14 am 14 9 18 1 15 9 19 1 16 10 11 1 17 10 13 1 18 11 12 1 19 12 17 1 20 14 18 1 21 15 16 1 22 18 20 1 23 19 21 1 24 19 23 1 25 21 22 1 26 22 24 1 27 24 25 ar 28 24 26 ar 29 25 28 ar 30 26 29 ar 31 27 31 1 32 28 30 ar 33 29 30 ar 34 9 32 1 35 9 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 25 52 1 55 26 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1 @MOLECULE FDBD01149 52 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1214 -1.5284 -3.1700 O.2 1 UNK -0.2752 2 N 2.5736 -1.2478 -0.9017 N.am 1 UNK -0.2514 3 N1 3.1634 -0.9203 1.4094 N.ar 1 UNK -0.2170 4 N2 4.4247 1.0074 2.1061 N.ar 1 UNK -0.2371 5 N3 -2.4495 2.4034 0.6035 N.ar 1 UNK -0.5633 6 N4 -2.9342 1.9377 -1.5588 N.ar 1 UNK -0.1550 7 N5 -1.7763 3.1530 -0.2807 N.ar 1 UNK -0.3597 8 N6 -2.0319 2.9111 -1.5740 N.ar 1 UNK -0.0878 9 C 3.8327 1.2123 -1.6173 C.3 1 UNK -0.0144 10 C1 3.8612 0.6943 -0.2185 C.ar 1 UNK 0.0144 11 C2 3.8071 0.0524 -2.5929 C.3 1 UNK 0.0287 12 C3 3.2187 -0.4894 0.1253 C.ar 1 UNK 0.1347 13 C4 1.7213 -2.3541 -0.4783 C.3 1 UNK 0.0462 14 C5 2.7280 -0.9591 -2.2604 C.2 1 UNK 0.2215 15 C6 4.4402 1.4069 0.8201 C.ar 1 UNK 0.0467 16 C7 0.2989 -1.9131 -0.2559 C.ar 1 UNK -0.0296 17 C8 3.7771 -0.1482 2.3268 C.ar 1 UNK 0.1283 18 C9 -0.6029 -1.9574 -1.3098 C.ar 1 UNK -0.0565 19 C10 -0.0900 -1.4683 0.9998 C.ar 1 UNK -0.0565 20 C11 5.1228 2.7127 0.5732 C.3 1 UNK -0.0219 21 C12 -2.3230 -1.0998 0.1540 C.ar 1 UNK -0.0173 22 C13 -1.9206 -1.5486 -1.1039 C.ar 1 UNK -0.0537 23 C14 -1.4077 -1.0596 1.2058 C.ar 1 UNK -0.0537 24 C15 -3.6900 -0.6766 0.3678 C.ar 1 UNK -0.0104 25 C16 3.7275 -0.6260 3.7382 C.3 1 UNK -0.0045 26 C17 -4.0894 0.6483 0.1752 C.ar 1 UNK -0.0111 27 C18 -4.6260 -1.6290 0.7777 C.ar 1 UNK -0.0535 28 C19 -5.4169 1.0182 0.3913 C.ar 1 UNK -0.0537 29 C20 -5.9535 -1.2590 0.9939 C.ar 1 UNK -0.0611 30 C21 -3.1576 1.6623 -0.2464 C.ar 1 UNK 0.0027 31 C22 -6.3490 0.0646 0.8006 C.ar 1 UNK -0.0612 32 H -1.1318 3.8410 0.0033 H 1 UNK 0.1651 33 H1 4.7049 1.8063 -1.7942 H 1 UNK 0.0319 34 H2 2.9560 1.8100 -1.7553 H 1 UNK 0.0319 35 H3 4.7575 -0.4385 -2.5681 H 1 UNK 0.0362 36 H4 3.5952 0.4479 -3.5643 H 1 UNK 0.0362 37 H5 2.1056 -2.7569 0.4355 H 1 UNK 0.0518 38 H6 1.7229 -3.0902 -1.2548 H 1 UNK 0.0518 39 H7 -0.3009 -2.2903 -2.2388 H 1 UNK 0.0621 40 H8 0.5904 -1.4401 1.7752 H 1 UNK 0.0621 41 H9 5.4999 3.0984 1.4973 H 1 UNK 0.0293 42 H10 4.4240 3.4071 0.1555 H 1 UNK 0.0293 43 H11 5.9334 2.5678 -0.1101 H 1 UNK 0.0293 44 H12 -2.5977 -1.5782 -1.8822 H 1 UNK 0.0624 45 H13 -1.7054 -0.7275 2.1364 H 1 UNK 0.0624 46 H14 3.1885 -1.5492 3.7835 H 1 UNK 0.0308 47 H15 3.2349 0.1048 4.3450 H 1 UNK 0.0308 48 H16 4.7235 -0.7765 4.0990 H 1 UNK 0.0308 49 H17 -4.3348 -2.6086 0.9209 H 1 UNK 0.0624 50 H18 -5.7094 1.9975 0.2483 H 1 UNK 0.0624 51 H19 -6.6430 -1.9646 1.2969 H 1 UNK 0.0618 52 H20 -7.3311 0.3383 0.9604 H 1 UNK 0.0618 @BOND 1 1 14 2 2 2 12 1 3 2 13 1 4 2 14 am 5 3 12 ar 6 3 17 ar 7 4 15 ar 8 4 17 ar 9 5 7 ar 10 5 30 ar 11 6 8 ar 12 6 30 ar 13 7 8 ar 14 9 10 1 15 9 11 1 16 10 12 ar 17 10 15 ar 18 11 14 1 19 13 16 1 20 15 20 1 21 16 18 ar 22 16 19 ar 23 17 25 1 24 18 22 ar 25 19 23 ar 26 21 22 ar 27 21 23 ar 28 21 24 1 29 24 26 ar 30 24 27 ar 31 26 28 ar 32 26 30 1 33 27 29 ar 34 28 31 ar 35 29 31 ar 36 7 32 1 37 9 33 1 38 9 34 1 39 11 35 1 40 11 36 1 41 13 37 1 42 13 38 1 43 18 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 20 43 1 48 22 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 31 52 1 @MOLECULE FDBD01150 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3250 -1.3519 -2.0729 O.2 1 UNK -0.2742 2 O1 0.0855 1.3870 1.7339 O.2 1 UNK -0.2742 3 O2 3.6986 -1.3547 1.0378 O.2 1 UNK -0.2520 4 N 2.0547 -1.2780 -0.5677 N.am 1 UNK -0.2390 5 N1 1.9347 0.0897 1.3342 N.am 1 UNK -0.2390 6 C 0.3627 0.4975 -0.5049 C.3 1 UNK 0.1232 7 C1 -1.1643 0.5680 -0.6517 C.3 1 UNK -0.0304 8 C2 -1.8450 -0.6247 0.0241 C.3 1 UNK -0.0493 9 C3 1.0035 1.6524 -1.2953 C.3 1 UNK -0.0334 10 C4 -3.3828 -0.5660 -0.0319 C.3 1 UNK -0.0467 11 C5 0.8745 -0.8018 -1.1187 C.2 1 UNK 0.2354 12 C6 0.7435 0.6930 0.9593 C.2 1 UNK 0.2354 13 C7 0.5790 2.9916 -0.7360 C.3 1 UNK -0.0639 14 C8 -3.8763 0.7316 0.6129 C.3 1 UNK -0.0627 15 C9 -4.0387 -1.7647 0.6550 C.3 1 UNK -0.0627 16 C10 2.6453 -0.8690 0.6219 C.2 1 UNK 0.3122 17 H 2.5241 -1.9805 -1.0731 H 1 UNK 0.1591 18 H1 2.3176 0.3704 2.1966 H 1 UNK 0.1591 19 H2 -1.4145 0.5683 -1.6920 H 1 UNK 0.0280 20 H3 -1.5074 1.4644 -0.1788 H 1 UNK 0.0280 21 H4 -1.5440 -0.6496 1.0506 H 1 UNK 0.0268 22 H5 -1.5436 -1.5026 -0.5082 H 1 UNK 0.0268 23 H6 0.6983 1.5878 -2.3188 H 1 UNK 0.0277 24 H7 2.0675 1.5712 -1.2160 H 1 UNK 0.0277 25 H8 -3.6643 -0.5954 -1.0638 H 1 UNK 0.0295 26 H9 -0.4842 3.0876 -0.8085 H 1 UNK 0.0230 27 H10 1.0468 3.7756 -1.2940 H 1 UNK 0.0230 28 H11 0.8741 3.0592 0.2903 H 1 UNK 0.0230 29 H12 -3.5892 0.7494 1.6435 H 1 UNK 0.0232 30 H13 -4.9425 0.7837 0.5387 H 1 UNK 0.0232 31 H14 -3.4423 1.5687 0.1072 H 1 UNK 0.0232 32 H15 -3.7781 -1.7677 1.6928 H 1 UNK 0.0232 33 H16 -3.6952 -2.6694 0.1984 H 1 UNK 0.0232 34 H17 -5.1017 -1.6957 0.5544 H 1 UNK 0.0232 @BOND 1 1 11 2 2 2 12 2 3 3 16 2 4 4 11 am 5 4 16 am 6 5 12 am 7 5 16 am 8 6 7 1 9 6 9 1 10 6 11 1 11 6 12 1 12 7 8 1 13 8 10 1 14 9 13 1 15 10 14 1 16 10 15 1 17 4 17 1 18 5 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBD01151 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6839 -1.4419 1.6648 O.2 1 UNK -0.2742 2 O1 0.0842 1.0608 -2.2335 O.2 1 UNK -0.2742 3 O2 3.5807 -0.7628 0.1131 O.2 1 UNK -0.2520 4 N 1.4517 -1.0184 0.9421 N.am 1 UNK -0.2390 5 N1 1.8355 0.2323 -1.0048 N.am 1 UNK -0.2390 6 C -0.3885 0.3220 0.0272 C.3 1 UNK 0.1290 7 C1 -0.3609 1.6144 0.8627 C.3 1 UNK -0.0240 8 C2 -1.8272 0.0461 -0.4334 C.3 1 UNK -0.0123 9 C3 0.0808 -0.8084 0.9377 C.2 1 UNK 0.2360 10 C4 0.5001 0.5578 -1.1900 C.2 1 UNK 0.2360 11 C5 -0.7856 2.8038 0.0096 C.3 1 UNK -0.0613 12 C6 -1.2603 1.4727 2.0848 C.3 1 UNK -0.0613 13 C7 -1.9187 -1.2751 -1.1217 C.2 1 UNK -0.0897 14 C8 2.3756 -0.5187 0.0322 C.2 1 UNK 0.3122 15 C9 -2.6834 -2.2846 -0.6910 C.2 1 UNK -0.1026 16 H 1.8082 -1.5813 1.6669 H 1 UNK 0.1591 17 H1 2.4681 0.5691 -1.6798 H 1 UNK 0.1591 18 H2 0.6393 1.7861 1.2018 H 1 UNK 0.0310 19 H3 -2.1327 0.8163 -1.1104 H 1 UNK 0.0322 20 H4 -2.4654 0.0306 0.4253 H 1 UNK 0.0322 21 H5 -1.7852 2.6526 -0.3408 H 1 UNK 0.0233 22 H6 -0.1248 2.8969 -0.8268 H 1 UNK 0.0233 23 H7 -0.7450 3.6970 0.5974 H 1 UNK 0.0233 24 H8 -2.2677 1.3000 1.7682 H 1 UNK 0.0233 25 H9 -1.2178 2.3708 2.6650 H 1 UNK 0.0233 26 H10 -0.9269 0.6479 2.6793 H 1 UNK 0.0233 27 H11 -1.3607 -1.4178 -1.9780 H 1 UNK 0.0567 28 H12 -3.2531 -2.1728 0.1622 H 1 UNK 0.0532 29 H13 -2.7037 -3.1752 -1.2120 H 1 UNK 0.0532 @BOND 1 1 9 2 2 2 10 2 3 3 14 2 4 4 9 am 5 4 14 am 6 5 10 am 7 5 14 am 8 6 7 1 9 6 8 1 10 6 9 1 11 6 10 1 12 7 11 1 13 7 12 1 14 8 13 1 15 13 15 2 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 13 27 1 28 15 28 1 29 15 29 1 @MOLECULE FDBD01152 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0939 -1.1632 -2.1335 O.2 1 UNK -0.2742 2 O1 -0.0231 1.2856 1.8726 O.2 1 UNK -0.2742 3 O2 3.4104 -1.5640 0.8017 O.2 1 UNK -0.2520 4 N 1.7027 -1.2869 -0.7123 N.am 1 UNK -0.2390 5 N1 1.7377 -0.0641 1.2891 N.am 1 UNK -0.2390 6 C 0.1081 0.5572 -0.4367 C.3 1 UNK 0.1232 7 C1 -1.4183 0.7114 -0.5039 C.3 1 UNK -0.0306 8 C2 0.7712 1.7373 -1.1695 C.3 1 UNK -0.0334 9 C3 -2.1145 -0.4578 0.1798 C.3 1 UNK -0.0519 10 C4 0.5249 -0.7143 -1.1690 C.2 1 UNK 0.2354 11 C5 0.5634 0.6221 1.0178 C.2 1 UNK 0.2354 12 C6 -3.6326 -0.2856 0.1370 C.3 1 UNK -0.0559 13 C7 0.4411 3.0486 -0.4928 C.3 1 UNK -0.0639 14 C8 2.3659 -0.9983 0.4743 C.2 1 UNK 0.3122 15 C9 -4.3432 -1.4279 0.8452 C.3 1 UNK -0.0653 16 H 2.1125 -1.9705 -1.2902 H 1 UNK 0.1591 17 H1 2.1725 0.1314 2.1505 H 1 UNK 0.1591 18 H2 -1.7216 0.7484 -1.5293 H 1 UNK 0.0280 19 H3 -1.6927 1.6143 0.0005 H 1 UNK 0.0280 20 H4 0.4178 1.7656 -2.1790 H 1 UNK 0.0277 21 H5 1.8321 1.5997 -1.1479 H 1 UNK 0.0277 22 H6 -1.7957 -0.5080 1.2000 H 1 UNK 0.0266 23 H7 -1.8569 -1.3594 -0.3356 H 1 UNK 0.0266 24 H8 -3.9507 -0.2581 -0.8842 H 1 UNK 0.0263 25 H9 -3.8812 0.6265 0.6381 H 1 UNK 0.0263 26 H10 -0.6180 3.2004 -0.5066 H 1 UNK 0.0230 27 H11 0.9230 3.8498 -1.0132 H 1 UNK 0.0230 28 H12 0.7847 3.0236 0.5202 H 1 UNK 0.0230 29 H13 -4.1072 -2.3511 0.3585 H 1 UNK 0.0230 30 H14 -5.4004 -1.2664 0.8105 H 1 UNK 0.0230 31 H15 -4.0221 -1.4701 1.8650 H 1 UNK 0.0230 @BOND 1 1 10 2 2 2 11 2 3 3 14 2 4 4 10 am 5 4 14 am 6 5 11 am 7 5 14 am 8 6 7 1 9 6 8 1 10 6 10 1 11 6 11 1 12 7 9 1 13 8 13 1 14 9 12 1 15 12 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @MOLECULE FDBD01153 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3212 -0.2391 2.3537 O.2 1 UNK -0.2739 2 O1 1.0765 1.3599 -2.1144 O.2 1 UNK -0.2739 3 O2 3.5194 -2.0939 -0.3533 O.2 1 UNK -0.2520 4 N 1.9058 -1.1438 0.9742 N.am 1 UNK -0.2387 5 N1 2.2762 -0.3622 -1.2044 N.am 1 UNK -0.2387 6 C 0.5022 0.6969 0.1356 C.3 1 UNK 0.1440 7 C1 -0.9119 0.3385 -0.2264 C.2 1 UNK -0.0499 8 C2 -1.1259 -1.0685 -0.7238 C.3 1 UNK -0.0303 9 C3 -2.1370 -1.8784 0.0882 C.3 1 UNK -0.0493 10 C4 0.5845 2.1367 0.6604 C.3 1 UNK -0.0296 11 C5 -3.5944 -1.5121 -0.1824 C.3 1 UNK -0.0525 12 C6 -4.0017 -0.1208 0.2962 C.3 1 UNK -0.0496 13 C7 -1.8989 1.2451 -0.1244 C.2 1 UNK -0.0833 14 C8 -3.3389 1.0202 -0.4715 C.3 1 UNK -0.0345 15 C9 0.8877 -0.2508 1.2587 C.2 1 UNK 0.2395 16 C10 1.2972 0.6147 -1.1574 C.2 1 UNK 0.2395 17 C11 2.0115 2.5149 0.9960 C.3 1 UNK -0.0636 18 C12 2.6265 -1.2574 -0.2050 C.2 1 UNK 0.3122 19 H 2.1466 -1.7719 1.6930 H 1 UNK 0.1591 20 H1 2.7832 -0.4295 -2.0456 H 1 UNK 0.1591 21 H2 -0.1866 -1.5802 -0.6948 H 1 UNK 0.0310 22 H3 -1.5251 -0.9853 -1.7130 H 1 UNK 0.0310 23 H4 -1.9382 -1.7183 1.1273 H 1 UNK 0.0268 24 H5 -2.0176 -2.9008 -0.2041 H 1 UNK 0.0268 25 H6 -0.0160 2.2220 1.5419 H 1 UNK 0.0280 26 H7 0.2289 2.7970 -0.1028 H 1 UNK 0.0280 27 H8 -4.2157 -2.2297 0.3116 H 1 UNK 0.0265 28 H9 -3.7139 -1.5130 -1.2457 H 1 UNK 0.0265 29 H10 -3.7369 -0.0296 1.3289 H 1 UNK 0.0268 30 H11 -5.0552 -0.0334 0.1310 H 1 UNK 0.0268 31 H12 -1.6414 2.1814 0.2248 H 1 UNK 0.0572 32 H13 -3.8779 1.9209 -0.2637 H 1 UNK 0.0307 33 H14 -3.3648 0.7479 -1.5059 H 1 UNK 0.0307 34 H15 2.3831 1.8633 1.7590 H 1 UNK 0.0230 35 H16 2.0398 3.5259 1.3454 H 1 UNK 0.0230 36 H17 2.6201 2.4228 0.1208 H 1 UNK 0.0230 @BOND 1 1 15 2 2 2 16 2 3 3 18 2 4 4 15 am 5 4 18 am 6 5 16 am 7 5 18 am 8 6 7 1 9 6 10 1 10 6 15 1 11 6 16 1 12 7 8 1 13 7 13 2 14 8 9 1 15 9 11 1 16 10 17 1 17 11 12 1 18 12 14 1 19 13 14 1 20 4 19 1 21 5 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 14 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE FDBD01154 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4371 -2.0761 1.0377 O.2 1 UNK -0.2737 2 O1 0.0207 2.6311 0.2825 O.2 1 UNK -0.2739 3 O2 3.6854 0.3747 -1.2206 O.2 1 UNK -0.2518 4 N 2.0802 -0.8819 -0.0842 N.am 1 UNK -0.2277 5 N1 1.8328 1.4403 -0.4392 N.am 1 UNK -0.2386 6 C 0.0895 0.2871 0.8360 C.3 1 UNK 0.1417 7 C1 -1.2605 0.0633 0.2140 C.2 1 UNK -0.0501 8 C2 -1.2823 -0.1044 -1.2853 C.3 1 UNK -0.0303 9 C3 -2.6835 0.0000 -1.8932 C.3 1 UNK -0.0490 10 C4 -3.7047 -0.7660 -1.0607 C.3 1 UNK -0.0493 11 C5 -3.7454 -0.2433 0.3754 C.3 1 UNK -0.0345 12 C6 -2.3838 0.0138 0.9509 C.2 1 UNK -0.0833 13 C7 0.8681 -0.9992 0.6114 C.2 1 UNK 0.2416 14 C8 -0.0255 0.5153 2.3499 C.3 1 UNK -0.0389 15 C9 0.6212 1.5570 0.2113 C.2 1 UNK 0.2393 16 C10 2.6100 0.3034 -0.6192 C.2 1 UNK 0.3146 17 C11 2.8405 -2.1150 -0.2666 C.3 1 UNK 0.0124 18 H 2.1930 2.2709 -0.8259 H 1 UNK 0.1591 19 H1 -0.8809 -1.0671 -1.5239 H 1 UNK 0.0310 20 H2 -0.7006 0.6928 -1.6988 H 1 UNK 0.0310 21 H3 -2.6655 -0.4058 -2.8831 H 1 UNK 0.0268 22 H4 -2.9680 1.0313 -1.9129 H 1 UNK 0.0268 23 H5 -3.4390 -1.8024 -1.0482 H 1 UNK 0.0268 24 H6 -4.6713 -0.6315 -1.4994 H 1 UNK 0.0268 25 H7 -4.2415 -0.9678 0.9868 H 1 UNK 0.0307 26 H8 -4.2646 0.6922 0.3582 H 1 UNK 0.0307 27 H9 -2.3052 0.1609 1.9693 H 1 UNK 0.0572 28 H10 -0.4007 -0.3714 2.8168 H 1 UNK 0.0247 29 H11 -0.6952 1.3283 2.5382 H 1 UNK 0.0247 30 H12 0.9393 0.7480 2.7498 H 1 UNK 0.0247 31 H13 2.3165 -2.9281 0.1909 H 1 UNK 0.0434 32 H14 3.8036 -2.0107 0.1877 H 1 UNK 0.0434 33 H15 2.9585 -2.3099 -1.3121 H 1 UNK 0.0434 @BOND 1 1 13 2 2 2 15 2 3 3 16 2 4 4 13 am 5 4 16 am 6 4 17 1 7 5 15 am 8 5 16 am 9 6 7 1 10 6 13 1 11 6 14 1 12 6 15 1 13 7 8 1 14 7 12 2 15 8 9 1 16 9 10 1 17 10 11 1 18 11 12 1 19 5 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 17 31 1 33 17 32 1 34 17 33 1 @MOLECULE FDBD01156 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9057 0.9012 -1.1250 O.3 1 UNK -0.3760 2 O1 5.9913 -0.0683 -0.1179 O.3 1 UNK -0.4951 3 C -2.5327 0.4318 -0.5894 C.3 1 UNK 0.0111 4 C1 -1.9058 -0.7710 0.1517 C.3 1 UNK -0.0286 5 C2 -0.4064 -0.9117 -0.1214 C.3 1 UNK -0.0305 6 C3 -4.0343 0.2399 -0.2179 C.3 1 UNK 0.1317 7 C4 0.3199 0.3749 0.3741 C.3 1 UNK -0.0125 8 C5 -1.8437 1.7137 -0.0884 C.3 1 UNK -0.0433 9 C6 -2.8297 -1.9319 -0.2077 C.3 1 UNK -0.0458 10 C7 -0.3116 1.6493 -0.2460 C.3 1 UNK -0.0453 11 C8 -4.2283 -1.2939 -0.3393 C.3 1 UNK -0.0118 12 C9 0.2044 -2.1277 0.5789 C.3 1 UNK -0.0454 13 C10 -2.3711 0.3661 -2.1373 C.3 1 UNK -0.0558 14 C11 1.8326 0.2564 0.2064 C.ar 1 UNK -0.0406 15 C12 1.6583 -2.2967 0.1488 C.3 1 UNK -0.0270 16 C13 2.4502 -1.0120 0.1435 C.ar 1 UNK -0.0405 17 C14 -4.3708 0.6793 1.1507 C.1 1 UNK -0.0704 18 C15 2.6557 1.3966 0.1998 C.ar 1 UNK -0.0546 19 C16 3.8479 -1.1057 0.0222 C.ar 1 UNK -0.0165 20 C17 4.0438 1.2889 0.0890 C.ar 1 UNK -0.0197 21 C18 4.6399 0.0383 -0.0054 C.ar 1 UNK 0.1204 22 C19 -4.6445 1.0362 2.2637 C.1 1 UNK -0.1163 23 C20 6.7404 1.1464 -0.1330 C.3 1 UNK 0.0788 24 H -4.6993 0.6245 -2.0315 H 1 UNK 0.2114 25 H1 -1.8686 -0.6825 1.2174 H 1 UNK 0.0310 26 H2 -0.2800 -1.0476 -1.1752 H 1 UNK 0.0310 27 H3 0.1698 0.4792 1.4284 H 1 UNK 0.0352 28 H4 -2.0785 1.8494 0.9467 H 1 UNK 0.0272 29 H5 -2.2011 2.5316 -0.6785 H 1 UNK 0.0272 30 H6 -2.8238 -2.6719 0.5651 H 1 UNK 0.0269 31 H7 -2.5253 -2.4283 -1.1054 H 1 UNK 0.0269 32 H8 -0.0771 1.6703 -1.2898 H 1 UNK 0.0271 33 H9 0.0948 2.4893 0.2775 H 1 UNK 0.0271 34 H10 -4.6562 -1.5370 -1.2894 H 1 UNK 0.0303 35 H11 -4.8895 -1.6585 0.4189 H 1 UNK 0.0303 36 H12 -0.3484 -3.0047 0.3141 H 1 UNK 0.0271 37 H13 0.1644 -1.9819 1.6382 H 1 UNK 0.0271 38 H14 -2.8438 -0.5193 -2.5080 H 1 UNK 0.0236 39 H15 -1.3308 0.3461 -2.3868 H 1 UNK 0.0236 40 H16 -2.8277 1.2264 -2.5804 H 1 UNK 0.0236 41 H17 1.6713 -2.7040 -0.8405 H 1 UNK 0.0313 42 H18 2.1203 -2.9422 0.8663 H 1 UNK 0.0313 43 H19 2.2256 2.3314 0.2784 H 1 UNK 0.0622 44 H20 4.2921 -2.0346 -0.0472 H 1 UNK 0.0657 45 H21 4.6273 2.1400 0.0773 H 1 UNK 0.0654 46 H22 -4.8711 1.3317 3.1853 H 1 UNK 0.1229 47 H23 7.7825 0.9217 -0.2250 H 1 UNK 0.0660 48 H24 6.5701 1.6818 0.7776 H 1 UNK 0.0660 49 H25 6.4303 1.7464 -0.9629 H 1 UNK 0.0660 @BOND 1 1 6 1 2 2 21 1 3 2 23 1 4 3 4 1 5 3 6 1 6 3 8 1 7 3 13 1 8 4 5 1 9 4 9 1 10 5 7 1 11 5 12 1 12 6 11 1 13 6 17 1 14 7 10 1 15 7 14 1 16 8 10 1 17 9 11 1 18 12 15 1 19 14 16 ar 20 14 18 ar 21 15 16 1 22 16 19 ar 23 17 22 3 24 18 20 ar 25 19 21 ar 26 20 21 ar 27 1 24 1 28 4 25 1 29 5 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 15 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 @MOLECULE FDBD01157 51 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1434 -0.6152 0.1628 O.3 1 UNK -0.4889 2 O1 -0.7840 1.5115 1.8850 O.3 1 UNK -0.3831 3 N -3.6636 -0.2732 0.4001 N.4 1 UNK 0.2327 4 C 2.1930 1.0028 -0.2197 C.3 1 UNK -0.0124 5 C1 3.0374 1.6576 0.8881 C.3 1 UNK -0.0461 6 C2 2.7062 1.6028 -1.5452 C.3 1 UNK -0.0461 7 C3 3.6204 2.9055 0.2426 C.3 1 UNK -0.0525 8 C4 3.9184 2.4499 -1.1749 C.3 1 UNK -0.0525 9 C5 2.2296 -0.5080 -0.1592 C.ar 1 UNK -0.0026 10 C6 1.0647 -1.2454 0.0284 C.ar 1 UNK 0.1240 11 C7 3.4518 -1.1665 -0.2943 C.ar 1 UNK -0.0548 12 C8 -4.6037 0.1097 -0.6585 C.3 1 UNK -0.0203 13 C9 -1.6738 0.4058 1.7059 C.3 1 UNK 0.1285 14 C10 -2.6763 0.7723 0.6091 C.3 1 UNK -0.0033 15 C11 -0.8493 -0.8376 1.3797 C.3 1 UNK 0.1204 16 C12 1.1102 -2.6353 0.0823 C.ar 1 UNK -0.0197 17 C13 3.5032 -2.5594 -0.2409 C.ar 1 UNK -0.0613 18 C14 -3.8346 0.3301 -1.9665 C.3 1 UNK -0.0193 19 C15 -5.3107 1.4029 -0.2390 C.3 1 UNK -0.0193 20 C16 -5.6279 -1.0166 -0.8333 C.3 1 UNK -0.0193 21 C17 2.3324 -3.2938 -0.0526 C.ar 1 UNK -0.0583 22 H -1.2964 2.3084 2.0930 H 1 UNK 0.2102 23 H1 -3.1881 -1.1345 0.1309 H 1 UNK 0.2020 24 H2 -4.1830 -0.4134 1.2667 H 1 UNK 0.2020 25 H3 1.1506 1.2153 -0.1053 H 1 UNK 0.0350 26 H4 3.8174 0.9984 1.2074 H 1 UNK 0.0271 27 H5 2.4575 1.8851 1.7581 H 1 UNK 0.0271 28 H6 1.9503 2.2110 -1.9964 H 1 UNK 0.0271 29 H7 2.9594 0.8398 -2.2513 H 1 UNK 0.0271 30 H8 4.5141 3.2154 0.7428 H 1 UNK 0.0265 31 H9 2.9627 3.7484 0.2849 H 1 UNK 0.0265 32 H10 4.0134 3.2882 -1.8330 H 1 UNK 0.0265 33 H11 4.8397 1.9112 -1.2520 H 1 UNK 0.0265 34 H12 4.3180 -0.6232 -0.4338 H 1 UNK 0.0622 35 H13 -2.2319 0.1875 2.5923 H 1 UNK 0.0681 36 H14 -3.1814 1.6728 0.8901 H 1 UNK 0.0841 37 H15 -2.1336 0.9006 -0.3041 H 1 UNK 0.0841 38 H16 -0.1529 -1.0246 2.1702 H 1 UNK 0.0725 39 H17 -1.4950 -1.6844 1.2754 H 1 UNK 0.0725 40 H18 0.2428 -3.1768 0.2216 H 1 UNK 0.0654 41 H19 4.4075 -3.0466 -0.3407 H 1 UNK 0.0618 42 H20 -3.1229 1.1179 -1.8333 H 1 UNK 0.0287 43 H21 -4.5207 0.5968 -2.7431 H 1 UNK 0.0287 44 H22 -3.3235 -0.5705 -2.2359 H 1 UNK 0.0287 45 H23 -4.5874 2.1823 -0.1197 H 1 UNK 0.0287 46 H24 -5.8216 1.2456 0.6879 H 1 UNK 0.0287 47 H25 -6.0168 1.6838 -0.9922 H 1 UNK 0.0287 48 H26 -5.1244 -1.9142 -1.1260 H 1 UNK 0.0287 49 H27 -6.3348 -0.7419 -1.5881 H 1 UNK 0.0287 50 H28 -6.1396 -1.1802 0.0921 H 1 UNK 0.0287 51 H29 2.3704 -4.3243 -0.0131 H 1 UNK 0.0619 @BOND 1 1 10 1 2 1 15 1 3 2 13 1 4 3 12 1 5 3 14 1 6 4 5 1 7 4 6 1 8 4 9 1 9 5 7 1 10 6 8 1 11 7 8 1 12 9 10 ar 13 9 11 ar 14 10 16 ar 15 11 17 ar 16 12 18 1 17 12 19 1 18 12 20 1 19 13 14 1 20 13 15 1 21 16 21 ar 22 17 21 ar 23 2 22 1 24 3 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 21 51 1 @MOLECULE FDBD01158 125 128 0 0 0 SMALL USER_CHARGES @ATOM 1 O 4.4685 -4.5306 -3.4097 O.3 1 UNK -0.3603 2 O1 8.0215 -1.5835 -0.4245 O.3 1 UNK -0.3438 3 O2 6.1886 2.0258 -0.1622 O.3 1 UNK -0.3468 4 O3 7.3427 -3.4801 0.7722 O.3 1 UNK -0.3445 5 O4 2.3001 -2.9181 -2.5268 O.2 1 UNK -0.2938 6 O5 1.5310 -2.7576 0.3394 O.3 1 UNK -0.4604 7 O6 3.7679 1.4549 1.5255 O.3 1 UNK -0.4610 8 O7 10.7407 -2.2443 -0.0142 O.3 1 UNK -0.4506 9 O8 7.1157 4.0980 -0.7182 O.3 1 UNK -0.3445 10 O9 5.4369 1.4940 2.9884 O.2 1 UNK -0.2504 11 O10 10.7057 3.0593 1.2501 O.3 1 UNK -0.3759 12 O11 10.4909 5.5485 -0.3419 O.3 1 UNK -0.4563 13 O12 -0.2243 -1.3410 0.5325 O.2 1 UNK -0.2512 14 O13 9.9434 -0.2870 0.8055 O.2 1 UNK -0.2512 15 O14 10.7704 5.8308 1.8840 O.2 1 UNK -0.2512 16 N 11.3364 -4.4011 1.8855 N.4 1 UNK 0.2359 17 C 4.6259 -3.3023 -2.7536 C.3 1 UNK 0.1508 18 C1 5.6942 -2.3653 -3.3506 C.3 1 UNK -0.0096 19 C2 6.9698 -2.3793 -2.4872 C.3 1 UNK -0.0140 20 C3 6.7965 -1.5986 -1.1638 C.3 1 UNK 0.0694 21 C4 5.1900 -4.6833 -2.2133 C.3 1 UNK 0.0850 22 C5 6.2678 -0.1569 -1.3416 C.3 1 UNK 0.0100 23 C6 3.4112 -2.7812 -2.0412 C.2 1 UNK 0.1734 24 C7 6.4493 0.6230 -0.0202 C.3 1 UNK 0.0792 25 C8 3.6257 -2.0890 -0.7228 C.3 1 UNK 0.0550 26 C9 8.1843 -1.8783 -3.2937 C.3 1 UNK -0.0599 27 C10 2.2778 -1.6215 -0.1288 C.3 1 UNK 0.1182 28 C11 5.6986 -0.0174 1.1667 C.3 1 UNK 0.0801 29 C12 8.3853 -2.9084 -0.0296 C.3 1 UNK 0.2022 30 C13 7.0031 0.5810 -2.4772 C.3 1 UNK -0.0577 31 C14 2.4847 -0.5772 0.9916 C.3 1 UNK 0.0308 32 C15 9.7134 -2.8831 0.7595 C.3 1 UNK 0.1954 33 C16 10.0999 -4.3423 1.0822 C.3 1 UNK 0.0238 34 C17 4.3703 -3.0148 0.2601 C.3 1 UNK -0.0522 35 C18 3.2504 0.6534 0.4522 C.3 1 UNK 0.1062 36 C19 8.9292 -4.9686 1.8709 C.3 1 UNK 0.0201 37 C20 7.6241 -4.8543 1.0564 C.3 1 UNK 0.0642 38 C21 7.3976 2.7074 -0.5113 C.3 1 UNK 0.1625 39 C22 4.9610 1.0307 1.9639 C.2 1 UNK 0.3127 40 C23 6.7057 -0.7819 2.0468 C.3 1 UNK -0.0499 41 C24 3.1450 -1.2173 2.2307 C.3 1 UNK -0.0556 42 C25 8.4250 2.5295 0.6269 C.3 1 UNK 0.0283 43 C26 9.7191 3.2601 0.2318 C.3 1 UNK 0.1022 44 C27 9.3539 4.7455 0.0096 C.3 1 UNK 0.1549 45 C28 8.2979 4.8081 -1.1137 C.3 1 UNK 0.0982 46 C29 2.3050 1.4951 -0.4254 C.3 1 UNK -0.0273 47 C30 6.4536 -5.4408 1.8671 C.3 1 UNK -0.0384 48 C31 12.5117 -3.9767 1.1101 C.3 1 UNK -0.0430 49 C32 11.5986 -5.7688 2.3604 C.3 1 UNK -0.0430 50 C33 0.2649 -2.4545 0.6484 C.2 1 UNK 0.3042 51 C34 7.9183 6.2747 -1.3944 C.3 1 UNK -0.0350 52 C35 10.7133 -0.9101 0.0898 C.2 1 UNK 0.3046 53 C36 -0.5480 -3.6070 1.1607 C.3 1 UNK 0.0332 54 C37 12.0178 3.2556 0.7129 C.3 1 UNK 0.0370 55 C38 11.7289 -0.1950 -0.7512 C.3 1 UNK 0.0332 56 C39 11.1295 6.0251 0.7325 C.2 1 UNK 0.3044 57 C40 12.3512 6.8426 0.4292 C.3 1 UNK 0.0332 58 H 11.1898 -3.7692 2.6727 H 1 UNK 0.2032 59 H1 5.3063 -1.3688 -3.3890 H 1 UNK 0.0301 60 H2 5.9399 -2.7046 -4.3352 H 1 UNK 0.0301 61 H3 7.1545 -3.3964 -2.2110 H 1 UNK 0.0324 62 H4 6.0429 -2.1261 -0.6172 H 1 UNK 0.0603 63 H5 6.2398 -4.8894 -2.2304 H 1 UNK 0.0593 64 H6 5.1069 -5.2654 -1.3194 H 1 UNK 0.0593 65 H7 5.2310 -0.2133 -1.5999 H 1 UNK 0.0348 66 H8 7.4880 0.5454 0.2248 H 1 UNK 0.0608 67 H9 4.2329 -1.2237 -0.8889 H 1 UNK 0.0412 68 H10 8.0250 -0.8606 -3.5831 H 1 UNK 0.0233 69 H11 8.3058 -2.4829 -4.1681 H 1 UNK 0.0233 70 H12 9.0651 -1.9436 -2.6897 H 1 UNK 0.0233 71 H13 1.7144 -1.1389 -0.8999 H 1 UNK 0.0745 72 H14 4.9677 -0.7053 0.7959 H 1 UNK 0.0436 73 H15 8.5197 -3.5090 -0.9049 H 1 UNK 0.0951 74 H16 8.0446 0.6504 -2.2418 H 1 UNK 0.0234 75 H17 6.5957 1.5644 -2.5860 H 1 UNK 0.0234 76 H18 6.8796 0.0406 -3.3924 H 1 UNK 0.0234 77 H19 1.5304 -0.2207 1.3190 H 1 UNK 0.0370 78 H20 9.5989 -2.3258 1.6657 H 1 UNK 0.0844 79 H21 10.2829 -4.8786 0.1746 H 1 UNK 0.0890 80 H22 3.7813 -3.8893 0.4421 H 1 UNK 0.0238 81 H23 4.5351 -2.4975 1.1821 H 1 UNK 0.0238 82 H24 5.3113 -3.3001 -0.1619 H 1 UNK 0.0238 83 H25 4.0797 0.3112 -0.1310 H 1 UNK 0.0735 84 H26 8.8127 -4.4531 2.8013 H 1 UNK 0.0346 85 H27 9.1407 -6.0016 2.0527 H 1 UNK 0.0346 86 H28 7.7426 -5.3949 0.1406 H 1 UNK 0.0596 87 H29 7.8028 2.2995 -1.4137 H 1 UNK 0.0910 88 H30 7.4406 -0.1007 2.4219 H 1 UNK 0.0238 89 H31 7.1863 -1.5392 1.4634 H 1 UNK 0.0238 90 H32 6.1897 -1.2368 2.8664 H 1 UNK 0.0238 91 H33 4.1101 -1.5954 1.9652 H 1 UNK 0.0235 92 H34 2.5331 -2.0197 2.5864 H 1 UNK 0.0235 93 H35 3.2497 -0.4806 2.9996 H 1 UNK 0.0235 94 H36 8.6274 1.4888 0.7715 H 1 UNK 0.0340 95 H37 8.0377 2.9350 1.5382 H 1 UNK 0.0340 96 H38 10.1460 2.8807 -0.6730 H 1 UNK 0.0635 97 H39 8.9736 5.1449 0.9265 H 1 UNK 0.0786 98 H40 8.7115 4.3620 -1.9939 H 1 UNK 0.0632 99 H41 1.4785 1.8338 0.1638 H 1 UNK 0.0265 100 H42 1.9439 0.8971 -1.2359 H 1 UNK 0.0265 101 H43 2.8358 2.3391 -0.8137 H 1 UNK 0.0265 102 H44 6.3430 -4.8942 2.7803 H 1 UNK 0.0255 103 H45 6.6526 -6.4686 2.0884 H 1 UNK 0.0255 104 H46 5.5518 -5.3671 1.2959 H 1 UNK 0.0255 105 H47 12.6567 -4.6454 0.2875 H 1 UNK 0.0778 106 H48 13.3777 -3.9911 1.7384 H 1 UNK 0.0778 107 H49 12.3558 -2.9848 0.7403 H 1 UNK 0.0778 108 H50 11.7494 -6.4150 1.5210 H 1 UNK 0.0778 109 H51 10.7622 -6.1147 2.9311 H 1 UNK 0.0778 110 H52 12.4749 -5.7713 2.9744 H 1 UNK 0.0778 111 H53 7.5059 6.7121 -0.5092 H 1 UNK 0.0256 112 H54 7.1939 6.3113 -2.1811 H 1 UNK 0.0256 113 H55 8.7914 6.8192 -1.6878 H 1 UNK 0.0256 114 H56 0.0590 -4.4878 1.1870 H 1 UNK 0.0342 115 H57 -1.3843 -3.7693 0.5133 H 1 UNK 0.0342 116 H58 -0.8983 -3.3857 2.1472 H 1 UNK 0.0342 117 H59 12.7450 3.1028 1.4828 H 1 UNK 0.0524 118 H60 12.1029 4.2529 0.3348 H 1 UNK 0.0524 119 H61 12.1865 2.5578 -0.0805 H 1 UNK 0.0524 120 H62 12.3033 -0.9103 -1.3019 H 1 UNK 0.0342 121 H63 12.3786 0.3737 -0.1192 H 1 UNK 0.0342 122 H64 11.2292 0.4617 -1.4323 H 1 UNK 0.0342 123 H65 12.4927 6.8929 -0.6302 H 1 UNK 0.0342 124 H66 13.2068 6.3868 0.8821 H 1 UNK 0.0342 125 H67 12.2250 7.8308 0.8195 H 1 UNK 0.0342 @BOND 1 21 1 1 2 29 4 1 3 4 37 1 4 23 5 2 5 6 50 1 6 7 35 1 7 39 7 1 8 8 52 1 9 38 9 1 10 9 45 1 11 39 10 2 12 11 54 1 13 12 56 1 14 50 13 2 15 52 14 2 16 56 15 2 17 16 48 1 18 16 49 1 19 17 1 1 20 18 17 1 21 17 21 1 22 17 23 1 23 19 18 1 24 20 19 1 25 19 26 1 26 20 2 1 27 22 20 1 28 24 22 1 29 22 30 1 30 23 25 1 31 3 24 1 32 24 28 1 33 27 25 1 34 25 34 1 35 27 6 1 36 31 27 1 37 28 39 1 38 28 40 1 39 2 29 1 40 29 32 1 41 35 31 1 42 31 41 1 43 32 8 1 44 32 33 1 45 33 16 1 46 33 36 1 47 35 46 1 48 37 36 1 49 37 47 1 50 38 3 1 51 42 38 1 52 43 42 1 53 43 11 1 54 44 43 1 55 44 12 1 56 44 45 1 57 45 51 1 58 50 53 1 59 52 55 1 60 56 57 1 61 16 58 1 62 18 59 1 63 18 60 1 64 19 61 1 65 20 62 1 66 21 63 1 67 21 64 1 68 22 65 1 69 24 66 1 70 25 67 1 71 26 68 1 72 26 69 1 73 26 70 1 74 27 71 1 75 28 72 1 76 29 73 1 77 30 74 1 78 30 75 1 79 30 76 1 80 31 77 1 81 32 78 1 82 33 79 1 83 34 80 1 84 34 81 1 85 34 82 1 86 35 83 1 87 36 84 1 88 36 85 1 89 37 86 1 90 38 87 1 91 40 88 1 92 40 89 1 93 40 90 1 94 41 91 1 95 41 92 1 96 41 93 1 97 42 94 1 98 42 95 1 99 43 96 1 100 44 97 1 101 45 98 1 102 46 99 1 103 46 100 1 104 46 101 1 105 47 102 1 106 47 103 1 107 47 104 1 108 48 105 1 109 48 106 1 110 48 107 1 111 49 108 1 112 49 109 1 113 49 110 1 114 51 111 1 115 51 112 1 116 51 113 1 117 53 114 1 118 53 115 1 119 53 116 1 120 54 117 1 121 54 118 1 122 54 119 1 123 55 120 1 124 55 121 1 125 55 122 1 126 57 123 1 127 57 124 1 128 57 125 1 @MOLECULE FDBD01159 60 60 0 0 0 SMALL GASTEIGER @ATOM 1 I -2.9545 -1.9438 -0.5144 I 1 UNK -0.0411 2 I1 2.8488 -0.9844 1.1155 I 1 UNK -0.0411 3 I2 -0.7347 3.7416 -0.3363 I 1 UNK -0.0422 4 O 2.4637 -4.1565 0.2374 O.3 1 UNK -0.3880 5 O1 3.7544 -4.4094 -2.2143 O.3 1 UNK -0.3924 6 O2 -0.0795 -4.3738 1.8223 O.2 1 UNK -0.2756 7 O3 5.4398 1.4649 -1.0123 O.3 1 UNK -0.3880 8 O4 -6.1465 0.2013 1.0430 O.3 1 UNK -0.3880 9 O5 2.0614 2.5447 1.7042 O.2 1 UNK -0.2701 10 O6 -3.0673 1.4236 -1.9542 O.2 1 UNK -0.2701 11 O7 7.5013 2.5964 0.4744 O.3 1 UNK -0.3924 12 O8 -8.3786 0.3833 -0.6074 O.3 1 UNK -0.3924 13 N 0.0808 -2.4811 0.4233 N.am 1 UNK -0.2671 14 N1 2.7303 2.3426 -0.5068 N.am 1 UNK -0.3088 15 N2 -3.7400 1.5941 0.2592 N.am 1 UNK -0.3088 16 C 0.4464 -3.2958 -0.7726 C.3 1 UNK 0.0480 17 C1 -0.0999 -1.1006 0.2541 C.ar 1 UNK 0.0641 18 C2 1.9542 -3.4921 -0.9194 C.3 1 UNK 0.0943 19 C3 -1.3385 -0.6039 -0.1519 C.ar 1 UNK 0.0489 20 C4 0.9590 -0.2244 0.4920 C.ar 1 UNK 0.0489 21 C5 -1.5182 0.7691 -0.3200 C.ar 1 UNK 0.0654 22 C6 0.7792 1.1486 0.3239 C.ar 1 UNK 0.0654 23 C7 -0.4593 1.6453 -0.0820 C.ar 1 UNK 0.0397 24 C8 2.3353 -4.3058 -2.1520 C.3 1 UNK 0.0716 25 C9 -0.1570 -3.1524 1.6678 C.2 1 UNK 0.2168 26 C10 1.8907 2.0680 0.5734 C.2 1 UNK 0.2462 27 C11 -2.8370 1.2974 -0.7544 C.2 1 UNK 0.2462 28 C12 3.8824 3.2103 -0.4133 C.3 1 UNK 0.0401 29 C13 -5.0647 2.0900 -0.0025 C.3 1 UNK 0.0401 30 C14 5.1591 2.4637 -0.0311 C.3 1 UNK 0.0936 31 C15 -6.0971 0.9747 -0.1565 C.3 1 UNK 0.0936 32 C16 -0.4884 -2.3071 2.8763 C.3 1 UNK 0.0127 33 C17 6.3741 3.3778 0.0903 C.3 1 UNK 0.0716 34 C18 -7.4998 1.4937 -0.4555 C.3 1 UNK 0.0716 35 H 2.2290 -3.6501 1.0307 H 1 UNK 0.2099 36 H1 4.0069 -4.9257 -2.9957 H 1 UNK 0.2095 37 H2 4.6750 0.8748 -1.1010 H 1 UNK 0.2099 38 H3 -5.2603 -0.1363 1.2468 H 1 UNK 0.2099 39 H4 8.2799 3.1694 0.5543 H 1 UNK 0.2095 40 H5 -9.2742 0.7035 -0.7980 H 1 UNK 0.2095 41 H6 2.5280 1.9249 -1.3750 H 1 UNK 0.1491 42 H7 -3.4620 1.4595 1.1940 H 1 UNK 0.1491 43 H8 0.0796 -2.8013 -1.6477 H 1 UNK 0.0495 44 H9 0.0070 -4.2635 -0.6486 H 1 UNK 0.0495 45 H10 2.3805 -2.5169 -1.0293 H 1 UNK 0.0632 46 H11 1.9062 -5.2836 -2.0839 H 1 UNK 0.0583 47 H12 1.9675 -3.8234 -3.0334 H 1 UNK 0.0583 48 H13 3.6884 3.9568 0.3283 H 1 UNK 0.0488 49 H14 4.0394 3.6410 -1.3801 H 1 UNK 0.0488 50 H15 -5.0427 2.6621 -0.9064 H 1 UNK 0.0488 51 H16 -5.3570 2.6844 0.8379 H 1 UNK 0.0488 52 H17 4.9827 2.0282 0.9302 H 1 UNK 0.0632 53 H18 -5.7851 0.3821 -0.9910 H 1 UNK 0.0632 54 H19 -0.6387 -2.9414 3.7248 H 1 UNK 0.0323 55 H20 -1.3807 -1.7478 2.6866 H 1 UNK 0.0323 56 H21 0.3196 -1.6337 3.0730 H 1 UNK 0.0323 57 H22 6.5663 3.8471 -0.8519 H 1 UNK 0.0583 58 H23 6.1883 4.1329 0.8253 H 1 UNK 0.0583 59 H24 -7.8351 2.1094 0.3528 H 1 UNK 0.0583 60 H25 -7.4884 2.0733 -1.3548 H 1 UNK 0.0583 @BOND 1 1 19 1 2 2 20 1 3 3 23 1 4 4 18 1 5 5 24 1 6 6 25 2 7 7 30 1 8 8 31 1 9 9 26 2 10 10 27 2 11 11 33 1 12 12 34 1 13 13 16 1 14 13 17 1 15 13 25 am 16 14 26 am 17 14 28 1 18 15 27 am 19 15 29 1 20 16 18 1 21 17 19 ar 22 17 20 ar 23 18 24 1 24 19 21 ar 25 20 22 ar 26 21 23 ar 27 21 27 1 28 22 23 ar 29 22 26 1 30 25 32 1 31 28 30 1 32 29 31 1 33 30 33 1 34 31 34 1 35 4 35 1 36 5 36 1 37 7 37 1 38 8 38 1 39 11 39 1 40 12 40 1 41 14 41 1 42 15 42 1 43 16 43 1 44 16 44 1 45 18 45 1 46 24 46 1 47 24 47 1 48 28 48 1 49 28 49 1 50 29 50 1 51 29 51 1 52 30 52 1 53 31 53 1 54 32 54 1 55 32 55 1 56 32 56 1 57 33 57 1 58 33 58 1 59 34 59 1 60 34 60 1 @MOLECULE FDBD01160 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1049 -0.8064 -1.5483 O.3 1 UNK -0.3816 2 N -3.1612 0.0085 0.3213 N.4 1 UNK 0.2289 3 C -1.7436 -0.0866 0.6924 C.3 1 UNK 0.0050 4 C1 -0.8642 0.1875 -0.5484 C.3 1 UNK 0.1222 5 C2 0.6213 0.1641 -0.2580 C.ar 1 UNK -0.0138 6 C3 -1.5037 -1.4751 1.2880 C.3 1 UNK -0.0189 7 C4 1.2552 1.3370 0.1131 C.ar 1 UNK -0.0559 8 C5 1.3125 -1.0297 -0.3697 C.ar 1 UNK -0.0559 9 C6 -3.4535 1.3145 -0.2430 C.3 1 UNK -0.0445 10 C7 2.6239 1.3155 0.3810 C.ar 1 UNK -0.0614 11 C8 2.6813 -1.0510 -0.1018 C.ar 1 UNK -0.0614 12 C9 3.3369 0.1217 0.2735 C.ar 1 UNK -0.0617 13 H -2.0502 -0.8248 -1.7649 H 1 UNK 0.2105 14 H1 -3.7358 -0.1344 1.1519 H 1 UNK 0.2014 15 H2 -3.3678 -0.7059 -0.3768 H 1 UNK 0.2014 16 H3 -1.4799 0.6462 1.4261 H 1 UNK 0.0877 17 H4 -1.1341 1.1698 -0.8756 H 1 UNK 0.0701 18 H5 -1.7625 -2.2221 0.5669 H 1 UNK 0.0285 19 H6 -2.1090 -1.5979 2.1617 H 1 UNK 0.0285 20 H7 -0.4717 -1.5765 1.5519 H 1 UNK 0.0285 21 H8 0.7217 2.2170 0.1907 H 1 UNK 0.0621 22 H9 0.8212 -1.8936 -0.6478 H 1 UNK 0.0621 23 H10 -3.2400 2.0721 0.4818 H 1 UNK 0.0777 24 H11 -4.4872 1.3623 -0.5150 H 1 UNK 0.0777 25 H12 -2.8486 1.4713 -1.1115 H 1 UNK 0.0777 26 H13 3.1090 2.1830 0.6588 H 1 UNK 0.0618 27 H14 3.2090 -1.9343 -0.1813 H 1 UNK 0.0618 28 H15 4.3496 0.1059 0.4716 H 1 UNK 0.0618 @BOND 1 1 4 1 2 2 3 1 3 2 9 1 4 3 4 1 5 3 6 1 6 4 5 1 7 5 7 ar 8 5 8 ar 9 7 10 ar 10 8 11 ar 11 10 12 ar 12 11 12 ar 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 @MOLECULE FDBD01161 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1107 -0.2518 -0.2944 N.4 1 UNK 0.2290 2 C 1.7536 -0.3279 0.2743 C.3 1 UNK -0.0137 3 C1 0.7476 0.0328 -0.8504 C.3 1 UNK 0.0178 4 C2 1.6971 0.6616 1.4462 C.3 1 UNK -0.0187 5 C3 1.5597 -1.7594 0.7927 C.3 1 UNK -0.0187 6 C4 -0.7122 0.0637 -0.4595 C.ar 1 UNK -0.0418 7 C5 3.3905 1.0961 -0.7519 C.3 1 UNK -0.0444 8 C6 -1.4673 -1.0924 -0.5687 C.ar 1 UNK -0.0584 9 C7 -1.2656 1.2470 0.0006 C.ar 1 UNK -0.0584 10 C8 -2.8143 -1.0642 -0.2078 C.ar 1 UNK -0.0615 11 C9 -2.6127 1.2751 0.3616 C.ar 1 UNK -0.0615 12 C10 -3.3870 0.1194 0.2574 C.ar 1 UNK -0.0617 13 H 3.1820 -0.8960 -1.0820 H 1 UNK 0.2016 14 H1 3.7869 -0.5044 0.4263 H 1 UNK 0.2016 15 H2 0.8604 -0.6889 -1.6323 H 1 UNK 0.0371 16 H3 0.9873 1.0356 -1.1364 H 1 UNK 0.0371 17 H4 1.8328 1.6574 1.0790 H 1 UNK 0.0287 18 H5 2.4730 0.4306 2.1458 H 1 UNK 0.0287 19 H6 0.7461 0.5866 1.9308 H 1 UNK 0.0287 20 H7 1.6000 -2.4445 -0.0282 H 1 UNK 0.0287 21 H8 0.6085 -1.8378 1.2763 H 1 UNK 0.0287 22 H9 2.3354 -1.9939 1.4914 H 1 UNK 0.0287 23 H10 2.6852 1.3695 -1.5087 H 1 UNK 0.0777 24 H11 4.3806 1.1375 -1.1554 H 1 UNK 0.0777 25 H12 3.3120 1.7755 0.0710 H 1 UNK 0.0777 26 H13 -1.0379 -1.9652 -0.9134 H 1 UNK 0.0620 27 H14 -0.6876 2.0987 0.0755 H 1 UNK 0.0620 28 H15 -3.3872 -1.9191 -0.2850 H 1 UNK 0.0618 29 H16 -3.0365 2.1509 0.7058 H 1 UNK 0.0618 30 H17 -4.3836 0.1402 0.5245 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 6 8 ar 8 6 9 ar 9 8 10 ar 10 9 11 ar 11 10 12 ar 12 11 12 ar 13 1 13 1 14 1 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 5 21 1 22 5 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 12 30 1 @MOLECULE FDBD01162 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9146 1.2742 1.7974 O.3 1 UNK -0.3815 2 O1 4.0172 2.0624 -0.1118 O.3 1 UNK -0.5014 3 O2 4.0141 -2.8628 -0.5794 O.2 1 UNK -0.2148 4 N -3.5496 -0.0427 -0.1764 N.4 1 UNK 0.2330 5 N1 3.4010 -0.6682 -0.2476 N.ar 1 UNK -0.1414 6 C -2.1892 0.4167 -0.4864 C.3 1 UNK 0.0081 7 C1 -1.3175 0.4267 0.8053 C.3 1 UNK 0.1232 8 C2 -2.2590 1.7920 -1.1804 C.3 1 UNK -0.0098 9 C3 0.1061 0.8092 0.5539 C.ar 1 UNK -0.0002 10 C4 -3.5126 -1.3430 0.4693 C.3 1 UNK -0.0281 11 C5 1.0927 -0.1382 0.2661 C.ar 1 UNK 0.0555 12 C6 -3.1223 1.7868 -2.4376 C.3 1 UNK -0.0601 13 C7 0.4366 2.1646 0.6153 C.ar 1 UNK -0.0515 14 C8 2.4079 0.2850 0.0418 C.ar 1 UNK 0.2516 15 C9 -2.8569 -2.3711 -0.4485 C.3 1 UNK -0.0219 16 C10 -4.9303 -1.7657 0.8413 C.3 1 UNK -0.0219 17 C11 2.7404 1.6395 0.1029 C.ar 1 UNK 0.1888 18 C12 0.7869 -1.5648 0.1931 C.ar 1 UNK -0.0382 19 C13 1.7503 2.5785 0.3902 C.ar 1 UNK -0.0132 20 C14 1.7472 -2.4545 -0.0834 C.ar 1 UNK 0.0535 21 C15 3.1517 -2.0246 -0.3252 C.ar 1 UNK 0.4070 22 H -2.8354 1.0050 1.9408 H 1 UNK 0.2105 23 H1 4.6905 1.4402 -0.3056 H 1 UNK 0.2924 24 H2 -4.0856 -0.1126 -1.0414 H 1 UNK 0.2020 25 H3 -3.9880 0.6271 0.4557 H 1 UNK 0.2020 26 H4 4.3205 -0.3525 -0.4027 H 1 UNK 0.4476 27 H5 -1.7140 -0.2587 -1.1668 H 1 UNK 0.0880 28 H6 -1.2894 -0.5785 1.1710 H 1 UNK 0.0701 29 H7 -1.2667 2.0875 -1.4504 H 1 UNK 0.0318 30 H8 -2.7074 2.4748 -0.4893 H 1 UNK 0.0318 31 H9 -2.9274 -1.2813 1.3630 H 1 UNK 0.0845 32 H10 -2.7035 1.1124 -3.1550 H 1 UNK 0.0232 33 H11 -3.1552 2.7729 -2.8517 H 1 UNK 0.0232 34 H12 -4.1139 1.4715 -2.1881 H 1 UNK 0.0232 35 H13 -0.2932 2.8627 0.8279 H 1 UNK 0.0622 36 H14 -3.4226 -2.4539 -1.3530 H 1 UNK 0.0284 37 H15 -2.8287 -3.3212 0.0428 H 1 UNK 0.0284 38 H16 -1.8597 -2.0590 -0.6788 H 1 UNK 0.0284 39 H17 -5.5269 -1.8313 -0.0445 H 1 UNK 0.0284 40 H18 -5.3556 -1.0422 1.5050 H 1 UNK 0.0284 41 H19 -4.9028 -2.7201 1.3243 H 1 UNK 0.0284 42 H20 -0.1790 -1.8895 0.3563 H 1 UNK 0.0629 43 H21 1.9894 3.5813 0.4365 H 1 UNK 0.0656 44 H22 1.5097 -3.4577 -0.1299 H 1 UNK 0.0720 @BOND 1 1 7 1 2 2 17 1 3 3 21 2 4 4 6 1 5 4 10 1 6 5 14 ar 7 5 21 ar 8 6 7 1 9 6 8 1 10 7 9 1 11 8 12 1 12 9 11 ar 13 9 13 ar 14 10 15 1 15 10 16 1 16 11 14 ar 17 11 18 ar 18 13 19 ar 19 14 17 ar 20 17 19 ar 21 18 20 ar 22 20 21 ar 23 1 22 1 24 2 23 1 25 4 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 10 31 1 33 12 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 16 41 1 43 18 42 1 44 19 43 1 45 20 44 1 @MOLECULE FDBD01163 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6184 -0.2929 0.0588 N.4 1 UNK 0.2414 2 C -0.4650 0.4301 0.5704 C.3 1 UNK 0.0047 3 C1 -0.3115 1.7967 -0.1292 C.3 1 UNK -0.0013 4 C2 1.1806 2.1520 -0.0529 C.3 1 UNK -0.0218 5 C3 0.8637 -0.1969 0.2547 C.ar 1 UNK 0.0033 6 C4 1.7983 0.7890 -0.0939 C.ar 1 UNK -0.0387 7 C5 1.2379 -1.5296 0.3327 C.ar 1 UNK -0.0530 8 C6 3.1143 0.4631 -0.3777 C.ar 1 UNK -0.0581 9 C7 -2.8585 0.3911 0.4020 C.3 1 UNK 0.0295 10 C8 2.5601 -1.8686 0.0349 C.ar 1 UNK -0.0613 11 C9 3.4911 -0.8797 -0.3185 C.ar 1 UNK -0.0615 12 C10 -4.0193 -0.3327 -0.1258 C.1 1 UNK -0.0562 13 C11 -4.9733 -0.9216 -0.5554 C.1 1 UNK -0.1140 14 H -1.6312 -1.2293 0.4630 H 1 UNK 0.2029 15 H1 -1.5457 -0.3430 -0.9574 H 1 UNK 0.2029 16 H2 -0.6623 0.4598 1.6216 H 1 UNK 0.0904 17 H3 -0.8956 2.5387 0.3740 H 1 UNK 0.0327 18 H4 -0.6512 1.7560 -1.1430 H 1 UNK 0.0327 19 H5 1.4171 2.6639 0.8564 H 1 UNK 0.0315 20 H6 1.5176 2.8135 -0.8235 H 1 UNK 0.0315 21 H7 0.5555 -2.2545 0.6045 H 1 UNK 0.0622 22 H8 3.7987 1.1943 -0.6265 H 1 UNK 0.0620 23 H9 -2.8415 1.3767 -0.0141 H 1 UNK 0.0959 24 H10 -2.9399 0.4364 1.4679 H 1 UNK 0.0959 25 H11 2.8553 -2.8567 0.0752 H 1 UNK 0.0618 26 H12 4.4635 -1.1478 -0.5367 H 1 UNK 0.0618 27 H13 -5.7631 -1.4092 -0.9111 H 1 UNK 0.1230 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 2 5 1 5 3 4 1 6 4 6 1 7 5 6 ar 8 5 7 ar 9 6 8 ar 10 7 10 ar 11 8 11 ar 12 9 12 1 13 10 11 ar 14 12 13 3 15 1 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 4 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 13 27 1 @MOLECULE FDBD01164 141 148 0 0 0 SMALL USER_CHARGES @ATOM 1 N 17.7160 -11.2128 -1.0715 N.am 1 UNK -0.2873 2 C 17.7938 -12.6277 -1.4068 C.3 1 UNK 0.1089 3 C1 18.7496 -10.4054 -1.4077 C.2 1 UNK 0.2371 4 C2 16.5658 -10.6647 -0.3754 C.3 1 UNK 0.0258 5 C3 18.9475 -13.2016 -0.6400 C.2 1 UNK 0.2348 6 C4 16.4728 -13.3458 -1.0627 C.3 1 UNK 0.0333 7 C5 15.2815 -11.0621 -1.1319 C.3 1 UNK 0.0423 8 N1 18.8101 -13.2594 0.7007 N.am 1 UNK -0.2973 9 O 19.9490 -13.5404 -1.2488 O.2 1 UNK -0.2737 10 C6 15.3198 -12.5097 -1.5469 C.2 1 UNK 0.1409 11 C7 15.1020 -10.1690 -2.3772 C.3 1 UNK 0.0051 12 C8 19.9849 -13.4510 1.5351 C.3 1 UNK 0.1461 13 O1 14.4534 -12.9884 -2.2602 O.2 1 UNK -0.2970 14 S 15.2461 -8.4129 -1.9179 S.3 1 UNK -0.1511 15 C9 20.6141 -14.8420 1.4273 C.ar 1 UNK -0.0165 16 C10 20.9050 -12.2851 1.2934 C.2 1 UNK 0.3325 17 C11 13.6473 -8.1706 -1.0829 C.3 1 UNK 0.0484 18 C12 21.4277 -15.1968 0.3472 C.ar 1 UNK -0.0563 19 C13 20.3692 -15.7747 2.4388 C.ar 1 UNK -0.0563 20 O2 22.1277 -12.5750 0.8373 O.3 1 UNK -0.4577 21 O3 20.5115 -11.1463 1.4948 O.2 1 UNK -0.2483 22 C14 13.5298 -9.0886 0.1531 C.3 1 UNK -0.0147 23 C15 13.5585 -6.6964 -0.6262 C.3 1 UNK -0.0195 24 C16 21.9947 -16.4717 0.2771 C.ar 1 UNK -0.0614 25 C17 20.9399 -17.0485 2.3752 C.ar 1 UNK -0.0614 26 C18 22.8335 -11.4038 0.4023 C.3 1 UNK 0.1271 27 C19 14.6099 -8.6860 1.1800 C.3 1 UNK -0.0083 28 C20 12.1498 -8.8302 0.7922 C.3 1 UNK -0.0083 29 N2 13.2834 -6.6190 0.8219 N.4 1 UNK 0.2360 30 C21 21.7554 -17.3975 1.2954 C.ar 1 UNK -0.0617 31 C22 24.3168 -11.7088 0.1249 C.3 1 UNK 0.1366 32 C23 14.4001 -7.2093 1.5843 C.3 1 UNK -0.0316 33 C24 12.0298 -7.3289 1.1427 C.3 1 UNK -0.0316 34 N3 24.5733 -13.1377 0.2005 N.am 1 UNK -0.2956 35 C25 25.6712 -13.6467 -0.3907 C.2 1 UNK 0.2667 36 C26 25.9009 -15.1386 -0.3024 C.ar 1 UNK 0.1666 37 O4 26.4722 -12.9438 -0.9865 O.2 1 UNK -0.2684 38 C27 27.0090 -15.7517 -0.8992 C.ar 1 UNK 0.1472 39 N4 25.0044 -15.8892 0.3731 N.ar 1 UNK -0.2468 40 C28 27.1693 -17.1348 -0.7947 C.ar 1 UNK -0.0165 41 O5 27.9502 -14.9989 -1.5928 O.3 1 UNK -0.5045 42 C29 25.1411 -17.2260 0.4940 C.ar 1 UNK 0.0287 43 C30 26.2248 -17.8842 -0.0910 C.ar 1 UNK -0.0401 44 C31 18.7311 -8.9425 -1.0447 C.3 1 UNK 0.1061 45 O6 19.7205 -10.8246 -2.0163 O.2 1 UNK -0.2735 46 N5 19.9414 -8.2530 -1.4843 N.am 1 UNK -0.2911 47 C32 18.3490 -8.6543 0.4227 C.3 1 UNK -0.0005 48 C33 18.1088 -7.1570 0.5741 C.ar 1 UNK -0.0450 49 C34 19.0535 -6.3543 1.2178 C.ar 1 UNK -0.0568 50 C35 18.8410 -4.9774 1.3226 C.ar 1 UNK -0.0404 51 C36 17.6806 -4.3956 0.8006 C.ar 1 UNK 0.0292 52 C37 16.7290 -5.2100 0.1786 C.ar 1 UNK -0.0404 53 C38 16.9421 -6.5851 0.0627 C.ar 1 UNK -0.0568 54 N6 17.4802 -3.0597 0.8952 N.pl3 1 UNK -0.3360 55 C39 18.4661 -2.2069 1.5361 C.3 1 UNK 0.0004 56 C40 16.2758 -2.4548 0.3532 C.3 1 UNK 0.0004 57 C41 20.9865 -8.0887 -0.6308 C.2 1 UNK 0.2365 58 C42 20.0486 -7.7599 -2.8463 C.3 1 UNK 0.0040 59 O7 20.9928 -8.5503 0.4993 O.2 1 UNK -0.2735 60 C43 25.1770 -10.9324 1.0856 C.2 1 UNK 0.2376 61 N7 25.1493 -9.5833 1.0611 N.am 1 UNK -0.3024 62 O8 25.8865 -11.5384 1.8718 O.2 1 UNK -0.2736 63 C44 22.2121 -10.8975 -0.9112 C.3 1 UNK -0.0254 64 C45 24.2985 -8.8732 0.1178 C.3 1 UNK 0.0994 65 C46 23.8944 -7.5455 0.7016 C.2 1 UNK 0.2365 66 C47 25.0768 -8.6338 -1.1900 C.3 1 UNK -0.0288 67 C48 24.3739 -9.3527 -2.3558 C.3 1 UNK -0.0631 68 O9 24.4760 -7.1498 1.6995 O.2 1 UNK -0.2735 69 N8 22.9103 -6.8234 0.1204 N.am 1 UNK -0.2884 70 C49 22.2033 -7.2996 -1.0565 C.3 1 UNK 0.1025 71 C50 22.5554 -5.5325 0.6737 C.3 1 UNK 0.0156 72 C51 21.6688 -4.9472 -0.4400 C.3 1 UNK -0.0350 73 C52 21.7531 -5.9355 -1.6224 C.3 1 UNK -0.0243 74 H 17.9467 -12.7620 -2.4573 H 1 UNK 0.0601 75 H1 16.6442 -9.5982 -0.3382 H 1 UNK 0.0472 76 H2 16.5306 -11.0504 0.6220 H 1 UNK 0.0472 77 H3 16.4010 -13.4764 -0.0031 H 1 UNK 0.0365 78 H4 16.4484 -14.3044 -1.5374 H 1 UNK 0.0365 79 H5 14.4525 -10.9229 -0.4699 H 1 UNK 0.0401 80 H6 17.9197 -13.1724 1.1115 H 1 UNK 0.1499 81 H7 14.1359 -10.3450 -2.8021 H 1 UNK 0.0384 82 H8 15.8636 -10.4070 -3.0901 H 1 UNK 0.0384 83 H9 19.7096 -13.4481 2.5691 H 1 UNK 0.0666 84 H10 12.8549 -8.4110 -1.7606 H 1 UNK 0.0467 85 H11 21.6107 -14.5124 -0.4033 H 1 UNK 0.0621 86 H12 19.7645 -15.5216 3.2358 H 1 UNK 0.0621 87 H13 13.6490 -10.1145 -0.1267 H 1 UNK 0.0317 88 H14 12.7701 -6.2091 -1.1608 H 1 UNK 0.0825 89 H15 14.4929 -6.2153 -0.8269 H 1 UNK 0.0825 90 H16 22.5896 -16.7292 -0.5259 H 1 UNK 0.0618 91 H17 20.7590 -17.7324 3.1266 H 1 UNK 0.0618 92 H18 22.7613 -10.6735 1.1810 H 1 UNK 0.0755 93 H19 15.5799 -8.8035 0.7440 H 1 UNK 0.0320 94 H20 14.5339 -9.3104 2.0456 H 1 UNK 0.0320 95 H21 12.0517 -9.4153 1.6827 H 1 UNK 0.0320 96 H22 11.3765 -9.1037 0.1050 H 1 UNK 0.0320 97 H23 13.1847 -5.6376 1.0816 H 1 UNK 0.2034 98 H24 22.1799 -18.3371 1.2504 H 1 UNK 0.0618 99 H25 24.5632 -11.4013 -0.8699 H 1 UNK 0.0632 100 H26 15.2947 -6.6583 1.3821 H 1 UNK 0.0814 101 H27 14.1682 -7.1656 2.6279 H 1 UNK 0.0814 102 H28 11.8256 -7.2270 2.1881 H 1 UNK 0.0814 103 H29 11.2349 -6.9026 0.5671 H 1 UNK 0.0814 104 H30 23.9492 -13.7289 0.6803 H 1 UNK 0.1499 105 H31 27.9794 -17.5993 -1.2341 H 1 UNK 0.0655 106 H32 27.8464 -14.0705 -1.6653 H 1 UNK 0.2922 107 H33 24.4390 -17.7665 1.0231 H 1 UNK 0.0830 108 H34 26.3258 -18.9076 -0.0046 H 1 UNK 0.0634 109 H35 17.9225 -8.5177 -1.6020 H 1 UNK 0.0600 110 H36 19.1448 -8.9595 1.0696 H 1 UNK 0.0336 111 H37 17.4643 -9.1961 0.6846 H 1 UNK 0.0336 112 H38 19.9067 -6.7775 1.6152 H 1 UNK 0.0621 113 H39 19.5456 -4.3847 1.7888 H 1 UNK 0.0636 114 H40 15.8636 -4.7919 -0.1972 H 1 UNK 0.0636 115 H41 16.2370 -7.1790 -0.4011 H 1 UNK 0.0621 116 H42 19.2857 -2.8038 1.8779 H 1 UNK 0.0428 117 H43 18.0176 -1.7067 2.3689 H 1 UNK 0.0428 118 H44 18.8212 -1.4820 0.8337 H 1 UNK 0.0428 119 H45 15.6594 -3.2143 -0.0806 H 1 UNK 0.0428 120 H46 16.5423 -1.7400 -0.3971 H 1 UNK 0.0428 121 H47 15.7386 -1.9646 1.1381 H 1 UNK 0.0428 122 H48 19.1426 -7.9718 -3.3747 H 1 UNK 0.0429 123 H49 20.8685 -8.2418 -3.3366 H 1 UNK 0.0429 124 H50 20.2136 -6.7028 -2.8310 H 1 UNK 0.0429 125 H51 25.7112 -9.0736 1.6886 H 1 UNK 0.1495 126 H52 22.3033 -11.6530 -1.6634 H 1 UNK 0.0266 127 H53 22.7233 -10.0132 -1.2300 H 1 UNK 0.0266 128 H54 21.1776 -10.6742 -0.7535 H 1 UNK 0.0266 129 H55 23.4246 -9.4576 -0.0812 H 1 UNK 0.0594 130 H56 26.0713 -9.0146 -1.0860 H 1 UNK 0.0285 131 H57 25.1115 -7.5837 -1.3927 H 1 UNK 0.0285 132 H58 24.3372 -10.4034 -2.1568 H 1 UNK 0.0230 133 H59 24.9175 -9.1799 -3.2611 H 1 UNK 0.0230 134 H60 23.3784 -8.9744 -2.4598 H 1 UNK 0.0230 135 H61 22.7605 -7.9290 -1.7186 H 1 UNK 0.0597 136 H62 23.4224 -4.9279 0.8399 H 1 UNK 0.0465 137 H63 22.0741 -5.5869 1.6278 H 1 UNK 0.0465 138 H64 22.0310 -3.9845 -0.7348 H 1 UNK 0.0281 139 H65 20.6592 -4.8212 -0.1086 H 1 UNK 0.0281 140 H66 20.7942 -6.0315 -2.0873 H 1 UNK 0.0288 141 H67 22.4472 -5.5851 -2.3575 H 1 UNK 0.0288 @BOND 1 1 2 1 2 1 3 am 3 1 4 1 4 2 5 1 5 2 6 1 6 3 44 1 7 3 45 2 8 4 7 1 9 5 8 am 10 5 9 2 11 6 10 1 12 7 10 1 13 7 11 1 14 8 12 1 15 10 13 2 16 11 14 1 17 12 15 1 18 12 16 1 19 15 18 ar 20 15 19 ar 21 16 20 1 22 16 21 2 23 14 17 1 24 17 22 1 25 17 23 1 26 18 24 ar 27 19 25 ar 28 20 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 ar 33 25 30 ar 34 26 31 1 35 26 63 1 36 27 32 1 37 28 33 1 38 29 32 1 39 29 33 1 40 31 34 1 41 31 60 1 42 34 35 am 43 35 36 1 44 35 37 2 45 36 38 ar 46 36 39 ar 47 38 40 ar 48 38 41 1 49 39 42 ar 50 40 43 ar 51 42 43 ar 52 44 46 1 53 44 47 1 54 46 57 am 55 46 58 1 56 47 48 1 57 48 49 ar 58 48 53 ar 59 49 50 ar 60 50 51 ar 61 51 52 ar 62 51 54 1 63 52 53 ar 64 54 55 1 65 54 56 1 66 57 59 2 67 60 61 am 68 60 62 2 69 61 64 1 70 64 65 1 71 64 66 1 72 65 68 2 73 66 67 1 74 65 69 am 75 69 71 1 76 57 70 1 77 70 69 1 78 70 73 1 79 71 72 1 80 72 73 1 81 2 74 1 82 4 75 1 83 4 76 1 84 6 77 1 85 6 78 1 86 7 79 1 87 8 80 1 88 11 81 1 89 11 82 1 90 12 83 1 91 17 84 1 92 18 85 1 93 19 86 1 94 22 87 1 95 23 88 1 96 23 89 1 97 24 90 1 98 25 91 1 99 26 92 1 100 27 93 1 101 27 94 1 102 28 95 1 103 28 96 1 104 29 97 1 105 30 98 1 106 31 99 1 107 32 100 1 108 32 101 1 109 33 102 1 110 33 103 1 111 34 104 1 112 40 105 1 113 41 106 1 114 42 107 1 115 43 108 1 116 44 109 1 117 47 110 1 118 47 111 1 119 49 112 1 120 50 113 1 121 52 114 1 122 53 115 1 123 55 116 1 124 55 117 1 125 55 118 1 126 56 119 1 127 56 120 1 128 56 121 1 129 58 122 1 130 58 123 1 131 58 124 1 132 61 125 1 133 63 126 1 134 63 127 1 135 63 128 1 136 64 129 1 137 66 130 1 138 66 131 1 139 67 132 1 140 67 133 1 141 67 134 1 142 70 135 1 143 71 136 1 144 71 137 1 145 72 138 1 146 72 139 1 147 73 140 1 148 73 141 1 @MOLECULE FDBD01166 19 16 0 0 0 SMALL USER_CHARGES @ATOM 1 Al 2.2690 0.0776 1.4287 Al 1 UNK 0.5248 2 O 3.7066 0.8775 0.7577 O.3 1 UNK -0.6229 3 O1 1.3546 0.6351 -1.1241 O.3 1 UNK -0.4105 4 O2 1.1521 -2.0368 0.2897 O.3 1 UNK -0.4105 5 O3 3.8357 -1.0215 -0.4055 O.2 1 UNK -0.2484 6 N 6.7003 0.2354 -0.0117 N.4 1 UNK 0.2265 7 C 5.5189 0.6235 -0.7954 C.3 1 UNK 0.0603 8 C1 4.2843 0.0807 -0.1369 C.2 1 UNK 0.3163 9 H 1.4602 0.7558 2.4367 H 1 UNK -0.0212 10 H1 1.8968 -1.2577 0.9719 H 1 UNK -0.0212 11 H2 2.3246 0.6351 -1.1241 H 1 UNK 0.2052 12 H3 1.0313 0.1485 -0.3498 H 1 UNK 0.2052 13 H4 2.1221 -2.0368 0.2897 H 1 UNK 0.2052 14 H5 0.8288 -2.6673 -0.3728 H 1 UNK 0.2052 15 H6 7.5403 0.6036 -0.4580 H 1 UNK 0.2000 16 H7 6.7582 -0.7819 0.0350 H 1 UNK 0.2000 17 H8 6.6222 0.6152 0.9317 H 1 UNK 0.2000 18 H9 5.6003 0.2251 -1.7851 H 1 UNK 0.0930 19 H10 5.4578 1.6906 -0.8456 H 1 UNK 0.0930 @BOND 1 2 1 1 2 8 2 1 3 8 5 2 4 7 6 1 5 7 8 1 6 1 9 1 7 1 10 1 8 3 11 1 9 3 12 1 10 4 13 1 11 4 14 1 12 6 15 1 13 6 16 1 14 6 17 1 15 7 18 1 16 7 19 1 @MOLECULE FDBD01167 2 1 0 0 0 SMALL USER_CHARGES @ATOM 1 Mg 2.9660 0.0004 0.0001 Mg 1 UNK 0.0000 2 O 1.1578 0.0000 -0.0004 O.2 1 UNK 0.0000 @BOND 1 1 2 2 @MOLECULE FDBD01168 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4837 1.0232 -1.8302 O.3 1 UNK -0.3804 2 O1 0.6867 -2.1654 0.8866 O.2 1 UNK -0.2971 3 O2 -4.5094 1.7567 0.6160 O.2 1 UNK -0.2907 4 O3 -5.4630 -0.7239 -0.1172 O.3 1 UNK -0.4570 5 O4 6.9143 -1.3402 -1.1890 O.2 1 UNK -0.2927 6 O5 -5.1675 -3.0134 -0.2076 O.2 1 UNK -0.2512 7 C -0.0707 1.6415 -0.2990 C.3 1 UNK -0.0286 8 C1 -1.1863 0.7053 0.2257 C.3 1 UNK 0.0135 9 C2 1.3108 1.3174 0.2875 C.3 1 UNK -0.0270 10 C3 1.6949 -0.1478 -0.0787 C.3 1 UNK 0.0297 11 C4 -2.4147 1.3659 -0.4489 C.3 1 UNK 0.1329 12 C5 3.1179 -0.5639 0.4500 C.3 1 UNK -0.0005 13 C6 -0.6421 3.0395 -0.0729 C.3 1 UNK -0.0463 14 C7 -0.8494 -0.7192 -0.2254 C.3 1 UNK 0.0148 15 C8 -2.1574 2.8809 -0.3066 C.3 1 UNK -0.0161 16 C9 2.3769 2.2866 -0.2384 C.3 1 UNK -0.0456 17 C10 0.5344 -1.1043 0.2841 C.2 1 UNK 0.1381 18 C11 -1.3332 0.7285 1.7727 C.3 1 UNK -0.0559 19 C12 4.1386 0.5163 0.0545 C.2 1 UNK -0.0597 20 C13 3.7503 1.9505 0.3256 C.3 1 UNK -0.0305 21 C14 3.5140 -1.9195 -0.2073 C.3 1 UNK -0.0363 22 C15 -3.7402 0.9425 0.1075 C.2 1 UNK 0.2022 23 C16 3.1548 -0.7013 1.9891 C.3 1 UNK -0.0552 24 C17 4.9939 -2.2486 -0.0861 C.3 1 UNK 0.0107 25 C18 5.3420 0.2557 -0.4838 C.2 1 UNK -0.0194 26 C19 5.8262 -1.1323 -0.6561 C.2 1 UNK 0.1561 27 C20 -4.0697 -0.5318 0.0066 C.3 1 UNK 0.1530 28 C21 -5.8878 -2.0245 -0.2171 C.2 1 UNK 0.3043 29 C22 -7.3805 -2.0747 -0.3415 C.3 1 UNK 0.0332 30 H -1.6527 1.2688 -2.2662 H 1 UNK 0.2108 31 H1 0.1622 1.5226 -1.3365 H 1 UNK 0.0310 32 H2 1.2645 1.4252 1.3511 H 1 UNK 0.0311 33 H3 1.8168 -0.2236 -1.1390 H 1 UNK 0.0389 34 H4 -0.2232 3.7362 -0.7687 H 1 UNK 0.0269 35 H5 -0.4187 3.4169 0.9031 H 1 UNK 0.0269 36 H6 -0.8609 -0.7661 -1.2943 H 1 UNK 0.0348 37 H7 -1.5752 -1.3980 0.1713 H 1 UNK 0.0348 38 H8 -2.7041 3.2735 0.5252 H 1 UNK 0.0297 39 H9 -2.4755 3.4140 -1.1781 H 1 UNK 0.0297 40 H10 2.1154 3.2834 0.0496 H 1 UNK 0.0271 41 H11 2.4173 2.2011 -1.3042 H 1 UNK 0.0271 42 H12 -1.5687 1.7217 2.0938 H 1 UNK 0.0236 43 H13 -0.4140 0.4166 2.2230 H 1 UNK 0.0236 44 H14 -2.1180 0.0632 2.0665 H 1 UNK 0.0236 45 H15 3.7379 2.1108 1.3834 H 1 UNK 0.0310 46 H16 4.4679 2.5831 -0.1537 H 1 UNK 0.0310 47 H17 3.2612 -1.8778 -1.2462 H 1 UNK 0.0278 48 H18 2.9795 -2.6870 0.3125 H 1 UNK 0.0278 49 H19 2.8823 0.2314 2.4371 H 1 UNK 0.0238 50 H20 4.1426 -0.9709 2.2995 H 1 UNK 0.0238 51 H21 2.4650 -1.4595 2.2961 H 1 UNK 0.0238 52 H22 5.1997 -3.1514 -0.6223 H 1 UNK 0.0345 53 H23 5.2391 -2.3721 0.9481 H 1 UNK 0.0345 54 H24 5.9416 1.0404 -0.7836 H 1 UNK 0.0652 55 H25 -3.5807 -0.9432 -0.8516 H 1 UNK 0.0779 56 H26 -3.7324 -1.0216 0.8961 H 1 UNK 0.0779 57 H27 -7.7735 -1.0797 -0.3240 H 1 UNK 0.0342 58 H28 -7.7879 -2.6335 0.4750 H 1 UNK 0.0342 59 H29 -7.6458 -2.5468 -1.2644 H 1 UNK 0.0342 @BOND 1 1 11 1 2 2 17 2 3 3 22 2 4 4 27 1 5 4 28 1 6 5 26 2 7 6 28 2 8 7 8 1 9 7 9 1 10 7 13 1 11 8 11 1 12 8 14 1 13 8 18 1 14 9 10 1 15 9 16 1 16 10 12 1 17 10 17 1 18 11 15 1 19 11 22 1 20 12 19 1 21 12 21 1 22 12 23 1 23 13 15 1 24 14 17 1 25 16 20 1 26 19 20 1 27 19 25 2 28 21 24 1 29 22 27 1 30 24 26 1 31 25 26 1 32 28 29 1 33 1 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 18 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 27 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 29 59 1 @MOLECULE FDBD01169 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.2271 -1.0934 -0.3868 S.O2 1 UNK 0.0746 2 O -3.2067 -0.7041 -0.0549 O.3 1 UNK -0.4866 3 O1 4.5537 -1.2887 0.1863 O.2 1 UNK -0.1499 4 O2 2.9964 -1.4835 -1.7723 O.2 1 UNK -0.1499 5 O3 -5.3381 1.0401 -0.5798 O.3 1 UNK -0.3796 6 N 2.0829 -1.8810 0.6322 N.pl3 1 UNK -0.1836 7 N1 0.0976 -0.9088 1.4563 N.ar 1 UNK -0.2180 8 N2 0.1395 -1.9802 -0.7018 N.ar 1 UNK -0.2180 9 C 2.8120 0.5927 -0.2045 C.ar 1 UNK 0.1086 10 C1 3.4128 1.3546 0.7977 C.ar 1 UNK -0.0351 11 C2 1.8791 1.1779 -1.0607 C.ar 1 UNK -0.0351 12 C3 0.6900 -1.5718 0.4515 C.ar 1 UNK 0.2349 13 C4 -3.8680 0.0032 0.9998 C.3 1 UNK 0.1130 14 C5 3.0807 2.7014 0.9438 C.ar 1 UNK -0.0599 15 C6 1.5471 2.5248 -0.9146 C.ar 1 UNK -0.0599 16 C7 -1.8991 -0.9952 0.1151 C.ar 1 UNK 0.1567 17 C8 2.1480 3.2865 0.0877 C.ar 1 UNK -0.0616 18 C9 -5.3107 0.2489 0.6021 C.3 1 UNK 0.0814 19 C10 -1.2077 -0.6344 1.2535 C.ar 1 UNK 0.0744 20 C11 -1.1671 -1.6729 -0.8384 C.ar 1 UNK 0.0744 21 C12 -6.6693 1.2838 -1.0123 C.3 1 UNK 0.0366 22 H 2.3741 -2.5241 1.3184 H 1 UNK 0.1767 23 H1 4.1031 0.9218 1.4311 H 1 UNK 0.0637 24 H2 1.4346 0.6144 -1.8022 H 1 UNK 0.0637 25 H3 -3.3775 0.9395 1.1662 H 1 UNK 0.0720 26 H4 -3.8349 -0.5758 1.8990 H 1 UNK 0.0720 27 H5 3.5251 3.2649 1.6854 H 1 UNK 0.0618 28 H6 0.8569 2.9578 -1.5480 H 1 UNK 0.0618 29 H7 1.9024 4.2830 0.1958 H 1 UNK 0.0618 30 H8 -5.7963 -0.6867 0.4186 H 1 UNK 0.0593 31 H9 -5.8206 0.7609 1.3912 H 1 UNK 0.0593 32 H10 -1.7183 -0.1256 1.9920 H 1 UNK 0.0869 33 H11 -1.6465 -1.9612 -1.7056 H 1 UNK 0.0869 34 H12 -6.6522 1.8799 -1.9007 H 1 UNK 0.0524 35 H13 -7.2043 1.8030 -0.2447 H 1 UNK 0.0524 36 H14 -7.1540 0.3521 -1.2171 H 1 UNK 0.0524 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 9 1 5 2 13 1 6 2 16 1 7 5 18 1 8 5 21 1 9 6 12 1 10 7 12 ar 11 7 19 ar 12 8 12 ar 13 8 20 ar 14 9 10 ar 15 9 11 ar 16 10 14 ar 17 11 15 ar 18 13 18 1 19 14 17 ar 20 15 17 ar 21 16 19 ar 22 16 20 ar 23 6 22 1 24 10 23 1 25 11 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 17 29 1 31 18 30 1 32 18 31 1 33 19 32 1 34 20 33 1 35 21 34 1 36 21 35 1 37 21 36 1 @MOLECULE FDBD01170 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.4058 -2.9509 -0.7147 F 1 UNK -0.2407 2 O -3.0955 -0.2820 1.9862 O.3 1 UNK -0.3802 3 O1 0.0685 2.2978 -1.3172 O.3 1 UNK -0.3914 4 O2 -5.4065 -0.2137 -0.2738 O.2 1 UNK -0.2919 5 O3 -4.7558 2.6380 -0.3768 O.3 1 UNK -0.3874 6 O4 6.0535 0.3469 1.7687 O.2 1 UNK -0.2879 7 C -1.9396 0.2027 -0.1566 C.3 1 UNK 0.0094 8 C1 -0.9664 -0.9842 0.0173 C.3 1 UNK -0.0289 9 C2 0.4057 -0.7674 -0.6427 C.3 1 UNK -0.0284 10 C3 1.0847 0.4901 0.0047 C.3 1 UNK 0.0009 11 C4 -3.1864 -0.3874 0.5707 C.3 1 UNK 0.1340 12 C5 -1.7958 -2.1995 -0.3953 C.3 1 UNK -0.0437 13 C6 -1.2841 1.4371 0.4975 C.3 1 UNK -0.0178 14 C7 -3.2352 -1.8666 0.0773 C.3 1 UNK -0.0071 15 C8 0.1426 1.7367 -0.0134 C.3 1 UNK 0.0600 16 C9 2.5601 0.7177 -0.5145 C.3 1 UNK 0.0158 17 C10 1.2844 -2.0184 -0.4737 C.3 1 UNK -0.0143 18 C11 -2.2793 0.4989 -1.6435 C.3 1 UNK -0.0562 19 C12 2.7044 -1.8096 -0.9786 C.3 1 UNK 0.1235 20 C13 3.3214 -0.6007 -0.3211 C.2 1 UNK -0.0226 21 C14 -4.4635 0.3426 0.2869 C.2 1 UNK 0.1904 22 C15 -3.7455 -2.8697 1.1077 C.3 1 UNK -0.0594 23 C16 2.6423 1.1112 -2.0063 C.3 1 UNK -0.0519 24 C17 3.2132 1.8517 0.2618 C.2 1 UNK -0.0701 25 C18 4.4393 -0.7105 0.4141 C.2 1 UNK -0.0122 26 C19 -4.5206 1.7899 0.7273 C.3 1 UNK 0.1052 27 C20 4.3245 1.7458 0.9965 C.2 1 UNK -0.0180 28 C21 5.0237 0.4536 1.1114 C.2 1 UNK 0.1788 29 H -2.2904 -0.7278 2.2926 H 1 UNK 0.2108 30 H1 0.9638 2.4865 -1.6394 H 1 UNK 0.2098 31 H2 -4.7890 3.5594 -0.0754 H 1 UNK 0.2100 32 H3 -0.6198 -1.1250 1.0198 H 1 UNK 0.0310 33 H4 0.2823 -0.5989 -1.6921 H 1 UNK 0.0308 34 H5 1.2263 0.2959 1.0474 H 1 UNK 0.0340 35 H6 -1.4350 -3.0845 0.0858 H 1 UNK 0.0272 36 H7 -1.7465 -2.3873 -1.4475 H 1 UNK 0.0272 37 H8 -1.2354 1.2721 1.5536 H 1 UNK 0.0297 38 H9 -1.8886 2.2814 0.2394 H 1 UNK 0.0297 39 H10 -3.9528 -1.9541 -0.7116 H 1 UNK 0.0330 40 H11 0.5816 2.4395 0.6636 H 1 UNK 0.0596 41 H12 0.8415 -2.8245 -1.0205 H 1 UNK 0.0299 42 H13 1.3414 -2.2350 0.5726 H 1 UNK 0.0299 43 H14 -2.7327 -0.3641 -2.0845 H 1 UNK 0.0236 44 H15 -1.3815 0.7402 -2.1732 H 1 UNK 0.0236 45 H16 -2.9577 1.3247 -1.6967 H 1 UNK 0.0236 46 H17 2.7159 -1.6216 -2.0319 H 1 UNK 0.0699 47 H18 -3.0952 -2.8702 1.9574 H 1 UNK 0.0233 48 H19 -3.7661 -3.8475 0.6738 H 1 UNK 0.0233 49 H20 -4.7330 -2.5948 1.4145 H 1 UNK 0.0233 50 H21 2.1946 0.3439 -2.6027 H 1 UNK 0.0241 51 H22 3.6678 1.2292 -2.2881 H 1 UNK 0.0241 52 H23 2.1215 2.0330 -2.1613 H 1 UNK 0.0241 53 H24 2.7611 2.7783 0.2173 H 1 UNK 0.0582 54 H25 4.9014 -1.6298 0.4941 H 1 UNK 0.0656 55 H26 -5.3118 1.9101 1.4375 H 1 UNK 0.0637 56 H27 -3.5823 2.0525 1.1694 H 1 UNK 0.0637 57 H28 4.6956 2.5746 1.4868 H 1 UNK 0.0653 @BOND 1 1 19 1 2 2 11 1 3 3 15 1 4 4 21 2 5 5 26 1 6 6 28 2 7 7 8 1 8 7 11 1 9 7 13 1 10 7 18 1 11 8 9 1 12 8 12 1 13 9 10 1 14 9 17 1 15 10 15 1 16 10 16 1 17 11 14 1 18 11 21 1 19 12 14 1 20 13 15 1 21 14 22 1 22 16 20 1 23 16 23 1 24 16 24 1 25 17 19 1 26 19 20 1 27 20 25 2 28 21 26 1 29 24 27 2 30 25 28 1 31 27 28 1 32 2 29 1 33 3 30 1 34 5 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 22 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 @MOLECULE FDBD01171 9 7 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 3.7570 0.2840 0.2406 Na 1 UNK 0.0000 2 O -0.2349 1.2033 0.2204 O.3 1 UNK 0.0000 3 O1 1.5928 1.8319 -0.3253 O.3 1 UNK 0.0000 4 O2 1.1366 -0.1228 -0.3660 O.3 1 UNK 0.0000 5 C 0.9561 0.9283 0.2296 C.3 1 UNK 0.0000 6 H -0.5385 1.9848 0.6388 H 1 UNK 0.0000 7 H1 1.5588 2.7050 0.0132 H 1 UNK 0.0000 8 H2 0.7202 -0.9076 -0.0681 H 1 UNK 0.0000 9 H3 1.2902 0.8264 1.2410 H 1 UNK 0.0000 @BOND 1 2 5 1 2 5 3 1 3 5 4 1 4 2 6 1 5 3 7 1 6 4 8 1 7 5 9 1 @MOLECULE FDBD01172 62 66 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9055 0.1092 -1.1173 O.3 1 UNK -0.3910 2 O1 4.1971 -2.5941 0.6111 O.3 1 UNK -0.4677 3 O2 2.4334 -2.3042 -0.8525 O.2 1 UNK -0.2504 4 N -0.2786 2.0708 0.0548 N.4 1 UNK 0.2416 5 N1 -2.1965 -1.1128 -0.3866 N.4 1 UNK 0.2357 6 C 2.0917 0.3638 -0.1419 C.3 1 UNK -0.0128 7 C1 2.1486 1.8176 0.3753 C.3 1 UNK 0.0032 8 C2 0.6847 -0.2079 0.1134 C.3 1 UNK -0.0003 9 C3 -0.3895 0.6976 -0.5113 C.3 1 UNK 0.0234 10 C4 3.2059 -0.4749 0.5137 C.3 1 UNK 0.0857 11 C5 1.0287 2.6646 -0.2497 C.3 1 UNK -0.0283 12 C6 3.5268 2.4405 0.1227 C.3 1 UNK -0.0428 13 C7 4.5937 0.1446 0.2770 C.3 1 UNK 0.0684 14 C8 4.6387 1.5981 0.7526 C.3 1 UNK -0.0256 15 C9 -1.7786 0.1836 -0.2843 C.3 1 UNK 0.0249 16 C10 -1.3866 2.9416 -0.3923 C.3 1 UNK -0.0309 17 C11 -2.8758 0.9705 -0.0026 C.3 1 UNK 0.0200 18 C12 -2.7463 2.4454 0.1546 C.3 1 UNK -0.0039 19 C13 3.2098 -1.8840 -0.0053 C.2 1 UNK 0.3127 20 C14 -4.0058 0.1156 0.1017 C.3 1 UNK 0.0103 21 C15 -3.5523 -1.1853 -0.1430 C.3 1 UNK -0.0188 22 C16 -5.3732 0.3157 0.3774 C.3 1 UNK -0.0446 23 C17 -4.4043 -2.2955 -0.1256 C.3 1 UNK -0.0094 24 C18 -6.2349 -0.7867 0.3989 C.3 1 UNK -0.0524 25 C19 -5.7558 -2.0713 0.1510 C.3 1 UNK -0.0480 26 C20 4.3136 -3.9624 0.2083 C.3 1 UNK 0.0817 27 H 4.8802 -0.8083 -1.4311 H 1 UNK 0.2098 28 H1 -0.3547 1.9892 1.0687 H 1 UNK 0.2038 29 H2 -1.6985 -1.6843 0.2958 H 1 UNK 0.2021 30 H3 -2.0037 -1.4564 -1.3274 H 1 UNK 0.2021 31 H4 2.2668 0.3341 -1.1971 H 1 UNK 0.0316 32 H5 1.9929 1.7991 1.4338 H 1 UNK 0.0355 33 H6 0.5183 -0.2744 1.1683 H 1 UNK 0.0325 34 H7 0.6204 -1.1779 -0.3336 H 1 UNK 0.0325 35 H8 -0.2162 0.7088 -1.5671 H 1 UNK 0.0908 36 H9 2.9995 -0.4847 1.5636 H 1 UNK 0.0442 37 H10 1.0693 3.6563 0.1500 H 1 UNK 0.0817 38 H11 1.1620 2.6956 -1.3109 H 1 UNK 0.0817 39 H12 3.5493 3.4222 0.5477 H 1 UNK 0.0271 40 H13 3.6910 2.4829 -0.9338 H 1 UNK 0.0271 41 H14 5.3077 -0.4252 0.8341 H 1 UNK 0.0601 42 H15 4.5265 1.6174 1.8165 H 1 UNK 0.0290 43 H16 5.5785 2.0148 0.4557 H 1 UNK 0.0290 44 H17 -0.7382 0.3957 -0.1522 H 1 UNK 0.0910 45 H18 -1.4201 2.9419 -1.4618 H 1 UNK 0.0815 46 H19 -1.2122 3.9291 -0.0191 H 1 UNK 0.0815 47 H20 -3.3350 1.9277 0.1305 H 1 UNK 0.0364 48 H21 -3.5367 2.9258 -0.3834 H 1 UNK 0.0322 49 H22 -2.8038 2.6846 1.1959 H 1 UNK 0.0322 50 H23 -4.6593 0.9309 0.3324 H 1 UNK 0.0360 51 H24 -3.8256 -2.2182 -0.2016 H 1 UNK 0.0853 52 H25 -5.7463 0.9894 -0.3655 H 1 UNK 0.0270 53 H26 -5.3800 0.6631 1.3894 H 1 UNK 0.0270 54 H27 -4.0338 -2.9714 0.6165 H 1 UNK 0.0320 55 H28 -4.3906 -2.6635 -1.1302 H 1 UNK 0.0320 56 H29 -6.9918 -0.5967 -0.3331 H 1 UNK 0.0265 57 H30 -6.5302 -0.8374 1.4261 H 1 UNK 0.0265 58 H31 -5.9900 -2.6554 1.0164 H 1 UNK 0.0267 59 H32 -6.2300 -2.3243 -0.7742 H 1 UNK 0.0267 60 H33 5.1125 -4.4263 0.7481 H 1 UNK 0.0661 61 H34 4.5177 -4.0092 -0.8410 H 1 UNK 0.0661 62 H35 3.3976 -4.4748 0.4167 H 1 UNK 0.0661 @BOND 1 1 13 1 2 2 19 1 3 2 26 1 4 3 19 2 5 4 9 1 6 4 11 1 7 4 16 1 8 5 15 1 9 5 21 1 10 6 7 1 11 6 8 1 12 6 10 1 13 7 11 1 14 7 12 1 15 8 9 1 16 9 15 1 17 10 13 1 18 10 19 1 19 12 14 1 20 13 14 1 21 15 17 1 22 16 18 1 23 17 18 1 24 17 20 1 25 20 21 1 26 20 22 1 27 21 23 1 28 22 24 1 29 23 25 1 30 24 25 1 31 1 27 1 32 4 28 1 33 5 29 1 34 5 30 1 35 6 31 1 36 7 32 1 37 8 33 1 38 8 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 17 47 1 52 18 48 1 53 18 49 1 54 20 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 25 59 1 64 26 60 1 65 26 61 1 66 26 62 1 @MOLECULE FDBD01173 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.9343 -4.3123 0.1083 Cl 1 UNK -0.0835 2 O -3.8398 0.0230 0.6388 O.3 1 UNK -0.4805 3 O1 -5.4111 -2.9116 -0.6908 O.co2 1 UNK -0.5457 4 O2 -5.9944 -1.4486 0.9333 O.co2 1 UNK -0.5457 5 O3 3.9862 2.2639 0.4175 O.2 1 UNK -0.2702 6 N 2.1081 1.6850 -0.8145 N.am 1 UNK -0.3110 7 C -3.9240 -1.0596 -0.2884 C.3 1 UNK 0.1438 8 C1 0.6406 3.4178 0.1558 C.3 1 UNK -0.0120 9 C2 -0.5435 2.5206 0.2841 C.ar 1 UNK -0.0457 10 C3 1.5932 3.0181 -0.9778 C.3 1 UNK 0.0159 11 C4 -2.7535 0.8455 0.5217 C.ar 1 UNK 0.1218 12 C5 -3.9911 -0.4728 -1.6953 C.3 1 UNK -0.0198 13 C6 -2.7006 -1.9492 -0.0886 C.3 1 UNK -0.0198 14 C7 -1.7126 2.8039 -0.4220 C.ar 1 UNK -0.0551 15 C8 -0.4821 1.3977 1.1092 C.ar 1 UNK -0.0551 16 C9 -2.8201 1.9644 -0.3029 C.ar 1 UNK -0.0196 17 C10 -1.5896 0.5581 1.2283 C.ar 1 UNK -0.0196 18 C11 -5.2077 -1.8005 0.0622 C.2 1 UNK 0.0845 19 C12 3.2803 1.4142 -0.1194 C.2 1 UNK 0.2441 20 C13 3.6916 -0.0122 -0.0630 C.ar 1 UNK 0.0368 21 C14 5.0300 -0.3137 0.0812 C.ar 1 UNK -0.0483 22 C15 2.7228 -0.9898 -0.1554 C.ar 1 UNK -0.0483 23 C16 5.4169 -1.6527 0.1352 C.ar 1 UNK -0.0427 24 C17 3.1096 -2.3289 -0.1014 C.ar 1 UNK -0.0427 25 C18 4.4567 -2.6604 0.0438 C.ar 1 UNK 0.0410 26 H 1.6099 0.9342 -1.2112 H 1 UNK 0.1490 27 H1 1.1834 3.3955 1.0776 H 1 UNK 0.0328 28 H2 0.2706 4.3950 -0.0748 H 1 UNK 0.0328 29 H3 1.0642 3.0712 -1.9064 H 1 UNK 0.0465 30 H4 2.4229 3.6935 -0.9612 H 1 UNK 0.0465 31 H5 -3.0773 0.0401 -1.9118 H 1 UNK 0.0272 32 H6 -4.8090 0.2144 -1.7565 H 1 UNK 0.0272 33 H7 -4.1341 -1.2614 -2.4042 H 1 UNK 0.0272 34 H8 -1.8166 -1.4023 -0.3423 H 1 UNK 0.0272 35 H9 -2.7797 -2.8110 -0.7178 H 1 UNK 0.0272 36 H10 -2.6475 -2.2582 0.9344 H 1 UNK 0.0272 37 H11 -1.7581 3.6347 -1.0326 H 1 UNK 0.0621 38 H12 0.3828 1.1880 1.6316 H 1 UNK 0.0621 39 H13 -3.6859 2.1724 -0.8245 H 1 UNK 0.0654 40 H14 -1.5460 -0.2732 1.8382 H 1 UNK 0.0654 41 H15 5.7331 0.4387 0.1480 H 1 UNK 0.0625 42 H16 1.7286 -0.7348 -0.2627 H 1 UNK 0.0625 43 H17 6.4136 -1.8979 0.2428 H 1 UNK 0.0632 44 H18 2.3991 -3.0743 -0.1689 H 1 UNK 0.0632 @BOND 1 1 25 1 2 2 7 1 3 2 11 1 4 3 18 ar 5 4 18 ar 6 5 19 2 7 6 10 1 8 6 19 am 9 7 12 1 10 7 13 1 11 7 18 1 12 8 9 1 13 8 10 1 14 9 14 ar 15 9 15 ar 16 11 16 ar 17 11 17 ar 18 14 16 ar 19 15 17 ar 20 19 20 1 21 20 21 ar 22 20 22 ar 23 21 23 ar 24 22 24 ar 25 23 25 ar 26 24 25 ar 27 6 26 1 28 8 27 1 29 8 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 21 41 1 43 22 42 1 44 23 43 1 45 24 44 1 @MOLECULE FDBD01174 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7383 -1.8890 -1.5290 O.3 1 UNK -0.4907 2 O1 3.4655 -1.9815 -1.3324 O.3 1 UNK -0.4885 3 O2 4.7566 -0.6869 0.7413 O.3 1 UNK -0.4913 4 O3 -5.1813 -1.9087 0.0638 O.3 1 UNK -0.4913 5 O4 -4.5224 0.1332 -1.7091 O.2 1 UNK -0.2840 6 O5 0.0578 4.6928 -0.2498 O.2 1 UNK -0.2761 7 N 0.1344 2.3752 -0.4484 N.am 1 UNK -0.3087 8 C -0.8240 2.0580 0.5916 C.3 1 UNK 0.0493 9 C1 -0.1880 2.1262 1.9981 C.3 1 UNK -0.0263 10 C2 0.4736 0.8617 2.5573 C.3 1 UNK -0.0249 11 C3 -1.5790 0.7792 0.2184 C.ar 1 UNK -0.0157 12 C4 1.2659 0.0917 1.5357 C.ar 1 UNK -0.0324 13 C5 0.6013 -0.5758 0.4868 C.ar 1 UNK 0.0312 14 C6 -0.8857 -0.5074 0.3911 C.ar 1 UNK -0.0088 15 C7 1.3510 -1.2678 -0.4776 C.ar 1 UNK 0.1731 16 C8 2.6643 0.0440 1.6082 C.ar 1 UNK -0.0123 17 C9 -2.8056 0.9251 -0.3171 C.ar 1 UNK -0.0057 18 C10 -1.4966 -1.6950 0.5679 C.ar 1 UNK -0.0500 19 C11 2.7425 -1.3084 -0.3919 C.ar 1 UNK 0.2041 20 C12 3.3974 -0.6551 0.6495 C.ar 1 UNK 0.1655 21 C13 -3.7632 -0.1094 -0.7732 C.ar 1 UNK 0.2206 22 C14 0.4894 3.6701 -0.7756 C.2 1 UNK 0.2104 23 C15 -2.9033 -1.9960 0.6128 C.ar 1 UNK -0.0155 24 C16 -3.9092 -1.3628 0.0035 C.ar 1 UNK 0.1665 25 C17 1.5208 3.7148 -1.8710 C.3 1 UNK 0.0122 26 C18 0.5406 -1.1427 -2.7102 C.3 1 UNK 0.0790 27 C19 4.4007 -1.2488 -2.0961 C.3 1 UNK 0.0791 28 C20 5.3460 -1.7374 1.4797 C.3 1 UNK 0.0790 29 C21 -5.8878 -1.3994 1.1756 C.3 1 UNK 0.0790 30 H 0.5516 1.6342 -0.9445 H 1 UNK 0.1493 31 H1 -1.5841 2.8081 0.6584 H 1 UNK 0.0548 32 H2 -0.9608 2.4086 2.6821 H 1 UNK 0.0289 33 H3 0.6184 2.8212 1.8904 H 1 UNK 0.0289 34 H4 -0.2924 0.2219 2.9431 H 1 UNK 0.0314 35 H5 1.1614 1.1769 3.3139 H 1 UNK 0.0314 36 H6 3.1549 0.5291 2.3757 H 1 UNK 0.0658 37 H7 -3.1257 1.9002 -0.4258 H 1 UNK 0.0660 38 H8 -0.8666 -2.5035 0.6882 H 1 UNK 0.0625 39 H9 -3.1698 -2.8077 1.1918 H 1 UNK 0.0655 40 H10 1.7643 4.7334 -2.0903 H 1 UNK 0.0322 41 H11 1.1293 3.2447 -2.7489 H 1 UNK 0.0322 42 H12 2.4020 3.1981 -1.5525 H 1 UNK 0.0322 43 H13 0.0537 -1.7540 -3.4410 H 1 UNK 0.0660 44 H14 1.4870 -0.8184 -3.0898 H 1 UNK 0.0660 45 H15 -0.0688 -0.2898 -2.4954 H 1 UNK 0.0660 46 H16 4.8883 -1.9041 -2.7873 H 1 UNK 0.0660 47 H17 5.1286 -0.8116 -1.4450 H 1 UNK 0.0660 48 H18 3.8938 -0.4756 -2.6347 H 1 UNK 0.0660 49 H19 6.4106 -1.6313 1.4633 H 1 UNK 0.0660 50 H20 5.0744 -2.6760 1.0437 H 1 UNK 0.0660 51 H21 4.9994 -1.7005 2.4913 H 1 UNK 0.0660 52 H22 -6.8661 -1.8319 1.2051 H 1 UNK 0.0660 53 H23 -5.9704 -0.3361 1.0891 H 1 UNK 0.0660 54 H24 -5.3622 -1.6444 2.0749 H 1 UNK 0.0660 @BOND 1 1 15 1 2 1 26 1 3 2 19 1 4 2 27 1 5 3 20 1 6 3 28 1 7 4 24 1 8 4 29 1 9 5 21 2 10 6 22 2 11 7 8 1 12 7 22 am 13 8 9 1 14 8 11 1 15 9 10 1 16 10 12 1 17 11 14 ar 18 11 17 ar 19 12 13 ar 20 12 16 ar 21 13 14 1 22 13 15 ar 23 14 18 ar 24 15 19 ar 25 16 20 ar 26 17 21 ar 27 18 23 ar 28 19 20 ar 29 21 24 ar 30 22 25 1 31 23 24 ar 32 7 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 23 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 51 28 49 1 52 28 50 1 53 28 51 1 54 29 52 1 55 29 53 1 56 29 54 1 @MOLECULE FDBD01175 57 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2640 0.5688 0.7167 O.3 1 UNK -0.4572 2 O1 6.4716 1.1752 0.5853 O.2 1 UNK -0.2508 3 O2 -6.7835 0.5926 -0.2920 O.2 1 UNK -0.2927 4 C 1.0014 -0.7451 -0.3565 C.3 1 UNK -0.0254 5 C1 1.8716 -1.9637 -0.2316 C.3 1 UNK -0.0305 6 C2 3.2859 -1.4628 -0.1843 C.3 1 UNK 0.0029 7 C3 1.8068 0.4523 0.2345 C.3 1 UNK 0.0115 8 C4 -0.4400 -0.7959 0.1470 C.3 1 UNK -0.0303 9 C5 3.2705 0.0742 -0.1946 C.3 1 UNK 0.1226 10 C6 2.7480 -2.3284 0.9299 C.3 1 UNK -0.0428 11 C7 -1.2012 -1.9752 -0.4062 C.3 1 UNK -0.0306 12 C8 -1.1667 0.5230 -0.2878 C.3 1 UNK -0.0285 13 C9 -2.6934 -1.8894 -0.5866 C.3 1 UNK -0.0156 14 C10 1.1533 1.7015 -0.3932 C.3 1 UNK -0.0434 15 C11 -2.1224 -2.7654 0.4901 C.3 1 UNK -0.0426 16 C12 -2.6469 0.5711 0.2590 C.3 1 UNK -0.0069 17 C13 -0.3366 1.8084 -0.0038 C.3 1 UNK -0.0485 18 C14 3.7284 0.6199 -1.5428 C.3 1 UNK -0.0020 19 C15 -3.4371 -0.6568 -0.2399 C.2 1 UNK -0.0567 20 C16 1.7490 0.6526 1.7772 C.3 1 UNK -0.0556 21 C17 -3.3535 1.8504 -0.2714 C.3 1 UNK -0.0366 22 C18 5.2375 0.6071 -1.4187 C.3 1 UNK 0.0486 23 C19 -2.6796 0.5922 1.8080 C.3 1 UNK -0.0555 24 C20 5.4288 0.8327 0.0503 C.2 1 UNK 0.3078 25 C21 -4.7673 -0.5967 -0.4477 C.2 1 UNK -0.0192 26 C22 -4.8330 1.9201 0.0885 C.3 1 UNK 0.0107 27 C23 -5.5557 0.6372 -0.2292 C.2 1 UNK 0.1561 28 H 0.8005 -0.6442 -1.4026 H 1 UNK 0.0313 29 H1 1.1932 -2.6093 -0.7491 H 1 UNK 0.0308 30 H2 4.2276 -1.5297 -0.6879 H 1 UNK 0.0342 31 H3 -0.4131 -0.8977 1.2118 H 1 UNK 0.0309 32 H4 3.0965 -3.3337 1.0428 H 1 UNK 0.0272 33 H5 2.6741 -2.2353 1.9933 H 1 UNK 0.0272 34 H6 -0.3732 -2.2129 -1.0408 H 1 UNK 0.0310 35 H7 -1.2453 0.5032 -1.3547 H 1 UNK 0.0312 36 H8 -3.3612 -2.0367 -1.4096 H 1 UNK 0.0349 37 H9 1.2318 1.6383 -1.4584 H 1 UNK 0.0272 38 H10 1.6617 2.5692 -0.0278 H 1 UNK 0.0272 39 H11 -2.2337 -2.4908 1.5182 H 1 UNK 0.0274 40 H12 -2.2178 -3.7976 0.7554 H 1 UNK 0.0274 41 H13 -0.3949 2.0204 1.0434 H 1 UNK 0.0268 42 H14 -0.7566 2.5843 -0.6092 H 1 UNK 0.0268 43 H15 3.3636 1.6134 -1.6998 H 1 UNK 0.0309 44 H16 3.3681 0.0499 -2.3736 H 1 UNK 0.0309 45 H17 2.1922 -0.1913 2.2633 H 1 UNK 0.0236 46 H18 0.7291 0.7474 2.0866 H 1 UNK 0.0236 47 H19 2.2859 1.5394 2.0421 H 1 UNK 0.0236 48 H20 -3.2627 1.8704 -1.3374 H 1 UNK 0.0278 49 H21 -2.8766 2.6888 0.1918 H 1 UNK 0.0278 50 H22 5.6820 1.3921 -1.9941 H 1 UNK 0.0379 51 H23 5.6935 -0.2904 -1.7813 H 1 UNK 0.0379 52 H24 -2.1960 -0.2838 2.1869 H 1 UNK 0.0238 53 H25 -3.6956 0.6119 2.1431 H 1 UNK 0.0238 54 H26 -2.1698 1.4631 2.1637 H 1 UNK 0.0238 55 H27 -5.2563 -1.4455 -0.7724 H 1 UNK 0.0652 56 H28 -5.2852 2.7167 -0.4645 H 1 UNK 0.0345 57 H29 -4.9076 2.0874 1.1427 H 1 UNK 0.0345 @BOND 1 1 9 1 2 1 24 1 3 2 24 2 4 3 27 2 5 4 5 1 6 4 7 1 7 4 8 1 8 5 6 1 9 5 10 1 10 6 9 1 11 6 10 1 12 7 9 1 13 7 14 1 14 7 20 1 15 8 11 1 16 8 12 1 17 9 18 1 18 11 13 1 19 11 15 1 20 12 16 1 21 12 17 1 22 13 15 1 23 13 19 1 24 14 17 1 25 16 19 1 26 16 21 1 27 16 23 1 28 18 22 1 29 19 25 2 30 21 26 1 31 22 24 1 32 25 27 1 33 26 27 1 34 4 28 1 35 5 29 1 36 6 30 1 37 8 31 1 38 10 32 1 39 10 33 1 40 11 34 1 41 12 35 1 42 13 36 1 43 14 37 1 44 14 38 1 45 15 39 1 46 15 40 1 47 17 41 1 48 17 42 1 49 18 43 1 50 18 44 1 51 20 45 1 52 20 46 1 53 20 47 1 54 21 48 1 55 21 49 1 56 22 50 1 57 22 51 1 58 23 52 1 59 23 53 1 60 23 54 1 61 25 55 1 62 26 56 1 63 26 57 1 @MOLECULE FDBD01176 118 125 0 0 0 SMALL USER_CHARGES @ATOM 1 O 19.2118 -1.7621 0.0155 O.3 1 UNK -0.3877 2 O1 11.3389 -2.5925 0.6358 O.3 1 UNK -0.3480 3 O2 18.2928 4.2655 -2.4110 O.3 1 UNK -0.4571 4 O3 9.8136 -0.8684 1.1958 O.3 1 UNK -0.3456 5 O4 20.2972 5.2283 -2.2750 O.2 1 UNK -0.2456 6 O5 8.2618 -1.1896 -1.9844 O.3 1 UNK -0.3890 7 O6 6.5234 0.0935 -0.1746 O.3 1 UNK -0.3429 8 O7 4.3497 0.3127 -0.9587 O.3 1 UNK -0.3456 9 O8 1.1003 -0.5917 0.2548 O.3 1 UNK -0.3429 10 O9 2.7885 -1.2796 2.4153 O.3 1 UNK -0.3890 11 O10 0.2791 -2.6241 -0.6119 O.3 1 UNK -0.3456 12 O11 -3.5030 -1.2305 -0.0747 O.3 1 UNK -0.3890 13 O12 -2.7502 -4.0559 -0.5525 O.3 1 UNK -0.3867 14 C 18.0131 -0.9772 0.0229 C.3 1 UNK 0.0751 15 C1 17.1070 -1.4369 1.1910 C.3 1 UNK -0.0083 16 C2 15.8293 -0.5643 1.2847 C.3 1 UNK -0.0299 17 C3 18.3673 0.5225 0.1026 C.3 1 UNK 0.0036 18 C4 14.9149 -1.0328 2.4487 C.3 1 UNK -0.0259 19 C5 14.5676 -2.5383 2.2936 C.3 1 UNK -0.0330 20 C6 16.2535 0.9061 1.4921 C.3 1 UNK -0.0488 21 C7 17.0960 1.3826 0.2919 C.3 1 UNK -0.0442 22 C8 18.9615 0.7640 -1.2983 C.3 1 UNK -0.0081 23 C9 16.7188 -2.9195 1.0092 C.3 1 UNK -0.0470 24 C10 17.3543 -1.1087 -1.3651 C.3 1 UNK -0.0226 25 C11 15.8549 -3.3839 2.2000 C.3 1 UNK -0.0493 26 C12 18.0728 -0.0654 -2.2506 C.3 1 UNK -0.0432 27 C13 13.6341 -0.1628 2.4705 C.3 1 UNK -0.0448 28 C14 13.7145 -2.7841 1.0285 C.3 1 UNK -0.0232 29 C15 19.3944 0.8238 1.2121 C.3 1 UNK -0.0564 30 C16 15.6383 -0.8180 3.7955 C.3 1 UNK -0.0590 31 C17 12.3496 -0.9687 2.1841 C.3 1 UNK -0.0260 32 C18 12.5155 -1.8171 0.9048 C.3 1 UNK 0.0620 33 C19 19.0452 2.2124 -1.6902 C.2 1 UNK -0.0222 34 C20 17.8073 2.9377 -2.1442 C.3 1 UNK 0.1147 35 C21 20.1452 2.9635 -1.6814 C.2 1 UNK 0.0252 36 C22 10.2603 -1.7685 0.1720 C.3 1 UNK 0.1624 37 C23 19.5972 4.2387 -2.1430 C.2 1 UNK 0.3323 38 C24 9.0976 -2.6870 -0.2592 C.3 1 UNK 0.0270 39 C25 7.9102 -1.8406 -0.7596 C.3 1 UNK 0.0884 40 C26 8.7987 0.0111 0.6947 C.3 1 UNK 0.0875 41 C27 7.5398 -0.7937 0.3111 C.3 1 UNK 0.1134 42 C28 8.4392 1.0312 1.7911 C.3 1 UNK -0.0361 43 C29 5.2804 -0.5973 -0.3537 C.3 1 UNK 0.1626 44 C30 4.7615 -1.0950 1.0156 C.3 1 UNK 0.0270 45 C31 3.3168 -0.6186 1.2631 C.3 1 UNK 0.0884 46 C32 3.0949 -0.3285 -1.2406 C.3 1 UNK 0.0875 47 C33 2.4667 -0.9657 0.0265 C.3 1 UNK 0.1134 48 C34 2.1634 0.7198 -1.8816 C.3 1 UNK -0.0361 49 C35 0.2374 -1.1921 -0.7189 C.3 1 UNK 0.1626 50 C36 -1.1921 -0.6329 -0.5449 C.3 1 UNK 0.0270 51 C37 -2.1719 -1.7487 -0.1318 C.3 1 UNK 0.0881 52 C38 -0.6435 -3.2167 -1.5351 C.3 1 UNK 0.0871 53 C39 -2.1090 -2.9171 -1.1365 C.3 1 UNK 0.1070 54 C40 -0.3816 -4.7302 -1.6654 C.3 1 UNK -0.0361 55 H 19.6467 -1.6962 0.8800 H 1 UNK 0.2102 56 H1 8.4927 -1.8562 -2.6502 H 1 UNK 0.2099 57 H2 3.3273 -1.0577 3.1908 H 1 UNK 0.2099 58 H3 -3.5373 -0.4963 0.5582 H 1 UNK 0.2099 59 H4 -3.6632 -3.8277 -0.3175 H 1 UNK 0.2100 60 H5 17.6573 -1.3239 2.1017 H 1 UNK 0.0331 61 H6 15.2682 -0.6605 0.3787 H 1 UNK 0.0310 62 H7 14.0069 -2.8292 3.1573 H 1 UNK 0.0307 63 H8 16.8344 0.9850 2.3872 H 1 UNK 0.0268 64 H9 15.3790 1.5172 1.5739 H 1 UNK 0.0268 65 H10 16.5008 1.3203 -0.5951 H 1 UNK 0.0272 66 H11 17.4022 2.3903 0.4807 H 1 UNK 0.0272 67 H12 19.9863 0.4585 -1.3342 H 1 UNK 0.0353 68 H13 17.6061 -3.5155 0.9604 H 1 UNK 0.0269 69 H14 16.1599 -3.0296 0.1034 H 1 UNK 0.0269 70 H15 16.3076 -0.8947 -1.3062 H 1 UNK 0.0293 71 H16 17.4432 -2.0994 -1.7595 H 1 UNK 0.0293 72 H17 15.5920 -4.4123 2.0648 H 1 UNK 0.0268 73 H18 16.4157 -3.2631 3.1032 H 1 UNK 0.0268 74 H19 18.6742 -0.5550 -2.9878 H 1 UNK 0.0272 75 H20 17.3729 0.5541 -2.7714 H 1 UNK 0.0272 76 H21 13.7291 0.6017 1.7279 H 1 UNK 0.0271 77 H22 13.5420 0.2446 3.4556 H 1 UNK 0.0271 78 H23 13.3411 -3.7864 1.0597 H 1 UNK 0.0293 79 H24 14.3466 -2.6165 0.1815 H 1 UNK 0.0293 80 H25 18.9488 0.6458 2.1685 H 1 UNK 0.0236 81 H26 19.7008 1.8469 1.1462 H 1 UNK 0.0236 82 H27 20.2464 0.1878 1.0916 H 1 UNK 0.0236 83 H28 16.5322 -1.4056 3.8179 H 1 UNK 0.0235 84 H29 14.9954 -1.1160 4.5972 H 1 UNK 0.0235 85 H30 15.8887 0.2165 3.9048 H 1 UNK 0.0235 86 H31 11.5313 -0.2918 2.0537 H 1 UNK 0.0290 87 H32 12.1606 -1.6223 3.0099 H 1 UNK 0.0290 88 H33 12.6844 -1.1303 0.1019 H 1 UNK 0.0597 89 H34 17.4018 2.4912 -3.0280 H 1 UNK 0.0746 90 H35 17.0156 2.9137 -1.4248 H 1 UNK 0.0746 91 H36 21.1127 2.7153 -1.4217 H 1 UNK 0.0689 92 H37 10.6009 -1.1782 -0.6528 H 1 UNK 0.0910 93 H38 8.7841 -3.2769 0.5766 H 1 UNK 0.0340 94 H39 9.4308 -3.3249 -1.0510 H 1 UNK 0.0340 95 H40 7.0674 -2.4757 -0.9364 H 1 UNK 0.0622 96 H41 9.1639 0.5169 -0.1746 H 1 UNK 0.0621 97 H42 7.1582 -1.3010 1.1725 H 1 UNK 0.0649 98 H43 8.0757 0.5138 2.6543 H 1 UNK 0.0255 99 H44 7.6820 1.6939 1.4273 H 1 UNK 0.0255 100 H45 9.3102 1.5946 2.0535 H 1 UNK 0.0255 101 H46 5.4058 -1.4509 -0.9866 H 1 UNK 0.0910 102 H47 5.3937 -0.7129 1.7896 H 1 UNK 0.0340 103 H48 4.7734 -2.1649 1.0171 H 1 UNK 0.0340 104 H49 3.3000 0.4382 1.4300 H 1 UNK 0.0622 105 H50 3.2493 -1.1412 -1.9193 H 1 UNK 0.0621 106 H51 2.4612 -2.0219 -0.1444 H 1 UNK 0.0649 107 H52 2.0134 1.5291 -1.1979 H 1 UNK 0.0255 108 H53 1.2213 0.2672 -2.1107 H 1 UNK 0.0255 109 H54 2.6091 1.0905 -2.7809 H 1 UNK 0.0255 110 H55 0.5721 -0.9465 -1.7051 H 1 UNK 0.0910 111 H56 -1.5168 -0.2066 -1.4710 H 1 UNK 0.0340 112 H57 -1.1772 0.1113 0.2238 H 1 UNK 0.0340 113 H58 -1.8918 -2.1103 0.8355 H 1 UNK 0.0621 114 H59 -0.4867 -2.7753 -2.4971 H 1 UNK 0.0621 115 H60 -2.6237 -2.6569 -2.0378 H 1 UNK 0.0645 116 H61 -0.5309 -5.2010 -0.7162 H 1 UNK 0.0255 117 H62 0.6255 -4.8913 -1.9890 H 1 UNK 0.0255 118 H63 -1.0576 -5.1488 -2.3814 H 1 UNK 0.0255 @BOND 1 34 3 1 2 37 3 1 3 4 36 1 4 40 4 1 5 37 5 2 6 8 43 1 7 46 8 1 8 49 11 1 9 11 52 1 10 14 1 1 11 15 14 1 12 14 17 1 13 14 24 1 14 16 15 1 15 23 15 1 16 18 16 1 17 16 20 1 18 21 17 1 19 17 22 1 20 17 29 1 21 19 18 1 22 27 18 1 23 18 30 1 24 19 25 1 25 28 19 1 26 20 21 1 27 22 26 1 28 22 33 1 29 25 23 1 30 24 26 1 31 31 27 1 32 32 28 1 33 32 31 1 34 2 32 1 35 33 34 1 36 33 35 2 37 35 37 1 38 36 2 1 39 38 36 1 40 39 38 1 41 39 6 1 42 41 39 1 43 41 40 1 44 40 42 1 45 7 41 1 46 43 7 1 47 44 43 1 48 45 44 1 49 45 10 1 50 47 45 1 51 47 46 1 52 46 48 1 53 9 47 1 54 49 9 1 55 49 50 1 56 50 51 1 57 51 12 1 58 51 53 1 59 52 53 1 60 52 54 1 61 53 13 1 62 1 55 1 63 6 56 1 64 10 57 1 65 12 58 1 66 13 59 1 67 15 60 1 68 16 61 1 69 19 62 1 70 20 63 1 71 20 64 1 72 21 65 1 73 21 66 1 74 22 67 1 75 23 68 1 76 23 69 1 77 24 70 1 78 24 71 1 79 25 72 1 80 25 73 1 81 26 74 1 82 26 75 1 83 27 76 1 84 27 77 1 85 28 78 1 86 28 79 1 87 29 80 1 88 29 81 1 89 29 82 1 90 30 83 1 91 30 84 1 92 30 85 1 93 31 86 1 94 31 87 1 95 32 88 1 96 34 89 1 97 34 90 1 98 35 91 1 99 36 92 1 100 38 93 1 101 38 94 1 102 39 95 1 103 40 96 1 104 41 97 1 105 42 98 1 106 42 99 1 107 42 100 1 108 43 101 1 109 44 102 1 110 44 103 1 111 45 104 1 112 46 105 1 113 47 106 1 114 48 107 1 115 48 108 1 116 48 109 1 117 49 110 1 118 50 111 1 119 50 112 1 120 51 113 1 121 52 114 1 122 53 115 1 123 54 116 1 124 54 117 1 125 54 118 1 @MOLECULE FDBD01177 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.7136 0.5787 -2.3503 C.ar 1 UNK 0.0000 2 C1 1.8923 -0.7672 -2.6768 C.ar 1 UNK 0.0000 3 C2 1.3562 -1.7573 -1.8503 C.ar 1 UNK 0.0000 4 C3 0.6302 -1.4077 -0.7083 C.ar 1 UNK 0.0000 5 C4 0.4458 -0.0596 -0.3783 C.ar 1 UNK 0.0000 6 C5 0.9989 0.9259 -1.2012 C.ar 1 UNK 0.0000 7 C6 -0.3373 0.3625 0.8454 C.2 1 UNK 0.0000 8 O -0.8602 -0.5136 1.5848 O.co2 1 UNK -0.5000 9 O1 -0.4498 1.5925 1.0974 O.co2 1 UNK -0.5000 10 O2 0.0947 -2.4084 0.0937 O.3 1 UNK 0.0000 11 C7 4.0995 -2.2890 -0.4602 C.ar 1 UNK 0.0000 12 C8 3.4457 -2.7691 0.6768 C.ar 1 UNK 0.0000 13 C9 2.9544 -1.8714 1.6286 C.ar 1 UNK 0.0000 14 C10 3.0911 -0.4945 1.4371 C.ar 1 UNK 0.0000 15 C11 3.7030 -0.0074 0.2767 C.ar 1 UNK 0.0000 16 C12 4.2140 -0.9112 -0.6597 C.ar 1 UNK 0.0000 17 C13 3.8290 1.4741 -0.0034 C.2 1 UNK 0.0000 18 O3 3.6218 2.3031 0.9223 O.co2 1 UNK -0.5000 19 O4 4.1423 1.8390 -1.1691 O.co2 1 UNK -0.5000 20 O5 2.6115 0.3823 2.4044 O.3 1 UNK 0.0000 21 Mg 1.4495 2.6626 0.4890 Mg 1 UNK 0.0000 22 H 2.1084 1.3149 -2.9562 H 1 UNK 0.0000 23 H1 2.4183 -1.0292 -3.5252 H 1 UNK 0.0000 24 H2 1.4969 -2.7526 -2.0841 H 1 UNK 0.0000 25 H3 0.8779 1.9213 -0.9571 H 1 UNK 0.0000 26 H4 0.2218 -3.3087 -0.1329 H 1 UNK 0.0000 27 H5 4.4955 -2.9480 -1.1486 H 1 UNK 0.0000 28 H6 3.3256 -3.7849 0.8138 H 1 UNK 0.0000 29 H7 2.4881 -2.2277 2.4775 H 1 UNK 0.0000 30 H8 4.6814 -0.5561 -1.5085 H 1 UNK 0.0000 31 H9 2.2030 0.0480 3.1786 H 1 UNK 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 5 7 1 9 7 8 ar 10 7 9 ar 11 11 12 ar 12 11 16 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 14 20 1 17 15 16 ar 18 15 17 1 19 17 18 ar 20 17 19 ar 21 1 22 1 22 2 23 1 23 3 24 1 24 6 25 1 25 10 26 1 26 11 27 1 27 12 28 1 28 13 29 1 29 16 30 1 30 20 31 1 @MOLECULE FDBD01178 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2525 0.6356 0.5695 O.3 1 UNK -0.4216 2 O1 -2.4767 -1.2461 -1.8665 O.3 1 UNK -0.5059 3 O2 -0.1638 0.2074 -1.6843 O.2 1 UNK -0.2444 4 O3 2.4555 -2.7753 0.0727 O.co2 1 UNK -0.5445 5 O4 0.8589 -1.9104 1.4400 O.co2 1 UNK -0.5445 6 C 1.6140 0.6985 0.2607 C.ar 1 UNK 0.1408 7 C1 -1.9674 0.3277 -0.1292 C.ar 1 UNK 0.1007 8 C2 2.3773 -0.4472 0.3098 C.ar 1 UNK 0.0397 9 C3 -2.8761 -0.4817 -0.8111 C.ar 1 UNK 0.1308 10 C4 2.1404 1.9243 -0.0862 C.ar 1 UNK -0.0186 11 C5 -0.5673 0.3787 -0.5265 C.2 1 UNK 0.3480 12 C6 3.7341 -0.3640 -0.0030 C.ar 1 UNK -0.0494 13 C7 -2.3960 1.1037 0.9478 C.ar 1 UNK -0.0442 14 C8 3.4972 2.0075 -0.3991 C.ar 1 UNK -0.0582 15 C9 4.2941 0.8633 -0.3574 C.ar 1 UNK -0.0609 16 C10 -4.2135 -0.5149 -0.4161 C.ar 1 UNK -0.0194 17 C11 -3.7333 1.0704 1.3428 C.ar 1 UNK -0.0608 18 C12 -4.6421 0.2612 0.6608 C.ar 1 UNK -0.0583 19 C13 1.8123 -1.7387 0.6752 C.2 1 UNK 0.0752 20 H -1.5812 -1.2331 -2.1421 H 1 UNK 0.2922 21 H1 1.5420 2.7646 -0.1139 H 1 UNK 0.0654 22 H2 4.3236 -1.2105 0.0278 H 1 UNK 0.0625 23 H3 -1.7237 1.7024 1.4523 H 1 UNK 0.0627 24 H4 3.9115 2.9156 -0.6615 H 1 UNK 0.0619 25 H5 5.2979 0.9249 -0.5888 H 1 UNK 0.0618 26 H6 -4.8858 -1.1136 -0.9206 H 1 UNK 0.0654 27 H7 -4.0504 1.6444 2.1396 H 1 UNK 0.0618 28 H8 -5.6316 0.2367 0.9530 H 1 UNK 0.0619 @BOND 1 1 6 1 2 1 11 1 3 2 9 1 4 3 11 2 5 4 19 ar 6 5 19 ar 7 6 8 ar 8 6 10 ar 9 7 9 ar 10 7 11 1 11 7 13 ar 12 8 12 ar 13 8 19 1 14 9 16 ar 15 10 14 ar 16 12 15 ar 17 13 17 ar 18 14 15 ar 19 16 18 ar 20 17 18 ar 21 2 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 16 26 1 28 17 27 1 29 18 28 1 @MOLECULE FDBD01179 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6246 0.2985 -0.7574 O.3 1 UNK -0.4114 2 O1 -2.0438 -0.1126 1.4808 O.2 1 UNK -0.2258 3 N 3.0159 -0.8861 -0.0093 N.pl3 1 UNK -0.3895 4 N1 -3.7412 -0.4757 -0.0673 N.am 1 UNK -0.2732 5 C 1.8965 0.1572 -0.0464 C.ar 1 UNK 0.0187 6 C1 3.5914 -0.9381 1.4031 C.3 1 UNK -0.0147 7 C2 4.0896 -0.4902 -1.0190 C.3 1 UNK -0.0147 8 C3 2.5155 -2.2830 -0.3710 C.3 1 UNK -0.0147 9 C4 0.6612 -0.2809 -0.3889 C.ar 1 UNK 0.0006 10 C5 2.2349 1.4306 0.2678 C.ar 1 UNK -0.0417 11 C6 -0.3590 0.6697 -0.4214 C.ar 1 UNK 0.1349 12 C7 1.2146 2.3811 0.2353 C.ar 1 UNK -0.0566 13 C8 -0.0823 2.0006 -0.1093 C.ar 1 UNK -0.0191 14 C9 -2.4492 -0.1022 0.3190 C.2 1 UNK 0.4077 15 C10 -4.7061 -0.9126 0.9318 C.3 1 UNK 0.0060 16 C11 -4.2134 -0.4563 -1.4480 C.3 1 UNK 0.0060 17 H 3.9490 0.0321 1.6785 H 1 UNK 0.0413 18 H1 4.4001 -1.6381 1.4332 H 1 UNK 0.0413 19 H2 2.8286 -1.2447 2.0880 H 1 UNK 0.0413 20 H3 4.4560 0.4875 -0.7851 H 1 UNK 0.0413 21 H4 3.6700 -0.4878 -2.0033 H 1 UNK 0.0413 22 H5 4.8956 -1.1927 -0.9765 H 1 UNK 0.0413 23 H6 1.7600 -2.5825 0.3250 H 1 UNK 0.0413 24 H7 3.3307 -2.9750 -0.3323 H 1 UNK 0.0413 25 H8 2.1052 -2.2701 -1.3591 H 1 UNK 0.0413 26 H9 0.4833 -1.2719 -0.6152 H 1 UNK 0.0672 27 H10 3.2027 1.6857 0.5195 H 1 UNK 0.0636 28 H11 1.4193 3.3659 0.4662 H 1 UNK 0.0619 29 H12 -0.8372 2.7039 -0.1333 H 1 UNK 0.0654 30 H13 -4.2528 -0.8867 1.9007 H 1 UNK 0.0429 31 H14 -5.0202 -1.9115 0.7115 H 1 UNK 0.0429 32 H15 -5.5544 -0.2606 0.9174 H 1 UNK 0.0429 33 H16 -3.4255 -0.1213 -2.0897 H 1 UNK 0.0429 34 H17 -5.0476 0.2087 -1.5303 H 1 UNK 0.0429 35 H18 -4.5133 -1.4421 -1.7363 H 1 UNK 0.0429 @BOND 1 1 11 1 2 1 14 1 3 2 14 2 4 3 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 14 am 9 4 15 1 10 4 16 1 11 5 9 ar 12 5 10 ar 13 9 11 ar 14 10 12 ar 15 11 13 ar 16 12 13 ar 17 6 17 1 18 6 18 1 19 6 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 12 28 1 29 13 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBD01180 67 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7197 -1.3073 1.8382 C.3 1 UNK 0.0000 2 N 1.3804 -0.7162 1.7035 N.4 1 UNK 1.0000 3 C1 1.4115 0.6518 2.2431 C.3 1 UNK 0.0000 4 C2 0.4354 -1.5226 2.4928 C.3 1 UNK 0.0000 5 C3 0.9840 -0.7045 0.2846 C.3 1 UNK 0.0000 6 C4 -0.3694 0.0069 0.0695 C.3 1 UNK 0.0000 7 O -0.6608 0.1054 -1.3275 O.3 1 UNK 0.0000 8 C5 5.2179 1.0232 1.3458 C.ar 1 UNK 0.0000 9 C6 5.6043 -0.1494 0.6939 C.ar 1 UNK 0.0000 10 C7 4.8662 -0.6135 -0.3971 C.ar 1 UNK 0.0000 11 C8 3.7445 0.0909 -0.8433 C.ar 1 UNK 0.0000 12 C9 3.3535 1.2660 -0.1913 C.ar 1 UNK 0.0000 13 C10 4.0899 1.7208 0.9056 C.ar 1 UNK 0.0000 14 C11 2.1484 2.0691 -0.6316 C.2 1 UNK 0.0000 15 O1 1.7783 3.0383 0.0831 O.co2 1 UNK -0.5000 16 O2 1.5433 1.7612 -1.6933 O.co2 1 UNK -0.5000 17 O3 3.0266 -0.3892 -1.9316 O.3 1 UNK 0.0000 18 C12 -2.6217 -3.6456 0.9643 C.ar 1 UNK 0.0000 19 C13 -3.1497 -2.9604 -0.1314 C.ar 1 UNK 0.0000 20 C14 -2.3145 -2.5767 -1.1824 C.ar 1 UNK 0.0000 21 C15 -0.9506 -2.8770 -1.1411 C.ar 1 UNK 0.0000 22 C16 -0.4050 -3.5011 -0.0130 C.ar 1 UNK 0.0000 23 C17 -1.2480 -3.8905 1.0315 C.ar 1 UNK 0.0000 24 C18 1.0783 -3.7676 0.1201 C.2 1 UNK 0.0000 25 O4 1.8551 -3.4491 -0.8206 O.co2 1 UNK -0.5000 26 O5 1.5012 -4.3025 1.1805 O.co2 1 UNK -0.5000 27 O6 -0.1475 -2.5484 -2.2263 O.3 1 UNK 0.0000 28 Mg 1.9389 -5.7545 -1.6765 Mg 1 UNK 0.0000 29 C19 8.4017 -4.6038 0.0433 C.ar 1 UNK 0.0000 30 C20 8.7531 -5.9334 -0.2034 C.ar 1 UNK 0.0000 31 C21 7.7545 -6.9025 -0.3219 C.ar 1 UNK 0.0000 32 C22 6.4070 -6.5380 -0.2581 C.ar 1 UNK 0.0000 33 C23 6.0516 -5.2074 -0.0056 C.ar 1 UNK 0.0000 34 C24 7.0568 -4.2526 0.1770 C.ar 1 UNK 0.0000 35 C25 4.6057 -4.7694 0.0702 C.2 1 UNK 0.0000 36 O7 3.6899 -5.6140 -0.1188 O.co2 1 UNK -0.5000 37 O8 4.3533 -3.5605 0.3228 O.co2 1 UNK -0.5000 38 O9 5.4276 -7.5055 -0.4519 O.3 1 UNK 0.0000 39 H 3.0044 -1.3142 2.8696 H 1 UNK 0.0000 40 H1 3.4233 -0.7278 1.2779 H 1 UNK 0.0000 41 H2 2.7061 -2.3101 1.4652 H 1 UNK 0.0000 42 H3 1.7010 0.6226 3.2728 H 1 UNK 0.0000 43 H4 0.4394 1.0909 2.1582 H 1 UNK 0.0000 44 H5 2.1167 1.2371 1.6908 H 1 UNK 0.0000 45 H6 0.7364 -1.5213 3.5196 H 1 UNK 0.0000 46 H7 0.4292 -2.5271 2.1242 H 1 UNK 0.0000 47 H8 -0.5464 -1.1056 2.4084 H 1 UNK 0.0000 48 H9 0.9024 -1.7142 -0.0599 H 1 UNK 0.0000 49 H10 1.7306 -0.1685 -0.2633 H 1 UNK 0.0000 50 H11 -0.3228 0.9894 0.4907 H 1 UNK 0.0000 51 H12 -1.1409 -0.5600 0.5473 H 1 UNK 0.0000 52 H13 0.0350 0.6184 -1.7675 H 1 UNK 0.0000 53 H14 5.7629 1.3732 2.1492 H 1 UNK 0.0000 54 H15 6.4333 -0.6719 1.0174 H 1 UNK 0.0000 55 H16 5.1507 -1.4818 -0.8767 H 1 UNK 0.0000 56 H17 3.7978 2.5807 1.3957 H 1 UNK 0.0000 57 H18 3.2972 -1.1770 -2.3607 H 1 UNK 0.0000 58 H19 -3.2435 -3.9698 1.7214 H 1 UNK 0.0000 59 H20 -4.1568 -2.7376 -0.1645 H 1 UNK 0.0000 60 H21 -2.7056 -2.0699 -1.9919 H 1 UNK 0.0000 61 H22 -0.8524 -4.3629 1.8593 H 1 UNK 0.0000 62 H23 -0.5220 -2.1308 -2.9769 H 1 UNK 0.0000 63 H24 9.1350 -3.8824 0.1266 H 1 UNK 0.0000 64 H25 9.7461 -6.1982 -0.2976 H 1 UNK 0.0000 65 H26 8.0129 -7.8924 -0.4572 H 1 UNK 0.0000 66 H27 6.8026 -3.2805 0.4125 H 1 UNK 0.0000 67 H28 5.6734 -8.3938 -0.6204 H 1 UNK 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 8 9 ar 8 8 13 ar 9 9 10 ar 10 10 11 ar 11 11 12 ar 12 11 17 1 13 12 13 ar 14 12 14 1 15 14 15 ar 16 14 16 ar 17 18 19 ar 18 18 23 ar 19 19 20 ar 20 20 21 ar 21 21 22 ar 22 21 27 1 23 22 23 ar 24 22 24 1 25 24 25 ar 26 24 26 ar 27 29 30 ar 28 29 34 ar 29 30 31 ar 30 31 32 ar 31 32 33 ar 32 32 38 1 33 33 34 ar 34 33 35 1 35 35 36 ar 36 35 37 ar 37 1 39 1 38 1 40 1 39 1 41 1 40 3 42 1 41 3 43 1 42 3 44 1 43 4 45 1 44 4 46 1 45 4 47 1 46 5 48 1 47 5 49 1 48 6 50 1 49 6 51 1 50 7 52 1 51 8 53 1 52 9 54 1 53 10 55 1 54 13 56 1 55 17 57 1 56 18 58 1 57 19 59 1 58 20 60 1 59 23 61 1 60 27 62 1 61 29 63 1 62 30 64 1 63 31 65 1 64 34 66 1 65 38 67 1 @MOLECULE FDBD01181 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.8838 1.9389 1.8208 S.3 1 UNK -0.0857 2 O 4.2227 0.9053 -1.0162 O.3 1 UNK -0.4950 3 N -0.5839 0.2141 -0.7484 N.pl3 1 UNK -0.2978 4 N1 0.0628 -3.6722 0.9903 N.4 1 UNK 0.2311 5 C 0.1365 -2.1599 -0.9838 C.3 1 UNK 0.0124 6 C1 -0.4611 -0.9204 -1.6729 C.3 1 UNK 0.0247 7 C2 -0.6119 -2.5812 0.2953 C.3 1 UNK -0.0283 8 C3 0.2196 -3.3452 -1.9522 C.3 1 UNK -0.0561 9 C4 0.6152 0.7758 -0.2413 C.ar 1 UNK 0.0514 10 C5 -1.8885 0.7028 -0.4846 C.ar 1 UNK 0.0479 11 C6 0.6053 1.5955 0.9046 C.ar 1 UNK 0.0343 12 C7 -2.1465 1.5153 0.6372 C.ar 1 UNK 0.0341 13 C8 1.8616 0.5734 -0.8735 C.ar 1 UNK 0.0025 14 C9 -2.9761 0.4325 -1.3437 C.ar 1 UNK -0.0393 15 C10 -0.6604 -4.0295 2.2116 C.3 1 UNK -0.0433 16 C11 1.4440 -3.3051 1.3064 C.3 1 UNK -0.0433 17 C12 1.7964 2.1560 1.3991 C.ar 1 UNK -0.0427 18 C13 -3.4409 2.0034 0.8901 C.ar 1 UNK -0.0462 19 C14 3.0418 1.1367 -0.3805 C.ar 1 UNK 0.1219 20 C15 -4.2595 0.9243 -1.0904 C.ar 1 UNK -0.0599 21 C16 3.0097 1.9262 0.7588 C.ar 1 UNK -0.0188 22 C17 -4.4929 1.7077 0.0296 C.ar 1 UNK -0.0606 23 C18 5.3900 1.5055 -0.4565 C.3 1 UNK 0.0788 24 H 0.0767 -4.4839 0.3728 H 1 UNK 0.2028 25 H1 1.1219 -1.8699 -0.6841 H 1 UNK 0.0365 26 H2 0.1739 -0.6368 -2.4861 H 1 UNK 0.0472 27 H3 -1.4413 -1.1737 -2.0192 H 1 UNK 0.0472 28 H4 -0.6736 -1.7390 0.9525 H 1 UNK 0.0817 29 H5 -1.5851 -2.9229 0.0108 H 1 UNK 0.0817 30 H6 -0.7672 -3.6325 -2.2497 H 1 UNK 0.0235 31 H7 0.7000 -4.1691 -1.4671 H 1 UNK 0.0235 32 H8 0.7841 -3.0614 -2.8157 H 1 UNK 0.0235 33 H9 1.9022 -0.0080 -1.7252 H 1 UNK 0.0673 34 H10 -2.8185 -0.1456 -2.1839 H 1 UNK 0.0636 35 H11 -0.6841 -3.1874 2.8713 H 1 UNK 0.0777 36 H12 -0.1649 -4.8463 2.6935 H 1 UNK 0.0777 37 H13 -1.6609 -4.3160 1.9628 H 1 UNK 0.0777 38 H14 1.4474 -2.4538 1.9546 H 1 UNK 0.0777 39 H15 1.9656 -3.0675 0.4029 H 1 UNK 0.0777 40 H16 1.9287 -4.1257 1.7928 H 1 UNK 0.0777 41 H17 1.7701 2.7444 2.2465 H 1 UNK 0.0630 42 H18 -3.6122 2.5875 1.7235 H 1 UNK 0.0629 43 H19 -5.0333 0.7044 -1.7368 H 1 UNK 0.0618 44 H20 3.8795 2.3403 1.1290 H 1 UNK 0.0654 45 H21 -5.4401 2.0687 0.2233 H 1 UNK 0.0618 46 H22 6.2430 1.2460 -1.0480 H 1 UNK 0.0660 47 H23 5.5285 1.1514 0.5437 H 1 UNK 0.0660 48 H24 5.2738 2.5691 -0.4455 H 1 UNK 0.0660 @BOND 1 1 11 1 2 1 12 1 3 2 19 1 4 2 23 1 5 3 6 1 6 3 9 1 7 3 10 1 8 4 7 1 9 4 15 1 10 4 16 1 11 5 6 1 12 5 7 1 13 5 8 1 14 9 11 ar 15 9 13 ar 16 10 12 ar 17 10 14 ar 18 11 17 ar 19 12 18 ar 20 13 19 ar 21 14 20 ar 22 17 21 ar 23 18 22 ar 24 19 21 ar 25 20 22 ar 26 4 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 20 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 @MOLECULE FDBD01182 52 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2669 -0.9766 -0.7049 O.3 1 UNK -0.3760 2 O1 -5.5816 0.1560 0.7908 O.2 1 UNK -0.3550 3 N -6.0520 -1.1220 0.5146 N.ar 1 UNK -0.0858 4 C 2.1717 0.7469 0.2625 C.3 1 UNK -0.0289 5 C1 2.8681 -0.3556 -0.5661 C.3 1 UNK 0.0111 6 C2 0.7606 1.0790 -0.2411 C.3 1 UNK -0.0337 7 C3 -0.1147 -0.2115 -0.1815 C.3 1 UNK -0.0285 8 C4 -1.6065 0.0283 -0.6329 C.3 1 UNK -0.0035 9 C5 2.0245 -1.6391 -0.4537 C.3 1 UNK -0.0435 10 C6 4.2741 -0.3721 0.1111 C.3 1 UNK 0.1317 11 C7 0.5693 -1.4075 -0.9007 C.3 1 UNK -0.0485 12 C8 3.2121 1.8640 0.3166 C.3 1 UNK -0.0458 13 C9 0.1200 2.1918 0.5990 C.3 1 UNK -0.0459 14 C10 4.5725 1.1355 0.3339 C.3 1 UNK -0.0118 15 C11 -2.1711 1.2908 0.0859 C.2 1 UNK -0.0595 16 C12 3.0154 0.0045 -2.0736 C.3 1 UNK -0.0558 17 C13 -1.2856 2.5130 0.1103 C.3 1 UNK -0.0305 18 C14 -2.4308 -1.2852 -0.3176 C.3 1 UNK -0.0132 19 C15 -1.7143 0.2953 -2.1547 C.3 1 UNK -0.0553 20 C16 4.2890 -1.0766 1.4087 C.1 1 UNK -0.0704 21 C17 -3.4102 1.3608 0.6173 C.2 1 UNK -0.0166 22 C18 -3.8396 -1.0017 0.0427 C.ar 1 UNK 0.0195 23 C19 -4.2480 0.2319 0.4994 C.ar 1 UNK 0.1633 24 C20 -4.9910 -1.8002 0.0704 C.ar 1 UNK 0.0738 25 C21 4.3011 -1.6498 2.4635 C.1 1 UNK -0.1163 26 H 5.2860 -0.5375 -1.5696 H 1 UNK 0.2114 27 H1 1.9156 0.4645 1.2623 H 1 UNK 0.0310 28 H2 0.8256 1.4302 -1.2497 H 1 UNK 0.0307 29 H3 -0.1868 -0.4861 0.8501 H 1 UNK 0.0312 30 H4 2.0260 -1.9665 0.5650 H 1 UNK 0.0272 31 H5 2.4562 -2.3783 -1.0957 H 1 UNK 0.0272 32 H6 0.5641 -1.2179 -1.9538 H 1 UNK 0.0268 33 H7 0.0167 -2.2874 -0.6453 H 1 UNK 0.0268 34 H8 3.0881 2.4519 1.2020 H 1 UNK 0.0269 35 H9 3.1251 2.5373 -0.5104 H 1 UNK 0.0269 36 H10 0.7233 3.0727 0.5291 H 1 UNK 0.0271 37 H11 0.0570 1.8562 1.6131 H 1 UNK 0.0271 38 H12 5.1997 1.5070 -0.4494 H 1 UNK 0.0303 39 H13 5.0823 1.2940 1.2612 H 1 UNK 0.0303 40 H14 2.0495 0.0147 -2.5339 H 1 UNK 0.0236 41 H15 3.6326 -0.7245 -2.5558 H 1 UNK 0.0236 42 H16 3.4653 0.9708 -2.1672 H 1 UNK 0.0236 43 H17 -1.2235 2.9139 -0.8798 H 1 UNK 0.0310 44 H18 -1.7171 3.2192 0.7886 H 1 UNK 0.0310 45 H19 -1.9641 -1.7947 0.4994 H 1 UNK 0.0323 46 H20 -2.4375 -1.8840 -1.2044 H 1 UNK 0.0323 47 H21 -1.1655 1.1801 -2.4013 H 1 UNK 0.0238 48 H22 -2.7420 0.4270 -2.4218 H 1 UNK 0.0238 49 H23 -1.3099 -0.5367 -2.6923 H 1 UNK 0.0238 50 H24 -3.7351 2.2154 1.0959 H 1 UNK 0.0655 51 H25 -5.0158 -2.7910 -0.2173 H 1 UNK 0.0867 52 H26 4.3111 -2.1244 3.3368 H 1 UNK 0.1229 @BOND 1 1 10 1 2 2 3 ar 3 2 23 ar 4 3 24 ar 5 4 5 1 6 4 6 1 7 4 12 1 8 5 9 1 9 5 10 1 10 5 16 1 11 6 7 1 12 6 13 1 13 7 8 1 14 7 11 1 15 8 15 1 16 8 18 1 17 8 19 1 18 9 11 1 19 10 14 1 20 10 20 1 21 12 14 1 22 13 17 1 23 15 17 1 24 15 21 2 25 18 22 1 26 20 25 3 27 21 23 1 28 22 23 ar 29 22 24 ar 30 1 26 1 31 4 27 1 32 6 28 1 33 7 29 1 34 9 30 1 35 9 31 1 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 16 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 19 49 1 54 21 50 1 55 24 51 1 56 25 52 1 @MOLECULE FDBD01183 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.8028 2.9443 -0.0893 Cl 1 UNK -0.0816 2 Cl1 -4.0342 -2.3078 0.7480 Cl 1 UNK -0.0816 3 O 0.8433 -0.4642 -2.2347 O.3 1 UNK -0.3819 4 N 3.0570 -0.5347 -0.3967 N.4 1 UNK 0.2328 5 N1 -4.6173 0.6553 0.6806 N.pl3 1 UNK -0.3557 6 C 4.0623 0.1180 0.4485 C.3 1 UNK -0.0203 7 C1 1.7173 -0.1464 0.0104 C.3 1 UNK -0.0023 8 C2 0.6611 -0.8291 -0.8673 C.3 1 UNK 0.1198 9 C3 5.4541 -0.3134 -0.0259 C.3 1 UNK -0.0193 10 C4 3.9062 1.6360 0.3085 C.3 1 UNK -0.0193 11 C5 3.8496 -0.3012 1.9078 C.3 1 UNK -0.0193 12 C6 -0.7404 -0.4349 -0.4555 C.ar 1 UNK -0.0112 13 C7 -1.6390 -1.4209 -0.0867 C.ar 1 UNK -0.0357 14 C8 -1.0941 0.9034 -0.4572 C.ar 1 UNK -0.0357 15 C9 -2.3865 1.2669 -0.0785 C.ar 1 UNK 0.0633 16 C10 -2.9315 -1.0575 0.2920 C.ar 1 UNK 0.0633 17 C11 -3.3052 0.2863 0.2961 C.ar 1 UNK 0.0617 18 H 1.7380 -0.7093 -2.5183 H 1 UNK 0.2105 19 H1 3.1532 -1.5466 -0.3116 H 1 UNK 0.2020 20 H2 3.2034 -0.2467 -1.3642 H 1 UNK 0.2020 21 H3 -4.8810 1.6038 0.6835 H 1 UNK 0.1424 22 H4 -5.2657 -0.0367 0.9450 H 1 UNK 0.1424 23 H5 1.6167 0.9149 -0.0814 H 1 UNK 0.0843 24 H6 1.5666 -0.4488 1.0256 H 1 UNK 0.0843 25 H7 0.7818 -1.8849 -0.7423 H 1 UNK 0.0698 26 H8 5.5917 -0.0161 -1.0445 H 1 UNK 0.0287 27 H9 5.5432 -1.3770 0.0504 H 1 UNK 0.0287 28 H10 6.1992 0.1517 0.5852 H 1 UNK 0.0287 29 H11 4.0565 1.9173 -0.7129 H 1 UNK 0.0287 30 H12 4.6305 2.1273 0.9241 H 1 UNK 0.0287 31 H13 2.9226 1.9233 0.6165 H 1 UNK 0.0287 32 H14 3.9608 -1.3619 1.9940 H 1 UNK 0.0287 33 H15 2.8659 -0.0191 2.2202 H 1 UNK 0.0287 34 H16 4.5737 0.1849 2.5277 H 1 UNK 0.0287 35 H17 -1.3561 -2.4134 -0.0918 H 1 UNK 0.0636 36 H18 -0.4096 1.6239 -0.7354 H 1 UNK 0.0636 @BOND 1 1 15 1 2 2 16 1 3 3 8 1 4 4 6 1 5 4 7 1 6 5 17 1 7 6 9 1 8 6 10 1 9 6 11 1 10 7 8 1 11 8 12 1 12 12 13 ar 13 12 14 ar 14 13 16 ar 15 14 15 ar 16 15 17 ar 17 16 17 ar 18 3 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 11 33 1 34 11 34 1 35 13 35 1 36 14 36 1 @MOLECULE FDBD01184 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4307 1.0571 2.5096 O.3 1 UNK -0.3819 2 O1 -0.7854 -2.6944 0.8853 O.3 1 UNK -0.4113 3 O2 -2.9963 1.5339 0.7414 O.3 1 UNK -0.4113 4 O3 -0.5457 -2.5992 -1.4142 O.2 1 UNK -0.2258 5 O4 -2.7165 1.5522 -1.5554 O.2 1 UNK -0.2258 6 N 4.1254 1.6991 0.2737 N.4 1 UNK 0.2328 7 N1 -0.7375 -4.6774 -0.3876 N.am 1 UNK -0.2732 8 N2 -4.5600 2.6330 -0.6375 N.am 1 UNK -0.2732 9 C 5.0463 1.3257 -0.8049 C.3 1 UNK -0.0203 10 C1 2.8517 1.0177 0.1167 C.3 1 UNK -0.0023 11 C2 1.8825 1.4072 1.2395 C.3 1 UNK 0.1199 12 C3 4.4374 1.7242 -2.1544 C.3 1 UNK -0.0193 13 C4 5.2686 -0.1895 -0.7542 C.3 1 UNK -0.0193 14 C5 6.3742 2.0595 -0.5893 C.3 1 UNK -0.0193 15 C6 0.5504 0.7056 1.0899 C.ar 1 UNK -0.0071 16 C7 -0.6231 1.4521 0.9842 C.ar 1 UNK -0.0131 17 C8 0.4960 -0.6878 1.0565 C.ar 1 UNK -0.0131 18 C9 -0.7319 -1.3346 0.9171 C.ar 1 UNK 0.1371 19 C10 -1.8510 0.8054 0.8449 C.ar 1 UNK 0.1371 20 C11 -1.9054 -0.5880 0.8113 C.ar 1 UNK 0.0233 21 C12 -0.6783 -3.2793 -0.3973 C.2 1 UNK 0.4077 22 C13 -3.3789 1.8854 -0.5735 C.2 1 UNK 0.4077 23 C14 -0.6408 -5.4225 -1.6347 C.3 1 UNK 0.0060 24 C15 -0.8914 -5.4751 0.8246 C.3 1 UNK 0.0060 25 C16 -5.0809 3.0694 -1.9251 C.3 1 UNK 0.0060 26 C17 -5.3403 3.0201 0.5333 C.3 1 UNK 0.0060 27 H 3.2870 1.4980 2.6248 H 1 UNK 0.2105 28 H1 3.9716 2.7072 0.2494 H 1 UNK 0.2020 29 H2 4.5365 1.4266 1.1665 H 1 UNK 0.2020 30 H3 3.0139 -0.0396 0.1446 H 1 UNK 0.0843 31 H4 2.4230 1.3046 -0.8207 H 1 UNK 0.0843 32 H5 1.7335 2.4648 1.1747 H 1 UNK 0.0698 33 H6 3.5115 1.2066 -2.2947 H 1 UNK 0.0287 34 H7 5.1140 1.4645 -2.9416 H 1 UNK 0.0287 35 H8 4.2618 2.7796 -2.1687 H 1 UNK 0.0287 36 H9 4.3362 -0.6920 -0.9057 H 1 UNK 0.0287 37 H10 5.6683 -0.4596 0.2009 H 1 UNK 0.0287 38 H11 5.9566 -0.4750 -1.5224 H 1 UNK 0.0287 39 H12 6.2081 3.1159 -0.6265 H 1 UNK 0.0287 40 H13 7.0650 1.7798 -1.3571 H 1 UNK 0.0287 41 H14 6.7767 1.7952 0.3662 H 1 UNK 0.0287 42 H15 -0.5828 2.4830 1.0091 H 1 UNK 0.0658 43 H16 1.3642 -1.2401 1.1349 H 1 UNK 0.0658 44 H17 -2.8139 -1.0666 0.7082 H 1 UNK 0.0691 45 H18 -0.5314 -4.7392 -2.4508 H 1 UNK 0.0429 46 H19 -1.5285 -6.0037 -1.7727 H 1 UNK 0.0429 47 H20 0.2086 -6.0721 -1.5971 H 1 UNK 0.0429 48 H21 -0.9516 -4.8263 1.6733 H 1 UNK 0.0429 49 H22 -0.0492 -6.1262 0.9325 H 1 UNK 0.0429 50 H23 -1.7863 -6.0578 0.7569 H 1 UNK 0.0429 51 H24 -4.4320 2.7309 -2.7056 H 1 UNK 0.0429 52 H25 -5.1349 4.1379 -1.9444 H 1 UNK 0.0429 53 H26 -6.0587 2.6602 -2.0715 H 1 UNK 0.0429 54 H27 -4.8660 2.6476 1.4171 H 1 UNK 0.0429 55 H28 -6.3254 2.6094 0.4571 H 1 UNK 0.0429 56 H29 -5.4016 4.0871 0.5842 H 1 UNK 0.0429 @BOND 1 1 11 1 2 2 18 1 3 2 21 1 4 3 19 1 5 3 22 1 6 4 21 2 7 5 22 2 8 6 9 1 9 6 10 1 10 7 21 am 11 7 23 1 12 7 24 1 13 8 22 am 14 8 25 1 15 8 26 1 16 9 12 1 17 9 13 1 18 9 14 1 19 10 11 1 20 11 15 1 21 15 16 ar 22 15 17 ar 23 16 19 ar 24 17 18 ar 25 18 20 ar 26 19 20 ar 27 1 27 1 28 6 28 1 29 6 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 13 38 1 39 14 39 1 40 14 40 1 41 14 41 1 42 16 42 1 43 17 43 1 44 20 44 1 45 23 45 1 46 23 46 1 47 23 47 1 48 24 48 1 49 24 49 1 50 24 50 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 @MOLECULE FDBD01185 48 52 0 0 0 SMALL USER_CHARGES @ATOM 1 S 6.7306 4.6284 -0.4875 S.2 1 UNK -0.0978 2 S1 8.5525 -0.5760 -0.6541 S.2 1 UNK -0.0978 3 O -0.3161 1.3514 1.3255 O.3 1 UNK -0.3566 4 O1 4.5817 1.2424 -0.7774 O.3 1 UNK -0.4584 5 O2 5.2489 2.1866 1.1637 O.2 1 UNK -0.2467 6 O3 6.9037 1.5671 -1.9014 O.3 1 UNK -0.3690 7 N 0.5650 2.1640 -1.0189 N.4 1 UNK 0.2473 8 C 0.8298 0.7348 -0.7666 C.3 1 UNK 0.0137 9 C1 1.2423 2.8242 0.1131 C.3 1 UNK 0.0137 10 C2 0.6619 0.5217 0.7560 C.3 1 UNK 0.1332 11 C3 0.9469 1.9619 1.3625 C.3 1 UNK 0.1332 12 C4 2.3097 0.4455 -1.1110 C.3 1 UNK 0.0303 13 C5 2.7677 2.7672 -0.1339 C.3 1 UNK 0.0303 14 C6 3.2547 1.3002 -0.2346 C.3 1 UNK 0.1136 15 C7 1.0542 2.6205 -2.3324 C.3 1 UNK -0.0408 16 C8 -0.8796 2.4482 -1.0162 C.3 1 UNK -0.0408 17 C9 5.5021 1.7546 0.0491 C.2 1 UNK 0.3498 18 C10 6.9094 1.7711 -0.4846 C.3 1 UNK 0.2256 19 C11 7.5477 3.1336 -0.2167 C.ar 1 UNK 0.0370 20 C12 7.7043 0.6578 0.1968 C.ar 1 UNK 0.0370 21 C13 8.8448 3.3112 0.2716 C.ar 1 UNK -0.0479 22 C14 7.8209 0.5324 1.5835 C.ar 1 UNK -0.0479 23 C15 9.1364 4.6769 0.4142 C.ar 1 UNK -0.0544 24 C16 8.6101 -0.5802 1.9147 C.ar 1 UNK -0.0544 25 C17 8.0684 5.4980 0.0345 C.ar 1 UNK -0.0240 26 C18 9.0695 -1.2679 0.7856 C.ar 1 UNK -0.0240 27 H 6.3980 2.2764 -2.3282 H 1 UNK 0.2117 28 H1 0.1796 0.1087 -1.3411 H 1 UNK 0.0880 29 H2 0.9156 3.8365 0.2290 H 1 UNK 0.0880 30 H3 0.9197 -0.5093 0.8801 H 1 UNK 0.0681 31 H4 1.5068 2.4561 2.1288 H 1 UNK 0.0681 32 H5 2.4818 0.6770 -2.1414 H 1 UNK 0.0357 33 H6 2.5097 -0.5887 -0.9232 H 1 UNK 0.0357 34 H7 3.2725 3.2494 0.6770 H 1 UNK 0.0357 35 H8 2.9844 3.2644 -1.0563 H 1 UNK 0.0357 36 H9 3.2554 0.9008 0.7580 H 1 UNK 0.0738 37 H10 0.5259 2.1066 -3.1081 H 1 UNK 0.0778 38 H11 2.1005 2.4125 -2.4153 H 1 UNK 0.0778 39 H12 0.8913 3.6738 -2.4273 H 1 UNK 0.0778 40 H13 -1.3413 1.9568 -1.8470 H 1 UNK 0.0778 41 H14 -1.0356 3.5039 -1.0946 H 1 UNK 0.0778 42 H15 -1.3118 2.0905 -0.1051 H 1 UNK 0.0778 43 H16 9.4980 2.5445 0.4963 H 1 UNK 0.0627 44 H17 7.3868 1.1697 2.2694 H 1 UNK 0.0627 45 H18 10.0395 5.0362 0.7611 H 1 UNK 0.0623 46 H19 8.8276 -0.8602 2.8839 H 1 UNK 0.0623 47 H20 8.1000 6.5289 0.0715 H 1 UNK 0.0693 48 H21 9.6630 -2.1108 0.8330 H 1 UNK 0.0693 @BOND 1 19 1 ar 2 1 25 ar 3 20 2 ar 4 2 26 ar 5 4 14 1 6 17 4 1 7 17 5 2 8 18 6 1 9 7 15 1 10 7 16 1 11 8 7 1 12 8 10 1 13 12 8 1 14 9 7 1 15 9 11 1 16 13 9 1 17 10 3 1 18 11 10 1 19 11 3 1 20 14 12 1 21 14 13 1 22 18 17 1 23 18 19 1 24 18 20 1 25 19 21 ar 26 20 22 ar 27 21 23 ar 28 22 24 ar 29 23 25 ar 30 24 26 ar 31 6 27 1 32 8 28 1 33 9 29 1 34 10 30 1 35 11 31 1 36 12 32 1 37 12 33 1 38 13 34 1 39 13 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 16 41 1 46 16 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 26 48 1 @MOLECULE FDBD01186 83 88 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6181 -0.9839 0.0617 O.3 1 UNK -0.3338 2 O1 1.5807 -2.3726 1.9506 O.3 1 UNK -0.3445 3 O2 -1.5294 3.1989 0.2515 O.3 1 UNK -0.3914 4 O3 3.4964 0.4367 2.3038 O.2 1 UNK -0.2906 5 O4 4.5226 1.6327 0.0417 O.3 1 UNK -0.4567 6 O5 -7.1054 0.0497 -2.5889 O.2 1 UNK -0.2879 7 O6 4.2568 3.1259 -1.6960 O.2 1 UNK -0.2505 8 C 0.2136 0.7753 1.0828 C.3 1 UNK 0.0121 9 C1 -0.8888 -0.2761 1.3441 C.3 1 UNK -0.0268 10 C2 -2.3026 0.3198 1.3804 C.3 1 UNK -0.0310 11 C3 1.4653 -0.1311 1.1926 C.3 1 UNK 0.1648 12 C4 -2.6055 0.9857 -0.0090 C.3 1 UNK 0.0007 13 C5 1.1579 -1.0749 2.3602 C.3 1 UNK 0.0985 14 C6 -0.3719 -1.0428 2.5634 C.3 1 UNK -0.0196 15 C7 -0.0535 1.3837 -0.3066 C.3 1 UNK -0.0177 16 C8 -1.4755 1.9679 -0.4551 C.3 1 UNK 0.0600 17 C9 -4.0848 1.5347 -0.0924 C.3 1 UNK 0.0131 18 C10 -3.3366 -0.7725 1.7099 C.3 1 UNK -0.0458 19 C11 0.2801 1.8818 2.1704 C.3 1 UNK -0.0561 20 C12 1.9660 -2.2653 0.5822 C.3 1 UNK 0.1638 21 C13 2.7670 0.6033 1.3275 C.2 1 UNK 0.2051 22 C14 -4.7692 -0.2605 1.6266 C.3 1 UNK -0.0302 23 C15 -5.0187 0.3784 0.2844 C.2 1 UNK -0.0559 24 C16 -4.3790 2.7129 0.8640 C.3 1 UNK -0.0520 25 C17 1.2765 -3.3556 -0.2361 C.3 1 UNK 0.0102 26 C18 -4.3746 2.0400 -1.4978 C.2 1 UNK -0.0701 27 C19 3.1221 1.5506 0.2013 C.3 1 UNK 0.1532 28 C20 -5.9828 -0.0946 -0.5210 C.2 1 UNK -0.0149 29 C21 1.6960 -3.2739 -1.7101 C.3 1 UNK -0.0456 30 C22 1.5830 -4.7434 0.3430 C.3 1 UNK -0.0456 31 C23 -5.3318 1.5726 -2.3050 C.2 1 UNK -0.0180 32 C24 -6.2135 0.4766 -1.8636 C.2 1 UNK 0.1787 33 C25 1.0605 -4.3875 -2.5395 C.3 1 UNK -0.0526 34 C26 0.9479 -5.8545 -0.4899 C.3 1 UNK -0.0526 35 C27 1.3600 -5.7648 -1.9559 C.3 1 UNK -0.0530 36 C28 4.9732 2.4657 -0.9549 C.2 1 UNK 0.3101 37 C29 6.4905 2.4398 -1.0125 C.3 1 UNK 0.0508 38 C30 6.9510 1.3284 -1.9482 C.3 1 UNK -0.0525 39 C31 7.0384 3.7927 -1.4594 C.3 1 UNK -0.0525 40 H -2.4173 3.5806 0.1687 H 1 UNK 0.2098 41 H1 -1.0478 -0.9712 0.5463 H 1 UNK 0.0311 42 H2 -2.3653 1.0635 2.1471 H 1 UNK 0.0308 43 H3 -2.5780 0.2255 -0.7615 H 1 UNK 0.0340 44 H4 1.6482 -0.8028 3.2715 H 1 UNK 0.0630 45 H5 -0.7736 -2.0342 2.5881 H 1 UNK 0.0294 46 H6 -0.6559 -0.5866 3.4887 H 1 UNK 0.0294 47 H7 0.0780 0.6188 -1.0432 H 1 UNK 0.0297 48 H8 0.6360 2.1916 -0.4365 H 1 UNK 0.0297 49 H9 -1.6641 2.1339 -1.4952 H 1 UNK 0.0596 50 H10 -3.1561 -1.1282 2.7027 H 1 UNK 0.0271 51 H11 -3.2270 -1.5540 0.9873 H 1 UNK 0.0271 52 H12 0.4662 1.4338 3.1241 H 1 UNK 0.0236 53 H13 -0.6503 2.4095 2.1997 H 1 UNK 0.0236 54 H14 1.0702 2.5645 1.9368 H 1 UNK 0.0236 55 H15 3.0272 -2.3857 0.5171 H 1 UNK 0.0913 56 H16 -4.9308 0.4635 2.3977 H 1 UNK 0.0310 57 H17 -5.4411 -1.0840 1.7506 H 1 UNK 0.0310 58 H18 -4.1901 2.4094 1.8725 H 1 UNK 0.0241 59 H19 -5.4036 3.0050 0.7654 H 1 UNK 0.0241 60 H20 -3.7469 3.5399 0.6161 H 1 UNK 0.0241 61 H21 0.2195 -3.1985 -0.1818 H 1 UNK 0.0350 62 H22 -3.7839 2.8061 -1.8572 H 1 UNK 0.0582 63 H23 2.6851 1.1946 -0.7082 H 1 UNK 0.0779 64 H24 2.7450 2.5236 0.4381 H 1 UNK 0.0779 65 H25 -6.5756 -0.8740 -0.1952 H 1 UNK 0.0655 66 H26 2.7608 -3.3589 -1.7730 H 1 UNK 0.0270 67 H27 1.3631 -2.3350 -2.1006 H 1 UNK 0.0270 68 H28 1.1998 -4.7954 1.3407 H 1 UNK 0.0270 69 H29 2.6438 -4.8829 0.3325 H 1 UNK 0.0270 70 H30 -5.4546 1.9820 -3.2443 H 1 UNK 0.0653 71 H31 1.4469 -4.3415 -3.5363 H 1 UNK 0.0265 72 H32 0.0000 -4.2453 -2.5331 H 1 UNK 0.0265 73 H33 -0.1169 -5.7728 -0.4232 H 1 UNK 0.0265 74 H34 1.2846 -6.7945 -0.1052 H 1 UNK 0.0265 75 H35 2.4102 -5.9541 -2.0337 H 1 UNK 0.0265 76 H36 0.7993 -6.4910 -2.5065 H 1 UNK 0.0265 77 H37 6.8719 2.2434 -0.0323 H 1 UNK 0.0408 78 H38 6.5758 1.5131 -2.9331 H 1 UNK 0.0237 79 H39 6.5801 0.3887 -1.5956 H 1 UNK 0.0237 80 H40 8.0204 1.3031 -1.9728 H 1 UNK 0.0237 81 H41 6.6740 4.0189 -2.4397 H 1 UNK 0.0237 82 H42 8.1077 3.7566 -1.4759 H 1 UNK 0.0237 83 H43 6.7176 4.5508 -0.7759 H 1 UNK 0.0237 @BOND 1 1 11 1 2 1 20 1 3 2 13 1 4 2 20 1 5 3 16 1 6 4 21 2 7 5 27 1 8 5 36 1 9 6 32 2 10 7 36 2 11 8 9 1 12 8 11 1 13 8 15 1 14 8 19 1 15 9 10 1 16 9 14 1 17 10 12 1 18 10 18 1 19 11 13 1 20 11 21 1 21 12 16 1 22 12 17 1 23 13 14 1 24 15 16 1 25 17 23 1 26 17 24 1 27 17 26 1 28 18 22 1 29 20 25 1 30 21 27 1 31 22 23 1 32 23 28 2 33 25 29 1 34 25 30 1 35 26 31 2 36 28 32 1 37 29 33 1 38 30 34 1 39 31 32 1 40 33 35 1 41 34 35 1 42 36 37 1 43 37 38 1 44 37 39 1 45 3 40 1 46 9 41 1 47 10 42 1 48 12 43 1 49 13 44 1 50 14 45 1 51 14 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 18 50 1 56 18 51 1 57 19 52 1 58 19 53 1 59 19 54 1 60 20 55 1 61 22 56 1 62 22 57 1 63 24 58 1 64 24 59 1 65 24 60 1 66 25 61 1 67 26 62 1 68 27 63 1 69 27 64 1 70 28 65 1 71 29 66 1 72 29 67 1 73 30 68 1 74 30 69 1 75 31 70 1 76 33 71 1 77 33 72 1 78 34 73 1 79 34 74 1 80 35 75 1 81 35 76 1 82 37 77 1 83 38 78 1 84 38 79 1 85 38 80 1 86 39 81 1 87 39 82 1 88 39 83 1 @MOLECULE FDBD01187 59 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1213 -3.0231 -0.5820 O.3 1 UNK -0.4920 2 O1 -3.8194 1.0659 -0.0408 O.2 1 UNK -0.2022 3 O2 -7.7040 2.2080 0.3892 O.3 1 UNK -0.8283 4 O3 -3.0729 -3.9098 0.1661 O.2 1 UNK -0.2698 5 N -3.0430 -1.5639 0.0192 N.am 1 UNK -0.2741 6 N1 -3.1028 4.6245 -0.3466 N.ar 1 UNK -0.5564 7 N2 -1.8105 2.7658 -0.3999 N.ar 1 UNK -0.1463 8 N3 -1.7980 4.8715 -0.5290 N.ar 1 UNK -0.3595 9 N4 -0.9946 3.7995 -0.5668 N.ar 1 UNK -0.0876 10 C 6.0032 -0.6455 -0.1359 C.3 1 UNK -0.0460 11 C1 5.2144 -1.9528 -0.1025 C.3 1 UNK -0.0183 12 C2 7.4010 -0.8255 0.4604 C.3 1 UNK -0.0276 13 C3 3.8074 -1.7742 -0.6546 C.3 1 UNK 0.0896 14 C4 8.2010 0.4506 0.4000 C.ar 1 UNK -0.0474 15 C5 -4.7943 0.1188 0.1431 C.ar 1 UNK 0.3834 16 C6 8.9942 0.7246 -0.7143 C.ar 1 UNK -0.0586 17 C7 8.1485 1.3574 1.4585 C.ar 1 UNK -0.0586 18 C8 -4.3877 -1.2155 0.1721 C.ar 1 UNK 0.1396 19 C9 -6.1412 0.4392 0.2973 C.ar 1 UNK 0.0683 20 C10 1.7690 -2.9794 -0.4341 C.ar 1 UNK 0.1205 21 C11 -1.0031 -2.8918 -0.1346 C.ar 1 UNK 0.0373 22 C12 -5.3328 -2.2252 0.3560 C.ar 1 UNK -0.0312 23 C13 -7.0911 -0.5684 0.4815 C.ar 1 UNK -0.0465 24 C14 9.7349 1.9052 -0.7699 C.ar 1 UNK -0.0615 25 C15 8.8891 2.5382 1.4028 C.ar 1 UNK -0.0615 26 C16 -6.5405 1.8531 0.2618 C.ar 1 UNK -0.1155 27 C17 1.1081 -4.0037 0.2439 C.ar 1 UNK -0.0192 28 C18 1.0440 -1.9113 -0.9623 C.ar 1 UNK -0.0192 29 C19 -2.4804 -2.8456 0.0245 C.2 1 UNK 0.2485 30 C20 -0.2779 -3.9599 0.3936 C.ar 1 UNK -0.0462 31 C21 -0.3421 -1.8675 -0.8126 C.ar 1 UNK -0.0462 32 C22 -6.6816 -1.9020 0.5103 C.ar 1 UNK -0.0589 33 C23 -4.1855 2.4071 -0.0742 C.ar 1 UNK 0.3619 34 C24 9.6822 2.8120 0.2886 C.ar 1 UNK -0.0617 35 C25 -5.4533 2.8318 0.0625 C.ar 1 UNK 0.0308 36 C26 -3.0616 3.2918 -0.2714 C.ar 1 UNK 0.1005 37 H -2.4147 -0.8167 -0.1077 H 1 UNK 0.1554 38 H1 -1.4501 5.7870 -0.6293 H 1 UNK 0.1651 39 H2 5.4758 0.0946 0.4289 H 1 UNK 0.0269 40 H3 6.1075 -0.3394 -1.1559 H 1 UNK 0.0269 41 H4 5.1493 -2.2930 0.9099 H 1 UNK 0.0298 42 H5 5.7251 -2.6668 -0.7142 H 1 UNK 0.0298 43 H6 7.9173 -1.5848 -0.0889 H 1 UNK 0.0313 44 H7 7.2922 -1.1029 1.4881 H 1 UNK 0.0313 45 H8 3.2842 -1.0426 -0.0751 H 1 UNK 0.0696 46 H9 3.8557 -1.4453 -1.6717 H 1 UNK 0.0696 47 H10 9.0330 0.0538 -1.4976 H 1 UNK 0.0620 48 H11 7.5617 1.1548 2.2829 H 1 UNK 0.0620 49 H12 -5.0339 -3.2127 0.3780 H 1 UNK 0.0639 50 H13 -8.0883 -0.3282 0.5954 H 1 UNK 0.0626 51 H14 10.3219 2.1078 -1.5942 H 1 UNK 0.0618 52 H15 8.8502 3.2092 2.1860 H 1 UNK 0.0618 53 H16 1.6446 -4.7939 0.6347 H 1 UNK 0.0654 54 H17 1.5331 -1.1535 -1.4638 H 1 UNK 0.0654 55 H18 -0.7669 -4.7177 0.8952 H 1 UNK 0.0626 56 H19 -0.8786 -1.0773 -1.2034 H 1 UNK 0.0626 57 H20 -7.3781 -2.6514 0.6461 H 1 UNK 0.0618 58 H21 10.2301 3.6856 0.2474 H 1 UNK 0.0618 59 H22 -5.6666 3.8409 0.0282 H 1 UNK 0.0701 @BOND 1 1 13 1 2 1 20 1 3 2 15 ar 4 2 33 ar 5 3 26 0 6 4 29 2 7 5 18 1 8 5 29 am 9 6 8 ar 10 6 36 ar 11 7 9 ar 12 7 36 ar 13 8 9 ar 14 10 11 1 15 10 12 1 16 11 13 1 17 12 14 1 18 14 16 ar 19 14 17 ar 20 15 18 ar 21 15 19 ar 22 16 24 ar 23 17 25 ar 24 18 22 ar 25 19 23 ar 26 19 26 ar 27 20 27 ar 28 20 28 ar 29 21 29 1 30 21 30 ar 31 21 31 ar 32 22 32 ar 33 23 32 ar 34 24 34 ar 35 25 34 ar 36 26 35 ar 37 27 30 ar 38 28 31 ar 39 33 35 ar 40 33 36 1 41 5 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 16 47 1 52 17 48 1 53 22 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 27 53 1 58 28 54 1 59 30 55 1 60 31 56 1 61 32 57 1 62 34 58 1 63 35 59 1 @MOLECULE FDBD01188 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0169 2.5593 0.0007 O.2 1 UNK -0.2066 2 O1 -3.2233 0.7239 0.0003 O.2 1 UNK -0.1526 3 N 2.0485 -0.2897 -0.0002 N.4 1 UNK -0.1700 4 N1 -1.4263 -0.7738 -0.0001 N.am 1 UNK -0.0525 5 N2 -1.0941 1.6022 -0.0002 N.am 1 UNK -0.0431 6 N3 0.6813 -2.0534 0.0002 N.4 1 UNK -0.2495 7 C 0.7793 0.2110 0.0000 C.3 1 UNK 0.4136 8 C1 -0.0389 -0.8897 0.0003 C.3 1 UNK 0.3717 9 C2 0.3079 1.5577 -0.0005 C.2 1 UNK 0.4940 10 C3 -2.0066 0.5172 -0.0004 C.2 1 UNK 0.6661 11 C4 1.9378 -1.6570 0.0000 C.3 1 UNK 0.2507 12 C5 -2.2674 -1.9623 0.0000 C.3 1 UNK 0.1458 13 C6 3.2847 0.4546 -0.0001 C.3 1 UNK 0.1430 14 H -1.4955 2.5012 0.0002 H 1 UNK 0.4577 15 H1 0.3386 -2.9763 0.0003 H 1 UNK 0.1767 16 H2 2.7448 -2.3003 -0.0000 H 1 UNK 0.1600 17 H3 -1.6500 -2.8362 0.0002 H 1 UNK 0.0990 18 H4 -2.8851 -1.9622 -0.8737 H 1 UNK 0.0990 19 H5 -2.8853 -1.9619 0.8736 H 1 UNK 0.0990 20 H6 3.0699 1.5028 -0.0003 H 1 UNK 0.0994 21 H7 3.8506 0.2063 -0.8736 H 1 UNK 0.0994 22 H8 3.8503 0.2066 0.8737 H 1 UNK 0.0994 @BOND 1 1 9 2 2 2 10 2 3 3 7 1 4 3 11 1 5 3 13 1 6 4 8 1 7 4 10 am 8 4 12 1 9 5 9 am 10 5 10 am 11 6 8 1 12 6 11 1 13 7 8 1 14 7 9 1 15 5 14 1 16 6 15 1 17 11 16 1 18 12 17 1 19 12 18 1 20 12 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBD01189 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.6787 0.5559 -1.8131 S.3 1 UNK -0.1310 2 S1 4.0175 -3.3202 0.9038 S.2 1 UNK -0.0604 3 O 0.4662 1.3076 2.6313 O.2 1 UNK -0.2731 4 O1 -1.8755 -1.2293 2.7547 O.co2 1 UNK -0.5433 5 O2 -3.2148 0.6124 2.9744 O.co2 1 UNK -0.5433 6 O3 3.3960 1.8233 1.4181 O.2 1 UNK -0.2683 7 O4 4.6623 2.3569 -1.3682 O.2 1 UNK -0.3964 8 N -5.2799 -0.2863 -0.5523 N.4 1 UNK 0.2442 9 N1 -0.9642 1.0462 0.7777 N.am 1 UNK -0.2532 10 N2 1.8930 1.2956 -0.3060 N.am 1 UNK -0.2963 11 N3 4.9368 0.9922 -1.2032 N.2 1 UNK -0.0779 12 N4 5.2740 -1.7238 -0.6946 N.ar 1 UNK -0.2233 13 N5 6.0295 -3.9642 -0.7113 N.pl3 1 UNK -0.3375 14 C -6.5715 -0.9733 -0.0634 C.3 1 UNK -0.0298 15 C1 -5.3011 -0.3995 -2.0905 C.3 1 UNK -0.0298 16 C2 -4.0546 -0.9886 0.0125 C.3 1 UNK -0.0055 17 C3 -7.0833 -1.7321 -1.2718 C.3 1 UNK -0.0076 18 C4 -6.7175 -0.8239 -2.4250 C.3 1 UNK -0.0076 19 C5 -5.2628 1.1730 -0.1239 C.3 1 UNK -0.0410 20 C6 -2.8057 -0.1449 -0.0938 C.2 1 UNK 0.0078 21 C7 -0.6498 1.7454 -0.4530 C.3 1 UNK 0.1041 22 C8 0.7297 2.0361 0.1802 C.3 1 UNK 0.1286 23 C9 -2.0628 0.2698 0.9583 C.2 1 UNK 0.0649 24 C10 -2.4344 0.1291 -1.5489 C.3 1 UNK 0.0237 25 C11 0.1153 1.4442 1.4828 C.2 1 UNK 0.2438 26 C12 -2.4216 -0.1603 2.3762 C.2 1 UNK 0.0861 27 C13 3.1007 1.2721 0.3701 C.2 1 UNK 0.2684 28 C14 4.1498 0.4447 -0.3266 C.2 1 UNK 0.1897 29 C15 4.3050 -0.9857 -0.0434 C.ar 1 UNK 0.1067 30 C16 3.5258 -1.6778 0.8599 C.ar 1 UNK 0.0067 31 C17 5.2146 -2.9679 -0.2741 C.ar 1 UNK 0.1562 32 C18 5.5618 2.8733 -2.3370 C.3 1 UNK 0.1072 33 H 1.8141 0.7931 -1.1489 H 1 UNK 0.1499 34 H1 5.9292 -4.8754 -0.3523 H 1 UNK 0.1442 35 H2 6.7200 -3.7746 -1.3869 H 1 UNK 0.1442 36 H3 -7.2880 -0.2460 0.2570 H 1 UNK 0.0815 37 H4 -6.3968 -1.6155 0.7744 H 1 UNK 0.0815 38 H5 -4.5982 -1.1338 -2.4246 H 1 UNK 0.0815 39 H6 -5.0299 0.5188 -2.5680 H 1 UNK 0.0815 40 H7 -3.9010 -1.8991 -0.5281 H 1 UNK 0.0865 41 H8 -4.2351 -1.1741 1.0507 H 1 UNK 0.0865 42 H9 -8.1423 -1.8749 -1.2159 H 1 UNK 0.0319 43 H10 -6.6670 -2.7138 -1.3602 H 1 UNK 0.0319 44 H11 -6.7511 -1.3514 -3.3553 H 1 UNK 0.0319 45 H12 -7.3884 0.0016 -2.5402 H 1 UNK 0.0319 46 H13 -6.1234 1.6709 -0.5193 H 1 UNK 0.0778 47 H14 -4.3765 1.6434 -0.4955 H 1 UNK 0.0778 48 H15 -5.2764 1.2313 0.9444 H 1 UNK 0.0778 49 H16 -1.2082 2.5515 -0.8812 H 1 UNK 0.0644 50 H17 1.1734 3.0060 0.0951 H 1 UNK 0.0622 51 H18 -2.6553 -0.7476 -2.1212 H 1 UNK 0.0425 52 H19 -3.0047 0.9816 -1.8538 H 1 UNK 0.0425 53 H20 2.7635 -1.2698 1.4232 H 1 UNK 0.0716 54 H21 5.3712 3.9164 -2.4805 H 1 UNK 0.0687 55 H22 5.4248 2.3550 -3.2630 H 1 UNK 0.0687 56 H23 6.5676 2.7378 -1.9979 H 1 UNK 0.0687 @BOND 1 1 21 1 2 1 24 1 3 2 30 ar 4 2 31 ar 5 3 25 2 6 4 26 ar 7 5 26 ar 8 6 27 2 9 7 11 1 10 7 32 1 11 8 14 1 12 8 15 1 13 8 16 1 14 8 19 1 15 9 21 1 16 9 23 1 17 9 25 am 18 10 22 1 19 10 27 am 20 11 28 2 21 12 29 ar 22 12 31 ar 23 13 31 1 24 14 17 1 25 15 18 1 26 16 20 1 27 17 18 1 28 20 23 2 29 20 24 1 30 21 22 1 31 22 25 1 32 23 26 1 33 27 28 1 34 28 29 1 35 29 30 ar 36 10 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 21 49 1 53 22 50 1 54 24 51 1 55 24 52 1 56 30 53 1 57 32 54 1 58 32 55 1 59 32 56 1 @MOLECULE FDBD01190 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0920 2.2690 0.0324 S.3 1 UNK -0.1310 2 O 1.6814 -2.0479 0.7043 O.2 1 UNK -0.2731 3 O1 -4.3373 0.7056 0.0420 O.3 1 UNK -0.4603 4 O2 -2.0466 -2.5803 0.7464 O.co2 1 UNK -0.5433 5 O3 -1.0657 -2.5371 -1.3191 O.co2 1 UNK -0.5433 6 O4 4.4851 -0.6286 0.7617 O.2 1 UNK -0.2747 7 O5 -6.0402 0.0258 -1.3634 O.2 1 UNK -0.2512 8 N 0.0803 -0.3183 0.6279 N.am 1 UNK -0.2533 9 N1 2.8520 0.9787 0.3924 N.am 1 UNK -0.3009 10 N2 7.2619 0.0151 -1.2624 N.1 1 UNK -0.1961 11 C 0.4073 0.9584 1.2362 C.3 1 UNK 0.1041 12 C1 1.8589 0.4378 1.3199 C.3 1 UNK 0.1283 13 C2 1.2629 -0.9256 0.8671 C.2 1 UNK 0.2438 14 C3 -1.1169 -0.5944 0.0498 C.2 1 UNK 0.0631 15 C4 -1.9939 0.3886 -0.2646 C.2 1 UNK 0.0004 16 C5 -1.6851 1.8748 -0.0978 C.3 1 UNK 0.0219 17 C6 -3.3737 0.1569 -0.8322 C.3 1 UNK 0.1164 18 C7 -1.3904 -2.0015 -0.2785 C.2 1 UNK 0.0860 19 C8 4.1009 0.3886 0.1899 C.2 1 UNK 0.2275 20 C9 4.9340 1.1497 -0.8209 C.3 1 UNK 0.1110 21 C10 -5.6476 0.5727 -0.3417 C.2 1 UNK 0.3043 22 C11 6.2330 0.5145 -1.0661 C.1 1 UNK 0.0719 23 C12 -6.5523 1.1976 0.6767 C.3 1 UNK 0.0332 24 H 2.6300 1.7949 -0.1113 H 1 UNK 0.1496 25 H1 -0.0502 1.3746 2.1093 H 1 UNK 0.0644 26 H2 2.4407 0.5911 2.2047 H 1 UNK 0.0622 27 H3 -2.0817 2.3955 -0.9442 H 1 UNK 0.0424 28 H4 -2.1321 2.1765 0.8264 H 1 UNK 0.0424 29 H5 -3.4500 0.6288 -1.7895 H 1 UNK 0.0746 30 H6 -3.5448 -0.8939 -0.9395 H 1 UNK 0.0746 31 H7 5.1000 2.1407 -0.4530 H 1 UNK 0.0513 32 H8 4.3960 1.1600 -1.7457 H 1 UNK 0.0513 33 H9 -5.9652 1.6062 1.4724 H 1 UNK 0.0342 34 H10 -7.2157 0.4548 1.0680 H 1 UNK 0.0342 35 H11 -7.1220 1.9779 0.2167 H 1 UNK 0.0342 @BOND 1 1 11 1 2 1 16 1 3 2 13 2 4 3 17 1 5 3 21 1 6 4 18 ar 7 5 18 ar 8 6 19 2 9 7 21 2 10 8 11 1 11 8 13 am 12 8 14 1 13 9 12 1 14 9 19 am 15 10 22 3 16 11 12 1 17 12 13 1 18 14 15 2 19 14 18 1 20 15 16 1 21 15 17 1 22 19 20 1 23 20 22 1 24 21 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 16 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 20 31 1 33 20 32 1 34 23 33 1 35 23 34 1 36 23 35 1 @MOLECULE FDBD01191 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5645 1.2601 -2.2732 S.3 1 UNK -0.1314 2 S1 5.2661 2.0499 -0.1222 S.2 1 UNK -0.0605 3 O -2.0387 0.3123 2.2809 O.2 1 UNK -0.2731 4 O1 -4.6933 0.2563 1.7830 O.co2 1 UNK -0.5433 5 O2 1.1045 0.4494 2.2603 O.2 1 UNK -0.2701 6 O3 -5.5012 -1.1659 0.1846 O.co2 1 UNK -0.5433 7 O4 -0.9795 -3.5322 -0.3621 O.co2 1 UNK -0.5495 8 O5 0.3506 -2.2539 -1.6849 O.co2 1 UNK -0.5495 9 N -2.7078 0.9677 0.1211 N.am 1 UNK -0.2536 10 N1 0.3448 0.8061 0.0974 N.am 1 UNK -0.2977 11 N2 4.6555 -0.4587 -0.2496 N.ar 1 UNK -0.2250 12 N3 6.8702 0.0704 -0.8863 N.pl3 1 UNK -0.3375 13 C -1.8818 1.9124 -0.6122 C.3 1 UNK 0.1041 14 C1 -0.8098 1.6479 0.4608 C.3 1 UNK 0.1286 15 C2 -1.9222 0.8645 1.2123 C.2 1 UNK 0.2438 16 C3 -3.8758 0.4823 -0.3556 C.2 1 UNK 0.0567 17 C4 -3.3365 1.1934 -2.7288 C.3 1 UNK 0.0157 18 C5 -4.2123 0.5966 -1.6524 C.2 1 UNK -0.0509 19 C6 1.2055 0.2787 1.0473 C.2 1 UNK 0.2465 20 C7 -4.7817 -0.2466 0.5334 C.2 1 UNK 0.0857 21 C8 2.3571 -0.4984 0.4771 C.2 1 UNK 0.0590 22 C9 3.5600 0.2352 0.1876 C.ar 1 UNK 0.0849 23 C10 2.2068 -1.8325 0.3539 C.2 1 UNK -0.0644 24 C11 0.9652 -2.6252 0.6482 C.3 1 UNK 0.0060 25 C12 3.6760 1.5874 0.3239 C.ar 1 UNK 0.0050 26 C13 5.6270 0.4042 -0.4478 C.ar 1 UNK 0.1561 27 C14 0.1158 -2.7613 -0.5969 C.2 1 UNK 0.0455 28 H 0.5103 0.6117 -0.8534 H 1 UNK 0.1499 29 H1 7.5516 0.7696 -1.0132 H 1 UNK 0.1442 30 H2 7.0888 -0.8704 -1.0768 H 1 UNK 0.1442 31 H3 -2.1406 2.9217 -0.8556 H 1 UNK 0.0644 32 H4 -0.2457 2.4581 0.8734 H 1 UNK 0.0622 33 H5 -3.4367 0.6011 -3.6143 H 1 UNK 0.0420 34 H6 -3.6620 2.2019 -2.8768 H 1 UNK 0.0420 35 H7 -5.1422 0.2492 -1.9346 H 1 UNK 0.0599 36 H8 3.0282 -2.3630 0.0239 H 1 UNK 0.0584 37 H9 0.4001 -2.1256 1.4071 H 1 UNK 0.0367 38 H10 1.2489 -3.6014 0.9820 H 1 UNK 0.0367 39 H11 2.9307 2.2261 0.6426 H 1 UNK 0.0716 @BOND 1 1 13 1 2 1 17 1 3 2 25 ar 4 2 26 ar 5 3 15 2 6 4 20 ar 7 5 19 2 8 6 20 ar 9 7 27 ar 10 8 27 ar 11 9 13 1 12 9 15 am 13 9 16 1 14 10 14 1 15 10 19 am 16 11 22 ar 17 11 26 ar 18 12 26 1 19 13 14 1 20 14 15 1 21 16 18 2 22 16 20 1 23 17 18 1 24 19 21 1 25 21 22 1 26 21 23 2 27 22 25 ar 28 23 24 1 29 24 27 1 30 10 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 23 36 1 39 24 37 1 40 24 38 1 41 25 39 1 @MOLECULE FDBD01192 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3230 0.8122 -2.0550 S.3 1 UNK -0.1311 2 S1 3.2214 -3.3478 0.4310 S.2 1 UNK -0.0604 3 O -0.7640 0.6863 2.5585 O.2 1 UNK -0.2731 4 O1 -5.8620 -0.3060 -1.5973 O.3 1 UNK -0.3786 5 O2 -4.4436 -0.0340 2.2047 O.co2 1 UNK -0.5433 6 O3 -3.0468 -1.8312 1.9831 O.co2 1 UNK -0.5433 7 O4 2.2471 1.5308 1.8634 O.2 1 UNK -0.2683 8 O5 3.8078 2.6599 -0.5742 O.2 1 UNK -0.3964 9 N -1.9533 0.7575 0.5235 N.am 1 UNK -0.2533 10 N1 0.9974 1.3144 -0.1118 N.am 1 UNK -0.2963 11 N2 4.1395 1.2998 -0.6469 N.2 1 UNK -0.0779 12 N3 4.5667 -1.4199 -0.6441 N.ar 1 UNK -0.2233 13 N4 5.4482 -3.5842 -1.0033 N.pl3 1 UNK -0.3375 14 C -1.5310 1.7012 -0.4953 C.3 1 UNK 0.1041 15 C1 -0.2577 1.9024 0.3553 C.3 1 UNK 0.1286 16 C2 -0.9878 1.0407 1.4247 C.2 1 UNK 0.2438 17 C3 -3.0261 -0.0646 0.3927 C.2 1 UNK 0.0620 18 C4 -3.6115 -0.2776 -0.8099 C.2 1 UNK -0.0112 19 C5 -3.0709 0.2915 -2.1198 C.3 1 UNK 0.0208 20 C6 -4.8530 -1.1099 -1.0235 C.3 1 UNK 0.0712 21 C7 -3.4828 -0.7630 1.6035 C.2 1 UNK 0.0860 22 C8 2.1135 1.1942 0.6979 C.2 1 UNK 0.2684 23 C9 3.2857 0.5604 -0.0054 C.2 1 UNK 0.1897 24 C10 3.4888 -0.8919 0.0082 C.ar 1 UNK 0.1067 25 C11 -7.0618 -1.0402 -1.8228 C.3 1 UNK 0.0369 26 C12 2.6436 -1.7477 0.6479 C.ar 1 UNK 0.0067 27 C13 4.5296 -2.7247 -0.4883 C.ar 1 UNK 0.1562 28 C14 4.7860 3.3914 -1.2967 C.3 1 UNK 0.1072 29 H 1.0505 0.9909 -1.0401 H 1 UNK 0.1499 30 H1 5.3586 -4.5521 -0.8471 H 1 UNK 0.1442 31 H2 6.2031 -3.2388 -1.5325 H 1 UNK 0.1442 32 H3 -2.0803 2.5581 -0.8253 H 1 UNK 0.0644 33 H4 0.1359 2.8836 0.5202 H 1 UNK 0.0622 34 H5 -3.1680 -0.4596 -2.8757 H 1 UNK 0.0424 35 H6 -3.6429 1.1715 -2.3281 H 1 UNK 0.0424 36 H7 -4.6285 -1.9243 -1.6802 H 1 UNK 0.0607 37 H8 -5.1923 -1.4942 -0.0843 H 1 UNK 0.0607 38 H9 -7.7978 -0.3962 -2.2569 H 1 UNK 0.0524 39 H10 -7.4264 -1.4222 -0.8922 H 1 UNK 0.0524 40 H11 -6.8623 -1.8537 -2.4887 H 1 UNK 0.0524 41 H12 1.7979 -1.4784 1.1745 H 1 UNK 0.0716 42 H13 4.5535 4.4350 -1.2554 H 1 UNK 0.0687 43 H14 4.7925 3.0675 -2.3165 H 1 UNK 0.0687 44 H15 5.7496 3.2232 -0.8630 H 1 UNK 0.0687 @BOND 1 1 14 1 2 1 19 1 3 2 26 ar 4 2 27 ar 5 3 16 2 6 4 20 1 7 4 25 1 8 5 21 ar 9 6 21 ar 10 7 22 2 11 8 11 1 12 8 28 1 13 9 14 1 14 9 16 am 15 9 17 1 16 10 15 1 17 10 22 am 18 11 23 2 19 12 24 ar 20 12 27 ar 21 13 27 1 22 14 15 1 23 15 16 1 24 17 18 2 25 17 21 1 26 18 19 1 27 18 20 1 28 22 23 1 29 23 24 1 30 24 26 ar 31 10 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 25 38 1 41 25 39 1 42 25 40 1 43 26 41 1 44 28 42 1 45 28 43 1 46 28 44 1 @MOLECULE FDBD01193 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6378 -0.6615 1.8267 O.2 1 UNK -0.5606 2 O1 -1.5320 0.8423 -1.9191 O.2 1 UNK -0.2864 3 O2 -0.7573 0.2111 2.7631 O.3 1 UNK -0.7555 4 O3 1.8746 3.6354 0.7905 O.2 1 UNK -0.2977 5 O4 5.5150 -2.4109 0.5462 O.2 1 UNK -0.3961 6 O5 4.7592 -2.8859 -1.4593 O.2 1 UNK -0.1300 7 N 4.6706 -2.2680 -0.3708 N.4 1 UNK 0.0059 8 C 0.2741 1.3183 0.4368 C.3 1 UNK 0.0264 9 C1 -1.0367 0.5790 0.4277 C.ar 1 UNK 0.0828 10 C2 0.2534 2.4731 -0.5839 C.3 1 UNK 0.0167 11 C3 1.4410 0.3660 0.2230 C.ar 1 UNK -0.0391 12 C4 -1.8174 0.3809 -0.6517 C.ar 1 UNK 0.2054 13 C5 -3.0726 -0.3665 -0.5455 C.ar 1 UNK 0.1174 14 C6 -1.4433 0.0427 1.7594 C.ar 1 UNK 0.1812 15 C7 1.5600 -0.3316 -0.9789 C.ar 1 UNK -0.0558 16 C8 2.3919 0.1905 1.2283 C.ar 1 UNK -0.0558 17 C9 1.2033 3.6124 -0.2398 C.2 1 UNK 0.1312 18 C10 -3.4464 -0.8681 0.6963 C.ar 1 UNK 0.2745 19 C11 2.6299 -1.2045 -1.1758 C.ar 1 UNK -0.0314 20 C12 3.4619 -0.6824 1.0316 C.ar 1 UNK -0.0314 21 C13 -3.9246 -0.6071 -1.6322 C.ar 1 UNK -0.0422 22 C14 3.5809 -1.3798 -0.1706 C.ar 1 UNK 0.1216 23 C15 1.2475 4.7575 -1.2182 C.3 1 UNK -0.0060 24 C16 -4.6253 -1.5909 0.8837 C.ar 1 UNK 0.0347 25 C17 -5.1102 -1.3303 -1.4622 C.ar 1 UNK -0.0605 26 C18 -5.4597 -1.8218 -0.2053 C.ar 1 UNK -0.0531 27 H -2.9134 -1.0099 2.6517 H 1 UNK 0.5623 28 H1 6.2396 -2.9933 0.4292 H 1 UNK 0.3292 29 H2 0.4142 1.7577 1.4023 H 1 UNK 0.0405 30 H3 -0.7412 2.8650 -0.6302 H 1 UNK 0.0351 31 H4 0.5772 2.0684 -1.5200 H 1 UNK 0.0351 32 H5 0.8564 -0.2019 -1.7226 H 1 UNK 0.0621 33 H6 2.3038 0.7065 2.1177 H 1 UNK 0.0621 34 H7 2.7179 -1.7206 -2.0651 H 1 UNK 0.0640 35 H8 4.1654 -0.8123 1.7754 H 1 UNK 0.0640 36 H9 -3.6750 -0.2473 -2.5667 H 1 UNK 0.0628 37 H10 1.9443 5.4933 -0.8748 H 1 UNK 0.0306 38 H11 0.2750 5.1967 -1.2974 H 1 UNK 0.0306 39 H12 1.5546 4.3956 -2.1772 H 1 UNK 0.0306 40 H13 -4.8751 -1.9497 1.8185 H 1 UNK 0.0709 41 H14 -5.7286 -1.5006 -2.2707 H 1 UNK 0.0618 42 H15 -6.3346 -2.3552 -0.0831 H 1 UNK 0.0620 @BOND 1 1 14 ar 2 1 18 ar 3 2 12 2 4 3 14 0 5 4 17 2 6 5 7 1 7 6 7 2 8 7 22 1 9 8 9 1 10 8 10 1 11 8 11 1 12 9 12 ar 13 9 14 ar 14 10 17 1 15 11 15 ar 16 11 16 ar 17 12 13 ar 18 13 18 ar 19 13 21 ar 20 15 19 ar 21 16 20 ar 22 17 23 1 23 18 24 ar 24 19 22 ar 25 20 22 ar 26 21 25 ar 27 24 26 ar 28 25 26 ar 29 1 27 1 30 5 28 1 31 8 29 1 32 10 30 1 33 10 31 1 34 15 32 1 35 16 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 25 41 1 44 26 42 1 @MOLECULE FDBD01194 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 F -6.2969 0.5100 -2.2800 F 1 UNK -0.1659 2 F1 -4.7865 1.7613 -3.2060 F 1 UNK -0.1659 3 F2 -4.3262 -0.3044 -2.7061 F 1 UNK -0.1659 4 F3 -2.4439 -3.7612 3.1821 F 1 UNK -0.1659 5 F4 -3.8000 -2.5084 2.0441 F 1 UNK -0.1659 6 F5 -3.2149 -4.4548 1.2709 F 1 UNK -0.1659 7 O 4.0498 1.6303 0.8082 O.3 1 UNK -0.4557 8 O1 5.5970 0.4902 2.0753 O.2 1 UNK -0.2449 9 N 1.4568 2.7450 1.0372 N.4 1 UNK 0.2399 10 N1 -1.3483 2.2905 0.7468 N.pl3 1 UNK -0.3197 11 N2 2.9230 -0.8617 -0.2605 N.pl3 1 UNK -0.3133 12 N3 -0.8388 -1.2562 -2.0602 N.ar 1 UNK -0.2548 13 C 0.6549 2.2971 2.1825 C.3 1 UNK -0.0156 14 C1 0.6491 3.6123 0.1710 C.3 1 UNK -0.0156 15 C2 -0.5727 1.5098 1.7189 C.3 1 UNK 0.0525 16 C3 -0.5798 2.8695 -0.3594 C.3 1 UNK 0.0525 17 C4 2.6549 3.4485 1.4937 C.3 1 UNK 0.0033 18 C5 -2.6931 1.9540 0.5563 C.ar 1 UNK 0.0305 19 C6 3.7293 2.4596 1.9174 C.3 1 UNK 0.1323 20 C7 -3.1428 1.5636 -0.7052 C.ar 1 UNK -0.0290 21 C8 -3.5840 2.0083 1.6282 C.ar 1 UNK -0.0406 22 C9 -4.4834 1.2273 -0.8944 C.ar 1 UNK 0.0566 23 C10 -4.9245 1.6722 1.4389 C.ar 1 UNK -0.0595 24 C11 -5.3742 1.2817 0.1777 C.ar 1 UNK -0.0500 25 C12 -4.9645 0.8095 -2.2426 C.3 1 UNK 0.4175 26 C13 5.0039 0.6833 1.0253 C.2 1 UNK 0.3412 27 C14 5.2467 -0.1113 -0.2052 C.ar 1 UNK 0.0801 28 C15 4.2261 -0.8479 -0.8063 C.ar 1 UNK 0.0454 29 C16 1.6498 -1.0068 -0.8409 C.ar 1 UNK 0.0421 30 C17 0.5827 -1.5880 -0.1428 C.ar 1 UNK 0.0215 31 C18 6.5265 -0.1114 -0.7598 C.ar 1 UNK -0.0460 32 C19 -0.6612 -1.6944 -0.7994 C.ar 1 UNK 0.0733 33 C20 4.4855 -1.5847 -1.9622 C.ar 1 UNK -0.0397 34 C21 0.7324 -2.0558 1.1738 C.ar 1 UNK -0.0503 35 C22 1.4699 -0.5545 -2.1402 C.ar 1 UNK -0.0218 36 C23 6.7859 -0.8483 -1.9155 C.ar 1 UNK -0.0609 37 C24 -1.7209 -2.2717 -0.1053 C.ar 1 UNK -0.0241 38 C25 -1.5724 -2.7369 1.2036 C.ar 1 UNK 0.0568 39 C26 5.7653 -1.5849 -2.5166 C.ar 1 UNK -0.0600 40 C27 -0.3443 -2.6290 1.8443 C.ar 1 UNK -0.0494 41 C28 0.2167 -0.7015 -2.6991 C.ar 1 UNK 0.0300 42 C29 -2.7328 -3.3504 1.9118 C.3 1 UNK 0.4175 43 H 1.7521 1.9282 0.5023 H 1 UNK 0.2036 44 H1 2.9019 -0.7474 0.7171 H 1 UNK 0.1522 45 H2 0.3324 3.1520 2.7394 H 1 UNK 0.0830 46 H3 1.2590 1.6582 2.7922 H 1 UNK 0.0830 47 H4 1.2467 3.9346 -0.6560 H 1 UNK 0.0830 48 H5 0.3174 4.4523 0.7448 H 1 UNK 0.0830 49 H6 -0.2532 0.5965 1.2621 H 1 UNK 0.0516 50 H7 -1.1907 1.3019 2.5673 H 1 UNK 0.0516 51 H8 -1.2001 3.5551 -0.8979 H 1 UNK 0.0516 52 H9 -0.2547 2.0803 -1.0046 H 1 UNK 0.0516 53 H10 2.4013 4.0702 2.3268 H 1 UNK 0.0848 54 H11 3.0327 4.0433 0.6885 H 1 UNK 0.0848 55 H12 4.6026 2.9907 2.2339 H 1 UNK 0.0752 56 H13 3.3730 1.8604 2.7291 H 1 UNK 0.0752 57 H14 -2.4838 1.5236 -1.4984 H 1 UNK 0.0641 58 H15 -3.2513 2.2972 2.5614 H 1 UNK 0.0636 59 H16 -5.5835 1.7125 2.2320 H 1 UNK 0.0618 60 H17 -6.3660 1.0330 0.0377 H 1 UNK 0.0623 61 H18 7.2816 0.4337 -0.3151 H 1 UNK 0.0626 62 H19 3.7304 -2.1296 -2.4071 H 1 UNK 0.0636 63 H20 1.6461 -1.9739 1.6464 H 1 UNK 0.0625 64 H21 2.2445 -0.1241 -2.6691 H 1 UNK 0.0651 65 H22 7.7329 -0.8485 -2.3257 H 1 UNK 0.0618 66 H23 -2.6388 -2.3581 -0.5691 H 1 UNK 0.0644 67 H24 5.9572 -2.1301 -3.3716 H 1 UNK 0.0618 68 H25 -0.2311 -2.9717 2.8112 H 1 UNK 0.0623 69 H26 0.0759 -0.3672 -3.6653 H 1 UNK 0.0830 @BOND 1 1 25 1 2 2 25 1 3 3 25 1 4 4 42 1 5 5 42 1 6 6 42 1 7 7 19 1 8 7 26 1 9 8 26 2 10 9 13 1 11 9 14 1 12 9 17 1 13 10 15 1 14 10 16 1 15 10 18 1 16 11 28 1 17 11 29 1 18 12 32 ar 19 12 41 ar 20 13 15 1 21 14 16 1 22 17 19 1 23 18 20 ar 24 18 21 ar 25 20 22 ar 26 21 23 ar 27 22 24 ar 28 22 25 1 29 23 24 ar 30 26 27 1 31 27 28 ar 32 27 31 ar 33 28 33 ar 34 29 30 ar 35 29 35 ar 36 30 32 ar 37 30 34 ar 38 31 36 ar 39 32 37 ar 40 33 39 ar 41 34 40 ar 42 35 41 ar 43 36 39 ar 44 37 38 ar 45 38 40 ar 46 38 42 1 47 9 43 1 48 11 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 16 52 1 57 17 53 1 58 17 54 1 59 19 55 1 60 19 56 1 61 20 57 1 62 21 58 1 63 23 59 1 64 24 60 1 65 31 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 36 65 1 70 37 66 1 71 39 67 1 72 40 68 1 73 41 69 1 @MOLECULE FDBD01195 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0621 0.5951 -0.0823 O.3 1 UNK -0.4608 2 O1 6.6953 0.2303 1.2493 O.2 1 UNK -0.2927 3 O2 -5.4939 -0.6247 1.2543 O.2 1 UNK -0.2509 4 C -0.7710 -0.9550 0.1540 C.3 1 UNK -0.0290 5 C1 -1.6252 0.2620 -0.2502 C.3 1 UNK 0.0081 6 C2 0.6471 -0.8992 -0.4223 C.3 1 UNK -0.0337 7 C3 1.3525 0.3911 0.1026 C.3 1 UNK -0.0288 8 C4 2.8421 0.5220 -0.4001 C.3 1 UNK -0.0072 9 C5 -0.9662 1.5187 0.3321 C.3 1 UNK -0.0437 10 C6 0.4919 1.6623 -0.1403 C.3 1 UNK -0.0485 11 C7 -2.9571 -0.1344 0.4151 C.3 1 UNK 0.1087 12 C8 -1.6651 -2.1453 -0.1839 C.3 1 UNK -0.0460 13 C9 1.4593 -2.1400 -0.0311 C.3 1 UNK -0.0459 14 C10 -3.0877 -1.6415 0.1205 C.3 1 UNK -0.0149 15 C11 3.5845 -0.7974 -0.1518 C.2 1 UNK -0.0601 16 C12 -1.8175 0.4387 -1.7780 C.3 1 UNK -0.0559 17 C13 2.8790 -2.0634 -0.5778 C.3 1 UNK -0.0305 18 C14 3.5257 1.6744 0.3923 C.3 1 UNK -0.0367 19 C15 2.9168 0.8402 -1.9106 C.3 1 UNK -0.0556 20 C16 5.0426 1.6706 0.2873 C.3 1 UNK 0.0107 21 C17 4.8109 -0.8786 0.3911 C.2 1 UNK -0.0194 22 C18 5.5942 0.3360 0.7131 C.2 1 UNK 0.1561 23 C19 -5.2918 0.2498 0.4230 C.2 1 UNK 0.3071 24 C20 -6.3571 1.1171 -0.2056 C.3 1 UNK 0.0421 25 C21 -7.7471 0.7712 0.2991 C.3 1 UNK -0.0552 26 H -0.5127 -1.0111 1.1908 H 1 UNK 0.0310 27 H1 0.5858 -0.8781 -1.4903 H 1 UNK 0.0307 28 H2 1.4327 0.2935 1.1651 H 1 UNK 0.0312 29 H3 -0.9809 1.4558 1.4001 H 1 UNK 0.0272 30 H4 -1.5144 2.3727 -0.0070 H 1 UNK 0.0272 31 H5 0.4884 1.8731 -1.1893 H 1 UNK 0.0268 32 H6 0.9309 2.4526 0.4321 H 1 UNK 0.0268 33 H7 -2.9555 0.0857 1.4622 H 1 UNK 0.0739 34 H8 -1.4217 -2.9893 0.4272 H 1 UNK 0.0269 35 H9 -1.5517 -2.4708 -1.1968 H 1 UNK 0.0269 36 H10 0.9793 -3.0105 -0.4269 H 1 UNK 0.0271 37 H11 1.5094 -2.1896 1.0366 H 1 UNK 0.0271 38 H12 -3.7258 -1.8004 -0.7236 H 1 UNK 0.0301 39 H13 -3.5173 -2.1647 0.9491 H 1 UNK 0.0301 40 H14 -0.8852 0.7135 -2.2254 H 1 UNK 0.0236 41 H15 -2.5405 1.2062 -1.9601 H 1 UNK 0.0236 42 H16 -2.1596 -0.4817 -2.2032 H 1 UNK 0.0236 43 H17 2.8392 -2.0932 -1.6466 H 1 UNK 0.0310 44 H18 3.4281 -2.8942 -0.1864 H 1 UNK 0.0310 45 H19 3.2580 1.5804 1.4240 H 1 UNK 0.0278 46 H20 3.1844 2.5940 -0.0352 H 1 UNK 0.0278 47 H21 2.4491 0.0532 -2.4644 H 1 UNK 0.0238 48 H22 3.9414 0.9248 -2.2070 H 1 UNK 0.0238 49 H23 2.4116 1.7629 -2.1061 H 1 UNK 0.0238 50 H24 5.4418 2.4354 0.9202 H 1 UNK 0.0345 51 H25 5.3208 1.8530 -0.7297 H 1 UNK 0.0345 52 H26 5.2156 -1.8073 0.5879 H 1 UNK 0.0652 53 H27 -6.3314 0.9805 -1.2665 H 1 UNK 0.0375 54 H28 -6.1536 2.1334 0.0602 H 1 UNK 0.0375 55 H29 -7.9764 -0.2428 0.0458 H 1 UNK 0.0235 56 H30 -8.4639 1.4231 -0.1549 H 1 UNK 0.0235 57 H31 -7.7803 0.8895 1.3620 H 1 UNK 0.0235 @BOND 1 1 11 1 2 1 23 1 3 2 22 2 4 3 23 2 5 4 5 1 6 4 6 1 7 4 12 1 8 5 9 1 9 5 11 1 10 5 16 1 11 6 7 1 12 6 13 1 13 7 8 1 14 7 10 1 15 8 15 1 16 8 18 1 17 8 19 1 18 9 10 1 19 11 14 1 20 12 14 1 21 13 17 1 22 15 17 1 23 15 21 2 24 18 20 1 25 20 22 1 26 21 22 1 27 23 24 1 28 24 25 1 29 4 26 1 30 6 27 1 31 7 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 25 57 1 @MOLECULE FDBD01196 92 95 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6924 -1.5556 0.2040 O.3 1 UNK -0.3399 2 O1 -3.0794 -0.1245 0.7944 O.3 1 UNK -0.3347 3 O2 -0.0240 -1.4510 2.4577 O.3 1 UNK -0.3405 4 O3 3.2730 -0.3591 1.5591 O.3 1 UNK -0.3377 5 O4 -1.1369 -4.3895 -0.2220 O.3 1 UNK -0.3835 6 O5 -3.4668 1.5773 -0.7758 O.3 1 UNK -0.3381 7 O6 3.4736 0.6008 -0.5792 O.3 1 UNK -0.3351 8 O7 2.3822 -2.9548 1.4649 O.3 1 UNK -0.3841 9 O8 -0.9601 3.6212 0.7897 O.3 1 UNK -0.3834 10 O9 -4.4269 4.3083 0.0121 O.3 1 UNK -0.3864 11 O10 6.3233 -1.4365 -1.2428 O.3 1 UNK -0.3834 12 O11 0.0235 0.5747 4.4201 O.3 1 UNK -0.3924 13 O12 5.8057 2.1710 -1.4264 O.3 1 UNK -0.3862 14 O13 -1.9273 1.6436 -3.0643 O.3 1 UNK -0.3924 15 N -5.2894 -0.6592 -1.0105 N.4 1 UNK 0.2228 16 N1 -3.2830 -4.9863 -2.0627 N.4 1 UNK 0.2228 17 N2 -4.1179 2.1778 2.0433 N.4 1 UNK 0.2263 18 N3 5.6735 1.1062 1.3365 N.4 1 UNK 0.2263 19 N4 1.9379 1.2402 -2.8267 N.4 1 UNK 0.2204 20 C -1.9834 -2.1722 0.1738 C.3 1 UNK 0.1242 21 C1 -2.9963 -1.1019 -0.2470 C.3 1 UNK 0.1330 22 C2 -4.3879 -1.6959 -0.5015 C.3 1 UNK 0.0104 23 C3 -1.9461 -3.3593 -0.7956 C.3 1 UNK 0.1264 24 C4 -3.3473 -3.9330 -1.0455 C.3 1 UNK 0.0100 25 C5 -4.3225 -2.8470 -1.5087 C.3 1 UNK 0.0381 26 C6 0.1339 -2.1420 1.2025 C.3 1 UNK 0.1885 27 C7 1.8940 -0.5991 1.3756 C.3 1 UNK 0.1207 28 C8 1.5927 -1.9704 0.8049 C.3 1 UNK 0.1345 29 C9 1.1425 -0.6434 2.6960 C.3 1 UNK 0.1135 30 C10 -2.6673 1.1608 0.3298 C.3 1 UNK 0.2059 31 C11 -2.7609 2.1676 1.4862 C.3 1 UNK 0.0567 32 C12 3.9854 -0.3801 0.3242 C.3 1 UNK 0.2059 33 C13 -2.3710 3.5726 1.0013 C.3 1 UNK 0.1304 34 C14 5.4817 -0.1436 0.5936 C.3 1 UNK 0.0568 35 C15 -3.0758 3.9613 -0.3040 C.3 1 UNK 0.1147 36 C16 -3.0947 2.8350 -1.3525 C.3 1 UNK 0.1132 37 C17 6.2614 -0.1035 -0.7311 C.3 1 UNK 0.1305 38 C18 0.7222 0.7277 3.1954 C.3 1 UNK 0.0730 39 C19 5.5946 0.8047 -1.7748 C.3 1 UNK 0.1176 40 C20 4.0855 0.5247 -1.8728 C.3 1 UNK 0.1296 41 C21 -1.7947 2.7124 -2.1453 C.3 1 UNK 0.0730 42 C22 3.3655 1.5199 -2.7761 C.3 1 UNK -0.0058 43 H -0.2452 -4.0456 -0.0563 H 1 UNK 0.2102 44 H1 2.1843 -3.8293 1.0949 H 1 UNK 0.2101 45 H2 -0.5017 3.3771 1.6089 H 1 UNK 0.2102 46 H3 -4.4322 5.0183 0.6730 H 1 UNK 0.2100 47 H4 6.7438 -2.0151 -0.5876 H 1 UNK 0.2102 48 H5 -0.2495 1.4460 4.7476 H 1 UNK 0.2095 49 H6 6.7579 2.3456 -1.3651 H 1 UNK 0.2100 50 H7 -1.1081 1.5535 -3.5758 H 1 UNK 0.2095 51 H8 -5.3354 0.1096 -0.3418 H 1 UNK 0.1998 52 H9 -6.2213 -1.0529 -1.1406 H 1 UNK 0.1998 53 H10 -4.9391 -0.3125 -1.9035 H 1 UNK 0.1998 54 H11 -2.6345 -5.7128 -1.7593 H 1 UNK 0.1998 55 H12 -2.9594 -4.5883 -2.9443 H 1 UNK 0.1998 56 H13 -4.2103 -5.3908 -2.1923 H 1 UNK 0.1998 57 H14 -4.3623 1.2397 2.3605 H 1 UNK 0.2000 58 H15 -4.7779 2.4767 1.3254 H 1 UNK 0.2000 59 H16 -4.1570 2.8241 2.8314 H 1 UNK 0.2000 60 H17 5.1512 1.0651 2.2117 H 1 UNK 0.2000 61 H18 5.3374 1.8896 0.7764 H 1 UNK 0.2000 62 H19 6.6653 1.2331 1.5381 H 1 UNK 0.2000 63 H20 1.4800 1.9181 -3.4359 H 1 UNK 0.1995 64 H21 1.5449 1.3069 -1.8878 H 1 UNK 0.1995 65 H22 1.7885 0.2996 -3.1918 H 1 UNK 0.1995 66 H23 -2.2703 -2.5556 1.1307 H 1 UNK 0.0653 67 H24 -2.6632 -0.6612 -1.1634 H 1 UNK 0.0681 68 H25 -4.7581 -2.0755 0.4279 H 1 UNK 0.0878 69 H26 -1.5482 -3.0167 -1.7279 H 1 UNK 0.0677 70 H27 -3.7024 -4.3373 -0.1207 H 1 UNK 0.0878 71 H28 -3.9970 -2.4657 -2.4540 H 1 UNK 0.0377 72 H29 -5.2974 -3.2801 -1.5922 H 1 UNK 0.0377 73 H30 -0.1411 -3.1717 1.2973 H 1 UNK 0.0938 74 H31 1.5980 0.1982 0.7263 H 1 UNK 0.0651 75 H32 1.7881 -2.0663 -0.2427 H 1 UNK 0.0671 76 H33 1.7814 -1.0426 3.4558 H 1 UNK 0.0647 77 H34 -1.6534 1.1085 -0.0081 H 1 UNK 0.0970 78 H35 -2.0790 1.8706 2.2554 H 1 UNK 0.0927 79 H36 3.8570 -1.3385 -0.1339 H 1 UNK 0.0970 80 H37 -2.6751 4.2658 1.7575 H 1 UNK 0.0679 81 H38 5.8554 -0.9528 1.1855 H 1 UNK 0.0927 82 H39 -2.5304 4.7759 -0.7327 H 1 UNK 0.0648 83 H40 -3.8483 3.1174 -2.0577 H 1 UNK 0.0647 84 H41 7.2358 0.2952 -0.5400 H 1 UNK 0.0679 85 H42 1.5893 1.3354 3.3497 H 1 UNK 0.0584 86 H43 0.0894 1.1991 2.4727 H 1 UNK 0.0584 87 H44 6.0365 0.5999 -2.7275 H 1 UNK 0.0649 88 H45 3.9947 -0.4578 -2.2867 H 1 UNK 0.0678 89 H46 -1.6081 3.6230 -2.6754 H 1 UNK 0.0584 90 H47 -0.9769 2.5252 -1.4812 H 1 UNK 0.0584 91 H48 3.5150 2.5090 -2.3963 H 1 UNK 0.0840 92 H49 3.7651 1.4338 -3.7650 H 1 UNK 0.0840 @BOND 1 1 20 1 2 1 26 1 3 2 21 1 4 2 30 1 5 3 26 1 6 3 29 1 7 4 27 1 8 4 32 1 9 5 23 1 10 6 30 1 11 6 36 1 12 7 32 1 13 7 40 1 14 8 28 1 15 9 33 1 16 10 35 1 17 11 37 1 18 12 38 1 19 13 39 1 20 14 41 1 21 15 22 1 22 16 24 1 23 17 31 1 24 18 34 1 25 19 42 1 26 20 21 1 27 20 23 1 28 21 22 1 29 22 25 1 30 23 24 1 31 24 25 1 32 26 28 1 33 27 28 1 34 27 29 1 35 29 38 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 34 37 1 41 35 36 1 42 36 41 1 43 37 39 1 44 39 40 1 45 40 42 1 46 5 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 15 51 1 55 15 52 1 56 15 53 1 57 16 54 1 58 16 55 1 59 16 56 1 60 17 57 1 61 17 58 1 62 17 59 1 63 18 60 1 64 18 61 1 65 18 62 1 66 19 63 1 67 19 64 1 68 19 65 1 69 20 66 1 70 21 67 1 71 22 68 1 72 23 69 1 73 24 70 1 74 25 71 1 75 25 72 1 76 26 73 1 77 27 74 1 78 28 75 1 79 29 76 1 80 30 77 1 81 31 78 1 82 32 79 1 83 33 80 1 84 34 81 1 85 35 82 1 86 36 83 1 87 37 84 1 88 38 85 1 89 38 86 1 90 39 87 1 91 40 88 1 92 41 89 1 93 41 90 1 94 42 91 1 95 42 92 1 @MOLECULE FDBD01197 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5229 2.1997 0.0005 O.3 1 UNK -0.5046 2 O1 -3.4820 0.5549 0.0011 O.2 1 UNK -0.3961 3 O2 -2.5989 -1.4596 -0.0006 O.2 1 UNK -0.1300 4 N 2.3816 -0.5497 0.0001 N.ar 1 UNK -0.2512 5 N1 -2.4937 -0.2126 0.0003 N.4 1 UNK 0.0066 6 C -0.0253 -0.4298 -0.0003 C.ar 1 UNK 0.0340 7 C1 1.2481 0.1770 -0.0001 C.ar 1 UNK 0.1144 8 C2 -1.1877 0.3598 -0.0006 C.ar 1 UNK 0.1310 9 C3 1.3107 1.5678 -0.0001 C.ar 1 UNK 0.1428 10 C4 -1.0958 1.7487 -0.0005 C.ar 1 UNK -0.0275 11 C5 -0.0889 -1.8298 0.0000 C.ar 1 UNK -0.0488 12 C6 0.1552 2.3530 -0.0001 C.ar 1 UNK -0.0159 13 C7 1.0773 -2.5813 0.0002 C.ar 1 UNK -0.0429 14 C8 2.2766 -1.8983 0.0002 C.ar 1 UNK 0.0284 15 H 3.3134 1.6967 0.0005 H 1 UNK 0.2922 16 H1 -4.3497 0.2014 0.0017 H 1 UNK 0.3292 17 H2 -1.9514 2.3258 -0.0007 H 1 UNK 0.0642 18 H3 -1.0059 -2.3031 0.0001 H 1 UNK 0.0625 19 H4 0.2309 3.3822 0.0002 H 1 UNK 0.0655 20 H5 1.0491 -3.6129 0.0003 H 1 UNK 0.0633 21 H6 3.1480 -2.4512 0.0003 H 1 UNK 0.0830 @BOND 1 1 9 1 2 2 5 1 3 3 5 2 4 4 7 ar 5 4 14 ar 6 5 8 1 7 6 7 ar 8 6 8 ar 9 6 11 ar 10 7 9 ar 11 8 10 ar 12 9 12 ar 13 10 12 ar 14 11 13 ar 15 13 14 ar 16 1 15 1 17 2 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 14 21 1 @MOLECULE FDBD01198 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1464 -2.2716 0.1242 S.3 1 UNK -0.0701 2 S1 2.9330 1.4599 -1.1048 S.2 1 UNK -0.0929 3 O -0.9370 -0.3623 1.5157 O.2 1 UNK -0.2746 4 O1 1.3815 -0.8866 -2.0921 O.2 1 UNK -0.2792 5 O2 -4.1423 0.2095 0.0454 O.co2 1 UNK -0.5482 6 O3 -4.1412 2.4772 0.1192 O.co2 1 UNK -0.5482 7 N -1.6390 -0.0081 -0.6677 N.am 1 UNK -0.3091 8 C -0.6591 -2.1454 -0.0942 C.3 1 UNK 0.0861 9 C1 -1.0878 -0.7582 0.3615 C.2 1 UNK 0.2264 10 C2 -1.3520 -3.2404 0.7063 C.3 1 UNK -0.0444 11 C3 -2.1026 1.3472 -0.4823 C.3 1 UNK 0.0512 12 C4 1.6808 -0.9355 -0.9036 C.2 1 UNK 0.2268 13 C5 2.4408 0.1083 -0.2102 C.ar 1 UNK 0.0655 14 C6 2.8114 0.1329 1.0917 C.ar 1 UNK -0.0433 15 C7 -3.5527 1.4213 -0.0788 C.2 1 UNK 0.0588 16 C8 3.5405 1.3207 1.3874 C.ar 1 UNK -0.0540 17 C9 3.6795 2.1311 0.2823 C.ar 1 UNK -0.0236 18 H -1.7172 -0.4162 -1.5602 H 1 UNK 0.1491 19 H1 -0.9345 -2.2793 -1.1195 H 1 UNK 0.0509 20 H2 -1.0999 -3.1394 1.7413 H 1 UNK 0.0245 21 H3 -1.0311 -4.1980 0.3528 H 1 UNK 0.0245 22 H4 -2.4117 -3.1530 0.5871 H 1 UNK 0.0245 23 H5 -1.9764 1.8799 -1.4017 H 1 UNK 0.0523 24 H6 -1.5266 1.7779 0.3099 H 1 UNK 0.0523 25 H7 2.5952 -0.6080 1.7768 H 1 UNK 0.0630 26 H8 3.9199 1.5473 2.3200 H 1 UNK 0.0623 27 H9 4.1752 3.0362 0.2895 H 1 UNK 0.0693 @BOND 1 1 8 1 2 1 12 1 3 2 13 ar 4 2 17 ar 5 3 9 2 6 4 12 2 7 5 15 ar 8 6 15 ar 9 7 9 am 10 7 11 1 11 8 9 1 12 8 10 1 13 11 15 1 14 12 13 1 15 13 14 ar 16 14 16 ar 17 16 17 ar 18 7 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 14 25 1 26 16 26 1 27 17 27 1 @MOLECULE FDBD01199 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6350 -2.0085 0.3333 O.2 1 UNK -0.2057 2 N 0.3248 1.4319 0.0412 N.ar 1 UNK 0.0258 3 N1 -0.2845 0.1800 0.2138 N.ar 1 UNK 0.1360 4 N2 3.1629 -0.7792 -0.1850 N.pl3 1 UNK -0.3229 5 C 1.6810 1.2032 -0.1795 C.ar 1 UNK 0.2762 6 C1 2.0050 -0.0945 -0.0789 C.ar 1 UNK 0.2244 7 C2 0.7173 -0.7962 0.2137 C.ar 1 UNK 0.4984 8 C3 -1.6773 -0.0370 0.0657 C.ar 1 UNK 0.2756 9 C4 2.6223 2.3307 -0.4419 C.3 1 UNK 0.0291 10 C5 -0.1217 2.5440 0.8744 C.3 1 UNK 0.2036 11 C6 4.3022 -0.5171 0.6985 C.3 1 UNK 0.0008 12 C7 3.2786 -1.9848 -1.0101 C.3 1 UNK 0.0008 13 C8 -2.2551 -1.2306 0.5097 C.ar 1 UNK 0.0157 14 C9 -2.4840 0.9409 -0.5247 C.ar 1 UNK 0.0157 15 C10 -3.6259 -1.4443 0.3645 C.ar 1 UNK -0.0553 16 C11 -3.8548 0.7271 -0.6698 C.ar 1 UNK -0.0553 17 C12 -4.4257 -0.4655 -0.2251 C.ar 1 UNK -0.0613 18 H 2.0776 3.2513 -0.4682 H 1 UNK 0.0339 19 H1 3.1092 2.1774 -1.3823 H 1 UNK 0.0339 20 H2 3.3552 2.3720 0.3366 H 1 UNK 0.0339 21 H3 -1.1907 2.5489 0.9197 H 1 UNK 0.1059 22 H4 0.2217 3.4657 0.4530 H 1 UNK 0.1059 23 H5 0.2766 2.4327 1.8612 H 1 UNK 0.1059 24 H6 4.1230 0.3789 1.2553 H 1 UNK 0.0428 25 H7 5.1893 -0.4009 0.1116 H 1 UNK 0.0428 26 H8 4.4262 -1.3379 1.3737 H 1 UNK 0.0428 27 H9 2.4028 -2.0877 -1.6161 H 1 UNK 0.0428 28 H10 3.3772 -2.8420 -0.3773 H 1 UNK 0.0428 29 H11 4.1403 -1.9050 -1.6394 H 1 UNK 0.0428 30 H12 -1.6651 -1.9560 0.9464 H 1 UNK 0.0685 31 H13 -2.0637 1.8239 -0.8542 H 1 UNK 0.0685 32 H14 -4.0483 -2.3266 0.6933 H 1 UNK 0.0620 33 H15 -4.4466 1.4512 -1.1062 H 1 UNK 0.0620 34 H16 -5.4399 -0.6236 -0.3324 H 1 UNK 0.0618 @BOND 1 1 7 2 2 2 3 ar 3 2 5 ar 4 2 10 1 5 3 7 ar 6 3 8 1 7 4 6 1 8 4 11 1 9 4 12 1 10 5 6 ar 11 5 9 1 12 6 7 ar 13 8 13 ar 14 8 14 ar 15 13 15 ar 16 14 16 ar 17 15 17 ar 18 16 17 ar 19 9 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 @MOLECULE FDBD01200 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0121 -1.9815 -0.2722 O.2 1 UNK -0.2701 2 O1 1.0791 1.7927 0.1633 O.3 1 UNK -0.4943 3 N -4.1651 0.1012 0.2646 N.4 1 UNK 0.2413 4 N1 -0.4737 -0.0482 0.9249 N.am 1 UNK -0.3059 5 N2 5.1764 -1.7978 -0.2209 N.ar 1 UNK -0.1548 6 N3 5.7123 0.4442 -0.2607 N.ar 1 UNK -0.1547 7 N4 6.0971 -0.8339 -0.3004 N.ar 1 UNK -0.1956 8 C -2.7226 0.2569 0.0310 C.3 1 UNK -0.0045 9 C1 -2.5628 1.7738 -0.0924 C.3 1 UNK -0.0034 10 C2 -3.9281 2.2880 -0.5357 C.3 1 UNK -0.0074 11 C3 -4.8004 1.0494 -0.6539 C.3 1 UNK -0.0311 12 C4 -1.8632 -0.3125 1.1527 C.3 1 UNK 0.0548 13 C5 -4.6423 -1.2584 0.0425 C.3 1 UNK -0.0130 14 C6 -6.1224 -1.3636 0.2464 C.2 1 UNK -0.0465 15 C7 0.3546 -0.9174 0.2194 C.2 1 UNK 0.2479 16 C8 1.7781 -0.5117 0.0923 C.ar 1 UNK 0.0804 17 C9 -6.9835 -1.7410 -0.7055 C.2 1 UNK -0.0977 18 C10 2.0826 0.8626 0.0702 C.ar 1 UNK 0.1344 19 C11 2.7097 -1.5460 0.0037 C.ar 1 UNK -0.0168 20 C12 4.0372 -1.0942 -0.1150 C.ar 1 UNK 0.1135 21 C13 3.3999 1.3422 -0.0472 C.ar 1 UNK 0.0101 22 C14 4.3790 0.3355 -0.1400 C.ar 1 UNK 0.1160 23 C15 1.4702 3.1597 0.1333 C.3 1 UNK 0.0788 24 H -4.3946 0.2878 1.2408 H 1 UNK 0.2040 25 H1 -0.0877 0.7839 1.2826 H 1 UNK 0.1492 26 H2 7.0505 -1.0633 -0.3875 H 1 UNK 0.2125 27 H3 -2.3915 -0.2842 -0.8307 H 1 UNK 0.0867 28 H4 -1.8172 2.0140 -0.8213 H 1 UNK 0.0322 29 H5 -2.2495 2.2180 0.8292 H 1 UNK 0.0322 30 H6 -3.8532 2.7858 -1.4799 H 1 UNK 0.0319 31 H7 -4.3323 2.9976 0.1557 H 1 UNK 0.0319 32 H8 -5.8059 1.2586 -0.3539 H 1 UNK 0.0815 33 H9 -4.8695 0.6798 -1.6557 H 1 UNK 0.0815 34 H10 -2.1565 0.1355 2.0791 H 1 UNK 0.0518 35 H11 -2.0060 -1.3724 1.1847 H 1 UNK 0.0518 36 H12 -4.1497 -1.9156 0.7283 H 1 UNK 0.0861 37 H13 -4.4239 -1.5285 -0.9695 H 1 UNK 0.0861 38 H14 -6.5010 -1.1308 1.1778 H 1 UNK 0.0619 39 H15 -6.6382 -1.9808 -1.6480 H 1 UNK 0.0534 40 H16 -7.9930 -1.7923 -0.4972 H 1 UNK 0.0534 41 H17 2.4508 -2.5448 0.0233 H 1 UNK 0.0649 42 H18 3.6292 2.3483 -0.0639 H 1 UNK 0.0677 43 H19 0.6025 3.7807 0.2131 H 1 UNK 0.0660 44 H20 1.9734 3.3666 -0.7881 H 1 UNK 0.0660 45 H21 2.1290 3.3603 0.9523 H 1 UNK 0.0660 @BOND 1 1 15 2 2 2 18 1 3 2 23 1 4 3 8 1 5 3 11 1 6 3 13 1 7 4 12 1 8 4 15 am 9 5 7 ar 10 5 20 ar 11 6 7 ar 12 6 22 ar 13 8 9 1 14 8 12 1 15 9 10 1 16 10 11 1 17 13 14 1 18 14 17 2 19 15 16 1 20 16 18 ar 21 16 19 ar 22 18 21 ar 23 19 20 ar 24 20 22 ar 25 21 22 ar 26 3 24 1 27 4 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 17 39 1 42 17 40 1 43 19 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE FDBD01201 51 56 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2644 -2.9384 0.2748 O.3 1 UNK -0.3904 2 O1 -3.2456 2.5514 -0.4591 O.3 1 UNK -0.3527 3 N -1.3952 1.0413 -0.8573 N.4 1 UNK 0.2631 4 N1 1.7558 1.6435 0.0952 N.pl3 1 UNK -0.3234 5 C 0.8623 -0.5839 -0.0099 C.3 1 UNK 0.0525 6 C1 -1.4633 -1.2802 0.0583 C.3 1 UNK 0.0325 7 C2 -1.1502 -0.3883 -1.1870 C.3 1 UNK -0.0115 8 C3 -0.7847 1.3580 0.4755 C.3 1 UNK 0.0021 9 C4 -2.4150 -0.4686 0.9854 C.3 1 UNK -0.0152 10 C5 0.6608 0.8233 0.6392 C.3 1 UNK 0.0782 11 C6 -0.0627 -1.6084 0.6707 C.3 1 UNK 0.0751 12 C7 0.3312 -0.5682 -1.4468 C.3 1 UNK 0.0048 13 C8 -1.6503 0.7176 1.5970 C.3 1 UNK -0.0039 14 C9 -3.5436 0.1984 0.1482 C.3 1 UNK 0.0315 15 C10 -2.8746 1.2190 -0.8245 C.3 1 UNK 0.0858 16 C11 2.3547 -0.6203 -0.0123 C.ar 1 UNK -0.0156 17 C12 2.8209 0.7158 -0.0057 C.ar 1 UNK 0.0338 18 C13 -4.4193 -0.8196 -0.5832 C.3 1 UNK -0.0452 19 C14 3.2259 -1.6925 -0.0851 C.ar 1 UNK -0.0561 20 C15 2.0097 2.9970 0.5369 C.3 1 UNK 0.0012 21 C16 4.1809 0.9753 -0.0898 C.ar 1 UNK -0.0404 22 C17 -5.1221 -1.7432 0.3917 C.3 1 UNK -0.0647 23 C18 4.5936 -1.4250 -0.1531 C.ar 1 UNK -0.0614 24 C19 5.0666 -0.1041 -0.1592 C.ar 1 UNK -0.0600 25 H 1.1311 -3.1797 0.6373 H 1 UNK 0.2098 26 H1 -2.8274 3.1816 -1.0665 H 1 UNK 0.2154 27 H2 -0.9762 1.6692 -1.5433 H 1 UNK 0.2068 28 H3 -1.9698 -2.2015 -0.1409 H 1 UNK 0.0384 29 H4 -1.7575 -0.6576 -2.0258 H 1 UNK 0.0856 30 H5 -0.7503 2.4253 0.5435 H 1 UNK 0.0871 31 H6 -2.7972 -1.1461 1.7202 H 1 UNK 0.0314 32 H7 0.7327 0.8214 1.7068 H 1 UNK 0.0565 33 H8 0.0000 -1.5535 1.7374 H 1 UNK 0.0607 34 H9 0.5351 -1.4879 -1.9541 H 1 UNK 0.0330 35 H10 0.7687 0.1773 -2.0774 H 1 UNK 0.0330 36 H11 -2.3428 1.4388 1.9782 H 1 UNK 0.0323 37 H12 -1.0296 0.3852 2.4027 H 1 UNK 0.0323 38 H13 -4.2187 0.7098 0.8022 H 1 UNK 0.0384 39 H14 -3.2277 1.0356 -1.8178 H 1 UNK 0.1187 40 H15 -3.8041 -1.4039 -1.2351 H 1 UNK 0.0268 41 H16 -5.1624 -0.2876 -1.1397 H 1 UNK 0.0268 42 H17 2.8741 -2.6627 -0.0890 H 1 UNK 0.0621 43 H18 1.0915 3.5461 0.5498 H 1 UNK 0.0428 44 H19 2.6976 3.4680 -0.1339 H 1 UNK 0.0428 45 H20 2.4279 2.9783 1.5216 H 1 UNK 0.0428 46 H21 4.5319 1.9457 -0.1009 H 1 UNK 0.0636 47 H22 -4.3937 -2.2847 0.9583 H 1 UNK 0.0230 48 H23 -5.7370 -2.4317 -0.1493 H 1 UNK 0.0230 49 H24 -5.7318 -1.1652 1.0543 H 1 UNK 0.0230 50 H25 5.2648 -2.2075 -0.1994 H 1 UNK 0.0618 51 H26 6.0817 0.0730 -0.2157 H 1 UNK 0.0618 @BOND 1 1 11 1 2 2 15 1 3 3 7 1 4 3 8 1 5 3 15 1 6 4 10 1 7 4 17 1 8 4 20 1 9 5 10 1 10 5 11 1 11 5 12 1 12 5 16 1 13 6 7 1 14 6 9 1 15 6 11 1 16 7 12 1 17 8 10 1 18 8 13 1 19 9 13 1 20 9 14 1 21 14 15 1 22 14 18 1 23 16 17 ar 24 16 19 ar 25 17 21 ar 26 18 22 1 27 19 23 ar 28 21 24 ar 29 23 24 ar 30 1 25 1 31 2 26 1 32 3 27 1 33 6 28 1 34 7 29 1 35 8 30 1 36 9 31 1 37 10 32 1 38 11 33 1 39 12 34 1 40 12 35 1 41 13 36 1 42 13 37 1 43 14 38 1 44 15 39 1 45 18 40 1 46 18 41 1 47 19 42 1 48 20 43 1 49 20 44 1 50 20 45 1 51 21 46 1 52 22 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 24 51 1 @MOLECULE FDBD01202 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.1581 0.6365 -0.1109 O.2 1 UNK -0.2127 2 N -2.0379 1.5130 -0.2621 N.ar 1 UNK -0.1490 3 N1 -3.2109 -1.9107 0.3403 N.pl3 1 UNK -0.3501 4 N2 4.1438 -0.1678 0.0154 N.ar 1 UNK -0.2632 5 C -0.1146 0.1559 -0.0186 C.ar 1 UNK 0.0471 6 C1 1.3570 0.0439 -0.0064 C.ar 1 UNK -0.0093 7 C2 -0.9978 -0.9820 0.1793 C.ar 1 UNK -0.0177 8 C3 -0.6758 1.3575 -0.2333 C.ar 1 UNK 0.1737 9 C4 -2.3379 -0.8794 0.1591 C.ar 1 UNK 0.1411 10 C5 -2.9390 0.4783 -0.0809 C.ar 1 UNK 0.4271 11 C6 1.9703 -1.1336 -0.4185 C.ar 1 UNK -0.0357 12 C7 2.1348 1.1158 0.4167 C.ar 1 UNK -0.0357 13 C8 3.3546 -1.1882 -0.3891 C.ar 1 UNK 0.0281 14 C9 3.5115 0.9607 0.4089 C.ar 1 UNK 0.0281 15 H -2.3968 2.4158 -0.4214 H 1 UNK 0.4469 16 H1 -2.8713 -2.8207 0.5011 H 1 UNK 0.1426 17 H2 -4.1810 -1.7455 0.3104 H 1 UNK 0.1426 18 H3 -0.5769 -1.9100 0.3426 H 1 UNK 0.0647 19 H4 -0.0697 2.1799 -0.3795 H 1 UNK 0.1376 20 H5 1.4123 -1.9415 -0.7363 H 1 UNK 0.0639 21 H6 1.7004 1.9991 0.7268 H 1 UNK 0.0639 22 H7 3.8113 -2.0617 -0.6948 H 1 UNK 0.0830 23 H8 4.0901 1.7555 0.7228 H 1 UNK 0.0830 @BOND 1 1 10 2 2 2 8 ar 3 2 10 ar 4 3 9 1 5 4 13 ar 6 4 14 ar 7 5 6 1 8 5 7 ar 9 5 8 ar 10 6 11 ar 11 6 12 ar 12 7 9 ar 13 9 10 ar 14 11 13 ar 15 12 14 ar 16 2 15 1 17 3 16 1 18 3 17 1 19 7 18 1 20 8 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 @MOLECULE FDBD01203 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3765 0.6456 0.3982 O.3 1 UNK -0.4950 2 O1 0.4351 -1.5774 1.8889 O.3 1 UNK -0.5059 3 O2 -1.1022 -2.1355 -1.0958 O.2 1 UNK -0.2865 4 C 0.5001 -0.5950 -0.2983 C.ar 1 UNK 0.0638 5 C1 -0.8849 -1.0328 -0.5703 C.2 1 UNK 0.1966 6 C2 -2.0163 -0.1803 -0.2427 C.ar 1 UNK 0.0224 7 C3 1.0953 -0.8876 0.9164 C.ar 1 UNK 0.1311 8 C4 1.1743 0.1031 -1.2858 C.ar 1 UNK -0.0439 9 C5 3.0992 0.2357 0.1679 C.ar 1 UNK 0.1236 10 C6 2.4051 -0.4689 1.1515 C.ar 1 UNK 0.0222 11 C7 2.4837 0.5217 -1.0507 C.ar 1 UNK -0.0190 12 C8 -1.8030 1.0652 0.3484 C.ar 1 UNK -0.0509 13 C9 -3.3149 -0.6073 -0.5199 C.ar 1 UNK -0.0509 14 C10 -2.8882 1.8833 0.6624 C.ar 1 UNK -0.0611 15 C11 -4.4001 0.2110 -0.2058 C.ar 1 UNK -0.0611 16 C12 -4.1867 1.4562 0.3853 C.ar 1 UNK -0.0617 17 C13 5.0271 1.3629 -0.6497 C.3 1 UNK 0.0788 18 H -0.4450 -1.8646 1.7443 H 1 UNK 0.2922 19 H1 0.7133 0.3113 -2.1853 H 1 UNK 0.0627 20 H2 2.8605 -0.6805 2.0531 H 1 UNK 0.0691 21 H3 2.9973 1.0431 -1.7783 H 1 UNK 0.0654 22 H4 -0.8422 1.3813 0.5534 H 1 UNK 0.0625 23 H5 -3.4729 -1.5286 -0.9573 H 1 UNK 0.0625 24 H6 -2.7303 2.8046 1.0998 H 1 UNK 0.0618 25 H7 -5.3609 -0.1050 -0.4108 H 1 UNK 0.0618 26 H8 -4.9896 2.0615 0.6176 H 1 UNK 0.0618 27 H9 6.0178 1.6242 -0.3414 H 1 UNK 0.0660 28 H10 4.4752 2.2531 -0.8686 H 1 UNK 0.0660 29 H11 5.0761 0.7493 -1.5249 H 1 UNK 0.0660 @BOND 1 1 9 1 2 1 17 1 3 2 7 1 4 3 5 2 5 4 5 1 6 4 7 ar 7 4 8 ar 8 5 6 1 9 6 12 ar 10 6 13 ar 11 7 10 ar 12 8 11 ar 13 9 10 ar 14 9 11 ar 15 12 14 ar 16 13 15 ar 17 14 16 ar 18 15 16 ar 19 2 18 1 20 8 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 16 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @MOLECULE FDBD01204 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 N 5.2313 -1.2935 -0.5008 N.pl3 1 UNK -0.3260 2 N1 6.7273 1.2676 -0.3384 N.4 1 UNK 0.2349 3 C 4.1641 -1.1646 0.4811 C.3 1 UNK 0.0315 4 C1 2.7681 -1.1591 -0.1976 C.3 1 UNK -0.0085 5 C2 4.3556 0.1789 1.2299 C.3 1 UNK -0.0085 6 C3 2.3504 0.2984 -0.0992 C.ar 1 UNK -0.0424 7 C4 3.2259 1.0359 0.6864 C.ar 1 UNK -0.0424 8 C5 4.9959 -0.9021 -1.8822 C.3 1 UNK 0.0173 9 C6 5.0375 0.6322 -2.0135 C.3 1 UNK 0.0032 10 C7 6.4275 -1.8146 -0.1383 C.ar 1 UNK 0.0299 11 C8 1.2407 0.8955 -0.6994 C.ar 1 UNK -0.0583 12 C9 3.0292 2.4005 0.9032 C.ar 1 UNK -0.0583 13 C10 6.4754 1.1315 -1.7801 C.3 1 UNK -0.0305 14 C11 1.0390 2.2639 -0.4909 C.ar 1 UNK -0.0615 15 C12 1.9229 3.0076 0.3000 C.ar 1 UNK -0.0615 16 C13 7.4596 -1.9371 -1.0741 C.ar 1 UNK -0.0407 17 C14 6.6482 -2.2325 1.1781 C.ar 1 UNK -0.0407 18 C15 8.1647 1.0763 -0.0928 C.3 1 UNK -0.0348 19 C16 6.3063 2.6099 0.0934 C.3 1 UNK -0.0348 20 C17 8.7054 -2.4429 -0.6947 C.ar 1 UNK -0.0600 21 C18 7.8897 -2.7463 1.5610 C.ar 1 UNK -0.0600 22 C19 8.3839 0.4939 1.3159 C.3 1 UNK -0.0245 23 C20 6.1989 2.6748 1.6289 C.3 1 UNK -0.0245 24 C21 8.9223 -2.8451 0.6254 C.ar 1 UNK -0.0616 25 H 6.2014 0.5700 0.1881 H 1 UNK 0.2033 26 H1 4.2097 -1.9978 1.1509 H 1 UNK 0.0506 27 H2 2.0827 -1.7924 0.3259 H 1 UNK 0.0331 28 H3 2.7844 -1.5277 -1.2020 H 1 UNK 0.0331 29 H4 5.3084 0.6115 1.0064 H 1 UNK 0.0331 30 H5 4.3323 0.0756 2.2946 H 1 UNK 0.0331 31 H6 4.0353 -1.2576 -2.1917 H 1 UNK 0.0466 32 H7 5.7587 -1.3268 -2.5008 H 1 UNK 0.0466 33 H8 4.3861 1.0697 -1.2861 H 1 UNK 0.0332 34 H9 4.7184 0.9137 -2.9952 H 1 UNK 0.0332 35 H10 0.5889 0.3442 -1.2793 H 1 UNK 0.0620 36 H11 3.6801 2.9449 1.4906 H 1 UNK 0.0620 37 H12 7.1672 0.4296 -2.1969 H 1 UNK 0.0815 38 H13 6.5997 2.0838 -2.2519 H 1 UNK 0.0815 39 H14 0.2281 2.7313 -0.9257 H 1 UNK 0.0618 40 H15 1.7561 4.0164 0.4397 H 1 UNK 0.0618 41 H16 7.2996 -1.6515 -2.0528 H 1 UNK 0.0636 42 H17 5.8878 -2.1607 1.8722 H 1 UNK 0.0636 43 H18 8.6659 2.0186 -0.1689 H 1 UNK 0.0812 44 H19 8.5585 0.3969 -0.8196 H 1 UNK 0.0812 45 H20 5.3523 2.8347 -0.3360 H 1 UNK 0.0812 46 H21 7.0351 3.3223 -0.2326 H 1 UNK 0.0812 47 H22 9.4649 -2.5194 -1.3892 H 1 UNK 0.0618 48 H23 8.0438 -3.0526 2.5344 H 1 UNK 0.0618 49 H24 7.9916 1.1701 2.0464 H 1 UNK 0.0281 50 H25 9.4312 0.3543 1.4851 H 1 UNK 0.0281 51 H26 7.8813 -0.4474 1.3949 H 1 UNK 0.0281 52 H27 5.4720 1.9656 1.9659 H 1 UNK 0.0281 53 H28 5.9006 3.6590 1.9243 H 1 UNK 0.0281 54 H29 7.1495 2.4449 2.0630 H 1 UNK 0.0281 55 H30 9.8433 -3.2144 0.9088 H 1 UNK 0.0618 @BOND 1 1 3 1 2 8 1 1 3 1 10 1 4 13 2 1 5 2 18 1 6 2 19 1 7 3 4 1 8 3 5 1 9 4 6 1 10 5 7 1 11 7 6 ar 12 6 11 ar 13 7 12 ar 14 9 8 1 15 9 13 1 16 10 16 ar 17 10 17 ar 18 11 14 ar 19 12 15 ar 20 14 15 ar 21 16 20 ar 22 17 21 ar 23 18 22 1 24 19 23 1 25 20 24 ar 26 21 24 ar 27 2 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 15 40 1 43 16 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 23 53 1 56 23 54 1 57 24 55 1 @MOLECULE FDBD01205 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 F -6.0540 -4.1235 2.0313 F 1 UNK -0.2055 2 F1 -5.4568 4.7230 -0.9762 F 1 UNK -0.2055 3 N -1.5335 -0.1944 -0.0865 N.4 1 UNK 0.2462 4 N1 1.3199 -0.0809 -0.1540 N.pl3 1 UNK -0.2894 5 N2 3.3682 -1.1974 -0.2380 N.ar 1 UNK -0.1809 6 N3 3.2655 1.1601 0.1975 N.ar 1 UNK -0.1809 7 N4 5.3892 0.0463 0.1178 N.ar 1 UNK -0.1810 8 N5 5.4580 -2.2581 -0.3108 N.pl3 1 UNK -0.3098 9 N6 5.2574 2.3490 0.5401 N.pl3 1 UNK -0.3098 10 C -0.7503 -1.3943 -0.4067 C.3 1 UNK -0.0148 11 C1 -0.8490 0.9996 -0.5971 C.3 1 UNK -0.0148 12 C2 -2.8792 -0.2949 -0.6503 C.3 1 UNK 0.0310 13 C3 0.6415 -1.3264 0.2262 C.3 1 UNK 0.0552 14 C4 0.5402 1.1472 0.0284 C.3 1 UNK 0.0552 15 C5 -3.7345 -1.3256 0.0718 C.ar 1 UNK 0.0050 16 C6 -3.5736 1.0562 -0.7380 C.ar 1 UNK 0.0050 17 C7 2.7155 -0.0374 -0.0605 C.ar 1 UNK 0.2240 18 C8 -4.7332 -2.0111 -0.6198 C.ar 1 UNK -0.0502 19 C9 -4.3440 1.5153 0.3305 C.ar 1 UNK -0.0502 20 C10 -3.5192 -1.5852 1.4252 C.ar 1 UNK -0.0502 21 C11 -3.4395 1.8358 -1.8868 C.ar 1 UNK -0.0502 22 C12 -5.5167 -2.9563 0.0421 C.ar 1 UNK -0.0260 23 C13 -4.9801 2.7540 0.2500 C.ar 1 UNK -0.0260 24 C14 -4.3028 -2.5305 2.0872 C.ar 1 UNK -0.0260 25 C15 -4.0756 3.0745 -1.9674 C.ar 1 UNK -0.0260 26 C16 -5.3016 -3.2159 1.3957 C.ar 1 UNK 0.1234 27 C17 -4.8459 3.5335 -0.8989 C.ar 1 UNK 0.1234 28 C18 4.7018 -1.0792 -0.1349 C.ar 1 UNK 0.2213 29 C19 4.6057 1.1257 0.2723 C.ar 1 UNK 0.2213 30 C20 4.8619 -3.5280 -0.5859 C.3 1 UNK 0.0299 31 C21 4.5524 3.5785 0.7267 C.3 1 UNK 0.0299 32 C22 5.9435 -4.5527 -0.7081 C.2 1 UNK -0.0742 33 C23 5.5426 4.6682 0.9852 C.2 1 UNK -0.0742 34 C24 6.1601 -5.2824 -1.8084 C.2 1 UNK -0.1012 35 C25 5.5659 5.4070 2.1004 C.2 1 UNK -0.1012 36 H -1.6183 -0.1171 0.9270 H 1 UNK 0.2044 37 H1 6.4385 -2.2034 -0.2410 H 1 UNK 0.1492 38 H2 6.2400 2.3557 0.6010 H 1 UNK 0.1492 39 H3 -0.6481 -1.4722 -1.4690 H 1 UNK 0.0830 40 H4 -1.2612 -2.2491 -0.0153 H 1 UNK 0.0830 41 H5 -1.4325 1.8649 -0.3610 H 1 UNK 0.0830 42 H6 -0.7363 0.9002 -1.6565 H 1 UNK 0.0830 43 H7 -2.7562 -0.6443 -1.6541 H 1 UNK 0.0958 44 H8 0.5461 -1.3643 1.2913 H 1 UNK 0.0517 45 H9 1.2207 -2.1559 -0.1223 H 1 UNK 0.0517 46 H10 1.0522 1.9618 -0.4397 H 1 UNK 0.0517 47 H11 0.4293 1.3337 1.0762 H 1 UNK 0.0517 48 H12 -4.8924 -1.8189 -1.6212 H 1 UNK 0.0623 49 H13 -4.4433 0.9385 1.1805 H 1 UNK 0.0623 50 H14 -2.7803 -1.0780 1.9368 H 1 UNK 0.0623 51 H15 -2.8696 1.4961 -2.6772 H 1 UNK 0.0623 52 H16 -6.2555 -3.4636 -0.4696 H 1 UNK 0.0646 53 H17 -5.5500 3.0938 1.0404 H 1 UNK 0.0646 54 H18 -4.1435 -2.7227 3.0886 H 1 UNK 0.0646 55 H19 -3.9764 3.6513 -2.8174 H 1 UNK 0.0646 56 H20 4.3112 -3.4757 -1.5018 H 1 UNK 0.0506 57 H21 4.1958 -3.7960 0.2074 H 1 UNK 0.0506 58 H22 3.8895 3.4896 1.5619 H 1 UNK 0.0506 59 H23 3.9818 3.8065 -0.1493 H 1 UNK 0.0506 60 H24 6.5601 -4.7065 0.1050 H 1 UNK 0.0582 61 H25 6.2507 4.8622 0.2599 H 1 UNK 0.0582 62 H26 5.5616 -5.1534 -2.6392 H 1 UNK 0.0532 63 H27 6.9256 -5.9742 -1.8263 H 1 UNK 0.0532 64 H28 4.8719 5.2388 2.8454 H 1 UNK 0.0532 65 H29 6.2779 6.1451 2.2156 H 1 UNK 0.0532 @BOND 1 1 26 1 2 2 27 1 3 3 10 1 4 3 11 1 5 3 12 1 6 4 13 1 7 4 14 1 8 4 17 1 9 5 17 ar 10 5 28 ar 11 6 17 ar 12 6 29 ar 13 7 28 ar 14 7 29 ar 15 8 28 1 16 8 30 1 17 9 29 1 18 9 31 1 19 10 13 1 20 11 14 1 21 12 15 1 22 12 16 1 23 15 18 ar 24 15 20 ar 25 16 19 ar 26 16 21 ar 27 18 22 ar 28 19 23 ar 29 20 24 ar 30 21 25 ar 31 22 26 ar 32 23 27 ar 33 24 26 ar 34 25 27 ar 35 30 32 1 36 31 33 1 37 32 34 2 38 33 35 2 39 3 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 14 46 1 50 14 47 1 51 18 48 1 52 19 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 25 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 32 60 1 64 33 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 35 65 1 @MOLECULE FDBD01206 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0356 1.1007 1.0505 O.3 1 UNK -0.3877 2 C 1.6354 0.6219 0.6855 C.3 1 UNK 0.0001 3 C1 0.9499 -0.6847 0.2284 C.3 1 UNK -0.0298 4 C2 -0.5367 -0.7368 0.5949 C.3 1 UNK -0.0340 5 C3 -1.2670 0.4598 -0.0848 C.3 1 UNK -0.0314 6 C4 3.1147 0.3225 0.2896 C.3 1 UNK 0.0751 7 C5 0.9429 1.7915 -0.0340 C.3 1 UNK -0.0445 8 C6 1.8712 -1.7764 0.7623 C.3 1 UNK -0.0467 9 C7 -0.5746 1.8107 0.2245 C.3 1 UNK -0.0488 10 C8 3.2852 -1.1735 0.6654 C.3 1 UNK -0.0229 11 C9 -2.7809 0.4675 0.2806 C.3 1 UNK -0.0168 12 C10 -1.1880 -2.0604 0.1687 C.3 1 UNK -0.0460 13 C11 1.5504 0.8633 2.2213 C.3 1 UNK -0.0567 14 C12 -2.6644 -2.0887 0.5526 C.3 1 UNK -0.0312 15 C13 -3.4081 -0.8944 0.0140 C.2 1 UNK -0.0701 16 C14 3.4663 0.5467 -1.1864 C.3 1 UNK -0.0055 17 C15 -3.5205 1.6101 -0.4519 C.3 1 UNK -0.0460 18 C16 -5.0323 1.4183 -0.4409 C.3 1 UNK -0.0491 19 C17 -4.5742 -1.0426 -0.6392 C.2 1 UNK -0.0845 20 C18 -5.4145 0.1028 -1.1118 C.3 1 UNK -0.0345 21 C19 4.8808 0.1530 -1.4650 C.2 1 UNK -0.0884 22 C20 5.2289 -0.8115 -2.3241 C.2 1 UNK -0.1025 23 H 3.8495 0.9888 1.9959 H 1 UNK 0.2102 24 H1 0.8571 -0.7996 -0.8314 H 1 UNK 0.0310 25 H2 -0.6232 -0.6699 1.6593 H 1 UNK 0.0307 26 H3 -1.1984 0.3273 -1.1443 H 1 UNK 0.0309 27 H4 1.1129 1.6989 -1.0864 H 1 UNK 0.0272 28 H5 1.3543 2.7032 0.3459 H 1 UNK 0.0272 29 H6 1.7957 -2.6603 0.1641 H 1 UNK 0.0269 30 H7 1.6210 -2.0655 1.7617 H 1 UNK 0.0269 31 H8 -0.7405 2.0492 1.2543 H 1 UNK 0.0268 32 H9 -0.9984 2.5413 -0.4324 H 1 UNK 0.0268 33 H10 3.7876 -1.2613 1.6061 H 1 UNK 0.0293 34 H11 3.8705 -1.6876 -0.0681 H 1 UNK 0.0293 35 H12 -2.8779 0.6574 1.3291 H 1 UNK 0.0348 36 H13 -0.6844 -2.8707 0.6532 H 1 UNK 0.0271 37 H14 -1.1092 -2.1537 -0.8943 H 1 UNK 0.0271 38 H15 2.0288 0.0565 2.7362 H 1 UNK 0.0236 39 H16 0.5236 0.9167 2.5177 H 1 UNK 0.0236 40 H17 2.0404 1.7826 2.4655 H 1 UNK 0.0236 41 H18 -2.7443 -2.0936 1.6196 H 1 UNK 0.0310 42 H19 -3.1003 -2.9693 0.1290 H 1 UNK 0.0310 43 H20 3.3380 1.5822 -1.4234 H 1 UNK 0.0335 44 H21 2.8192 -0.0579 -1.7869 H 1 UNK 0.0335 45 H22 -3.1848 1.6424 -1.4674 H 1 UNK 0.0271 46 H23 -3.3019 2.5238 0.0602 H 1 UNK 0.0271 47 H24 -5.4928 2.2279 -0.9677 H 1 UNK 0.0268 48 H25 -5.3686 1.3966 0.5746 H 1 UNK 0.0268 49 H26 -4.9091 -2.0008 -0.8254 H 1 UNK 0.0572 50 H27 -5.2900 0.2073 -2.1694 H 1 UNK 0.0307 51 H28 -6.4314 -0.1108 -0.8566 H 1 UNK 0.0307 52 H29 5.6323 0.6541 -0.9659 H 1 UNK 0.0567 53 H30 4.5010 -1.3313 -2.8389 H 1 UNK 0.0532 54 H31 6.2253 -1.0358 -2.4720 H 1 UNK 0.0532 @BOND 1 1 6 1 2 2 3 1 3 2 6 1 4 2 7 1 5 2 13 1 6 3 4 1 7 3 8 1 8 4 5 1 9 4 12 1 10 5 9 1 11 5 11 1 12 6 10 1 13 6 16 1 14 7 9 1 15 8 10 1 16 11 15 1 17 11 17 1 18 12 14 1 19 14 15 1 20 15 19 2 21 16 21 1 22 17 18 1 23 18 20 1 24 19 20 1 25 21 22 2 26 1 23 1 27 3 24 1 28 4 25 1 29 5 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 22 54 1 @MOLECULE FDBD01207 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2505 -1.8431 0.2445 O.3 1 UNK -0.4603 2 O1 -1.0919 -3.8768 -0.8398 O.2 1 UNK -0.2512 3 N 2.9961 0.1862 -0.8795 N.4 1 UNK 0.2329 4 C -0.0640 0.2905 -0.2709 C.3 1 UNK 0.0626 5 C1 0.7046 0.9551 -1.4905 C.3 1 UNK 0.0071 6 C2 -0.5390 -1.1487 -0.7866 C.3 1 UNK 0.1165 7 C3 2.0301 0.3105 -1.9733 C.3 1 UNK -0.0230 8 C4 -1.2876 1.2090 0.0406 C.ar 1 UNK -0.0332 9 C5 0.8359 0.0498 0.9790 C.ar 1 UNK -0.0332 10 C6 -1.3909 -1.1708 -2.0758 C.3 1 UNK -0.0173 11 C7 2.6639 1.1620 -3.0777 C.3 1 UNK -0.0216 12 C8 -2.1674 0.7824 0.9878 C.ar 1 UNK -0.0576 13 C9 0.8911 1.0382 1.9152 C.ar 1 UNK -0.0576 14 C10 -1.3912 2.3741 -0.6557 C.ar 1 UNK -0.0576 15 C11 1.5078 -1.1331 1.0535 C.ar 1 UNK -0.0576 16 C12 -2.6712 -0.3535 -1.9287 C.3 1 UNK -0.0619 17 C13 3.3370 1.5049 -0.3489 C.3 1 UNK -0.0431 18 C14 4.1978 -0.5085 -1.3379 C.3 1 UNK -0.0431 19 C15 -3.2604 1.6029 1.2664 C.ar 1 UNK -0.0615 20 C16 1.6962 0.8229 3.0338 C.ar 1 UNK -0.0615 21 C17 -2.4843 3.1948 -0.3769 C.ar 1 UNK -0.0615 22 C18 2.3126 -1.3484 2.1722 C.ar 1 UNK -0.0615 23 C19 -1.6520 -3.1066 -0.0714 C.2 1 UNK 0.3042 24 C20 -3.4188 2.8090 0.5841 C.ar 1 UNK -0.0617 25 C21 2.4068 -0.3703 3.1624 C.ar 1 UNK -0.0617 26 C22 -2.9105 -3.4326 0.6744 C.3 1 UNK 0.0332 27 H 2.5718 -0.3625 -0.1317 H 1 UNK 0.2030 28 H1 0.9279 1.9634 -1.2107 H 1 UNK 0.0333 29 H2 0.0377 0.8306 -2.3179 H 1 UNK 0.0333 30 H3 0.3786 -1.6371 -1.0404 H 1 UNK 0.0746 31 H4 1.7897 -0.6641 -2.3439 H 1 UNK 0.0849 32 H5 -1.6516 -2.1840 -2.3003 H 1 UNK 0.0298 33 H6 -0.8104 -0.7371 -2.8631 H 1 UNK 0.0298 34 H7 2.8977 2.1317 -2.6906 H 1 UNK 0.0284 35 H8 1.9765 1.2592 -3.8919 H 1 UNK 0.0284 36 H9 3.5602 0.6899 -3.4220 H 1 UNK 0.0284 37 H10 -2.0309 -0.1138 1.4809 H 1 UNK 0.0621 38 H11 0.3570 1.9138 1.8009 H 1 UNK 0.0621 39 H12 -0.6881 2.6401 -1.3627 H 1 UNK 0.0621 40 H13 1.4244 -1.8436 0.3097 H 1 UNK 0.0621 41 H14 -3.2709 -0.7679 -1.1454 H 1 UNK 0.0231 42 H15 -3.2181 -0.3788 -2.8480 H 1 UNK 0.0231 43 H16 -2.4223 0.6593 -1.6895 H 1 UNK 0.0231 44 H17 3.7841 2.0954 -1.1211 H 1 UNK 0.0777 45 H18 4.0272 1.3958 0.4615 H 1 UNK 0.0777 46 H19 2.4493 1.9888 0.0014 H 1 UNK 0.0777 47 H20 4.6569 0.0539 -2.1239 H 1 UNK 0.0777 48 H21 3.9318 -1.4789 -1.7020 H 1 UNK 0.0777 49 H22 4.8843 -0.6090 -0.5233 H 1 UNK 0.0777 50 H23 -3.9519 1.3176 1.9774 H 1 UNK 0.0618 51 H24 1.7660 1.5465 3.7663 H 1 UNK 0.0618 52 H25 -2.6015 4.0873 -0.8816 H 1 UNK 0.0618 53 H26 2.8384 -2.2313 2.2674 H 1 UNK 0.0618 54 H27 -4.2275 3.4161 0.7903 H 1 UNK 0.0618 55 H28 3.0023 -0.5296 3.9901 H 1 UNK 0.0618 56 H29 -3.1949 -2.5955 1.2772 H 1 UNK 0.0342 57 H30 -2.7433 -4.2833 1.3015 H 1 UNK 0.0342 58 H31 -3.6918 -3.6517 -0.0230 H 1 UNK 0.0342 @BOND 1 1 6 1 2 1 23 1 3 2 23 2 4 3 7 1 5 3 17 1 6 3 18 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 9 1 11 5 7 1 12 6 10 1 13 7 11 1 14 8 12 ar 15 8 14 ar 16 9 13 ar 17 9 15 ar 18 10 16 1 19 12 19 ar 20 13 20 ar 21 14 21 ar 22 15 22 ar 23 19 24 ar 24 20 25 ar 25 21 24 ar 26 22 25 ar 27 23 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 17 45 1 47 17 46 1 48 18 47 1 49 18 48 1 50 18 49 1 51 19 50 1 52 20 51 1 53 21 52 1 54 22 53 1 55 24 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @MOLECULE FDBD01208 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7476 2.5568 0.0106 O.2 1 UNK -0.2079 2 N -0.4496 0.1996 -0.1502 N.ar 1 UNK 0.1339 3 N1 -1.3788 -0.8522 -0.0876 N.ar 1 UNK 0.0238 4 C -2.6144 -0.2849 0.2095 C.ar 1 UNK 0.2552 5 C1 0.9505 0.0131 -0.0389 C.ar 1 UNK 0.2755 6 C2 -1.1459 1.4035 -0.0022 C.ar 1 UNK 0.4776 7 C3 -2.5643 1.0522 0.2622 C.ar 1 UNK 0.1313 8 C4 -1.2670 -1.9401 -1.0536 C.3 1 UNK 0.2035 9 C5 -3.8420 -1.1100 0.3826 C.3 1 UNK 0.0271 10 C6 1.8282 1.0486 -0.3757 C.ar 1 UNK 0.0157 11 C7 1.4658 -1.2075 0.4090 C.ar 1 UNK 0.0157 12 C8 3.2065 0.8655 -0.2660 C.ar 1 UNK -0.0553 13 C9 2.8442 -1.3906 0.5189 C.ar 1 UNK -0.0553 14 C10 3.7145 -0.3540 0.1814 C.ar 1 UNK -0.0613 15 H -3.3454 1.7007 0.4472 H 1 UNK 0.0788 16 H1 -0.2423 -2.2354 -1.1412 H 1 UNK 0.1058 17 H2 -1.6257 -1.6097 -2.0060 H 1 UNK 0.1058 18 H3 -1.8511 -2.7730 -0.7219 H 1 UNK 0.1058 19 H4 -3.5910 -2.1462 0.2920 H 1 UNK 0.0338 20 H5 -4.5563 -0.8489 -0.3701 H 1 UNK 0.0338 21 H6 -4.2607 -0.9278 1.3503 H 1 UNK 0.0338 22 H7 1.4545 1.9518 -0.7067 H 1 UNK 0.0685 23 H8 0.8237 -1.9757 0.6592 H 1 UNK 0.0685 24 H9 3.8504 1.6323 -0.5158 H 1 UNK 0.0620 25 H10 3.2201 -2.2929 0.8499 H 1 UNK 0.0620 26 H11 4.7343 -0.4894 0.2628 H 1 UNK 0.0618 @BOND 1 1 6 2 2 2 3 ar 3 2 5 1 4 2 6 ar 5 3 4 ar 6 3 8 1 7 4 7 ar 8 4 9 1 9 5 10 ar 10 5 11 ar 11 6 7 ar 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 13 14 ar 16 7 15 1 17 8 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 @MOLECULE FDBD01209 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.0136 -0.9758 0.2639 O.3 1 UNK -0.3914 2 O1 -5.0085 1.1099 -2.0222 O.3 1 UNK -0.3871 3 C 1.3134 -0.8998 -0.4527 C.3 1 UNK -0.0225 4 C1 2.6236 -0.0775 -0.5145 C.3 1 UNK -0.0325 5 C2 0.5239 -0.0454 0.5697 C.3 1 UNK -0.0139 6 C3 2.1423 1.3918 -0.5187 C.3 1 UNK -0.0489 7 C4 0.7133 1.3829 0.0551 C.3 1 UNK -0.0457 8 C5 1.4812 -2.3200 0.1243 C.3 1 UNK -0.0465 9 C6 3.5697 -0.3947 -1.6636 C.3 1 UNK -0.0405 10 C7 -0.8349 -0.6323 0.8405 C.2 1 UNK -0.0659 11 C8 0.6290 -0.9800 -1.8415 C.3 1 UNK -0.0588 12 C9 0.1237 -2.9572 0.4721 C.3 1 UNK -0.0488 13 C10 -0.7640 -2.0582 1.3480 C.3 1 UNK -0.0312 14 C11 4.8593 0.4522 -1.6272 C.3 1 UNK -0.0502 15 C12 3.9424 -1.8826 -1.6421 C.3 1 UNK -0.0621 16 C13 -1.9995 0.0083 0.6701 C.2 1 UNK -0.0620 17 C14 5.6959 0.3488 -0.3450 C.3 1 UNK -0.0526 18 C15 6.9216 1.2679 -0.3395 C.3 1 UNK -0.0507 19 C16 -3.2801 -0.5918 0.9502 C.2 1 UNK -0.0582 20 C17 7.7998 1.1113 0.9173 C.3 1 UNK -0.0467 21 C18 -4.4471 0.0494 0.7796 C.2 1 UNK -0.0399 22 C19 -5.7709 -0.6241 1.0420 C.3 1 UNK -0.0011 23 C20 -4.5352 1.4241 0.2914 C.2 1 UNK -0.0229 24 C21 8.2912 -0.3235 1.1154 C.3 1 UNK -0.0627 25 C22 7.0181 1.5620 2.1543 C.3 1 UNK -0.0627 26 C23 -6.7460 -0.4570 -0.1257 C.3 1 UNK 0.0619 27 C24 -5.5365 1.6622 -0.8154 C.3 1 UNK 0.0822 28 C25 -6.8931 1.0201 -0.5075 C.3 1 UNK 0.0037 29 C26 -3.8191 2.4288 0.8218 C.2 1 UNK -0.0928 30 H -7.9200 -1.9106 0.5054 H 1 UNK 0.2098 31 H1 -4.1498 1.5174 -2.2157 H 1 UNK 0.2102 32 H2 3.2467 -0.3225 0.3201 H 1 UNK 0.0309 33 H3 0.8592 -0.0353 1.5857 H 1 UNK 0.0351 34 H4 2.1378 1.7769 -1.5170 H 1 UNK 0.0268 35 H5 2.7900 2.0138 0.0631 H 1 UNK 0.0268 36 H6 0.6206 2.0892 0.8535 H 1 UNK 0.0271 37 H7 -0.0220 1.6572 -0.6723 H 1 UNK 0.0271 38 H8 2.0763 -2.2656 1.0119 H 1 UNK 0.0271 39 H9 1.9546 -2.9279 -0.6181 H 1 UNK 0.0271 40 H10 3.0492 -0.1524 -2.5665 H 1 UNK 0.0301 41 H11 0.5137 0.0064 -2.2398 H 1 UNK 0.0235 42 H12 -0.3326 -1.4381 -1.7393 H 1 UNK 0.0235 43 H13 1.2336 -1.5637 -2.5039 H 1 UNK 0.0235 44 H14 0.3027 -3.8723 0.9969 H 1 UNK 0.0268 45 H15 -0.3971 -3.1156 -0.4491 H 1 UNK 0.0268 46 H16 -1.7534 -2.4654 1.3637 H 1 UNK 0.0310 47 H17 -0.3310 -2.0316 2.3261 H 1 UNK 0.0310 48 H18 4.5813 1.4775 -1.7549 H 1 UNK 0.0268 49 H19 5.4801 0.0662 -2.4086 H 1 UNK 0.0268 50 H20 4.4614 -2.1072 -0.7337 H 1 UNK 0.0233 51 H21 4.5732 -2.1044 -2.4775 H 1 UNK 0.0233 52 H22 3.0526 -2.4740 -1.7001 H 1 UNK 0.0233 53 H23 -1.9787 0.9793 0.3211 H 1 UNK 0.0617 54 H24 6.0301 -0.6621 -0.2392 H 1 UNK 0.0265 55 H25 5.0687 0.6557 0.4657 H 1 UNK 0.0265 56 H26 6.5850 2.2821 -0.3936 H 1 UNK 0.0268 57 H27 7.5238 0.9956 -1.1810 H 1 UNK 0.0268 58 H28 -3.3007 -1.5628 1.2993 H 1 UNK 0.0620 59 H29 8.6632 1.7279 0.7786 H 1 UNK 0.0295 60 H30 -6.2076 -0.1954 1.9197 H 1 UNK 0.0338 61 H31 -5.5875 -1.6705 1.1697 H 1 UNK 0.0338 62 H32 7.4518 -0.9715 1.2578 H 1 UNK 0.0232 63 H33 8.9258 -0.3676 1.9758 H 1 UNK 0.0232 64 H34 8.8398 -0.6351 0.2512 H 1 UNK 0.0232 65 H35 6.1586 0.9372 2.2803 H 1 UNK 0.0232 66 H36 6.7054 2.5775 2.0282 H 1 UNK 0.0232 67 H37 7.6439 1.4863 3.0189 H 1 UNK 0.0232 68 H38 -6.3692 -0.9862 -0.9759 H 1 UNK 0.0597 69 H39 -5.6970 2.7157 -0.9120 H 1 UNK 0.0644 70 H40 -7.3489 1.5450 0.3059 H 1 UNK 0.0318 71 H41 -7.4982 1.0790 -1.3880 H 1 UNK 0.0318 72 H42 -3.1421 2.2374 1.5769 H 1 UNK 0.0538 73 H43 -3.9458 3.3923 0.4743 H 1 UNK 0.0538 @BOND 1 1 26 1 2 2 27 1 3 3 4 1 4 3 5 1 5 3 8 1 6 3 11 1 7 4 6 1 8 4 9 1 9 5 7 1 10 5 10 1 11 6 7 1 12 8 12 1 13 9 14 1 14 9 15 1 15 10 13 1 16 10 16 2 17 12 13 1 18 14 17 1 19 16 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 20 24 1 24 20 25 1 25 21 22 1 26 21 23 1 27 22 26 1 28 23 27 1 29 23 29 2 30 26 28 1 31 27 28 1 32 1 30 1 33 2 31 1 34 4 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 13 46 1 49 13 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 20 59 1 62 22 60 1 63 22 61 1 64 24 62 1 65 24 63 1 66 24 64 1 67 25 65 1 68 25 66 1 69 25 67 1 70 26 68 1 71 27 69 1 72 28 70 1 73 28 71 1 74 29 72 1 75 29 73 1 @MOLECULE FDBD01210 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3059 -1.0873 -2.0291 O.2 1 UNK -0.2744 2 O1 2.7577 2.6326 0.2464 O.2 1 UNK -0.2754 3 N 2.0107 0.7461 -0.8436 N.am 1 UNK -0.2557 4 C 0.3585 -0.7975 0.1922 C.3 1 UNK 0.0724 5 C1 1.0586 -0.3236 1.4858 C.3 1 UNK -0.0267 6 C2 0.2611 -2.3406 0.2263 C.3 1 UNK -0.0378 7 C3 -1.0617 -0.2206 0.0556 C.ar 1 UNK -0.0324 8 C4 1.3047 1.1772 1.4660 C.3 1 UNK 0.0256 9 C5 1.2685 -0.4253 -0.9899 C.2 1 UNK 0.2297 10 C6 2.1041 1.5898 0.2569 C.2 1 UNK 0.2193 11 C7 1.6275 -2.9715 0.3929 C.3 1 UNK -0.0640 12 C8 -1.3908 0.5452 -1.0579 C.ar 1 UNK -0.0576 13 C9 -2.0052 -0.4691 1.0470 C.ar 1 UNK -0.0576 14 C10 -2.6780 1.0683 -1.1813 C.ar 1 UNK -0.0615 15 C11 -3.2925 0.0537 0.9234 C.ar 1 UNK -0.0615 16 C12 -3.6289 0.8225 -0.1908 C.ar 1 UNK -0.0617 17 H 2.5421 1.0123 -1.6285 H 1 UNK 0.1575 18 H1 1.9971 -0.8290 1.5789 H 1 UNK 0.0283 19 H2 0.4217 -0.5494 2.3154 H 1 UNK 0.0283 20 H3 -0.1723 -2.6834 -0.6900 H 1 UNK 0.0276 21 H4 -0.3469 -2.6236 1.0601 H 1 UNK 0.0276 22 H5 1.8424 1.4531 2.3490 H 1 UNK 0.0359 23 H6 0.3570 1.6724 1.4269 H 1 UNK 0.0359 24 H7 2.2496 -2.6984 -0.4337 H 1 UNK 0.0230 25 H8 1.5270 -4.0362 0.4272 H 1 UNK 0.0230 26 H9 2.0715 -2.6257 1.3030 H 1 UNK 0.0230 27 H10 -0.6857 0.7256 -1.7896 H 1 UNK 0.0621 28 H11 -1.7538 -1.0379 1.8706 H 1 UNK 0.0621 29 H12 -2.9268 1.6373 -2.0055 H 1 UNK 0.0618 30 H13 -3.9960 -0.1283 1.6562 H 1 UNK 0.0618 31 H14 -4.5812 1.2094 -0.2823 H 1 UNK 0.0618 @BOND 1 1 9 2 2 2 10 2 3 3 9 am 4 3 10 am 5 4 5 1 6 4 6 1 7 4 7 1 8 4 9 1 9 5 8 1 10 6 11 1 11 7 12 ar 12 7 13 ar 13 8 10 1 14 12 14 ar 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 3 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 8 22 1 24 8 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 32 16 31 1 @MOLECULE FDBD01211 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 N 6.0310 -2.9802 0.0001 N.ar 1 UNK -0.2160 2 N1 3.6785 -0.2428 0.0001 N.2 1 UNK -0.1458 3 N2 3.6888 1.1045 -0.0001 N.2 1 UNK -0.1492 4 N3 3.6996 -2.9919 0.0002 N.pl3 1 UNK -0.3414 5 N4 8.3642 -3.0445 0.0000 N.pl3 1 UNK -0.3431 6 C 4.8505 -0.9079 0.0001 C.ar 1 UNK 0.1256 7 C1 4.8622 -2.3055 0.0001 C.ar 1 UNK 0.1456 8 C2 6.0660 -0.2187 0.0000 C.ar 1 UNK -0.0279 9 C3 7.2624 -0.9385 -0.0000 C.ar 1 UNK -0.0199 10 C4 7.2160 -2.3347 0.0000 C.ar 1 UNK 0.1184 11 C5 2.5167 1.7687 0.0000 C.ar 1 UNK 0.0862 12 C6 1.3022 1.0755 0.0003 C.ar 1 UNK -0.0345 13 C7 2.5168 3.1660 -0.0002 C.ar 1 UNK -0.0345 14 C8 0.0935 1.7765 0.0004 C.ar 1 UNK -0.0597 15 C9 1.3090 3.8685 -0.0002 C.ar 1 UNK -0.0597 16 C10 0.0968 3.1737 0.0001 C.ar 1 UNK -0.0616 17 H 3.7092 -3.9764 0.0002 H 1 UNK 0.1438 18 H1 2.8422 -2.5080 0.0003 H 1 UNK 0.1438 19 H2 8.3346 -4.0286 0.0000 H 1 UNK 0.1437 20 H3 9.2312 -2.5781 0.0000 H 1 UNK 0.1437 21 H4 6.0793 0.8132 -0.0001 H 1 UNK 0.0641 22 H5 8.1691 -0.4456 -0.0000 H 1 UNK 0.0652 23 H6 1.2986 0.0435 0.0004 H 1 UNK 0.0639 24 H7 3.4114 3.6805 -0.0003 H 1 UNK 0.0639 25 H8 -0.8014 1.2624 0.0007 H 1 UNK 0.0618 26 H9 1.3123 4.9005 -0.0004 H 1 UNK 0.0618 27 H10 -0.7955 3.6922 0.0001 H 1 UNK 0.0618 @BOND 1 7 1 ar 2 1 10 ar 3 2 3 2 4 6 2 1 5 3 11 1 6 7 4 1 7 10 5 1 8 6 7 ar 9 6 8 ar 10 8 9 ar 11 9 10 ar 12 11 12 ar 13 11 13 ar 14 12 14 ar 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 8 21 1 23 9 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 16 27 1 @MOLECULE FDBD01212 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2901 -0.3443 0.0069 O.3 1 UNK -0.3950 2 O1 -2.6897 0.7249 -0.0001 O.co2 1 UNK -0.5498 3 O2 -1.6638 -1.3151 -0.0187 O.co2 1 UNK -0.5498 4 C 0.8979 -0.2325 0.0366 C.3 1 UNK -0.0246 5 C1 -0.3372 0.6592 0.0112 C.3 1 UNK -0.0111 6 C2 2.1959 0.5620 -0.0371 C.3 1 UNK 0.0445 7 C3 -1.6932 -0.0541 0.0011 C.2 1 UNK 0.0418 8 H 4.1226 0.1514 -0.0394 H 1 UNK 0.2094 9 H1 0.8564 -0.8993 -0.7992 H 1 UNK 0.0291 10 H2 0.8952 -0.7634 0.9656 H 1 UNK 0.0291 11 H3 -0.2823 1.2662 -0.8682 H 1 UNK 0.0325 12 H4 -0.3112 1.2066 0.9302 H 1 UNK 0.0325 13 H5 2.2259 1.1181 -0.9507 H 1 UNK 0.0557 14 H6 2.2535 1.2421 0.7869 H 1 UNK 0.0557 @BOND 1 1 6 1 2 2 7 ar 3 3 7 ar 4 4 5 1 5 4 6 1 6 5 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBD01213 51 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9199 0.1999 1.4739 O.3 1 UNK -0.4799 2 O1 -2.2079 -1.8086 0.4126 O.3 1 UNK -0.4536 3 O2 -2.1515 2.6925 0.6363 O.3 1 UNK -0.4223 4 O3 -2.5647 -3.8122 -0.6803 O.2 1 UNK -0.2511 5 O4 -3.2019 1.4418 -1.0403 O.2 1 UNK -0.2507 6 N 4.1477 -0.4500 0.2841 N.4 1 UNK 0.2359 7 C 1.2935 -0.5616 0.8011 C.3 1 UNK 0.0564 8 C1 1.9796 -1.4478 -0.2497 C.3 1 UNK 0.0340 9 C2 3.1773 -0.6232 -0.8238 C.3 1 UNK -0.0097 10 C3 -0.0929 -1.0065 1.3227 C.3 1 UNK 0.1512 11 C4 2.2883 -0.2533 1.9375 C.3 1 UNK 0.0015 12 C5 0.8607 0.7046 0.1389 C.ar 1 UNK 0.0121 13 C6 2.7205 0.7076 -1.5147 C.3 1 UNK 0.0165 14 C7 3.6224 0.3112 1.4220 C.3 1 UNK -0.0309 15 C8 1.5171 1.3590 -0.8879 C.ar 1 UNK -0.0345 16 C9 -0.8050 -2.0598 0.4343 C.3 1 UNK 0.1587 17 C10 1.0010 -1.9396 -1.2855 C.2 1 UNK -0.0751 18 C11 -0.3687 1.1073 0.6101 C.ar 1 UNK 0.1673 19 C12 -0.2763 -2.1987 -0.9686 C.2 1 UNK -0.0438 20 C13 5.4405 0.0675 -0.1519 C.3 1 UNK -0.0428 21 C14 0.9436 2.5412 -1.3589 C.ar 1 UNK -0.0544 22 C15 -0.9502 2.2748 0.1670 C.ar 1 UNK 0.1733 23 C16 -0.2727 3.0046 -0.8182 C.ar 1 UNK -0.0153 24 C17 -2.9727 -2.7734 -0.1788 C.2 1 UNK 0.3046 25 C18 -4.4170 -2.3768 -0.1279 C.3 1 UNK 0.0333 26 C19 -3.2572 2.1910 -0.0741 C.2 1 UNK 0.3093 27 C20 -4.5335 2.7086 0.5198 C.3 1 UNK 0.0336 28 H 4.3065 -1.3991 0.6225 H 1 UNK 0.2034 29 H1 2.3619 -2.3501 0.1798 H 1 UNK 0.0408 30 H2 3.6571 -1.1449 -1.6254 H 1 UNK 0.0860 31 H3 0.0522 -1.5040 2.2588 H 1 UNK 0.0783 32 H4 2.4842 -1.1573 2.4754 H 1 UNK 0.0327 33 H5 1.8428 0.4914 2.5635 H 1 UNK 0.0327 34 H6 2.4880 0.4903 -2.5363 H 1 UNK 0.0368 35 H7 3.5301 1.3987 -1.4058 H 1 UNK 0.0368 36 H8 3.4716 1.3256 1.1169 H 1 UNK 0.0815 37 H9 4.3350 0.2435 2.2173 H 1 UNK 0.0815 38 H10 -0.5904 -3.0010 0.8959 H 1 UNK 0.0817 39 H11 1.3199 -2.0796 -2.2570 H 1 UNK 0.0575 40 H12 -0.9208 -2.5047 -1.7143 H 1 UNK 0.0607 41 H13 5.3203 1.0662 -0.5165 H 1 UNK 0.0778 42 H14 5.8281 -0.5530 -0.9327 H 1 UNK 0.0778 43 H15 6.1210 0.0687 0.6738 H 1 UNK 0.0778 44 H16 1.4119 3.0779 -2.1057 H 1 UNK 0.0622 45 H17 -0.6705 3.8959 -1.1535 H 1 UNK 0.0656 46 H18 -4.5096 -1.4291 0.3601 H 1 UNK 0.0342 47 H19 -4.9703 -3.1137 0.4160 H 1 UNK 0.0342 48 H20 -4.8023 -2.3045 -1.1235 H 1 UNK 0.0342 49 H21 -4.3084 3.3417 1.3525 H 1 UNK 0.0342 50 H22 -5.1331 1.8858 0.8492 H 1 UNK 0.0342 51 H23 -5.0696 3.2675 -0.2186 H 1 UNK 0.0342 @BOND 1 1 10 1 2 1 18 1 3 2 16 1 4 2 24 1 5 3 22 1 6 3 26 1 7 4 24 2 8 5 26 2 9 6 9 1 10 6 14 1 11 6 20 1 12 7 8 1 13 7 10 1 14 7 11 1 15 7 12 1 16 8 9 1 17 8 17 1 18 9 13 1 19 10 16 1 20 11 14 1 21 12 15 ar 22 12 18 ar 23 13 15 1 24 15 21 ar 25 16 19 1 26 17 19 2 27 18 22 ar 28 21 23 ar 29 22 23 ar 30 24 25 1 31 26 27 1 32 6 28 1 33 8 29 1 34 9 30 1 35 10 31 1 36 11 32 1 37 11 33 1 38 13 34 1 39 13 35 1 40 14 36 1 41 14 37 1 42 16 38 1 43 17 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 27 51 1 @MOLECULE FDBD01214 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7152 -1.3945 -0.2656 N.4 1 UNK 0.2296 2 C 0.3906 1.9276 -0.4078 C.3 1 UNK -0.0286 3 C1 1.9428 0.8837 0.8076 C.3 1 UNK 0.0029 4 C2 0.0086 0.4283 -0.5933 C.3 1 UNK 0.0301 5 C3 1.0209 -0.2770 0.3578 C.3 1 UNK -0.0126 6 C4 0.9100 1.9893 1.0327 C.3 1 UNK -0.0415 7 C5 1.6893 2.1920 -1.1974 C.3 1 UNK -0.0490 8 C6 2.7542 1.4671 -0.3635 C.3 1 UNK -0.0448 9 C7 -1.4248 0.0304 -0.2905 C.ar 1 UNK -0.0387 10 C8 2.6538 -2.0082 0.6640 C.3 1 UNK -0.0363 11 C9 -2.0100 -1.0342 -0.9740 C.ar 1 UNK -0.0581 12 C10 -2.1525 0.7299 0.6708 C.ar 1 UNK -0.0581 13 C11 3.3549 -3.1973 0.0403 C.3 1 UNK -0.0245 14 C12 -3.3269 -1.4000 -0.6958 C.ar 1 UNK -0.0615 15 C13 -3.4694 0.3639 0.9490 C.ar 1 UNK -0.0615 16 C14 -4.0566 -0.7011 0.2657 C.ar 1 UNK -0.0617 17 H 2.2259 -1.0569 -1.0815 H 1 UNK 0.2016 18 H1 1.0254 -2.0937 -0.5408 H 1 UNK 0.2016 19 H2 -0.4176 2.5759 -0.6748 H 1 UNK 0.0309 20 H3 2.5936 0.5752 1.5989 H 1 UNK 0.0356 21 H4 0.0633 0.1534 -1.6259 H 1 UNK 0.0407 22 H5 0.5517 -0.7598 1.1894 H 1 UNK 0.0859 23 H6 0.1689 1.7342 1.7611 H 1 UNK 0.0273 24 H7 1.2450 2.9309 1.4148 H 1 UNK 0.0273 25 H8 1.8960 3.2401 -1.2578 H 1 UNK 0.0268 26 H9 1.6434 1.8513 -2.2107 H 1 UNK 0.0268 27 H10 3.2231 0.6903 -0.9306 H 1 UNK 0.0270 28 H11 3.5489 2.1093 -0.0460 H 1 UNK 0.0270 29 H12 2.1202 -2.3351 1.5319 H 1 UNK 0.0811 30 H13 3.3938 -1.2803 0.9238 H 1 UNK 0.0811 31 H14 -1.4695 -1.5512 -1.6851 H 1 UNK 0.0620 32 H15 -1.7175 1.5176 1.1761 H 1 UNK 0.0620 33 H16 2.6308 -3.9383 -0.2272 H 1 UNK 0.0281 34 H17 4.0470 -3.6122 0.7430 H 1 UNK 0.0281 35 H18 3.8822 -2.8814 -0.8355 H 1 UNK 0.0281 36 H19 -3.7614 -2.1878 -1.2014 H 1 UNK 0.0618 37 H20 -4.0094 0.8810 1.6604 H 1 UNK 0.0618 38 H21 -5.0309 -0.9719 0.4716 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 10 1 3 2 4 1 4 2 6 1 5 2 7 1 6 3 5 1 7 3 6 1 8 3 8 1 9 4 5 1 10 4 9 1 11 7 8 1 12 9 11 ar 13 9 12 ar 14 10 13 1 15 11 14 ar 16 12 15 ar 17 14 16 ar 18 15 16 ar 19 1 17 1 20 1 18 1 21 2 19 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 @MOLECULE FDBD01215 47 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3093 -1.2177 1.0360 O.3 1 UNK -0.4811 2 O1 -1.1251 -3.4972 -0.2247 O.3 1 UNK -0.3841 3 O2 -3.5953 0.2639 0.0309 O.3 1 UNK -0.4886 4 N 3.3745 1.1124 0.6476 N.4 1 UNK 0.2359 5 C 1.0199 -0.5841 0.7124 C.3 1 UNK 0.0553 6 C1 2.2082 -0.8528 -0.2237 C.3 1 UNK 0.0339 7 C2 2.8116 0.5396 -0.5991 C.3 1 UNK -0.0097 8 C3 0.0579 -1.7583 1.0088 C.3 1 UNK 0.1402 9 C4 1.5246 0.1120 1.9917 C.3 1 UNK 0.0015 10 C5 0.0475 0.2953 -0.0019 C.ar 1 UNK 0.0120 11 C6 1.7873 1.4623 -1.3452 C.3 1 UNK 0.0165 12 C7 2.3767 1.3568 1.6939 C.3 1 UNK -0.0309 13 C8 0.3566 1.2918 -0.9101 C.ar 1 UNK -0.0345 14 C9 0.1664 -2.9435 0.0142 C.3 1 UNK 0.1110 15 C10 1.8055 -1.7020 -1.4021 C.2 1 UNK -0.0761 16 C11 -1.2474 -0.0824 0.2740 C.ar 1 UNK 0.1666 17 C12 0.8566 -2.6434 -1.2899 C.2 1 UNK -0.0558 18 C13 -0.7096 2.0071 -1.4579 C.ar 1 UNK -0.0544 19 C14 4.2085 2.2883 0.4215 C.3 1 UNK -0.0428 20 C15 -2.3155 0.6136 -0.2476 C.ar 1 UNK 0.1622 21 C16 -2.0360 1.6808 -1.1109 C.ar 1 UNK -0.0160 22 C17 -4.5781 1.3013 0.0046 C.3 1 UNK 0.0870 23 C18 -5.6854 0.9562 0.9775 C.3 1 UNK -0.0307 24 H -1.5580 -3.6855 0.6227 H 1 UNK 0.2104 25 H1 3.9870 0.3774 1.0012 H 1 UNK 0.2034 26 H2 2.9675 -1.4353 0.2549 H 1 UNK 0.0408 27 H3 3.5969 0.4394 -1.3189 H 1 UNK 0.0860 28 H4 0.3337 -2.1789 1.9532 H 1 UNK 0.0772 29 H5 2.1174 -0.5833 2.5485 H 1 UNK 0.0327 30 H6 0.6666 0.4327 2.5448 H 1 UNK 0.0327 31 H7 1.8455 1.2474 -2.3918 H 1 UNK 0.0368 32 H8 2.0582 2.4698 -1.1074 H 1 UNK 0.0368 33 H9 1.7304 2.1476 1.3747 H 1 UNK 0.0815 34 H10 2.9001 1.6167 2.5903 H 1 UNK 0.0815 35 H11 0.8049 -3.6527 0.4983 H 1 UNK 0.0675 36 H12 2.2687 -1.5563 -2.3127 H 1 UNK 0.0575 37 H13 0.5896 -3.1821 -2.1287 H 1 UNK 0.0596 38 H14 -0.5259 2.7776 -2.1194 H 1 UNK 0.0622 39 H15 3.6036 3.0881 0.0482 H 1 UNK 0.0778 40 H16 4.9699 2.0536 -0.2927 H 1 UNK 0.0778 41 H17 4.6635 2.5854 1.3432 H 1 UNK 0.0778 42 H18 -2.8138 2.2370 -1.4990 H 1 UNK 0.0655 43 H19 -4.9819 1.3879 -0.9825 H 1 UNK 0.0694 44 H20 -4.1291 2.2317 0.2833 H 1 UNK 0.0694 45 H21 -6.1312 0.0255 0.6949 H 1 UNK 0.0262 46 H22 -6.4276 1.7267 0.9611 H 1 UNK 0.0262 47 H23 -5.2800 0.8725 1.9642 H 1 UNK 0.0262 @BOND 1 1 8 1 2 1 16 1 3 2 14 1 4 3 20 1 5 3 22 1 6 4 7 1 7 4 12 1 8 4 19 1 9 5 6 1 10 5 8 1 11 5 9 1 12 5 10 1 13 6 7 1 14 6 15 1 15 7 11 1 16 8 14 1 17 9 12 1 18 10 13 ar 19 10 16 ar 20 11 13 1 21 13 18 ar 22 14 17 1 23 15 17 2 24 16 20 ar 25 18 21 ar 26 20 21 ar 27 22 23 1 28 2 24 1 29 4 25 1 30 6 26 1 31 7 27 1 32 8 28 1 33 9 29 1 34 9 30 1 35 11 31 1 36 11 32 1 37 12 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 19 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 23 47 1 @MOLECULE FDBD01216 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 3.4472 17.0716 0.0421 Cl 1 UNK -0.1454 2 O 0.2981 3.7338 0.3005 O.2 1 UNK -0.2602 3 O1 -1.6388 -0.2627 -0.5622 O.2 1 UNK -0.2462 4 N 2.9379 2.2285 0.4975 N.4 1 UNK -0.1699 5 N1 5.7254 3.9958 0.9006 N.4 1 UNK 0.2337 6 N2 0.5671 -0.2759 -0.2276 N.am 1 UNK -0.2774 7 N3 -0.7006 1.7292 -0.1353 N.am 1 UNK -0.2585 8 N4 3.0163 0.0648 0.2004 N.4 1 UNK -0.2890 9 C 6.9959 4.2424 0.1990 C.3 1 UNK -0.0212 10 C1 3.3149 3.5707 0.7718 C.3 1 UNK 0.1917 11 C2 4.5784 3.9561 -0.0198 C.3 1 UNK 0.0276 12 C3 1.6864 1.8184 0.2438 C.3 1 UNK 0.3152 13 C4 6.9447 5.5588 -0.6014 C.3 1 UNK 0.0152 14 C5 1.7394 0.4580 0.0580 C.3 1 UNK 0.1979 15 C6 7.3411 3.0664 -0.7349 C.3 1 UNK -0.0213 16 C7 3.7674 1.1582 0.4790 C.3 1 UNK 0.2477 17 C8 0.3637 2.5259 0.1403 C.2 1 UNK 0.3302 18 C9 8.2097 6.3687 -0.3388 C.ar 1 UNK -0.0421 19 C10 -0.6256 0.3742 -0.3169 C.2 1 UNK 0.3332 20 C11 0.6466 -1.7124 -0.4207 C.3 1 UNK 0.0182 21 C12 -2.0047 2.3625 -0.2440 C.3 1 UNK 0.0198 22 C13 8.1177 7.6140 0.2878 C.ar 1 UNK -0.0584 23 C14 9.4576 5.8702 -0.7231 C.ar 1 UNK -0.0584 24 C15 9.2728 8.3619 0.5296 C.ar 1 UNK -0.0615 25 C16 10.6134 6.6160 -0.4767 C.ar 1 UNK -0.0615 26 C17 10.5210 7.8614 0.1506 C.ar 1 UNK -0.0617 27 H 4.7772 17.0716 0.0421 H 1 UNK 0.1454 28 H1 5.5754 4.7419 1.5797 H 1 UNK 0.2019 29 H2 5.7918 3.0856 1.3561 H 1 UNK 0.2019 30 H3 3.3489 -0.8580 0.1168 H 1 UNK 0.1725 31 H4 7.7632 4.3300 0.9396 H 1 UNK 0.0851 32 H5 3.5119 3.6729 1.8185 H 1 UNK 0.1087 33 H6 2.5153 4.2185 0.4785 H 1 UNK 0.1087 34 H7 4.7575 3.2304 -0.7855 H 1 UNK 0.0877 35 H8 4.4435 4.9166 -0.4717 H 1 UNK 0.0877 36 H9 6.0896 6.1263 -0.2986 H 1 UNK 0.0368 37 H10 6.8764 5.3364 -1.6458 H 1 UNK 0.0368 38 H11 6.5804 2.9682 -1.4809 H 1 UNK 0.0284 39 H12 7.3998 2.1632 -0.1643 H 1 UNK 0.0284 40 H13 8.2829 3.2512 -1.2080 H 1 UNK 0.0284 41 H14 4.7856 1.1724 0.6465 H 1 UNK 0.1599 42 H15 1.6621 -2.0313 -0.3112 H 1 UNK 0.0458 43 H16 0.2988 -1.9602 -1.4018 H 1 UNK 0.0458 44 H17 0.0375 -2.2045 0.3085 H 1 UNK 0.0458 45 H18 -1.9050 3.4150 -0.0788 H 1 UNK 0.0458 46 H19 -2.6649 1.9475 0.4886 H 1 UNK 0.0458 47 H20 -2.4040 2.1912 -1.2218 H 1 UNK 0.0458 48 H21 7.1963 7.9816 0.5721 H 1 UNK 0.0620 49 H22 9.5254 4.9517 -1.1887 H 1 UNK 0.0620 50 H23 9.2041 9.2839 0.9881 H 1 UNK 0.0618 51 H24 11.5352 6.2471 -0.7580 H 1 UNK 0.0618 52 H25 11.3748 8.4114 0.3339 H 1 UNK 0.0618 @BOND 1 17 2 2 2 19 3 2 3 10 4 1 4 4 12 1 5 4 16 1 6 5 9 1 7 11 5 1 8 14 6 1 9 6 19 am 10 6 20 1 11 7 17 am 12 19 7 am 13 7 21 1 14 8 14 1 15 16 8 1 16 9 13 1 17 9 15 1 18 10 11 1 19 12 14 1 20 12 17 1 21 13 18 1 22 18 22 ar 23 18 23 ar 24 22 24 ar 25 23 25 ar 26 24 26 ar 27 25 26 ar 28 1 27 1 29 5 28 1 30 5 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 13 36 1 38 13 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 23 49 1 51 24 50 1 52 25 51 1 53 26 52 1 @MOLECULE FDBD01217 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.2231 1.4987 -2.8874 Cl 1 UNK -0.0835 2 O 2.8980 0.3880 0.1548 O.3 1 UNK -0.4156 3 O1 2.0051 1.5978 2.2887 O.2 1 UNK -0.2689 4 O2 2.6589 -0.8802 -1.7313 O.2 1 UNK -0.2262 5 N -0.0435 2.1658 1.3461 N.am 1 UNK -0.2691 6 N1 0.6938 -0.6013 0.3581 N.2 1 UNK -0.2321 7 N2 4.7723 -0.5491 -0.8192 N.am 1 UNK -0.2735 8 C -1.0580 1.9584 0.3496 C.ar 1 UNK 0.0454 9 C1 -1.2867 0.7115 -0.2664 C.ar 1 UNK 0.0234 10 C2 -0.5783 -0.5304 0.1582 C.2 1 UNK 0.0790 11 C3 1.4882 0.6018 0.1745 C.3 1 UNK 0.2729 12 C4 1.1782 1.4781 1.3800 C.2 1 UNK 0.2836 13 C5 -1.3723 -1.7722 0.3862 C.ar 1 UNK 0.0007 14 C6 -1.8839 3.0345 -0.0314 C.ar 1 UNK -0.0383 15 C7 -2.2548 0.5812 -1.2785 C.ar 1 UNK -0.0324 16 C8 -0.2729 3.2046 2.3508 C.3 1 UNK 0.0085 17 C9 -2.8574 2.8933 -1.0237 C.ar 1 UNK -0.0416 18 C10 -3.0346 1.6701 -1.6555 C.ar 1 UNK 0.0417 19 C11 -2.6895 -1.6756 0.8184 C.ar 1 UNK -0.0526 20 C12 -0.7867 -3.0127 0.1638 C.ar 1 UNK -0.0526 21 C13 -3.4322 -2.8368 1.0315 C.ar 1 UNK -0.0611 22 C14 -1.5296 -4.1740 0.3768 C.ar 1 UNK -0.0611 23 C15 3.3837 -0.3874 -0.8686 C.2 1 UNK 0.4046 24 C16 -2.8524 -4.0860 0.8107 C.ar 1 UNK -0.0617 25 C17 5.4949 -1.3364 -1.8133 C.3 1 UNK 0.0060 26 C18 5.5826 0.0581 0.2270 C.3 1 UNK 0.0060 27 H 1.2377 1.0244 -0.7761 H 1 UNK 0.1101 28 H1 -1.7670 3.9485 0.4334 H 1 UNK 0.0637 29 H2 -2.3878 -0.3295 -1.7453 H 1 UNK 0.0639 30 H3 -1.2396 3.6382 2.2012 H 1 UNK 0.0433 31 H4 0.4764 3.9627 2.2575 H 1 UNK 0.0433 32 H5 -0.2233 2.7725 3.3284 H 1 UNK 0.0433 33 H6 -3.4454 3.6994 -1.2872 H 1 UNK 0.0633 34 H7 -3.1158 -0.7499 0.9808 H 1 UNK 0.0624 35 H8 0.1922 -3.0744 -0.1571 H 1 UNK 0.0624 36 H9 -4.4108 -2.7717 1.3526 H 1 UNK 0.0618 37 H10 -1.1006 -5.0983 0.2134 H 1 UNK 0.0618 38 H11 -3.4020 -4.9451 0.9683 H 1 UNK 0.0618 39 H12 4.8027 -1.7312 -2.5274 H 1 UNK 0.0429 40 H13 6.0052 -2.1420 -1.3280 H 1 UNK 0.0429 41 H14 6.2065 -0.7131 -2.3133 H 1 UNK 0.0429 42 H15 4.9511 0.6070 0.8939 H 1 UNK 0.0429 43 H16 6.2968 0.7212 -0.2147 H 1 UNK 0.0429 44 H17 6.0954 -0.7077 0.7706 H 1 UNK 0.0429 @BOND 1 1 18 1 2 2 11 1 3 2 23 1 4 3 12 2 5 4 23 2 6 5 8 1 7 5 12 am 8 5 16 1 9 6 10 2 10 6 11 1 11 7 23 am 12 7 25 1 13 7 26 1 14 8 9 ar 15 8 14 ar 16 9 10 1 17 9 15 ar 18 10 13 1 19 11 12 1 20 13 19 ar 21 13 20 ar 22 14 17 ar 23 15 18 ar 24 17 18 ar 25 19 21 ar 26 20 22 ar 27 21 24 ar 28 22 24 ar 29 11 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 24 38 1 41 25 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE FDBD01218 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6555 -2.3429 0.0455 O.co2 1 UNK -0.5489 2 O1 -3.0343 -1.9620 -1.5108 O.co2 1 UNK -0.5489 3 N -0.8071 0.0274 0.9866 N.4 1 UNK 0.2353 4 N1 3.6174 0.2864 3.2136 N.1 1 UNK -0.1953 5 C -3.6340 -0.2116 0.0689 C.3 1 UNK 0.0446 6 C1 -3.1755 -0.4056 1.5371 C.3 1 UNK 0.0024 7 C2 -2.5583 0.6333 -0.6607 C.3 1 UNK 0.0024 8 C3 -1.7270 -0.8914 1.6636 C.3 1 UNK -0.0307 9 C4 -1.1280 0.1256 -0.4400 C.3 1 UNK -0.0307 10 C5 0.5781 -0.4044 1.1721 C.3 1 UNK -0.0298 11 C6 -5.0184 0.4426 -0.0752 C.ar 1 UNK -0.0354 12 C7 1.5344 0.5904 0.4897 C.3 1 UNK 0.0141 13 C8 -3.7159 -1.5840 -0.5696 C.2 1 UNK 0.0526 14 C9 3.0651 0.2439 0.6159 C.3 1 UNK 0.1118 15 C10 -5.7272 0.8205 1.0620 C.ar 1 UNK -0.0577 16 C11 -5.5557 0.6543 -1.3420 C.ar 1 UNK -0.0577 17 C12 3.9865 1.3078 -0.0384 C.ar 1 UNK -0.0230 18 C13 3.3129 -1.1294 -0.0545 C.ar 1 UNK -0.0230 19 C14 -6.9827 1.4142 0.9314 C.ar 1 UNK -0.0615 20 C15 -6.8112 1.2481 -1.4727 C.ar 1 UNK -0.0615 21 C16 3.3778 0.2591 2.0778 C.1 1 UNK 0.0789 22 C17 -7.5246 1.6280 -0.3360 C.ar 1 UNK -0.0617 23 C18 5.3367 1.1431 0.0842 C.ar 1 UNK -0.0567 24 C19 3.7751 -2.1507 0.7287 C.ar 1 UNK -0.0567 25 C20 3.3928 2.3459 -0.6976 C.ar 1 UNK -0.0567 26 C21 3.0562 -1.2449 -1.3926 C.ar 1 UNK -0.0567 27 C22 6.1649 2.0994 -0.5035 C.ar 1 UNK -0.0614 28 C23 3.9988 -3.3880 0.1247 C.ar 1 UNK -0.0614 29 C24 4.2209 3.3022 -1.2854 C.ar 1 UNK -0.0614 30 C25 3.2798 -2.4822 -1.9966 C.ar 1 UNK -0.0614 31 C26 5.6069 3.1789 -1.1882 C.ar 1 UNK -0.0617 32 C27 3.7511 -3.5537 -1.2380 C.ar 1 UNK -0.0617 33 H -0.9158 0.9523 1.4028 H 1 UNK 0.2033 34 H1 -3.8166 -1.1263 2.0002 H 1 UNK 0.0329 35 H2 -3.2307 0.5506 2.0142 H 1 UNK 0.0329 36 H3 -2.6191 1.6402 -0.3039 H 1 UNK 0.0329 37 H4 -2.7595 0.5614 -1.7092 H 1 UNK 0.0329 38 H5 -1.4658 -0.9487 2.6996 H 1 UNK 0.0815 39 H6 -1.6478 -1.8548 1.2048 H 1 UNK 0.0815 40 H7 -1.0299 -0.8421 -0.8859 H 1 UNK 0.0815 41 H8 -0.4514 0.8223 -0.8891 H 1 UNK 0.0815 42 H9 0.7080 -1.3745 0.7397 H 1 UNK 0.0815 43 H10 0.7977 -0.4418 2.2187 H 1 UNK 0.0815 44 H11 1.3762 1.5542 0.9266 H 1 UNK 0.0339 45 H12 1.3066 0.5517 -0.5551 H 1 UNK 0.0339 46 H13 -5.3248 0.6618 1.9990 H 1 UNK 0.0621 47 H14 -5.0266 0.3727 -2.1821 H 1 UNK 0.0621 48 H15 -7.5106 1.6952 1.7724 H 1 UNK 0.0618 49 H16 -7.2121 1.4063 -2.4104 H 1 UNK 0.0618 50 H17 -8.4534 2.0673 -0.4326 H 1 UNK 0.0618 51 H18 5.7312 0.3377 0.5948 H 1 UNK 0.0621 52 H19 3.9529 -2.0104 1.7355 H 1 UNK 0.0621 53 H20 2.3653 2.4205 -0.7589 H 1 UNK 0.0621 54 H21 2.7078 -0.4415 -1.9387 H 1 UNK 0.0621 55 H22 7.1904 2.0082 -0.4317 H 1 UNK 0.0618 56 H23 4.3475 -4.1807 0.6860 H 1 UNK 0.0618 57 H24 3.8081 4.1009 -1.7921 H 1 UNK 0.0618 58 H25 3.0965 -2.6049 -3.0048 H 1 UNK 0.0618 59 H26 6.2196 3.8865 -1.6229 H 1 UNK 0.0618 60 H27 3.9165 -4.4691 -1.6849 H 1 UNK 0.0618 @BOND 1 1 13 ar 2 2 13 ar 3 3 8 1 4 3 9 1 5 3 10 1 6 4 21 3 7 5 6 1 8 5 7 1 9 5 11 1 10 5 13 1 11 6 8 1 12 7 9 1 13 10 12 1 14 11 15 ar 15 11 16 ar 16 12 14 1 17 14 17 1 18 14 18 1 19 14 21 1 20 15 19 ar 21 16 20 ar 22 17 23 ar 23 17 25 ar 24 18 24 ar 25 18 26 ar 26 19 22 ar 27 20 22 ar 28 23 27 ar 29 24 28 ar 30 25 29 ar 31 26 30 ar 32 27 31 ar 33 28 32 ar 34 29 31 ar 35 30 32 ar 36 3 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 12 44 1 48 12 45 1 49 15 46 1 50 16 47 1 51 19 48 1 52 20 49 1 53 22 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 32 60 1 @MOLECULE FDBD01219 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.9368 -4.4373 0.2883 Cl 1 UNK -0.0835 2 Cl1 1.2799 1.4572 -2.1683 Cl 1 UNK -0.0829 3 O -2.4875 3.4816 -0.0994 O.2 1 UNK -0.2734 4 N -2.4769 1.2333 -0.5327 N.am 1 UNK -0.2834 5 N1 -0.0152 1.7479 1.1391 N.2 1 UNK -0.2733 6 C -0.8038 -0.4263 0.2728 C.ar 1 UNK 0.0231 7 C1 0.2311 0.5993 0.6072 C.2 1 UNK 0.0764 8 C2 -2.0202 -0.0875 -0.3425 C.ar 1 UNK 0.0427 9 C3 1.6568 0.3103 0.2785 C.ar 1 UNK 0.0189 10 C4 -0.4870 -1.7786 0.4830 C.ar 1 UNK -0.0324 11 C5 -1.3792 2.0828 1.4859 C.3 1 UNK 0.1167 12 C6 -2.8466 -1.1104 -0.8317 C.ar 1 UNK -0.0385 13 C7 -2.1355 2.3424 0.2103 C.2 1 UNK 0.2386 14 C8 -1.3426 -2.7842 0.0348 C.ar 1 UNK 0.0417 15 C9 -2.5131 -2.4506 -0.6378 C.ar 1 UNK -0.0416 16 C10 2.2090 0.6633 -0.9480 C.ar 1 UNK 0.0501 17 C11 2.4277 -0.3294 1.2438 C.ar 1 UNK -0.0512 18 C12 3.5475 0.3734 -1.2127 C.ar 1 UNK -0.0427 19 C13 3.7662 -0.6193 0.9789 C.ar 1 UNK -0.0611 20 C14 4.3261 -0.2679 -0.2494 C.ar 1 UNK -0.0603 21 H -3.1067 1.3783 -1.2754 H 1 UNK 0.1549 22 H1 0.3858 -2.0298 0.9730 H 1 UNK 0.0639 23 H2 -1.3927 2.9587 2.1003 H 1 UNK 0.0605 24 H3 -1.8319 1.2793 2.0284 H 1 UNK 0.0605 25 H4 -3.7110 -0.8683 -1.3408 H 1 UNK 0.0637 26 H5 -3.1344 -3.1941 -0.9931 H 1 UNK 0.0633 27 H6 2.0112 -0.5883 2.1518 H 1 UNK 0.0625 28 H7 3.9618 0.6335 -2.1214 H 1 UNK 0.0632 29 H8 4.3422 -1.0938 1.6917 H 1 UNK 0.0618 30 H9 5.3164 -0.4824 -0.4454 H 1 UNK 0.0618 @BOND 1 1 14 1 2 2 16 1 3 3 13 2 4 4 8 1 5 4 13 am 6 5 7 2 7 5 11 1 8 6 7 1 9 6 8 ar 10 6 10 ar 11 7 9 1 12 8 12 ar 13 9 16 ar 14 9 17 ar 15 10 14 ar 16 11 13 1 17 12 15 ar 18 14 15 ar 19 16 18 ar 20 17 19 ar 21 18 20 ar 22 19 20 ar 23 4 21 1 24 10 22 1 25 11 23 1 26 11 24 1 27 12 25 1 28 15 26 1 29 17 27 1 30 18 28 1 31 19 29 1 32 20 30 1 @MOLECULE FDBD01220 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.4041 0.1925 1.5825 F 1 UNK -0.2048 2 O -0.1834 4.4194 -0.0534 O.2 1 UNK -0.2732 3 O1 3.8952 -3.1393 0.2259 O.2 1 UNK -0.3961 4 O2 1.8810 -3.6096 0.9611 O.2 1 UNK -0.1300 5 N 1.1429 2.5665 -0.5410 N.am 1 UNK -0.2723 6 N1 -1.3218 1.6064 0.9511 N.2 1 UNK -0.2733 7 N2 2.7128 -2.8034 0.4782 N.4 1 UNK 0.0060 8 C 0.5762 0.2391 0.1902 C.ar 1 UNK 0.0241 9 C1 1.4919 1.1924 -0.3020 C.ar 1 UNK 0.0453 10 C2 -0.8742 0.5404 0.3785 C.2 1 UNK 0.0778 11 C3 0.9939 -1.0760 0.4644 C.ar 1 UNK -0.0207 12 C4 -0.3537 2.5733 1.4241 C.3 1 UNK 0.1169 13 C5 2.8021 0.7543 -0.5795 C.ar 1 UNK -0.0375 14 C6 0.1897 3.2717 0.2031 C.2 1 UNK 0.2410 15 C7 -1.8848 -0.4294 -0.1344 C.ar 1 UNK 0.0357 16 C8 2.3036 -1.4707 0.2098 C.ar 1 UNK 0.1223 17 C9 3.2039 -0.5592 -0.3238 C.ar 1 UNK -0.0298 18 C10 1.8726 3.2904 -1.5819 C.3 1 UNK 0.0084 19 C11 -3.1122 -0.5511 0.5056 C.ar 1 UNK 0.1325 20 C12 -1.5857 -1.2017 -1.2504 C.ar 1 UNK -0.0498 21 C13 -4.0548 -1.4587 0.0224 C.ar 1 UNK -0.0258 22 C14 -2.5283 -2.1094 -1.7335 C.ar 1 UNK -0.0610 23 C15 -3.7628 -2.2379 -1.0972 C.ar 1 UNK -0.0590 24 H 4.1802 -4.0152 0.3976 H 1 UNK 0.3292 25 H1 0.3228 -1.7541 0.8579 H 1 UNK 0.0647 26 H2 0.4367 2.0781 1.9486 H 1 UNK 0.0605 27 H3 -0.8034 3.2708 2.0995 H 1 UNK 0.0605 28 H4 3.4811 1.4196 -0.9812 H 1 UNK 0.0637 29 H5 4.1714 -0.8520 -0.5320 H 1 UNK 0.0641 30 H6 2.5612 2.6268 -2.0619 H 1 UNK 0.0433 31 H7 2.4098 4.1039 -1.1408 H 1 UNK 0.0433 32 H8 1.1806 3.6700 -2.3043 H 1 UNK 0.0433 33 H9 -0.6714 -1.1042 -1.7191 H 1 UNK 0.0625 34 H10 -4.9682 -1.5537 0.4932 H 1 UNK 0.0646 35 H11 -2.3122 -2.6859 -2.5618 H 1 UNK 0.0618 36 H12 -4.4602 -2.9094 -1.4547 H 1 UNK 0.0618 @BOND 1 1 19 1 2 2 14 2 3 3 7 1 4 4 7 2 5 5 9 1 6 5 14 am 7 5 18 1 8 6 10 2 9 6 12 1 10 7 16 1 11 8 9 ar 12 8 10 1 13 8 11 ar 14 9 13 ar 15 10 15 1 16 11 16 ar 17 12 14 1 18 13 17 ar 19 15 19 ar 20 15 20 ar 21 16 17 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 23 ar 26 3 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 35 20 33 1 36 21 34 1 37 22 35 1 38 23 36 1 @MOLECULE FDBD01221 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.8502 -3.1805 -1.8660 Cl 1 UNK -0.0835 2 F 0.3831 3.0093 -0.9230 F 1 UNK -0.2048 3 O -4.0415 0.0308 -0.4809 O.3 1 UNK -0.4631 4 O1 -2.7792 -0.6707 2.0099 O.2 1 UNK -0.2725 5 O2 -2.8709 2.0217 -0.4279 O.2 1 UNK -0.2479 6 N -0.9227 -1.8533 1.3987 N.am 1 UNK -0.2827 7 N1 -0.6214 0.8334 0.0565 N.2 1 UNK -0.2585 8 C 0.9177 -1.0903 -0.0947 C.ar 1 UNK 0.0232 9 C1 0.5772 0.3592 0.0285 C.2 1 UNK 0.0788 10 C2 -1.7434 -0.0723 -0.0747 C.3 1 UNK 0.2231 11 C3 0.2418 -2.0803 0.6365 C.ar 1 UNK 0.0428 12 C4 1.6867 1.3465 0.1632 C.ar 1 UNK 0.0358 13 C5 -1.8579 -0.8560 1.2129 C.2 1 UNK 0.2529 14 C6 2.0235 -1.4455 -0.8847 C.ar 1 UNK -0.0324 15 C7 0.7503 -3.3880 0.6476 C.ar 1 UNK -0.0385 16 C8 -2.9254 0.8021 -0.3456 C.2 1 UNK 0.3411 17 C9 2.4876 -2.7602 -0.9024 C.ar 1 UNK 0.0417 18 C10 1.8623 -3.7273 -0.1229 C.ar 1 UNK -0.0416 19 C11 1.5249 2.6361 -0.3275 C.ar 1 UNK 0.1325 20 C12 2.8711 0.9633 0.7801 C.ar 1 UNK -0.0498 21 C13 2.5643 3.5574 -0.1991 C.ar 1 UNK -0.0258 22 C14 3.9104 1.8847 0.9083 C.ar 1 UNK -0.0610 23 C15 3.7571 3.1816 0.4187 C.ar 1 UNK -0.0590 24 C16 -5.2537 0.7443 -0.7445 C.3 1 UNK 0.0897 25 C17 -6.3921 -0.2461 -0.8671 C.3 1 UNK -0.0306 26 H -1.0863 -2.4743 2.1449 H 1 UNK 0.1549 27 H1 -1.6487 -0.7892 -0.8633 H 1 UNK 0.0760 28 H2 2.4960 -0.7279 -1.4564 H 1 UNK 0.0639 29 H3 0.2964 -4.1069 1.2325 H 1 UNK 0.0637 30 H4 2.2207 -4.6950 -0.1145 H 1 UNK 0.0633 31 H5 2.9813 0.0029 1.1413 H 1 UNK 0.0625 32 H6 2.4508 4.5171 -0.5612 H 1 UNK 0.0646 33 H7 4.7929 1.6068 1.3655 H 1 UNK 0.0618 34 H8 4.5262 3.8632 0.5135 H 1 UNK 0.0618 35 H9 -5.1556 1.2929 -1.6579 H 1 UNK 0.0694 36 H10 -5.4528 1.4265 0.0554 H 1 UNK 0.0694 37 H11 -6.1887 -0.9260 -1.6679 H 1 UNK 0.0262 38 H12 -7.3021 0.2796 -1.0680 H 1 UNK 0.0262 39 H13 -6.4901 -0.7919 0.0480 H 1 UNK 0.0262 @BOND 1 1 17 1 2 2 19 1 3 3 16 1 4 3 24 1 5 4 13 2 6 5 16 2 7 6 11 1 8 6 13 am 9 7 9 2 10 7 10 1 11 8 9 1 12 8 11 ar 13 8 14 ar 14 9 12 1 15 10 13 1 16 10 16 1 17 11 15 ar 18 12 19 ar 19 12 20 ar 20 14 17 ar 21 15 18 ar 22 17 18 ar 23 19 21 ar 24 20 22 ar 25 21 23 ar 26 22 23 ar 27 24 25 1 28 6 26 1 29 10 27 1 30 14 28 1 31 15 29 1 32 18 30 1 33 20 31 1 34 21 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 24 36 1 39 25 37 1 40 25 38 1 41 25 39 1 @MOLECULE FDBD01222 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.6880 0.2867 0.7984 N.4 1 UNK 0.2299 2 N1 6.1870 -0.1185 -0.9863 N.1 1 UNK -0.1964 3 C 0.4137 0.0587 0.1108 C.3 1 UNK -0.0214 4 C1 -0.7499 0.3803 1.0663 C.3 1 UNK 0.0152 5 C2 -2.1125 0.2150 0.4370 C.ar 1 UNK -0.0421 6 C3 0.3850 -1.3884 -0.3815 C.3 1 UNK -0.0213 7 C4 2.8047 0.0496 -0.1011 C.3 1 UNK -0.0204 8 C5 -2.6997 1.2942 -0.2041 C.ar 1 UNK -0.0584 9 C6 -2.7506 -1.0129 0.5116 C.ar 1 UNK -0.0584 10 C7 4.1338 0.2874 0.6076 C.3 1 UNK 0.0747 11 C8 -3.9583 1.1415 -0.7857 C.ar 1 UNK -0.0615 12 C9 -4.0091 -1.1655 -0.0702 C.ar 1 UNK -0.0615 13 C10 -4.6129 -0.0883 -0.7188 C.ar 1 UNK -0.0617 14 C11 5.2807 0.0602 -0.2842 C.1 1 UNK 0.0678 15 H 1.7578 -0.3479 1.5939 H 1 UNK 0.2016 16 H1 1.7215 1.2555 1.1157 H 1 UNK 0.2016 17 H2 0.3089 0.7021 -0.7377 H 1 UNK 0.0851 18 H3 -0.6490 1.3942 1.3930 H 1 UNK 0.0368 19 H4 -0.6920 -0.3161 1.8766 H 1 UNK 0.0368 20 H5 0.4885 -2.0509 0.4523 H 1 UNK 0.0284 21 H6 1.1915 -1.5482 -1.0663 H 1 UNK 0.0284 22 H7 -0.5451 -1.5788 -0.8751 H 1 UNK 0.0284 23 H8 2.7291 0.7142 -0.9363 H 1 UNK 0.0824 24 H9 2.7694 -0.9682 -0.4293 H 1 UNK 0.0824 25 H10 -2.2107 2.2018 -0.2508 H 1 UNK 0.0620 26 H11 -2.2992 -1.8064 0.9928 H 1 UNK 0.0620 27 H12 4.2058 -0.3806 1.4404 H 1 UNK 0.0471 28 H13 4.1604 1.3081 0.9275 H 1 UNK 0.0471 29 H14 -4.4051 1.9385 -1.2655 H 1 UNK 0.0618 30 H15 -4.4935 -2.0754 -0.0208 H 1 UNK 0.0618 31 H16 -5.5440 -0.2013 -1.1492 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 7 1 3 2 14 3 4 3 4 1 5 3 6 1 6 4 5 1 7 5 8 ar 8 5 9 ar 9 7 10 1 10 8 11 ar 11 9 12 ar 12 10 14 1 13 11 13 ar 14 12 13 ar 15 1 15 1 16 1 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 12 30 1 31 13 31 1 @MOLECULE FDBD01223 46 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5130 1.0870 1.3332 O.3 1 UNK -0.4814 2 O1 1.4079 2.5389 -0.9498 O.3 1 UNK -0.3881 3 O2 3.8142 -0.5467 0.5720 O.3 1 UNK -0.4914 4 N -3.1303 -1.0876 0.4603 N.4 1 UNK 0.2357 5 C -0.7730 0.5982 0.7058 C.3 1 UNK 0.0516 6 C1 -1.9312 0.9156 -0.2418 C.3 1 UNK 0.0158 7 C2 0.2145 1.7244 1.0659 C.3 1 UNK 0.1363 8 C3 -2.5112 -0.4479 -0.7269 C.3 1 UNK -0.0132 9 C4 -1.3589 -0.1182 1.9457 C.3 1 UNK 0.0012 10 C5 0.2150 -0.3020 0.0589 C.ar 1 UNK 0.0117 11 C6 -1.5477 1.8871 -1.3599 C.3 1 UNK -0.0417 12 C7 0.3827 2.8385 -0.0006 C.3 1 UNK 0.0928 13 C8 -1.4469 -1.3270 -1.4737 C.3 1 UNK 0.0162 14 C9 -0.9099 3.1466 -0.7606 C.3 1 UNK -0.0229 15 C10 -2.2007 -1.3512 1.5645 C.3 1 UNK -0.0309 16 C11 -0.0555 -1.2536 -0.9036 C.ar 1 UNK -0.0345 17 C12 1.4861 -0.0310 0.5276 C.ar 1 UNK 0.1665 18 C13 -3.9252 -2.2677 0.1384 C.3 1 UNK -0.0428 19 C14 1.0220 -2.0222 -1.3429 C.ar 1 UNK -0.0544 20 C15 2.5599 -0.7881 0.1200 C.ar 1 UNK 0.1618 21 C16 2.3152 -1.8016 -0.8187 C.ar 1 UNK -0.0160 22 C17 4.8600 -1.3917 0.0862 C.3 1 UNK 0.0790 23 H 2.2342 2.3413 -0.4817 H 1 UNK 0.2099 24 H1 -3.7760 -0.3760 0.8026 H 1 UNK 0.2033 25 H2 -2.7002 1.4564 0.2692 H 1 UNK 0.0365 26 H3 -0.1875 2.2368 1.9149 H 1 UNK 0.0768 27 H4 -3.2600 -0.3098 -1.4786 H 1 UNK 0.0857 28 H5 -1.9796 0.5705 2.4799 H 1 UNK 0.0327 29 H6 -0.5402 -0.4538 2.5474 H 1 UNK 0.0327 30 H7 -2.4246 2.1603 -1.9089 H 1 UNK 0.0271 31 H8 -0.8452 1.4130 -2.0131 H 1 UNK 0.0271 32 H9 0.6630 3.7037 0.5631 H 1 UNK 0.0630 33 H10 -1.4062 -1.0057 -2.4935 H 1 UNK 0.0368 34 H11 -1.7644 -2.3429 -1.3636 H 1 UNK 0.0368 35 H12 -1.6069 3.5971 -0.0853 H 1 UNK 0.0291 36 H13 -0.6658 3.8053 -1.5677 H 1 UNK 0.0291 37 H14 -1.5389 -2.1398 1.2730 H 1 UNK 0.0815 38 H15 -2.7852 -1.6184 2.4200 H 1 UNK 0.0815 39 H16 -3.2828 -3.0419 -0.2261 H 1 UNK 0.0778 40 H17 -4.6453 -2.0186 -0.6128 H 1 UNK 0.0778 41 H18 -4.4305 -2.6081 1.0180 H 1 UNK 0.0778 42 H19 0.8741 -2.7553 -2.0540 H 1 UNK 0.0622 43 H20 3.0962 -2.3985 -1.1329 H 1 UNK 0.0655 44 H21 5.7910 -1.0926 0.5206 H 1 UNK 0.0660 45 H22 4.9202 -1.3083 -0.9788 H 1 UNK 0.0660 46 H23 4.6515 -2.4066 0.3533 H 1 UNK 0.0660 @BOND 1 1 7 1 2 1 17 1 3 2 12 1 4 3 20 1 5 3 22 1 6 4 8 1 7 4 15 1 8 4 18 1 9 5 6 1 10 5 7 1 11 5 9 1 12 5 10 1 13 6 8 1 14 6 11 1 15 7 12 1 16 8 13 1 17 9 15 1 18 10 16 ar 19 10 17 ar 20 11 14 1 21 12 14 1 22 13 16 1 23 16 19 ar 24 17 20 ar 25 19 21 ar 26 20 21 ar 27 2 23 1 28 4 24 1 29 6 25 1 30 7 26 1 31 8 27 1 32 9 28 1 33 9 29 1 34 11 30 1 35 11 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 18 39 1 44 18 40 1 45 18 41 1 46 19 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 22 46 1 @MOLECULE FDBD01224 38 41 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.3492 -2.8380 0.3253 Cl 1 UNK -0.0829 2 Cl1 4.6773 -1.5659 0.4161 Cl 1 UNK -0.0835 3 O -0.0884 -0.5971 2.1298 O.3 1 UNK -0.3209 4 O1 -1.6718 3.0022 -1.4665 O.2 1 UNK -0.2696 5 N -0.7864 1.4843 1.2837 N.4 1 UNK 0.2745 6 N1 0.1683 1.6511 -1.6753 N.am 1 UNK -0.2806 7 C -0.2743 0.1502 0.8933 C.3 1 UNK 0.1525 8 C1 -0.4257 1.6273 2.6912 C.3 1 UNK -0.0036 9 C2 1.0689 0.1946 0.1231 C.ar 1 UNK 0.0592 10 C3 -0.6081 0.2162 3.1848 C.3 1 UNK 0.0943 11 C4 -0.3690 2.6371 0.5077 C.3 1 UNK 0.0499 12 C5 -1.3228 -0.6946 0.1318 C.ar 1 UNK 0.0550 13 C6 1.1756 0.8200 -1.1412 C.ar 1 UNK 0.0454 14 C7 -0.7102 2.4311 -0.9500 C.2 1 UNK 0.2625 15 C8 2.1869 -0.5246 0.5923 C.ar 1 UNK -0.0299 16 C9 -1.1037 -2.0393 -0.1542 C.ar 1 UNK 0.0527 17 C10 -2.5038 -0.0736 -0.2659 C.ar 1 UNK -0.0486 18 C11 2.3116 0.6214 -1.9395 C.ar 1 UNK -0.0385 19 C12 3.3375 -0.6679 -0.1862 C.ar 1 UNK 0.0416 20 C13 3.3920 -0.1127 -1.4588 C.ar 1 UNK -0.0416 21 C14 -2.0728 -2.7686 -0.8431 C.ar 1 UNK -0.0428 22 C15 -3.4729 -0.8029 -0.9548 C.ar 1 UNK -0.0611 23 C16 -3.2574 -2.1504 -1.2436 C.ar 1 UNK -0.0604 24 H -1.7888 1.4936 1.0951 H 1 UNK 0.2079 25 H1 0.0841 1.6773 -2.6558 H 1 UNK 0.1550 26 H2 -1.0796 2.3070 3.1964 H 1 UNK 0.0838 27 H3 0.5533 2.0268 2.8552 H 1 UNK 0.0838 28 H4 -0.0607 0.0577 4.0904 H 1 UNK 0.0616 29 H5 -1.6296 -0.0094 3.4096 H 1 UNK 0.0616 30 H6 0.6881 2.7683 0.6089 H 1 UNK 0.0914 31 H7 -0.8791 3.5059 0.8680 H 1 UNK 0.0914 32 H8 2.1545 -0.9540 1.5302 H 1 UNK 0.0638 33 H9 -2.6617 0.9235 -0.0516 H 1 UNK 0.0624 34 H10 2.3466 1.0223 -2.8898 H 1 UNK 0.0637 35 H11 4.2307 -0.2442 -2.0456 H 1 UNK 0.0633 36 H12 -1.9134 -3.7656 -1.0565 H 1 UNK 0.0632 37 H13 -4.3494 -0.3455 -1.2508 H 1 UNK 0.0618 38 H14 -3.9743 -2.6900 -1.7535 H 1 UNK 0.0618 @BOND 1 1 16 1 2 2 19 1 3 3 7 1 4 3 10 1 5 4 14 2 6 5 7 1 7 5 8 1 8 5 11 1 9 6 13 1 10 6 14 am 11 7 9 1 12 7 12 1 13 8 10 1 14 9 13 ar 15 9 15 ar 16 11 14 1 17 12 16 ar 18 12 17 ar 19 13 18 ar 20 15 19 ar 21 16 21 ar 22 17 22 ar 23 18 20 ar 24 19 20 ar 25 21 23 ar 26 22 23 ar 27 5 24 1 28 6 25 1 29 8 26 1 30 8 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 15 32 1 36 17 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 @MOLECULE FDBD01225 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 Br -0.7568 -4.4569 0.8210 Br 1 UNK -0.0503 2 O -2.4400 3.4938 -0.5796 O.2 1 UNK -0.2734 3 N -2.4198 1.2084 -0.7199 N.am 1 UNK -0.2834 4 N1 0.0858 1.9496 0.7942 N.2 1 UNK -0.2718 5 N2 1.9124 -0.5016 -0.8898 N.ar 1 UNK -0.2534 6 C -0.7064 -0.3230 0.2402 C.ar 1 UNK 0.0243 7 C1 -1.9442 -0.0739 -0.3754 C.ar 1 UNK 0.0428 8 C2 0.3276 0.7435 0.4073 C.2 1 UNK 0.0932 9 C3 -0.3698 -1.6349 0.6128 C.ar 1 UNK -0.0367 10 C4 -1.2704 2.3181 1.1373 C.3 1 UNK 0.1168 11 C5 1.7456 0.4233 0.0743 C.ar 1 UNK 0.0893 12 C6 -2.7746 -1.1564 -0.7028 C.ar 1 UNK -0.0388 13 C7 -2.0674 2.4062 -0.1369 C.2 1 UNK 0.2386 14 C8 -1.2283 -2.6952 0.3248 C.ar 1 UNK 0.0186 15 C9 -2.4219 -2.4584 -0.3484 C.ar 1 UNK -0.0460 16 C10 2.7682 1.0623 0.7433 C.ar 1 UNK -0.0342 17 C11 4.0712 0.7246 0.3946 C.ar 1 UNK -0.0583 18 C12 3.1927 -0.8040 -1.2017 C.ar 1 UNK 0.0283 19 C13 4.2961 -0.2254 -0.5955 C.ar 1 UNK -0.0436 20 H -3.0731 1.2524 -1.4551 H 1 UNK 0.1549 21 H1 0.5199 -1.8154 1.1036 H 1 UNK 0.0636 22 H2 -1.2742 3.2659 1.6338 H 1 UNK 0.0605 23 H3 -1.6984 1.5886 1.7927 H 1 UNK 0.0605 24 H4 -3.6564 -0.9873 -1.2116 H 1 UNK 0.0637 25 H5 -3.0461 -3.2453 -0.5855 H 1 UNK 0.0629 26 H6 2.5739 1.7641 1.4746 H 1 UNK 0.0639 27 H7 4.8682 1.1773 0.8688 H 1 UNK 0.0619 28 H8 3.3583 -1.5093 -1.9366 H 1 UNK 0.0830 29 H9 5.2547 -0.4912 -0.8702 H 1 UNK 0.0633 @BOND 1 1 14 1 2 2 13 2 3 3 7 1 4 3 13 am 5 4 8 2 6 4 10 1 7 5 11 ar 8 5 18 ar 9 6 7 ar 10 6 8 1 11 6 9 ar 12 7 12 ar 13 8 11 1 14 9 14 ar 15 10 13 1 16 11 16 ar 17 12 15 ar 18 14 15 ar 19 16 17 ar 20 17 19 ar 21 18 19 ar 22 3 20 1 23 9 21 1 24 10 22 1 25 10 23 1 26 12 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 19 29 1 @MOLECULE FDBD01226 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4146 -1.2572 -2.2741 Cl 1 UNK -0.0829 2 S 2.7364 1.4899 -0.2549 S.2 1 UNK -0.0776 3 O 2.2897 -3.4901 -0.1562 O.2 1 UNK -0.2732 4 N 2.4698 -1.1710 -0.3262 N.am 1 UNK -0.2668 5 N1 -0.2288 -1.8961 1.0572 N.2 1 UNK -0.2733 6 C 0.5560 0.3076 0.4438 C.ar 1 UNK 0.0295 7 C1 1.8427 0.0487 -0.0124 C.ar 1 UNK 0.0836 8 C2 -0.4806 -0.7108 0.6187 C.2 1 UNK 0.0769 9 C3 1.4753 2.4631 0.3434 C.ar 1 UNK -0.0080 10 C4 0.3709 1.7156 0.6745 C.ar 1 UNK -0.0405 11 C5 1.6563 3.9279 0.4298 C.3 1 UNK -0.0242 12 C6 1.1220 -2.2216 1.4711 C.3 1 UNK 0.1170 13 C7 1.9884 -2.3608 0.2403 C.2 1 UNK 0.2413 14 C8 -1.8824 -0.3718 0.2638 C.ar 1 UNK 0.0189 15 C9 3.6020 -1.2642 -1.2514 C.3 1 UNK 0.0088 16 C10 1.2394 4.6517 -0.8548 C.3 1 UNK -0.0608 17 C11 -2.3894 -0.5847 -1.0169 C.ar 1 UNK 0.0501 18 C12 -2.6951 0.1735 1.2565 C.ar 1 UNK -0.0512 19 C13 -3.7127 -0.2512 -1.3060 C.ar 1 UNK -0.0427 20 C14 -4.0183 0.5070 0.9673 C.ar 1 UNK -0.0611 21 C15 -4.5271 0.2946 -0.3138 C.ar 1 UNK -0.0603 22 H -0.5005 2.1218 1.0496 H 1 UNK 0.0633 23 H1 2.6888 4.1347 0.6196 H 1 UNK 0.0316 24 H2 1.0296 4.2851 1.2201 H 1 UNK 0.0316 25 H3 1.1193 -3.1430 2.0150 H 1 UNK 0.0605 26 H4 1.5062 -1.4462 2.1004 H 1 UNK 0.0605 27 H5 3.8581 -0.2860 -1.6014 H 1 UNK 0.0433 28 H6 3.3332 -1.8815 -2.0830 H 1 UNK 0.0433 29 H7 4.4416 -1.6932 -0.7455 H 1 UNK 0.0433 30 H8 1.8492 4.3159 -1.6674 H 1 UNK 0.0233 31 H9 1.3652 5.7065 -0.7267 H 1 UNK 0.0233 32 H10 0.2127 4.4381 -1.0674 H 1 UNK 0.0233 33 H11 -2.3182 0.3303 2.2043 H 1 UNK 0.0625 34 H12 -4.0891 -0.4083 -2.2540 H 1 UNK 0.0632 35 H13 -4.6208 0.9109 1.7013 H 1 UNK 0.0618 36 H14 -5.5061 0.5413 -0.5276 H 1 UNK 0.0618 @BOND 1 1 17 1 2 2 7 ar 3 2 9 ar 4 3 13 2 5 4 7 1 6 4 13 am 7 4 15 1 8 5 8 2 9 5 12 1 10 6 7 ar 11 6 8 1 12 6 10 ar 13 8 14 1 14 9 10 ar 15 9 11 1 16 11 16 1 17 12 13 1 18 14 17 ar 19 14 18 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 10 22 1 25 11 23 1 26 11 24 1 27 12 25 1 28 12 26 1 29 15 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 16 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 21 36 1 @MOLECULE FDBD01227 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4160 -1.4673 0.5720 Cl 1 UNK -0.0757 2 Cl1 -0.6398 0.0461 -1.7913 Cl 1 UNK -0.0757 3 Cl2 -1.4294 1.4355 0.6414 Cl 1 UNK -0.0757 4 O 1.5921 1.1591 0.0460 O.3 1 UNK -0.5045 5 O1 1.5653 -1.1753 0.0442 O.3 1 UNK -0.5045 6 C 0.8923 -0.0006 0.4897 C.3 1 UNK 0.2746 7 C1 -0.5645 0.0025 -0.0022 C.3 1 UNK 0.2630 8 H 1.7852 1.2702 -0.8641 H 1 UNK 0.2873 9 H1 1.2234 -2.0209 0.2587 H 1 UNK 0.2873 10 H2 0.8745 0.0091 1.5595 H 1 UNK 0.1239 @BOND 1 1 7 1 2 2 7 1 3 3 7 1 4 4 6 1 5 5 6 1 6 6 7 1 7 4 8 1 8 5 9 1 9 6 10 1 @MOLECULE FDBD01228 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.8975 -4.4177 0.9876 Cl 1 UNK -0.0835 2 F -2.7527 1.6447 1.4910 F 1 UNK -0.2048 3 O 2.1827 3.4721 -0.3010 O.2 1 UNK -0.2732 4 N 2.3728 1.1673 -0.5867 N.am 1 UNK -0.2723 5 N1 -0.2391 1.7352 0.8548 N.2 1 UNK -0.2733 6 C 0.6915 -0.4701 0.2876 C.ar 1 UNK 0.0234 7 C1 1.9675 -0.1653 -0.2303 C.ar 1 UNK 0.0453 8 C2 -0.3999 0.5446 0.3846 C.2 1 UNK 0.0778 9 C3 1.0866 2.1097 1.2998 C.3 1 UNK 0.1169 10 C4 -1.7634 0.1858 -0.1019 C.ar 1 UNK 0.0357 11 C5 1.9141 2.3224 0.0573 C.2 1 UNK 0.2410 12 C6 0.3753 -1.7842 0.6780 C.ar 1 UNK -0.0324 13 C7 2.8686 -1.2332 -0.4125 C.ar 1 UNK -0.0383 14 C8 3.3729 1.3226 -1.6430 C.3 1 UNK 0.0084 15 C9 1.2981 -2.8127 0.5153 C.ar 1 UNK 0.0417 16 C10 2.5397 -2.5395 -0.0415 C.ar 1 UNK -0.0416 17 C11 -2.8808 0.7648 0.4874 C.ar 1 UNK 0.1325 18 C12 -1.9008 -0.7255 -1.1422 C.ar 1 UNK -0.0498 19 C13 -4.1546 0.4276 0.0295 C.ar 1 UNK -0.0258 20 C14 -3.1746 -1.0626 -1.5999 C.ar 1 UNK -0.0610 21 C15 -4.3014 -0.4861 -1.0140 C.ar 1 UNK -0.0590 22 H 1.5101 1.3288 1.8962 H 1 UNK 0.0605 23 H1 1.0564 2.9953 1.8996 H 1 UNK 0.0605 24 H2 -0.5494 -1.9871 1.0888 H 1 UNK 0.0639 25 H3 3.7936 -1.0460 -0.8300 H 1 UNK 0.0637 26 H4 3.6251 0.3613 -2.0395 H 1 UNK 0.0433 27 H5 4.2501 1.7830 -1.2387 H 1 UNK 0.0433 28 H6 2.9750 1.9371 -2.4234 H 1 UNK 0.0433 29 H7 3.2208 -3.3021 -0.1817 H 1 UNK 0.0633 30 H8 -1.0651 -1.1504 -1.5736 H 1 UNK 0.0625 31 H9 -4.9884 0.8542 0.4629 H 1 UNK 0.0646 32 H10 -3.2833 -1.7386 -2.3721 H 1 UNK 0.0618 33 H11 -5.2438 -0.7356 -1.3526 H 1 UNK 0.0618 @BOND 1 1 15 1 2 2 17 1 3 3 11 2 4 4 7 1 5 4 11 am 6 4 14 1 7 5 8 2 8 5 9 1 9 6 7 ar 10 6 8 1 11 6 12 ar 12 7 13 ar 13 8 10 1 14 9 11 1 15 10 17 ar 16 10 18 ar 17 12 15 ar 18 13 16 ar 19 15 16 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 9 22 1 25 9 23 1 26 12 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 31 16 29 1 32 18 30 1 33 19 31 1 34 20 32 1 35 21 33 1 @MOLECULE FDBD01229 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5842 -0.4594 0.1201 N.4 1 UNK 0.2208 2 C -2.2228 -0.1767 -0.3441 C.3 1 UNK -0.0232 3 C1 -1.2239 -0.4571 0.7933 C.3 1 UNK 0.0152 4 C2 0.2170 -0.2338 0.4014 C.ar 1 UNK -0.0421 5 C3 -2.1704 1.2731 -0.8263 C.3 1 UNK -0.0214 6 C4 0.9466 -1.2850 -0.1310 C.ar 1 UNK -0.0584 7 C5 0.7835 1.0181 0.5807 C.ar 1 UNK -0.0584 8 C6 2.2777 -1.0789 -0.4933 C.ar 1 UNK -0.0615 9 C7 2.1147 1.2242 0.2181 C.ar 1 UNK -0.0615 10 C8 2.8617 0.1756 -0.3189 C.ar 1 UNK -0.0617 11 H -3.6387 -1.4243 0.4464 H 1 UNK 0.1997 12 H1 -4.2407 -0.3228 -0.6485 H 1 UNK 0.1997 13 H2 -3.8205 0.1722 0.8854 H 1 UNK 0.1997 14 H3 -1.9513 -0.8106 -1.1623 H 1 UNK 0.0850 15 H4 -1.3371 -1.4761 1.0993 H 1 UNK 0.0368 16 H5 -1.4449 0.2317 1.5817 H 1 UNK 0.0368 17 H6 -2.4390 1.9263 -0.0225 H 1 UNK 0.0284 18 H7 -2.8564 1.4044 -1.6369 H 1 UNK 0.0284 19 H8 -1.1792 1.5034 -1.1570 H 1 UNK 0.0284 20 H9 0.5094 -2.2111 -0.2581 H 1 UNK 0.0620 21 H10 0.2262 1.7902 0.9785 H 1 UNK 0.0620 22 H11 2.8304 -1.8547 -0.8904 H 1 UNK 0.0618 23 H12 2.5469 2.1524 0.3471 H 1 UNK 0.0618 24 H13 3.8465 0.3281 -0.5871 H 1 UNK 0.0618 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 3 4 1 5 4 6 ar 6 4 7 ar 7 6 8 ar 8 7 9 ar 9 8 10 ar 10 9 10 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBD01230 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2594 0.1452 -0.0484 N.4 1 UNK 0.2270 2 C -1.8554 0.2856 -0.4459 C.3 1 UNK -0.0217 3 C1 -0.9478 -0.2401 0.6811 C.3 1 UNK 0.0152 4 C2 0.5243 -0.1763 0.3513 C.ar 1 UNK -0.0421 5 C3 -1.5928 1.7557 -0.7726 C.3 1 UNK -0.0213 6 C4 1.1290 -1.2584 -0.2684 C.ar 1 UNK -0.0584 7 C5 1.2439 0.9629 0.6746 C.ar 1 UNK -0.0584 8 C6 -3.5611 -1.2371 0.2840 C.3 1 UNK -0.0446 9 C7 2.4890 -1.1997 -0.5727 C.ar 1 UNK -0.0615 10 C8 2.6039 1.0217 0.3702 C.ar 1 UNK -0.0615 11 C9 3.2264 -0.0596 -0.2534 C.ar 1 UNK -0.0617 12 H -3.8574 0.4428 -0.8192 H 1 UNK 0.2013 13 H1 -3.4281 0.7254 0.7734 H 1 UNK 0.2013 14 H2 -1.6382 -0.2941 -1.3186 H 1 UNK 0.0851 15 H3 -1.2068 -1.2598 0.8761 H 1 UNK 0.0368 16 H4 -1.1064 0.3899 1.5313 H 1 UNK 0.0368 17 H5 -1.8039 2.3555 0.0879 H 1 UNK 0.0284 18 H6 -2.2230 2.0592 -1.5823 H 1 UNK 0.0284 19 H7 -0.5676 1.8813 -1.0522 H 1 UNK 0.0284 20 H8 0.5785 -2.0994 -0.5024 H 1 UNK 0.0620 21 H9 0.7782 1.7599 1.1360 H 1 UNK 0.0620 22 H10 -3.3875 -1.8557 -0.5716 H 1 UNK 0.0777 23 H11 -4.5862 -1.3172 0.5800 H 1 UNK 0.0777 24 H12 -2.9317 -1.5561 1.0883 H 1 UNK 0.0777 25 H13 2.9496 -1.9997 -1.0340 H 1 UNK 0.0618 26 H14 3.1495 1.8652 0.6064 H 1 UNK 0.0618 27 H15 4.2326 -0.0161 -0.4785 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 5 1 5 3 4 1 6 4 6 ar 7 4 7 ar 8 6 9 ar 9 7 10 ar 10 9 11 ar 11 10 11 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 11 27 1 @MOLECULE FDBD01231 54 54 0 0 0 SMALL GASTEIGER @ATOM 1 I -0.5369 2.3859 -1.1336 I 1 UNK -0.0410 2 I1 1.2414 -3.4510 -0.8505 I 1 UNK -0.0411 3 I2 5.2883 1.0236 0.0859 I 1 UNK -0.0399 4 O -3.2873 -1.7660 2.1056 O.3 1 UNK -0.3869 5 O1 -4.5461 0.6014 2.4071 O.3 1 UNK -0.3865 6 O2 -4.4417 2.6497 0.5226 O.3 1 UNK -0.3869 7 O3 -6.2750 1.7300 -1.3033 O.3 1 UNK -0.3924 8 O4 -3.7943 -3.7244 -0.6451 O.2 1 UNK -0.2990 9 O5 -1.0094 -1.0150 -2.3872 O.2 1 UNK -0.2701 10 O6 2.8467 4.6352 0.8827 O.2 1 UNK -0.2756 11 O7 3.9251 -2.3313 2.0816 O.2 1 UNK -0.2758 12 N -1.4934 -1.0777 -0.1200 N.am 1 UNK -0.2993 13 N1 2.5974 2.7122 -0.4607 N.am 1 UNK -0.2728 14 N2 4.0078 -1.9171 -0.2361 N.am 1 UNK -0.2840 15 C -3.7521 -1.1030 0.9211 C.3 1 UNK 0.1084 16 C1 -3.7800 0.4119 1.2093 C.3 1 UNK 0.1111 17 C2 -2.8565 -1.5282 -0.2500 C.3 1 UNK 0.1070 18 C3 -4.3695 1.2894 0.0924 C.3 1 UNK 0.1065 19 C4 -5.7838 0.8561 -0.2913 C.3 1 UNK 0.0727 20 C5 -2.8067 -3.0376 -0.3953 C.2 1 UNK 0.1430 21 C6 -0.6726 -0.8557 -1.2169 C.2 1 UNK 0.2468 22 C7 0.7145 -0.4184 -0.9138 C.ar 1 UNK 0.0665 23 C8 0.9935 0.9347 -0.8321 C.ar 1 UNK 0.0490 24 C9 2.2959 1.3453 -0.5476 C.ar 1 UNK 0.0648 25 C10 1.6969 -1.3738 -0.7203 C.ar 1 UNK 0.0488 26 C11 2.9993 -0.9632 -0.4358 C.ar 1 UNK 0.0625 27 C12 3.2987 0.3963 -0.3495 C.ar 1 UNK 0.0580 28 C13 3.1166 3.3983 -1.6802 C.3 1 UNK 0.0083 29 C14 2.5143 3.4532 0.7639 C.2 1 UNK 0.2165 30 C15 4.3949 -2.5180 0.9639 C.2 1 UNK 0.2141 31 C16 1.9500 2.7527 1.9787 C.3 1 UNK 0.0127 32 C17 5.5241 -3.4954 0.7544 C.3 1 UNK 0.0125 33 H -3.8422 -1.5093 2.8587 H 1 UNK 0.2100 34 H1 -4.1793 0.0503 3.1161 H 1 UNK 0.2100 35 H2 -3.5566 2.9566 0.7743 H 1 UNK 0.2100 36 H3 -7.1732 1.4624 -1.5535 H 1 UNK 0.2095 37 H4 -1.1306 -0.9214 0.7818 H 1 UNK 0.1498 38 H5 4.5032 -2.1973 -1.0394 H 1 UNK 0.1549 39 H6 -4.7485 -1.3752 0.6420 H 1 UNK 0.0643 40 H7 -2.7617 0.7284 1.2977 H 1 UNK 0.0646 41 H8 -3.3032 -1.0696 -1.1074 H 1 UNK 0.0601 42 H9 -3.7234 1.1825 -0.7538 H 1 UNK 0.0643 43 H10 -5.7640 -0.1475 -0.6619 H 1 UNK 0.0584 44 H11 -6.4218 0.8996 0.5666 H 1 UNK 0.0584 45 H12 -1.8973 -3.5113 -0.2784 H 1 UNK 0.1047 46 H13 3.1151 2.7137 -2.5025 H 1 UNK 0.0433 47 H14 4.1153 3.7377 -1.5005 H 1 UNK 0.0433 48 H15 2.4916 4.2354 -1.9118 H 1 UNK 0.0433 49 H16 1.9504 3.4255 2.8107 H 1 UNK 0.0323 50 H17 2.5523 1.8991 2.2100 H 1 UNK 0.0323 51 H18 0.9479 2.4376 1.7753 H 1 UNK 0.0323 52 H19 5.7937 -3.9352 1.6919 H 1 UNK 0.0323 53 H20 6.3690 -2.9819 0.3452 H 1 UNK 0.0323 54 H21 5.2108 -4.2626 0.0775 H 1 UNK 0.0323 @BOND 1 1 23 1 2 2 25 1 3 3 27 1 4 4 15 1 5 5 16 1 6 6 18 1 7 7 19 1 8 8 20 2 9 9 21 2 10 10 29 2 11 11 30 2 12 12 17 1 13 12 21 am 14 13 24 1 15 13 28 1 16 13 29 am 17 14 26 1 18 14 30 am 19 15 16 1 20 15 17 1 21 16 18 1 22 17 20 1 23 18 19 1 24 21 22 1 25 22 23 ar 26 22 25 ar 27 23 24 ar 28 24 27 ar 29 25 26 ar 30 26 27 ar 31 29 31 1 32 30 32 1 33 4 33 1 34 5 34 1 35 6 35 1 36 7 36 1 37 12 37 1 38 14 38 1 39 15 39 1 40 16 40 1 41 17 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 28 46 1 47 28 47 1 48 28 48 1 49 31 49 1 50 31 50 1 51 31 51 1 52 32 52 1 53 32 53 1 54 32 54 1 @MOLECULE FDBD01232 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7090 -1.5937 0.3547 O.3 1 UNK -0.3611 2 N 2.7111 0.3546 -0.2279 N.4 1 UNK 0.2387 3 C 1.2917 0.7623 -0.0625 C.3 1 UNK 0.0071 4 C1 0.3666 -0.4375 -0.4220 C.3 1 UNK 0.1260 5 C2 2.9913 -0.8585 0.5569 C.3 1 UNK -0.0078 6 C3 2.0599 -1.9825 0.1347 C.3 1 UNK 0.0886 7 C4 0.9502 1.9738 -0.9463 C.3 1 UNK -0.0188 8 C5 -1.1040 -0.1770 -0.1627 C.ar 1 UNK -0.0135 9 C6 3.6544 1.4072 0.1596 C.3 1 UNK -0.0427 10 C7 -2.0702 -0.8032 -0.9483 C.ar 1 UNK -0.0559 11 C8 -1.4873 0.6882 0.8607 C.ar 1 UNK -0.0559 12 C9 -3.4234 -0.5636 -0.7098 C.ar 1 UNK -0.0614 13 C10 -2.8405 0.9279 1.0991 C.ar 1 UNK -0.0614 14 C11 -3.8087 0.3020 0.3140 C.ar 1 UNK -0.0617 15 H 2.8436 0.1705 -1.2223 H 1 UNK 0.2035 16 H1 1.1371 1.0483 0.9569 H 1 UNK 0.0877 17 H2 0.5192 -0.5889 -1.4702 H 1 UNK 0.0703 18 H3 2.8446 -0.6492 1.5959 H 1 UNK 0.0837 19 H4 4.0034 -1.1601 0.3848 H 1 UNK 0.0837 20 H5 2.2047 -2.1932 -0.9043 H 1 UNK 0.0614 21 H6 2.2755 -2.8572 0.7120 H 1 UNK 0.0614 22 H7 1.0957 1.7173 -1.9748 H 1 UNK 0.0285 23 H8 1.5880 2.7937 -0.6895 H 1 UNK 0.0285 24 H9 -0.0707 2.2533 -0.7894 H 1 UNK 0.0285 25 H10 3.5393 1.6235 1.2012 H 1 UNK 0.0778 26 H11 3.4580 2.2902 -0.4119 H 1 UNK 0.0778 27 H12 4.6546 1.0764 -0.0276 H 1 UNK 0.0778 28 H13 -1.7846 -1.4435 -1.7056 H 1 UNK 0.0621 29 H14 -0.7706 1.1510 1.4414 H 1 UNK 0.0621 30 H15 -4.1396 -1.0267 -1.2908 H 1 UNK 0.0618 31 H16 -3.1254 1.5684 1.8565 H 1 UNK 0.0618 32 H17 -4.8099 0.4793 0.4905 H 1 UNK 0.0618 @BOND 1 1 4 1 2 1 6 1 3 2 3 1 4 2 5 1 5 2 9 1 6 3 4 1 7 3 7 1 8 4 8 1 9 5 6 1 10 8 10 ar 11 8 11 ar 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 13 14 ar 16 2 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 9 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 14 32 1 @MOLECULE FDBD01233 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1533 -0.7351 -1.3375 O.3 1 UNK -0.4855 2 O1 -2.0783 0.3011 -3.0557 O.3 1 UNK -0.3831 3 O2 1.6580 0.8653 0.0354 O.3 1 UNK -0.4843 4 N -3.0290 0.1149 0.5181 N.4 1 UNK 0.2307 5 C -2.6648 0.7023 -0.7641 C.3 1 UNK -0.0035 6 C1 -2.4692 -0.3597 -1.8487 C.3 1 UNK 0.1285 7 C2 -3.1536 1.1410 1.5444 C.3 1 UNK -0.0283 8 C3 -1.4050 -1.3962 -1.4953 C.3 1 UNK 0.1206 9 C4 -1.8334 1.8889 1.7077 C.3 1 UNK -0.0219 10 C5 -3.5840 0.4957 2.8579 C.3 1 UNK -0.0219 11 C6 0.7258 -1.2871 -0.4447 C.ar 1 UNK 0.1620 12 C7 1.6309 -0.4812 0.2391 C.ar 1 UNK 0.1624 13 C8 0.7028 -2.6619 -0.2311 C.ar 1 UNK -0.0163 14 C9 2.5215 -1.0561 1.1458 C.ar 1 UNK -0.0163 15 C10 1.5934 -3.2365 0.6757 C.ar 1 UNK -0.0581 16 C11 2.5027 -2.4336 1.3640 C.ar 1 UNK -0.0581 17 C12 2.9140 1.5206 0.2003 C.3 1 UNK 0.1077 18 C13 2.9819 2.6727 -0.7464 C.2 1 UNK -0.0542 19 C14 3.1396 3.9449 -0.3649 C.2 1 UNK -0.0995 20 H -2.7462 0.9634 -3.2926 H 1 UNK 0.2102 21 H1 -2.3081 -0.5505 0.7972 H 1 UNK 0.2017 22 H2 -3.9285 -0.3552 0.4170 H 1 UNK 0.2017 23 H3 -1.7519 1.2480 -0.6468 H 1 UNK 0.0841 24 H4 -3.4638 1.3442 -1.0715 H 1 UNK 0.0841 25 H5 -3.3957 -0.8844 -1.9546 H 1 UNK 0.0681 26 H6 -3.8983 1.8511 1.2509 H 1 UNK 0.0845 27 H7 -1.6701 -1.8865 -0.5820 H 1 UNK 0.0725 28 H8 -1.3348 -2.1251 -2.2755 H 1 UNK 0.0725 29 H9 -1.0680 1.2014 2.0018 H 1 UNK 0.0284 30 H10 -1.9418 2.6443 2.4577 H 1 UNK 0.0284 31 H11 -1.5647 2.3454 0.7780 H 1 UNK 0.0284 32 H12 -2.8471 -0.2175 3.1632 H 1 UNK 0.0284 33 H13 -4.5234 0.0019 2.7217 H 1 UNK 0.0284 34 H14 -3.6834 1.2501 3.6102 H 1 UNK 0.0284 35 H15 0.0293 -3.2542 -0.7417 H 1 UNK 0.0655 36 H16 3.1944 -0.4622 1.6552 H 1 UNK 0.0655 37 H17 1.5795 -4.2557 0.8373 H 1 UNK 0.0619 38 H18 3.1617 -2.8588 2.0348 H 1 UNK 0.0619 39 H19 3.7080 0.8348 -0.0099 H 1 UNK 0.0742 40 H20 3.0130 1.8700 1.2068 H 1 UNK 0.0742 41 H21 2.9024 2.4757 -1.7563 H 1 UNK 0.0600 42 H22 3.2224 4.1766 0.6373 H 1 UNK 0.0533 43 H23 3.1785 4.6948 -1.0728 H 1 UNK 0.0533 @BOND 1 1 8 1 2 1 11 1 3 2 6 1 4 3 12 1 5 3 17 1 6 4 5 1 7 4 7 1 8 5 6 1 9 6 8 1 10 7 9 1 11 7 10 1 12 11 12 ar 13 11 13 ar 14 12 14 ar 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 17 18 1 19 18 19 2 20 2 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 13 35 1 36 14 36 1 37 15 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 19 42 1 43 19 43 1 @MOLECULE FDBD01234 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4009 2.2821 0.1007 S.O2 1 UNK 0.0746 2 O -1.1139 3.1820 0.9995 O.2 1 UNK -0.1499 3 O1 -0.0669 2.7476 -1.2398 O.2 1 UNK -0.1499 4 N 1.0302 1.7512 0.8998 N.pl3 1 UNK -0.1836 5 N1 1.7323 -0.4930 1.0884 N.ar 1 UNK -0.2185 6 N2 2.3186 0.8216 -0.8442 N.ar 1 UNK -0.2217 7 N3 -3.5870 -2.7175 -0.3590 N.pl3 1 UNK -0.3580 8 C -1.3362 0.8140 -0.0343 C.ar 1 UNK 0.1087 9 C1 -2.2224 0.4558 0.9816 C.ar 1 UNK -0.0333 10 C2 -1.1974 -0.0009 -1.1580 C.ar 1 UNK -0.0333 11 C3 -2.8308 -1.5319 -0.2494 C.ar 1 UNK 0.0247 12 C4 -2.9696 -0.7172 0.8740 C.ar 1 UNK -0.0392 13 C5 -1.9446 -1.1737 -1.2655 C.ar 1 UNK -0.0392 14 C6 1.7357 0.6259 0.3481 C.ar 1 UNK 0.2349 15 C7 2.4032 -1.5280 0.5419 C.ar 1 UNK 0.0433 16 C8 3.0480 -1.4660 -0.6767 C.ar 1 UNK -0.0224 17 C9 2.9716 -0.2538 -1.3316 C.ar 1 UNK 0.0329 18 C10 2.4302 -2.7982 1.3244 C.3 1 UNK -0.0222 19 H 1.3556 2.2050 1.7106 H 1 UNK 0.1767 20 H1 -4.2125 -2.9705 0.3580 H 1 UNK 0.1423 21 H2 -3.4894 -3.2921 -1.1525 H 1 UNK 0.1423 22 H3 -2.3253 1.0586 1.8129 H 1 UNK 0.0638 23 H4 -0.5419 0.2640 -1.9097 H 1 UNK 0.0638 24 H5 -3.6251 -0.9822 1.6257 H 1 UNK 0.0636 25 H6 -1.8419 -1.7765 -2.0968 H 1 UNK 0.0636 26 H7 3.5543 -2.2735 -1.0724 H 1 UNK 0.0651 27 H8 3.4407 -0.1647 -2.2465 H 1 UNK 0.0831 28 H9 1.8846 -2.6675 2.2355 H 1 UNK 0.0293 29 H10 3.4437 -3.0569 1.5496 H 1 UNK 0.0293 30 H11 1.9816 -3.5810 0.7492 H 1 UNK 0.0293 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 8 1 5 4 14 1 6 5 14 ar 7 5 15 ar 8 6 14 ar 9 6 17 ar 10 7 11 1 11 8 9 ar 12 8 10 ar 13 9 12 ar 14 10 13 ar 15 11 12 ar 16 11 13 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 4 19 1 21 7 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 12 24 1 26 13 25 1 27 16 26 1 28 17 27 1 29 18 28 1 30 18 29 1 31 18 30 1 @MOLECULE FDBD01235 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.6325 2.2834 0.1558 S.O2 1 UNK 0.0746 2 O -1.4523 3.1825 0.9595 O.2 1 UNK -0.1499 3 O1 -0.1471 2.7447 -1.1392 O.2 1 UNK -0.1499 4 N 0.6989 1.7680 1.1202 N.pl3 1 UNK -0.1836 5 N1 1.3895 -0.4700 1.4030 N.ar 1 UNK -0.2185 6 N2 2.1890 0.8394 -0.4554 N.ar 1 UNK -0.2185 7 N3 -3.7069 -2.7432 -0.6435 N.pl3 1 UNK -0.3580 8 C -1.5349 0.8074 -0.0789 C.ar 1 UNK 0.1087 9 C1 -2.5316 0.4476 0.8285 C.ar 1 UNK -0.0333 10 C2 -1.2595 -0.0122 -1.1736 C.ar 1 UNK -0.0333 11 C3 1.4722 0.6454 0.6619 C.ar 1 UNK 0.2352 12 C4 -2.9772 -1.5511 -0.4533 C.ar 1 UNK 0.0247 13 C5 -3.2526 -0.7317 0.6412 C.ar 1 UNK -0.0392 14 C6 -1.9807 -1.1915 -1.3607 C.ar 1 UNK -0.0392 15 C7 2.1268 -1.5028 0.9446 C.ar 1 UNK 0.0436 16 C8 2.9017 -0.2336 -0.8567 C.ar 1 UNK 0.0436 17 C9 2.9095 -1.4418 -0.1902 C.ar 1 UNK -0.0194 18 C10 2.0709 -2.7684 1.7324 C.3 1 UNK -0.0222 19 C11 3.7169 -0.0720 -2.0956 C.3 1 UNK -0.0222 20 H 0.9238 2.2287 1.9607 H 1 UNK 0.1767 21 H1 -4.4103 -2.9973 -0.0032 H 1 UNK 0.1423 22 H2 -3.5128 -3.3211 -1.4165 H 1 UNK 0.1423 23 H3 -2.7355 1.0539 1.6383 H 1 UNK 0.0638 24 H4 -0.5223 0.2539 -1.8450 H 1 UNK 0.0638 25 H5 -3.9898 -0.9979 1.3125 H 1 UNK 0.0636 26 H6 -1.7770 -1.7979 -2.1705 H 1 UNK 0.0636 27 H7 3.4645 -2.2473 -0.5190 H 1 UNK 0.0653 28 H8 1.4212 -2.6372 2.5724 H 1 UNK 0.0293 29 H9 3.0528 -3.0180 2.0765 H 1 UNK 0.0293 30 H10 1.6985 -3.5577 1.1134 H 1 UNK 0.0293 31 H11 3.5930 0.9199 -2.4772 H 1 UNK 0.0293 32 H12 3.3936 -0.7797 -2.8301 H 1 UNK 0.0293 33 H13 4.7488 -0.2403 -1.8680 H 1 UNK 0.0293 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 8 1 5 4 11 1 6 5 11 ar 7 5 15 ar 8 6 11 ar 9 6 16 ar 10 7 12 1 11 8 9 ar 12 8 10 ar 13 9 13 ar 14 10 14 ar 15 12 13 ar 16 12 14 ar 17 15 17 ar 18 15 18 1 19 16 17 ar 20 16 19 1 21 4 20 1 22 7 21 1 23 7 22 1 24 9 23 1 25 10 24 1 26 13 25 1 27 14 26 1 28 17 27 1 29 18 28 1 30 18 29 1 31 18 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE FDBD01236 72 72 0 0 0 SMALL USER_CHARGES @ATOM 1 I 13.7551 3.6301 2.9209 I 1 UNK 0.0000 2 I1 9.9782 5.6329 -1.2679 I 1 UNK 0.0000 3 I2 1.0211 7.3219 2.3101 I 1 UNK 0.0000 4 I3 -3.7233 9.7781 -0.3946 I 1 UNK 0.0000 5 I4 14.7115 10.2819 0.5514 I 1 UNK 0.0000 6 I5 16.2825 5.1612 -2.1382 I 1 UNK 0.0000 7 I6 0.9069 14.4547 0.5072 I 1 UNK 0.0000 8 Na -1.6376 -0.4987 -0.9251 Na 1 UNK 0.0000 9 Na1 11.2724 -4.4695 -1.1120 Na 1 UNK 0.0000 10 O 12.0190 5.6440 1.1704 O.3 1 UNK 0.0000 11 O1 -1.0817 9.5111 1.3744 O.3 1 UNK 0.0000 12 O2 9.6222 -2.3765 -0.7408 O.co2 1 UNK -0.5000 13 O3 11.0972 -2.7064 0.8913 O.co2 1 UNK -0.5000 14 O4 -3.4679 1.4827 -0.7236 O.co2 1 UNK -0.5000 15 O5 -1.8302 1.5231 0.7812 O.co2 1 UNK -0.5000 16 O6 16.3340 8.2297 -1.2677 O.3 1 UNK 0.0000 17 O7 1.6874 12.8563 -2.1405 O.3 1 UNK 0.0000 18 N 8.9612 0.0008 0.5956 N.4 1 UNK 1.0000 19 N1 -4.5023 3.7272 0.6107 N.4 1 UNK 1.0000 20 C 11.1104 0.2804 -0.5735 C.3 1 UNK 0.0000 21 C1 -2.5432 4.4009 -0.7164 C.3 1 UNK 0.0000 22 C2 10.3435 -0.4941 0.5145 C.3 1 UNK 0.0000 23 C3 11.3523 1.7115 -0.1070 C.ar 1 UNK 0.0000 24 C4 -3.0581 3.5163 0.4337 C.3 1 UNK 0.0000 25 C5 -2.1545 5.7665 -0.1629 C.ar 1 UNK 0.0000 26 C6 10.6962 2.7712 -0.7370 C.ar 1 UNK 0.0000 27 C7 12.2309 1.9623 0.9497 C.ar 1 UNK 0.0000 28 C8 -2.9335 6.8886 -0.4541 C.ar 1 UNK 0.0000 29 C9 -1.0159 5.8939 0.6361 C.ar 1 UNK 0.0000 30 C10 11.7986 4.3350 0.7459 C.ar 1 UNK 0.0000 31 C11 12.4555 3.2736 1.3755 C.ar 1 UNK 0.0000 32 C12 10.9252 4.0834 -0.3162 C.ar 1 UNK 0.0000 33 C13 -1.4385 8.2665 0.8593 C.ar 1 UNK 0.0000 34 C14 -0.6573 7.1436 1.1462 C.ar 1 UNK 0.0000 35 C15 -2.5742 8.1396 0.0532 C.ar 1 UNK 0.0000 36 C16 10.3567 -1.9613 0.1959 C.2 1 UNK 0.0000 37 C17 -2.7640 2.0736 0.1391 C.2 1 UNK 0.0000 38 C18 13.1006 6.2784 0.5565 C.ar 1 UNK 0.0000 39 C19 -0.3840 10.3350 0.4895 C.ar 1 UNK 0.0000 40 C20 13.9588 5.5770 -0.2965 C.ar 1 UNK 0.0000 41 C21 13.3312 7.6346 0.7974 C.ar 1 UNK 0.0000 42 C22 -0.1321 11.6629 0.8421 C.ar 1 UNK 0.0000 43 C23 0.0674 9.8522 -0.7437 C.ar 1 UNK 0.0000 44 C24 14.4056 8.2872 0.1880 C.ar 1 UNK 0.0000 45 C25 15.0384 6.2230 -0.9023 C.ar 1 UNK 0.0000 46 C26 0.5570 12.5073 -0.0319 C.ar 1 UNK 0.0000 47 C27 0.7581 10.6931 -1.6193 C.ar 1 UNK 0.0000 48 C28 15.2623 7.5820 -0.6624 C.ar 1 UNK 0.0000 49 C29 1.0024 12.0220 -1.2649 C.ar 1 UNK 0.0000 50 H 16.4828 9.1406 -1.1060 H 1 UNK 0.0000 51 H1 1.8526 13.7481 -1.9052 H 1 UNK 0.0000 52 H2 8.9691 0.9975 0.8123 H 1 UNK 0.0000 53 H3 8.4623 -0.5027 1.3290 H 1 UNK 0.0000 54 H4 8.4934 -0.1491 -0.2983 H 1 UNK 0.0000 55 H5 -4.6803 4.7117 0.8096 H 1 UNK 0.0000 56 H6 -4.8363 3.1575 1.3880 H 1 UNK 0.0000 57 H7 -4.9922 3.4587 -0.2427 H 1 UNK 0.0000 58 H8 12.0497 -0.1983 -0.7564 H 1 UNK 0.0000 59 H9 10.5337 0.2928 -1.4747 H 1 UNK 0.0000 60 H10 -1.6885 3.9408 -1.1667 H 1 UNK 0.0000 61 H11 -3.3112 4.5167 -1.4524 H 1 UNK 0.0000 62 H12 10.8186 -0.3431 1.4613 H 1 UNK 0.0000 63 H13 -2.5593 3.7842 1.3416 H 1 UNK 0.0000 64 H14 10.0423 2.5849 -1.5133 H 1 UNK 0.0000 65 H15 12.7142 1.1786 1.4159 H 1 UNK 0.0000 66 H16 -3.7748 6.7935 -1.0442 H 1 UNK 0.0000 67 H17 -0.4397 5.0647 0.8495 H 1 UNK 0.0000 68 H18 13.7930 4.5750 -0.4795 H 1 UNK 0.0000 69 H19 12.7045 8.1575 1.4290 H 1 UNK 0.0000 70 H20 -0.4569 12.0223 1.7534 H 1 UNK 0.0000 71 H21 -0.1108 8.8705 -1.0075 H 1 UNK 0.0000 72 H22 1.0880 10.3326 -2.5283 H 1 UNK 0.0000 @BOND 1 31 1 1 2 32 2 1 3 34 3 1 4 35 4 1 5 44 5 1 6 45 6 1 7 46 7 1 8 10 30 1 9 38 10 1 10 11 33 1 11 39 11 1 12 36 12 ar 13 36 13 ar 14 37 14 ar 15 37 15 ar 16 48 16 1 17 49 17 1 18 23 20 1 19 25 21 1 20 22 18 1 21 20 22 1 22 22 36 1 23 26 23 ar 24 27 23 ar 25 24 19 1 26 21 24 1 27 24 37 1 28 28 25 ar 29 29 25 ar 30 32 26 ar 31 31 27 ar 32 35 28 ar 33 34 29 ar 34 30 31 ar 35 30 32 ar 36 33 34 ar 37 33 35 ar 38 38 40 ar 39 41 38 ar 40 42 39 ar 41 39 43 ar 42 40 45 ar 43 44 41 ar 44 46 42 ar 45 43 47 ar 46 44 48 ar 47 45 48 ar 48 46 49 ar 49 47 49 ar 50 16 50 1 51 17 51 1 52 18 52 1 53 18 53 1 54 18 54 1 55 19 55 1 56 19 56 1 57 19 57 1 58 20 58 1 59 20 59 1 60 21 60 1 61 21 61 1 62 22 62 1 63 24 63 1 64 26 64 1 65 27 65 1 66 28 66 1 67 29 67 1 68 40 68 1 69 41 69 1 70 42 70 1 71 43 71 1 72 47 72 1 @MOLECULE FDBD01237 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6855 -3.3699 0.0247 O.3 1 UNK -0.3915 2 O1 5.6807 1.4528 2.3679 O.3 1 UNK -0.3918 3 O2 -7.3843 1.1684 -0.8260 O.co2 1 UNK -0.5498 4 O3 -6.4283 -0.8845 -0.6579 O.co2 1 UNK -0.5498 5 C -0.0620 -0.9320 0.4172 C.3 1 UNK -0.0299 6 C1 -1.0600 0.0790 -0.1942 C.3 1 UNK -0.0258 7 C2 1.2677 -1.0097 -0.3595 C.3 1 UNK -0.0083 8 C3 1.9218 0.4148 -0.3529 C.3 1 UNK -0.0299 9 C4 3.3176 0.4374 -1.0818 C.3 1 UNK -0.0258 10 C5 -2.2512 -0.1226 0.7744 C.3 1 UNK -0.0328 11 C6 4.2522 -0.6434 -0.4473 C.3 1 UNK -0.0307 12 C7 -0.4237 1.4727 -0.1317 C.3 1 UNK -0.0468 13 C8 0.9368 1.5082 -0.8461 C.3 1 UNK -0.0489 14 C9 2.2272 -2.0647 0.2252 C.3 1 UNK 0.0589 15 C10 -0.9115 -2.1869 0.6096 C.3 1 UNK -0.0491 16 C11 -2.3109 -1.6536 0.9664 C.3 1 UNK -0.0492 17 C12 3.6032 -2.0322 -0.4401 C.3 1 UNK -0.0232 18 C13 4.0268 1.8194 -0.9738 C.3 1 UNK -0.0448 19 C14 -1.4678 -0.2422 -1.6542 C.3 1 UNK -0.0590 20 C15 -3.5855 0.4731 0.3487 C.3 1 UNK -0.0402 21 C16 4.7255 -0.2665 0.9719 C.3 1 UNK -0.0234 22 C17 3.1553 0.1534 -2.5976 C.3 1 UNK -0.0590 23 C18 4.4630 2.1812 0.4405 C.3 1 UNK -0.0263 24 C19 5.3791 1.1112 1.0193 C.3 1 UNK 0.0555 25 C20 -4.6706 0.1483 1.3958 C.3 1 UNK -0.0451 26 C21 -3.4387 1.9814 0.1220 C.3 1 UNK -0.0621 27 C22 -6.0331 0.7706 1.0844 C.3 1 UNK -0.0130 28 C23 -6.6151 0.2361 -0.2049 C.2 1 UNK 0.0418 29 H 0.8090 -3.4230 0.4369 H 1 UNK 0.2098 30 H1 6.2645 0.7786 2.7494 H 1 UNK 0.2098 31 H2 0.3540 -0.6642 1.3659 H 1 UNK 0.0310 32 H3 1.0669 -1.3205 -1.3635 H 1 UNK 0.0331 33 H4 2.1368 0.6614 0.6659 H 1 UNK 0.0310 34 H5 -2.0819 0.4221 1.6797 H 1 UNK 0.0309 35 H6 5.1175 -0.6793 -1.0756 H 1 UNK 0.0308 36 H7 -0.2843 1.7447 0.8937 H 1 UNK 0.0271 37 H8 -1.0779 2.1608 -0.6250 H 1 UNK 0.0271 38 H9 0.7730 1.3690 -1.8943 H 1 UNK 0.0268 39 H10 1.3829 2.4561 -0.6283 H 1 UNK 0.0268 40 H11 2.3382 -1.8375 1.2649 H 1 UNK 0.0596 41 H12 -0.5223 -2.7890 1.4039 H 1 UNK 0.0268 42 H13 -0.9226 -2.8084 -0.2614 H 1 UNK 0.0268 43 H14 -3.0469 -2.0803 0.3174 H 1 UNK 0.0268 44 H15 -2.5816 -1.9102 1.9693 H 1 UNK 0.0268 45 H16 4.2487 -2.7039 0.0862 H 1 UNK 0.0293 46 H17 3.4630 -2.3169 -1.4620 H 1 UNK 0.0293 47 H18 3.3510 2.5728 -1.3209 H 1 UNK 0.0271 48 H19 4.9154 1.7594 -1.5669 H 1 UNK 0.0271 49 H20 -1.9114 -1.2151 -1.6948 H 1 UNK 0.0235 50 H21 -0.6002 -0.2194 -2.2801 H 1 UNK 0.0235 51 H22 -2.1733 0.4861 -1.9959 H 1 UNK 0.0235 52 H23 -3.8931 0.0359 -0.5782 H 1 UNK 0.0301 53 H24 5.4356 -0.9955 1.3024 H 1 UNK 0.0293 54 H25 3.8650 -0.2418 1.6074 H 1 UNK 0.0293 55 H26 2.6702 -0.7906 -2.7337 H 1 UNK 0.0235 56 H27 4.1194 0.1291 -3.0611 H 1 UNK 0.0235 57 H28 2.5643 0.9257 -3.0439 H 1 UNK 0.0235 58 H29 3.5964 2.2731 1.0613 H 1 UNK 0.0290 59 H30 4.9989 3.1067 0.4058 H 1 UNK 0.0290 60 H31 6.2733 1.0680 0.4332 H 1 UNK 0.0593 61 H32 -4.3422 0.5131 2.3466 H 1 UNK 0.0271 62 H33 -4.8033 -0.9134 1.3889 H 1 UNK 0.0271 63 H34 -3.1309 2.4507 1.0330 H 1 UNK 0.0233 64 H35 -4.3781 2.3884 -0.1892 H 1 UNK 0.0233 65 H36 -2.7046 2.1584 -0.6361 H 1 UNK 0.0233 66 H37 -5.9178 1.8309 0.9986 H 1 UNK 0.0325 67 H38 -6.7026 0.5188 1.8802 H 1 UNK 0.0325 @BOND 1 1 14 1 2 2 24 1 3 3 28 ar 4 4 28 ar 5 5 6 1 6 5 7 1 7 5 15 1 8 6 10 1 9 6 12 1 10 6 19 1 11 7 8 1 12 7 14 1 13 8 9 1 14 8 13 1 15 9 11 1 16 9 18 1 17 9 22 1 18 10 16 1 19 10 20 1 20 11 17 1 21 11 21 1 22 12 13 1 23 14 17 1 24 15 16 1 25 18 23 1 26 20 25 1 27 20 26 1 28 21 24 1 29 23 24 1 30 25 27 1 31 27 28 1 32 1 29 1 33 2 30 1 34 5 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 26 65 1 69 27 66 1 70 27 67 1 @MOLECULE FDBD01238 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 4.4448 2.7936 -0.3807 Cl 1 UNK -0.0835 2 O -0.5837 2.0068 0.0210 O.2 1 UNK -0.4645 3 O1 -2.7902 0.1456 2.8428 O.3 1 UNK -0.8177 4 O2 -0.6964 -3.0804 1.6251 O.2 1 UNK -0.2735 5 N -0.8900 0.1407 1.4772 N.pl3 1 UNK -0.2947 6 N1 1.1012 -2.0605 0.5521 N.am 1 UNK -0.2727 7 C -0.2994 0.5916 0.1863 C.3 1 UNK 0.2317 8 C1 1.2462 0.4095 0.1941 C.ar 1 UNK 0.0420 9 C2 -0.8978 -0.0962 -1.0710 C.ar 1 UNK 0.0193 10 C3 -0.1924 -0.8545 2.2797 C.3 1 UNK 0.0917 11 C4 1.8551 -0.8723 0.2708 C.ar 1 UNK 0.0450 12 C5 -2.1419 0.5889 1.8975 C.2 1 UNK -0.0753 13 C6 0.0330 -2.1000 1.4545 C.2 1 UNK 0.2369 14 C7 2.0842 1.5324 0.0088 C.ar 1 UNK -0.0326 15 C8 -1.8747 2.3978 0.2970 C.2 1 UNK 0.0985 16 C9 -2.6807 1.7320 1.1312 C.2 1 UNK -0.0235 17 C10 3.2460 -0.9854 0.0733 C.ar 1 UNK -0.0384 18 C11 -0.4999 0.3215 -2.3334 C.ar 1 UNK -0.0528 19 C12 -1.8230 -1.1191 -0.9156 C.ar 1 UNK -0.0528 20 C13 1.5201 -3.3076 -0.0848 C.3 1 UNK 0.0083 21 C14 3.4639 1.3990 -0.1456 C.ar 1 UNK 0.0415 22 C15 4.0423 0.1397 -0.1286 C.ar 1 UNK -0.0416 23 C16 -2.3000 3.6346 -0.4257 C.3 1 UNK -0.0068 24 C17 -1.0377 -0.2960 -3.4627 C.ar 1 UNK -0.0613 25 C18 -2.3608 -1.7366 -2.0448 C.ar 1 UNK -0.0613 26 C19 -1.9681 -1.3250 -3.3184 C.ar 1 UNK -0.0617 27 H -0.7827 -1.0977 3.1383 H 1 UNK 0.0560 28 H1 0.7511 -0.4604 2.5951 H 1 UNK 0.0560 29 H2 1.6646 2.4750 -0.0128 H 1 UNK 0.0637 30 H3 -3.6678 2.0133 1.2386 H 1 UNK 0.0653 31 H4 3.6832 -1.9202 0.0784 H 1 UNK 0.0637 32 H5 0.1887 1.0833 -2.4358 H 1 UNK 0.0622 33 H6 -2.1109 -1.4206 0.0285 H 1 UNK 0.0622 34 H7 2.3417 -3.1139 -0.7423 H 1 UNK 0.0433 35 H8 0.7037 -3.7141 -0.6444 H 1 UNK 0.0433 36 H9 1.8215 -4.0078 0.6660 H 1 UNK 0.0433 37 H10 5.0599 0.0357 -0.2651 H 1 UNK 0.0633 38 H11 -1.4927 3.9887 -1.0322 H 1 UNK 0.0308 39 H12 -2.5695 4.3880 0.2847 H 1 UNK 0.0308 40 H13 -3.1423 3.4128 -1.0471 H 1 UNK 0.0308 41 H14 -0.7471 0.0085 -4.4050 H 1 UNK 0.0618 42 H15 -3.0492 -2.4980 -1.9380 H 1 UNK 0.0618 43 H16 -2.3660 -1.7818 -4.1539 H 1 UNK 0.0618 @BOND 1 1 21 1 2 2 7 1 3 2 15 2 4 3 12 0 5 4 13 2 6 5 7 1 7 5 10 1 8 5 12 1 9 6 11 1 10 6 13 am 11 6 20 1 12 7 8 1 13 7 9 1 14 8 11 ar 15 8 14 ar 16 9 18 ar 17 9 19 ar 18 10 13 1 19 11 17 ar 20 12 16 2 21 14 21 ar 22 15 16 0 23 15 23 1 24 17 22 ar 25 18 24 ar 26 19 25 ar 27 21 22 ar 28 24 26 ar 29 25 26 ar 30 10 27 1 31 10 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 20 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 @MOLECULE FDBD01239 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.1272 4.6481 -0.0090 Cl 1 UNK -0.0835 2 O 2.4736 -2.4243 1.5812 O.2 1 UNK -0.2732 3 N 2.1025 -0.3593 0.5671 N.am 1 UNK -0.2690 4 N1 -0.5235 -1.3252 1.7473 N.2 1 UNK -0.2734 5 C 3.0170 -0.4897 -1.7142 C.3 1 UNK -0.0248 6 C1 2.1607 -1.5852 -2.2369 C.3 1 UNK -0.0485 7 C2 3.6300 -1.5609 -2.5412 C.3 1 UNK -0.0485 8 C3 3.3238 -0.4669 -0.2310 C.3 1 UNK 0.0227 9 C4 1.2852 0.8112 0.3973 C.ar 1 UNK 0.0456 10 C5 1.8323 -1.3738 1.4929 C.2 1 UNK 0.2412 11 C6 -0.1099 0.8136 0.6046 C.ar 1 UNK 0.0233 12 C7 0.7131 -1.1068 2.4676 C.3 1 UNK 0.1170 13 C8 1.8856 2.0199 -0.0078 C.ar 1 UNK -0.0383 14 C9 -0.8824 -0.4327 0.8874 C.2 1 UNK 0.0750 15 C10 -0.8469 2.0060 0.4849 C.ar 1 UNK -0.0324 16 C11 1.1435 3.1959 -0.1440 C.ar 1 UNK -0.0416 17 C12 -2.1406 -0.6892 0.1284 C.ar 1 UNK 0.0006 18 C13 -0.2201 3.1916 0.1143 C.ar 1 UNK 0.0417 19 C14 -2.2730 -0.2009 -1.1656 C.ar 1 UNK -0.0526 20 C15 -3.1663 -1.4129 0.7238 C.ar 1 UNK -0.0526 21 C16 -3.4497 -0.4403 -1.8755 C.ar 1 UNK -0.0611 22 C17 -4.3430 -1.6522 0.0140 C.ar 1 UNK -0.0611 23 C18 -4.4846 -1.1658 -1.2857 C.ar 1 UNK -0.0617 24 H 2.9884 0.5786 -1.7665 H 1 UNK 0.0316 25 H1 1.4497 -1.3865 -3.0114 H 1 UNK 0.0269 26 H2 1.4877 -2.2947 -1.8028 H 1 UNK 0.0269 27 H3 4.2827 -2.2789 -2.0902 H 1 UNK 0.0269 28 H4 4.2205 -1.5864 -3.4332 H 1 UNK 0.0269 29 H5 3.8331 -1.3702 0.0327 H 1 UNK 0.0471 30 H6 3.9345 0.3878 -0.0274 H 1 UNK 0.0471 31 H7 0.7796 -1.7773 3.2988 H 1 UNK 0.0605 32 H8 0.7652 -0.1093 2.8512 H 1 UNK 0.0605 33 H9 2.8977 2.0369 -0.2087 H 1 UNK 0.0637 34 H10 -1.8615 2.0012 0.6737 H 1 UNK 0.0639 35 H11 1.6099 4.0687 -0.4370 H 1 UNK 0.0633 36 H12 -1.5054 0.3357 -1.5990 H 1 UNK 0.0624 37 H13 -3.0582 -1.7713 1.6855 H 1 UNK 0.0624 38 H14 -3.5545 -0.0806 -2.8371 H 1 UNK 0.0618 39 H15 -5.1088 -2.1891 0.4504 H 1 UNK 0.0618 40 H16 -5.3552 -1.3428 -1.8109 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 10 2 3 3 8 1 4 3 9 1 5 3 10 am 6 4 12 1 7 4 14 2 8 5 6 1 9 5 7 1 10 5 8 1 11 6 7 1 12 9 11 ar 13 9 13 ar 14 10 12 1 15 11 14 1 16 11 15 ar 17 13 16 ar 18 14 17 1 19 15 18 ar 20 16 18 ar 21 17 19 ar 22 17 20 ar 23 19 21 ar 24 20 22 ar 25 21 23 ar 26 22 23 ar 27 5 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 @MOLECULE FDBD01240 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.8736 -4.8042 0.3772 Cl 1 UNK -0.0835 2 S -2.3661 3.0068 1.6347 S.2 1 UNK -0.0379 3 F -4.2151 0.8753 -2.2062 F 1 UNK -0.1689 4 F1 -2.4436 2.0259 -1.6653 F 1 UNK -0.1689 5 F2 -2.2691 -0.1046 -2.1220 F 1 UNK -0.1689 6 F3 3.3013 1.7593 1.4853 F 1 UNK -0.2048 7 N -2.0333 0.4311 0.6856 N.am 1 UNK -0.2869 8 N1 0.7424 1.3190 1.5706 N.2 1 UNK -0.2761 9 C -1.2937 -0.8067 0.5897 C.ar 1 UNK 0.0438 10 C1 0.1129 -0.8733 0.6646 C.ar 1 UNK 0.0233 11 C2 0.9695 0.3444 0.7559 C.2 1 UNK 0.0777 12 C3 -3.2921 0.4946 -0.0781 C.3 1 UNK 0.1127 13 C4 -1.6270 1.4902 1.5167 C.2 1 UNK 0.0774 14 C5 -0.4330 1.2240 2.4199 C.3 1 UNK 0.0854 15 C6 -1.9925 -2.0162 0.4003 C.ar 1 UNK -0.0383 16 C7 0.7743 -2.1138 0.6130 C.ar 1 UNK -0.0324 17 C8 2.1528 0.4659 -0.1435 C.ar 1 UNK 0.0357 18 C9 -3.0468 0.8258 -1.5286 C.3 1 UNK 0.4056 19 C10 -1.3276 -3.2432 0.3312 C.ar 1 UNK -0.0416 20 C11 0.0547 -3.2929 0.4468 C.ar 1 UNK 0.0417 21 C12 3.2702 1.1774 0.2777 C.ar 1 UNK 0.1325 22 C13 2.1254 -0.1358 -1.3962 C.ar 1 UNK -0.0498 23 C14 4.3757 1.2884 -0.5657 C.ar 1 UNK -0.0258 24 C15 3.2310 -0.0247 -2.2395 C.ar 1 UNK -0.0610 25 C16 4.3560 0.6875 -1.8243 C.ar 1 UNK -0.0590 26 H -3.9193 1.2491 0.3488 H 1 UNK 0.0557 27 H1 -3.7612 -0.4658 -0.0294 H 1 UNK 0.0557 28 H2 -0.3874 1.9544 3.2005 H 1 UNK 0.0576 29 H3 -0.5019 0.2637 2.8869 H 1 UNK 0.0576 30 H4 -3.0204 -1.9949 0.3105 H 1 UNK 0.0637 31 H5 1.8021 -2.1495 0.6992 H 1 UNK 0.0639 32 H6 -1.8649 -4.1135 0.1940 H 1 UNK 0.0633 33 H7 1.2915 -0.6620 -1.7008 H 1 UNK 0.0625 34 H8 5.2082 1.8152 -0.2584 H 1 UNK 0.0646 35 H9 3.2165 -0.4695 -3.1706 H 1 UNK 0.0618 36 H10 5.1738 0.7699 -2.4483 H 1 UNK 0.0618 @BOND 1 1 20 1 2 2 13 2 3 3 18 1 4 4 18 1 5 5 18 1 6 6 21 1 7 7 9 1 8 7 12 1 9 7 13 1 10 8 11 2 11 8 14 1 12 9 10 ar 13 9 15 ar 14 10 11 1 15 10 16 ar 16 11 17 1 17 12 18 1 18 13 14 1 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 17 22 ar 23 19 20 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 25 ar 28 12 26 1 29 12 27 1 30 14 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 19 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE FDBD01241 151 154 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7557 -10.2834 1.5331 C.2 1 UNK 0.3281 2 O 3.0367 -9.5696 2.4831 O.2 1 UNK -0.2487 3 C1 1.4001 -10.9167 1.4303 C.3 1 UNK 0.1233 4 O1 -0.1907 -8.8616 2.0030 O.2 1 UNK -0.2666 5 N 0.6058 -10.2280 0.4243 N.am 1 UNK -0.2815 6 C2 -0.1793 -9.2022 0.8305 C.2 1 UNK 0.2883 7 O2 3.5913 -10.5721 0.5296 O.3 1 UNK -0.4594 8 C3 4.8560 -9.9029 0.6499 C.3 1 UNK 0.1123 9 C4 4.6975 -8.4051 0.3166 C.3 1 UNK 0.0438 10 C5 5.8737 -10.5425 -0.3150 C.3 1 UNK -0.0060 11 C6 5.3691 -10.4479 -1.7689 C.3 1 UNK -0.0590 12 C7 4.8994 -7.5298 1.5231 C.2 1 UNK 0.1433 13 C8 1.5169 -12.4339 1.1766 C.3 1 UNK -0.0238 14 C9 0.4830 -12.8833 0.1263 C.3 1 UNK -0.0494 15 C10 0.6605 -10.5997 -0.9813 C.3 1 UNK 0.0159 16 C11 0.7385 -12.1265 -1.1919 C.3 1 UNK -0.0370 17 C12 6.0752 -12.0205 0.0731 C.3 1 UNK -0.0442 18 C13 7.1786 -12.6651 -0.7873 C.3 1 UNK -0.0382 19 C14 8.5425 -12.0114 -0.4716 C.3 1 UNK -0.0213 20 C15 7.1942 -14.1845 -0.5089 C.3 1 UNK -0.0477 21 C16 8.5744 -14.7804 -0.8512 C.3 1 UNK -0.0239 22 C17 9.2662 -12.8158 0.6280 C.3 1 UNK 0.0846 23 C18 9.6726 -14.1989 0.0705 C.3 1 UNK 0.0848 24 O3 -1.1971 -6.2398 0.8787 O.3 1 UNK -0.3387 25 C19 -1.0591 -8.4438 -0.0870 C.2 1 UNK 0.2760 26 C20 -1.9753 -7.3723 0.4558 C.3 1 UNK 0.2399 27 C21 4.5333 -6.0805 1.3839 C.3 1 UNK 0.0332 28 C22 3.0618 -5.9419 0.9515 C.3 1 UNK -0.0522 29 C23 -0.5227 -5.6071 -0.2212 C.3 1 UNK 0.0651 30 C24 -1.5586 -5.0511 -1.2220 C.3 1 UNK -0.0260 31 C25 -3.0648 -6.9215 -0.5463 C.3 1 UNK 0.0183 32 C26 -2.4315 -6.2021 -1.7508 C.3 1 UNK -0.0428 33 C27 0.3538 -4.4700 0.3462 C.3 1 UNK 0.0037 34 C28 5.4462 -5.4463 0.3748 C.2 1 UNK -0.0726 35 C29 5.9861 -4.2374 0.5534 C.2 1 UNK -0.0449 36 C30 5.6818 -3.4006 1.7631 C.3 1 UNK -0.0413 37 C31 0.6353 -3.3816 -0.7117 C.3 1 UNK 0.0817 38 C32 2.7429 -4.4183 -1.7228 C.3 1 UNK -0.0411 39 C33 2.1093 -3.2704 -0.9894 C.2 1 UNK -0.0442 40 C34 6.9418 -3.6453 -0.4456 C.3 1 UNK 0.1090 41 C35 8.3474 -3.5441 0.1823 C.3 1 UNK 0.1457 42 O4 8.7456 -4.8194 0.7023 O.3 1 UNK -0.3694 43 C36 2.8107 -2.1983 -0.6097 C.2 1 UNK -0.0604 44 C37 4.2427 -2.0070 -0.8780 C.2 1 UNK -0.0617 45 C38 9.9183 -4.6785 1.5108 C.3 1 UNK 0.0375 46 C39 9.3281 -3.0198 -0.8332 C.2 1 UNK 0.1674 47 C40 9.1003 -1.6229 -1.3391 C.3 1 UNK 0.0179 48 C41 9.2246 -0.6122 -0.1834 C.3 1 UNK -0.0376 49 C42 6.9342 0.3891 -0.2274 C.2 1 UNK -0.0812 50 C43 6.2916 -0.6645 -0.7367 C.2 1 UNK -0.0654 51 C44 4.8687 -0.9037 -0.4629 C.2 1 UNK -0.0620 52 C45 8.3893 0.6422 -0.5050 C.3 1 UNK -0.0248 53 O5 10.2595 -3.7016 -1.2302 O.2 1 UNK -0.2943 54 O6 6.9878 -4.4275 -1.6439 O.3 1 UNK -0.3845 55 C46 10.0741 -1.2420 -2.4714 C.3 1 UNK -0.0556 56 C47 8.8665 1.8082 0.3798 C.3 1 UNK -0.0589 57 O7 0.1099 -2.1185 -0.2805 O.3 1 UNK -0.3754 58 C48 -1.3160 -2.1786 -0.1715 C.3 1 UNK 0.0372 59 O8 5.3393 -7.9651 2.5748 O.2 1 UNK -0.2967 60 O9 -2.6510 -7.8852 1.6080 O.3 1 UNK -0.3583 61 O10 -1.0624 -8.6769 -1.2849 O.2 1 UNK -0.2814 62 O11 10.4154 -12.1161 1.1192 O.3 1 UNK -0.3772 63 O12 10.9105 -14.0953 -0.6462 O.3 1 UNK -0.3718 64 C49 -3.9191 -8.1118 -1.0245 C.3 1 UNK -0.0571 65 C50 10.0144 -10.9053 1.7684 C.3 1 UNK 0.0369 66 C51 11.3826 -15.3925 -1.0309 C.3 1 UNK 0.0712 67 C52 11.7861 -16.2130 0.2097 C.3 1 UNK 0.0676 68 O13 11.9726 -17.5801 -0.1650 O.3 1 UNK -0.3927 69 H 0.8863 -10.8126 2.3630 H 1 UNK 0.0616 70 H1 5.2073 -10.0006 1.6559 H 1 UNK 0.0741 71 H2 3.7127 -8.2400 -0.0679 H 1 UNK 0.0378 72 H3 5.4453 -8.1482 -0.4043 H 1 UNK 0.0378 73 H4 6.8039 -10.0185 -0.2443 H 1 UNK 0.0334 74 H5 4.4380 -10.9675 -1.8578 H 1 UNK 0.0234 75 H6 6.0886 -10.8904 -2.4257 H 1 UNK 0.0234 76 H7 5.2305 -9.4201 -2.0322 H 1 UNK 0.0234 77 H8 1.3408 -12.9591 2.0920 H 1 UNK 0.0288 78 H9 2.4992 -12.6505 0.8119 H 1 UNK 0.0288 79 H10 -0.5034 -12.6652 0.4789 H 1 UNK 0.0266 80 H11 0.5738 -13.9364 -0.0401 H 1 UNK 0.0266 81 H12 1.5256 -10.1490 -1.4210 H 1 UNK 0.0465 82 H13 -0.2423 -10.2561 -1.4415 H 1 UNK 0.0465 83 H14 0.0013 -12.4181 -1.9106 H 1 UNK 0.0280 84 H15 1.7205 -12.3715 -1.5391 H 1 UNK 0.0280 85 H16 5.1582 -12.5510 -0.0770 H 1 UNK 0.0272 86 H17 6.3688 -12.0688 1.1009 H 1 UNK 0.0272 87 H18 6.9838 -12.5084 -1.8277 H 1 UNK 0.0302 88 H19 8.3858 -11.0086 -0.1330 H 1 UNK 0.0294 89 H20 9.1436 -12.0036 -1.3568 H 1 UNK 0.0294 90 H21 6.4464 -14.6603 -1.1084 H 1 UNK 0.0269 91 H22 6.9934 -14.3489 0.5291 H 1 UNK 0.0269 92 H23 8.8128 -14.5496 -1.8684 H 1 UNK 0.0291 93 H24 8.5338 -15.8399 -0.7072 H 1 UNK 0.0291 94 H25 8.5947 -12.9454 1.4509 H 1 UNK 0.0622 95 H26 9.7961 -14.8652 0.8986 H 1 UNK 0.0622 96 H27 4.6467 -5.5848 2.3253 H 1 UNK 0.0417 97 H28 2.9192 -6.4300 0.0101 H 1 UNK 0.0239 98 H29 2.8140 -4.9053 0.8569 H 1 UNK 0.0239 99 H30 2.4298 -6.3940 1.6871 H 1 UNK 0.0239 100 H31 0.0918 -6.3117 -0.7416 H 1 UNK 0.0598 101 H32 -1.0497 -4.5850 -2.0397 H 1 UNK 0.0290 102 H33 -2.1785 -4.3311 -0.7299 H 1 UNK 0.0290 103 H34 -3.7091 -6.2369 -0.0352 H 1 UNK 0.0355 104 H35 -1.8272 -6.8890 -2.3056 H 1 UNK 0.0270 105 H36 -3.1954 -5.8194 -2.3949 H 1 UNK 0.0270 106 H37 1.2848 -4.8817 0.6758 H 1 UNK 0.0318 107 H38 -0.1747 -4.0160 1.1583 H 1 UNK 0.0318 108 H39 5.6652 -5.9643 -0.4905 H 1 UNK 0.0579 109 H40 4.9953 -3.9240 2.3953 H 1 UNK 0.0275 110 H41 5.2466 -2.4730 1.4548 H 1 UNK 0.0275 111 H42 6.5867 -3.2087 2.3009 H 1 UNK 0.0275 112 H43 0.1461 -3.6645 -1.6203 H 1 UNK 0.0644 113 H44 2.0025 -5.1633 -1.9269 H 1 UNK 0.0275 114 H45 3.5186 -4.8421 -1.1199 H 1 UNK 0.0275 115 H46 3.1588 -4.0670 -2.6439 H 1 UNK 0.0275 116 H47 6.5974 -2.6668 -0.7078 H 1 UNK 0.0671 117 H48 8.3271 -2.8538 0.9996 H 1 UNK 0.0705 118 H49 2.3137 -1.4554 -0.0938 H 1 UNK 0.0618 119 H50 4.7686 -2.7315 -1.3915 H 1 UNK 0.0618 120 H51 10.2054 -5.6359 1.8927 H 1 UNK 0.0524 121 H52 9.7122 -4.0166 2.3258 H 1 UNK 0.0524 122 H53 10.7140 -4.2777 0.9183 H 1 UNK 0.0524 123 H54 8.1098 -1.5930 -1.7428 H 1 UNK 0.0376 124 H55 10.2509 -0.3354 -0.0607 H 1 UNK 0.0277 125 H56 8.8646 -1.0581 0.7202 H 1 UNK 0.0277 126 H57 6.4167 1.0488 0.3743 H 1 UNK 0.0575 127 H58 6.8071 -1.3268 -1.3372 H 1 UNK 0.0615 128 H59 4.3360 -0.1964 0.0672 H 1 UNK 0.0617 129 H60 8.5136 0.8828 -1.5402 H 1 UNK 0.0341 130 H61 7.2979 -5.3224 -1.4342 H 1 UNK 0.2103 131 H62 11.0776 -1.2620 -2.1006 H 1 UNK 0.0236 132 H63 9.8438 -0.2584 -2.8241 H 1 UNK 0.0236 133 H64 9.9770 -1.9411 -3.2756 H 1 UNK 0.0236 134 H65 8.7353 1.5510 1.4101 H 1 UNK 0.0235 135 H66 8.2941 2.6839 0.1551 H 1 UNK 0.0235 136 H67 9.9017 2.0001 0.1892 H 1 UNK 0.0235 137 H68 -1.6894 -1.2291 0.1507 H 1 UNK 0.0524 138 H69 -1.5879 -2.9292 0.5409 H 1 UNK 0.0524 139 H70 -1.7366 -2.4225 -1.1247 H 1 UNK 0.0524 140 H71 -1.9976 -8.1792 2.2618 H 1 UNK 0.2132 141 H72 -3.2968 -8.8130 -1.5402 H 1 UNK 0.0234 142 H73 -4.6833 -7.7596 -1.6855 H 1 UNK 0.0234 143 H74 -4.3703 -8.5891 -0.1798 H 1 UNK 0.0234 144 H75 10.8801 -10.3914 2.1310 H 1 UNK 0.0524 145 H76 9.3679 -11.1377 2.5887 H 1 UNK 0.0524 146 H77 9.4954 -10.2816 1.0709 H 1 UNK 0.0524 147 H78 12.2329 -15.2817 -1.6709 H 1 UNK 0.0583 148 H79 10.5973 -15.9070 -1.5442 H 1 UNK 0.0583 149 H80 11.0141 -16.1473 0.9477 H 1 UNK 0.0580 150 H81 12.6982 -15.8255 0.6133 H 1 UNK 0.0580 151 H82 11.1455 -17.9308 -0.5307 H 1 UNK 0.2095 @BOND 1 1 2 2 2 7 1 1 3 1 3 1 4 3 5 1 5 3 13 1 6 6 4 2 7 5 6 am 8 5 15 1 9 6 25 1 10 8 7 1 11 9 8 1 12 12 9 1 13 8 10 1 14 10 11 1 15 10 17 1 16 27 12 1 17 12 59 2 18 13 14 1 19 14 16 1 20 15 16 1 21 17 18 1 22 18 19 1 23 18 20 1 24 19 22 1 25 20 21 1 26 21 23 1 27 22 23 1 28 22 62 1 29 23 63 1 30 26 24 1 31 25 26 1 32 25 61 2 33 26 31 1 34 26 60 1 35 27 28 1 36 34 27 1 37 24 29 1 38 29 30 1 39 29 33 1 40 32 30 1 41 31 32 1 42 31 64 1 43 33 37 1 44 35 34 2 45 35 36 1 46 40 35 1 47 37 39 1 48 37 57 1 49 39 38 1 50 39 43 2 51 41 40 1 52 40 54 1 53 41 42 1 54 46 41 1 55 42 45 1 56 43 44 1 57 44 51 2 58 47 46 1 59 46 53 2 60 48 47 1 61 47 55 1 62 52 48 1 63 49 50 2 64 49 52 1 65 50 51 1 66 52 56 1 67 57 58 1 68 62 65 1 69 63 66 1 70 66 67 1 71 67 68 1 72 3 69 1 73 8 70 1 74 9 71 1 75 9 72 1 76 10 73 1 77 11 74 1 78 11 75 1 79 11 76 1 80 13 77 1 81 13 78 1 82 14 79 1 83 14 80 1 84 15 81 1 85 15 82 1 86 16 83 1 87 16 84 1 88 17 85 1 89 17 86 1 90 18 87 1 91 19 88 1 92 19 89 1 93 20 90 1 94 20 91 1 95 21 92 1 96 21 93 1 97 22 94 1 98 23 95 1 99 27 96 1 100 28 97 1 101 28 98 1 102 28 99 1 103 29 100 1 104 30 101 1 105 30 102 1 106 31 103 1 107 32 104 1 108 32 105 1 109 33 106 1 110 33 107 1 111 34 108 1 112 36 109 1 113 36 110 1 114 36 111 1 115 37 112 1 116 38 113 1 117 38 114 1 118 38 115 1 119 40 116 1 120 41 117 1 121 43 118 1 122 44 119 1 123 45 120 1 124 45 121 1 125 45 122 1 126 47 123 1 127 48 124 1 128 48 125 1 129 49 126 1 130 50 127 1 131 51 128 1 132 52 129 1 133 54 130 1 134 55 131 1 135 55 132 1 136 55 133 1 137 56 134 1 138 56 135 1 139 56 136 1 140 58 137 1 141 58 138 1 142 58 139 1 143 60 140 1 144 64 141 1 145 64 142 1 146 64 143 1 147 65 144 1 148 65 145 1 149 65 146 1 150 66 147 1 151 66 148 1 152 67 149 1 153 67 150 1 154 68 151 1 @MOLECULE FDBD01242 54 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2996 -0.8132 0.5466 O.3 1 UNK -0.4413 2 O1 1.0200 -2.8568 -0.4395 O.2 1 UNK -0.2262 3 N 4.5264 -0.4503 -0.8356 N.4 1 UNK 0.2379 4 N1 -0.8045 -1.4232 -0.1954 N.am 1 UNK -0.2560 5 C 3.3787 0.0726 1.4363 C.3 1 UNK 0.0109 6 C1 2.6894 -1.1066 0.7261 C.3 1 UNK 0.1471 7 C2 3.3460 1.2966 0.5044 C.3 1 UNK -0.0060 8 C3 4.8507 -0.3127 1.6408 C.3 1 UNK -0.0060 9 C4 3.3662 -1.3490 -0.6350 C.3 1 UNK 0.0064 10 C5 4.0471 0.9488 -0.8185 C.3 1 UNK -0.0314 11 C6 5.4824 -0.6410 0.2777 C.3 1 UNK -0.0314 12 C7 0.5494 -1.7854 -0.0612 C.2 1 UNK 0.4041 13 C8 -1.3781 -0.2266 0.4849 C.3 1 UNK 0.0798 14 C9 -1.7098 -2.3871 -0.8274 C.3 1 UNK 0.0227 15 C10 -2.8999 -0.1991 0.5256 C.ar 1 UNK -0.0193 16 C11 -2.9480 -1.7510 -1.4418 C.3 1 UNK -0.0114 17 C12 -3.6563 -0.9151 -0.4165 C.ar 1 UNK -0.0406 18 C13 -0.8198 1.0765 -0.0848 C.ar 1 UNK -0.0225 19 C14 -3.5666 0.5743 1.4891 C.ar 1 UNK -0.0562 20 C15 -5.0539 -0.8260 -0.4071 C.ar 1 UNK -0.0582 21 C16 -0.7079 2.1932 0.7354 C.ar 1 UNK -0.0565 22 C17 -0.4288 1.1329 -1.4175 C.ar 1 UNK -0.0565 23 C18 -4.9598 0.6451 1.5031 C.ar 1 UNK -0.0614 24 C19 -5.7024 -0.0505 0.5526 C.ar 1 UNK -0.0615 25 C20 -0.1980 3.3830 0.2156 C.ar 1 UNK -0.0614 26 C21 0.0813 2.3227 -1.9372 C.ar 1 UNK -0.0614 27 C22 0.1966 3.4478 -1.1206 C.ar 1 UNK -0.0617 28 H 4.9822 -0.6581 -1.7241 H 1 UNK 0.2035 29 H1 2.8923 0.2925 2.3636 H 1 UNK 0.0342 30 H2 2.7799 -1.9907 1.3220 H 1 UNK 0.0792 31 H3 3.8518 2.1153 0.9722 H 1 UNK 0.0321 32 H4 2.3303 1.5710 0.3097 H 1 UNK 0.0321 33 H5 4.9109 -1.1697 2.2787 H 1 UNK 0.0321 34 H6 5.3759 0.5026 2.0930 H 1 UNK 0.0321 35 H7 3.7016 -2.3641 -0.6800 H 1 UNK 0.0851 36 H8 2.6506 -1.1481 -1.4047 H 1 UNK 0.0851 37 H9 3.3561 1.0879 -1.6235 H 1 UNK 0.0814 38 H10 4.8956 1.5921 -0.9240 H 1 UNK 0.0814 39 H11 6.3248 0.0005 0.1236 H 1 UNK 0.0814 40 H12 5.7768 -1.6697 0.2886 H 1 UNK 0.0814 41 H13 -1.0615 -0.3136 1.5033 H 1 UNK 0.0602 42 H14 -2.0244 -3.0915 -0.0859 H 1 UNK 0.0469 43 H15 -1.1670 -2.8494 -1.6252 H 1 UNK 0.0469 44 H16 -3.6064 -2.5197 -1.7889 H 1 UNK 0.0328 45 H17 -2.6541 -1.1286 -2.2610 H 1 UNK 0.0328 46 H18 -3.0211 1.0952 2.1934 H 1 UNK 0.0621 47 H19 -5.6060 -1.3367 -1.1137 H 1 UNK 0.0620 48 H20 -1.0005 2.1423 1.7237 H 1 UNK 0.0621 49 H21 -0.5154 0.2990 -2.0193 H 1 UNK 0.0621 50 H22 -5.4402 1.2133 2.2182 H 1 UNK 0.0618 51 H23 -6.7327 0.0081 0.5586 H 1 UNK 0.0618 52 H24 -0.1127 4.2153 0.8197 H 1 UNK 0.0618 53 H25 0.3734 2.3706 -2.9258 H 1 UNK 0.0618 54 H26 0.5739 4.3280 -1.5051 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 12 1 3 2 12 2 4 3 9 1 5 3 10 1 6 3 11 1 7 4 12 am 8 4 13 1 9 4 14 1 10 5 6 1 11 5 7 1 12 5 8 1 13 6 9 1 14 7 10 1 15 8 11 1 16 13 15 1 17 13 18 1 18 14 16 1 19 15 17 ar 20 15 19 ar 21 16 17 1 22 17 20 ar 23 18 21 ar 24 18 22 ar 25 19 23 ar 26 20 24 ar 27 21 25 ar 28 22 26 ar 29 23 24 ar 30 25 27 ar 31 26 27 ar 32 3 28 1 33 5 29 1 34 6 30 1 35 7 31 1 36 7 32 1 37 8 33 1 38 8 34 1 39 9 35 1 40 9 36 1 41 10 37 1 42 10 38 1 43 11 39 1 44 11 40 1 45 13 41 1 46 14 42 1 47 14 43 1 48 16 44 1 49 16 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 27 54 1 @MOLECULE FDBD01245 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.4956 -4.8560 0.8182 Cl 1 UNK -0.0835 2 F -2.9415 1.7686 1.5270 F 1 UNK -0.2048 3 O 1.0529 2.5404 2.8418 O.3 1 UNK -0.3636 4 O1 2.4820 2.6740 0.6615 O.2 1 UNK -0.2702 5 N 2.2520 0.4193 0.1408 N.am 1 UNK -0.2661 6 N1 -0.3878 1.3810 1.2737 N.2 1 UNK -0.2427 7 N2 1.2895 1.8927 -3.1300 N.1 1 UNK -0.1965 8 C 1.5503 -0.8272 0.2793 C.ar 1 UNK 0.0457 9 C1 0.1742 -0.9059 0.5735 C.ar 1 UNK 0.0235 10 C2 3.4123 0.4564 -0.7500 C.3 1 UNK 0.0327 11 C3 -0.6983 0.3019 0.6392 C.2 1 UNK 0.0807 12 C4 1.9323 1.5852 0.8515 C.2 1 UNK 0.2712 13 C5 0.8948 1.4347 1.9551 C.3 1 UNK 0.2248 14 C6 2.2485 -2.0379 0.1004 C.ar 1 UNK -0.0383 15 C7 -0.4475 -2.1545 0.7558 C.ar 1 UNK -0.0324 16 C8 -2.0060 0.2877 -0.0781 C.ar 1 UNK 0.0358 17 C9 3.0429 0.1664 -2.1998 C.3 1 UNK 0.0509 18 C10 1.6202 -3.2752 0.2635 C.ar 1 UNK -0.0416 19 C11 0.2756 -3.3334 0.6030 C.ar 1 UNK 0.0417 20 C12 -3.0710 1.0335 0.4133 C.ar 1 UNK 0.1325 21 C13 -2.1446 -0.4725 -1.2332 C.ar 1 UNK -0.0498 22 C14 -4.2923 1.0186 -0.2605 C.ar 1 UNK -0.0258 23 C15 -3.3660 -0.4874 -1.9068 C.ar 1 UNK -0.0610 24 C16 -4.4397 0.2581 -1.4205 C.ar 1 UNK -0.0590 25 C17 2.0628 1.1316 -2.7188 C.1 1 UNK 0.0641 26 H 0.4039 2.4745 3.5597 H 1 UNK 0.2125 27 H1 4.1200 -0.2764 -0.4228 H 1 UNK 0.0478 28 H2 3.8224 1.4439 -0.7097 H 1 UNK 0.0478 29 H3 0.9894 0.5547 2.5564 H 1 UNK 0.0952 30 H4 3.2475 -2.0101 -0.1572 H 1 UNK 0.0637 31 H5 -1.4481 -2.1965 1.0049 H 1 UNK 0.0639 32 H6 2.6257 -0.8170 -2.2605 H 1 UNK 0.0433 33 H7 3.9314 0.2453 -2.7908 H 1 UNK 0.0433 34 H8 2.1565 -4.1469 0.1314 H 1 UNK 0.0633 35 H9 -1.3482 -1.0230 -1.5907 H 1 UNK 0.0625 36 H10 -5.0868 1.5703 0.0992 H 1 UNK 0.0646 37 H11 -3.4751 -1.0501 -2.7650 H 1 UNK 0.0618 38 H12 -5.3433 0.2471 -1.9189 H 1 UNK 0.0618 @BOND 1 1 19 1 2 2 20 1 3 3 13 1 4 4 12 2 5 5 8 1 6 5 10 1 7 5 12 am 8 6 11 2 9 6 13 1 10 7 25 3 11 8 9 ar 12 8 14 ar 13 9 11 1 14 9 15 ar 15 10 17 1 16 11 16 1 17 12 13 1 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 16 21 ar 22 17 25 1 23 18 19 ar 24 20 22 ar 25 21 23 ar 26 22 24 ar 27 23 24 ar 28 3 26 1 29 10 27 1 30 10 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 21 35 1 38 22 36 1 39 23 37 1 40 24 38 1 @MOLECULE FDBD01246 33 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4030 4.3862 -0.4132 O.2 1 UNK -0.2734 2 O1 -4.4832 -1.7967 0.0442 O.2 1 UNK -0.3961 3 O2 -2.7394 -2.7420 0.9850 O.2 1 UNK -0.1300 4 N -0.2974 2.8785 -0.6929 N.am 1 UNK -0.2834 5 N1 1.8382 1.4124 0.8593 N.2 1 UNK -0.2734 6 N2 -3.2781 -1.7755 0.3932 N.4 1 UNK 0.0060 7 C -0.3678 0.5429 0.1688 C.ar 1 UNK 0.0239 8 C1 -0.9657 1.6650 -0.4282 C.ar 1 UNK 0.0428 9 C2 1.1067 0.4555 0.3990 C.2 1 UNK 0.0751 10 C3 1.8120 -0.8098 0.0445 C.ar 1 UNK 0.0006 11 C4 -1.1508 -0.5864 0.4600 C.ar 1 UNK -0.0207 12 C5 -2.3112 1.5950 -0.8197 C.ar 1 UNK -0.0377 13 C6 1.2093 2.6624 1.2266 C.3 1 UNK 0.1167 14 C7 -2.4999 -0.6222 0.1093 C.ar 1 UNK 0.1223 15 C8 0.8093 3.3739 -0.0385 C.2 1 UNK 0.2386 16 C9 -3.0754 0.4608 -0.5461 C.ar 1 UNK -0.0298 17 C10 1.3305 -1.5954 -0.9949 C.ar 1 UNK -0.0526 18 C11 2.9420 -1.1876 0.7581 C.ar 1 UNK -0.0526 19 C12 1.9901 -2.7790 -1.3261 C.ar 1 UNK -0.0611 20 C13 3.6018 -2.3712 0.4269 C.ar 1 UNK -0.0611 21 C14 3.1258 -3.1668 -0.6152 C.ar 1 UNK -0.0617 22 H -5.0099 -2.5504 0.2243 H 1 UNK 0.3292 23 H1 -0.6603 3.4303 -1.4230 H 1 UNK 0.1549 24 H2 -0.7242 -1.3959 0.9372 H 1 UNK 0.0647 25 H3 -2.7403 2.3918 -1.3157 H 1 UNK 0.0637 26 H4 1.8979 3.2660 1.7800 H 1 UNK 0.0605 27 H5 0.3496 2.4797 1.8369 H 1 UNK 0.0605 28 H6 -4.0670 0.4254 -0.8298 H 1 UNK 0.0641 29 H7 0.4901 -1.3052 -1.5188 H 1 UNK 0.0624 30 H8 3.2913 -0.5964 1.5285 H 1 UNK 0.0624 31 H9 1.6379 -3.3677 -2.0970 H 1 UNK 0.0618 32 H10 4.4421 -2.6582 0.9529 H 1 UNK 0.0618 33 H11 3.6139 -4.0424 -0.8603 H 1 UNK 0.0618 @BOND 1 1 15 2 2 2 6 1 3 3 6 2 4 4 8 1 5 4 15 am 6 5 9 2 7 5 13 1 8 6 14 1 9 7 8 ar 10 7 9 1 11 7 11 ar 12 8 12 ar 13 9 10 1 14 10 17 ar 15 10 18 ar 16 11 14 ar 17 12 16 ar 18 13 15 1 19 14 16 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 2 22 1 25 4 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 20 32 1 35 21 33 1 @MOLECULE FDBD01247 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8572 0.6144 -0.4441 S.3 1 UNK -0.1548 2 O -2.2126 -0.4948 1.5830 O.2 1 UNK -0.2751 3 O1 -0.8348 1.9873 2.5270 O.co2 1 UNK -0.5433 4 O2 -2.9646 2.3500 1.8249 O.co2 1 UNK -0.5433 5 O3 2.8676 -2.9258 -0.7760 O.co2 1 UNK -0.5441 6 O4 3.8784 -2.6639 1.2379 O.co2 1 UNK -0.5441 7 N -1.2262 0.5606 -0.2490 N.am 1 UNK -0.2840 8 N1 1.2256 -1.5281 1.8198 N.4 1 UNK 0.2255 9 C -2.6811 -2.2699 -1.1985 C.3 1 UNK -0.0231 10 C1 -1.5997 -1.8210 -0.2599 C.3 1 UNK 0.0415 11 C2 -2.5097 -2.9492 0.1285 C.3 1 UNK -0.0355 12 C3 -2.2711 -3.0203 -2.4183 C.3 1 UNK -0.0591 13 C4 -3.8867 -1.4146 -1.3872 C.3 1 UNK -0.0591 14 C5 -1.7155 -0.5192 0.4627 C.2 1 UNK 0.2209 15 C6 -1.2348 1.8416 0.2242 C.2 1 UNK 0.0520 16 C7 -0.7613 2.8959 -0.4616 C.2 1 UNK -0.0610 17 C8 -0.1514 2.8907 -1.8384 C.3 1 UNK -0.0327 18 C9 -1.7971 2.0885 1.5785 C.2 1 UNK 0.0854 19 C10 1.2447 3.5243 -1.8707 C.3 1 UNK -0.0488 20 C11 2.3063 2.8150 -1.0195 C.3 1 UNK -0.0437 21 C12 2.5995 1.3952 -1.4975 C.3 1 UNK -0.0061 22 C13 2.7875 0.1436 0.9344 C.3 1 UNK 0.0420 23 C14 2.0592 -1.1752 0.6687 C.3 1 UNK 0.0251 24 C15 3.0204 -2.3249 0.4311 C.2 1 UNK 0.0902 25 H -0.8516 0.3972 -1.1447 H 1 UNK 0.1549 26 H1 0.5661 -0.7727 2.0063 H 1 UNK 0.2001 27 H2 1.8182 -1.6716 2.6375 H 1 UNK 0.2001 28 H3 0.7119 -2.3857 1.6174 H 1 UNK 0.2001 29 H4 -0.5419 -1.6860 -0.3482 H 1 UNK 0.0400 30 H5 -2.1327 -3.9496 0.1727 H 1 UNK 0.0278 31 H6 -3.1487 -3.1531 0.9622 H 1 UNK 0.0278 32 H7 -1.4031 -3.6070 -2.2012 H 1 UNK 0.0235 33 H8 -2.0471 -2.3291 -3.2038 H 1 UNK 0.0235 34 H9 -3.0687 -3.6637 -2.7261 H 1 UNK 0.0235 35 H10 -4.1145 -0.9121 -0.4704 H 1 UNK 0.0235 36 H11 -4.7164 -2.0261 -1.6745 H 1 UNK 0.0235 37 H12 -3.6948 -0.6915 -2.1522 H 1 UNK 0.0235 38 H13 -0.8226 3.8126 0.0084 H 1 UNK 0.0591 39 H14 -0.7912 3.4388 -2.4981 H 1 UNK 0.0308 40 H15 -0.0497 1.8699 -2.1425 H 1 UNK 0.0308 41 H16 1.1588 4.5316 -1.5202 H 1 UNK 0.0268 42 H17 1.5800 3.4503 -2.8841 H 1 UNK 0.0268 43 H18 1.9590 2.7700 -0.0084 H 1 UNK 0.0273 44 H19 3.2134 3.3761 -1.1043 H 1 UNK 0.0273 45 H20 1.6996 0.8177 -1.4580 H 1 UNK 0.0376 46 H21 2.9675 1.4377 -2.5013 H 1 UNK 0.0376 47 H22 2.0615 0.9146 1.0875 H 1 UNK 0.0436 48 H23 3.4019 0.0137 1.8007 H 1 UNK 0.0436 49 H24 1.4678 -1.0256 -0.2104 H 1 UNK 0.0923 @BOND 1 1 21 1 2 1 22 1 3 2 14 2 4 3 18 ar 5 4 18 ar 6 5 24 ar 7 6 24 ar 8 7 14 am 9 7 15 1 10 8 23 1 11 9 10 1 12 9 11 1 13 9 12 1 14 9 13 1 15 10 11 1 16 10 14 1 17 15 16 2 18 15 18 1 19 16 17 1 20 17 19 1 21 19 20 1 22 20 21 1 23 22 23 1 24 23 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 10 29 1 30 11 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 13 36 1 37 13 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 19 41 1 42 19 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 22 47 1 48 22 48 1 49 23 49 1 @MOLECULE FDBD01248 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.9571 -0.7478 -1.0576 S.3 1 UNK -0.1258 2 O 4.8684 -2.0933 -0.1666 O.3 1 UNK -0.3912 3 O1 2.4921 1.5454 1.4405 O.2 1 UNK -0.2748 4 O2 0.4368 3.0473 -0.7327 O.co2 1 UNK -0.5433 5 O3 -1.4447 2.1400 0.1986 O.co2 1 UNK -0.5433 6 N 1.6600 0.6474 -0.5773 N.am 1 UNK -0.2645 7 N1 -4.6317 -0.4415 0.4103 N.2 1 UNK -0.2761 8 N2 -6.9727 0.1637 0.1804 N.pl3 1 UNK -0.3494 9 C 2.0749 -0.7218 -0.9541 C.3 1 UNK 0.0491 10 C1 2.9790 -0.6941 0.3080 C.3 1 UNK 0.0809 11 C2 0.7602 -1.5035 -1.0527 C.3 1 UNK -0.0000 12 C3 2.4146 0.7225 0.5561 C.2 1 UNK 0.2275 13 C4 4.4738 -0.7475 0.1011 C.3 1 UNK 0.0653 14 C5 0.2990 0.7530 -0.6299 C.2 1 UNK 0.0684 15 C6 -0.2794 -0.4196 -0.9173 C.2 1 UNK 0.0104 16 C7 5.2198 -0.2465 1.3325 C.3 1 UNK -0.0382 17 C8 -0.3514 2.0251 -0.3325 C.2 1 UNK 0.0867 18 C9 -2.3392 -1.2005 0.6506 C.3 1 UNK 0.0176 19 C10 -3.8027 -1.5891 0.7894 C.3 1 UNK 0.0504 20 C11 -5.8997 -0.6393 0.4534 C.2 1 UNK 0.0732 21 H 4.3972 -2.4187 -0.9495 H 1 UNK 0.2098 22 H1 -7.8874 -0.1870 0.2778 H 1 UNK 0.1431 23 H2 -6.8303 1.0924 -0.1135 H 1 UNK 0.1431 24 H3 2.5601 -1.1000 -1.8296 H 1 UNK 0.0516 25 H4 2.9403 -1.4835 1.0293 H 1 UNK 0.0438 26 H5 0.6766 -2.2195 -0.2620 H 1 UNK 0.0337 27 H6 0.6689 -2.0696 -1.9561 H 1 UNK 0.0337 28 H7 4.7188 -0.1152 -0.7266 H 1 UNK 0.0598 29 H8 4.9847 -0.8696 2.1700 H 1 UNK 0.0255 30 H9 4.9249 0.7603 1.5431 H 1 UNK 0.0255 31 H10 6.2734 -0.2785 1.1488 H 1 UNK 0.0255 32 H11 -2.1353 -0.3664 1.2890 H 1 UNK 0.0398 33 H12 -1.7333 -2.0376 0.9283 H 1 UNK 0.0398 34 H13 -4.0180 -2.4168 0.1464 H 1 UNK 0.0517 35 H14 -4.0107 -1.8709 1.8004 H 1 UNK 0.0517 36 H15 -6.1606 -1.5918 0.7530 H 1 UNK 0.0990 @BOND 1 1 15 1 2 1 18 1 3 2 13 1 4 3 12 2 5 4 17 ar 6 5 17 ar 7 6 9 1 8 6 12 am 9 6 14 1 10 7 19 1 11 7 20 2 12 8 20 1 13 9 10 1 14 9 11 1 15 10 12 1 16 10 13 1 17 11 15 1 18 13 16 1 19 14 15 2 20 14 17 1 21 18 19 1 22 2 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 13 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 20 36 1 @MOLECULE FDBD01249 83 84 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.5067 1.3725 -0.0825 S.3 1 UNK -0.1078 2 S1 -1.5113 1.9412 -2.2682 S.3 1 UNK -0.1078 3 O 5.8365 -1.1757 0.4987 O.3 1 UNK -0.5062 4 O1 -5.4563 -0.6706 1.3169 O.3 1 UNK -0.5062 5 C 5.7439 1.5556 -0.2839 C.3 1 UNK -0.0092 6 C1 -4.0739 1.6125 2.2955 C.3 1 UNK -0.0092 7 C2 3.5369 -2.7633 1.0201 C.3 1 UNK -0.0092 8 C3 -5.0678 -1.7814 -1.2708 C.3 1 UNK -0.0092 9 C4 4.5165 0.7479 -0.0171 C.ar 1 UNK 0.0007 10 C5 -3.8404 1.0359 0.8893 C.ar 1 UNK 0.0007 11 C6 3.4548 -1.3296 0.6103 C.ar 1 UNK 0.0007 12 C7 -4.3252 -0.5800 -0.7858 C.ar 1 UNK 0.0007 13 C8 4.6118 -0.5901 0.3649 C.ar 1 UNK 0.1242 14 C9 -4.5496 -0.0705 0.4932 C.ar 1 UNK 0.1242 15 C10 3.2641 1.3466 -0.1538 C.ar 1 UNK -0.0411 16 C11 -2.9200 1.6662 0.0873 C.ar 1 UNK -0.0411 17 C12 2.2023 -0.7309 0.4735 C.ar 1 UNK -0.0411 18 C13 -3.3980 0.0336 -1.6281 C.ar 1 UNK -0.0411 19 C14 2.1084 0.6066 0.0917 C.ar 1 UNK 0.0100 20 C15 -2.6955 1.1567 -1.1915 C.ar 1 UNK 0.0100 21 C16 0.0853 1.0503 -1.8647 C.3 1 UNK 0.0655 22 C17 5.3799 3.0157 -0.6931 C.3 1 UNK -0.0559 23 C18 6.7301 1.6931 0.9222 C.3 1 UNK -0.0559 24 C19 6.5856 0.9368 -1.4419 C.3 1 UNK -0.0559 25 C20 -5.5293 2.0650 2.5518 C.3 1 UNK -0.0559 26 C21 -3.7350 0.5444 3.3580 C.3 1 UNK -0.0559 27 C22 -3.1690 2.8453 2.5083 C.3 1 UNK -0.0559 28 C23 4.3254 -2.9237 2.3560 C.3 1 UNK -0.0559 29 C24 2.1164 -3.3704 1.2348 C.3 1 UNK -0.0559 30 C25 4.2469 -3.7118 -0.0006 C.3 1 UNK -0.0559 31 C26 -5.4844 -2.8034 -0.1627 C.3 1 UNK -0.0559 32 C27 -6.3945 -1.3750 -1.9827 C.3 1 UNK -0.0559 33 C28 -4.2156 -2.5970 -2.2910 C.3 1 UNK -0.0559 34 C29 -0.0339 -0.4435 -2.1834 C.3 1 UNK -0.0408 35 C30 1.1479 1.6912 -2.7708 C.3 1 UNK -0.0408 36 H 6.6138 -0.6791 0.3339 H 1 UNK 0.2922 37 H1 -5.6071 -0.3284 2.1761 H 1 UNK 0.2922 38 H2 3.1931 2.3366 -0.4365 H 1 UNK 0.0633 39 H3 -2.4072 2.4965 0.4230 H 1 UNK 0.0633 40 H4 1.3460 -1.2776 0.6548 H 1 UNK 0.0633 41 H5 -3.2318 -0.3434 -2.5743 H 1 UNK 0.0633 42 H6 4.8002 3.4697 0.0833 H 1 UNK 0.0238 43 H7 4.8122 3.0010 -1.6000 H 1 UNK 0.0238 44 H8 6.2776 3.5783 -0.8434 H 1 UNK 0.0238 45 H9 6.2137 2.1152 1.7589 H 1 UNK 0.0238 46 H10 7.5439 2.3308 0.6466 H 1 UNK 0.0238 47 H11 7.1075 0.7273 1.1863 H 1 UNK 0.0238 48 H12 5.9671 0.8142 -2.3063 H 1 UNK 0.0238 49 H13 6.9654 -0.0160 -1.1371 H 1 UNK 0.0238 50 H14 7.4018 1.5876 -1.6767 H 1 UNK 0.0238 51 H15 -6.1904 1.2351 2.4137 H 1 UNK 0.0238 52 H16 -5.7867 2.8442 1.8651 H 1 UNK 0.0238 53 H17 -5.6184 2.4290 3.5540 H 1 UNK 0.0238 54 H18 -4.3599 -0.3123 3.2145 H 1 UNK 0.0238 55 H19 -3.9016 0.9477 4.3350 H 1 UNK 0.0238 56 H20 -2.7087 0.2576 3.2607 H 1 UNK 0.0238 57 H21 -3.4003 3.5885 1.7741 H 1 UNK 0.0238 58 H22 -2.1434 2.5558 2.4120 H 1 UNK 0.0238 59 H23 -3.3362 3.2459 3.4863 H 1 UNK 0.0238 60 H24 3.8890 -2.2967 3.1052 H 1 UNK 0.0238 61 H25 5.3460 -2.6405 2.2040 H 1 UNK 0.0238 62 H26 4.2822 -3.9440 2.6754 H 1 UNK 0.0238 63 H27 1.5711 -2.7654 1.9287 H 1 UNK 0.0238 64 H28 2.2078 -4.3635 1.6226 H 1 UNK 0.0238 65 H29 1.5957 -3.3989 0.3005 H 1 UNK 0.0238 66 H30 5.2353 -3.3509 -0.1949 H 1 UNK 0.0238 67 H31 3.6896 -3.7344 -0.9137 H 1 UNK 0.0238 68 H32 4.3016 -4.6990 0.4084 H 1 UNK 0.0238 69 H33 -6.0769 -2.3061 0.5766 H 1 UNK 0.0238 70 H34 -4.6071 -3.2086 0.2968 H 1 UNK 0.0238 71 H35 -6.0542 -3.5947 -0.6033 H 1 UNK 0.0238 72 H36 -7.0039 -0.8120 -1.3070 H 1 UNK 0.0238 73 H37 -6.9200 -2.2558 -2.2875 H 1 UNK 0.0238 74 H38 -6.1699 -0.7784 -2.8420 H 1 UNK 0.0238 75 H39 -3.2953 -2.8919 -1.8317 H 1 UNK 0.0238 76 H40 -4.0084 -1.9906 -3.1479 H 1 UNK 0.0238 77 H41 -4.7585 -3.4681 -2.5934 H 1 UNK 0.0238 78 H42 -0.7747 -0.8853 -1.5502 H 1 UNK 0.0251 79 H43 0.9091 -0.9204 -2.0155 H 1 UNK 0.0251 80 H44 -0.3194 -0.5681 -3.2071 H 1 UNK 0.0251 81 H45 1.2275 2.7340 -2.5446 H 1 UNK 0.0251 82 H46 0.8638 1.5691 -3.7951 H 1 UNK 0.0251 83 H47 2.0923 1.2168 -2.6036 H 1 UNK 0.0251 @BOND 1 1 19 1 2 1 21 1 3 2 20 1 4 2 21 1 5 3 13 1 6 4 14 1 7 5 9 1 8 5 22 1 9 5 23 1 10 5 24 1 11 6 10 1 12 6 25 1 13 6 26 1 14 6 27 1 15 7 11 1 16 7 28 1 17 7 29 1 18 7 30 1 19 8 12 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 13 ar 24 9 15 ar 25 10 14 ar 26 10 16 ar 27 11 13 ar 28 11 17 ar 29 12 14 ar 30 12 18 ar 31 15 19 ar 32 16 20 ar 33 17 19 ar 34 18 20 ar 35 21 34 1 36 21 35 1 37 3 36 1 38 4 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 22 42 1 44 22 43 1 45 22 44 1 46 23 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 52 25 51 1 53 25 52 1 54 25 53 1 55 26 54 1 56 26 55 1 57 26 56 1 58 27 57 1 59 27 58 1 60 27 59 1 61 28 60 1 62 28 61 1 63 28 62 1 64 29 63 1 65 29 64 1 66 29 65 1 67 30 66 1 68 30 67 1 69 30 68 1 70 31 69 1 71 31 70 1 72 31 71 1 73 32 72 1 74 32 73 1 75 32 74 1 76 33 75 1 77 33 76 1 78 33 77 1 79 34 78 1 80 34 79 1 81 34 80 1 82 35 81 1 83 35 82 1 84 35 83 1 @MOLECULE FDBD01250 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7680 -0.6815 1.0889 S.2 1 UNK -0.0893 2 O 5.2075 1.4818 0.6267 O.co2 1 UNK -0.5492 3 O1 -1.9772 -2.4757 0.2560 O.2 1 UNK -0.2861 4 O2 3.3990 1.9068 -0.6712 O.co2 1 UNK -0.5492 5 C 3.4367 -0.1747 0.6060 C.3 1 UNK 0.0270 6 C1 2.1108 -0.5063 0.0408 C.ar 1 UNK -0.0013 7 C2 -0.2122 -1.0210 -0.2333 C.ar 1 UNK 0.0597 8 C3 1.7679 -0.7121 -1.2774 C.ar 1 UNK -0.0502 9 C4 4.5267 -1.2422 0.3482 C.3 1 UNK -0.0527 10 C5 0.3845 -1.0175 -1.4290 C.ar 1 UNK -0.0435 11 C6 -1.6548 -1.2977 0.0412 C.2 1 UNK 0.1997 12 C7 3.9866 1.1743 0.1143 C.2 1 UNK 0.0494 13 C8 -2.6598 -0.2470 0.0619 C.ar 1 UNK 0.0228 14 C9 -2.2907 1.0762 -0.1809 C.ar 1 UNK -0.0509 15 C10 -3.9931 -0.5621 0.3242 C.ar 1 UNK -0.0509 16 C11 -3.2548 2.0841 -0.1613 C.ar 1 UNK -0.0611 17 C12 -4.9571 0.4459 0.3437 C.ar 1 UNK -0.0611 18 C13 -4.5879 1.7690 0.1010 C.ar 1 UNK -0.0617 19 H 3.2365 -0.1303 1.6562 H 1 UNK 0.0411 20 H1 2.4346 -0.6521 -2.0628 H 1 UNK 0.0626 21 H2 4.7341 -1.2942 -0.7002 H 1 UNK 0.0239 22 H3 4.1810 -2.1950 0.6910 H 1 UNK 0.0239 23 H4 5.4188 -0.9756 0.8755 H 1 UNK 0.0239 24 H5 -0.0862 -1.2075 -2.3275 H 1 UNK 0.0630 25 H6 -1.3043 1.3094 -0.3750 H 1 UNK 0.0625 26 H7 -4.2663 -1.5409 0.5038 H 1 UNK 0.0625 27 H8 -2.9817 3.0630 -0.3409 H 1 UNK 0.0618 28 H9 -5.9435 0.2128 0.5377 H 1 UNK 0.0618 29 H10 -5.3012 2.5147 0.1155 H 1 UNK 0.0618 @BOND 1 1 6 ar 2 1 7 ar 3 2 12 ar 4 3 11 2 5 4 12 ar 6 5 6 1 7 5 9 1 8 5 12 1 9 6 8 ar 10 7 10 ar 11 7 11 1 12 8 10 ar 13 11 13 1 14 13 14 ar 15 13 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 18 ar 20 5 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 17 28 1 30 18 29 1 @MOLECULE FDBD01251 94 97 0 0 0 SMALL USER_CHARGES @ATOM 1 O 4.7214 -1.4774 1.8958 O.3 1 UNK -0.3899 2 O1 8.6081 2.6623 -0.4629 O.2 1 UNK -0.2738 3 O2 7.7896 6.7640 0.0741 O.2 1 UNK -0.2526 4 O3 4.6832 -4.8068 -1.5074 O.2 1 UNK -0.2721 5 O4 1.6671 -4.3624 -1.3288 O.3 1 UNK -0.4822 6 N 6.4426 5.0022 0.3455 N.am 1 UNK -0.2738 7 N1 6.4265 2.0447 -0.4463 N.am 1 UNK -0.3105 8 N2 4.3637 -2.6886 -0.7521 N.am 1 UNK -0.3069 9 N3 6.3928 6.8817 1.7799 N.am 1 UNK -0.2992 10 C 6.7467 0.6481 -0.2106 C.3 1 UNK 0.0295 11 C1 7.0376 4.3717 -0.8227 C.3 1 UNK 0.1059 12 C2 5.4402 -0.1381 0.0088 C.3 1 UNK -0.0063 13 C3 5.6975 -1.4028 0.8533 C.3 1 UNK 0.0755 14 C4 6.1823 4.5295 -2.0974 C.3 1 UNK -0.0195 15 C5 5.6088 -2.6804 -0.0066 C.3 1 UNK 0.0531 16 C6 7.4999 0.0829 -1.4317 C.3 1 UNK -0.0091 17 C7 7.4248 2.9442 -0.5590 C.2 1 UNK 0.2341 18 C8 5.3693 4.3614 1.0901 C.3 1 UNK 0.0183 19 C9 5.3934 4.7786 2.5680 C.3 1 UNK -0.0214 20 C10 6.8172 -2.7856 -0.9566 C.3 1 UNK -0.0068 21 C11 6.8980 6.2258 0.7111 C.2 1 UNK 0.3028 22 C12 6.0930 6.0183 -2.4794 C.3 1 UNK -0.0605 23 C13 4.7611 3.9743 -1.8860 C.3 1 UNK -0.0605 24 C14 5.3186 6.3128 2.5761 C.3 1 UNK 0.0145 25 C15 8.8888 -0.4228 -1.0479 C.ar 1 UNK -0.0456 26 C16 8.0342 -3.3303 -0.2148 C.ar 1 UNK -0.0455 27 C17 4.0070 -3.7934 -1.4351 C.2 1 UNK 0.2510 28 C18 9.4767 -0.0702 0.1707 C.ar 1 UNK -0.0585 29 C19 9.5780 -1.2548 -1.9337 C.ar 1 UNK -0.0585 30 C20 8.3730 -2.8471 1.0522 C.ar 1 UNK -0.0585 31 C21 8.8180 -4.3193 -0.8144 C.ar 1 UNK -0.0585 32 C22 2.6752 -3.7243 -2.1257 C.3 1 UNK 0.1652 33 C23 10.7416 -0.5581 0.5079 C.ar 1 UNK -0.0615 34 C24 10.8368 -1.7561 -1.5923 C.ar 1 UNK -0.0615 35 C25 11.4183 -1.4083 -0.3703 C.ar 1 UNK -0.0617 36 C26 9.5009 -3.3403 1.7128 C.ar 1 UNK -0.0615 37 C27 9.9492 -4.8097 -0.1572 C.ar 1 UNK -0.0615 38 C28 10.2913 -4.3198 1.1060 C.ar 1 UNK -0.0617 39 C29 1.6001 -3.8981 -0.0135 C.ar 1 UNK 0.1270 40 C30 1.6679 -4.8129 1.0414 C.ar 1 UNK -0.0085 41 C31 1.4714 -2.5315 0.2615 C.ar 1 UNK -0.0085 42 C32 1.6473 -4.3651 2.3643 C.ar 1 UNK -0.0554 43 C33 1.4685 -2.0842 1.5853 C.ar 1 UNK -0.0554 44 C34 1.7703 -6.3080 0.7551 C.3 1 UNK -0.0362 45 C35 1.3286 -1.5067 -0.8600 C.3 1 UNK -0.0362 46 C36 1.5635 -2.9980 2.6376 C.ar 1 UNK -0.0610 47 H 4.7700 -0.6773 2.4421 H 1 UNK 0.2099 48 H1 5.4882 2.3325 -0.5232 H 1 UNK 0.1490 49 H2 3.7842 -1.8928 -0.7586 H 1 UNK 0.1492 50 H3 6.7599 7.7621 2.0236 H 1 UNK 0.1502 51 H4 7.3666 0.5574 0.6568 H 1 UNK 0.0502 52 H5 7.9446 4.9045 -1.0188 H 1 UNK 0.0600 53 H6 5.0402 -0.4258 -0.9410 H 1 UNK 0.0309 54 H7 4.7468 0.4877 0.5307 H 1 UNK 0.0309 55 H8 6.6840 -1.3371 1.2623 H 1 UNK 0.0612 56 H9 6.6510 3.9752 -2.8835 H 1 UNK 0.0318 57 H10 5.6270 -3.5324 0.6405 H 1 UNK 0.0527 58 H11 7.6015 0.8550 -2.1654 H 1 UNK 0.0331 59 H12 6.9384 -0.7407 -1.8206 H 1 UNK 0.0331 60 H13 5.4849 3.2996 1.0251 H 1 UNK 0.0466 61 H14 4.4347 4.6655 0.6671 H 1 UNK 0.0466 62 H15 6.2987 4.4481 3.0329 H 1 UNK 0.0295 63 H16 4.5806 4.3437 3.1113 H 1 UNK 0.0295 64 H17 7.0463 -1.8148 -1.3438 H 1 UNK 0.0332 65 H18 6.5718 -3.4531 -1.7561 H 1 UNK 0.0332 66 H19 5.6231 6.5623 -1.6868 H 1 UNK 0.0233 67 H20 5.5163 6.1229 -3.3746 H 1 UNK 0.0233 68 H21 7.0775 6.4044 -2.6423 H 1 UNK 0.0233 69 H22 4.2784 4.5191 -1.1017 H 1 UNK 0.0233 70 H23 4.8184 2.9398 -1.6187 H 1 UNK 0.0233 71 H24 4.1993 4.0783 -2.7907 H 1 UNK 0.0233 72 H25 4.3782 6.6211 2.1693 H 1 UNK 0.0463 73 H26 5.4168 6.6575 3.5843 H 1 UNK 0.0463 74 H27 8.9747 0.5523 0.8230 H 1 UNK 0.0620 75 H28 9.1561 -1.4999 -2.8430 H 1 UNK 0.0620 76 H29 7.7887 -2.1244 1.5007 H 1 UNK 0.0620 77 H30 8.5612 -4.6879 -1.7435 H 1 UNK 0.0620 78 H31 2.4089 -2.6991 -2.2771 H 1 UNK 0.0795 79 H32 2.7449 -4.2279 -3.0672 H 1 UNK 0.0795 80 H33 11.1759 -0.2907 1.4051 H 1 UNK 0.0618 81 H34 11.3367 -2.3828 -2.2422 H 1 UNK 0.0618 82 H35 12.3473 -1.7793 -0.1165 H 1 UNK 0.0618 83 H36 9.7500 -2.9816 2.6478 H 1 UNK 0.0618 84 H37 10.5323 -5.5340 -0.6048 H 1 UNK 0.0618 85 H38 11.1276 -4.6814 1.5906 H 1 UNK 0.0618 86 H39 1.6940 -5.0444 3.1398 H 1 UNK 0.0621 87 H40 1.3959 -1.0746 1.7864 H 1 UNK 0.0621 88 H41 1.7730 -6.4692 -0.3027 H 1 UNK 0.0279 89 H42 0.9334 -6.8127 1.1907 H 1 UNK 0.0279 90 H43 2.6764 -6.6906 1.1765 H 1 UNK 0.0279 91 H44 1.3494 -2.0074 -1.8054 H 1 UNK 0.0279 92 H45 2.1367 -0.8072 -0.8090 H 1 UNK 0.0279 93 H46 0.3996 -0.9869 -0.7520 H 1 UNK 0.0279 94 H47 1.5717 -2.6639 3.6140 H 1 UNK 0.0618 @BOND 1 17 2 2 2 21 3 2 3 27 4 2 4 32 5 1 5 5 39 1 6 6 18 1 7 6 21 am 8 7 17 am 9 27 8 am 10 21 9 am 11 9 24 1 12 10 7 1 13 12 10 1 14 10 16 1 15 11 6 1 16 11 14 1 17 17 11 1 18 13 1 1 19 13 12 1 20 15 13 1 21 14 22 1 22 14 23 1 23 8 15 1 24 15 20 1 25 16 25 1 26 18 19 1 27 19 24 1 28 20 26 1 29 25 28 ar 30 25 29 ar 31 26 30 ar 32 26 31 ar 33 27 32 1 34 28 33 ar 35 29 34 ar 36 30 36 ar 37 31 37 ar 38 33 35 ar 39 34 35 ar 40 36 38 ar 41 37 38 ar 42 39 40 ar 43 39 41 ar 44 40 42 ar 45 40 44 1 46 41 43 ar 47 41 45 1 48 42 46 ar 49 43 46 ar 50 1 47 1 51 7 48 1 52 8 49 1 53 9 50 1 54 10 51 1 55 11 52 1 56 12 53 1 57 12 54 1 58 13 55 1 59 14 56 1 60 15 57 1 61 16 58 1 62 16 59 1 63 18 60 1 64 18 61 1 65 19 62 1 66 19 63 1 67 20 64 1 68 20 65 1 69 22 66 1 70 22 67 1 71 22 68 1 72 23 69 1 73 23 70 1 74 23 71 1 75 24 72 1 76 24 73 1 77 28 74 1 78 29 75 1 79 30 76 1 80 31 77 1 81 32 78 1 82 32 79 1 83 33 80 1 84 34 81 1 85 35 82 1 86 36 83 1 87 37 84 1 88 38 85 1 89 42 86 1 90 43 87 1 91 44 88 1 92 44 89 1 93 44 90 1 94 45 91 1 95 45 92 1 96 45 93 1 97 46 94 1 @MOLECULE FDBD01252 60 62 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.5499 0.9036 -1.3263 S.3 1 UNK -0.1273 2 O -0.3078 1.2354 2.6550 O.2 1 UNK -0.2734 3 O1 -3.2653 0.5782 -0.4681 O.3 1 UNK -0.4235 4 O2 -2.5402 2.7721 -0.5282 O.2 1 UNK -0.2486 5 O3 4.4932 1.9503 0.5207 O.2 1 UNK -0.2692 6 O4 -5.5177 -0.1757 -0.5563 O.3 1 UNK -0.3941 7 O5 -6.3616 -1.9962 0.3555 O.3 1 UNK -0.4340 8 O6 -4.7899 -0.7977 1.5408 O.2 1 UNK -0.2027 9 N -0.1402 1.8697 0.3879 N.am 1 UNK -0.2708 10 N1 2.6725 0.9305 1.5312 N.am 1 UNK -0.2968 11 N2 6.1700 0.1140 1.7240 N.4 1 UNK 0.2307 12 C 1.1887 2.2282 -0.1165 C.3 1 UNK 0.1005 13 C1 -0.2587 0.7343 -1.7389 C.3 1 UNK 0.0417 14 C2 -0.9643 0.9625 -0.3849 C.3 1 UNK 0.1382 15 C3 1.7145 2.0231 1.3108 C.3 1 UNK 0.1278 16 C4 0.2603 1.6647 1.6765 C.2 1 UNK 0.2402 17 C5 -0.5173 -0.6761 -2.2719 C.3 1 UNK -0.0484 18 C6 -0.5964 1.7737 -2.8164 C.3 1 UNK -0.0484 19 C7 -2.3289 1.5686 -0.4691 C.2 1 UNK 0.3321 20 C8 4.0032 0.9884 1.1100 C.2 1 UNK 0.2665 21 C9 4.7871 -0.2779 1.4366 C.3 1 UNK 0.0789 22 C10 -4.6484 0.9765 -0.5438 C.3 1 UNK 0.2498 23 C11 4.6945 -1.2780 0.3028 C.ar 1 UNK 0.0091 24 C12 -4.8780 1.7233 -1.8502 C.3 1 UNK 0.0101 25 C13 3.6668 -2.2042 0.3028 C.ar 1 UNK -0.0528 26 C14 5.6399 -1.2425 -0.7065 C.ar 1 UNK -0.0528 27 C15 3.5817 -3.1254 -0.7413 C.ar 1 UNK -0.0613 28 C16 5.5548 -2.1636 -1.7505 C.ar 1 UNK -0.0613 29 C17 -5.4846 -0.9718 0.5488 C.2 1 UNK 0.5131 30 C18 4.5257 -3.1051 -1.7677 C.ar 1 UNK -0.0617 31 C19 -6.4567 -2.9388 1.4285 C.3 1 UNK 0.0931 32 C20 -5.4468 -4.0441 1.2048 C.3 1 UNK -0.0305 33 H 2.3622 0.1206 1.9971 H 1 UNK 0.1497 34 H1 6.1805 0.7857 2.4915 H 1 UNK 0.2005 35 H2 6.5822 0.5398 0.8939 H 1 UNK 0.2005 36 H3 6.7096 -0.7108 1.9866 H 1 UNK 0.2005 37 H4 1.4874 3.1261 -0.6159 H 1 UNK 0.0640 38 H5 -1.0885 -0.0057 0.0534 H 1 UNK 0.0631 39 H6 2.2866 2.7831 1.8006 H 1 UNK 0.0622 40 H7 -0.2791 -1.3930 -1.5141 H 1 UNK 0.0244 41 H8 0.0945 -0.8500 -3.1323 H 1 UNK 0.0244 42 H9 -1.5482 -0.7718 -2.5421 H 1 UNK 0.0244 43 H10 -0.4124 2.7561 -2.4344 H 1 UNK 0.0244 44 H11 -1.6275 1.6839 -3.0879 H 1 UNK 0.0244 45 H12 0.0153 1.6058 -3.6781 H 1 UNK 0.0244 46 H13 4.3752 -0.7675 2.2943 H 1 UNK 0.1002 47 H14 -4.8644 1.5872 0.3078 H 1 UNK 0.1205 48 H15 -4.6513 1.0791 -2.6739 H 1 UNK 0.0301 49 H16 -4.2433 2.5840 -1.8853 H 1 UNK 0.0301 50 H17 -5.9008 2.0318 -1.9097 H 1 UNK 0.0301 51 H18 2.9718 -2.2135 1.0657 H 1 UNK 0.0622 52 H19 6.3987 -0.5433 -0.6873 H 1 UNK 0.0622 53 H20 2.8203 -3.8219 -0.7542 H 1 UNK 0.0618 54 H21 6.2532 -2.1485 -2.5102 H 1 UNK 0.0618 55 H22 4.4629 -3.7867 -2.5400 H 1 UNK 0.0618 56 H23 -7.4426 -3.3537 1.4551 H 1 UNK 0.0696 57 H24 -6.2565 -2.4491 2.3586 H 1 UNK 0.0696 58 H25 -5.6509 -4.5307 0.2740 H 1 UNK 0.0262 59 H26 -5.5141 -4.7553 2.0014 H 1 UNK 0.0262 60 H27 -4.4615 -3.6275 1.1809 H 1 UNK 0.0262 @BOND 1 1 12 1 2 1 13 1 3 2 16 2 4 3 19 1 5 3 22 1 6 4 19 2 7 5 20 2 8 6 22 1 9 6 29 1 10 7 29 1 11 7 31 1 12 8 29 2 13 9 12 1 14 9 14 1 15 9 16 am 16 10 15 1 17 10 20 am 18 11 21 1 19 12 15 1 20 13 14 1 21 13 17 1 22 13 18 1 23 14 19 1 24 15 16 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 25 ar 29 23 26 ar 30 25 27 ar 31 26 28 ar 32 27 30 ar 33 28 30 ar 34 31 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 17 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 21 46 1 49 22 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 32 58 1 61 32 59 1 62 32 60 1 @MOLECULE FDBD01253 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5677 1.5735 0.4355 S.3 1 UNK -0.1275 2 O -1.7272 -2.6673 -0.7486 O.2 1 UNK -0.2734 3 O1 -5.6450 -0.0358 -1.3787 O.co2 1 UNK -0.5478 4 O2 -5.1925 -1.4572 0.3449 O.co2 1 UNK -0.5478 5 O3 1.9625 -0.6125 2.0626 O.2 1 UNK -0.2699 6 O4 2.2372 2.3150 0.4677 O.3 1 UNK -0.4942 7 O5 3.4902 -2.2189 -0.4830 O.3 1 UNK -0.4942 8 N -2.6222 -0.7957 0.3767 N.am 1 UNK -0.2761 9 N1 0.5486 -0.6410 0.2271 N.am 1 UNK -0.2975 10 C -1.7259 -0.0500 1.2652 C.3 1 UNK 0.1003 11 C1 -3.2962 1.4370 -0.2455 C.3 1 UNK 0.0366 12 C2 -3.4434 -0.0656 -0.5677 C.3 1 UNK 0.0807 13 C3 -0.6479 -1.0958 0.9491 C.3 1 UNK 0.1279 14 C4 -1.7102 -1.7566 0.0480 C.2 1 UNK 0.2401 15 C5 -4.2671 1.9574 0.8231 C.3 1 UNK -0.0486 16 C6 -3.4014 2.2915 -1.5099 C.3 1 UNK -0.0486 17 C7 -4.8320 -0.6100 -0.4585 C.2 1 UNK 0.0635 18 C8 1.7535 -0.4413 0.8644 C.2 1 UNK 0.2518 19 C9 2.8575 0.0450 -0.0026 C.ar 1 UNK 0.1197 20 C10 3.0397 1.4060 -0.1547 C.ar 1 UNK 0.1357 21 C11 3.6709 -0.8764 -0.6335 C.ar 1 UNK 0.1357 22 C12 4.0756 1.8633 -0.9695 C.ar 1 UNK -0.0190 23 C13 4.7066 -0.4190 -1.4483 C.ar 1 UNK -0.0190 24 C14 4.9090 0.9508 -1.6162 C.ar 1 UNK -0.0548 25 C15 2.6395 2.7535 1.7635 C.3 1 UNK 0.0788 26 C16 4.1878 -2.8501 0.5887 C.3 1 UNK 0.0788 27 H 0.4872 -0.4740 -0.7412 H 1 UNK 0.1499 28 H1 -1.8704 0.1968 2.2963 H 1 UNK 0.0640 29 H2 -3.1515 -0.1811 -1.5906 H 1 UNK 0.0576 30 H3 -0.1270 -1.6032 1.7340 H 1 UNK 0.0622 31 H4 -4.1862 1.3538 1.7029 H 1 UNK 0.0244 32 H5 -5.2684 1.9098 0.4488 H 1 UNK 0.0244 33 H6 -4.0237 2.9714 1.0627 H 1 UNK 0.0244 34 H7 -2.7213 1.9211 -2.2483 H 1 UNK 0.0244 35 H8 -3.1559 3.3063 -1.2760 H 1 UNK 0.0244 36 H9 -4.4006 2.2447 -1.8899 H 1 UNK 0.0244 37 H10 4.2253 2.8768 -1.0938 H 1 UNK 0.0654 38 H11 5.3231 -1.0941 -1.9269 H 1 UNK 0.0654 39 H12 5.6754 1.2891 -2.2189 H 1 UNK 0.0620 40 H13 1.9285 3.4602 2.1376 H 1 UNK 0.0660 41 H14 3.6025 3.2156 1.7006 H 1 UNK 0.0660 42 H15 2.6894 1.9137 2.4247 H 1 UNK 0.0660 43 H16 3.9606 -3.8957 0.5953 H 1 UNK 0.0660 44 H17 3.8851 -2.4134 1.5175 H 1 UNK 0.0660 45 H18 5.2411 -2.7148 0.4574 H 1 UNK 0.0660 @BOND 1 1 10 1 2 1 11 1 3 2 14 2 4 3 17 ar 5 4 17 ar 6 5 18 2 7 6 20 1 8 6 25 1 9 7 21 1 10 7 26 1 11 8 10 1 12 8 12 1 13 8 14 am 14 9 13 1 15 9 18 am 16 10 13 1 17 11 12 1 18 11 15 1 19 11 16 1 20 12 17 1 21 13 14 1 22 18 19 1 23 19 20 ar 24 19 21 ar 25 20 22 ar 26 21 23 ar 27 22 24 ar 28 23 24 ar 29 9 27 1 30 10 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @MOLECULE FDBD01254 62 64 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1522 0.2200 1.1017 S.3 1 UNK -0.1273 2 O 0.6819 -3.1311 -1.7198 O.2 1 UNK -0.2734 3 O1 -3.0095 -0.8749 -1.2490 O.3 1 UNK -0.4260 4 O2 -2.6772 -2.2177 0.6020 O.2 1 UNK -0.2486 5 O3 4.3428 -1.4205 1.7098 O.2 1 UNK -0.2692 6 O4 -5.2606 -0.6147 -0.4490 O.3 1 UNK -0.4269 7 O5 -4.6676 1.4058 -1.3769 O.2 1 UNK -0.2502 8 N -0.0020 -1.9135 0.1828 N.am 1 UNK -0.2708 9 N1 3.1416 -1.7025 -0.2534 N.am 1 UNK -0.2968 10 N2 6.5939 -0.8154 0.2273 N.4 1 UNK 0.2307 11 C 1.0184 -1.6030 1.1885 C.3 1 UNK 0.1005 12 C1 -0.6454 0.3683 0.6367 C.3 1 UNK 0.0417 13 C2 -0.8913 -0.8608 -0.2647 C.3 1 UNK 0.1382 14 C3 2.0091 -2.4101 0.3383 C.3 1 UNK 0.1278 15 C4 0.8261 -2.6395 -0.6234 C.2 1 UNK 0.2402 16 C5 -0.8541 1.6744 -0.1320 C.3 1 UNK -0.0484 17 C6 -1.4685 0.3832 1.9319 C.3 1 UNK -0.0484 18 C7 -2.2810 -1.4120 -0.2292 C.2 1 UNK 0.3319 19 C8 4.2342 -1.2585 0.4953 C.2 1 UNK 0.2665 20 C9 5.2756 -0.5284 -0.3456 C.3 1 UNK 0.0789 21 C10 -4.3770 -1.3056 -1.3472 C.3 1 UNK 0.2388 22 C11 4.9811 0.9564 -0.4005 C.ar 1 UNK 0.0091 23 C12 -6.2810 1.3373 0.4569 C.3 1 UNK 0.0595 24 C13 4.1684 1.4692 -1.4115 C.ar 1 UNK -0.0528 25 C14 5.5221 1.8108 0.5603 C.ar 1 UNK -0.0528 26 C15 -5.3112 0.7453 -0.5704 C.2 1 UNK 0.3152 27 C16 -7.6922 0.7877 0.2105 C.3 1 UNK -0.0499 28 C17 -5.8047 0.9767 1.8706 C.3 1 UNK -0.0499 29 C18 -6.3092 2.8674 0.3138 C.3 1 UNK -0.0499 30 C19 3.8969 2.8365 -1.4621 C.ar 1 UNK -0.0613 31 C20 5.2504 3.1781 0.5098 C.ar 1 UNK -0.0613 32 C21 4.4378 3.6909 -0.5014 C.ar 1 UNK -0.0617 33 H 3.1346 -1.5309 -1.2228 H 1 UNK 0.1497 34 H1 6.7455 -1.8239 0.2430 H 1 UNK 0.2005 35 H2 6.6381 -0.4501 1.1786 H 1 UNK 0.2005 36 H3 7.3155 -0.3719 -0.3411 H 1 UNK 0.2005 37 H4 1.0000 -1.8136 2.2374 H 1 UNK 0.0640 38 H5 -0.7201 -0.5331 -1.2688 H 1 UNK 0.0631 39 H6 2.5909 -3.1965 0.7718 H 1 UNK 0.0622 40 H7 -0.2767 1.6544 -1.0326 H 1 UNK 0.0244 41 H8 -0.5412 2.4988 0.4741 H 1 UNK 0.0244 42 H9 -1.8904 1.7835 -0.3751 H 1 UNK 0.0244 43 H10 -1.3160 -0.5337 2.4620 H 1 UNK 0.0244 44 H11 -2.5063 0.4892 1.6938 H 1 UNK 0.0244 45 H12 -1.1571 1.2045 2.5430 H 1 UNK 0.0244 46 H13 5.2511 -0.8702 -1.3592 H 1 UNK 0.1002 47 H14 -4.4195 -2.3517 -1.1264 H 1 UNK 0.1168 48 H15 -4.7053 -1.0876 -2.3420 H 1 UNK 0.1168 49 H16 3.7679 0.8370 -2.1221 H 1 UNK 0.0622 50 H17 6.1233 1.4314 1.3084 H 1 UNK 0.0622 51 H18 -7.6821 -0.2778 0.3082 H 1 UNK 0.0240 52 H19 -8.0108 1.0524 -0.7761 H 1 UNK 0.0240 53 H20 -8.3678 1.2052 0.9276 H 1 UNK 0.0240 54 H21 -5.7822 -0.0876 1.9787 H 1 UNK 0.0240 55 H22 -6.4769 1.3942 2.5908 H 1 UNK 0.0240 56 H23 -4.8229 1.3721 2.0279 H 1 UNK 0.0240 57 H24 -6.6405 3.1276 -0.6698 H 1 UNK 0.0240 58 H25 -5.3264 3.2588 0.4743 H 1 UNK 0.0240 59 H26 -6.9804 3.2810 1.0372 H 1 UNK 0.0240 60 H27 3.2959 3.2159 -2.2103 H 1 UNK 0.0618 61 H28 5.6506 3.8103 1.2206 H 1 UNK 0.0618 62 H29 4.2368 4.7025 -0.5387 H 1 UNK 0.0618 @BOND 1 1 11 1 2 1 12 1 3 2 15 2 4 3 18 1 5 3 21 1 6 4 18 2 7 5 19 2 8 6 21 1 9 6 26 1 10 7 26 2 11 8 11 1 12 8 13 1 13 8 15 am 14 9 14 1 15 9 19 am 16 10 20 1 17 11 14 1 18 12 13 1 19 12 16 1 20 12 17 1 21 13 18 1 22 14 15 1 23 19 20 1 24 20 22 1 25 22 24 ar 26 22 25 ar 27 23 26 1 28 23 27 1 29 23 28 1 30 23 29 1 31 24 30 ar 32 25 31 ar 33 30 32 ar 34 31 32 ar 35 9 33 1 36 10 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 13 38 1 41 14 39 1 42 16 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 17 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 24 49 1 52 25 50 1 53 27 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 59 29 57 1 60 29 58 1 61 29 59 1 62 30 60 1 63 31 61 1 64 32 62 1 @MOLECULE FDBD01255 63 65 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1389 1.1139 0.4864 S.3 1 UNK -0.1270 2 O 0.8700 -3.1158 -0.7175 O.2 1 UNK -0.2731 3 O1 -2.9223 -1.0411 -1.2184 O.3 1 UNK -0.4260 4 O2 -2.5729 -1.4925 1.0205 O.2 1 UNK -0.2486 5 O3 -5.0927 -0.8052 -0.2139 O.3 1 UNK -0.4269 6 O4 -5.3573 0.8841 -1.7537 O.2 1 UNK -0.2502 7 N 0.0954 -1.2606 0.5188 N.am 1 UNK -0.2703 8 N1 3.1652 -1.0619 -0.0066 N.2 1 UNK -0.2611 9 N2 5.4665 -0.4520 0.0165 N.pl3 1 UNK -0.3214 10 C 1.0803 -0.5185 1.3113 C.3 1 UNK 0.1045 11 C1 -0.6531 0.9743 -0.0022 C.3 1 UNK 0.0417 12 C2 -0.8280 -0.5259 -0.3221 C.3 1 UNK 0.1382 13 C3 2.1219 -1.5550 0.8679 C.3 1 UNK 0.1557 14 C4 0.9702 -2.2128 0.0820 C.2 1 UNK 0.2445 15 C5 -0.9006 1.8407 -1.2385 C.3 1 UNK -0.0484 16 C6 -1.5032 1.4785 1.1720 C.3 1 UNK -0.0484 17 C7 -2.1936 -1.0792 -0.0669 C.2 1 UNK 0.3319 18 C8 4.3128 -0.8974 0.5753 C.2 1 UNK 0.0793 19 C9 5.5231 -0.1414 -1.4106 C.3 1 UNK 0.0130 20 C10 6.6798 -0.3234 0.8186 C.3 1 UNK 0.0130 21 C11 6.5103 0.9622 -1.7865 C.3 1 UNK -0.0372 22 C12 6.7913 1.0925 1.3777 C.3 1 UNK -0.0372 23 C13 6.4133 2.2150 -0.9158 C.3 1 UNK -0.0516 24 C14 7.2579 2.1284 0.3561 C.3 1 UNK -0.0516 25 C15 -4.2682 -1.5382 -1.1346 C.3 1 UNK 0.2388 26 C16 -6.4204 1.0610 0.4392 C.3 1 UNK 0.0595 27 C17 -5.5746 0.3962 -0.6512 C.2 1 UNK 0.3152 28 C18 -6.9375 2.4169 -0.0676 C.3 1 UNK -0.0499 29 C19 -5.5531 1.2912 1.6843 C.3 1 UNK -0.0499 30 C20 -7.6195 0.1660 0.7795 C.3 1 UNK -0.0499 31 H 1.0487 -0.2826 2.3545 H 1 UNK 0.0643 32 H1 -0.6498 -0.6296 -1.3720 H 1 UNK 0.0631 33 H2 2.7329 -2.0656 1.5827 H 1 UNK 0.0669 34 H3 -0.3040 1.4816 -2.0509 H 1 UNK 0.0244 35 H4 -0.6356 2.8546 -1.0224 H 1 UNK 0.0244 36 H5 -1.9352 1.7919 -1.5069 H 1 UNK 0.0244 37 H6 -1.3233 0.8667 2.0312 H 1 UNK 0.0244 38 H7 -2.5393 1.4288 0.9094 H 1 UNK 0.0244 39 H8 -1.2397 2.4915 1.3940 H 1 UNK 0.0244 40 H9 4.3531 -1.1324 1.5794 H 1 UNK 0.0995 41 H10 4.5467 0.1643 -1.7239 H 1 UNK 0.0464 42 H11 5.8638 -1.0302 -1.8994 H 1 UNK 0.0464 43 H12 7.5325 -0.5302 0.2062 H 1 UNK 0.0464 44 H13 6.6379 -1.0185 1.6310 H 1 UNK 0.0464 45 H14 6.3267 1.2447 -2.8021 H 1 UNK 0.0280 46 H15 7.4908 0.5604 -1.6379 H 1 UNK 0.0280 47 H16 7.4901 1.0804 2.1879 H 1 UNK 0.0280 48 H17 5.8085 1.3822 1.6860 H 1 UNK 0.0280 49 H18 5.3903 2.3570 -0.6362 H 1 UNK 0.0266 50 H19 6.7884 3.0344 -1.4927 H 1 UNK 0.0266 51 H20 8.2603 1.8848 0.0719 H 1 UNK 0.0266 52 H21 7.1692 3.0802 0.8367 H 1 UNK 0.0266 53 H22 -4.2330 -2.5599 -0.8186 H 1 UNK 0.1168 54 H23 -4.7055 -1.4289 -2.1050 H 1 UNK 0.1168 55 H24 -6.1075 3.0481 -0.3075 H 1 UNK 0.0240 56 H25 -7.5294 2.8801 0.6939 H 1 UNK 0.0240 57 H26 -7.5356 2.2663 -0.9420 H 1 UNK 0.0240 58 H27 -4.7227 1.9162 1.4300 H 1 UNK 0.0240 59 H28 -5.1938 0.3510 2.0475 H 1 UNK 0.0240 60 H29 -6.1381 1.7668 2.4435 H 1 UNK 0.0240 61 H30 -8.2128 0.0157 -0.0981 H 1 UNK 0.0240 62 H31 -8.2131 0.6370 1.5350 H 1 UNK 0.0240 63 H32 -7.2687 -0.7788 1.1389 H 1 UNK 0.0240 @BOND 1 1 10 1 2 1 11 1 3 2 14 2 4 3 17 1 5 3 25 1 6 4 17 2 7 5 25 1 8 5 27 1 9 6 27 2 10 7 10 1 11 7 12 1 12 7 14 am 13 8 13 1 14 8 18 2 15 9 18 1 16 9 19 1 17 9 20 1 18 10 13 1 19 11 12 1 20 11 15 1 21 11 16 1 22 12 17 1 23 13 14 1 24 19 21 1 25 20 22 1 26 21 23 1 27 22 24 1 28 23 24 1 29 26 27 1 30 26 28 1 31 26 29 1 32 26 30 1 33 10 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 24 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 28 55 1 58 28 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 30 63 1 @MOLECULE FDBD01256 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0157 -1.4148 0.3388 S.O2 1 UNK 0.0019 2 O 0.9326 -1.8301 1.3824 O.2 1 UNK -0.1717 3 O1 0.0431 -2.0564 -0.9626 O.2 1 UNK -0.1717 4 O2 -3.9044 -0.6287 -1.3156 O.2 1 UNK -0.2754 5 O3 -1.0824 3.0989 -0.5139 O.co2 1 UNK -0.5478 6 O4 -2.7363 2.2896 0.8299 O.co2 1 UNK -0.5478 7 N -2.1600 -0.2357 0.2222 N.am 1 UNK -0.2683 8 N1 2.5209 0.3863 -0.5342 N.ar 1 UNK -0.0946 9 N2 3.0109 -0.8371 -0.7669 N.ar 1 UNK -0.0764 10 N3 4.2372 -0.8664 -0.2567 N.ar 1 UNK -0.1240 11 C 0.1424 0.4162 0.1024 C.3 1 UNK 0.1712 12 C1 -1.6519 -1.3910 0.9778 C.3 1 UNK 0.1536 13 C2 -1.2863 0.7675 -0.3557 C.3 1 UNK 0.0980 14 C3 -2.7670 -2.2176 0.3265 C.3 1 UNK 0.0629 15 C4 -3.1426 -0.9246 -0.4233 C.2 1 UNK 0.2210 16 C5 1.1834 0.7349 -0.9716 C.3 1 UNK 0.2021 17 C6 0.5484 1.0683 1.4332 C.3 1 UNK -0.0316 18 C7 -1.7991 2.1060 0.0674 C.2 1 UNK 0.0646 19 C8 3.4029 1.1758 0.1261 C.ar 1 UNK 0.2174 20 C9 4.4925 0.3587 0.2939 C.ar 1 UNK 0.1184 21 H 2.5504 -1.5748 -1.2283 H 1 UNK 0.2616 22 H1 -1.5396 -1.5792 2.0251 H 1 UNK 0.0750 23 H2 -1.2663 0.7938 -1.4252 H 1 UNK 0.0587 24 H3 -3.5131 -2.5808 1.0020 H 1 UNK 0.0393 25 H4 -2.5770 -3.1409 -0.1798 H 1 UNK 0.0393 26 H5 0.9512 0.1801 -1.8566 H 1 UNK 0.1078 27 H6 1.1564 1.7871 -1.1640 H 1 UNK 0.1078 28 H7 -0.1839 0.8414 2.1796 H 1 UNK 0.0254 29 H8 0.6114 2.1289 1.3061 H 1 UNK 0.0254 30 H9 1.5004 0.6888 1.7405 H 1 UNK 0.0254 31 H10 3.2838 2.1550 0.4294 H 1 UNK 0.1417 32 H11 5.3708 0.6279 0.7641 H 1 UNK 0.0911 @BOND 1 1 2 2 2 1 3 2 3 1 11 1 4 1 12 1 5 4 15 2 6 5 18 ar 7 6 18 ar 8 7 12 1 9 7 13 1 10 7 15 am 11 8 9 ar 12 8 16 1 13 8 19 ar 14 9 10 ar 15 10 20 ar 16 11 13 1 17 11 16 1 18 11 17 1 19 12 14 1 20 13 18 1 21 14 15 1 22 19 20 ar 23 9 21 1 24 12 22 1 25 13 23 1 26 14 24 1 27 14 25 1 28 16 26 1 29 16 27 1 30 17 28 1 31 17 29 1 32 17 30 1 33 19 31 1 34 20 32 1 @MOLECULE FDBD01257 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0628 -0.6982 1.0501 S.3 1 UNK -0.1275 2 S1 -2.6601 -3.3371 -0.8893 S.2 1 UNK -0.1048 3 O 2.0325 2.1271 -2.1596 O.2 1 UNK -0.2734 4 O1 5.5672 -0.6606 0.0024 O.co2 1 UNK -0.5478 5 O2 4.4427 0.4102 1.6712 O.co2 1 UNK -0.5478 6 O3 -1.7230 1.5647 1.5369 O.2 1 UNK -0.2747 7 O4 -4.3303 2.4972 -0.1104 O.co2 1 UNK -0.5487 8 O5 -5.1571 0.4895 0.5519 O.co2 1 UNK -0.5487 9 N 2.5876 1.0918 -0.1138 N.am 1 UNK -0.2761 10 N1 -0.5725 1.3850 -0.4701 N.am 1 UNK -0.3010 11 C 1.5601 1.0615 0.9281 C.3 1 UNK 0.1003 12 C1 2.3218 -1.2860 -0.1883 C.3 1 UNK 0.0366 13 C2 3.3163 -0.1225 -0.4001 C.3 1 UNK 0.0807 14 C3 0.6989 1.9436 0.0092 C.3 1 UNK 0.1277 15 C4 1.8564 1.8249 -1.0014 C.2 1 UNK 0.2401 16 C5 2.9736 -2.5717 0.3311 C.3 1 UNK -0.0486 17 C6 1.5697 -1.6013 -1.4923 C.3 1 UNK -0.0486 18 C7 4.4727 -0.0801 0.5522 C.2 1 UNK 0.0635 19 C8 -1.6926 1.2418 0.3506 C.2 1 UNK 0.2267 20 C9 -2.8931 0.6272 -0.3671 C.3 1 UNK 0.1002 21 C10 -2.8249 -0.8795 -0.2673 C.ar 1 UNK -0.0231 22 C11 -4.2375 1.1584 0.1015 C.2 1 UNK 0.0580 23 C12 -2.8696 -1.5671 0.9608 C.ar 1 UNK -0.0505 24 C13 -2.7130 -1.6901 -1.3548 C.ar 1 UNK -0.0201 25 C14 -2.7884 -2.9287 0.7687 C.ar 1 UNK -0.0240 26 H -0.6373 1.0995 -1.4101 H 1 UNK 0.1496 27 H1 1.6665 1.3621 1.9495 H 1 UNK 0.0640 28 H2 3.7007 -0.2408 -1.3916 H 1 UNK 0.0576 29 H3 0.2972 2.8728 0.3556 H 1 UNK 0.0622 30 H4 3.5000 -2.3631 1.2390 H 1 UNK 0.0244 31 H5 3.6590 -2.9450 -0.4009 H 1 UNK 0.0244 32 H6 2.2170 -3.3049 0.5179 H 1 UNK 0.0244 33 H7 1.1104 -0.7091 -1.8638 H 1 UNK 0.0244 34 H8 0.8167 -2.3370 -1.3008 H 1 UNK 0.0244 35 H9 2.2588 -1.9771 -2.2195 H 1 UNK 0.0244 36 H10 -2.8277 0.9248 -1.3928 H 1 UNK 0.0504 37 H11 -2.9523 -1.1111 1.8829 H 1 UNK 0.0626 38 H12 -2.6662 -1.3565 -2.3303 H 1 UNK 0.0696 39 H13 -2.8031 -3.6211 1.5338 H 1 UNK 0.0693 @BOND 1 1 11 1 2 1 12 1 3 2 24 ar 4 2 25 ar 5 3 15 2 6 4 18 ar 7 5 18 ar 8 6 19 2 9 7 22 ar 10 8 22 ar 11 9 11 1 12 9 13 1 13 9 15 am 14 10 14 1 15 10 19 am 16 11 14 1 17 12 13 1 18 12 16 1 19 12 17 1 20 13 18 1 21 14 15 1 22 19 20 1 23 20 21 1 24 20 22 1 25 21 23 ar 26 21 24 ar 27 23 25 ar 28 10 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 17 35 1 38 20 36 1 39 23 37 1 40 24 38 1 41 25 39 1 @MOLECULE FDBD01258 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.5053 -0.0460 0.1656 S.3 1 UNK -0.0857 2 O 6.4744 -0.6940 0.1947 O.3 1 UNK -0.3914 3 N 3.3411 1.1313 -0.2567 N.4 1 UNK 0.2354 4 N1 -1.5345 0.4218 -0.6222 N.pl3 1 UNK -0.2981 5 N2 0.5196 -5.1428 -0.0979 N.1 1 UNK -0.1909 6 C 3.4752 -0.0923 0.5448 C.3 1 UNK -0.0295 7 C1 4.5790 1.4228 -0.9922 C.3 1 UNK -0.0295 8 C2 5.9383 0.4189 0.9063 C.3 1 UNK 0.0649 9 C3 4.6131 0.0353 1.5625 C.3 1 UNK 0.0137 10 C4 5.7603 1.6094 -0.0346 C.3 1 UNK 0.0137 11 C5 2.2124 1.0170 -1.1803 C.3 1 UNK -0.0304 12 C6 0.8926 0.7759 -0.4444 C.3 1 UNK 0.0036 13 C7 -0.3011 0.6341 -1.3907 C.3 1 UNK 0.0221 14 C8 -1.8829 -0.9151 -0.3030 C.ar 1 UNK 0.0491 15 C9 -2.2476 1.5727 -0.2010 C.ar 1 UNK 0.0479 16 C10 -3.1934 -1.2494 0.0918 C.ar 1 UNK 0.0342 17 C11 -3.5944 1.4849 0.2035 C.ar 1 UNK 0.0341 18 C12 -0.9351 -1.9616 -0.3297 C.ar 1 UNK -0.0219 19 C13 -1.6397 2.8455 -0.1324 C.ar 1 UNK -0.0393 20 C14 -3.5318 -2.5756 0.4147 C.ar 1 UNK -0.0450 21 C15 -4.2949 2.6282 0.6272 C.ar 1 UNK -0.0462 22 C16 -1.2756 -3.2771 -0.0030 C.ar 1 UNK 0.0536 23 C17 -2.3392 3.9778 0.2944 C.ar 1 UNK -0.0599 24 C18 -2.5761 -3.5850 0.3666 C.ar 1 UNK -0.0432 25 C19 -3.6691 3.8696 0.6714 C.ar 1 UNK -0.0606 26 C20 -0.2852 -4.3064 -0.0553 C.1 1 UNK 0.0992 27 H 6.5832 -1.4434 0.8009 H 1 UNK 0.2098 28 H1 3.1644 1.9071 0.3815 H 1 UNK 0.2033 29 H2 3.6802 -0.9159 -0.1068 H 1 UNK 0.0815 30 H3 2.5605 -0.2514 1.0768 H 1 UNK 0.0815 31 H4 4.4448 2.3197 -1.5601 H 1 UNK 0.0815 32 H5 4.7927 0.5966 -1.6376 H 1 UNK 0.0815 33 H6 6.6227 0.7032 1.6781 H 1 UNK 0.0597 34 H7 4.7353 -0.9034 2.0614 H 1 UNK 0.0342 35 H8 4.3515 0.8124 2.2500 H 1 UNK 0.0342 36 H9 5.5926 2.4889 0.5513 H 1 UNK 0.0342 37 H10 6.6489 1.6960 -0.6243 H 1 UNK 0.0342 38 H11 2.3917 0.1983 -1.8455 H 1 UNK 0.0815 39 H12 2.1287 1.9394 -1.7161 H 1 UNK 0.0815 40 H13 0.7118 1.6018 0.2114 H 1 UNK 0.0332 41 H14 0.9881 -0.1454 0.0913 H 1 UNK 0.0332 42 H15 -0.3973 1.5257 -1.9745 H 1 UNK 0.0470 43 H16 -0.1402 -0.2069 -2.0324 H 1 UNK 0.0470 44 H17 0.0382 -1.7486 -0.5985 H 1 UNK 0.0649 45 H18 -0.6493 2.9425 -0.4056 H 1 UNK 0.0636 46 H19 -4.5001 -2.8024 0.6904 H 1 UNK 0.0630 47 H20 -5.2844 2.5453 0.9085 H 1 UNK 0.0629 48 H21 -1.8659 4.8942 0.3289 H 1 UNK 0.0618 49 H22 -2.8330 -4.5559 0.6042 H 1 UNK 0.0631 50 H23 -4.1908 4.7039 0.9825 H 1 UNK 0.0618 @BOND 1 1 16 1 2 1 17 1 3 2 8 1 4 3 6 1 5 3 7 1 6 3 11 1 7 4 13 1 8 4 14 1 9 4 15 1 10 5 26 3 11 6 9 1 12 7 10 1 13 8 9 1 14 8 10 1 15 11 12 1 16 12 13 1 17 14 16 ar 18 14 18 ar 19 15 17 ar 20 15 19 ar 21 16 20 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 25 ar 27 22 24 ar 28 22 26 1 29 23 25 ar 30 2 27 1 31 3 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 23 48 1 52 24 49 1 53 25 50 1 @MOLECULE FDBD01259 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 N 4.3394 -8.1442 -0.0555 N.ar 1 UNK -0.2788 2 C 4.3800 -9.4834 0.0404 C.ar 1 UNK 0.2139 3 N1 5.6671 -9.8812 0.0860 N.ar 1 UNK 0.0294 4 N2 6.3997 -8.7697 0.0170 N.ar 1 UNK -0.0248 5 C1 5.6012 -7.6873 -0.0717 C.ar 1 UNK 0.3272 6 C2 7.8260 -8.7136 0.0376 C.ar 1 UNK 0.2424 7 C3 8.5450 -8.8094 -1.1563 C.ar 1 UNK 0.0132 8 C4 9.9391 -8.7220 -1.1378 C.ar 1 UNK -0.0466 9 C5 10.6168 -8.5478 0.0723 C.ar 1 UNK -0.0023 10 C6 9.8943 -8.4706 1.2665 C.ar 1 UNK -0.0466 11 C7 8.5001 -8.5582 1.2512 C.ar 1 UNK 0.0132 12 C8 12.1245 -8.4435 0.0895 C.2 1 UNK 0.0717 13 O 12.7110 -8.2863 1.1942 O.co2 1 UNK -0.5446 14 O1 12.7519 -8.5167 -1.0014 O.co2 1 UNK -0.5446 15 C9 3.1932 -10.3686 0.0877 C.ar 1 UNK 0.0646 16 C10 1.9190 -9.7973 0.0311 C.ar 1 UNK -0.0474 17 C11 0.7805 -10.6060 0.0733 C.ar 1 UNK -0.0609 18 C12 0.9148 -11.9929 0.1726 C.ar 1 UNK -0.0583 19 C13 2.1873 -12.5666 0.2295 C.ar 1 UNK -0.0195 20 C14 3.3260 -11.7578 0.1874 C.ar 1 UNK 0.1277 21 O2 4.5867 -12.3413 0.2449 O.3 1 UNK -0.5061 22 C15 6.0055 -6.2629 -0.1692 C.ar 1 UNK 0.1093 23 C16 7.3589 -5.9244 -0.2586 C.ar 1 UNK -0.0430 24 C17 7.7555 -4.5883 -0.3515 C.ar 1 UNK -0.0607 25 C18 6.7921 -3.5772 -0.3564 C.ar 1 UNK -0.0583 26 C19 5.4380 -3.9087 -0.2674 C.ar 1 UNK -0.0193 27 C20 5.0440 -5.2461 -0.1733 C.ar 1 UNK 0.1320 28 O3 3.6919 -5.5574 -0.0837 O.3 1 UNK -0.5059 29 H 3.5250 -7.5932 -0.1053 H 1 UNK 0.1732 30 H1 8.0472 -8.9445 -2.0502 H 1 UNK 0.0684 31 H2 10.4703 -8.7862 -2.0203 H 1 UNK 0.0626 32 H3 10.3923 -8.3485 2.1621 H 1 UNK 0.0626 33 H4 7.9692 -8.5082 2.1348 H 1 UNK 0.0684 34 H5 1.8185 -8.7728 -0.0422 H 1 UNK 0.0626 35 H6 -0.1583 -10.1794 0.0312 H 1 UNK 0.0618 36 H7 0.0755 -12.5926 0.2039 H 1 UNK 0.0619 37 H8 2.2867 -13.5912 0.3029 H 1 UNK 0.0654 38 H9 5.3535 -11.8036 0.2170 H 1 UNK 0.2922 39 H10 8.0727 -6.6697 -0.2559 H 1 UNK 0.0627 40 H11 8.7573 -4.3490 -0.4163 H 1 UNK 0.0618 41 H12 7.0796 -2.5885 -0.4255 H 1 UNK 0.0619 42 H13 4.7252 -3.1624 -0.2712 H 1 UNK 0.0654 43 H14 3.4203 -6.4519 -0.0203 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 15 1 5 3 4 ar 6 4 5 ar 7 4 6 1 8 5 22 1 9 6 7 ar 10 6 11 ar 11 7 8 ar 12 8 9 ar 13 9 10 ar 14 9 12 1 15 10 11 ar 16 12 13 ar 17 12 14 ar 18 15 16 ar 19 15 20 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 1 25 22 23 ar 26 22 27 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 1 32 1 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 46 28 43 1 @MOLECULE FDBD01260 50 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1806 -1.4633 -0.2621 O.3 1 UNK -0.3128 2 O1 -2.9179 -0.9473 0.0313 O.3 1 UNK -0.4580 3 O2 -0.3814 -3.6457 -1.9608 O.3 1 UNK -0.3923 4 O3 -4.4445 -0.6191 1.7263 O.2 1 UNK -0.2444 5 O4 4.8236 2.6491 -0.6324 O.2 1 UNK -0.2650 6 N 1.2102 0.2134 0.5161 N.2 1 UNK -0.0989 7 N1 -5.7975 1.2322 0.2652 N.4 1 UNK 0.2289 8 N2 3.3407 -0.9530 0.5120 N.2 1 UNK -0.1176 9 N3 1.9534 2.2218 -0.1095 N.2 1 UNK -0.2933 10 N4 5.2072 0.4234 -0.1116 N.am 1 UNK -0.2536 11 N5 5.4684 -1.8531 0.4403 N.pl3 1 UNK -0.2897 12 C -3.5358 1.7871 -0.6711 C.3 1 UNK 0.0068 13 C1 -4.5736 0.6926 -0.3294 C.3 1 UNK 0.0766 14 C2 -1.0860 -2.5273 0.0410 C.3 1 UNK 0.1219 15 C3 -2.2707 -1.9567 0.8123 C.3 1 UNK 0.1211 16 C4 -3.0142 2.4722 0.5966 C.3 1 UNK -0.0570 17 C5 -4.0570 2.8436 -1.6523 C.3 1 UNK -0.0570 18 C6 -4.0024 -0.3543 0.6156 C.2 1 UNK 0.3562 19 C7 0.2753 -0.8274 0.9203 C.3 1 UNK 0.2636 20 C8 -1.5283 -3.1568 -1.2734 C.3 1 UNK 0.0738 21 C9 2.5401 0.1042 0.3540 C.2 1 UNK 0.4821 22 C10 2.9894 1.3343 -0.0284 C.2 1 UNK 0.2530 23 C11 0.8893 1.5118 0.2260 C.2 1 UNK 0.2536 24 C12 4.3985 1.5532 -0.2873 C.2 1 UNK 0.2913 25 C13 4.6940 -0.7348 0.2612 C.2 1 UNK 0.3555 26 H -0.6546 -4.0486 -2.7998 H 1 UNK 0.2095 27 H1 -6.1951 1.9370 -0.3558 H 1 UNK 0.2003 28 H2 -5.5790 1.6573 1.1663 H 1 UNK 0.2003 29 H3 -6.4713 0.4783 0.3995 H 1 UNK 0.2003 30 H4 2.9959 -1.8326 0.7887 H 1 UNK 0.4627 31 H5 1.9907 3.1730 -0.3605 H 1 UNK 0.1714 32 H6 6.1765 0.4940 -0.2690 H 1 UNK 0.1760 33 H7 5.0521 -2.7007 0.7189 H 1 UNK 0.1493 34 H8 6.4403 -1.8080 0.2902 H 1 UNK 0.1493 35 H9 -2.7335 1.2745 -1.1594 H 1 UNK 0.0356 36 H10 -4.8184 0.2406 -1.2679 H 1 UNK 0.0971 37 H11 -0.6237 -3.2782 0.6470 H 1 UNK 0.0655 38 H12 -2.9665 -2.7411 1.0256 H 1 UNK 0.0724 39 H13 -1.9215 -1.5253 1.7271 H 1 UNK 0.0724 40 H14 -3.8188 2.9837 1.0824 H 1 UNK 0.0234 41 H15 -2.2515 3.1752 0.3340 H 1 UNK 0.0234 42 H16 -2.6082 1.7361 1.2585 H 1 UNK 0.0234 43 H17 -4.8643 3.3818 -1.2012 H 1 UNK 0.0234 44 H18 -4.4027 2.3629 -2.5436 H 1 UNK 0.0234 45 H19 -3.2677 3.5234 -1.8969 H 1 UNK 0.0234 46 H20 0.7674 -1.5372 1.5519 H 1 UNK 0.1378 47 H21 -0.5441 -0.4104 1.4676 H 1 UNK 0.1378 48 H22 -2.2003 -3.9657 -1.0758 H 1 UNK 0.0584 49 H23 -2.0269 -2.4259 -1.8752 H 1 UNK 0.0584 50 H24 -0.0694 1.8918 0.2645 H 1 UNK 0.1601 @BOND 1 1 14 1 2 1 19 1 3 2 15 1 4 2 18 1 5 3 20 1 6 4 18 2 7 5 24 2 8 6 19 1 9 6 21 1 10 6 23 2 11 7 13 1 12 8 21 2 13 8 25 1 14 9 22 2 15 9 23 1 16 10 24 am 17 10 25 2 18 11 25 1 19 12 13 1 20 12 16 1 21 12 17 1 22 13 18 1 23 14 15 1 24 14 20 1 25 21 22 1 26 22 24 1 27 3 26 1 28 7 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 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-0.0221 18 C12 -2.4298 -0.0583 0.8856 C.ar 1 UNK 0.0741 19 C13 -1.9890 0.7252 -1.3856 C.ar 1 UNK -0.0494 20 C14 -1.2286 0.7826 2.6787 C.ar 1 UNK 0.0300 21 C15 -3.4099 -0.8967 0.3615 C.ar 1 UNK -0.0173 22 C16 -2.9747 -0.1228 -1.8825 C.ar 1 UNK -0.0426 23 C17 -3.6858 -0.9346 -1.0076 C.ar 1 UNK 0.0430 24 H -0.5970 -3.5536 1.2063 H 1 UNK 0.2096 25 H1 2.9207 -0.7346 0.7813 H 1 UNK 0.2034 26 H2 -0.3735 2.8093 -1.1310 H 1 UNK 0.1464 27 H3 3.2931 1.9443 0.3516 H 1 UNK 0.0285 28 H4 1.8903 0.9647 0.8048 H 1 UNK 0.0285 29 H5 2.7347 1.5332 -2.0161 H 1 UNK 0.0317 30 H6 1.4164 0.4937 -1.4913 H 1 UNK 0.0317 31 H7 1.4363 3.3553 0.9427 H 1 UNK 0.0495 32 H8 3.3776 -0.8318 -2.0881 H 1 UNK 0.0814 33 H9 4.3282 0.0497 -0.9072 H 1 UNK 0.0814 34 H10 1.5486 -2.2753 -1.2754 H 1 UNK 0.0837 35 H11 0.9096 -0.8569 -0.4609 H 1 UNK 0.0837 36 H12 1.8438 3.3283 -2.0419 H 1 UNK 0.0247 37 H13 2.8842 4.1214 -0.8837 H 1 UNK 0.0247 38 H14 1.2449 4.6813 -1.1126 H 1 UNK 0.0247 39 H15 3.8523 -2.8915 -0.9396 H 1 UNK 0.0812 40 H16 3.4914 -3.0153 0.7783 H 1 UNK 0.0812 41 H17 1.6917 -3.4340 0.8727 H 1 UNK 0.0610 42 H18 1.0745 -2.0232 1.6873 H 1 UNK 0.0610 43 H19 5.6015 -1.2651 -0.4406 H 1 UNK 0.0281 44 H20 5.8859 -2.7617 0.4152 H 1 UNK 0.0281 45 H21 5.2307 -1.3814 1.2629 H 1 UNK 0.0281 46 H22 0.2456 2.2330 2.2976 H 1 UNK 0.0651 47 H23 -1.4586 1.3297 -2.0324 H 1 UNK 0.0625 48 H24 -1.0478 0.7883 3.6947 H 1 UNK 0.0830 49 H25 -3.9458 -1.5051 1.0000 H 1 UNK 0.0653 50 H26 -3.1760 -0.1483 -2.8944 H 1 UNK 0.0632 @BOND 1 1 23 1 2 2 14 1 3 3 9 1 4 3 10 1 5 3 12 1 6 4 8 1 7 4 13 1 8 5 18 ar 9 5 20 ar 10 6 7 1 11 6 8 1 12 7 9 1 13 8 11 1 14 10 14 1 15 12 15 1 16 13 16 ar 17 13 17 ar 18 16 18 ar 19 16 19 ar 20 17 20 ar 21 18 21 ar 22 19 22 ar 23 21 23 ar 24 22 23 ar 25 2 24 1 26 3 25 1 27 4 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 11 36 1 38 11 37 1 39 11 38 1 40 12 39 1 41 12 40 1 42 14 41 1 43 14 42 1 44 15 43 1 45 15 44 1 46 15 45 1 47 17 46 1 48 19 47 1 49 20 48 1 50 21 49 1 51 22 50 1 @MOLECULE FDBD01262 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8668 0.3630 0.0010 O.2 1 UNK -0.3629 2 O1 4.1376 0.2503 -0.0234 O.2 1 UNK -0.1055 3 N 3.0162 -0.4759 -0.0083 N.2 1 UNK 0.1553 4 C -1.8170 -0.3753 0.0284 C.3 1 UNK -0.0501 5 C1 -0.5263 0.4408 0.0268 C.3 1 UNK -0.0160 6 C2 -3.0477 0.5304 -0.0043 C.3 1 UNK -0.0558 7 C3 0.7047 -0.4544 0.0168 C.3 1 UNK 0.1210 8 C4 -4.3344 -0.2789 -0.0370 C.3 1 UNK -0.0653 9 H -1.8490 -0.9748 0.9141 H 1 UNK 0.0266 10 H1 -1.8279 -0.9911 -0.8466 H 1 UNK 0.0266 11 H2 -0.5024 1.0538 0.9035 H 1 UNK 0.0299 12 H3 -0.5109 1.0396 -0.8598 H 1 UNK 0.0299 13 H4 -3.0025 1.1470 -0.8776 H 1 UNK 0.0263 14 H5 -3.0490 1.1273 0.8838 H 1 UNK 0.0263 15 H6 0.7094 -1.0688 0.8928 H 1 UNK 0.0724 16 H7 0.6903 -1.0817 -0.8499 H 1 UNK 0.0724 17 H8 -4.3529 -0.8840 -0.9193 H 1 UNK 0.0230 18 H9 -5.1734 0.3852 -0.0423 H 1 UNK 0.0230 19 H10 -4.3825 -0.9075 0.8276 H 1 UNK 0.0230 @BOND 1 1 3 1 2 1 7 1 3 2 3 2 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBD01263 30 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4352 1.6734 -0.6757 O.2 1 UNK -0.3435 2 O1 -0.3906 -1.6612 0.6200 O.2 1 UNK -0.3435 3 O2 2.5164 -0.1314 -0.3727 O.2 1 UNK -0.3504 4 O3 -2.5400 0.1435 0.3979 O.2 1 UNK -0.3504 5 O4 0.6157 2.9122 1.1434 O.2 1 UNK -0.3696 6 O5 -0.6016 -2.8879 -1.2036 O.2 1 UNK -0.3696 7 O6 0.6939 3.9268 -0.8406 O.2 1 UNK -0.0935 8 O7 -0.5458 -3.9252 0.7694 O.2 1 UNK -0.0935 9 O8 4.1033 -0.3373 1.1539 O.2 1 UNK -0.3696 10 O9 -4.1975 0.2784 -1.0603 O.2 1 UNK -0.3696 11 O10 4.5950 -0.8401 -0.9620 O.2 1 UNK -0.0935 12 O11 -4.6008 0.8405 1.0594 O.2 1 UNK -0.0935 13 N 0.5962 2.9553 -0.0873 N.4 1 UNK 0.1713 14 N1 -0.5237 -2.9428 0.0244 N.4 1 UNK 0.1713 15 N2 3.8578 -0.4690 -0.0457 N.4 1 UNK 0.1710 16 N3 -3.9002 0.4510 0.1223 N.4 1 UNK 0.1710 17 C 0.3318 0.6203 0.2842 C.3 1 UNK 0.2113 18 C1 -0.3766 -0.5951 -0.3315 C.3 1 UNK 0.2113 19 C2 1.7467 0.2850 0.7512 C.3 1 UNK 0.1652 20 C3 -1.8152 -0.2963 -0.7467 C.3 1 UNK 0.1652 21 H 0.5291 2.0902 1.5848 H 1 UNK 0.3323 22 H1 -0.5700 -2.0585 -1.6384 H 1 UNK 0.3323 23 H2 3.4340 -0.0422 1.7394 H 1 UNK 0.3323 24 H3 -3.5509 -0.0258 -1.6664 H 1 UNK 0.3323 25 H4 -0.2576 0.9206 1.1252 H 1 UNK 0.0838 26 H5 0.1676 -0.8626 -1.2131 H 1 UNK 0.0838 27 H6 2.1942 1.1511 1.1921 H 1 UNK 0.0765 28 H7 1.7125 -0.4994 1.4781 H 1 UNK 0.0765 29 H8 -1.8224 0.4699 -1.4935 H 1 UNK 0.0765 30 H9 -2.2689 -1.1782 -1.1483 H 1 UNK 0.0765 @BOND 1 1 13 1 2 1 17 1 3 2 14 1 4 2 18 1 5 3 15 1 6 3 19 1 7 4 16 1 8 4 20 1 9 5 13 1 10 6 14 1 11 7 13 2 12 8 14 2 13 9 15 1 14 10 16 1 15 11 15 2 16 12 16 2 17 17 18 1 18 17 19 1 19 18 20 1 20 5 21 1 21 6 22 1 22 9 23 1 23 10 24 1 24 17 25 1 25 18 26 1 26 19 27 1 27 19 28 1 28 20 29 1 29 20 30 1 @MOLECULE FDBD01264 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.1929 3.4939 0.1371 S.3 1 UNK -0.0857 2 O 3.9746 -1.8458 0.0461 O.2 1 UNK -0.2924 3 N -0.5835 0.4409 0.5752 N.pl3 1 UNK -0.2981 4 N1 -1.2609 -4.3615 -0.3832 N.4 1 UNK 0.2309 5 C -0.7614 -0.8783 1.1957 C.3 1 UNK 0.0221 6 C1 -0.9191 -1.9609 0.1286 C.3 1 UNK 0.0036 7 C2 0.7426 0.8572 0.2952 C.ar 1 UNK 0.0485 8 C3 -1.7540 1.1694 0.2438 C.ar 1 UNK 0.0479 9 C4 -1.1662 -3.3684 0.6800 C.3 1 UNK -0.0309 10 C5 1.0427 2.2128 0.0548 C.ar 1 UNK 0.0341 11 C6 -1.7013 2.5558 -0.0016 C.ar 1 UNK 0.0341 12 C7 1.8120 -0.0608 0.2083 C.ar 1 UNK -0.0288 13 C8 -3.0120 0.5422 0.1090 C.ar 1 UNK -0.0393 14 C9 3.1171 0.3480 -0.0794 C.ar 1 UNK 0.0189 15 C10 2.3585 2.6192 -0.2296 C.ar 1 UNK -0.0455 16 C11 -2.8640 3.2722 -0.3371 C.ar 1 UNK -0.0462 17 C12 3.3912 1.6898 -0.2954 C.ar 1 UNK -0.0501 18 C13 -4.1635 1.2581 -0.2297 C.ar 1 UNK -0.0599 19 C14 -2.4030 -4.0774 -1.2539 C.3 1 UNK -0.0433 20 C15 -1.3736 -5.7089 0.1780 C.3 1 UNK -0.0433 21 C16 -4.0900 2.6251 -0.4496 C.ar 1 UNK -0.0606 22 C17 4.1898 -0.6322 -0.1439 C.2 1 UNK 0.1602 23 C18 5.6171 -0.1905 -0.4484 C.3 1 UNK -0.0014 24 H -0.4081 -4.3129 -0.9407 H 1 UNK 0.2028 25 H1 -1.6365 -0.8617 1.8111 H 1 UNK 0.0470 26 H2 0.1034 -1.1003 1.7855 H 1 UNK 0.0470 27 H3 -0.0244 -1.9845 -0.4577 H 1 UNK 0.0332 28 H4 -1.7872 -1.7015 -0.4407 H 1 UNK 0.0332 29 H5 -0.3572 -3.6325 1.3286 H 1 UNK 0.0815 30 H6 -2.0971 -3.3585 1.2075 H 1 UNK 0.0815 31 H7 1.6242 -1.0639 0.3619 H 1 UNK 0.0643 32 H8 -3.0832 -0.4754 0.2653 H 1 UNK 0.0636 33 H9 2.5602 3.6183 -0.3913 H 1 UNK 0.0629 34 H10 -2.8069 4.2894 -0.5017 H 1 UNK 0.0629 35 H11 4.3543 1.9967 -0.5035 H 1 UNK 0.0625 36 H12 -5.0683 0.7694 -0.3161 H 1 UNK 0.0618 37 H13 -3.3069 -4.1246 -0.6833 H 1 UNK 0.0777 38 H14 -2.4400 -4.8011 -2.0412 H 1 UNK 0.0777 39 H15 -2.2968 -3.0989 -1.6736 H 1 UNK 0.0777 40 H16 -2.2646 -5.7767 0.7666 H 1 UNK 0.0777 41 H17 -0.5226 -5.9108 0.7944 H 1 UNK 0.0777 42 H18 -1.4160 -6.4239 -0.6169 H 1 UNK 0.0777 43 H19 -4.9387 3.1585 -0.6949 H 1 UNK 0.0618 44 H20 6.2613 -1.0448 -0.4539 H 1 UNK 0.0309 45 H21 5.9449 0.4986 0.3017 H 1 UNK 0.0309 46 H22 5.6467 0.2846 -1.4067 H 1 UNK 0.0309 @BOND 1 1 10 1 2 1 11 1 3 2 22 2 4 3 5 1 5 3 7 1 6 3 8 1 7 4 9 1 8 4 19 1 9 4 20 1 10 5 6 1 11 6 9 1 12 7 10 ar 13 7 12 ar 14 8 11 ar 15 8 13 ar 16 10 15 ar 17 11 16 ar 18 12 14 ar 19 13 18 ar 20 14 17 ar 21 14 22 1 22 15 17 ar 23 16 21 ar 24 18 21 ar 25 22 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 9 29 1 32 9 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @MOLECULE FDBD01265 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1209 2.8741 1.0584 S.3 1 UNK -0.0857 2 O -5.6040 -0.4306 -0.2925 O.2 1 UNK -0.2924 3 N 0.4471 0.0565 -0.2140 N.pl3 1 UNK -0.2929 4 N1 1.9456 -3.3388 0.2893 N.4 1 UNK 0.2340 5 C 1.7128 -1.9414 0.5823 C.3 1 UNK -0.0078 6 C1 0.6810 -1.3808 -0.4048 C.3 1 UNK 0.0599 7 C2 -0.8874 0.4756 0.0183 C.ar 1 UNK 0.0487 8 C3 1.5628 0.9222 -0.3424 C.ar 1 UNK 0.0480 9 C4 1.2973 -1.7824 2.0429 C.3 1 UNK -0.0201 10 C5 -1.1651 1.7424 0.5691 C.ar 1 UNK 0.0341 11 C6 1.5276 2.2332 0.1725 C.ar 1 UNK 0.0341 12 C7 -1.9947 -0.3324 -0.3209 C.ar 1 UNK -0.0288 13 C8 3.0105 -3.8851 1.1395 C.3 1 UNK -0.0430 14 C9 2.2898 -3.5305 -1.1248 C.3 1 UNK -0.0430 15 C10 2.7397 0.5302 -1.0173 C.ar 1 UNK -0.0393 16 C11 -3.3104 0.0856 -0.1031 C.ar 1 UNK 0.0189 17 C12 -2.4909 2.1560 0.7907 C.ar 1 UNK -0.0455 18 C13 2.6340 3.0904 0.0355 C.ar 1 UNK -0.0462 19 C14 -3.5585 1.3298 0.4562 C.ar 1 UNK -0.0501 20 C15 3.8347 1.3877 -1.1548 C.ar 1 UNK -0.0599 21 C16 3.7830 2.6681 -0.6250 C.ar 1 UNK -0.0606 22 C17 -4.4202 -0.7801 -0.4698 C.2 1 UNK 0.1602 23 C18 -4.1556 -2.1497 -1.0854 C.3 1 UNK -0.0014 24 H 1.0798 -3.8408 0.4862 H 1 UNK 0.2031 25 H1 2.6104 -1.3729 0.4556 H 1 UNK 0.0864 26 H2 1.0359 -1.5419 -1.4013 H 1 UNK 0.0524 27 H3 -0.2452 -1.8879 -0.2317 H 1 UNK 0.0524 28 H4 0.3990 -2.3360 2.2205 H 1 UNK 0.0285 29 H5 1.1262 -0.7476 2.2544 H 1 UNK 0.0285 30 H6 2.0755 -2.1522 2.6774 H 1 UNK 0.0285 31 H7 -1.8274 -1.2595 -0.7423 H 1 UNK 0.0643 32 H8 3.9255 -3.3665 0.9426 H 1 UNK 0.0777 33 H9 3.1378 -4.9261 0.9271 H 1 UNK 0.0777 34 H10 2.7444 -3.7610 2.1684 H 1 UNK 0.0777 35 H11 3.1974 -3.0083 -1.3449 H 1 UNK 0.0777 36 H12 1.5009 -3.1490 -1.7388 H 1 UNK 0.0777 37 H13 2.4220 -4.5739 -1.3214 H 1 UNK 0.0777 38 H14 2.7928 -0.4180 -1.4211 H 1 UNK 0.0636 39 H15 -2.6736 3.0829 1.2061 H 1 UNK 0.0629 40 H16 2.5930 4.0434 0.4294 H 1 UNK 0.0629 41 H17 -4.5283 1.6406 0.6231 H 1 UNK 0.0625 42 H18 4.6815 1.0680 -1.6505 H 1 UNK 0.0618 43 H19 4.5910 3.3030 -0.7200 H 1 UNK 0.0618 44 H20 -5.0871 -2.6365 -1.2862 H 1 UNK 0.0309 45 H21 -3.5830 -2.7428 -0.4032 H 1 UNK 0.0309 46 H22 -3.6110 -2.0310 -1.9988 H 1 UNK 0.0309 @BOND 1 1 10 1 2 1 11 1 3 2 22 2 4 3 6 1 5 3 7 1 6 3 8 1 7 4 5 1 8 4 13 1 9 4 14 1 10 5 6 1 11 5 9 1 12 7 10 ar 13 7 12 ar 14 8 11 ar 15 8 15 ar 16 10 17 ar 17 11 18 ar 18 12 16 ar 19 15 20 ar 20 16 19 ar 21 16 22 1 22 17 19 ar 23 18 21 ar 24 20 21 ar 25 22 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 9 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @MOLECULE FDBD01266 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0087 2.2136 -0.2737 N.4 1 UNK 0.2351 2 C 0.3561 1.4345 -1.4563 C.3 1 UNK -0.0316 3 C1 -1.3412 2.7661 -0.3987 C.3 1 UNK -0.0316 4 C2 1.7410 0.8103 -1.2925 C.3 1 UNK -0.0085 5 C3 -2.3552 1.6450 -0.6206 C.3 1 UNK -0.0085 6 C4 0.9794 3.2886 -0.0612 C.3 1 UNK -0.0348 7 C5 1.7922 -0.1027 -0.0648 C.3 1 UNK -0.0229 8 C6 -2.3341 0.6455 0.5388 C.3 1 UNK -0.0229 9 C7 0.6294 4.1090 1.1687 C.3 1 UNK -0.0245 10 C8 3.1421 -0.7554 0.0889 C.ar 1 UNK -0.0472 11 C9 -3.3557 -0.4469 0.3519 C.ar 1 UNK -0.0472 12 C10 3.3803 -1.9798 -0.5177 C.ar 1 UNK -0.0586 13 C11 -4.6366 -0.2754 0.8557 C.ar 1 UNK -0.0586 14 C12 4.1252 -0.1211 0.8341 C.ar 1 UNK -0.0586 15 C13 -2.9990 -1.6062 -0.3208 C.ar 1 UNK -0.0586 16 C14 4.6295 -2.5838 -0.3757 C.ar 1 UNK -0.0615 17 C15 -5.5822 -1.2861 0.6827 C.ar 1 UNK -0.0615 18 C16 5.3745 -0.7251 0.9760 C.ar 1 UNK -0.0615 19 C17 -3.9448 -2.6168 -0.4939 C.ar 1 UNK -0.0615 20 C18 5.6266 -1.9566 0.3710 C.ar 1 UNK -0.0617 21 C19 -5.2364 -2.4567 0.0080 C.ar 1 UNK -0.0617 22 H 0.0311 1.5921 0.5348 H 1 UNK 0.2033 23 H1 0.3569 2.0752 -2.3133 H 1 UNK 0.0814 24 H2 -0.3646 0.6538 -1.5827 H 1 UNK 0.0814 25 H3 -1.3715 3.4390 -1.2301 H 1 UNK 0.0814 26 H4 -1.5892 3.2859 0.5031 H 1 UNK 0.0814 27 H5 2.4646 1.5902 -1.1784 H 1 UNK 0.0320 28 H6 1.9543 0.2236 -2.1615 H 1 UNK 0.0320 29 H7 -2.1159 1.1320 -1.5286 H 1 UNK 0.0320 30 H8 -3.3323 2.0771 -0.6791 H 1 UNK 0.0320 31 H9 0.9842 3.9291 -0.9183 H 1 UNK 0.0812 32 H10 1.9440 2.8499 0.0871 H 1 UNK 0.0812 33 H11 1.0483 -0.8648 -0.1682 H 1 UNK 0.0315 34 H12 1.6103 0.4955 0.8035 H 1 UNK 0.0315 35 H13 -2.5458 1.1661 1.4493 H 1 UNK 0.0315 36 H14 -1.3648 0.1935 0.5719 H 1 UNK 0.0315 37 H15 -0.3340 4.5556 1.0372 H 1 UNK 0.0281 38 H16 1.3625 4.8762 1.3061 H 1 UNK 0.0281 39 H17 0.6132 3.4729 2.0290 H 1 UNK 0.0281 40 H18 2.6395 -2.4400 -1.0694 H 1 UNK 0.0620 41 H19 -4.8878 0.5925 1.3543 H 1 UNK 0.0620 42 H20 3.9340 0.7899 1.2797 H 1 UNK 0.0620 43 H21 -2.0421 -1.7201 -0.6901 H 1 UNK 0.0620 44 H22 4.8160 -3.4948 -0.8232 H 1 UNK 0.0618 45 H23 -6.5378 -1.1677 1.0540 H 1 UNK 0.0618 46 H24 6.1123 -0.2610 1.5285 H 1 UNK 0.0618 47 H25 -3.6890 -3.4829 -0.9933 H 1 UNK 0.0618 48 H26 6.5509 -2.4035 0.4760 H 1 UNK 0.0618 49 H27 -5.9361 -3.2044 -0.1199 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 2 4 1 5 3 5 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 10 12 ar 12 10 14 ar 13 11 13 ar 14 11 15 ar 15 12 16 ar 16 13 17 ar 17 14 18 ar 18 15 19 ar 19 16 20 ar 20 17 21 ar 21 18 20 ar 22 19 21 ar 23 1 22 1 24 2 23 1 25 2 24 1 26 3 25 1 27 3 26 1 28 4 27 1 29 4 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 7 33 1 35 7 34 1 36 8 35 1 37 8 36 1 38 9 37 1 39 9 38 1 40 9 39 1 41 12 40 1 42 13 41 1 43 14 42 1 44 15 43 1 45 16 44 1 46 17 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 21 49 1 @MOLECULE FDBD01267 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7218 0.0494 -0.6180 O.3 1 UNK -0.3693 2 O1 0.7435 -2.0572 0.2191 O.2 1 UNK -0.2964 3 N -3.0552 -0.1413 0.3586 N.4 1 UNK 0.2390 4 N1 3.0969 1.8472 -0.0017 N.4 1 UNK 0.2319 5 C -0.6434 -0.0789 -0.0664 C.3 1 UNK 0.0581 6 C1 -0.5766 1.3480 0.5269 C.3 1 UNK -0.0335 7 C2 -1.7972 -0.8572 0.5603 C.3 1 UNK -0.0220 8 C3 0.5864 2.1697 -0.0538 C.3 1 UNK -0.0082 9 C4 1.8918 -0.0228 0.0871 C.3 1 UNK 0.0685 10 C5 1.8229 1.3518 0.0082 C.3 1 UNK -0.0122 11 C6 0.6889 -0.8352 0.1150 C.2 1 UNK 0.1503 12 C7 3.2624 -0.3720 0.1372 C.3 1 UNK 0.0162 13 C8 -3.3393 0.0209 -1.0739 C.3 1 UNK -0.0078 14 C9 -4.1663 -0.8434 1.0159 C.3 1 UNK -0.0078 15 C10 3.9844 0.8026 0.0787 C.3 1 UNK -0.0215 16 C11 -4.6617 0.7598 -1.2588 C.3 1 UNK 0.0878 17 C12 -5.4696 -0.0852 0.7812 C.3 1 UNK 0.0878 18 C13 3.8280 -1.7337 0.2312 C.3 1 UNK -0.0471 19 C14 5.4405 1.0442 0.0928 C.3 1 UNK -0.0214 20 C15 4.0855 -2.3666 -1.1399 C.3 1 UNK -0.0648 21 H -2.9596 0.7832 0.7788 H 1 UNK 0.2035 22 H1 3.2280 2.4692 0.7960 H 1 UNK 0.2019 23 H2 3.2566 2.3690 -0.8635 H 1 UNK 0.2019 24 H3 -0.8175 0.0107 -1.1183 H 1 UNK 0.0430 25 H4 -0.4497 1.2740 1.5868 H 1 UNK 0.0276 26 H5 -1.4880 1.8491 0.2756 H 1 UNK 0.0276 27 H6 -1.8623 -1.8225 0.1032 H 1 UNK 0.0821 28 H7 -1.6189 -0.9623 1.6101 H 1 UNK 0.0821 29 H8 0.7169 3.0640 0.5190 H 1 UNK 0.0320 30 H9 0.3748 2.4351 -1.0685 H 1 UNK 0.0320 31 H10 1.4357 -0.9907 0.1004 H 1 UNK 0.0438 32 H11 0.8911 1.8752 -0.0432 H 1 UNK 0.0858 33 H12 3.6186 -1.3777 0.2180 H 1 UNK 0.0364 34 H13 -3.4035 -0.9427 -1.5345 H 1 UNK 0.0837 35 H14 -2.5525 0.5862 -1.5281 H 1 UNK 0.0837 36 H15 -3.9755 -0.9044 2.0670 H 1 UNK 0.0837 37 H16 -4.2526 -1.8283 0.6067 H 1 UNK 0.0837 38 H17 4.9772 0.4051 0.1146 H 1 UNK 0.0851 39 H18 -4.5826 1.7371 -0.8304 H 1 UNK 0.0613 40 H19 -4.8753 0.8334 -2.3047 H 1 UNK 0.0613 41 H20 -6.2764 -0.6219 1.2349 H 1 UNK 0.0613 42 H21 -5.3871 0.8896 1.2145 H 1 UNK 0.0613 43 H22 3.1410 -2.3526 0.7696 H 1 UNK 0.0267 44 H23 4.7704 -1.6568 0.7321 H 1 UNK 0.0267 45 H24 5.6279 2.0967 0.0469 H 1 UNK 0.0284 46 H25 5.8898 0.5648 -0.7517 H 1 UNK 0.0284 47 H26 5.8594 0.6463 0.9934 H 1 UNK 0.0284 48 H27 3.1604 -2.4586 -1.6697 H 1 UNK 0.0230 49 H28 4.5197 -3.3358 -1.0095 H 1 UNK 0.0230 50 H29 4.7562 -1.7475 -1.6982 H 1 UNK 0.0230 @BOND 1 1 16 1 2 1 17 1 3 2 11 2 4 3 7 1 5 3 13 1 6 3 14 1 7 4 10 1 8 4 15 1 9 5 6 1 10 5 7 1 11 5 11 1 12 6 8 1 13 8 10 1 14 9 10 1 15 9 11 1 16 9 12 1 17 12 15 1 18 12 18 1 19 13 16 1 20 14 17 1 21 15 19 1 22 18 20 1 23 3 21 1 24 4 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 20 49 1 52 20 50 1 @MOLECULE FDBD01268 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4115 -2.3994 0.1224 N.4 1 UNK 0.2364 2 C -0.4213 0.0956 -0.9099 C.3 1 UNK 0.0363 3 C1 0.8753 -0.5518 -0.4606 C.2 1 UNK -0.0096 4 C2 1.7145 0.3157 0.1302 C.2 1 UNK -0.0298 5 C3 1.2393 -1.9864 -0.6809 C.3 1 UNK -0.0088 6 C4 -0.1792 1.5211 -0.4627 C.ar 1 UNK -0.0283 7 C5 3.0733 -0.0458 0.6060 C.3 1 UNK 0.0134 8 C6 1.0833 1.6243 0.1491 C.ar 1 UNK -0.0174 9 C7 3.5042 -1.4141 0.0389 C.3 1 UNK -0.0278 10 C8 -1.6652 -0.5354 -0.3229 C.ar 1 UNK -0.0357 11 C9 -1.0006 2.6279 -0.6038 C.ar 1 UNK -0.0571 12 C10 1.5388 2.8353 0.6414 C.ar 1 UNK -0.0540 13 C11 2.8703 -3.7261 -0.2849 C.3 1 UNK -0.0428 14 C12 -2.8610 -0.5218 -1.0417 C.ar 1 UNK -0.0577 15 C13 -1.6175 -1.1310 0.9380 C.ar 1 UNK -0.0577 16 C14 -0.5460 3.8514 -0.1080 C.ar 1 UNK -0.0614 17 C15 0.7115 3.9539 0.5101 C.ar 1 UNK -0.0612 18 C16 -4.0078 -1.1029 -0.5003 C.ar 1 UNK -0.0615 19 C17 -2.7641 -1.7123 1.4794 C.ar 1 UNK -0.0615 20 C18 -3.9592 -1.6982 0.7602 C.ar 1 UNK -0.0617 21 H 2.1189 -2.4439 1.0985 H 1 UNK 0.2034 22 H1 -0.6267 -0.0092 -1.9548 H 1 UNK 0.0445 23 H2 0.4043 -2.5984 -0.4106 H 1 UNK 0.0864 24 H3 1.4929 -2.1043 -1.7137 H 1 UNK 0.0864 25 H4 3.0697 -0.0941 1.6749 H 1 UNK 0.0365 26 H5 3.7645 0.6987 0.2700 H 1 UNK 0.0365 27 H6 3.7860 -1.2929 -0.9862 H 1 UNK 0.0818 28 H7 4.3277 -1.7747 0.6192 H 1 UNK 0.0818 29 H8 -1.9219 2.5502 -1.0622 H 1 UNK 0.0621 30 H9 2.4638 2.9100 1.0929 H 1 UNK 0.0624 31 H10 3.1815 -3.6973 -1.3082 H 1 UNK 0.0778 32 H11 2.0713 -4.4292 -0.1748 H 1 UNK 0.0778 33 H12 3.6940 -4.0230 0.3302 H 1 UNK 0.0778 34 H13 -2.8971 -0.0816 -1.9744 H 1 UNK 0.0621 35 H14 -0.7334 -1.1415 1.4703 H 1 UNK 0.0621 36 H15 -1.1406 4.6902 -0.1966 H 1 UNK 0.0618 37 H16 1.0283 4.8670 0.8718 H 1 UNK 0.0618 38 H17 -4.8920 -1.0924 -1.0323 H 1 UNK 0.0618 39 H18 -2.7282 -2.1528 2.4120 H 1 UNK 0.0618 40 H19 -4.8075 -2.1283 1.1607 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 9 1 3 1 13 1 4 2 3 1 5 2 6 1 6 2 10 1 7 3 4 2 8 3 5 1 9 4 7 1 10 4 8 1 11 6 8 ar 12 6 11 ar 13 7 9 1 14 8 12 ar 15 10 14 ar 16 10 15 ar 17 11 16 ar 18 12 17 ar 19 14 18 ar 20 15 19 ar 21 16 17 ar 22 18 20 ar 23 19 20 ar 24 1 21 1 25 2 22 1 26 5 23 1 27 5 24 1 28 7 25 1 29 7 26 1 30 9 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 @MOLECULE FDBD01269 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5900 1.8984 -0.2652 N.4 1 UNK 0.2309 2 N1 -0.2150 -1.6757 1.0466 N.ar 1 UNK -0.2593 3 C 0.0079 0.4620 -0.0691 C.3 1 UNK 0.0312 4 C1 -0.5800 1.3723 1.0410 C.3 1 UNK -0.0003 5 C2 -2.1125 1.4061 1.0226 C.3 1 UNK -0.0315 6 C3 1.5331 0.4749 -0.1096 C.ar 1 UNK -0.0383 7 C4 -0.5311 -0.9627 -0.0409 C.ar 1 UNK 0.0488 8 C5 2.1661 0.2721 -1.3167 C.ar 1 UNK -0.0579 9 C6 2.2256 0.6886 1.0624 C.ar 1 UNK -0.0579 10 C7 -1.2793 -1.3934 -1.1056 C.ar 1 UNK -0.0398 11 C8 -2.1263 3.2671 -0.4970 C.3 1 UNK -0.0433 12 C9 -4.0510 1.8390 -0.3293 C.3 1 UNK -0.0433 13 C10 3.5604 0.2836 -1.3536 C.ar 1 UNK -0.0615 14 C11 3.6199 0.7000 1.0255 C.ar 1 UNK -0.0615 15 C12 -1.7562 -2.6983 -1.0490 C.ar 1 UNK -0.0586 16 C13 4.2874 0.4977 -0.1825 C.ar 1 UNK -0.0617 17 C14 -0.6958 -2.9391 1.0662 C.ar 1 UNK 0.0279 18 C15 -1.4634 -3.4925 0.0541 C.ar 1 UNK -0.0436 19 H -2.2090 1.2990 -0.9973 H 1 UNK 0.2028 20 H1 -0.3365 0.9007 -0.9823 H 1 UNK 0.0414 21 H2 -0.2132 2.3673 0.8987 H 1 UNK 0.0326 22 H3 -0.2751 0.9716 1.9851 H 1 UNK 0.0326 23 H4 -2.4898 0.4182 1.1853 H 1 UNK 0.0814 24 H5 -2.4567 2.0605 1.7960 H 1 UNK 0.0814 25 H6 1.6188 0.1147 -2.1773 H 1 UNK 0.0620 26 H7 1.7220 0.8374 1.9508 H 1 UNK 0.0620 27 H8 -1.4790 -0.7789 -1.9103 H 1 UNK 0.0636 28 H9 -2.5177 3.9099 0.2636 H 1 UNK 0.0777 29 H10 -2.4652 3.6010 -1.4554 H 1 UNK 0.0777 30 H11 -1.0569 3.2910 -0.4687 H 1 UNK 0.0777 31 H12 -4.4672 2.4635 0.4334 H 1 UNK 0.0777 32 H13 -4.3738 0.8299 -0.1796 H 1 UNK 0.0777 33 H14 -4.3801 2.1802 -1.2886 H 1 UNK 0.0777 34 H15 4.0542 0.1337 -2.2473 H 1 UNK 0.0618 35 H16 4.1577 0.8581 1.8920 H 1 UNK 0.0618 36 H17 -2.3253 -3.0759 -1.8227 H 1 UNK 0.0619 37 H18 5.3190 0.5064 -0.2098 H 1 UNK 0.0618 38 H19 -0.4777 -3.5276 1.8854 H 1 UNK 0.0829 39 H20 -1.8070 -4.4636 0.1170 H 1 UNK 0.0633 @BOND 1 1 5 1 2 1 11 1 3 1 12 1 4 2 7 ar 5 2 17 ar 6 3 4 1 7 3 6 1 8 3 7 1 9 4 5 1 10 6 8 ar 11 6 9 ar 12 7 10 ar 13 8 13 ar 14 9 14 ar 15 10 15 ar 16 13 16 ar 17 14 16 ar 18 15 18 ar 19 17 18 ar 20 1 19 1 21 3 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 @MOLECULE FDBD01270 66 69 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.6452 0.8153 -1.3277 S.3 1 UNK -0.0857 2 S1 -1.0456 3.2747 -0.1107 S.O2 1 UNK 0.0604 3 O -7.8995 -0.2439 -1.2319 O.3 1 UNK -0.3950 4 O1 -1.1708 4.4959 -0.8988 O.2 1 UNK -0.1529 5 O2 -2.0524 2.2325 -0.2792 O.2 1 UNK -0.1529 6 N -1.8692 -2.2963 0.4573 N.4 1 UNK 0.2353 7 N1 2.1739 -0.8003 -0.3549 N.pl3 1 UNK -0.2981 8 N2 -0.9578 3.6994 1.5642 N.3 1 UNK -0.1827 9 C -4.7124 -1.8796 -0.1241 C.3 1 UNK -0.0294 10 C1 -3.8948 -2.9992 -0.7771 C.3 1 UNK -0.0094 11 C2 -3.7823 -0.7358 0.2945 C.3 1 UNK -0.0094 12 C3 -2.7334 -3.4349 0.1187 C.3 1 UNK -0.0316 13 C4 -2.6243 -1.2465 1.1544 C.3 1 UNK -0.0316 14 C5 -5.8073 -1.3806 -1.0629 C.3 1 UNK -0.0265 15 C6 -0.7361 -2.7374 1.2703 C.3 1 UNK -0.0304 16 C7 0.4735 -1.8099 1.1181 C.3 1 UNK 0.0036 17 C8 -6.9101 -0.6655 -0.3033 C.3 1 UNK 0.0445 18 C9 0.9844 -1.6608 -0.3146 C.3 1 UNK 0.0221 19 C10 1.9676 0.5911 -0.5330 C.ar 1 UNK 0.0497 20 C11 3.4333 -1.4171 -0.1449 C.ar 1 UNK 0.0479 21 C12 3.0178 1.4336 -0.9478 C.ar 1 UNK 0.0342 22 C13 4.6288 -0.7735 -0.5215 C.ar 1 UNK 0.0341 23 C14 0.7215 1.2018 -0.2711 C.ar 1 UNK -0.0129 24 C15 0.5216 2.5755 -0.4337 C.ar 1 UNK 0.1073 25 C16 3.5535 -2.6783 0.4789 C.ar 1 UNK -0.0393 26 C17 2.8098 2.8144 -1.1148 C.ar 1 UNK -0.0443 27 C18 1.5661 3.3821 -0.8591 C.ar 1 UNK -0.0342 28 C19 5.8756 -1.3862 -0.3038 C.ar 1 UNK -0.0462 29 C20 4.7956 -3.2804 0.6975 C.ar 1 UNK -0.0599 30 C21 5.9576 -2.6352 0.3030 C.ar 1 UNK -0.0606 31 C22 -0.2211 4.9387 1.9200 C.3 1 UNK 0.0086 32 C23 -0.7088 2.6061 2.5379 C.3 1 UNK 0.0086 33 H -8.6115 0.2153 -0.7596 H 1 UNK 0.2094 34 H1 -1.5126 -1.9022 -0.4133 H 1 UNK 0.2033 35 H2 -5.1932 -2.2691 0.7489 H 1 UNK 0.0305 36 H3 -3.5033 -2.6471 -1.7086 H 1 UNK 0.0319 37 H4 -4.5372 -3.8411 -0.9303 H 1 UNK 0.0319 38 H5 -4.3433 -0.0183 0.8561 H 1 UNK 0.0319 39 H6 -3.3756 -0.2908 -0.5895 H 1 UNK 0.0319 40 H7 -3.1267 -3.8552 1.0207 H 1 UNK 0.0814 41 H8 -2.1494 -4.1585 -0.4107 H 1 UNK 0.0814 42 H9 -1.9671 -0.4314 1.3748 H 1 UNK 0.0814 43 H10 -3.0272 -1.6598 2.0554 H 1 UNK 0.0814 44 H11 -6.2282 -2.2167 -1.5812 H 1 UNK 0.0290 45 H12 -5.3693 -0.6869 -1.7498 H 1 UNK 0.0290 46 H13 -0.4556 -3.7241 0.9659 H 1 UNK 0.0815 47 H14 -1.0387 -2.7209 2.2965 H 1 UNK 0.0815 48 H15 1.2698 -2.1988 1.7177 H 1 UNK 0.0332 49 H16 0.1512 -0.8378 1.4279 H 1 UNK 0.0332 50 H17 -7.3466 -1.3319 0.4110 H 1 UNK 0.0557 51 H18 -6.5088 0.1812 0.2133 H 1 UNK 0.0557 52 H19 1.2365 -2.6267 -0.6999 H 1 UNK 0.0470 53 H20 0.2156 -1.2129 -0.9090 H 1 UNK 0.0470 54 H21 -0.0652 0.6161 0.0500 H 1 UNK 0.0656 55 H22 2.6985 -3.1701 0.7824 H 1 UNK 0.0636 56 H23 3.5887 3.4132 -1.4306 H 1 UNK 0.0630 57 H24 1.4218 4.3962 -0.9851 H 1 UNK 0.0637 58 H25 6.7394 -0.9039 -0.5975 H 1 UNK 0.0629 59 H26 4.8479 -4.2052 1.1525 H 1 UNK 0.0618 60 H27 6.8766 -3.0783 0.4584 H 1 UNK 0.0618 61 H28 -0.4284 5.6976 1.1947 H 1 UNK 0.0408 62 H29 0.8296 4.7372 1.9349 H 1 UNK 0.0408 63 H30 -0.5337 5.2743 2.8867 H 1 UNK 0.0408 64 H31 -1.2569 1.7353 2.2443 H 1 UNK 0.0408 65 H32 -1.0267 2.9162 3.5114 H 1 UNK 0.0408 66 H33 0.3366 2.3790 2.5596 H 1 UNK 0.0408 @BOND 1 1 21 1 2 1 22 1 3 2 4 2 4 2 5 2 5 2 8 1 6 2 24 1 7 3 17 1 8 6 12 1 9 6 13 1 10 6 15 1 11 7 18 1 12 7 19 1 13 7 20 1 14 8 31 1 15 8 32 1 16 9 10 1 17 9 11 1 18 9 14 1 19 10 12 1 20 11 13 1 21 14 17 1 22 15 16 1 23 16 18 1 24 19 21 ar 25 19 23 ar 26 20 22 ar 27 20 25 ar 28 21 26 ar 29 22 28 ar 30 23 24 ar 31 24 27 ar 32 25 29 ar 33 26 27 ar 34 28 30 ar 35 29 30 ar 36 3 33 1 37 6 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 18 53 1 57 23 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 28 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 31 62 1 66 31 63 1 67 32 64 1 68 32 65 1 69 32 66 1 @MOLECULE FDBD01271 62 65 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3508 -2.7550 -1.5997 S.3 1 UNK -0.0857 2 S1 -4.7533 1.5414 -0.1597 S.O2 1 UNK 0.0604 3 O -4.0946 2.7573 0.3052 O.2 1 UNK -0.1529 4 O1 -5.6649 1.6354 -1.2947 O.2 1 UNK -0.1529 5 N 2.9532 1.3298 -0.4797 N.4 1 UNK 0.2427 6 N1 5.7925 1.7991 -0.2037 N.4 1 UNK 0.2405 7 N2 0.0189 -0.4342 0.4352 N.pl3 1 UNK -0.2981 8 N3 -5.5912 0.8187 1.1702 N.3 1 UNK -0.1827 9 C 3.9023 0.8873 -1.5087 C.3 1 UNK 0.0094 10 C1 3.4654 2.5188 0.2121 C.3 1 UNK 0.0094 11 C2 1.6400 1.5947 -1.0643 C.3 1 UNK -0.0300 12 C3 5.2802 0.6111 -0.8973 C.3 1 UNK 0.0092 13 C4 4.8429 2.2420 0.8245 C.3 1 UNK 0.0092 14 C5 0.5935 1.9247 0.0045 C.3 1 UNK 0.0036 15 C6 0.3995 0.8384 1.0618 C.3 1 UNK 0.0221 16 C7 7.1049 1.5326 0.3821 C.3 1 UNK -0.0427 17 C8 -1.2443 -0.4943 -0.2059 C.ar 1 UNK 0.0497 18 C9 0.9133 -1.5252 0.5778 C.ar 1 UNK 0.0479 19 C10 -1.5410 -1.5146 -1.1313 C.ar 1 UNK 0.0342 20 C11 0.8302 -2.6476 -0.2698 C.ar 1 UNK 0.0341 21 C12 -2.2704 0.4342 0.0751 C.ar 1 UNK -0.0129 22 C13 -3.5199 0.3674 -0.5473 C.ar 1 UNK 0.1073 23 C14 1.8983 -1.5575 1.5891 C.ar 1 UNK -0.0393 24 C15 -2.7983 -1.5741 -1.7584 C.ar 1 UNK -0.0443 25 C16 -3.7831 -0.6360 -1.4673 C.ar 1 UNK -0.0342 26 C17 1.7142 -3.7308 -0.1188 C.ar 1 UNK -0.0462 27 C18 2.7712 -2.6388 1.7380 C.ar 1 UNK -0.0599 28 C19 2.6811 -3.7253 0.8812 C.ar 1 UNK -0.0606 29 C20 -6.2364 -0.4990 0.9411 C.3 1 UNK 0.0086 30 C21 -4.9531 0.8996 2.5087 C.3 1 UNK 0.0086 31 H 2.8479 0.5804 0.2042 H 1 UNK 0.2038 32 H1 5.8990 2.5489 -0.8870 H 1 UNK 0.2035 33 H2 3.9953 1.6516 -2.2518 H 1 UNK 0.0868 34 H3 3.5349 -0.0168 -1.9474 H 1 UNK 0.0868 35 H4 2.7841 2.7923 0.9905 H 1 UNK 0.0868 36 H5 3.5594 3.3141 -0.4975 H 1 UNK 0.0868 37 H6 1.3209 0.7280 -1.6045 H 1 UNK 0.0815 38 H7 1.7306 2.4419 -1.7116 H 1 UNK 0.0815 39 H8 5.1982 -0.1947 -0.1982 H 1 UNK 0.0868 40 H9 5.9586 0.3552 -1.6842 H 1 UNK 0.0868 41 H10 5.2110 3.1380 1.2790 H 1 UNK 0.0868 42 H11 4.7432 1.4668 1.5552 H 1 UNK 0.0868 43 H12 -0.3443 2.0852 -0.4850 H 1 UNK 0.0332 44 H13 0.9508 2.7907 0.5215 H 1 UNK 0.0332 45 H14 1.3145 0.7050 1.6002 H 1 UNK 0.0470 46 H15 -0.3820 1.1415 1.7269 H 1 UNK 0.0470 47 H16 7.0204 0.7476 1.1043 H 1 UNK 0.0778 48 H17 7.4691 2.4184 0.8592 H 1 UNK 0.0778 49 H18 7.7859 1.2367 -0.3883 H 1 UNK 0.0778 50 H19 -2.0923 1.1847 0.7607 H 1 UNK 0.0656 51 H20 1.9760 -0.7586 2.2378 H 1 UNK 0.0636 52 H21 -2.9925 -2.3222 -2.4423 H 1 UNK 0.0630 53 H22 -4.7029 -0.6864 -1.9326 H 1 UNK 0.0637 54 H23 1.6448 -4.5388 -0.7570 H 1 UNK 0.0629 55 H24 3.4827 -2.6286 2.4855 H 1 UNK 0.0618 56 H25 3.3266 -4.5239 0.9846 H 1 UNK 0.0618 57 H26 -6.6820 -0.5136 -0.0316 H 1 UNK 0.0408 58 H27 -6.9916 -0.6599 1.6818 H 1 UNK 0.0408 59 H28 -5.5005 -1.2729 1.0080 H 1 UNK 0.0408 60 H29 -4.5021 1.8621 2.6312 H 1 UNK 0.0408 61 H30 -4.2032 0.1410 2.5928 H 1 UNK 0.0408 62 H31 -5.6943 0.7540 3.2666 H 1 UNK 0.0408 @BOND 1 1 19 1 2 1 20 1 3 2 3 2 4 2 4 2 5 2 8 1 6 2 22 1 7 5 9 1 8 5 10 1 9 5 11 1 10 6 12 1 11 6 13 1 12 6 16 1 13 7 15 1 14 7 17 1 15 7 18 1 16 8 29 1 17 8 30 1 18 9 12 1 19 10 13 1 20 11 14 1 21 14 15 1 22 17 19 ar 23 17 21 ar 24 18 20 ar 25 18 23 ar 26 19 24 ar 27 20 26 ar 28 21 22 ar 29 22 25 ar 30 23 27 ar 31 24 25 ar 32 26 28 ar 33 27 28 ar 34 5 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 16 49 1 53 21 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 30 62 1 @MOLECULE FDBD01272 61 64 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.9833 3.3960 -0.9945 S.O2 1 UNK 0.0604 2 S1 4.0089 0.5440 1.6636 S.3 1 UNK -0.0882 3 O -0.6795 4.8204 -1.0788 O.2 1 UNK -0.1529 4 O1 -1.3298 2.6856 -2.2207 O.2 1 UNK -0.1529 5 N -2.7574 -1.9623 0.4535 N.4 1 UNK 0.2429 6 N1 -5.5718 -2.2600 -0.1375 N.4 1 UNK 0.2405 7 N2 -2.2497 3.1641 0.1611 N.3 1 UNK -0.1827 8 C -3.2811 -1.7290 -0.8980 C.3 1 UNK 0.0095 9 C1 -3.5845 -2.9480 1.1600 C.3 1 UNK 0.0095 10 C2 -4.7442 -1.2758 -0.8455 C.3 1 UNK 0.0092 11 C3 -5.0473 -2.4940 1.2136 C.3 1 UNK 0.0092 12 C4 -1.3627 -2.3963 0.4020 C.3 1 UNK -0.0280 13 C5 -0.4940 -1.3126 -0.2354 C.3 1 UNK 0.0065 14 C6 -6.9659 -1.8243 -0.0849 C.3 1 UNK -0.0427 15 C7 0.9406 -1.7325 -0.2775 C.2 1 UNK -0.0707 16 C8 1.9741 -0.8715 -0.2019 C.2 1 UNK -0.0123 17 C9 1.6999 0.5660 0.0663 C.ar 1 UNK -0.0020 18 C10 3.3628 -1.4024 -0.2540 C.ar 1 UNK -0.0038 19 C11 2.5772 1.2930 0.8932 C.ar 1 UNK 0.0206 20 C12 0.6129 1.2367 -0.5214 C.ar 1 UNK -0.0266 21 C13 4.3572 -0.8137 0.5502 C.ar 1 UNK 0.0205 22 C14 0.3831 2.5894 -0.2651 C.ar 1 UNK 0.1061 23 C15 2.3334 2.6506 1.1496 C.ar 1 UNK -0.0455 24 C16 3.7260 -2.4480 -1.1211 C.ar 1 UNK -0.0530 25 C17 1.2393 3.2941 0.5736 C.ar 1 UNK -0.0343 26 C18 5.6721 -1.3010 0.5062 C.ar 1 UNK -0.0474 27 C19 5.0385 -2.9208 -1.1622 C.ar 1 UNK -0.0611 28 C20 6.0093 -2.3512 -0.3457 C.ar 1 UNK -0.0607 29 C21 -2.6339 1.7674 0.4880 C.3 1 UNK 0.0086 30 C22 -2.2500 4.0362 1.3631 C.3 1 UNK 0.0086 31 H -2.7944 -1.0829 0.9690 H 1 UNK 0.2038 32 H1 -5.5361 -3.1396 -0.6527 H 1 UNK 0.2035 33 H2 -3.2152 -2.6365 -1.4610 H 1 UNK 0.0868 34 H3 -2.7006 -0.9591 -1.3620 H 1 UNK 0.0868 35 H4 -3.2165 -3.0636 2.1580 H 1 UNK 0.0868 36 H5 -3.5336 -3.8782 0.6336 H 1 UNK 0.0868 37 H6 -4.8022 -0.3372 -0.3351 H 1 UNK 0.0868 38 H7 -5.1086 -1.1795 -1.8469 H 1 UNK 0.0868 39 H8 -5.6325 -3.2524 1.6903 H 1 UNK 0.0868 40 H9 -5.1018 -1.5788 1.7653 H 1 UNK 0.0868 41 H10 -1.2928 -3.2920 -0.1791 H 1 UNK 0.0817 42 H11 -1.0175 -2.5783 1.3983 H 1 UNK 0.0817 43 H12 -0.5788 -0.4135 0.3385 H 1 UNK 0.0359 44 H13 -0.8316 -1.1505 -1.2377 H 1 UNK 0.0359 45 H14 -7.0310 -0.9010 0.4519 H 1 UNK 0.0778 46 H15 -7.5535 -2.5679 0.4119 H 1 UNK 0.0778 47 H16 -7.3339 -1.6851 -1.0800 H 1 UNK 0.0778 48 H17 1.1509 -2.7386 -0.3697 H 1 UNK 0.0580 49 H18 -0.0233 0.7222 -1.1504 H 1 UNK 0.0643 50 H19 2.9690 3.1768 1.7694 H 1 UNK 0.0629 51 H20 3.0127 -2.8714 -1.7352 H 1 UNK 0.0624 52 H21 1.0650 4.2923 0.7694 H 1 UNK 0.0637 53 H22 6.3952 -0.8785 1.1093 H 1 UNK 0.0629 54 H23 5.2886 -3.6935 -1.7989 H 1 UNK 0.0618 55 H24 6.9782 -2.7057 -0.3705 H 1 UNK 0.0618 56 H25 -2.6207 1.1759 -0.4035 H 1 UNK 0.0408 57 H26 -3.6179 1.7572 0.9082 H 1 UNK 0.0408 58 H27 -1.9400 1.3627 1.1948 H 1 UNK 0.0408 59 H28 -1.9686 5.0298 1.0829 H 1 UNK 0.0408 60 H29 -1.5519 3.6564 2.0795 H 1 UNK 0.0408 61 H30 -3.2298 4.0508 1.7929 H 1 UNK 0.0408 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 22 1 5 2 19 1 6 2 21 1 7 5 8 1 8 5 9 1 9 5 12 1 10 6 10 1 11 6 11 1 12 6 14 1 13 7 29 1 14 7 30 1 15 8 10 1 16 9 11 1 17 12 13 1 18 13 15 1 19 15 16 2 20 16 17 1 21 16 18 1 22 17 19 ar 23 17 20 ar 24 18 21 ar 25 18 24 ar 26 19 23 ar 27 20 22 ar 28 21 26 ar 29 22 25 ar 30 23 25 ar 31 24 27 ar 32 26 28 ar 33 27 28 ar 34 5 31 1 35 6 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 13 43 1 47 13 44 1 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UNK -0.0038 18 C12 3.1211 -1.6923 -0.6834 C.ar 1 UNK 0.0205 19 C13 4.6062 0.6395 -0.3989 C.ar 1 UNK 0.0205 20 C14 1.0909 -1.8003 0.6318 C.ar 1 UNK -0.0346 21 C15 3.6886 2.2782 1.1292 C.ar 1 UNK -0.0530 22 C16 3.0608 -3.0828 -0.8601 C.ar 1 UNK -0.0460 23 C17 5.8467 1.2909 -0.3265 C.ar 1 UNK -0.0474 24 C18 1.0440 -3.1840 0.4556 C.ar 1 UNK 0.0416 25 C19 4.9286 2.9149 1.1995 C.ar 1 UNK -0.0611 26 C20 2.0249 -3.8239 -0.2939 C.ar 1 UNK -0.0423 27 C21 6.0051 2.4248 0.4684 C.ar 1 UNK -0.0607 28 H -9.1054 -0.5185 1.7673 H 1 UNK 0.2096 29 H1 -2.4908 -0.0245 -1.1651 H 1 UNK 0.2038 30 H2 -5.5462 1.7671 0.1880 H 1 UNK 0.2038 31 H3 -3.2297 1.6065 1.1345 H 1 UNK 0.0868 32 H4 -2.5097 0.0036 1.1696 H 1 UNK 0.0868 33 H5 -3.0887 1.8097 -2.5028 H 1 UNK 0.0868 34 H6 -3.5846 2.6703 -1.0531 H 1 UNK 0.0868 35 H7 -4.4615 -0.9364 0.0907 H 1 UNK 0.0868 36 H8 -4.9491 -0.0508 1.5281 H 1 UNK 0.0868 37 H9 -5.5313 1.7224 -2.1599 H 1 UNK 0.0868 38 H10 -4.7970 0.1272 -2.0972 H 1 UNK 0.0868 39 H11 -1.3376 2.4221 -0.0982 H 1 UNK 0.0817 40 H12 -0.8911 1.6556 -1.6103 H 1 UNK 0.0817 41 H13 -6.6860 -0.7243 -0.7823 H 1 UNK 0.0837 42 H14 -7.3970 0.8708 -0.9662 H 1 UNK 0.0837 43 H15 -0.2468 -0.3688 -0.3899 H 1 UNK 0.0359 44 H16 -0.6736 0.4236 1.1205 H 1 UNK 0.0359 45 H17 -6.7929 -0.4824 1.6482 H 1 UNK 0.0610 46 H18 -7.4822 1.1076 1.4706 H 1 UNK 0.0610 47 H19 1.1418 2.1948 0.2416 H 1 UNK 0.0580 48 H20 0.3628 -1.3337 1.1950 H 1 UNK 0.0638 49 H21 2.8963 2.6440 1.6801 H 1 UNK 0.0624 50 H22 3.7891 -3.5606 -1.4136 H 1 UNK 0.0629 51 H23 6.6480 0.9277 -0.8659 H 1 UNK 0.0629 52 H24 5.0466 3.7499 1.7944 H 1 UNK 0.0618 53 H25 1.9860 -4.8460 -0.4308 H 1 UNK 0.0632 54 H26 6.9201 2.9000 0.5143 H 1 UNK 0.0618 @BOND 1 1 24 1 2 2 18 1 3 2 19 1 4 3 13 1 5 4 6 1 6 4 7 1 7 4 10 1 8 5 8 1 9 5 9 1 10 5 11 1 11 6 8 1 12 7 9 1 13 10 12 1 14 11 13 1 15 12 14 1 16 14 15 2 17 15 16 1 18 15 17 1 19 16 18 ar 20 16 20 ar 21 17 19 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 25 ar 27 22 26 ar 28 23 27 ar 29 24 26 ar 30 25 27 ar 31 3 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 25 52 1 56 26 53 1 57 27 54 1 @MOLECULE FDBD01274 59 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1974 0.6454 -2.6373 O.2 1 UNK -0.2747 2 N 2.9729 -0.2165 0.3701 N.4 1 UNK 0.2447 3 N1 -0.9060 -1.5082 -2.3906 N.am 1 UNK -0.3283 4 C 1.7367 0.3276 -0.2496 C.3 1 UNK -0.0283 5 C1 4.2031 0.5813 -0.0815 C.3 1 UNK -0.0248 6 C2 3.1804 -1.6833 -0.0290 C.3 1 UNK -0.0248 7 C3 0.5347 -0.4789 0.2561 C.3 1 UNK 0.0096 8 C4 2.8906 -0.1439 1.9004 C.3 1 UNK -0.0408 9 C5 -0.8579 -0.0661 -0.3674 C.3 1 UNK 0.1012 10 C6 4.0137 2.0328 0.3287 C.3 1 UNK -0.0218 11 C7 5.4387 -0.0394 0.5502 C.3 1 UNK -0.0218 12 C8 2.0279 -2.5025 0.5294 C.3 1 UNK -0.0218 13 C9 3.2630 -1.7633 -1.5448 C.3 1 UNK -0.0218 14 C10 -1.9923 -1.0000 0.1497 C.ar 1 UNK -0.0280 15 C11 -1.2786 1.3896 -0.0179 C.ar 1 UNK -0.0280 16 C12 -0.6403 -0.2413 -1.9069 C.2 1 UNK 0.2256 17 C13 -3.2429 -0.8166 -0.3605 C.ar 1 UNK -0.0573 18 C14 -0.8878 1.8899 1.1896 C.ar 1 UNK -0.0573 19 C15 -1.6614 -1.9401 1.0794 C.ar 1 UNK -0.0573 20 C16 -2.0127 2.0761 -0.9403 C.ar 1 UNK -0.0573 21 C17 -4.2588 -1.6526 0.1029 C.ar 1 UNK -0.0615 22 C18 -1.2655 3.1955 1.5034 C.ar 1 UNK -0.0615 23 C19 -2.6772 -2.7761 1.5428 C.ar 1 UNK -0.0615 24 C20 -2.3903 3.3817 -0.6267 C.ar 1 UNK -0.0615 25 C21 -3.9759 -2.6323 1.0546 C.ar 1 UNK -0.0617 26 C22 -2.0167 3.9414 0.5952 C.ar 1 UNK -0.0617 27 H -0.7940 -1.7026 -3.3492 H 1 UNK 0.1450 28 H1 -1.2073 -2.2164 -1.7766 H 1 UNK 0.1450 29 H2 1.8022 0.2460 -1.3145 H 1 UNK 0.0816 30 H3 1.6205 1.3579 0.0147 H 1 UNK 0.0816 31 H4 4.3263 0.5526 -1.1440 H 1 UNK 0.0846 32 H5 4.0903 -2.0787 0.3719 H 1 UNK 0.0846 33 H6 0.4735 -0.3533 1.3169 H 1 UNK 0.0333 34 H7 0.7074 -1.4916 -0.0430 H 1 UNK 0.0333 35 H8 2.7456 0.8724 2.2020 H 1 UNK 0.0778 36 H9 3.7999 -0.5155 2.3245 H 1 UNK 0.0778 37 H10 2.0688 -0.7380 2.2420 H 1 UNK 0.0778 38 H11 3.8878 2.0901 1.3897 H 1 UNK 0.0284 39 H12 3.1460 2.4299 -0.1554 H 1 UNK 0.0284 40 H13 4.8740 2.6001 0.0405 H 1 UNK 0.0284 41 H14 5.3410 -0.0232 1.6156 H 1 UNK 0.0284 42 H15 6.3050 0.5191 0.2629 H 1 UNK 0.0284 43 H16 5.5398 -1.0510 0.2167 H 1 UNK 0.0284 44 H17 1.1034 -2.1270 0.1432 H 1 UNK 0.0284 45 H18 2.0238 -2.4309 1.5970 H 1 UNK 0.0284 46 H19 2.1454 -3.5262 0.2410 H 1 UNK 0.0284 47 H20 2.3630 -1.3731 -1.9721 H 1 UNK 0.0284 48 H21 3.3856 -2.7839 -1.8419 H 1 UNK 0.0284 49 H22 4.0985 -1.1892 -1.8873 H 1 UNK 0.0284 50 H23 -3.4313 -0.0856 -1.0642 H 1 UNK 0.0621 51 H24 -0.3320 1.3221 1.8481 H 1 UNK 0.0621 52 H25 -0.6942 -2.0301 1.4279 H 1 UNK 0.0621 53 H26 -2.2794 1.6444 -1.8389 H 1 UNK 0.0621 54 H27 -5.2196 -1.5463 -0.2584 H 1 UNK 0.0618 55 H28 -0.9892 3.6095 2.4074 H 1 UNK 0.0618 56 H29 -2.4679 -3.5010 2.2469 H 1 UNK 0.0618 57 H30 -2.9461 3.9336 -1.2987 H 1 UNK 0.0618 58 H31 -4.7275 -3.2508 1.3976 H 1 UNK 0.0618 59 H32 -2.2961 4.9074 0.8272 H 1 UNK 0.0618 @BOND 1 1 16 2 2 2 4 1 3 2 5 1 4 2 6 1 5 2 8 1 6 3 16 am 7 4 7 1 8 5 10 1 9 5 11 1 10 6 12 1 11 6 13 1 12 7 9 1 13 9 14 1 14 9 15 1 15 9 16 1 16 14 17 ar 17 14 19 ar 18 15 18 ar 19 15 20 ar 20 17 21 ar 21 18 22 ar 22 19 23 ar 23 20 24 ar 24 21 25 ar 25 22 26 ar 26 23 25 ar 27 24 26 ar 28 3 27 1 29 3 28 1 30 4 29 1 31 4 30 1 32 5 31 1 33 6 32 1 34 7 33 1 35 7 34 1 36 8 35 1 37 8 36 1 38 8 37 1 39 10 38 1 40 10 39 1 41 10 40 1 42 11 41 1 43 11 42 1 44 11 43 1 45 12 44 1 46 12 45 1 47 12 46 1 48 13 47 1 49 13 48 1 50 13 49 1 51 17 50 1 52 18 51 1 53 19 52 1 54 20 53 1 55 21 54 1 56 22 55 1 57 23 56 1 58 24 57 1 59 25 58 1 60 26 59 1 @MOLECULE FDBD01275 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3584 -0.1102 0.1542 N.4 1 UNK 0.2452 2 C -0.2863 -0.3383 1.1224 C.3 1 UNK -0.0053 3 C1 1.0753 -0.1880 0.4974 C.ar 1 UNK -0.0029 4 C2 -2.6641 -0.3216 0.7779 C.3 1 UNK 0.0307 5 C3 -1.2688 1.2407 -0.3989 C.3 1 UNK -0.0419 6 C4 1.6947 -1.2951 -0.0655 C.ar 1 UNK -0.0535 7 C5 1.6916 1.0556 0.4925 C.ar 1 UNK -0.0535 8 C6 2.9559 -1.1560 -0.6446 C.ar 1 UNK -0.0613 9 C7 2.9528 1.1946 -0.0869 C.ar 1 UNK -0.0613 10 C8 3.5850 0.0888 -0.6554 C.ar 1 UNK -0.0617 11 C9 -3.7445 -0.1534 -0.1987 C.1 1 UNK -0.0562 12 C10 -4.6333 -0.0170 -0.9945 C.1 1 UNK -0.1140 13 H -1.2526 -0.7792 -0.6084 H 1 UNK 0.2044 14 H1 -0.3795 -1.3294 1.5147 H 1 UNK 0.0867 15 H2 -0.3781 0.3934 1.8977 H 1 UNK 0.0867 16 H3 -2.7934 0.3875 1.5687 H 1 UNK 0.0959 17 H4 -2.7021 -1.3200 1.1608 H 1 UNK 0.0959 18 H5 -1.3779 1.9566 0.3888 H 1 UNK 0.0778 19 H6 -2.0461 1.3830 -1.1203 H 1 UNK 0.0778 20 H7 -0.3169 1.3709 -0.8699 H 1 UNK 0.0778 21 H8 1.2256 -2.2143 -0.0557 H 1 UNK 0.0622 22 H9 1.2204 1.8711 0.9143 H 1 UNK 0.0622 23 H10 3.4236 -1.9742 -1.0651 H 1 UNK 0.0618 24 H11 3.4182 2.1157 -0.0950 H 1 UNK 0.0618 25 H12 4.5181 0.1917 -1.0840 H 1 UNK 0.0618 26 H13 -5.3690 0.0959 -1.6533 H 1 UNK 0.1230 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 2 3 1 5 3 6 ar 6 3 7 ar 7 4 11 1 8 6 8 ar 9 7 9 ar 10 8 10 ar 11 9 10 ar 12 11 12 3 13 1 13 1 14 2 14 1 15 2 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 12 26 1 @MOLECULE FDBD01276 62 63 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.7809 1.7403 -1.2584 S.3 1 UNK -0.1305 2 O 3.2117 0.7840 0.7567 O.3 1 UNK -0.3556 3 O1 2.2330 -1.9377 0.9435 O.3 1 UNK -0.3865 4 O2 3.8462 -2.8852 -1.1080 O.3 1 UNK -0.3865 5 O3 6.0133 -1.0303 -0.8251 O.3 1 UNK -0.3857 6 O4 -0.5153 2.3133 1.8289 O.3 1 UNK -0.3901 7 O5 -1.5821 -0.5276 1.9424 O.2 1 UNK -0.2696 8 N -3.2437 -1.9849 0.4649 N.4 1 UNK 0.2420 9 N1 -0.3025 0.0235 0.0777 N.am 1 UNK -0.3028 10 C -4.7727 -0.3016 0.0333 C.3 1 UNK 0.0048 11 C1 -2.4606 -0.9572 -0.2310 C.3 1 UNK 0.0569 12 C2 -3.4508 0.1563 -0.5801 C.3 1 UNK 0.0066 13 C3 -4.6324 -1.8173 0.0309 C.3 1 UNK -0.0283 14 C4 2.1114 0.2727 -0.0117 C.3 1 UNK 0.1091 15 C5 0.8394 0.5697 0.7763 C.3 1 UNK 0.0776 16 C6 2.2848 -1.2239 -0.2942 C.3 1 UNK 0.1115 17 C7 -5.9946 0.1914 -0.7228 C.3 1 UNK -0.0454 18 C8 3.6287 -1.4822 -0.9793 C.3 1 UNK 0.1125 19 C9 -1.4171 -0.4790 0.7263 C.2 1 UNK 0.2617 20 C10 4.7650 -0.8712 -0.1594 C.3 1 UNK 0.1188 21 C11 0.6613 2.0726 1.0611 C.3 1 UNK 0.0732 22 C12 4.5024 0.6085 0.1572 C.3 1 UNK 0.1327 23 C13 -2.7523 -3.3357 0.2292 C.3 1 UNK -0.0423 24 C14 -6.0290 1.7169 -0.7995 C.3 1 UNK -0.0555 25 C15 0.5692 2.9066 -0.2118 C.3 1 UNK -0.0371 26 C16 -7.2665 2.2110 -1.5313 C.3 1 UNK -0.0653 27 C17 4.9723 3.2672 -0.3155 C.3 1 UNK -0.0156 28 H 1.3807 -1.7729 1.3764 H 1 UNK 0.2100 29 H1 3.1273 -3.2775 -1.6278 H 1 UNK 0.2100 30 H2 6.1605 -1.9699 -1.0160 H 1 UNK 0.2100 31 H3 -0.4802 1.7922 2.6463 H 1 UNK 0.2098 32 H4 -3.1601 -1.8630 1.4741 H 1 UNK 0.2039 33 H5 -0.2864 0.0083 -0.9066 H 1 UNK 0.1493 34 H6 -4.9389 0.1013 1.0105 H 1 UNK 0.0354 35 H7 -1.9770 -1.3053 -1.1197 H 1 UNK 0.0950 36 H8 -3.1387 1.0871 -0.1546 H 1 UNK 0.0329 37 H9 -3.5261 0.3179 -1.6351 H 1 UNK 0.0329 38 H10 -5.3140 -2.2736 0.7180 H 1 UNK 0.0817 39 H11 -4.8520 -2.2734 -0.9118 H 1 UNK 0.0817 40 H12 2.0611 0.7436 -0.9712 H 1 UNK 0.0643 41 H13 0.9234 0.0964 1.7322 H 1 UNK 0.0550 42 H14 1.5007 -1.5556 -0.9423 H 1 UNK 0.0647 43 H15 -6.8754 -0.1513 -0.2211 H 1 UNK 0.0270 44 H16 -5.9496 -0.1935 -1.7201 H 1 UNK 0.0270 45 H17 3.6094 -1.0310 -1.9493 H 1 UNK 0.0647 46 H18 4.8087 -1.3982 0.7708 H 1 UNK 0.0655 47 H19 1.5337 2.3671 1.6062 H 1 UNK 0.0610 48 H20 5.2422 0.8954 0.8750 H 1 UNK 0.0740 49 H21 -2.8026 -3.5561 -0.8166 H 1 UNK 0.0778 50 H22 -3.3557 -4.0342 0.7703 H 1 UNK 0.0778 51 H23 -1.7376 -3.4090 0.5608 H 1 UNK 0.0778 52 H24 -5.1583 2.0585 -1.3193 H 1 UNK 0.0263 53 H25 -6.0532 2.1024 0.1983 H 1 UNK 0.0263 54 H26 -0.3009 2.6192 -0.7643 H 1 UNK 0.0255 55 H27 1.4415 2.7428 -0.8095 H 1 UNK 0.0255 56 H28 0.5024 3.9432 0.0450 H 1 UNK 0.0255 57 H29 -7.2618 1.8360 -2.5334 H 1 UNK 0.0230 58 H30 -7.2659 3.2808 -1.5509 H 1 UNK 0.0230 59 H31 -8.1428 1.8640 -1.0247 H 1 UNK 0.0230 60 H32 5.1502 4.0811 -0.9869 H 1 UNK 0.0341 61 H33 5.8003 3.1707 0.3553 H 1 UNK 0.0341 62 H34 4.0799 3.4550 0.2442 H 1 UNK 0.0341 @BOND 1 1 22 1 2 1 27 1 3 2 14 1 4 2 22 1 5 3 16 1 6 4 18 1 7 5 20 1 8 6 21 1 9 7 19 2 10 8 11 1 11 8 13 1 12 8 23 1 13 9 15 1 14 9 19 am 15 10 12 1 16 10 13 1 17 10 17 1 18 11 12 1 19 11 19 1 20 14 15 1 21 14 16 1 22 15 21 1 23 16 18 1 24 17 24 1 25 18 20 1 26 20 22 1 27 21 25 1 28 24 26 1 29 3 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 26 59 1 61 27 60 1 62 27 61 1 63 27 62 1 @MOLECULE FDBD01277 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.1777 -4.0708 -0.0382 Cl 1 UNK -0.0820 2 S 4.5706 -0.8165 -0.0017 S.O2 1 UNK -0.0059 3 O 5.0560 -1.3809 1.2495 O.2 1 UNK -0.1696 4 O1 5.0757 -1.3265 -1.2690 O.2 1 UNK -0.1696 5 N -3.5720 -0.1341 0.0148 N.ar 1 UNK -0.2529 6 N1 -0.9482 3.2042 -1.1997 N.ar 1 UNK -0.2595 7 C 0.0439 -1.1058 -0.0017 C.ar 1 UNK -0.0157 8 C1 -1.4000 -1.1988 -0.0018 C.ar 1 UNK 0.0095 9 C2 2.8279 -0.9279 -0.0015 C.ar 1 UNK 0.0879 10 C3 -2.2211 -0.0819 0.0142 C.ar 1 UNK 0.0802 11 C4 0.7387 -1.0447 -1.2095 C.ar 1 UNK -0.0522 12 C5 0.7409 -1.0781 1.2062 C.ar 1 UNK -0.0522 13 C6 2.1308 -0.9558 -1.2094 C.ar 1 UNK -0.0363 14 C7 2.1330 -0.9891 1.2063 C.ar 1 UNK -0.0363 15 C8 -1.6954 1.2670 0.0321 C.ar 1 UNK 0.0190 16 C9 -2.0074 -2.4504 -0.0181 C.ar 1 UNK -0.0321 17 C10 4.9010 0.9309 0.0222 C.3 1 UNK 0.0596 18 C11 -1.4356 1.9149 1.2323 C.ar 1 UNK -0.0494 19 C12 -3.3947 -2.5450 -0.0181 C.ar 1 UNK 0.0596 20 C13 -1.4383 1.9454 -1.1459 C.ar 1 UNK 0.0370 21 C14 -4.1251 -1.3677 -0.0015 C.ar 1 UNK 0.0466 22 C15 -0.9307 3.2105 1.2179 C.ar 1 UNK -0.0400 23 C16 -0.7065 3.8055 -0.0131 C.ar 1 UNK 0.0382 24 C17 -0.1660 5.1955 -0.0661 C.3 1 UNK -0.0224 25 H 0.2230 -1.0653 -2.1032 H 1 UNK 0.0624 26 H1 0.2267 -1.1234 2.0998 H 1 UNK 0.0624 27 H2 2.6450 -0.9107 -2.1030 H 1 UNK 0.0637 28 H3 2.6487 -0.9685 2.1000 H 1 UNK 0.0637 29 H4 -1.4302 -3.3058 -0.0302 H 1 UNK 0.0639 30 H5 5.9585 1.0939 0.0234 H 1 UNK 0.0468 31 H6 4.4725 1.3629 0.9024 H 1 UNK 0.0468 32 H7 4.4708 1.3871 -0.8448 H 1 UNK 0.0468 33 H8 -1.6161 1.4379 2.1295 H 1 UNK 0.0625 34 H9 -1.6322 1.4617 -2.0367 H 1 UNK 0.0836 35 H10 -5.1548 -1.4367 -0.0016 H 1 UNK 0.0844 36 H11 -0.7293 3.7130 2.0965 H 1 UNK 0.0636 37 H12 -0.0550 5.4963 -1.0869 H 1 UNK 0.0292 38 H13 0.7865 5.2266 0.4205 H 1 UNK 0.0292 39 H14 -0.8419 5.8602 0.4301 H 1 UNK 0.0292 @BOND 1 1 19 1 2 2 3 2 3 2 4 2 4 2 9 1 5 2 17 1 6 5 10 ar 7 5 21 ar 8 6 20 ar 9 6 23 ar 10 7 8 1 11 7 11 ar 12 7 12 ar 13 8 10 ar 14 8 16 ar 15 9 13 ar 16 9 14 ar 17 10 15 1 18 11 13 ar 19 12 14 ar 20 15 18 ar 21 15 20 ar 22 16 19 ar 23 18 22 ar 24 19 21 ar 25 22 23 ar 26 23 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 24 37 1 40 24 38 1 41 24 39 1 @MOLECULE FDBD01278 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1862 -1.7940 -1.0345 O.3 1 UNK -0.3865 2 O1 1.5483 -1.5607 -0.8896 O.3 1 UNK -0.3865 3 O2 -2.8512 -0.5745 0.8131 O.3 1 UNK -0.3869 4 O3 1.7111 -0.5685 1.7691 O.3 1 UNK -0.3869 5 O4 -2.8753 2.0270 -0.0841 O.3 1 UNK -0.3924 6 O5 2.7166 1.6744 -0.9156 O.3 1 UNK -0.3924 7 C -0.6183 -1.0290 0.0283 C.3 1 UNK 0.1114 8 C1 0.7399 -0.4759 -0.4352 C.3 1 UNK 0.1114 9 C2 -1.6133 0.0623 0.4716 C.3 1 UNK 0.1065 10 C3 1.4925 0.3096 0.6577 C.3 1 UNK 0.1065 11 C4 -1.9264 1.0995 -0.6047 C.3 1 UNK 0.0727 12 C5 2.8621 0.8299 0.2238 C.3 1 UNK 0.0727 13 H -0.5580 -2.4794 -1.3110 H 1 UNK 0.2100 14 H1 1.0724 -2.0528 -1.5768 H 1 UNK 0.2100 15 H2 -2.6927 -1.2434 1.4975 H 1 UNK 0.2100 16 H3 0.8607 -0.9211 2.0748 H 1 UNK 0.2100 17 H4 -3.0822 2.6915 -0.7598 H 1 UNK 0.2095 18 H5 3.5877 2.0027 -1.1881 H 1 UNK 0.2095 19 H6 -0.4360 -1.6340 0.8918 H 1 UNK 0.0647 20 H7 0.5444 0.2201 -1.2240 H 1 UNK 0.0647 21 H8 -1.1537 0.5757 1.2902 H 1 UNK 0.0643 22 H9 0.8840 1.1576 0.8934 H 1 UNK 0.0643 23 H10 -1.0303 1.6165 -0.8779 H 1 UNK 0.0584 24 H11 -2.3271 0.6160 -1.4710 H 1 UNK 0.0584 25 H12 3.3013 1.3864 1.0252 H 1 UNK 0.0584 26 H13 3.4923 0.0023 -0.0268 H 1 UNK 0.0584 @BOND 1 1 7 1 2 2 8 1 3 3 9 1 4 4 10 1 5 5 11 1 6 6 12 1 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 1 13 1 13 2 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 8 20 1 20 9 21 1 21 10 22 1 22 11 23 1 23 11 24 1 24 12 25 1 25 12 26 1 @MOLECULE FDBD01279 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2401 2.1770 1.6154 Cl 1 UNK -0.0800 2 Cl1 4.0084 -1.9308 -1.9125 Cl 1 UNK -0.0800 3 F -5.9565 -1.4432 0.4520 F 1 UNK -0.1663 4 F1 -4.8484 -3.2223 -0.1277 F 1 UNK -0.1663 5 O -2.4647 1.0995 -1.0814 O.3 1 UNK -0.4880 6 O1 -3.9173 -1.1829 -0.4446 O.3 1 UNK -0.4305 7 O2 2.0367 -1.6478 1.5656 O.2 1 UNK -0.2698 8 N 2.3308 -0.0989 -0.1722 N.am 1 UNK -0.2790 9 N1 6.4659 0.6100 -0.0970 N.ar 1 UNK -0.2602 10 C -3.6261 3.1437 -0.6984 C.3 1 UNK -0.0068 11 C1 -4.6748 3.3407 0.3522 C.3 1 UNK -0.0468 12 C2 -3.7970 4.4864 -0.0583 C.3 1 UNK -0.0468 13 C3 -2.4179 2.3354 -0.3711 C.3 1 UNK 0.0926 14 C4 -1.8532 0.0289 -0.5020 C.ar 1 UNK 0.1628 15 C5 -2.5824 -1.1163 -0.1819 C.ar 1 UNK 0.1683 16 C6 -0.4865 0.0845 -0.2289 C.ar 1 UNK -0.0042 17 C7 0.1512 -1.0051 0.3643 C.ar 1 UNK 0.0407 18 C8 -1.9449 -2.2057 0.4115 C.ar 1 UNK -0.0154 19 C9 -0.5780 -2.1503 0.6845 C.ar 1 UNK -0.0459 20 C10 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2484 21 C11 3.7268 0.1407 -0.1469 C.ar 1 UNK 0.0736 22 C12 -4.7130 -1.9880 0.4164 C.3 1 UNK 0.3894 23 C13 4.2300 1.1590 0.6413 C.ar 1 UNK 0.0816 24 C14 4.5679 -0.6472 -0.9107 C.ar 1 UNK 0.0816 25 C15 5.6021 1.3525 0.6314 C.ar 1 UNK 0.0478 26 C16 5.9249 -0.3731 -0.8509 C.ar 1 UNK 0.0478 27 H 1.8244 0.3949 -0.8570 H 1 UNK 0.1552 28 H1 -3.6234 2.7811 -1.7051 H 1 UNK 0.0334 29 H2 -4.5559 2.8945 1.3174 H 1 UNK 0.0269 30 H3 -5.7309 3.1782 0.4075 H 1 UNK 0.0269 31 H4 -4.2063 5.2993 -0.6209 H 1 UNK 0.0269 32 H5 -3.1516 5.1675 0.4559 H 1 UNK 0.0269 33 H6 -1.5394 2.8765 -0.6547 H 1 UNK 0.0699 34 H7 -2.3936 2.1410 0.6808 H 1 UNK 0.0699 35 H8 0.0529 0.9318 -0.4657 H 1 UNK 0.0663 36 H9 -2.4845 -3.0528 0.6486 H 1 UNK 0.0655 37 H10 -0.1063 -2.9565 1.1233 H 1 UNK 0.0626 38 H11 -4.2624 -2.0441 1.3853 H 1 UNK 0.1520 39 H12 5.9885 2.1101 1.2161 H 1 UNK 0.0845 40 H13 6.5618 -0.9554 -1.4168 H 1 UNK 0.0845 @BOND 1 1 23 1 2 2 24 1 3 3 22 1 4 4 22 1 5 5 13 1 6 5 14 1 7 6 15 1 8 6 22 1 9 7 20 2 10 8 20 am 11 8 21 1 12 9 25 ar 13 9 26 ar 14 10 11 1 15 10 12 1 16 10 13 1 17 11 12 1 18 14 15 ar 19 14 16 ar 20 15 18 ar 21 16 17 ar 22 17 19 ar 23 17 20 1 24 18 19 ar 25 21 23 ar 26 21 24 ar 27 23 25 ar 28 24 26 ar 29 8 27 1 30 10 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 22 38 1 41 25 39 1 42 26 40 1 @MOLECULE FDBD01280 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5217 0.3747 -0.2628 O.2 1 UNK -0.2968 2 C 0.9690 0.2807 -0.4137 C.3 1 UNK -0.0196 3 C1 -0.2122 0.5268 0.5653 C.3 1 UNK 0.0316 4 C2 0.5981 -1.2183 -0.5902 C.3 1 UNK -0.0283 5 C3 -0.0177 -0.5488 1.6588 C.3 1 UNK -0.0401 6 C4 0.5627 -1.7425 0.8680 C.3 1 UNK -0.0484 7 C5 -0.8632 -1.1910 -1.1027 C.3 1 UNK 0.0097 8 C6 -1.3692 -0.0289 -0.2712 C.2 1 UNK 0.1400 9 C7 0.9102 1.0940 -1.7214 C.3 1 UNK -0.0587 10 C8 2.3671 0.5229 0.1910 C.3 1 UNK -0.0587 11 C9 -0.4232 1.9305 1.0788 C.3 1 UNK -0.0523 12 H 1.2409 -1.7870 -1.2292 H 1 UNK 0.0310 13 H1 -0.9503 -0.8065 2.1157 H 1 UNK 0.0275 14 H2 0.6123 -0.2268 2.4615 H 1 UNK 0.0275 15 H3 1.5459 -1.9884 1.2112 H 1 UNK 0.0268 16 H4 -0.0126 -2.6379 0.9780 H 1 UNK 0.0268 17 H5 -1.3842 -2.0999 -0.8850 H 1 UNK 0.0345 18 H6 -0.9833 -1.0928 -2.1614 H 1 UNK 0.0345 19 H7 -0.0458 0.9591 -2.1827 H 1 UNK 0.0235 20 H8 1.6778 0.7565 -2.3861 H 1 UNK 0.0235 21 H9 1.0578 2.1311 -1.5034 H 1 UNK 0.0235 22 H10 2.4593 -0.0234 1.1064 H 1 UNK 0.0235 23 H11 2.4960 1.5673 0.3844 H 1 UNK 0.0235 24 H12 3.1159 0.1928 -0.4983 H 1 UNK 0.0235 25 H13 0.4301 2.2339 1.6486 H 1 UNK 0.0239 26 H14 -1.2942 1.9559 1.6998 H 1 UNK 0.0239 27 H15 -0.5551 2.5967 0.2520 H 1 UNK 0.0239 @BOND 1 1 8 2 2 2 3 1 3 2 4 1 4 2 9 1 5 2 10 1 6 3 5 1 7 3 8 1 8 3 11 1 9 4 6 1 10 4 7 1 11 5 6 1 12 7 8 1 13 4 12 1 14 5 13 1 15 5 14 1 16 6 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 9 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 11 27 1 @MOLECULE FDBD01281 99 101 0 0 0 SMALL USER_CHARGES @ATOM 1 S 2.8130 -0.5330 2.2555 S.O2 1 UNK -0.0209 2 O 3.3946 -0.7917 -0.9855 O.3 1 UNK -0.4592 3 O1 2.9680 -0.2391 3.6667 O.2 1 UNK -0.1738 4 O2 3.4521 0.3474 1.2982 O.2 1 UNK -0.1738 5 O3 2.2543 -2.7264 -1.2131 O.2 1 UNK -0.2487 6 O4 5.5590 -2.2624 -1.6391 O.2 1 UNK -0.2682 7 O5 9.4021 -0.6110 0.2516 O.2 1 UNK -0.4467 8 O6 5.6395 2.9698 0.2388 O.2 1 UNK -0.2708 9 O7 12.0662 -1.9056 -1.7419 O.2 1 UNK -0.2968 10 O8 12.1433 -0.2717 1.4092 O.3 1 UNK -0.3873 11 N 5.2323 -2.1030 0.5919 N.am 1 UNK -0.2810 12 N1 -0.2773 -2.5704 1.3085 N.4 1 UNK 0.2360 13 N2 8.1337 -1.1603 -1.5515 N.ar 1 UNK -0.2083 14 N3 7.5258 1.7534 0.0049 N.am 1 UNK -0.3083 15 C 3.3914 -2.2280 1.9803 C.3 1 UNK 0.1073 16 C1 3.8560 -2.5745 0.5424 C.3 1 UNK 0.1454 17 C2 4.6855 -2.3476 2.8102 C.3 1 UNK -0.0125 18 C3 5.7991 -1.8125 1.8923 C.3 1 UNK 0.0178 19 C4 1.0382 -0.5820 1.9371 C.3 1 UNK 0.1059 20 C5 3.0725 -2.0359 -0.6265 C.2 1 UNK 0.3300 21 C6 5.9783 -1.9663 -0.5314 C.2 1 UNK 0.2688 22 C7 0.6568 -1.5522 0.8083 C.3 1 UNK -0.0121 23 C8 2.7855 -0.3567 -2.2115 C.3 1 UNK 0.1114 24 C9 1.3965 0.2814 -1.9837 C.3 1 UNK -0.0089 25 C10 3.7521 0.6590 -2.8595 C.3 1 UNK 0.0121 26 C11 7.3885 -1.4235 -0.4735 C.ar 1 UNK 0.1637 27 C12 -0.2608 -3.7273 0.4006 C.3 1 UNK -0.0348 28 C13 -1.6321 -2.0000 1.3604 C.3 1 UNK -0.0348 29 C14 0.2847 -0.7828 -1.9501 C.3 1 UNK -0.0593 30 C15 1.3671 1.1570 -0.7164 C.3 1 UNK -0.0593 31 C16 3.0863 1.4565 -3.9977 C.3 1 UNK -0.0556 32 C17 4.3755 1.5647 -1.8369 C.2 1 UNK -0.0728 33 C18 8.1691 -1.0922 0.6322 C.ar 1 UNK 0.1245 34 C19 0.9460 -4.6280 0.7239 C.3 1 UNK -0.0245 35 C20 -2.5369 -2.8737 2.2499 C.3 1 UNK -0.0245 36 C21 9.3059 -0.6722 -1.1171 C.ar 1 UNK 0.2032 37 C22 5.5875 1.2785 -1.3545 C.2 1 UNK -0.0034 38 C23 10.4088 -0.2347 -2.0747 C.3 1 UNK 0.0824 39 C24 6.2540 2.0676 -0.3083 C.2 1 UNK 0.2368 40 C25 11.7362 -0.7411 -1.5894 C.2 1 UNK 0.1450 41 C26 12.6433 0.2454 -0.9130 C.3 1 UNK 0.0360 42 C27 12.0040 0.7317 0.4005 C.3 1 UNK 0.0805 43 C28 8.1969 2.5005 1.0520 C.3 1 UNK 0.0305 44 C29 12.6726 1.9996 0.8464 C.2 1 UNK -0.0526 45 C30 9.6745 2.2492 0.9843 C.2 1 UNK -0.0668 46 C31 12.0150 3.1057 1.2110 C.2 1 UNK -0.0522 47 C32 10.5457 3.2289 1.2374 C.2 1 UNK -0.0615 48 C33 12.8256 4.3003 1.6209 C.3 1 UNK -0.0399 49 H 11.7095 -1.0880 1.1153 H 1 UNK 0.2102 50 H1 0.0007 -2.8685 2.2435 H 1 UNK 0.2034 51 H2 7.9928 1.0280 -0.4694 H 1 UNK 0.1493 52 H3 2.5666 -2.8663 2.2192 H 1 UNK 0.0561 53 H4 3.7116 -3.6131 0.3292 H 1 UNK 0.0636 54 H5 4.8717 -3.3684 3.0714 H 1 UNK 0.0299 55 H6 4.6254 -1.8021 3.7288 H 1 UNK 0.0299 56 H7 5.9541 -0.7628 2.0300 H 1 UNK 0.0465 57 H8 6.7636 -2.2427 2.0643 H 1 UNK 0.0465 58 H9 0.7132 0.4008 1.6662 H 1 UNK 0.0553 59 H10 0.5624 -0.9282 2.8308 H 1 UNK 0.0553 60 H11 0.1920 -1.0057 0.0144 H 1 UNK 0.0830 61 H12 1.5414 -2.0358 0.4498 H 1 UNK 0.0830 62 H13 2.6197 -1.1994 -2.8497 H 1 UNK 0.0742 63 H14 1.2079 0.9234 -2.8187 H 1 UNK 0.0331 64 H15 4.5417 0.0900 -3.3042 H 1 UNK 0.0376 65 H16 -0.1872 -3.3843 -0.6103 H 1 UNK 0.0812 66 H17 -1.1634 -4.2879 0.5267 H 1 UNK 0.0812 67 H18 -2.0385 -1.9611 0.3713 H 1 UNK 0.0812 68 H19 -1.5826 -1.0132 1.7711 H 1 UNK 0.0812 69 H20 0.4467 -1.4419 -1.1229 H 1 UNK 0.0233 70 H21 0.3001 -1.3436 -2.8612 H 1 UNK 0.0233 71 H22 -0.6655 -0.3027 -1.8428 H 1 UNK 0.0233 72 H23 1.5526 0.5470 0.1429 H 1 UNK 0.0233 73 H24 0.4067 1.6197 -0.6248 H 1 UNK 0.0233 74 H25 2.1216 1.9124 -0.7872 H 1 UNK 0.0233 75 H26 2.2857 2.0446 -3.6002 H 1 UNK 0.0237 76 H27 2.7011 0.7785 -4.7304 H 1 UNK 0.0237 77 H28 3.8098 2.1001 -4.4529 H 1 UNK 0.0237 78 H29 3.8707 2.4029 -1.5090 H 1 UNK 0.0577 79 H30 7.8622 -1.1945 1.6122 H 1 UNK 0.1054 80 H31 1.8507 -4.0706 0.5988 H 1 UNK 0.0281 81 H32 0.9508 -5.4689 0.0623 H 1 UNK 0.0281 82 H33 0.8748 -4.9702 1.7352 H 1 UNK 0.0281 83 H34 -2.5896 -3.8620 1.8432 H 1 UNK 0.0281 84 H35 -3.5187 -2.4498 2.2853 H 1 UNK 0.0281 85 H36 -2.1308 -2.9162 3.2389 H 1 UNK 0.0281 86 H37 6.0835 0.4584 -1.7371 H 1 UNK 0.0666 87 H38 10.4330 0.8339 -2.1238 H 1 UNK 0.0437 88 H39 10.2119 -0.6366 -3.0466 H 1 UNK 0.0437 89 H40 12.8031 1.0820 -1.5606 H 1 UNK 0.0370 90 H41 13.5779 -0.2279 -0.6953 H 1 UNK 0.0370 91 H42 10.9633 0.9198 0.2381 H 1 UNK 0.0642 92 H43 7.8262 2.1877 2.0057 H 1 UNK 0.0506 93 H44 8.0085 3.5453 0.9186 H 1 UNK 0.0506 94 H45 13.7041 2.0190 0.8733 H 1 UNK 0.0600 95 H46 10.0214 1.3086 0.7394 H 1 UNK 0.0588 96 H47 10.1560 4.1551 1.4725 H 1 UNK 0.0618 97 H48 13.8672 4.0651 1.5525 H 1 UNK 0.0277 98 H49 12.5853 4.5654 2.6293 H 1 UNK 0.0277 99 H50 12.6023 5.1222 0.9732 H 1 UNK 0.0277 @BOND 1 1 3 2 2 1 4 2 3 15 1 1 4 1 19 1 5 20 2 1 6 2 23 1 7 20 5 2 8 21 6 2 9 7 33 ar 10 36 7 ar 11 39 8 2 12 40 9 2 13 11 16 1 14 11 18 1 15 21 11 am 16 22 12 1 17 12 27 1 18 12 28 1 19 13 26 ar 20 36 13 ar 21 39 14 am 22 14 43 1 23 16 15 1 24 17 15 1 25 16 20 1 26 18 17 1 27 19 22 1 28 26 21 1 29 23 24 1 30 23 25 1 31 24 29 1 32 24 30 1 33 25 31 1 34 25 32 1 35 26 33 ar 36 27 34 1 37 28 35 1 38 32 37 2 39 38 36 1 40 37 39 1 41 38 40 1 42 40 41 1 43 41 42 1 44 42 10 1 45 42 44 1 46 43 45 1 47 44 46 2 48 45 47 2 49 46 47 1 50 46 48 1 51 10 49 1 52 12 50 1 53 14 51 1 54 15 52 1 55 16 53 1 56 17 54 1 57 17 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 22 60 1 63 22 61 1 64 23 62 1 65 24 63 1 66 25 64 1 67 27 65 1 68 27 66 1 69 28 67 1 70 28 68 1 71 29 69 1 72 29 70 1 73 29 71 1 74 30 72 1 75 30 73 1 76 30 74 1 77 31 75 1 78 31 76 1 79 31 77 1 80 32 78 1 81 33 79 1 82 34 80 1 83 34 81 1 84 34 82 1 85 35 83 1 86 35 84 1 87 35 85 1 88 37 86 1 89 38 87 1 90 38 88 1 91 41 89 1 92 41 90 1 93 42 91 1 94 43 92 1 95 43 93 1 96 44 94 1 97 45 95 1 98 47 96 1 99 48 97 1 100 48 98 1 101 48 99 1 @MOLECULE FDBD01282 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0295 -2.3285 -0.0002 O.2 1 UNK -0.2867 2 C -1.2788 -0.3897 -0.0003 C.ar 1 UNK 0.0223 3 C1 1.3050 -0.3680 0.0000 C.ar 1 UNK 0.0223 4 C2 -0.0038 -1.0889 -0.0002 C.2 1 UNK 0.1931 5 C3 -1.3098 1.0048 0.0000 C.ar 1 UNK -0.0509 6 C4 1.2983 1.0073 -0.0004 C.ar 1 UNK -0.0509 7 C5 -2.4710 -1.1137 -0.0001 C.ar 1 UNK -0.0509 8 C6 2.4635 -1.1091 0.0004 C.ar 1 UNK -0.0509 9 C7 -2.5330 1.6754 0.0003 C.ar 1 UNK -0.0611 10 C8 2.5202 1.6802 -0.0004 C.ar 1 UNK -0.0611 11 C9 -3.6942 -0.4432 0.0001 C.ar 1 UNK -0.0611 12 C10 3.6854 -0.4363 0.0005 C.ar 1 UNK -0.0611 13 C11 -3.7251 0.9513 0.0003 C.ar 1 UNK -0.0617 14 C12 3.7138 0.9583 0.0001 C.ar 1 UNK -0.0617 15 H -0.4277 1.5405 0.0000 H 1 UNK 0.0625 16 H1 0.4085 1.5301 -0.0007 H 1 UNK 0.0625 17 H2 -2.4481 -2.1454 -0.0001 H 1 UNK 0.0625 18 H3 2.4296 -2.1405 0.0006 H 1 UNK 0.0625 19 H4 -2.5559 2.7071 0.0005 H 1 UNK 0.0618 20 H5 2.5411 2.7120 -0.0008 H 1 UNK 0.0618 21 H6 -4.5763 -0.9789 0.0001 H 1 UNK 0.0618 22 H7 4.5685 -0.9704 0.0009 H 1 UNK 0.0618 23 H8 -4.6301 1.4473 0.0004 H 1 UNK 0.0618 24 H9 4.6179 1.4560 0.0002 H 1 UNK 0.0618 @BOND 1 1 4 2 2 2 4 1 3 2 5 ar 4 2 7 ar 5 3 4 1 6 3 6 ar 7 3 8 ar 8 5 9 ar 9 6 10 ar 10 7 11 ar 11 8 12 ar 12 9 13 ar 13 10 14 ar 14 11 13 ar 15 12 14 ar 16 5 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE FDBD01283 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8816 1.2914 0.1212 O.2 1 UNK -0.2968 2 O1 -5.8518 0.0585 0.3127 O.3 1 UNK -0.5068 3 C 2.5945 0.4969 0.3628 C.3 1 UNK 0.0327 4 C1 2.0285 -0.5764 -0.5938 C.3 1 UNK -0.0069 5 C2 1.9011 1.8251 0.0551 C.3 1 UNK -0.0395 6 C3 -0.2435 0.5083 -0.5852 C.3 1 UNK 0.0058 7 C4 0.5599 -0.7643 -0.3349 C.2 1 UNK -0.0617 8 C5 3.0479 -1.7127 -0.5141 C.3 1 UNK -0.0389 9 C6 0.3699 1.7032 0.1997 C.3 1 UNK -0.0416 10 C7 4.0589 0.3974 -0.0274 C.2 1 UNK 0.1398 11 C8 4.3889 -0.9698 -0.6025 C.3 1 UNK 0.0070 12 C9 2.5026 0.1545 1.8622 C.3 1 UNK -0.0523 13 C10 -1.7373 0.3678 -0.3293 C.ar 1 UNK -0.0366 14 C11 0.0044 -1.9082 0.0883 C.2 1 UNK -0.0796 15 C12 -1.4528 -2.0644 0.3790 C.3 1 UNK -0.0088 16 C13 -2.2949 -0.8410 0.1251 C.ar 1 UNK -0.0364 17 C14 -2.5955 1.4517 -0.5894 C.ar 1 UNK -0.0543 18 C15 -3.6804 -0.9297 0.3430 C.ar 1 UNK -0.0164 19 C16 -3.9699 1.3507 -0.3718 C.ar 1 UNK -0.0199 20 C17 -4.5121 0.1610 0.0993 C.ar 1 UNK 0.1171 21 H -6.2155 -0.7445 0.6304 H 1 UNK 0.2921 22 H1 1.9589 -0.3610 -1.6396 H 1 UNK 0.0355 23 H2 2.1347 2.1164 -0.9476 H 1 UNK 0.0275 24 H3 2.2495 2.5581 0.7524 H 1 UNK 0.0275 25 H4 -0.1676 0.7068 -1.6339 H 1 UNK 0.0394 26 H5 2.9301 -2.3947 -1.3301 H 1 UNK 0.0275 27 H6 2.9504 -2.3095 0.3687 H 1 UNK 0.0275 28 H7 -0.0756 2.6070 -0.1601 H 1 UNK 0.0274 29 H8 0.1683 1.5306 1.2363 H 1 UNK 0.0274 30 H9 4.7190 -0.8910 -1.6172 H 1 UNK 0.0342 31 H10 5.1817 -1.4663 -0.0830 H 1 UNK 0.0342 32 H11 1.4824 0.2131 2.1795 H 1 UNK 0.0239 33 H12 3.0912 0.8497 2.4235 H 1 UNK 0.0239 34 H13 2.8704 -0.8371 2.0248 H 1 UNK 0.0239 35 H14 0.6178 -2.7274 0.2209 H 1 UNK 0.0575 36 H15 -1.5576 -2.3296 1.4103 H 1 UNK 0.0356 37 H16 -1.8102 -2.8146 -0.2951 H 1 UNK 0.0356 38 H17 -2.2020 2.3361 -0.9471 H 1 UNK 0.0622 39 H18 -4.0866 -1.8135 0.6877 H 1 UNK 0.0657 40 H19 -4.5834 2.1588 -0.5605 H 1 UNK 0.0654 @BOND 1 1 10 2 2 2 20 1 3 3 4 1 4 3 5 1 5 3 10 1 6 3 12 1 7 4 7 1 8 4 8 1 9 5 9 1 10 6 7 1 11 6 9 1 12 6 13 1 13 7 14 2 14 8 11 1 15 10 11 1 16 13 16 ar 17 13 17 ar 18 14 15 1 19 15 16 1 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 19 20 ar 24 2 21 1 25 4 22 1 26 5 23 1 27 5 24 1 28 6 25 1 29 8 26 1 30 8 27 1 31 9 28 1 32 9 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 @MOLECULE FDBD01284 70 73 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.7386 -0.5336 -1.3699 O.3 1 UNK -0.3875 2 O1 8.1896 -0.1153 -0.8283 O.3 1 UNK -0.3914 3 O2 4.4763 -2.0281 -1.9044 O.3 1 UNK -0.3871 4 C -0.9595 1.6211 -0.0368 C.3 1 UNK -0.0222 5 C1 -2.3718 1.1049 0.3310 C.3 1 UNK -0.0291 6 C2 -0.1306 0.8933 1.0505 C.3 1 UNK -0.0139 7 C3 -2.1489 -0.3890 0.6614 C.3 1 UNK -0.0486 8 C4 -0.6517 -0.5437 0.9867 C.3 1 UNK -0.0457 9 C5 -0.7719 3.1413 0.1425 C.3 1 UNK -0.0465 10 C6 -3.4655 1.3264 -0.7038 C.3 1 UNK -0.0223 11 C7 1.3323 1.2273 0.9388 C.2 1 UNK -0.0659 12 C8 -0.5662 1.2150 -1.4805 C.3 1 UNK -0.0587 13 C9 0.7137 3.5417 0.0900 C.3 1 UNK -0.0488 14 C10 1.6004 2.7153 1.0358 C.3 1 UNK -0.0312 15 C11 -3.6441 2.8188 -0.9926 C.3 1 UNK -0.0587 16 C12 -4.7700 0.7332 -0.2282 C.2 1 UNK -0.0824 17 C13 2.3173 0.3329 0.7781 C.2 1 UNK -0.0620 18 C14 -6.6907 -2.3108 -0.1688 C.3 1 UNK -0.0113 19 C15 -5.4278 -0.2408 -0.8754 C.2 1 UNK -0.0593 20 C16 -6.7291 -0.8275 -0.4017 C.3 1 UNK 0.0762 21 C17 -6.2050 -2.8150 1.1484 C.3 1 UNK -0.0472 22 C18 -7.6603 -2.9081 0.7944 C.3 1 UNK -0.0472 23 C19 3.7089 0.6981 0.6834 C.2 1 UNK -0.0582 24 C20 4.6960 -0.1973 0.5225 C.2 1 UNK -0.0399 25 C21 6.1353 0.2248 0.3646 C.3 1 UNK -0.0011 26 C22 4.4586 -1.6373 0.4456 C.2 1 UNK -0.0229 27 C23 6.8022 -0.4356 -0.8443 C.3 1 UNK 0.0619 28 C24 5.1526 -2.3548 -0.6894 C.3 1 UNK 0.0822 29 C25 6.6281 -1.9578 -0.8005 C.3 1 UNK 0.0037 30 C26 3.7202 -2.2995 1.3509 C.2 1 UNK -0.0928 31 H -8.5851 -0.9063 -1.0777 H 1 UNK 0.2102 32 H1 8.2994 0.8481 -0.8560 H 1 UNK 0.2098 33 H2 3.5424 -2.2801 -1.8324 H 1 UNK 0.2102 34 H3 -2.7646 1.6714 1.1494 H 1 UNK 0.0312 35 H4 -0.2506 1.2011 2.0682 H 1 UNK 0.0351 36 H5 -2.4096 -0.9969 -0.1797 H 1 UNK 0.0268 37 H6 -2.7587 -0.6995 1.4840 H 1 UNK 0.0268 38 H7 -0.5166 -1.0383 1.9259 H 1 UNK 0.0271 39 H8 -0.1338 -1.1354 0.2611 H 1 UNK 0.0271 40 H9 -1.1759 3.4312 1.0899 H 1 UNK 0.0271 41 H10 -1.2795 3.6368 -0.6586 H 1 UNK 0.0271 42 H11 -3.1715 0.8364 -1.6085 H 1 UNK 0.0343 43 H12 -0.6972 0.1601 -1.6025 H 1 UNK 0.0235 44 H13 0.4580 1.4699 -1.6562 H 1 UNK 0.0235 45 H14 -1.1880 1.7347 -2.1791 H 1 UNK 0.0235 46 H15 0.7971 4.5734 0.3613 H 1 UNK 0.0268 47 H16 1.0563 3.3578 -0.9068 H 1 UNK 0.0268 48 H17 2.6256 2.8951 0.7879 H 1 UNK 0.0310 49 H18 1.3757 3.0192 2.0368 H 1 UNK 0.0310 50 H19 -3.9385 3.3229 -0.0959 H 1 UNK 0.0235 51 H20 -4.3989 2.9497 -1.7396 H 1 UNK 0.0235 52 H21 -2.7197 3.2272 -1.3442 H 1 UNK 0.0235 53 H22 -5.1796 1.0983 0.6458 H 1 UNK 0.0573 54 H23 2.0674 -0.6667 0.7192 H 1 UNK 0.0617 55 H24 -6.4305 -2.4960 -1.1900 H 1 UNK 0.0329 56 H25 -5.0174 -0.6084 -1.7480 H 1 UNK 0.0595 57 H26 -6.9385 -0.3827 0.5487 H 1 UNK 0.0640 58 H27 -5.8794 -2.1253 1.8989 H 1 UNK 0.0269 59 H28 -5.4559 -3.5108 1.4640 H 1 UNK 0.0269 60 H29 -8.1015 -3.8609 0.5887 H 1 UNK 0.0269 61 H30 -8.5730 -2.5846 1.2496 H 1 UNK 0.0269 62 H31 3.9585 1.6977 0.7423 H 1 UNK 0.0620 63 H32 6.6737 -0.0495 1.2477 H 1 UNK 0.0338 64 H33 6.1521 1.2836 0.2113 H 1 UNK 0.0338 65 H34 6.3434 -0.0721 -1.7400 H 1 UNK 0.0597 66 H35 5.1192 -3.4076 -0.5010 H 1 UNK 0.0644 67 H36 7.1559 -2.3432 0.0467 H 1 UNK 0.0318 68 H37 7.0161 -2.3649 -1.7108 H 1 UNK 0.0318 69 H38 3.2573 -1.7840 2.1158 H 1 UNK 0.0538 70 H39 3.6156 -3.3239 1.2817 H 1 UNK 0.0538 @BOND 1 1 20 1 2 2 27 1 3 3 28 1 4 4 5 1 5 4 6 1 6 4 9 1 7 4 12 1 8 5 7 1 9 5 10 1 10 6 8 1 11 6 11 1 12 7 8 1 13 9 13 1 14 10 15 1 15 10 16 1 16 11 14 1 17 11 17 2 18 13 14 1 19 16 19 2 20 17 23 1 21 18 20 1 22 18 21 1 23 18 22 1 24 19 20 1 25 21 22 1 26 23 24 2 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 26 30 2 32 27 29 1 33 28 29 1 34 1 31 1 35 2 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 12 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 15 50 1 54 15 51 1 55 15 52 1 56 16 53 1 57 17 54 1 58 18 55 1 59 19 56 1 60 20 57 1 61 21 58 1 62 21 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 25 63 1 67 25 64 1 68 27 65 1 69 28 66 1 70 29 67 1 71 29 68 1 72 30 69 1 73 30 70 1 @MOLECULE FDBD01285 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0004 1.3572 -0.1242 O.3 1 UNK -0.3923 2 C 0.0000 0.0177 0.3601 C.3 1 UNK 0.0496 3 C1 -1.2599 -0.6878 -0.1179 C.3 1 UNK -0.0392 4 C2 1.2603 -0.6871 -0.1179 C.3 1 UNK -0.0392 5 H -0.8029 1.8103 0.1786 H 1 UNK 0.2098 6 H1 0.0000 0.0031 1.4300 H 1 UNK 0.0588 7 H2 -1.2849 -0.6873 -1.1876 H 1 UNK 0.0254 8 H3 -2.1204 -0.1757 0.2592 H 1 UNK 0.0254 9 H4 -1.2607 -1.6967 0.2384 H 1 UNK 0.0254 10 H5 1.2853 -0.6866 -1.1876 H 1 UNK 0.0254 11 H6 1.2617 -1.6960 0.2384 H 1 UNK 0.0254 12 H7 2.1205 -0.1745 0.2592 H 1 UNK 0.0254 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBD01286 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4292 2.3458 0.0002 O.3 1 UNK -0.5065 2 C -2.1355 0.0547 0.0000 C.3 1 UNK -0.0181 3 C1 -0.6457 -0.0413 0.0000 C.ar 1 UNK -0.0034 4 C2 -2.7641 -0.5675 1.2605 C.3 1 UNK -0.0585 5 C3 -2.7643 -0.5674 -1.2605 C.3 1 UNK -0.0585 6 C4 0.1430 1.1093 -0.0001 C.ar 1 UNK 0.1205 7 C5 -0.0435 -1.2995 0.0000 C.ar 1 UNK -0.0546 8 C6 2.1358 -0.2566 0.0000 C.ar 1 UNK -0.0470 9 C7 1.5336 1.0016 0.0000 C.ar 1 UNK -0.0170 10 C8 1.3473 -1.4072 0.0000 C.ar 1 UNK -0.0583 11 C9 3.6226 -0.3719 -0.0001 C.3 1 UNK -0.0396 12 H -1.3624 2.4302 0.0001 H 1 UNK 0.2921 13 H1 -2.3533 1.1023 -0.0000 H 1 UNK 0.0345 14 H2 -2.5580 -1.6173 1.2808 H 1 UNK 0.0235 15 H3 -3.8226 -0.4120 1.2451 H 1 UNK 0.0235 16 H4 -2.3484 -0.1055 2.1315 H 1 UNK 0.0235 17 H5 -2.5583 -1.6172 -1.2809 H 1 UNK 0.0235 18 H6 -2.3487 -0.1054 -2.1316 H 1 UNK 0.0235 19 H7 -3.8228 -0.4119 -1.2449 H 1 UNK 0.0235 20 H8 -0.6269 -2.1508 0.0000 H 1 UNK 0.0622 21 H9 2.1170 1.8529 0.0001 H 1 UNK 0.0657 22 H10 1.7928 -2.3381 0.0000 H 1 UNK 0.0620 23 H11 4.0562 0.6063 -0.0001 H 1 UNK 0.0278 24 H12 3.9391 -0.9023 -0.8738 H 1 UNK 0.0278 25 H13 3.9393 -0.9024 0.8735 H 1 UNK 0.0278 @BOND 1 1 6 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 ar 6 3 7 ar 7 6 9 ar 8 7 10 ar 9 8 9 ar 10 8 10 ar 11 8 11 1 12 1 12 1 13 2 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBD01287 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2524 1.4364 0.2228 O.2 1 UNK -0.2755 2 O1 7.3266 -0.0167 -1.2480 O.2 1 UNK -0.2737 3 O2 8.3998 -1.0588 1.0099 O.3 1 UNK -0.2952 4 N -3.2169 -0.6674 -0.1723 N.am 1 UNK -0.2855 5 N1 7.1866 -0.3582 1.0343 N.am 1 UNK -0.1975 6 C 1.7044 -0.2605 -0.2960 C.3 1 UNK -0.0526 7 C1 2.8927 0.6907 -0.1359 C.3 1 UNK -0.0526 8 C2 0.3741 0.4835 -0.1447 C.3 1 UNK -0.0448 9 C3 4.2232 -0.0580 -0.2561 C.3 1 UNK -0.0447 10 C4 -0.8308 -0.4488 -0.2654 C.3 1 UNK 0.0243 11 C5 5.4289 0.8618 -0.0704 C.3 1 UNK 0.0259 12 C6 -2.1709 0.2427 -0.0470 C.2 1 UNK 0.2172 13 C7 6.7464 0.1213 -0.1731 C.2 1 UNK 0.2354 14 C8 -4.6027 -0.4123 -0.0403 C.ar 1 UNK 0.0334 15 C9 -5.5206 -1.4514 -0.1936 C.ar 1 UNK -0.0405 16 C10 -5.0508 0.8778 0.2438 C.ar 1 UNK -0.0405 17 C11 -6.8865 -1.2005 -0.0632 C.ar 1 UNK -0.0600 18 C12 -6.4166 1.1287 0.3743 C.ar 1 UNK -0.0600 19 C13 -7.3345 0.0895 0.2209 C.ar 1 UNK -0.0616 20 H 8.6210 -1.3536 1.9071 H 1 UNK 0.2414 21 H1 -2.9631 -1.5965 -0.3765 H 1 UNK 0.1548 22 H2 6.6809 -0.2186 1.8674 H 1 UNK 0.1822 23 H3 1.7647 -1.0231 0.4521 H 1 UNK 0.0265 24 H4 1.7432 -0.6888 -1.2758 H 1 UNK 0.0265 25 H5 2.8399 1.1559 0.8262 H 1 UNK 0.0265 26 H6 2.8459 1.4243 -0.9134 H 1 UNK 0.0265 27 H7 0.3090 1.2301 -0.9084 H 1 UNK 0.0270 28 H8 0.3531 0.9196 0.8322 H 1 UNK 0.0270 29 H9 4.2789 -0.5057 -1.2263 H 1 UNK 0.0270 30 H10 4.2534 -0.7953 0.5187 H 1 UNK 0.0270 31 H11 -0.7299 -1.2258 0.4633 H 1 UNK 0.0358 32 H12 -0.8344 -0.8235 -1.2676 H 1 UNK 0.0358 33 H13 5.3665 1.3182 0.8954 H 1 UNK 0.0359 34 H14 5.4045 1.5909 -0.8532 H 1 UNK 0.0359 35 H15 -5.1891 -2.4059 -0.4035 H 1 UNK 0.0636 36 H16 -4.3718 1.6466 0.3574 H 1 UNK 0.0636 37 H17 -7.5656 -1.9693 -0.1769 H 1 UNK 0.0618 38 H18 -6.7481 2.0832 0.5843 H 1 UNK 0.0618 39 H19 -8.3450 0.2752 0.3176 H 1 UNK 0.0618 @BOND 1 1 12 2 2 2 13 2 3 3 5 1 4 4 12 am 5 4 14 1 6 5 13 am 7 6 7 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 14 15 ar 15 14 16 ar 16 15 17 ar 17 16 18 ar 18 17 19 ar 19 18 19 ar 20 3 20 1 21 4 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 11 34 1 35 15 35 1 36 16 36 1 37 17 37 1 38 18 38 1 39 19 39 1 @MOLECULE FDBD01288 161 164 0 0 0 SMALL USER_CHARGES @ATOM 1 S 8.0497 1.0040 1.8888 S.3 1 UNK -0.0907 2 S1 9.3396 0.1945 3.2284 S.3 1 UNK -0.0907 3 O 2.6013 2.2122 -0.7649 O.2 1 UNK -0.2738 4 O1 3.4146 -0.1353 0.9530 O.2 1 UNK -0.2735 5 O2 -2.1728 3.5520 -0.6559 O.2 1 UNK -0.2738 6 O3 4.8188 -2.2959 1.9817 O.2 1 UNK -0.2737 7 O4 5.1735 -6.2581 -0.6292 O.2 1 UNK -0.2738 8 O5 3.3462 -1.4733 -1.9293 O.2 1 UNK -0.2760 9 O6 10.0950 -7.3013 0.0488 O.2 1 UNK -0.2738 10 O7 -2.4831 7.7831 -0.5292 O.2 1 UNK -0.2743 11 O8 12.7232 -1.1820 -0.1490 O.2 1 UNK -0.2737 12 O9 13.3697 -4.1213 -1.2153 O.2 1 UNK -0.2738 13 O10 7.1397 -11.2057 -0.1070 O.2 1 UNK -0.2760 14 O11 13.3205 1.6211 1.2496 O.2 1 UNK -0.2741 15 O12 18.4951 -7.3454 -0.1016 O.3 1 UNK -0.5068 16 O13 11.9468 5.2741 -1.4623 O.2 1 UNK -0.2741 17 O14 13.4957 7.8482 -1.1689 O.2 1 UNK -0.2699 18 N 4.2790 1.9147 1.2876 N.am 1 UNK -0.2884 19 N1 0.9971 3.2817 0.4265 N.am 1 UNK -0.3025 20 N2 5.6948 -1.2883 0.1438 N.am 1 UNK -0.3017 21 N3 -1.0878 5.2363 0.4047 N.am 1 UNK -0.3052 22 N4 6.2487 -4.4313 0.1566 N.am 1 UNK -0.3020 23 N5 4.1569 8.2071 -2.0118 N.4 1 UNK 0.2185 24 N6 8.5736 -5.7467 -0.5832 N.am 1 UNK -0.3025 25 N7 11.6272 -4.6888 0.1113 N.am 1 UNK -0.3022 26 N8 12.6887 -2.5037 1.6923 N.am 1 UNK -0.3021 27 N9 11.2507 0.7742 0.9030 N.am 1 UNK -0.3019 28 N10 2.2515 -3.1925 -0.9647 N.am 1 UNK -0.3293 29 N11 -3.8617 6.0739 -1.0433 N.am 1 UNK -0.3280 30 N12 8.7776 -9.9383 0.7838 N.am 1 UNK -0.3293 31 N13 13.0865 3.4973 -0.6357 N.am 1 UNK -0.3054 32 N14 14.8640 6.1031 -0.6957 N.am 1 UNK -0.3023 33 N15 16.1813 8.8803 0.0685 N.4 1 UNK 0.2251 34 C 2.9789 2.4935 1.5573 C.3 1 UNK 0.1023 35 C1 3.3587 3.8950 2.0743 C.3 1 UNK -0.0243 36 C2 4.8480 4.1268 1.7360 C.3 1 UNK -0.0350 37 C3 5.4464 2.7694 1.3188 C.3 1 UNK 0.0156 38 C4 2.1773 2.6456 0.2950 C.2 1 UNK 0.2342 39 C5 4.3898 0.5962 1.0155 C.2 1 UNK 0.2373 40 C6 5.7623 0.0193 0.7777 C.3 1 UNK 0.1094 41 C7 0.1800 3.5199 -0.7506 C.3 1 UNK 0.0994 42 C8 6.5740 -0.0345 2.0864 C.3 1 UNK 0.0309 43 C9 0.8956 4.4702 -1.7337 C.3 1 UNK -0.0258 44 C10 1.5261 5.6571 -0.9798 C.3 1 UNK -0.0461 45 C11 -1.1359 4.1068 -0.3292 C.2 1 UNK 0.2337 46 C12 5.1856 -2.3407 0.8185 C.2 1 UNK 0.2344 47 C13 5.0433 -3.6289 0.0612 C.3 1 UNK 0.1076 48 C14 2.4617 6.4295 -1.9268 C.3 1 UNK -0.0126 49 C15 4.6344 -3.3798 -1.4052 C.3 1 UNK 0.0506 50 C16 3.1915 7.5297 -1.1346 C.3 1 UNK -0.0354 51 C17 7.4588 -6.5230 -0.0723 C.3 1 UNK 0.0999 52 C18 -2.3297 5.8573 0.8269 C.3 1 UNK 0.0879 53 C19 6.1892 -5.7280 -0.2065 C.2 1 UNK 0.2340 54 C20 10.2272 -1.0359 2.2309 C.3 1 UNK 0.0309 55 C21 7.3555 -7.8775 -0.8026 C.3 1 UNK -0.0177 56 C22 3.3531 -2.5981 -1.4569 C.2 1 UNK 0.2127 57 C23 11.5309 -0.3839 1.7343 C.3 1 UNK 0.1091 58 C24 10.9460 -5.3661 -0.9776 C.3 1 UNK 0.1034 59 C25 9.8280 -6.2224 -0.4556 C.2 1 UNK 0.2343 60 C26 13.5166 -3.5254 1.0752 C.3 1 UNK 0.1034 61 C27 -2.8978 6.6572 -0.3089 C.2 1 UNK 0.2277 62 C28 6.6788 -8.9040 0.1242 C.3 1 UNK 0.0259 63 C29 12.3686 -1.3924 1.0000 C.2 1 UNK 0.2348 64 C30 10.5109 -4.4322 -2.1279 C.3 1 UNK -0.0007 65 C31 12.8338 -4.1363 -0.1183 C.2 1 UNK 0.2343 66 C32 14.9228 -2.9783 0.7552 C.3 1 UNK -0.0007 67 C33 10.0337 -3.0738 -1.6185 C.ar 1 UNK -0.0451 68 C34 7.5529 -10.1171 0.2566 C.2 1 UNK 0.2106 69 C35 15.8803 -4.1422 0.5268 C.ar 1 UNK -0.0449 70 C36 12.2159 1.6984 0.7348 C.2 1 UNK 0.2308 71 C37 8.9955 -2.9828 -0.6871 C.ar 1 UNK -0.0585 72 C38 10.6405 -1.9098 -2.0968 C.ar 1 UNK -0.0585 73 C39 11.8739 2.8698 -0.1407 C.3 1 UNK 0.0882 74 C40 16.3091 -4.9152 1.6085 C.ar 1 UNK -0.0551 75 C41 16.3274 -4.4348 -0.7643 C.ar 1 UNK -0.0551 76 C42 8.5398 -1.7321 -0.2648 C.ar 1 UNK -0.0615 77 C43 10.1857 -0.6577 -1.6755 C.ar 1 UNK -0.0615 78 C44 17.1804 -5.9870 1.3983 C.ar 1 UNK -0.0199 79 C45 17.1985 -5.5069 -0.9744 C.ar 1 UNK -0.0199 80 C46 9.1262 -0.5687 -0.7691 C.ar 1 UNK -0.0617 81 C47 17.6258 -6.2814 0.1068 C.ar 1 UNK 0.1169 82 C48 12.9970 4.6833 -1.2673 C.2 1 UNK 0.2306 83 C49 14.2870 5.2835 -1.7461 C.3 1 UNK 0.0883 84 C50 14.3909 7.3503 -0.5052 C.2 1 UNK 0.2585 85 C51 15.0245 8.1449 0.5989 C.3 1 UNK 0.0425 86 H 18.7818 -7.8650 0.6235 H 1 UNK 0.2921 87 H1 0.6911 3.5825 1.3126 H 1 UNK 0.1495 88 H2 6.0207 -1.4057 -0.7778 H 1 UNK 0.1495 89 H3 -0.2219 5.6347 0.6510 H 1 UNK 0.1492 90 H4 7.0912 -4.0373 0.4794 H 1 UNK 0.1495 91 H5 4.6402 8.9359 -1.4868 H 1 UNK 0.1994 92 H6 3.6640 8.6262 -2.8003 H 1 UNK 0.1994 93 H7 4.8364 7.5293 -2.3571 H 1 UNK 0.1994 94 H8 8.4145 -4.8788 -1.0199 H 1 UNK 0.1495 95 H9 11.2137 -4.6343 1.0031 H 1 UNK 0.1495 96 H10 12.3624 -2.6226 2.6135 H 1 UNK 0.1495 97 H11 10.3725 0.8813 0.4711 H 1 UNK 0.1495 98 H12 1.3889 -2.7182 -0.9775 H 1 UNK 0.1449 99 H13 2.3078 -4.1018 -0.5917 H 1 UNK 0.1449 100 H14 -4.2657 6.5583 -1.7992 H 1 UNK 0.1450 101 H15 -4.1633 5.1625 -0.8250 H 1 UNK 0.1450 102 H16 9.3849 -10.7059 0.8895 H 1 UNK 0.1449 103 H17 9.0665 -9.0398 1.0639 H 1 UNK 0.1449 104 H18 13.9608 3.0622 -0.5114 H 1 UNK 0.1492 105 H19 15.5903 5.7527 -0.1309 H 1 UNK 0.1494 106 H20 16.6132 9.4210 0.8179 H 1 UNK 0.1999 107 H21 15.8731 9.5109 -0.6716 H 1 UNK 0.1999 108 H22 16.8604 8.2194 -0.3088 H 1 UNK 0.1999 109 H23 2.3881 1.9025 2.2255 H 1 UNK 0.0597 110 H24 3.2123 3.9459 3.1330 H 1 UNK 0.0288 111 H25 2.7472 4.6441 1.6163 H 1 UNK 0.0288 112 H26 5.3629 4.5044 2.5946 H 1 UNK 0.0281 113 H27 4.9476 4.8409 0.9454 H 1 UNK 0.0281 114 H28 5.9088 2.8293 0.3557 H 1 UNK 0.0465 115 H29 6.2158 2.4202 1.9753 H 1 UNK 0.0465 116 H30 6.2719 0.6725 0.1006 H 1 UNK 0.0603 117 H31 0.0147 2.5892 -1.2520 H 1 UNK 0.0594 118 H32 5.9790 0.3335 2.8960 H 1 UNK 0.0407 119 H33 6.8603 -1.0431 2.3001 H 1 UNK 0.0407 120 H34 0.1859 4.8415 -2.4432 H 1 UNK 0.0288 121 H35 1.6710 3.9285 -2.2340 H 1 UNK 0.0288 122 H36 2.0866 5.2917 -0.1448 H 1 UNK 0.0268 123 H37 0.7526 6.3099 -0.6328 H 1 UNK 0.0268 124 H38 4.2526 -4.1878 0.5166 H 1 UNK 0.0599 125 H39 1.8872 6.8754 -2.7117 H 1 UNK 0.0317 126 H40 3.1783 5.7571 -2.3501 H 1 UNK 0.0317 127 H41 4.4963 -4.3191 -1.8987 H 1 UNK 0.0381 128 H42 5.4054 -2.8220 -1.8943 H 1 UNK 0.0381 129 H43 2.4787 8.2408 -0.7724 H 1 UNK 0.0813 130 H44 3.7087 7.0900 -0.3075 H 1 UNK 0.0813 131 H45 7.6209 -6.7329 0.9643 H 1 UNK 0.0595 132 H46 -2.1412 6.5029 1.6591 H 1 UNK 0.0558 133 H47 -3.0282 5.0999 1.1155 H 1 UNK 0.0558 134 H48 9.6261 -1.3305 1.3961 H 1 UNK 0.0407 135 H49 10.4423 -1.9067 2.8143 H 1 UNK 0.0407 136 H50 8.3357 -8.2203 -1.0606 H 1 UNK 0.0292 137 H51 6.7749 -7.7612 -1.6938 H 1 UNK 0.0292 138 H52 12.0851 -0.0419 2.5833 H 1 UNK 0.0603 139 H53 11.6658 -6.0136 -1.4332 H 1 UNK 0.0598 140 H54 13.6533 -4.3208 1.7777 H 1 UNK 0.0598 141 H55 5.7344 -9.1893 -0.2900 H 1 UNK 0.0359 142 H56 6.5297 -8.4668 1.0894 H 1 UNK 0.0359 143 H57 9.7125 -4.8981 -2.6668 H 1 UNK 0.0336 144 H58 11.3608 -4.2673 -2.7567 H 1 UNK 0.0336 145 H59 15.2704 -2.3861 1.5757 H 1 UNK 0.0336 146 H60 14.8785 -2.3742 -0.1268 H 1 UNK 0.0336 147 H61 8.5648 -3.8417 -0.3107 H 1 UNK 0.0620 148 H62 11.4263 -1.9750 -2.7627 H 1 UNK 0.0620 149 H63 11.2871 2.5322 -0.9693 H 1 UNK 0.0558 150 H64 11.3203 3.5839 0.4324 H 1 UNK 0.0558 151 H65 15.9825 -4.6947 2.5623 H 1 UNK 0.0621 152 H66 16.0145 -3.8596 -1.5620 H 1 UNK 0.0621 153 H67 7.7701 -1.6673 0.4196 H 1 UNK 0.0618 154 H68 10.6322 0.2010 -2.0337 H 1 UNK 0.0618 155 H69 17.4949 -6.5609 2.1963 H 1 UNK 0.0654 156 H70 17.5261 -5.7265 -1.9281 H 1 UNK 0.0654 157 H71 8.7770 0.3559 -0.4723 H 1 UNK 0.0618 158 H72 14.9701 4.5008 -2.0025 H 1 UNK 0.0558 159 H73 14.0979 5.8909 -2.6064 H 1 UNK 0.0558 160 H74 14.3117 8.8379 0.9946 H 1 UNK 0.0911 161 H75 15.3467 7.4837 1.3760 H 1 UNK 0.0911 @BOND 1 2 1 1 2 1 42 1 3 54 2 1 4 38 3 2 5 39 4 2 6 45 5 2 7 46 6 2 8 53 7 2 9 56 8 2 10 59 9 2 11 61 10 2 12 63 11 2 13 65 12 2 14 68 13 2 15 70 14 2 16 81 15 1 17 82 16 2 18 84 17 2 19 18 34 1 20 18 37 1 21 39 18 am 22 38 19 am 23 40 20 1 24 20 46 am 25 45 21 am 26 21 52 1 27 47 22 1 28 22 53 am 29 50 23 1 30 24 51 1 31 59 24 am 32 25 58 1 33 65 25 am 34 26 60 1 35 63 26 am 36 70 27 am 37 56 28 am 38 61 29 am 39 68 30 am 40 31 73 1 41 82 31 am 42 32 83 1 43 84 32 am 44 85 33 1 45 34 35 1 46 34 38 1 47 36 35 1 48 37 36 1 49 40 39 1 50 42 40 1 51 19 41 1 52 41 43 1 53 41 45 1 54 43 44 1 55 44 48 1 56 46 47 1 57 47 49 1 58 48 50 1 59 49 56 1 60 51 53 1 61 51 55 1 62 52 61 1 63 57 54 1 64 55 62 1 65 27 57 1 66 57 63 1 67 58 59 1 68 58 64 1 69 60 65 1 70 60 66 1 71 62 68 1 72 64 67 1 73 66 69 1 74 67 71 ar 75 67 72 ar 76 69 74 ar 77 69 75 ar 78 73 70 1 79 71 76 ar 80 72 77 ar 81 74 78 ar 82 75 79 ar 83 76 80 ar 84 77 80 ar 85 78 81 ar 86 79 81 ar 87 83 82 1 88 84 85 1 89 15 86 1 90 19 87 1 91 20 88 1 92 21 89 1 93 22 90 1 94 23 91 1 95 23 92 1 96 23 93 1 97 24 94 1 98 25 95 1 99 26 96 1 100 27 97 1 101 28 98 1 102 28 99 1 103 29 100 1 104 29 101 1 105 30 102 1 106 30 103 1 107 31 104 1 108 32 105 1 109 33 106 1 110 33 107 1 111 33 108 1 112 34 109 1 113 35 110 1 114 35 111 1 115 36 112 1 116 36 113 1 117 37 114 1 118 37 115 1 119 40 116 1 120 41 117 1 121 42 118 1 122 42 119 1 123 43 120 1 124 43 121 1 125 44 122 1 126 44 123 1 127 47 124 1 128 48 125 1 129 48 126 1 130 49 127 1 131 49 128 1 132 50 129 1 133 50 130 1 134 51 131 1 135 52 132 1 136 52 133 1 137 54 134 1 138 54 135 1 139 55 136 1 140 55 137 1 141 57 138 1 142 58 139 1 143 60 140 1 144 62 141 1 145 62 142 1 146 64 143 1 147 64 144 1 148 66 145 1 149 66 146 1 150 71 147 1 151 72 148 1 152 73 149 1 153 73 150 1 154 74 151 1 155 75 152 1 156 76 153 1 157 77 154 1 158 78 155 1 159 79 156 1 160 80 157 1 161 83 158 1 162 83 159 1 163 85 160 1 164 85 161 1 @MOLECULE FDBD01289 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3172 -1.7887 -1.2959 O.3 1 UNK -0.3912 2 O1 2.3039 2.1741 -1.3901 O.3 1 UNK -0.3915 3 O2 5.8836 -1.1584 -2.1766 O.3 1 UNK -0.3918 4 O3 -7.4066 -1.1438 0.8067 O.co2 1 UNK -0.5498 5 O4 -6.4428 0.9117 0.8549 O.co2 1 UNK -0.5498 6 C -1.0854 -0.0179 0.2356 C.3 1 UNK 0.0001 7 C1 -0.0922 1.0482 -0.2834 C.3 1 UNK -0.0276 8 C2 1.2311 1.0707 0.4977 C.3 1 UNK -0.0081 9 C3 1.9101 -0.3361 0.3863 C.3 1 UNK -0.0276 10 C4 3.2789 -0.3863 1.1699 C.3 1 UNK -0.0257 11 C5 -2.2842 0.2970 -0.6975 C.3 1 UNK -0.0304 12 C6 -0.4494 -1.4136 0.0749 C.3 1 UNK 0.0614 13 C7 0.9318 -1.4897 0.7596 C.3 1 UNK -0.0226 14 C8 4.2177 0.7504 0.6441 C.3 1 UNK -0.0307 15 C9 -0.9284 2.3261 -0.3354 C.3 1 UNK -0.0490 16 C10 2.1669 2.2013 0.0274 C.3 1 UNK 0.0589 17 C11 -2.3379 1.8420 -0.7197 C.3 1 UNK -0.0491 18 C12 3.5445 2.1370 0.6925 C.3 1 UNK -0.0232 19 C13 4.0116 -1.7515 1.0102 C.3 1 UNK -0.0448 20 C14 -1.4807 0.1791 1.7249 C.3 1 UNK -0.0567 21 C15 -3.6169 -0.3370 -0.3254 C.3 1 UNK -0.0401 22 C16 4.7888 0.4569 -0.7594 C.3 1 UNK -0.0234 23 C17 3.0600 -0.2018 2.6957 C.3 1 UNK -0.0590 24 C18 4.5359 -2.0152 -0.3946 C.3 1 UNK -0.0263 25 C19 5.4764 -0.9026 -0.8366 C.3 1 UNK 0.0555 26 C20 -4.7112 0.1046 -1.3187 C.3 1 UNK -0.0451 27 C21 -3.4750 -1.8617 -0.2674 C.3 1 UNK -0.0621 28 C22 -6.0735 -0.5432 -1.0630 C.3 1 UNK -0.0130 29 C23 -6.6395 -0.1517 0.2835 C.2 1 UNK 0.0418 30 H -1.1839 -1.7418 -1.7290 H 1 UNK 0.2098 31 H1 1.4260 2.2153 -1.8006 H 1 UNK 0.2098 32 H2 6.4842 -0.4562 -2.4717 H 1 UNK 0.2098 33 H3 0.3031 0.8535 -1.2585 H 1 UNK 0.0310 34 H4 1.0222 1.2792 1.5262 H 1 UNK 0.0331 35 H5 2.1574 -0.4967 -0.6423 H 1 UNK 0.0310 36 H6 -2.1249 -0.1425 -1.6600 H 1 UNK 0.0310 37 H7 -1.1158 -2.1007 0.5530 H 1 UNK 0.0599 38 H8 0.7801 -1.4680 1.8186 H 1 UNK 0.0293 39 H9 1.3884 -2.3948 0.4172 H 1 UNK 0.0293 40 H10 5.0476 0.7719 1.3192 H 1 UNK 0.0308 41 H11 -0.5450 3.0004 -1.0725 H 1 UNK 0.0268 42 H12 -0.9179 2.8599 0.5919 H 1 UNK 0.0268 43 H13 1.7152 3.1247 0.3244 H 1 UNK 0.0596 44 H14 -3.0580 2.1983 -0.0130 H 1 UNK 0.0268 45 H15 -2.6270 2.2083 -1.6826 H 1 UNK 0.0268 46 H16 4.1862 2.8367 0.1990 H 1 UNK 0.0293 47 H17 3.3922 2.3638 1.7270 H 1 UNK 0.0293 48 H18 3.3261 -2.5325 1.2651 H 1 UNK 0.0271 49 H19 4.8635 -1.7218 1.6569 H 1 UNK 0.0271 50 H20 -1.9239 1.1447 1.8515 H 1 UNK 0.0236 51 H21 -0.6074 0.1042 2.3386 H 1 UNK 0.0236 52 H22 -2.1830 -0.5760 2.0104 H 1 UNK 0.0236 53 H23 -3.9128 -0.0030 0.6471 H 1 UNK 0.0301 54 H24 5.5011 1.2164 -1.0059 H 1 UNK 0.0293 55 H25 3.9703 0.4473 -1.4485 H 1 UNK 0.0293 56 H26 2.5568 0.7254 2.8743 H 1 UNK 0.0235 57 H27 4.0070 -0.1953 3.1937 H 1 UNK 0.0235 58 H28 2.4653 -1.0084 3.0708 H 1 UNK 0.0235 59 H29 3.7104 -2.0675 -1.0734 H 1 UNK 0.0290 60 H30 5.0744 -2.9398 -0.3925 H 1 UNK 0.0290 61 H31 6.3252 -0.8817 -0.1854 H 1 UNK 0.0593 62 H32 -4.3943 -0.1547 -2.3073 H 1 UNK 0.0271 63 H33 -4.8389 1.1596 -1.1937 H 1 UNK 0.0271 64 H34 -3.1790 -2.2291 -1.2277 H 1 UNK 0.0233 65 H35 -4.4130 -2.2970 0.0074 H 1 UNK 0.0233 66 H36 -2.7339 -2.1236 0.4586 H 1 UNK 0.0233 67 H37 -5.9624 -1.6069 -1.0957 H 1 UNK 0.0325 68 H38 -6.7499 -0.2029 -1.8190 H 1 UNK 0.0325 @BOND 1 1 12 1 2 2 16 1 3 3 25 1 4 4 29 ar 5 5 29 ar 6 6 7 1 7 6 11 1 8 6 12 1 9 6 20 1 10 7 8 1 11 7 15 1 12 8 9 1 13 8 16 1 14 9 10 1 15 9 13 1 16 10 14 1 17 10 19 1 18 10 23 1 19 11 17 1 20 11 21 1 21 12 13 1 22 14 18 1 23 14 22 1 24 15 17 1 25 16 18 1 26 19 24 1 27 21 26 1 28 21 27 1 29 22 25 1 30 24 25 1 31 26 28 1 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 11 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 27 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 28 68 1 @MOLECULE FDBD01290 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3940 1.1116 -0.0088 O.2 1 UNK -0.2704 2 N 1.7614 -1.2284 -0.0034 N.ar 1 UNK -0.2625 3 N1 -2.4052 -1.1814 0.0027 N.am 1 UNK -0.3253 4 C -0.2969 0.0397 0.0024 C.ar 1 UNK 0.0545 5 C1 0.4261 1.2273 0.0039 C.ar 1 UNK -0.0467 6 C2 0.4117 -1.1510 -0.0013 C.ar 1 UNK 0.0396 7 C3 1.8161 1.1886 0.0018 C.ar 1 UNK -0.0429 8 C4 -1.7494 0.0472 0.0045 C.2 1 UNK 0.2430 9 C5 2.4302 -0.0535 -0.0018 C.ar 1 UNK 0.0276 10 H -3.3892 -1.2142 0.0040 H 1 UNK 0.1453 11 H1 -1.8848 -2.0171 0.0001 H 1 UNK 0.1453 12 H2 -0.0669 2.1339 0.0066 H 1 UNK 0.0626 13 H3 -0.1239 -2.0332 -0.0025 H 1 UNK 0.0837 14 H4 2.3728 2.0576 0.0029 H 1 UNK 0.0633 15 H5 3.4618 -0.0836 -0.0034 H 1 UNK 0.0829 @BOND 1 1 8 2 2 2 6 ar 3 2 9 ar 4 3 8 am 5 4 5 ar 6 4 6 ar 7 4 8 1 8 5 7 ar 9 7 9 ar 10 3 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 9 15 1 @MOLECULE FDBD01291 84 87 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2813 1.9280 -1.3486 O.3 1 UNK -0.3915 2 O1 2.5983 -3.0258 0.2260 O.3 1 UNK -0.4570 3 O2 -6.2671 1.4292 -1.7484 O.3 1 UNK -0.3915 4 O3 5.0934 -0.9052 -1.5051 O.co2 1 UNK -0.5450 5 O4 5.0105 -1.4881 0.6869 O.co2 1 UNK -0.5450 6 O5 1.8775 -4.9816 -0.7702 O.2 1 UNK -0.2511 7 C -1.7251 -0.9013 -0.1012 C.3 1 UNK -0.0203 8 C1 -2.0082 0.5248 0.5269 C.3 1 UNK -0.0034 9 C2 -0.1844 -1.2595 0.1400 C.3 1 UNK -0.0160 10 C3 -3.5590 0.9120 0.6851 C.3 1 UNK -0.0232 11 C4 -4.5174 -0.1860 0.1094 C.3 1 UNK -0.0303 12 C5 0.7026 -0.1379 -0.4719 C.3 1 UNK -0.0075 13 C6 -2.6500 -1.8998 0.6475 C.3 1 UNK -0.0465 14 C7 -1.0342 1.6265 0.0201 C.3 1 UNK 0.0596 15 C8 -4.1522 -1.6063 0.5624 C.3 1 UNK -0.0489 16 C9 0.4488 1.2196 0.1811 C.3 1 UNK -0.0194 17 C10 0.3663 -2.5016 -0.6167 C.3 1 UNK -0.0052 18 C11 -3.9357 2.2585 0.0093 C.3 1 UNK -0.0447 19 C12 -6.0263 0.1565 0.3092 C.3 1 UNK -0.0145 20 C13 -2.0549 -0.9485 -1.6238 C.3 1 UNK -0.0587 21 C14 2.0670 -0.7763 -0.4835 C.2 1 UNK -0.0210 22 C15 1.8893 -2.2601 -0.7359 C.3 1 UNK 0.1255 23 C16 0.1368 -1.4868 1.6579 C.3 1 UNK -0.0584 24 C17 -3.7931 1.0713 2.2220 C.3 1 UNK -0.0589 25 C18 -5.4169 2.6342 0.1504 C.3 1 UNK -0.0261 26 C19 -6.3547 1.5261 -0.3253 C.3 1 UNK 0.0581 27 C20 -6.9526 -0.9239 -0.2697 C.3 1 UNK -0.0598 28 C21 3.2355 -0.1711 -0.2411 C.2 1 UNK -0.0218 29 C22 3.3158 1.2913 0.1374 C.3 1 UNK -0.0225 30 C23 4.5171 -0.9281 -0.2815 C.2 1 UNK 0.0678 31 C24 2.5072 -4.3845 0.0924 C.2 1 UNK 0.3045 32 C25 4.7410 1.7702 0.4452 C.3 1 UNK -0.0305 33 C26 3.3013 -5.0587 1.1699 C.3 1 UNK 0.0333 34 C27 4.7832 3.2029 0.9018 C.2 1 UNK -0.0850 35 C28 5.0188 4.3020 0.1605 C.2 1 UNK -0.0796 36 C29 5.0377 5.6636 0.8031 C.3 1 UNK -0.0440 37 C30 5.2651 4.3144 -1.3217 C.3 1 UNK -0.0440 38 H -2.2100 2.1847 -1.4606 H 1 UNK 0.2098 39 H1 -6.8593 0.7277 -2.0618 H 1 UNK 0.2098 40 H2 -1.7423 0.4438 1.5602 H 1 UNK 0.0336 41 H3 -4.3599 -0.1791 -0.9489 H 1 UNK 0.0310 42 H4 0.4942 0.1776 -1.4729 H 1 UNK 0.0353 43 H5 -2.3719 -1.8941 1.6807 H 1 UNK 0.0271 44 H6 -2.5097 -2.8448 0.1656 H 1 UNK 0.0271 45 H7 -1.2153 2.4904 0.6249 H 1 UNK 0.0596 46 H8 -4.5852 -2.2963 -0.1313 H 1 UNK 0.0268 47 H9 -4.5305 -1.7061 1.5583 H 1 UNK 0.0268 48 H10 1.0691 1.9564 -0.2849 H 1 UNK 0.0296 49 H11 0.6787 1.1515 1.2239 H 1 UNK 0.0296 50 H12 -0.0787 -2.5780 -1.5868 H 1 UNK 0.0310 51 H13 0.1446 -3.4139 -0.1034 H 1 UNK 0.0310 52 H14 -3.7041 2.1883 -1.0330 H 1 UNK 0.0271 53 H15 -3.3738 3.0220 0.5055 H 1 UNK 0.0271 54 H16 -6.2010 0.1981 1.3640 H 1 UNK 0.0326 55 H17 -1.4217 -0.2630 -2.1473 H 1 UNK 0.0235 56 H18 -3.0784 -0.6758 -1.7757 H 1 UNK 0.0235 57 H19 -1.8911 -1.9391 -1.9937 H 1 UNK 0.0235 58 H20 2.2708 -2.5540 -1.6914 H 1 UNK 0.0782 59 H21 -0.2234 -0.6554 2.2271 H 1 UNK 0.0235 60 H22 1.1949 -1.5771 1.7889 H 1 UNK 0.0235 61 H23 -0.3419 -2.3830 1.9934 H 1 UNK 0.0235 62 H24 -3.5416 0.1570 2.7177 H 1 UNK 0.0235 63 H25 -4.8214 1.3045 2.4039 H 1 UNK 0.0235 64 H26 -3.1765 1.8615 2.5967 H 1 UNK 0.0235 65 H27 -5.6038 3.5133 -0.4302 H 1 UNK 0.0290 66 H28 -5.6110 2.7975 1.1899 H 1 UNK 0.0290 67 H29 -7.3475 1.7822 -0.0193 H 1 UNK 0.0596 68 H30 -6.8034 -0.9925 -1.3270 H 1 UNK 0.0233 69 H31 -7.9713 -0.6651 -0.0693 H 1 UNK 0.0233 70 H32 -6.7282 -1.8666 0.1840 H 1 UNK 0.0233 71 H33 2.7111 1.4494 1.0059 H 1 UNK 0.0317 72 H34 2.9721 1.8526 -0.7063 H 1 UNK 0.0317 73 H35 5.3334 1.6752 -0.4407 H 1 UNK 0.0311 74 H36 5.1218 1.1648 1.2410 H 1 UNK 0.0311 75 H37 3.7556 -4.3182 1.7945 H 1 UNK 0.0342 76 H38 4.0620 -5.6659 0.7254 H 1 UNK 0.0342 77 H39 2.6532 -5.6734 1.7590 H 1 UNK 0.0342 78 H40 4.6104 3.3631 1.9065 H 1 UNK 0.0572 79 H41 4.8550 5.5652 1.8528 H 1 UNK 0.0274 80 H42 4.2773 6.2755 0.3646 H 1 UNK 0.0274 81 H43 5.9942 6.1177 0.6486 H 1 UNK 0.0274 82 H44 5.2350 3.3127 -1.6966 H 1 UNK 0.0274 83 H45 6.2263 4.7407 -1.5200 H 1 UNK 0.0274 84 H46 4.5094 4.8986 -1.8040 H 1 UNK 0.0274 @BOND 1 1 14 1 2 2 22 1 3 2 31 1 4 3 26 1 5 4 30 ar 6 5 30 ar 7 6 31 2 8 7 8 1 9 7 9 1 10 7 13 1 11 7 20 1 12 8 10 1 13 8 14 1 14 9 12 1 15 9 17 1 16 9 23 1 17 10 11 1 18 10 18 1 19 10 24 1 20 11 15 1 21 11 19 1 22 12 16 1 23 12 21 1 24 13 15 1 25 14 16 1 26 17 22 1 27 18 25 1 28 19 26 1 29 19 27 1 30 21 22 1 31 21 28 2 32 25 26 1 33 28 29 1 34 28 30 1 35 29 32 1 36 31 33 1 37 32 34 1 38 34 35 2 39 35 36 1 40 35 37 1 41 1 38 1 42 3 39 1 43 8 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 20 57 1 61 22 58 1 62 23 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 24 63 1 67 24 64 1 68 25 65 1 69 25 66 1 70 26 67 1 71 27 68 1 72 27 69 1 73 27 70 1 74 29 71 1 75 29 72 1 76 32 73 1 77 32 74 1 78 33 75 1 79 33 76 1 80 33 77 1 81 34 78 1 82 36 79 1 83 36 80 1 84 36 81 1 85 37 82 1 86 37 83 1 87 37 84 1 @MOLECULE FDBD01292 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5560 -2.7272 -0.5890 O.3 1 UNK -0.3918 2 O1 1.5638 -0.6733 1.8161 O.co2 1 UNK -0.5442 3 O2 2.3929 -2.1309 0.2884 O.co2 1 UNK -0.5442 4 N -1.1193 2.4711 0.3975 N.4 1 UNK 0.2296 5 N1 4.0305 -0.1434 -0.6597 N.4 1 UNK 0.2249 6 C 0.4783 1.2250 -0.5092 C.3 1 UNK 0.0126 7 C1 1.7746 0.8030 -1.0764 C.3 1 UNK 0.0038 8 C2 -0.6781 0.4128 -0.3414 C.3 1 UNK 0.0122 9 C3 2.7750 0.2539 -0.0269 C.3 1 UNK 0.0164 10 C4 -1.6657 1.2187 0.2292 C.3 1 UNK -0.0192 11 C5 0.1759 2.4848 -0.0459 C.3 1 UNK -0.0299 12 C6 -0.9803 -0.9348 -0.6210 C.3 1 UNK -0.0185 13 C7 -2.9454 0.7424 0.5355 C.3 1 UNK -0.0071 14 C8 -2.2563 -1.4249 -0.3202 C.3 1 UNK 0.0559 15 C9 -3.2221 -0.5975 0.2492 C.3 1 UNK -0.0218 16 C10 2.2321 -0.9798 0.6738 C.2 1 UNK 0.0894 17 H -1.7826 -3.1629 -0.9801 H 1 UNK 0.2098 18 H1 -1.1393 2.7173 1.3871 H 1 UNK 0.2016 19 H2 -1.6626 3.1465 -0.1402 H 1 UNK 0.2016 20 H3 4.4346 0.6572 -1.1455 H 1 UNK 0.2001 21 H4 3.8520 -0.8924 -1.3287 H 1 UNK 0.2001 22 H5 4.6814 -0.4724 0.0533 H 1 UNK 0.2001 23 H6 1.3977 0.8735 -0.9288 H 1 UNK 0.0359 24 H7 2.2219 1.6475 -1.5576 H 1 UNK 0.0328 25 H8 1.5687 0.0022 -1.7555 H 1 UNK 0.0328 26 H9 -0.1897 -0.4449 -0.7546 H 1 UNK 0.0361 27 H10 2.9303 1.0452 0.6764 H 1 UNK 0.0915 28 H11 -2.6731 1.2597 0.5876 H 1 UNK 0.0853 29 H12 0.8326 2.7436 0.7582 H 1 UNK 0.0817 30 H13 0.2948 3.2071 -0.8263 H 1 UNK 0.0817 31 H14 -0.2795 -1.5320 -0.0759 H 1 UNK 0.0295 32 H15 -0.9314 -0.9904 -1.6884 H 1 UNK 0.0295 33 H16 -3.6477 1.3380 -0.0094 H 1 UNK 0.0321 34 H17 -3.0141 0.8127 1.6010 H 1 UNK 0.0321 35 H18 -2.1411 -0.4072 -0.0103 H 1 UNK 0.0593 36 H19 -4.0568 -0.5992 -0.4202 H 1 UNK 0.0292 37 H20 -3.3522 -1.0235 1.2221 H 1 UNK 0.0292 @BOND 1 1 14 1 2 2 16 ar 3 3 16 ar 4 4 10 1 5 4 11 1 6 5 9 1 7 6 7 1 8 6 8 1 9 6 11 1 10 7 9 1 11 8 10 1 12 8 12 1 13 9 16 1 14 10 13 1 15 12 14 1 16 13 15 1 17 14 15 1 18 1 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 15 37 1 @MOLECULE FDBD01293 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4880 -0.6322 0.0086 O.3 1 UNK -0.4594 2 O1 2.7234 1.3199 -0.0030 O.2 1 UNK -0.2512 3 N -2.1928 -0.0171 -0.0025 N.4 1 UNK 0.2393 4 C -0.9044 -0.8267 0.0274 C.3 1 UNK 0.0042 5 C1 -2.2148 0.8556 -1.2492 C.3 1 UNK -0.0417 6 C2 -3.3853 -0.9624 -0.0238 C.3 1 UNK -0.0417 7 C3 -2.2666 0.8650 1.2355 C.3 1 UNK -0.0417 8 C4 0.2808 0.1183 0.0172 C.3 1 UNK 0.1320 9 C5 2.6437 0.0989 -0.0012 C.2 1 UNK 0.3041 10 C6 3.8280 -0.8193 -0.0089 C.3 1 UNK 0.0332 11 H -0.8619 -1.4628 -0.8319 H 1 UNK 0.0849 12 H1 -0.8778 -1.4258 0.9135 H 1 UNK 0.0849 13 H2 -2.1629 0.2355 -2.1196 H 1 UNK 0.0778 14 H3 -1.3763 1.5201 -1.2342 H 1 UNK 0.0778 15 H4 -3.1206 1.4247 -1.2702 H 1 UNK 0.0778 16 H5 -3.3333 -1.5825 -0.8942 H 1 UNK 0.0778 17 H6 -4.2912 -0.3934 -0.0448 H 1 UNK 0.0778 18 H7 -3.3698 -1.5759 0.8527 H 1 UNK 0.0778 19 H8 -1.4281 1.5296 1.2504 H 1 UNK 0.0778 20 H9 -2.2511 0.2515 2.1120 H 1 UNK 0.0778 21 H10 -3.1725 1.4341 1.2145 H 1 UNK 0.0778 22 H11 0.2379 0.7341 -0.8568 H 1 UNK 0.0752 23 H12 0.2516 0.7350 0.8911 H 1 UNK 0.0752 24 H13 3.4918 -1.8351 -0.0054 H 1 UNK 0.0342 25 H14 4.4253 -0.6383 0.8602 H 1 UNK 0.0342 26 H15 4.4126 -0.6401 -0.8870 H 1 UNK 0.0342 @BOND 1 1 8 1 2 1 9 1 3 2 9 2 4 3 4 1 5 3 5 1 6 3 6 1 7 3 7 1 8 4 8 1 9 9 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 10 24 1 24 10 25 1 25 10 26 1 @MOLECULE FDBD01294 86 91 0 0 0 SMALL USER_CHARGES @ATOM 1 C -7.9905 0.6470 1.9946 C.3 1 UNK -0.0394 2 C1 -6.9055 -0.1841 1.3166 C.ar 1 UNK -0.0451 3 C2 -7.0627 -1.5688 1.2179 C.ar 1 UNK -0.0267 4 C3 -6.0803 -2.3423 0.5953 C.ar 1 UNK 0.1362 5 C4 -4.9353 -1.7368 0.0652 C.ar 1 UNK 0.2353 6 C5 -4.7795 -0.3516 0.1728 C.ar 1 UNK 0.0151 7 C6 -5.7599 0.4252 0.7951 C.ar 1 UNK -0.0412 8 C7 -5.5659 1.9350 0.8974 C.3 1 UNK -0.0392 9 N -3.9970 -2.4957 -0.5428 N.ar 1 UNK -0.1699 10 C8 -2.7863 -1.8622 -1.1242 C.3 1 UNK 0.1813 11 C9 -1.5631 -2.1348 -0.2276 C.3 1 UNK 0.1424 12 O -1.8606 -1.7087 1.1054 O.3 1 UNK -0.3828 13 C10 -0.3435 -1.3647 -0.7755 C.3 1 UNK 0.1149 14 O1 -0.1566 -1.6928 -2.1561 O.3 1 UNK -0.3864 15 C11 0.9362 -1.7257 0.0072 C.3 1 UNK 0.1073 16 O2 0.8059 -1.3481 1.3808 O.3 1 UNK -0.3868 17 C12 2.1325 -0.9703 -0.6007 C.3 1 UNK 0.0833 18 O3 3.3501 -1.4099 0.0063 O.3 1 UNK -0.3246 19 P 4.7109 -0.6793 -0.4102 P.3 1 UNK 0.2182 20 O4 4.9024 -0.8089 -1.9934 O.3 1 UNK -0.4371 21 O5 4.6107 0.7610 -0.0411 O.2 1 UNK -0.5170 22 O6 5.9415 -1.3684 0.3511 O.3 1 UNK -0.2703 23 P1 7.3379 -0.6489 0.0323 P.3 1 UNK 0.2182 24 O7 7.6231 -0.6564 -1.5424 O.3 1 UNK -0.4371 25 O8 7.3143 0.7567 0.5267 O.2 1 UNK -0.5170 26 O9 8.5191 -1.4378 0.7678 O.3 1 UNK -0.3246 27 C13 9.8522 -0.9260 0.6917 C.3 1 UNK 0.0838 28 C14 10.8271 -1.9313 1.3326 C.3 1 UNK 0.1176 29 O10 12.1517 -1.4036 1.3942 O.3 1 UNK -0.3093 30 C15 13.0123 -2.5141 1.6611 C.3 1 UNK 0.2980 31 C16 12.3999 -3.6951 0.8816 C.3 1 UNK 0.1728 32 O11 12.2885 -4.8207 1.7548 O.3 1 UNK -0.3803 33 C17 10.9950 -3.2059 0.4834 C.3 1 UNK 0.1184 34 O12 11.0195 -2.8715 -0.9079 O.3 1 UNK -0.3862 35 N1 14.3017 -2.2519 1.2295 N.ar 1 UNK -0.1333 36 C18 15.4068 -2.3964 1.9912 C.ar 1 UNK 0.2499 37 N2 16.4548 -2.0672 1.2041 N.ar 1 UNK -0.2989 38 C19 16.0101 -1.7265 -0.0184 C.ar 1 UNK 0.1769 39 C20 14.6301 -1.8429 -0.0076 C.ar 1 UNK 0.3369 40 N3 13.8931 -1.5670 -1.0991 N.ar 1 UNK -0.1731 41 C21 14.5398 -1.1669 -2.2167 C.ar 1 UNK 0.1247 42 N4 15.8884 -1.0440 -2.2591 N.ar 1 UNK -0.2186 43 C22 16.6583 -1.3150 -1.1814 C.ar 1 UNK 0.1499 44 N5 18.0021 -1.1940 -1.2233 N.pl3 1 UNK -0.3412 45 C23 -4.1486 -3.8353 -0.6218 C.ar 1 UNK 0.3187 46 N6 -3.2085 -4.6041 -1.2090 N.am 1 UNK -0.2525 47 C24 -3.3582 -5.9427 -1.2837 C.2 1 UNK 0.3315 48 O13 -2.4844 -6.6210 -1.8134 O.2 1 UNK -0.2465 49 N7 -4.4572 -6.5443 -0.7827 N.am 1 UNK -0.2730 50 C25 -5.4271 -5.8219 -0.1866 C.2 1 UNK 0.2863 51 O14 -6.4213 -6.3866 0.2668 O.2 1 UNK -0.2651 52 C26 -5.2926 -4.4356 -0.0886 C.ar 1 UNK 0.2194 53 N8 -6.2365 -3.6780 0.5050 N.ar 1 UNK -0.2283 54 H -8.7791 0.0033 2.3243 H 1 UNK 0.0278 55 H1 -8.3799 1.3608 1.2990 H 1 UNK 0.0278 56 H2 -7.5734 1.1598 2.8360 H 1 UNK 0.0278 57 H3 -7.9057 -2.0207 1.6055 H 1 UNK 0.0644 58 H4 -3.9344 0.1002 -0.2101 H 1 UNK 0.0687 59 H5 -6.4054 2.3693 1.3990 H 1 UNK 0.0278 60 H6 -5.4828 2.3513 -0.0848 H 1 UNK 0.0278 61 H7 -4.6735 2.1433 1.4498 H 1 UNK 0.0278 62 H8 -2.9412 -0.8062 -1.1999 H 1 UNK 0.1059 63 H9 -2.6074 -2.2746 -2.0952 H 1 UNK 0.1059 64 H10 -1.3362 -3.1805 -0.2219 H 1 UNK 0.0684 65 H11 -2.0668 -0.7609 1.1034 H 1 UNK 0.2102 66 H12 -0.5282 -0.3166 -0.6642 H 1 UNK 0.0648 67 H13 0.0097 -2.6445 -2.2426 H 1 UNK 0.2100 68 H14 1.0898 -2.7828 -0.0550 H 1 UNK 0.0643 69 H15 0.6665 -0.3901 1.4409 H 1 UNK 0.2100 70 H16 2.0114 0.0793 -0.4316 H 1 UNK 0.0591 71 H17 2.1738 -1.1670 -1.6517 H 1 UNK 0.0591 72 H18 9.9065 0.0060 1.2145 H 1 UNK 0.0591 73 H19 10.1182 -0.7765 -0.3339 H 1 UNK 0.0591 74 H20 10.4062 -2.1347 2.2951 H 1 UNK 0.0648 75 H21 13.0831 -2.7227 2.7082 H 1 UNK 0.1445 76 H22 12.9852 -3.9871 0.0348 H 1 UNK 0.0716 77 H23 11.7603 -4.5768 2.5309 H 1 UNK 0.2103 78 H24 10.2104 -3.9167 0.6387 H 1 UNK 0.0649 79 H25 11.7250 -2.2266 -1.0731 H 1 UNK 0.2100 80 H26 15.4439 -2.6980 2.9775 H 1 UNK 0.1600 81 H27 17.3990 -2.0755 1.4829 H 1 UNK 0.1712 82 H28 13.9901 -0.9487 -3.0624 H 1 UNK 0.1050 83 H29 18.5398 -1.3976 -0.4242 H 1 UNK 0.1438 84 H30 18.4444 -0.9021 -2.0530 H 1 UNK 0.1438 85 H31 -2.4032 -4.1831 -1.5877 H 1 UNK 0.1761 86 H32 -4.5519 -7.5217 -0.8532 H 1 UNK 0.1735 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 4 53 ar 7 5 6 ar 8 5 9 ar 9 6 7 ar 10 7 8 1 11 9 10 1 12 9 45 ar 13 10 11 1 14 11 12 1 15 11 13 1 16 13 14 1 17 13 15 1 18 15 16 1 19 15 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 19 21 2 24 19 22 1 25 22 23 1 26 23 24 1 27 23 25 2 28 23 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 28 33 1 33 29 30 1 34 30 31 1 35 30 35 1 36 31 32 1 37 31 33 1 38 33 34 1 39 35 36 ar 40 35 39 ar 41 36 37 ar 42 37 38 ar 43 38 39 ar 44 38 43 ar 45 39 40 ar 46 40 41 ar 47 41 42 ar 48 42 43 ar 49 43 44 1 50 45 46 1 51 45 52 ar 52 46 47 am 53 47 48 2 54 47 49 am 55 49 50 am 56 50 51 2 57 50 52 1 58 52 53 ar 59 1 54 1 60 1 55 1 61 1 56 1 62 3 57 1 63 6 58 1 64 8 59 1 65 8 60 1 66 8 61 1 67 10 62 1 68 10 63 1 69 11 64 1 70 12 65 1 71 13 66 1 72 14 67 1 73 15 68 1 74 16 69 1 75 17 70 1 76 17 71 1 77 27 72 1 78 27 73 1 79 28 74 1 80 30 75 1 81 31 76 1 82 32 77 1 83 33 78 1 84 34 79 1 85 36 80 1 86 37 81 1 87 41 82 1 88 44 83 1 89 44 84 1 90 46 85 1 91 49 86 1 @MOLECULE FDBD01295 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6906 -1.1195 0.0000 O.co2 1 UNK -0.5501 2 O1 -0.6023 1.1668 0.0000 O.co2 1 UNK -0.5501 3 C 1.4054 -0.0498 0.0000 C.3 1 UNK -0.0252 4 C1 -0.1125 0.0025 0.0001 C.2 1 UNK 0.0387 5 H 1.7271 -1.0703 0.0001 H 1 UNK 0.0289 6 H1 1.7793 0.4421 0.8736 H 1 UNK 0.0289 7 H2 1.7792 0.4419 -0.8737 H 1 UNK 0.0289 @BOND 1 1 4 ar 2 2 4 ar 3 3 4 1 4 3 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBD01296 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9677 2.2935 0.0042 O.2 1 UNK -0.1758 2 O1 2.6190 0.0401 1.2096 O.co2 1 UNK -0.5387 3 O2 -1.9011 -2.2992 0.0032 O.2 1 UNK -0.1730 4 O3 2.8235 0.0523 -1.0682 O.co2 1 UNK -0.5387 5 N 0.0421 1.1642 -0.0246 N.ar 1 UNK -0.1080 6 N1 -1.9551 -0.0173 0.0031 N.ar 1 UNK -0.0334 7 N2 0.1070 -1.2025 -0.0262 N.ar 1 UNK 0.0950 8 C 0.6855 -0.0477 -0.0341 C.ar 1 UNK 0.3467 9 C1 -1.3420 1.2345 -0.0052 C.ar 1 UNK 0.5798 10 C2 -1.2751 -1.2386 -0.0065 C.ar 1 UNK 0.6227 11 C3 2.1638 0.0208 -0.0553 C.2 1 UNK 0.1569 12 H 0.5706 1.9948 -0.0317 H 1 UNK 0.3078 13 H1 -2.9392 -0.0432 0.0167 H 1 UNK 0.4587 @BOND 1 1 9 2 2 2 11 ar 3 3 10 2 4 4 11 ar 5 5 8 ar 6 5 9 ar 7 6 9 ar 8 6 10 ar 9 7 8 ar 10 7 10 ar 11 8 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBD01297 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3622 0.0001 -0.0004 O.3 1 UNK -0.5068 2 C -1.0011 0.0000 0.0003 C.ar 1 UNK 0.1169 3 C1 -0.3037 1.2080 0.0002 C.ar 1 UNK -0.0202 4 C2 -0.3038 -1.2079 0.0001 C.ar 1 UNK -0.0202 5 C3 1.0912 1.2080 -0.0001 C.ar 1 UNK -0.0583 6 C4 1.0911 -1.2080 0.0000 C.ar 1 UNK -0.0583 7 C5 1.7886 0.0000 -0.0002 C.ar 1 UNK -0.0615 8 H -2.8306 0.8116 -0.0003 H 1 UNK 0.2921 9 H1 -0.8197 2.1017 0.0003 H 1 UNK 0.0654 10 H2 -0.8199 -2.1016 0.0000 H 1 UNK 0.0654 11 H3 1.6072 2.1017 -0.0002 H 1 UNK 0.0619 12 H4 1.6071 -2.1018 0.0001 H 1 UNK 0.0619 13 H5 2.8206 -0.0000 -0.0004 H 1 UNK 0.0618 @BOND 1 1 2 1 2 2 3 ar 3 2 4 ar 4 3 5 ar 5 4 6 ar 6 5 7 ar 7 6 7 ar 8 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBD01298 72 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.2978 1.4025 -0.1763 C.3 1 UNK 0.0000 2 C1 -4.2984 0.8722 0.8695 C.3 1 UNK 0.0000 3 C2 -4.2931 -0.6672 0.8400 C.3 1 UNK 0.0000 4 C3 -5.0443 -1.2187 2.0656 C.3 1 UNK 0.0000 5 C4 -2.8054 -1.0542 0.9131 C.3 1 UNK 0.0000 6 N -2.1207 0.1665 0.5806 N.pl3 1 UNK 0.0000 7 C5 -2.8824 1.2208 0.5107 C.2 1 UNK 0.0000 8 C6 -2.5313 2.4624 0.1723 C.2 1 UNK 0.0000 9 C7 -1.1738 2.8115 -0.3406 C.3 1 UNK 0.0000 10 C8 -0.8206 4.3091 -0.3827 C.3 1 UNK 0.0000 11 C9 -1.0230 4.9256 1.0148 C.3 1 UNK 0.0000 12 C10 0.6875 4.2404 -0.6782 C.3 1 UNK 0.0000 13 C11 0.9544 4.7389 -2.1103 C.3 1 UNK 0.0000 14 C12 0.9592 2.7251 -0.6198 C.3 1 UNK 0.0000 15 C13 2.3788 2.3513 -0.3570 C.2 1 UNK 0.0000 16 C14 2.7457 1.1144 -0.0185 C.2 1 UNK 0.0000 17 C15 4.1922 0.7289 0.1031 C.3 1 UNK 0.0000 18 C16 4.9669 1.0894 -1.1787 C.3 1 UNK 0.0000 19 C17 4.1382 -0.8040 0.2491 C.3 1 UNK 0.0000 20 C18 4.9890 -1.2587 1.3999 C.2 1 UNK 0.0000 21 O 4.8379 -0.6959 2.5179 O.co2 1 UNK -0.5000 22 O1 5.8218 -2.1788 1.1841 O.co2 1 UNK -0.5000 23 C19 2.6603 -1.1297 0.5297 C.3 1 UNK 0.0000 24 N1 1.9723 0.0990 0.2407 N.pl3 1 UNK 0.0000 25 Fe -0.0841 0.1413 0.2948 Fe 1 UNK 0.0000 26 N2 -0.1548 -1.8471 -0.2857 N.pl3 1 UNK 0.0000 27 C20 -1.2695 -2.5041 -0.4429 C.2 1 UNK 0.0000 28 C21 -2.4987 -2.1673 -0.0419 C.2 1 UNK 0.0000 29 C22 -1.0206 -3.8092 -1.1406 C.3 1 UNK 0.0000 30 C23 -1.5582 -3.7333 -2.5819 C.3 1 UNK 0.0000 31 C24 0.5173 -3.8636 -1.1823 C.3 1 UNK 0.0000 32 C25 1.0029 -5.0063 -0.3357 C.2 1 UNK 0.0000 33 O2 1.7241 -5.8784 -0.8884 O.co2 1 UNK -0.5000 34 O3 0.6672 -5.0405 0.8793 O.co2 1 UNK -0.5000 35 C26 0.9062 -2.5511 -0.5656 C.2 1 UNK 0.0000 36 C27 2.1895 -2.2568 -0.3365 C.2 1 UNK 0.0000 37 N3 -0.0305 2.1567 0.2998 N.4 1 UNK 1.0000 38 H -6.2926 1.1352 0.1133 H 1 UNK 0.0000 39 H1 -5.0766 0.9729 -1.1310 H 1 UNK 0.0000 40 H2 -5.2183 2.4678 -0.2376 H 1 UNK 0.0000 41 H3 -4.5960 1.2955 1.8061 H 1 UNK 0.0000 42 H4 -4.7732 -1.0612 -0.0313 H 1 UNK 0.0000 43 H5 -4.5909 -0.8448 2.9598 H 1 UNK 0.0000 44 H6 -4.9969 -2.2876 2.0617 H 1 UNK 0.0000 45 H7 -6.0671 -0.9069 2.0270 H 1 UNK 0.0000 46 H8 -2.5065 -1.4274 1.8703 H 1 UNK 0.0000 47 H9 -3.2299 3.2157 0.2695 H 1 UNK 0.0000 48 H10 -1.3057 2.4277 -1.3307 H 1 UNK 0.0000 49 H11 -1.3985 4.8850 -1.0750 H 1 UNK 0.0000 50 H12 -0.4569 4.3718 1.7343 H 1 UNK 0.0000 51 H13 -2.0607 4.8900 1.2734 H 1 UNK 0.0000 52 H14 -0.6920 5.9431 1.0071 H 1 UNK 0.0000 53 H15 1.2872 4.8253 -0.0125 H 1 UNK 0.0000 54 H16 0.3668 4.1710 -2.8010 H 1 UNK 0.0000 55 H17 1.9921 4.6190 -2.3421 H 1 UNK 0.0000 56 H18 0.6898 5.7731 -2.1831 H 1 UNK 0.0000 57 H19 0.8323 2.2885 -1.5884 H 1 UNK 0.0000 58 H20 3.1062 3.0786 -0.4404 H 1 UNK 0.0000 59 H21 4.6823 1.2279 0.9129 H 1 UNK 0.0000 60 H22 4.5095 0.6097 -2.0187 H 1 UNK 0.0000 61 H23 5.9805 0.7590 -1.0876 H 1 UNK 0.0000 62 H24 4.9487 2.1499 -1.3201 H 1 UNK 0.0000 63 H25 4.5059 -1.2967 -0.6266 H 1 UNK 0.0000 64 H26 2.4858 -1.4570 1.5334 H 1 UNK 0.0000 65 H27 -3.2918 -2.7115 -0.4158 H 1 UNK 0.0000 66 H28 -1.4815 -4.6505 -0.6665 H 1 UNK 0.0000 67 H29 -1.1148 -2.8993 -3.0845 H 1 UNK 0.0000 68 H30 -2.6212 -3.6126 -2.5602 H 1 UNK 0.0000 69 H31 -1.3122 -4.6353 -3.1023 H 1 UNK 0.0000 70 H32 0.9247 -4.0094 -2.1609 H 1 UNK 0.0000 71 H33 2.9056 -2.8472 -0.7878 H 1 UNK 0.0000 72 H34 0.0931 2.3113 1.3004 H 1 UNK 0.0000 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 5 1 6 5 6 1 7 5 28 1 8 6 7 1 9 7 8 2 10 8 9 1 11 9 10 1 12 9 37 1 13 10 11 1 14 10 12 1 15 12 13 1 16 12 14 1 17 14 15 1 18 14 37 1 19 15 16 2 20 16 17 1 21 16 24 1 22 17 18 1 23 17 19 1 24 19 20 1 25 19 23 1 26 20 21 ar 27 20 22 ar 28 23 24 1 29 23 36 1 30 6 25 1 31 25 24 1 32 25 26 1 33 25 37 1 34 26 27 1 35 26 35 1 36 27 28 2 37 27 29 1 38 29 30 1 39 29 31 1 40 31 32 1 41 31 35 1 42 32 33 ar 43 32 34 ar 44 35 36 2 45 1 38 1 46 1 39 1 47 1 40 1 48 2 41 1 49 3 42 1 50 4 43 1 51 4 44 1 52 4 45 1 53 5 46 1 54 8 47 1 55 9 48 1 56 10 49 1 57 11 50 1 58 11 51 1 59 11 52 1 60 12 53 1 61 13 54 1 62 13 55 1 63 13 56 1 64 14 57 1 65 15 58 1 66 17 59 1 67 18 60 1 68 18 61 1 69 18 62 1 70 19 63 1 71 23 64 1 72 28 65 1 73 29 66 1 74 30 67 1 75 30 68 1 76 30 69 1 77 31 70 1 78 36 71 1 79 37 72 1 @MOLECULE FDBD01299 69 71 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9794 1.3751 1.0523 O.3 1 UNK -0.3347 2 O1 0.9351 -0.1349 -0.4053 O.3 1 UNK -0.3399 3 O2 -1.7785 -0.0435 -0.6025 O.3 1 UNK -0.3351 4 O3 3.5393 1.0432 -0.4129 O.3 1 UNK -0.3835 5 O4 2.5256 -1.1663 0.9818 O.3 1 UNK -0.3405 6 O5 -4.9718 -1.1819 1.7430 O.3 1 UNK -0.3834 7 O6 0.5963 -3.4874 0.8700 O.3 1 UNK -0.3841 8 O7 -5.0228 -1.7028 -1.0846 O.3 1 UNK -0.3862 9 O8 2.4116 -2.2606 -1.9900 O.3 1 UNK -0.3864 10 O9 4.7508 -2.4142 2.1189 O.3 1 UNK -0.3924 11 N -1.0617 4.2047 0.3966 N.4 1 UNK 0.2228 12 N1 3.5980 3.8638 -1.1114 N.4 1 UNK 0.2228 13 N2 -3.5181 1.2648 2.4180 N.4 1 UNK 0.2263 14 N3 -1.4433 -0.7156 -3.2968 N.4 1 UNK 0.2204 15 C -0.0689 1.9738 0.1261 C.3 1 UNK 0.1330 16 C1 1.2221 1.1515 0.1527 C.3 1 UNK 0.1242 17 C2 0.1784 3.4342 0.5283 C.3 1 UNK 0.0104 18 C3 2.3494 1.7976 -0.6579 C.3 1 UNK 0.1264 19 C4 2.5790 3.2585 -0.2487 C.3 1 UNK 0.0100 20 C5 1.2802 4.0681 -0.3276 C.3 1 UNK 0.0381 21 C6 -2.1470 0.9100 0.3957 C.3 1 UNK 0.2061 22 C7 1.1591 -1.1692 0.5458 C.3 1 UNK 0.1884 23 C8 -3.0686 0.2674 1.4409 C.3 1 UNK 0.0568 24 C9 -4.2844 -0.3882 0.7744 C.3 1 UNK 0.1305 25 C10 0.9260 -2.5178 -0.1165 C.3 1 UNK 0.1341 26 C11 -3.8509 -1.2899 -0.3862 C.3 1 UNK 0.1176 27 C12 -2.9022 -0.5434 -1.3284 C.3 1 UNK 0.1296 28 C13 2.2869 -2.8472 -0.6958 C.3 1 UNK 0.1141 29 C14 3.2641 -2.1727 0.2642 C.3 1 UNK 0.1131 30 C15 -2.3591 -1.4452 -2.4327 C.3 1 UNK -0.0058 31 C16 3.8546 -3.1318 1.2884 C.3 1 UNK 0.0730 32 H 3.3954 0.1194 -0.6712 H 1 UNK 0.2102 33 H1 -5.2507 -0.6197 2.4826 H 1 UNK 0.2102 34 H2 -0.2743 -3.2832 1.2458 H 1 UNK 0.2101 35 H3 -5.6131 -2.1735 -0.4756 H 1 UNK 0.2100 36 H4 1.7910 -2.6888 -2.6002 H 1 UNK 0.2100 37 H5 5.1340 -3.0155 2.7765 H 1 UNK 0.2095 38 H6 -1.7900 3.7772 0.9686 H 1 UNK 0.1998 39 H7 -1.3561 4.2108 -0.5800 H 1 UNK 0.1998 40 H8 -0.9019 5.1623 0.7095 H 1 UNK 0.1998 41 H9 4.4590 3.3199 -1.0538 H 1 UNK 0.1998 42 H10 3.7786 4.8198 -0.8051 H 1 UNK 0.1998 43 H11 3.2655 3.8728 -2.0756 H 1 UNK 0.1998 44 H12 -2.7070 1.6984 2.8589 H 1 UNK 0.2000 45 H13 -4.0895 0.8098 3.1300 H 1 UNK 0.2000 46 H14 -4.0705 1.9797 1.9445 H 1 UNK 0.2000 47 H15 -1.0944 -1.3383 -4.0254 H 1 UNK 0.1995 48 H16 -0.6602 -0.3662 -2.7445 H 1 UNK 0.1995 49 H17 -1.9334 0.0692 -3.7262 H 1 UNK 0.1995 50 H18 -0.4635 1.9784 -0.8685 H 1 UNK 0.0681 51 H19 1.5555 1.0862 1.1673 H 1 UNK 0.0653 52 H20 0.5012 3.4479 1.5484 H 1 UNK 0.0878 53 H21 2.0861 1.7947 -1.6950 H 1 UNK 0.0677 54 H22 2.9171 3.2707 0.7664 H 1 UNK 0.0878 55 H23 1.4665 5.0616 0.0233 H 1 UNK 0.0377 56 H24 0.9517 4.0827 -1.3458 H 1 UNK 0.0377 57 H25 -2.6603 1.7194 -0.0800 H 1 UNK 0.0970 58 H26 0.4973 -1.0063 1.3706 H 1 UNK 0.0938 59 H27 -2.5067 -0.4892 1.9476 H 1 UNK 0.0927 60 H28 -4.9227 0.3812 0.3930 H 1 UNK 0.0679 61 H29 0.1353 -2.5060 -0.8373 H 1 UNK 0.0671 62 H30 -3.3247 -2.1419 -0.0093 H 1 UNK 0.0649 63 H31 -3.4724 0.2504 -1.7640 H 1 UNK 0.0678 64 H32 2.4546 -3.8990 -0.7977 H 1 UNK 0.0648 65 H33 4.0752 -1.7774 -0.3109 H 1 UNK 0.0647 66 H34 -1.8403 -2.2689 -1.9886 H 1 UNK 0.0840 67 H35 -3.1803 -1.7946 -3.0230 H 1 UNK 0.0840 68 H36 3.0702 -3.5513 1.8830 H 1 UNK 0.0584 69 H37 4.3740 -3.9233 0.7897 H 1 UNK 0.0584 @BOND 1 1 15 1 2 1 21 1 3 2 16 1 4 2 22 1 5 3 21 1 6 3 27 1 7 4 18 1 8 5 22 1 9 5 29 1 10 6 24 1 11 7 25 1 12 8 26 1 13 9 28 1 14 10 31 1 15 11 17 1 16 12 19 1 17 13 23 1 18 14 30 1 19 15 16 1 20 15 17 1 21 16 18 1 22 17 20 1 23 18 19 1 24 19 20 1 25 21 23 1 26 22 25 1 27 23 24 1 28 24 26 1 29 25 28 1 30 26 27 1 31 27 30 1 32 28 29 1 33 29 31 1 34 4 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 13 46 1 49 14 47 1 50 14 48 1 51 14 49 1 52 15 50 1 53 16 51 1 54 17 52 1 55 18 53 1 56 19 54 1 57 20 55 1 58 20 56 1 59 21 57 1 60 22 58 1 61 23 59 1 62 24 60 1 63 25 61 1 64 26 62 1 65 27 63 1 66 28 64 1 67 29 65 1 68 30 66 1 69 30 67 1 70 31 68 1 71 31 69 1 @MOLECULE FDBD01300 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1436 -1.8775 -0.9691 O.3 1 UNK -0.3912 2 O1 5.8351 -1.3786 -2.1474 O.3 1 UNK -0.3918 3 O2 -7.3063 -0.9715 0.9957 O.co2 1 UNK -0.5498 4 O3 -6.3646 1.0617 0.6271 O.co2 1 UNK -0.5498 5 C -0.9963 0.0839 0.2091 C.3 1 UNK 0.0000 6 C1 -0.0138 1.0334 -0.5170 C.3 1 UNK -0.0299 7 C2 1.3080 1.2189 0.2392 C.3 1 UNK -0.0342 8 C3 1.9962 -0.1746 0.4080 C.3 1 UNK -0.0299 9 C4 3.3876 -0.0593 1.1393 C.3 1 UNK -0.0259 10 C5 -2.1965 0.1908 -0.7690 C.3 1 UNK -0.0304 11 C6 -0.3382 -1.3063 0.3251 C.3 1 UNK 0.0614 12 C7 1.0302 -1.2205 1.0354 C.3 1 UNK -0.0227 13 C8 4.2908 0.9710 0.3806 C.3 1 UNK -0.0330 14 C9 -0.8618 2.2653 -0.8262 C.3 1 UNK -0.0491 15 C10 2.2279 2.2114 -0.4841 C.3 1 UNK -0.0494 16 C11 -2.2660 1.6989 -1.1034 C.3 1 UNK -0.0491 17 C12 3.5928 2.3273 0.1874 C.3 1 UNK -0.0494 18 C13 4.1406 -1.4203 1.2042 C.3 1 UNK -0.0448 19 C14 -1.3987 0.5715 1.6272 C.3 1 UNK -0.0567 20 C15 -3.5231 -0.3694 -0.2764 C.3 1 UNK -0.0401 21 C16 4.7968 0.4347 -0.9755 C.3 1 UNK -0.0235 22 C17 3.2080 0.4013 2.6094 C.3 1 UNK -0.0590 23 C18 4.6068 -1.9361 -0.1512 C.3 1 UNK -0.0263 24 C19 5.4974 -0.9132 -0.8449 C.3 1 UNK 0.0555 25 C20 -4.6199 -0.1495 -1.3384 C.3 1 UNK -0.0451 26 C21 -3.3650 -1.8491 0.0889 C.3 1 UNK -0.0621 27 C22 -5.9757 -0.7470 -0.9568 C.3 1 UNK -0.0130 28 C23 -6.5488 -0.0974 0.2827 C.2 1 UNK 0.0418 29 H -0.9963 -1.9376 -1.4275 H 1 UNK 0.2098 30 H1 6.4021 -0.7258 -2.5871 H 1 UNK 0.2098 31 H2 0.3834 0.6540 -1.4353 H 1 UNK 0.0310 32 H3 1.1070 1.6314 1.2058 H 1 UNK 0.0306 33 H4 2.2252 -0.5501 -0.5674 H 1 UNK 0.0310 34 H5 -2.0307 -0.4324 -1.6229 H 1 UNK 0.0310 35 H6 -0.9968 -1.9218 0.9016 H 1 UNK 0.0599 36 H7 0.8636 -0.9554 2.0586 H 1 UNK 0.0293 37 H8 1.4965 -2.1780 0.9324 H 1 UNK 0.0293 38 H9 5.1427 1.1203 1.0106 H 1 UNK 0.0307 39 H10 -0.4841 2.7799 -1.6849 H 1 UNK 0.0268 40 H11 -0.8577 2.9763 -0.0266 H 1 UNK 0.0268 41 H12 1.7619 3.1746 -0.4859 H 1 UNK 0.0268 42 H13 2.3814 1.8510 -1.4798 H 1 UNK 0.0268 43 H14 -2.9906 2.1834 -0.4828 H 1 UNK 0.0268 44 H15 -2.5576 1.8598 -2.1202 H 1 UNK 0.0268 45 H16 4.2184 2.9482 -0.4192 H 1 UNK 0.0268 46 H17 3.4339 2.7442 1.1600 H 1 UNK 0.0268 47 H18 3.4839 -2.1480 1.6333 H 1 UNK 0.0271 48 H19 5.0194 -1.2599 1.7932 H 1 UNK 0.0271 49 H20 -1.8564 1.5360 1.5562 H 1 UNK 0.0236 50 H21 -0.5262 0.6352 2.2434 H 1 UNK 0.0236 51 H22 -2.0908 -0.1207 2.0594 H 1 UNK 0.0236 52 H23 -3.8247 0.1510 0.6085 H 1 UNK 0.0301 53 H24 5.4861 1.1413 -1.3884 H 1 UNK 0.0293 54 H25 3.9458 0.2990 -1.6097 H 1 UNK 0.0293 55 H26 2.6926 1.3388 2.6290 H 1 UNK 0.0235 56 H27 4.1682 0.5126 3.0681 H 1 UNK 0.0235 57 H28 2.6393 -0.3297 3.1452 H 1 UNK 0.0235 58 H29 3.7522 -2.1301 -0.7651 H 1 UNK 0.0290 59 H30 5.1699 -2.8333 -0.0004 H 1 UNK 0.0290 60 H31 6.3780 -0.7885 -0.2500 H 1 UNK 0.0593 61 H32 -4.2982 -0.5998 -2.2542 H 1 UNK 0.0271 62 H33 -4.7590 0.9075 -1.4293 H 1 UNK 0.0271 63 H34 -3.0629 -2.4000 -0.7772 H 1 UNK 0.0233 64 H35 -4.2989 -2.2301 0.4460 H 1 UNK 0.0233 65 H36 -2.6228 -1.9505 0.8530 H 1 UNK 0.0233 66 H37 -5.8532 -1.7940 -0.7736 H 1 UNK 0.0325 67 H38 -6.6541 -0.5741 -1.7660 H 1 UNK 0.0325 @BOND 1 1 11 1 2 2 24 1 3 3 28 ar 4 4 28 ar 5 5 6 1 6 5 10 1 7 5 11 1 8 5 19 1 9 6 7 1 10 6 14 1 11 7 8 1 12 7 15 1 13 8 9 1 14 8 12 1 15 9 13 1 16 9 18 1 17 9 22 1 18 10 16 1 19 10 20 1 20 11 12 1 21 13 17 1 22 13 21 1 23 14 16 1 24 15 17 1 25 18 23 1 26 20 25 1 27 20 26 1 28 21 24 1 29 23 24 1 30 25 27 1 31 27 28 1 32 1 29 1 33 2 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 26 65 1 69 27 66 1 70 27 67 1 @MOLECULE FDBD01301 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0280 -2.1555 0.0907 O.3 1 UNK -0.3890 2 O1 2.4391 0.3839 0.0634 O.3 1 UNK -0.3890 3 O2 -2.4461 0.3527 0.0680 O.3 1 UNK -0.3890 4 N -0.0167 1.3581 -1.0446 N.4 1 UNK 0.2279 5 C -0.0027 0.2759 -0.0470 C.3 1 UNK 0.0569 6 C1 0.0035 -1.0600 -0.8172 C.3 1 UNK 0.0939 7 C2 1.2498 0.4289 0.8430 C.3 1 UNK 0.0939 8 C3 -1.2550 0.4160 0.8439 C.3 1 UNK 0.0939 9 H 0.0316 -2.9880 -0.4071 H 1 UNK 0.2097 10 H1 3.2101 0.4819 0.6438 H 1 UNK 0.2097 11 H2 -3.2165 0.4430 0.6504 H 1 UNK 0.2097 12 H3 0.8059 1.2799 -1.6427 H 1 UNK 0.2002 13 H4 -0.0061 2.2599 -0.5681 H 1 UNK 0.2002 14 H5 -0.8595 1.2844 -1.6143 H 1 UNK 0.2002 15 H6 -0.8772 -1.1226 -1.4217 H 1 UNK 0.0618 16 H7 0.8766 -1.1009 -1.4344 H 1 UNK 0.0618 17 H8 1.2025 1.3673 1.3549 H 1 UNK 0.0618 18 H9 1.2708 -0.3800 1.5431 H 1 UNK 0.0618 19 H10 -1.2633 -0.3771 1.5621 H 1 UNK 0.0618 20 H11 -1.2188 1.3667 1.3335 H 1 UNK 0.0618 @BOND 1 1 6 1 2 2 7 1 3 3 8 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBD01302 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3067 -1.1843 0.0008 O.co2 1 UNK -0.5446 2 O1 2.4571 1.0837 -0.0005 O.co2 1 UNK -0.5446 3 C 0.3072 0.0339 0.0000 C.ar 1 UNK -0.0027 4 C1 -0.4142 1.2278 0.0003 C.ar 1 UNK -0.0529 5 C2 -0.3662 -1.1878 -0.0003 C.ar 1 UNK -0.0529 6 C3 -1.8088 1.2003 0.0003 C.ar 1 UNK -0.0611 7 C4 -1.7609 -1.2153 -0.0003 C.ar 1 UNK -0.0611 8 C5 -2.4820 -0.0213 0.0000 C.ar 1 UNK -0.0617 9 C6 1.7611 0.0629 -0.0003 C.2 1 UNK 0.0717 10 H 0.0840 2.1316 0.0005 H 1 UNK 0.0624 11 H1 0.1674 -2.0712 -0.0005 H 1 UNK 0.0624 12 H2 -2.3424 2.0836 0.0005 H 1 UNK 0.0618 13 H3 -2.2592 -2.1190 -0.0005 H 1 UNK 0.0618 14 H4 -3.5138 -0.0418 -0.0000 H 1 UNK 0.0618 @BOND 1 1 9 ar 2 2 9 ar 3 3 4 ar 4 3 5 ar 5 3 9 1 6 4 6 ar 7 5 7 ar 8 6 8 ar 9 7 8 ar 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBD01303 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6123 0.0000 0.0000 O.2 1 UNK -0.3047 2 C -0.6123 0.0000 0.0000 C.2 1 UNK 0.1071 3 H -1.1283 -0.8794 -0.1596 H 1 UNK 0.0988 4 H1 -1.1283 0.8794 0.1596 H 1 UNK 0.0988 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 @MOLECULE FDBD01304 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3042 -0.0008 0.0001 O.2 1 UNK -0.2533 2 N 0.6903 -1.1479 0.0001 N.am 1 UNK -0.3135 3 N1 0.6888 1.1489 0.0001 N.am 1 UNK -0.3135 4 C -0.0749 -0.0001 -0.0003 C.2 1 UNK 0.2945 5 H 0.2539 -2.0304 -0.0001 H 1 UNK 0.1465 6 H1 1.6728 -1.0845 0.0006 H 1 UNK 0.1465 7 H2 0.2512 2.0308 -0.0001 H 1 UNK 0.1465 8 H3 1.6713 1.0869 0.0006 H 1 UNK 0.1465 @BOND 1 1 4 2 2 2 4 am 3 3 4 am 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBD01305 53 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.3094 -0.9359 -1.3357 O.co2 1 UNK -0.5498 2 O1 -6.1506 0.3643 0.5250 O.co2 1 UNK -0.5498 3 C 2.5736 -2.0952 -0.4352 C.3 1 UNK -0.0530 4 C1 2.8753 -1.2849 -1.6976 C.3 1 UNK -0.0528 5 C2 1.1443 -2.6456 -0.3936 C.3 1 UNK -0.0531 6 C3 0.3128 2.1103 0.0609 C.3 1 UNK -0.0528 7 C4 -1.1370 1.9513 0.5234 C.3 1 UNK -0.0530 8 C5 4.3285 -0.8007 -1.7726 C.3 1 UNK -0.0496 9 C6 1.1232 2.9473 1.0554 C.3 1 UNK -0.0496 10 C7 -1.9408 1.0884 -0.4517 C.3 1 UNK -0.0527 11 C8 0.8080 -3.5378 0.8057 C.3 1 UNK -0.0533 12 C9 4.7867 0.0956 -0.6158 C.3 1 UNK -0.0348 13 C10 2.5761 3.1547 0.6172 C.3 1 UNK -0.0348 14 C11 -3.3828 0.9035 0.0311 C.3 1 UNK -0.0480 15 C12 0.8975 -2.8676 2.1782 C.3 1 UNK -0.0559 16 C13 4.0163 1.3813 -0.5285 C.2 1 UNK -0.0879 17 C14 3.3472 1.8695 0.5273 C.2 1 UNK -0.0879 18 C15 -4.2205 0.0679 -0.9368 C.3 1 UNK -0.0132 19 C16 -0.0014 -1.6499 2.3222 C.3 1 UNK -0.0653 20 C17 -5.6470 -0.1167 -0.4789 C.2 1 UNK 0.0417 21 H 2.7189 -1.4636 0.4162 H 1 UNK 0.0265 22 H1 3.2362 -2.9353 -0.4328 H 1 UNK 0.0265 23 H2 2.2310 -0.4308 -1.7154 H 1 UNK 0.0265 24 H3 2.7117 -1.9297 -2.5356 H 1 UNK 0.0265 25 H4 0.9872 -3.2187 -1.2834 H 1 UNK 0.0265 26 H5 0.5062 -1.7910 -0.3080 H 1 UNK 0.0265 27 H6 0.3236 2.5947 -0.8931 H 1 UNK 0.0265 28 H7 0.7561 1.1386 -0.0041 H 1 UNK 0.0265 29 H8 -1.5902 2.9184 0.5880 H 1 UNK 0.0265 30 H9 -1.1356 1.4691 1.4786 H 1 UNK 0.0265 31 H10 4.4459 -0.2501 -2.6825 H 1 UNK 0.0268 32 H11 4.9344 -1.6811 -1.7196 H 1 UNK 0.0268 33 H12 1.1203 2.4492 2.0024 H 1 UNK 0.0268 34 H13 0.6643 3.9123 1.1108 H 1 UNK 0.0268 35 H14 -1.4747 0.1288 -0.5344 H 1 UNK 0.0265 36 H15 -1.9620 1.5807 -1.4015 H 1 UNK 0.0265 37 H16 1.4857 -4.3658 0.7995 H 1 UNK 0.0265 38 H17 -0.2181 -3.8154 0.6835 H 1 UNK 0.0265 39 H18 5.8222 0.3274 -0.7536 H 1 UNK 0.0307 40 H19 4.6151 -0.4424 0.2930 H 1 UNK 0.0307 41 H20 3.0589 3.7939 1.3266 H 1 UNK 0.0307 42 H21 2.5582 3.5881 -0.3609 H 1 UNK 0.0307 43 H22 -3.8365 1.8670 0.1342 H 1 UNK 0.0269 44 H23 -3.3491 0.3831 0.9654 H 1 UNK 0.0269 45 H24 1.9100 -2.5613 2.3394 H 1 UNK 0.0263 46 H25 0.5692 -3.5863 2.8997 H 1 UNK 0.0263 47 H26 3.9993 1.9592 -1.3834 H 1 UNK 0.0569 48 H27 3.3648 1.2910 1.3817 H 1 UNK 0.0569 49 H28 -3.7669 -0.8962 -1.0347 H 1 UNK 0.0325 50 H29 -4.2502 0.5935 -1.8684 H 1 UNK 0.0325 51 H30 0.2940 -0.9029 1.6153 H 1 UNK 0.0230 52 H31 0.0862 -1.2572 3.3137 H 1 UNK 0.0230 53 H32 -1.0170 -1.9326 2.1389 H 1 UNK 0.0230 @BOND 1 1 20 ar 2 2 20 ar 3 3 4 1 4 3 5 1 5 4 8 1 6 5 11 1 7 6 7 1 8 6 9 1 9 7 10 1 10 8 12 1 11 9 13 1 12 10 14 1 13 11 15 1 14 12 16 1 15 13 17 1 16 14 18 1 17 15 19 1 18 16 17 2 19 18 20 1 20 3 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 11 37 1 37 11 38 1 38 12 39 1 39 12 40 1 40 13 41 1 41 13 42 1 42 14 43 1 43 14 44 1 44 15 45 1 45 15 46 1 46 16 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 19 53 1 @MOLECULE FDBD01306 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4794 -1.4808 -1.2828 O.3 1 UNK -0.3865 2 O1 -1.2785 -1.5777 -1.1938 O.3 1 UNK -0.3862 3 O2 1.8952 -1.0619 1.5443 O.3 1 UNK -0.3869 4 O3 -2.6731 -0.8469 1.1016 O.3 1 UNK -0.3833 5 O4 2.8024 1.7490 -0.6401 O.3 1 UNK -0.3924 6 O5 -0.9909 2.1144 0.2586 O.co2 1 UNK -0.5471 7 O6 -2.7743 1.1848 -0.7925 O.co2 1 UNK -0.5471 8 C 0.7728 -0.5024 -0.5271 C.3 1 UNK 0.1117 9 C1 -0.5557 -1.1268 -0.0445 C.3 1 UNK 0.1145 10 C2 1.6437 0.0137 0.6401 C.3 1 UNK 0.1065 11 C3 -1.4726 -0.1748 0.7469 C.3 1 UNK 0.1225 12 C4 2.9801 0.6260 0.2116 C.3 1 UNK 0.0727 13 C5 -1.8282 1.0833 -0.0222 C.2 1 UNK 0.0727 14 H 0.9194 -1.7938 -2.0104 H 1 UNK 0.2100 15 H1 -0.7211 -2.1805 -1.7104 H 1 UNK 0.2100 16 H2 1.0529 -1.4556 1.8208 H 1 UNK 0.2100 17 H3 -2.4582 -1.6542 1.5946 H 1 UNK 0.2104 18 H4 3.6691 2.1069 -0.8884 H 1 UNK 0.2095 19 H5 0.5473 0.3507 -1.1322 H 1 UNK 0.0647 20 H6 -0.2872 -1.9154 0.6271 H 1 UNK 0.0650 21 H7 1.0869 0.8026 1.1012 H 1 UNK 0.0643 22 H8 -0.9257 0.1206 1.6178 H 1 UNK 0.0682 23 H9 3.5139 0.9363 1.0855 H 1 UNK 0.0584 24 H10 3.5253 -0.1175 -0.3314 H 1 UNK 0.0584 @BOND 1 1 8 1 2 2 9 1 3 3 10 1 4 4 11 1 5 5 12 1 6 6 13 ar 7 7 13 ar 8 8 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 1 14 1 14 2 15 1 15 3 16 1 16 4 17 1 17 5 18 1 18 8 19 1 19 9 20 1 20 10 21 1 21 11 22 1 22 12 23 1 23 12 24 1 @MOLECULE FDBD01307 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6021 0.1695 0.4778 S.3 1 UNK -0.1489 2 O -2.7483 1.7289 0.5183 O.co2 1 UNK -0.5441 3 O1 -2.4836 0.6926 -1.4822 O.co2 1 UNK -0.5441 4 O2 4.2005 -0.2029 -0.9384 O.co2 1 UNK -0.5490 5 O3 3.4252 0.9241 0.8767 O.co2 1 UNK -0.5490 6 N -3.0716 -1.6188 0.2433 N.4 1 UNK 0.2255 7 C -2.0756 -0.5847 0.5307 C.3 1 UNK 0.0251 8 C1 -0.6775 -1.0894 0.1690 C.3 1 UNK 0.0424 9 C2 -2.4617 0.6530 -0.2575 C.2 1 UNK 0.0902 10 C3 2.0260 -0.7549 -0.1396 C.3 1 UNK 0.0334 11 C4 3.2644 0.0826 0.0019 C.2 1 UNK 0.0515 12 H -2.8398 -2.4671 0.7600 H 1 UNK 0.2001 13 H1 -3.0742 -1.8198 -0.7567 H 1 UNK 0.2001 14 H2 -3.9947 -1.2898 0.5264 H 1 UNK 0.2001 15 H3 -2.0529 -0.3434 1.5729 H 1 UNK 0.0923 16 H4 -0.4595 -1.9555 0.7582 H 1 UNK 0.0436 17 H5 -0.6691 -1.3205 -0.8757 H 1 UNK 0.0436 18 H6 1.8746 -0.9968 -1.1709 H 1 UNK 0.0437 19 H7 2.1383 -1.6569 0.4249 H 1 UNK 0.0437 @BOND 1 1 8 1 2 1 10 1 3 2 9 ar 4 3 9 ar 5 4 11 ar 6 5 11 ar 7 6 7 1 8 7 8 1 9 7 9 1 10 10 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 10 18 1 18 10 19 1 @MOLECULE FDBD01308 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3875 1.1182 0.1968 O.3 1 UNK -0.3863 2 O1 1.4877 -1.0368 0.2617 O.co2 1 UNK -0.5472 3 O2 1.2263 1.1148 -0.4123 O.co2 1 UNK -0.5472 4 C -0.7078 -0.1118 0.4002 C.3 1 UNK 0.0915 5 C1 -1.3669 -1.1626 -0.4759 C.3 1 UNK -0.0336 6 C2 0.7481 0.0781 0.0295 C.2 1 UNK 0.0699 7 H -2.3231 1.0130 0.4302 H 1 UNK 0.2103 8 H1 -0.7593 -0.4288 1.4209 H 1 UNK 0.0652 9 H2 -1.3202 -0.8540 -1.4994 H 1 UNK 0.0258 10 H3 -2.3900 -1.2790 -0.1848 H 1 UNK 0.0258 11 H4 -0.8550 -2.0951 -0.3608 H 1 UNK 0.0258 @BOND 1 1 4 1 2 2 6 ar 3 3 6 ar 4 4 5 1 5 4 6 1 6 1 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBD01309 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0229 -0.8150 -0.7674 O.3 1 UNK -0.3401 2 O1 1.3923 0.7383 0.2490 O.3 1 UNK -0.3405 3 O2 -3.3886 -0.7489 0.6753 O.3 1 UNK -0.3407 4 O3 -0.7998 1.9588 -1.0079 O.3 1 UNK -0.3864 5 O4 2.1004 -2.7017 -0.7891 O.3 1 UNK -0.3841 6 O5 4.7194 -1.4747 -0.8285 O.3 1 UNK -0.3864 7 O6 3.9522 1.1954 -0.9330 O.3 1 UNK -0.3865 8 O7 -3.6986 2.1805 -1.4862 O.3 1 UNK -0.3841 9 O8 -5.1972 0.6998 0.4031 O.3 1 UNK -0.3649 10 O9 -2.7280 -3.3492 1.2737 O.3 1 UNK -0.3924 11 O10 1.4497 2.8796 1.9670 O.3 1 UNK -0.3924 12 C -1.1602 -0.2387 -0.1307 C.3 1 UNK 0.1184 13 C1 -1.7265 0.8718 -1.0158 C.3 1 UNK 0.1144 14 C2 1.1533 -0.6504 0.0241 C.3 1 UNK 0.1884 15 C3 -2.2088 -1.3265 0.1134 C.3 1 UNK 0.1134 16 C4 2.3201 -1.2924 -0.7297 C.3 1 UNK 0.1341 17 C5 3.6427 -1.0193 -0.0138 C.3 1 UNK 0.1141 18 C6 3.8055 0.4704 0.2897 C.3 1 UNK 0.1119 19 C7 -3.0818 1.3546 -0.4988 C.3 1 UNK 0.1339 20 C8 2.5673 0.9868 1.0309 C.3 1 UNK 0.1130 21 C9 -4.0156 0.1803 -0.2057 C.3 1 UNK 0.1854 22 C10 -1.7064 -2.3865 1.0886 C.3 1 UNK 0.0730 23 C11 2.6314 2.4872 1.2919 C.3 1 UNK 0.0730 24 H 0.0603 1.6528 -1.3359 H 1 UNK 0.2100 25 H1 1.2617 -2.8793 -1.2429 H 1 UNK 0.2101 26 H2 4.6065 -2.4199 -1.0149 H 1 UNK 0.2100 27 H3 4.7345 0.8737 -1.4078 H 1 UNK 0.2100 28 H4 -3.1198 2.9328 -1.6859 H 1 UNK 0.2101 29 H5 -5.8070 -0.0286 0.5991 H 1 UNK 0.2126 30 H6 -2.4219 -4.0306 1.8926 H 1 UNK 0.2095 31 H7 1.4775 3.8337 2.1395 H 1 UNK 0.2095 32 H8 -0.8801 0.1841 0.8115 H 1 UNK 0.0651 33 H9 -1.8690 0.4953 -2.0072 H 1 UNK 0.0648 34 H10 1.0397 -1.1207 0.9785 H 1 UNK 0.0938 35 H11 -2.4134 -1.7819 -0.8330 H 1 UNK 0.0647 36 H12 2.3748 -0.8760 -1.7138 H 1 UNK 0.0671 37 H13 3.6462 -1.5461 0.9175 H 1 UNK 0.0648 38 H14 4.6735 0.6095 0.8998 H 1 UNK 0.0647 39 H15 -2.9129 1.9002 0.4060 H 1 UNK 0.0671 40 H16 2.5346 0.4696 1.9670 H 1 UNK 0.0647 41 H17 -4.2530 -0.3318 -1.1147 H 1 UNK 0.0935 42 H18 -0.8335 -2.8592 0.6892 H 1 UNK 0.0584 43 H19 -1.4567 -1.9332 2.0251 H 1 UNK 0.0584 44 H20 3.4842 2.7115 1.8980 H 1 UNK 0.0584 45 H21 2.7157 3.0160 0.3655 H 1 UNK 0.0584 @BOND 1 1 12 1 2 1 14 1 3 2 14 1 4 2 20 1 5 3 15 1 6 3 21 1 7 4 13 1 8 5 16 1 9 6 17 1 10 7 18 1 11 8 19 1 12 9 21 1 13 10 22 1 14 11 23 1 15 12 13 1 16 12 15 1 17 13 19 1 18 14 16 1 19 15 22 1 20 16 17 1 21 17 18 1 22 18 20 1 23 19 21 1 24 20 23 1 25 4 24 1 26 5 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 13 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 17 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 @MOLECULE FDBD01310 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.9131 0.6486 0.5146 F 1 UNK -0.1659 2 F1 -3.3529 1.0808 1.9654 F 1 UNK -0.1659 3 F2 -3.3703 2.1163 0.0474 F 1 UNK -0.1659 4 O 4.7106 -1.3203 0.8489 O.co2 1 UNK -0.5445 5 O1 2.6020 -1.9688 1.3961 O.co2 1 UNK -0.5445 6 N 0.8526 -0.9193 -0.4558 N.pl3 1 UNK -0.2989 7 N1 1.3144 1.3212 -1.0794 N.ar 1 UNK -0.2395 8 C -0.5529 -1.0327 -0.4925 C.ar 1 UNK 0.0329 9 C1 -2.7383 -0.1479 0.0352 C.ar 1 UNK 0.0566 10 C2 -1.3483 -0.0361 0.0729 C.ar 1 UNK -0.0289 11 C3 1.7199 0.1902 -0.4503 C.ar 1 UNK 0.1318 12 C4 -1.1474 -2.1409 -1.0958 C.ar 1 UNK -0.0405 13 C5 -3.3326 -1.2563 -0.5681 C.ar 1 UNK -0.0500 14 C6 2.9452 0.0718 0.1953 C.ar 1 UNK 0.0373 15 C7 -2.5373 -2.2528 -1.1336 C.ar 1 UNK -0.0595 16 C8 -3.5893 0.9168 0.6398 C.3 1 UNK 0.4175 17 C9 3.7976 1.1703 0.1951 C.ar 1 UNK -0.0482 18 C10 3.4100 2.3441 -0.4416 C.ar 1 UNK -0.0429 19 C11 2.1697 2.3679 -1.0586 C.ar 1 UNK 0.0297 20 C12 3.3606 -1.1530 0.8651 C.2 1 UNK 0.0750 21 H 1.3188 -1.7860 -0.4287 H 1 UNK 0.1536 22 H1 -0.9085 0.7840 0.5191 H 1 UNK 0.0642 23 H2 -0.5589 -2.8782 -1.5143 H 1 UNK 0.0636 24 H3 -4.3609 -1.3390 -0.5960 H 1 UNK 0.0623 25 H4 -2.9771 -3.0728 -1.5799 H 1 UNK 0.0618 26 H5 4.7144 1.1147 0.6657 H 1 UNK 0.0626 27 H6 4.0267 3.1715 -0.4542 H 1 UNK 0.0633 28 H7 1.8809 3.2385 -1.5315 H 1 UNK 0.0830 @BOND 1 1 16 1 2 2 16 1 3 3 16 1 4 4 20 ar 5 5 20 ar 6 6 8 1 7 6 11 1 8 7 11 ar 9 7 19 ar 10 8 10 ar 11 8 12 ar 12 9 10 ar 13 9 13 ar 14 9 16 1 15 11 14 ar 16 12 15 ar 17 13 15 ar 18 14 17 ar 19 14 20 1 20 17 18 ar 21 18 19 ar 22 6 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 17 26 1 28 18 27 1 29 19 28 1 @MOLECULE FDBD01311 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.2714 -0.8589 0.3674 S.3 1 UNK -0.0287 2 O 0.5368 -1.5657 0.0458 O.3 1 UNK -0.3487 3 O1 -1.6380 -0.3378 2.7492 O.3 1 UNK -0.3481 4 O2 -0.3518 2.4289 1.7566 O.2 1 UNK -0.2700 5 O3 2.9591 2.3831 1.8618 O.co2 1 UNK -0.5433 6 O4 -3.1161 1.8245 0.8674 O.2 1 UNK -0.2747 7 O5 2.9572 2.7600 -0.3939 O.co2 1 UNK -0.5433 8 O6 -3.0889 2.7143 -2.1214 O.co2 1 UNK -0.5487 9 O7 -5.3006 2.2227 -2.0968 O.co2 1 UNK -0.5487 10 O8 -8.1084 -2.7933 -0.0440 O.3 1 UNK -0.5068 11 N 0.9036 0.5559 1.0890 N.am 1 UNK -0.2347 12 N1 -1.9145 -0.0874 0.3330 N.am 1 UNK -0.2759 13 N2 7.9711 -1.0837 -0.1930 N.ar 1 UNK -0.0403 14 N3 6.8141 -0.3740 -1.8843 N.ar 1 UNK -0.1918 15 N4 8.8614 -0.9047 -1.1788 N.ar 1 UNK 0.1373 16 N5 8.1480 -0.4708 -2.2108 N.ar 1 UNK -0.0027 17 C -1.0086 -0.0498 1.4860 C.3 1 UNK 0.2580 18 C1 0.3348 -0.7685 1.2225 C.3 1 UNK 0.1868 19 C2 -0.1536 1.2578 1.5350 C.2 1 UNK 0.2772 20 C3 2.1120 0.7287 0.5059 C.2 1 UNK 0.0636 21 C4 2.6758 -0.3055 -0.1611 C.2 1 UNK -0.0106 22 C5 1.9211 -1.6299 -0.3474 C.3 1 UNK 0.0741 23 C6 -2.9042 0.8691 0.1227 C.2 1 UNK 0.2285 24 C7 4.0311 -0.2997 -0.8144 C.3 1 UNK 0.0307 25 C8 2.7172 2.0630 0.5740 C.2 1 UNK 0.0861 26 C9 -2.0510 -1.6839 2.9335 C.3 1 UNK 0.0396 27 C10 -3.7158 0.6207 -1.1474 C.3 1 UNK 0.0998 28 C11 -4.8937 -0.2950 -0.8520 C.ar 1 UNK -0.0299 29 C12 -4.1461 1.9064 -1.8406 C.2 1 UNK 0.0579 30 C13 -5.8845 0.1103 0.0423 C.ar 1 UNK -0.0540 31 C14 -4.9834 -1.5399 -1.4748 C.ar 1 UNK -0.0540 32 C15 6.7273 -0.7584 -0.6316 C.ar 1 UNK 0.3637 33 C16 -6.9648 -0.7290 0.3137 C.ar 1 UNK -0.0199 34 C17 -6.0637 -2.3794 -1.2033 C.ar 1 UNK -0.0199 35 C18 -7.0545 -1.9739 -0.3091 C.ar 1 UNK 0.1169 36 C19 8.4004 -1.5566 1.0988 C.3 1 UNK 0.1707 37 H -8.7740 -2.5210 0.5566 H 1 UNK 0.2921 38 H1 -1.8188 -0.8189 -0.3189 H 1 UNK 0.1520 39 H2 6.0787 -0.0783 -2.4682 H 1 UNK 0.1972 40 H3 0.6444 -1.5300 1.9074 H 1 UNK 0.0866 41 H4 1.9667 -1.9026 -1.3811 H 1 UNK 0.0608 42 H5 2.3936 -2.3517 0.2855 H 1 UNK 0.0608 43 H6 4.0223 -0.9561 -1.6594 H 1 UNK 0.0429 44 H7 4.2674 0.6932 -1.1358 H 1 UNK 0.0429 45 H8 -2.5032 -1.7894 3.8975 H 1 UNK 0.0525 46 H9 -1.2010 -2.3303 2.8656 H 1 UNK 0.0525 47 H10 -2.7600 -1.9463 2.1763 H 1 UNK 0.0525 48 H11 -3.0729 0.1256 -1.8449 H 1 UNK 0.0504 49 H12 -5.8182 1.0313 0.5032 H 1 UNK 0.0622 50 H13 -4.2504 -1.8398 -2.1365 H 1 UNK 0.0622 51 H14 -7.6978 -0.4290 0.9753 H 1 UNK 0.0654 52 H15 -6.1300 -3.3005 -1.6640 H 1 UNK 0.0654 53 H16 9.4590 -1.7120 1.0880 H 1 UNK 0.1018 54 H17 7.9068 -2.4791 1.3230 H 1 UNK 0.1018 55 H18 8.1542 -0.8299 1.8445 H 1 UNK 0.1018 @BOND 1 1 24 1 2 1 32 1 3 2 18 1 4 2 22 1 5 3 17 1 6 3 26 1 7 4 19 2 8 5 25 ar 9 6 23 2 10 7 25 ar 11 8 29 ar 12 9 29 ar 13 10 35 1 14 11 18 1 15 11 19 am 16 11 20 1 17 12 17 1 18 12 23 am 19 13 15 ar 20 13 32 ar 21 13 36 1 22 14 16 ar 23 14 32 ar 24 15 16 ar 25 17 18 1 26 17 19 1 27 20 21 2 28 20 25 1 29 21 22 1 30 21 24 1 31 23 27 1 32 27 28 1 33 27 29 1 34 28 30 ar 35 28 31 ar 36 30 33 ar 37 31 34 ar 38 33 35 ar 39 34 35 ar 40 10 37 1 41 12 38 1 42 14 39 1 43 18 40 1 44 22 41 1 45 22 42 1 46 24 43 1 47 24 44 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 30 49 1 53 31 50 1 54 33 51 1 55 34 52 1 56 36 53 1 57 36 54 1 58 36 55 1 @MOLECULE FDBD01312 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8607 -0.9241 0.0002 O.2 1 UNK -0.4594 2 O1 1.9435 -1.3797 0.0008 O.2 1 UNK -0.5179 3 O2 4.2254 -1.5255 -0.0014 O.2 1 UNK -0.1910 4 C 0.8796 0.8216 0.0008 C.ar 1 UNK 0.0749 5 C1 -1.5554 0.9189 0.0002 C.ar 1 UNK 0.0218 6 C2 -1.5757 -0.4707 0.0007 C.ar 1 UNK 0.1467 7 C3 -0.4353 -1.2660 0.0012 C.ar 1 UNK 0.0882 8 C4 0.7820 -0.5735 0.0010 C.ar 1 UNK 0.2806 9 C5 -0.3086 1.5777 0.0004 C.ar 1 UNK -0.0349 10 C6 2.2181 1.4325 0.0002 C.ar 1 UNK -0.0223 11 C7 -2.9163 1.3247 -0.0007 C.ar 1 UNK -0.0132 12 C8 -3.6650 0.1708 -0.0005 C.ar 1 UNK 0.1033 13 C9 -0.4929 -2.7550 0.0003 C.3 1 UNK -0.0275 14 C10 3.2982 0.6387 -0.0011 C.ar 1 UNK 0.0840 15 C11 2.3595 2.9271 0.0005 C.3 1 UNK -0.0384 16 C12 3.2154 -0.8305 -0.0011 C.ar 1 UNK 0.4815 17 C13 -5.1117 -0.0869 -0.0015 C.3 1 UNK -0.0063 18 H 1.8504 -2.3121 0.0020 H 1 UNK 0.5656 19 H1 -0.2670 2.6089 0.0003 H 1 UNK 0.0633 20 H2 -3.2728 2.2932 -0.0014 H 1 UNK 0.0658 21 H3 -1.5147 -3.0724 0.0006 H 1 UNK 0.0282 22 H4 -0.0022 -3.1314 0.8735 H 1 UNK 0.0282 23 H5 -0.0031 -3.1304 -0.8738 H 1 UNK 0.0282 24 H6 4.2317 1.0786 -0.0022 H 1 UNK 0.0750 25 H7 1.3888 3.3772 0.0016 H 1 UNK 0.0278 26 H8 2.8944 3.2349 -0.8736 H 1 UNK 0.0278 27 H9 2.8961 3.2344 0.8737 H 1 UNK 0.0278 28 H10 -5.2859 -1.1426 -0.0009 H 1 UNK 0.0308 29 H11 -5.5506 0.3465 -0.8758 H 1 UNK 0.0308 30 H12 -5.5520 0.3478 0.8715 H 1 UNK 0.0308 @BOND 1 1 6 ar 2 1 12 ar 3 2 8 ar 4 2 16 ar 5 3 16 2 6 4 8 ar 7 4 9 ar 8 4 10 ar 9 5 6 ar 10 5 9 ar 11 5 11 ar 12 6 7 ar 13 7 8 ar 14 7 13 1 15 10 14 ar 16 10 15 1 17 11 12 ar 18 12 17 1 19 14 16 ar 20 2 18 1 21 9 19 1 22 11 20 1 23 13 21 1 24 13 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 15 27 1 30 17 28 1 31 17 29 1 32 17 30 1 @MOLECULE FDBD01313 23 25 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3484 0.9498 2.1094 S.2 1 UNK -0.0169 2 P -0.0615 0.0526 0.3907 P.3 1 UNK 0.1283 3 N -1.3578 0.1092 -0.6574 N.3 1 UNK -0.2514 4 N1 0.2829 -1.5760 0.4968 N.3 1 UNK -0.2514 5 N2 1.2002 0.6587 -0.5169 N.3 1 UNK -0.2514 6 C -2.5494 -0.6123 -0.2417 C.3 1 UNK 0.0185 7 C1 -2.5054 0.8877 -0.2208 C.3 1 UNK 0.0185 8 C2 0.6365 -2.2383 -0.7481 C.3 1 UNK 0.0185 9 C3 1.6727 -1.9546 0.2999 C.3 1 UNK 0.0185 10 C4 1.0376 2.0148 -1.0142 C.3 1 UNK 0.0185 11 C5 1.9926 1.7084 0.1022 C.3 1 UNK 0.0185 12 H -2.5520 -1.1632 0.6756 H 1 UNK 0.0443 13 H1 -3.1865 -1.3506 -0.6822 H 1 UNK 0.0443 14 H2 -3.0736 1.4524 -0.9301 H 1 UNK 0.0443 15 H3 -2.6777 1.6456 0.5145 H 1 UNK 0.0443 16 H4 0.6372 -1.6907 -1.6673 H 1 UNK 0.0443 17 H5 0.2995 -3.1086 -1.2715 H 1 UNK 0.0443 18 H6 2.0974 -2.7562 0.8673 H 1 UNK 0.0443 19 H7 2.6130 -1.4445 0.3244 H 1 UNK 0.0443 20 H8 0.1355 2.5554 -0.8172 H 1 UNK 0.0443 21 H9 1.1090 2.4903 -1.9701 H 1 UNK 0.0443 22 H10 3.0484 1.7549 -0.0651 H 1 UNK 0.0443 23 H11 2.1391 2.0654 1.1002 H 1 UNK 0.0443 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 7 1 12 8 9 1 13 10 11 1 14 6 12 1 15 6 13 1 16 7 14 1 17 7 15 1 18 8 16 1 19 8 17 1 20 9 18 1 21 9 19 1 22 10 20 1 23 10 21 1 24 11 22 1 25 11 23 1 @MOLECULE FDBD01314 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7620 1.4607 -0.3529 O.3 1 UNK -0.3887 2 O1 -4.9267 -1.4867 0.8742 O.3 1 UNK -0.3892 3 O2 6.1145 -0.0248 -0.3375 O.3 1 UNK -0.5068 4 C -2.3830 0.7939 -0.2188 C.3 1 UNK -0.0005 5 C1 -1.7765 -0.5484 0.2415 C.3 1 UNK -0.0274 6 C2 -0.3014 -0.6766 -0.1394 C.3 1 UNK -0.0304 7 C3 0.4977 0.4622 0.5642 C.3 1 UNK -0.0125 8 C4 -3.8347 0.5771 0.2524 C.3 1 UNK 0.0867 9 C5 -1.6367 1.9243 0.5007 C.3 1 UNK -0.0444 10 C6 -2.7741 -1.5894 -0.2683 C.3 1 UNK -0.0207 11 C7 -4.1398 -0.8837 -0.1447 C.3 1 UNK 0.0819 12 C8 -0.1170 1.8542 0.2570 C.3 1 UNK -0.0454 13 C9 0.2952 -2.0257 0.2669 C.3 1 UNK -0.0454 14 C10 -2.3376 1.0389 -1.7479 C.3 1 UNK -0.0569 15 C11 1.9938 0.3401 0.2870 C.ar 1 UNK -0.0406 16 C12 1.7198 -2.1443 -0.2665 C.3 1 UNK -0.0270 17 C13 2.5586 -0.9066 -0.0617 C.ar 1 UNK -0.0405 18 C14 2.8576 1.4367 0.4564 C.ar 1 UNK -0.0546 19 C15 3.9437 -1.0117 -0.2798 C.ar 1 UNK -0.0167 20 C16 4.2329 1.3163 0.2449 C.ar 1 UNK -0.0199 21 C17 4.7758 0.0936 -0.1275 C.ar 1 UNK 0.1171 22 H -4.5564 2.3725 -0.0935 H 1 UNK 0.2099 23 H1 -5.7801 -1.0299 0.9366 H 1 UNK 0.2099 24 H2 6.4781 -0.8511 -0.5887 H 1 UNK 0.2921 25 H3 -1.6798 -0.6749 1.2996 H 1 UNK 0.0311 26 H4 -0.2327 -0.6023 -1.2046 H 1 UNK 0.0310 27 H5 0.4064 0.3521 1.6246 H 1 UNK 0.0352 28 H6 -3.9295 0.7694 1.3007 H 1 UNK 0.0624 29 H7 -1.8226 1.8477 1.5516 H 1 UNK 0.0272 30 H8 -1.9924 2.8562 0.1135 H 1 UNK 0.0272 31 H9 -2.7454 -2.4722 0.3356 H 1 UNK 0.0294 32 H10 -2.5632 -1.9094 -1.2673 H 1 UNK 0.0294 33 H11 -4.6842 -0.9497 -1.0635 H 1 UNK 0.0619 34 H12 0.0722 2.0885 -0.7698 H 1 UNK 0.0271 35 H13 0.3407 2.5538 0.9248 H 1 UNK 0.0271 36 H14 -0.3026 -2.8149 -0.1390 H 1 UNK 0.0271 37 H15 0.3113 -2.0971 1.3344 H 1 UNK 0.0271 38 H16 -2.8580 0.2509 -2.2510 H 1 UNK 0.0236 39 H17 -1.3193 1.0600 -2.0757 H 1 UNK 0.0236 40 H18 -2.8042 1.9751 -1.9731 H 1 UNK 0.0236 41 H19 1.6700 -2.3468 -1.3160 H 1 UNK 0.0313 42 H20 2.1912 -2.9315 0.2840 H 1 UNK 0.0313 43 H21 2.4677 2.3483 0.7426 H 1 UNK 0.0622 44 H22 4.3484 -1.9199 -0.5563 H 1 UNK 0.0657 45 H23 4.8466 2.1372 0.3656 H 1 UNK 0.0654 @BOND 1 1 8 1 2 2 11 1 3 3 21 1 4 4 5 1 5 4 8 1 6 4 9 1 7 4 14 1 8 5 6 1 9 5 10 1 10 6 7 1 11 6 13 1 12 7 12 1 13 7 15 1 14 8 11 1 15 9 12 1 16 10 11 1 17 13 16 1 18 15 17 ar 19 15 18 ar 20 16 17 1 21 17 19 ar 22 18 20 ar 23 19 21 ar 24 20 21 ar 25 1 22 1 26 2 23 1 27 3 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 20 45 1 @MOLECULE FDBD01315 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.4962 -0.1717 0.7514 S.3 1 UNK 0.0425 2 O -6.0490 -1.2741 0.1687 O.2 1 UNK -0.2968 3 O1 4.6997 0.0692 -0.6673 O.3 1 UNK -0.3605 4 O2 7.0489 0.1809 0.3918 O.3 1 UNK -0.2589 5 O3 5.0318 0.8000 1.7243 O.2 1 UNK -0.3360 6 O4 5.4337 -1.5892 1.0570 O.2 1 UNK -0.3360 7 C -3.1884 0.6662 -0.1808 C.3 1 UNK -0.0252 8 C1 -3.7117 -0.6512 0.4289 C.3 1 UNK 0.0293 9 C2 -1.6769 0.7969 -0.0011 C.3 1 UNK -0.0302 10 C3 -0.9911 -0.3689 -0.7795 C.3 1 UNK -0.0124 11 C4 -3.1123 -1.8050 -0.3676 C.3 1 UNK -0.0401 12 C5 -4.1212 1.7333 0.3806 C.3 1 UNK -0.0424 13 C6 -1.5721 -1.7482 -0.3623 C.3 1 UNK -0.0450 14 C7 -1.1298 2.1283 -0.5175 C.3 1 UNK -0.0454 15 C8 -5.1979 -0.3987 0.2512 C.2 1 UNK 0.1395 16 C9 -5.5066 1.0890 0.2221 C.3 1 UNK 0.0067 17 C10 -3.4766 -0.8388 1.9395 C.3 1 UNK -0.0526 18 C11 0.5294 -0.2590 -0.7122 C.ar 1 UNK -0.0406 19 C12 0.3559 2.2407 -0.1877 C.3 1 UNK -0.0270 20 C13 1.1477 0.9884 -0.4755 C.ar 1 UNK -0.0404 21 C14 1.3517 -1.3702 -0.9707 C.ar 1 UNK -0.0545 22 C15 2.5506 1.0815 -0.4520 C.ar 1 UNK -0.0137 23 C16 2.7440 -1.2620 -0.9524 C.ar 1 UNK -0.0168 24 C17 3.3439 -0.0374 -0.6888 C.ar 1 UNK 0.1550 25 H -3.2348 0.7487 -1.2466 H 1 UNK 0.0313 26 H1 -1.4658 0.7551 1.0470 H 1 UNK 0.0310 27 H2 -1.2257 -0.2809 -1.8197 H 1 UNK 0.0352 28 H3 -3.4597 -1.7486 -1.3781 H 1 UNK 0.0275 29 H4 -3.4180 -2.7241 0.0870 H 1 UNK 0.0275 30 H5 -4.0514 2.6411 -0.1815 H 1 UNK 0.0272 31 H6 -3.8937 2.0076 1.3895 H 1 UNK 0.0272 32 H7 -1.2302 -1.9726 0.6265 H 1 UNK 0.0271 33 H8 -1.2328 -2.4597 -1.0859 H 1 UNK 0.0271 34 H9 -1.6587 2.9338 -0.0524 H 1 UNK 0.0271 35 H10 -1.2603 2.1757 -1.5785 H 1 UNK 0.0271 36 H11 -5.9573 1.3700 -0.7068 H 1 UNK 0.0342 37 H12 -6.2005 1.3903 0.9788 H 1 UNK 0.0342 38 H13 -2.4376 -1.0208 2.1188 H 1 UNK 0.0239 39 H14 -4.0501 -1.6718 2.2890 H 1 UNK 0.0239 40 H15 -3.7788 0.0458 2.4601 H 1 UNK 0.0239 41 H16 0.4527 2.4676 0.8535 H 1 UNK 0.0313 42 H17 0.7543 3.0090 -0.8170 H 1 UNK 0.0313 43 H18 0.9179 -2.2834 -1.1780 H 1 UNK 0.0622 44 H19 2.9977 1.9909 -0.2567 H 1 UNK 0.0658 45 H20 3.3279 -2.0931 -1.1350 H 1 UNK 0.0655 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 15 2 6 3 24 1 7 7 8 1 8 7 9 1 9 7 12 1 10 8 11 1 11 8 15 1 12 8 17 1 13 9 10 1 14 9 14 1 15 10 13 1 16 10 18 1 17 11 13 1 18 12 16 1 19 14 19 1 20 15 16 1 21 18 20 ar 22 18 21 ar 23 19 20 1 24 20 22 ar 25 21 23 ar 26 22 24 ar 27 23 24 ar 28 7 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 19 42 1 46 21 43 1 47 22 44 1 48 23 45 1 @MOLECULE FDBD01316 59 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0165 0.9224 1.3742 O.3 1 UNK -0.3760 2 O1 -4.7676 -0.1208 -0.4465 O.3 1 UNK -0.4888 3 C 3.6935 0.4393 0.6606 C.3 1 UNK 0.0111 4 C1 3.1330 -0.7626 -0.1331 C.3 1 UNK -0.0286 5 C2 1.6187 -0.9164 0.0267 C.3 1 UNK -0.0305 6 C3 5.2201 0.2614 0.4004 C.3 1 UNK 0.1317 7 C4 0.9209 0.3683 -0.5126 C.3 1 UNK -0.0125 8 C5 3.0335 1.7197 0.1187 C.3 1 UNK -0.0433 9 C6 4.0368 -1.9193 0.2859 C.3 1 UNK -0.0458 10 C7 1.4945 1.6427 0.1614 C.3 1 UNK -0.0453 11 C8 5.4167 -1.2718 0.5253 C.3 1 UNK -0.0118 12 C9 1.0713 -2.1318 -0.7255 C.3 1 UNK -0.0454 13 C10 3.4180 0.3609 2.1917 C.3 1 UNK -0.0558 14 C11 -0.5991 0.2373 -0.4585 C.ar 1 UNK -0.0406 15 C12 -0.4091 -2.3148 -0.4056 C.3 1 UNK -0.0270 16 C13 -1.2095 -1.0361 -0.4504 C.ar 1 UNK -0.0405 17 C14 5.6538 0.7134 -0.9363 C.1 1 UNK -0.0704 18 C15 -1.4295 1.3713 -0.5054 C.ar 1 UNK -0.0546 19 C16 -2.6116 -1.1411 -0.4340 C.ar 1 UNK -0.0165 20 C17 -2.8210 1.2524 -0.4987 C.ar 1 UNK -0.0196 21 C18 -3.4126 -0.0032 -0.4576 C.ar 1 UNK 0.1212 22 C19 6.0064 1.0806 -2.0234 C.1 1 UNK -0.1163 23 C20 -5.4619 0.4867 0.6359 C.3 1 UNK 0.1002 24 C21 -6.3010 -0.5615 1.3503 C.3 1 UNK -0.0158 25 C22 -6.5047 1.4639 0.1148 C.3 1 UNK -0.0158 26 C23 -7.5467 -0.7146 0.4786 C.3 1 UNK -0.0496 27 C24 -7.6596 0.5736 -0.3370 C.3 1 UNK -0.0496 28 H 5.7456 0.6375 2.2610 H 1 UNK 0.2114 29 H1 3.1744 -0.6665 -1.1980 H 1 UNK 0.0310 30 H2 1.4154 -1.0609 1.0672 H 1 UNK 0.0310 31 H3 1.1479 0.4815 -1.5521 H 1 UNK 0.0352 32 H4 3.3435 1.8649 -0.8951 H 1 UNK 0.0272 33 H5 3.3395 2.5357 0.7395 H 1 UNK 0.0272 34 H6 4.0942 -2.6536 -0.4903 H 1 UNK 0.0269 35 H7 3.6706 -2.4247 1.1551 H 1 UNK 0.0269 36 H8 1.1829 1.6543 1.1849 H 1 UNK 0.0271 37 H9 1.1215 2.4835 -0.3852 H 1 UNK 0.0271 38 H10 5.7749 -1.5188 1.5029 H 1 UNK 0.0303 39 H11 6.1351 -1.6258 -0.1843 H 1 UNK 0.0303 40 H12 1.6100 -3.0066 -0.4265 H 1 UNK 0.0271 41 H13 1.1886 -1.9778 -1.7778 H 1 UNK 0.0271 42 H14 3.8689 -0.5238 2.5904 H 1 UNK 0.0236 43 H15 2.3622 0.3314 2.3631 H 1 UNK 0.0236 44 H16 3.8336 1.2212 2.6734 H 1 UNK 0.0236 45 H17 -0.4922 -2.7295 0.5773 H 1 UNK 0.0313 46 H18 -0.8115 -2.9584 -1.1597 H 1 UNK 0.0313 47 H19 -1.0022 2.3098 -0.5456 H 1 UNK 0.0622 48 H20 -3.0523 -2.0738 -0.4041 H 1 UNK 0.0657 49 H21 -3.4105 2.0991 -0.5243 H 1 UNK 0.0654 50 H22 6.2984 1.3847 -2.9236 H 1 UNK 0.1229 51 H23 -4.7264 0.9520 1.2583 H 1 UNK 0.0733 52 H24 -6.5653 -0.2291 2.3324 H 1 UNK 0.0301 53 H25 -5.7766 -1.4857 1.4759 H 1 UNK 0.0301 54 H26 -6.1176 2.0295 -0.7069 H 1 UNK 0.0301 55 H27 -6.8026 2.1780 0.8538 H 1 UNK 0.0301 56 H28 -8.4145 -0.8425 1.0914 H 1 UNK 0.0266 57 H29 -7.4741 -1.5725 -0.1568 H 1 UNK 0.0266 58 H30 -7.5767 0.3598 -1.3821 H 1 UNK 0.0266 59 H31 -8.6045 1.0516 -0.1836 H 1 UNK 0.0266 @BOND 1 1 6 1 2 2 21 1 3 2 23 1 4 3 4 1 5 3 6 1 6 3 8 1 7 3 13 1 8 4 5 1 9 4 9 1 10 5 7 1 11 5 12 1 12 6 11 1 13 6 17 1 14 7 10 1 15 7 14 1 16 8 10 1 17 9 11 1 18 12 15 1 19 14 16 ar 20 14 18 ar 21 15 16 1 22 16 19 ar 23 17 22 3 24 18 20 ar 25 19 21 ar 26 20 21 ar 27 23 24 1 28 23 25 1 29 24 26 1 30 25 27 1 31 26 27 1 32 1 28 1 33 4 29 1 34 5 30 1 35 7 31 1 36 8 32 1 37 8 33 1 38 9 34 1 39 9 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 13 44 1 49 15 45 1 50 15 46 1 51 18 47 1 52 19 48 1 53 20 49 1 54 22 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 @MOLECULE FDBD01317 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 I 3.5657 0.3083 -2.6174 I 1 UNK -0.0412 2 I1 -0.9849 1.3595 -1.5839 I 1 UNK -0.0412 3 I2 1.7423 -1.5392 2.9286 I 1 UNK -0.0418 4 I3 -4.0109 -3.1244 1.2854 I 1 UNK -0.0418 5 I4 3.2987 4.1536 2.1429 I 1 UNK -0.0431 6 I5 -6.3693 2.3411 1.1660 I 1 UNK -0.0431 7 O 3.9805 -2.9181 1.0586 O.2 1 UNK -0.2755 8 O1 -2.8090 -3.1819 -1.6997 O.2 1 UNK -0.2755 9 O2 2.7798 3.7344 -1.5186 O.co2 1 UNK -0.5446 10 O3 -3.0027 3.7243 0.3995 O.co2 1 UNK -0.5446 11 O4 4.9843 3.3715 -1.1001 O.co2 1 UNK -0.5446 12 O5 -4.0685 3.4021 -1.5822 O.co2 1 UNK -0.5446 13 N 2.5181 -1.6253 -0.2470 N.am 1 UNK -0.2838 14 N1 -1.6873 -1.5731 -0.4150 N.am 1 UNK -0.2838 15 C 1.4257 -4.6891 -0.0698 C.3 1 UNK -0.0443 16 C1 0.1363 -3.8585 0.0173 C.3 1 UNK -0.0443 17 C2 2.6526 -3.9843 -0.6437 C.3 1 UNK 0.0243 18 C3 -0.4570 -3.4437 -1.3310 C.3 1 UNK 0.0243 19 C4 3.1376 -2.7976 0.1760 C.2 1 UNK 0.2172 20 C5 -1.7943 -2.7305 -1.1748 C.2 1 UNK 0.2172 21 C6 2.7027 -0.3193 0.2634 C.ar 1 UNK 0.0606 22 C7 -2.7247 -0.6719 -0.0727 C.ar 1 UNK 0.0606 23 C8 3.1536 0.7057 -0.5680 C.ar 1 UNK 0.0454 24 C9 -2.6555 0.6650 -0.4642 C.ar 1 UNK 0.0454 25 C10 2.4302 -0.0592 1.6064 C.ar 1 UNK 0.0366 26 C11 -3.8206 -1.1285 0.6596 C.ar 1 UNK 0.0366 27 C12 3.3322 1.9910 -0.0565 C.ar 1 UNK 0.0254 28 C13 -3.6822 1.5456 -0.1233 C.ar 1 UNK 0.0254 29 C14 2.6087 1.2262 2.1179 C.ar 1 UNK -0.0330 30 C15 -4.8475 -0.2480 1.0003 C.ar 1 UNK -0.0330 31 C16 3.0598 2.2512 1.2865 C.ar 1 UNK 0.0243 32 C17 -4.7782 1.0890 0.6089 C.ar 1 UNK 0.0243 33 C18 3.8043 3.0741 -0.9199 C.2 1 UNK 0.0737 34 C19 -3.6204 2.9500 -0.5294 C.2 1 UNK 0.0737 35 H 1.8764 -1.7157 -0.9881 H 1 UNK 0.1549 36 H1 -0.7892 -1.3544 -0.0762 H 1 UNK 0.1549 37 H2 1.2228 -5.5409 -0.6848 H 1 UNK 0.0270 38 H3 1.6810 -4.9227 0.9427 H 1 UNK 0.0270 39 H4 0.3507 -2.9698 0.5733 H 1 UNK 0.0270 40 H5 -0.5932 -4.4861 0.4851 H 1 UNK 0.0270 41 H6 2.4093 -3.6355 -1.6256 H 1 UNK 0.0358 42 H7 3.4461 -4.7021 -0.6403 H 1 UNK 0.0358 43 H8 -0.6010 -4.3196 -1.9285 H 1 UNK 0.0358 44 H9 0.2261 -2.7640 -1.7960 H 1 UNK 0.0358 45 H10 2.4070 1.4188 3.1115 H 1 UNK 0.0639 46 H11 -5.6584 -0.5858 1.5419 H 1 UNK 0.0639 @BOND 1 1 23 1 2 2 24 1 3 3 25 1 4 4 26 1 5 5 31 1 6 6 32 1 7 7 19 2 8 8 20 2 9 9 33 ar 10 10 34 ar 11 11 33 ar 12 12 34 ar 13 13 19 am 14 13 21 1 15 14 20 am 16 14 22 1 17 15 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 21 23 ar 23 21 25 ar 24 22 24 ar 25 22 26 ar 26 23 27 ar 27 24 28 ar 28 25 29 ar 29 26 30 ar 30 27 31 ar 31 27 33 1 32 28 32 ar 33 28 34 1 34 29 31 ar 35 30 32 ar 36 13 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 29 45 1 47 30 46 1 @MOLECULE FDBD01318 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.2618 1.9290 0.0715 S.O2 1 UNK 0.0404 2 O 0.5587 1.0526 0.7099 O.3 1 UNK -0.4541 3 O1 -3.7393 3.1599 -0.5302 O.2 1 UNK -0.1555 4 O2 -4.1572 0.8043 0.2581 O.2 1 UNK -0.1555 5 O3 -0.4502 -4.7175 -0.1835 O.2 1 UNK -0.3961 6 O4 1.2473 -3.8532 0.9078 O.2 1 UNK -0.1300 7 N -1.8271 1.4455 -0.7477 N.pl3 1 UNK -0.2173 8 N1 0.1826 -3.7269 0.2558 N.4 1 UNK 0.0061 9 C -1.3089 0.1391 -0.4860 C.ar 1 UNK 0.0900 10 C1 -0.1275 -0.0258 0.2369 C.ar 1 UNK 0.1528 11 C2 -1.9968 -0.9770 -0.9623 C.ar 1 UNK -0.0336 12 C3 0.3662 -1.3068 0.4835 C.ar 1 UNK 0.0126 13 C4 -0.3214 -2.4230 0.0070 C.ar 1 UNK 0.1252 14 C5 -1.5030 -2.2580 -0.7159 C.ar 1 UNK -0.0296 15 C6 -2.5873 2.3590 1.6603 C.3 1 UNK 0.0736 16 C7 1.8602 1.2272 0.2732 C.ar 1 UNK 0.1285 17 C8 2.1469 1.0737 -1.0717 C.ar 1 UNK -0.0193 18 C9 2.8427 1.5498 1.1923 C.ar 1 UNK -0.0193 19 C10 3.4589 1.2487 -1.5118 C.ar 1 UNK -0.0583 20 C11 4.1546 1.7250 0.7524 C.ar 1 UNK -0.0583 21 C12 4.4627 1.5743 -0.5997 C.ar 1 UNK -0.0615 22 H -0.1305 -5.5844 -0.0276 H 1 UNK 0.3292 23 H1 -1.3760 2.0517 -1.3788 H 1 UNK 0.1734 24 H2 -2.8710 -0.8550 -1.4970 H 1 UNK 0.0638 25 H3 1.2402 -1.4288 1.0185 H 1 UNK 0.0678 26 H4 -2.0118 -3.0838 -1.0684 H 1 UNK 0.0641 27 H5 -3.3751 2.6893 2.3047 H 1 UNK 0.0482 28 H6 -1.8700 3.1442 1.5426 H 1 UNK 0.0482 29 H7 -2.1111 1.5022 2.0893 H 1 UNK 0.0482 30 H8 1.3992 0.8327 -1.7410 H 1 UNK 0.0654 31 H9 2.6077 1.6595 2.1912 H 1 UNK 0.0654 32 H10 3.6869 1.1373 -2.5121 H 1 UNK 0.0619 33 H11 4.8973 1.9661 1.4272 H 1 UNK 0.0619 34 H12 5.4334 1.7037 -0.9252 H 1 UNK 0.0618 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 15 1 5 2 10 1 6 2 16 1 7 5 8 1 8 6 8 2 9 7 9 1 10 8 13 1 11 9 10 ar 12 9 11 ar 13 10 12 ar 14 11 14 ar 15 12 13 ar 16 13 14 ar 17 16 17 ar 18 16 18 ar 19 17 19 ar 20 18 20 ar 21 19 21 ar 22 20 21 ar 23 5 22 1 24 7 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 17 30 1 32 18 31 1 33 19 32 1 34 20 33 1 35 21 34 1 @MOLECULE FDBD01319 120 127 0 0 0 SMALL USER_CHARGES @ATOM 1 S 22.9308 -8.3743 -0.4569 S.3 1 UNK -0.0505 2 S1 0.5923 5.7016 -0.2582 S.3 1 UNK -0.0505 3 S2 17.6570 -12.5975 0.6194 S.3 1 UNK -0.0506 4 S3 -0.6749 12.4249 -0.3385 S.3 1 UNK -0.0506 5 S4 22.8398 -13.7597 0.3415 S.3 1 UNK -0.0511 6 S5 -4.1233 8.3993 0.1371 S.3 1 UNK -0.0511 7 O 24.3504 -8.7729 -0.5345 O.3 1 UNK -0.7201 8 O1 1.5049 5.5541 0.8752 O.3 1 UNK -0.7201 9 O2 17.9439 -13.5169 -0.4828 O.3 1 UNK -0.7201 10 O3 -1.4149 12.4931 0.9225 O.3 1 UNK -0.7201 11 O4 22.5738 -7.7681 -1.7252 O.2 1 UNK -0.1803 12 O5 22.7964 -7.4331 0.6386 O.2 1 UNK -0.1803 13 O6 1.2876 5.5356 -1.5201 O.2 1 UNK -0.1803 14 O7 -0.4028 4.6511 -0.1634 O.2 1 UNK -0.1803 15 O8 23.2000 -13.9502 1.7493 O.3 1 UNK -0.7202 16 O9 -4.7176 8.3154 -1.1996 O.3 1 UNK -0.7202 17 O10 16.2255 -12.3832 0.7065 O.2 1 UNK -0.1803 18 O11 18.1345 -13.1719 1.8622 O.2 1 UNK -0.1803 19 O12 0.1853 13.5865 -0.4552 O.2 1 UNK -0.1803 20 O13 -1.6114 12.4063 -1.4453 O.2 1 UNK -0.1803 21 O14 22.0027 -14.8598 -0.0966 O.2 1 UNK -0.1803 22 O15 24.0437 -13.7155 -0.4651 O.2 1 UNK -0.1803 23 O16 -4.5827 9.6066 0.7961 O.2 1 UNK -0.1803 24 O17 -4.5171 7.2410 0.9154 O.2 1 UNK -0.1803 25 O18 18.5631 -6.0631 -0.0595 O.2 1 UNK -0.2699 26 O19 4.5741 8.4670 0.2424 O.2 1 UNK -0.2699 27 O20 17.9002 -1.9567 -0.3778 O.2 1 UNK -0.2699 28 O21 8.2675 6.9007 1.4565 O.2 1 UNK -0.2699 29 O22 15.1496 4.2546 0.8515 O.2 1 UNK -0.2522 30 N 20.4028 -7.3601 -0.3543 N.am 1 UNK -0.2809 31 N1 2.6685 7.4555 -0.4497 N.am 1 UNK -0.2809 32 N2 20.0260 -1.2164 -0.6600 N.am 1 UNK -0.2813 33 N3 8.2151 4.9063 0.3812 N.am 1 UNK -0.2813 34 N4 14.9382 2.1457 0.0970 N.am 1 UNK -0.2692 35 N5 13.0857 3.3835 0.6295 N.am 1 UNK -0.2692 36 C 20.5506 -9.7918 -0.0362 C.ar 1 UNK 0.0291 37 C1 0.4497 8.4998 -0.2976 C.ar 1 UNK 0.0291 38 C2 19.8742 -11.0032 0.1941 C.ar 1 UNK 0.0113 39 C3 -0.3036 9.6869 -0.2679 C.ar 1 UNK 0.0113 40 C4 21.9535 -9.8311 -0.1605 C.ar 1 UNK 0.0879 41 C5 -0.2388 7.2746 -0.2018 C.ar 1 UNK 0.0879 42 C6 18.4825 -11.0533 0.3279 C.ar 1 UNK 0.0845 43 C7 0.3029 10.9436 -0.3698 C.ar 1 UNK 0.0845 44 C8 19.7828 -8.6169 -0.1268 C.ar 1 UNK 0.0433 45 C9 1.8461 8.6113 -0.4196 C.ar 1 UNK 0.0433 46 C10 20.5696 -12.2102 0.2990 C.ar 1 UNK -0.0282 47 C11 -1.6939 9.6556 -0.1345 C.ar 1 UNK -0.0282 48 C12 21.9554 -12.2388 0.1693 C.ar 1 UNK 0.0790 49 C13 -2.3623 8.4404 -0.0122 C.ar 1 UNK 0.0790 50 C14 22.6375 -11.0447 -0.0524 C.ar 1 UNK -0.0133 51 C15 -1.6282 7.2574 -0.0552 C.ar 1 UNK -0.0133 52 C16 17.7323 -9.8828 0.2333 C.ar 1 UNK -0.0355 53 C17 1.6874 11.0394 -0.4976 C.ar 1 UNK -0.0355 54 C18 18.3923 -8.6772 0.0052 C.ar 1 UNK -0.0380 55 C19 2.4453 9.8704 -0.5197 C.ar 1 UNK -0.0380 56 C20 19.7534 -6.1764 -0.3059 C.2 1 UNK 0.2483 57 C21 3.9799 7.4675 -0.1291 C.2 1 UNK 0.2483 58 C22 20.5432 -4.9147 -0.5668 C.ar 1 UNK 0.0388 59 C23 4.7560 6.1747 -0.2268 C.ar 1 UNK 0.0388 60 C24 19.9184 -3.6660 -0.5089 C.ar 1 UNK -0.0281 61 C25 6.1084 6.1385 0.1226 C.ar 1 UNK -0.0281 62 C26 20.6462 -2.4929 -0.7315 C.ar 1 UNK 0.0373 63 C27 6.8387 4.9495 0.0316 C.ar 1 UNK 0.0373 64 C28 21.9057 -4.9916 -0.8662 C.ar 1 UNK -0.0493 65 C29 4.1262 5.0077 -0.6670 C.ar 1 UNK -0.0493 66 C30 22.0102 -2.5796 -1.0260 C.ar 1 UNK -0.0292 67 C31 6.2024 3.7880 -0.4162 C.ar 1 UNK -0.0292 68 C32 22.6386 -3.8254 -1.0964 C.ar 1 UNK -0.0564 69 C33 4.8490 3.8163 -0.7624 C.ar 1 UNK -0.0564 70 C34 22.8244 -1.3134 -1.2729 C.3 1 UNK -0.0380 71 C35 6.9799 2.4806 -0.5303 C.3 1 UNK -0.0380 72 C36 18.6992 -1.0390 -0.4764 C.2 1 UNK 0.2483 73 C37 8.8370 5.8982 1.0549 C.2 1 UNK 0.2483 74 C38 18.1738 0.3751 -0.3873 C.ar 1 UNK 0.0388 75 C39 10.3167 5.7663 1.3319 C.ar 1 UNK 0.0388 76 C40 16.8094 0.6171 -0.2025 C.ar 1 UNK -0.0283 77 C41 11.0183 4.6440 0.8825 C.ar 1 UNK -0.0283 78 C42 16.3279 1.9250 -0.1005 C.ar 1 UNK 0.0355 79 C43 12.3919 4.5261 1.1116 C.ar 1 UNK 0.0355 80 C44 19.0604 1.4506 -0.4889 C.ar 1 UNK -0.0495 81 C45 10.9900 6.7675 2.0373 C.ar 1 UNK -0.0495 82 C46 17.2228 2.9951 -0.2012 C.ar 1 UNK -0.0404 83 C47 13.0574 5.5343 1.8162 C.ar 1 UNK -0.0404 84 C48 18.5858 2.7610 -0.3978 C.ar 1 UNK -0.0593 85 C49 12.3601 6.6515 2.2817 C.ar 1 UNK -0.0593 86 C50 14.4322 3.3157 0.5437 C.2 1 UNK 0.3081 87 H 21.3655 -7.3506 -0.5601 H 1 UNK 0.1552 88 H1 2.2616 6.6002 -0.7184 H 1 UNK 0.1552 89 H2 20.5943 -0.4174 -0.7491 H 1 UNK 0.1551 90 H3 8.7406 4.1158 0.1200 H 1 UNK 0.1551 91 H4 14.3141 1.4105 -0.1013 H 1 UNK 0.1564 92 H5 12.5589 2.6024 0.3438 H 1 UNK 0.1564 93 H6 20.0528 -13.0862 0.4737 H 1 UNK 0.0643 94 H7 -2.2285 10.5383 -0.1266 H 1 UNK 0.0643 95 H8 23.6659 -11.0566 -0.1383 H 1 UNK 0.0655 96 H9 -2.1189 6.3528 0.0225 H 1 UNK 0.0655 97 H10 16.7052 -9.9085 0.3306 H 1 UNK 0.0637 98 H11 2.1441 11.9616 -0.5747 H 1 UNK 0.0637 99 H12 17.8414 -7.8076 -0.0681 H 1 UNK 0.0637 100 H13 3.4711 9.9354 -0.6120 H 1 UNK 0.0637 101 H14 18.9094 -3.6090 -0.2997 H 1 UNK 0.0644 102 H15 6.5735 6.9990 0.4515 H 1 UNK 0.0644 103 H16 22.3711 -5.9113 -0.9173 H 1 UNK 0.0625 104 H17 3.1263 5.0260 -0.9218 H 1 UNK 0.0625 105 H18 23.6447 -3.8838 -1.3186 H 1 UNK 0.0621 106 H19 4.3827 2.9556 -1.0891 H 1 UNK 0.0621 107 H20 22.1894 -0.4572 -1.1800 H 1 UNK 0.0278 108 H21 23.2407 -1.3435 -2.2582 H 1 UNK 0.0278 109 H22 23.6142 -1.2514 -0.5537 H 1 UNK 0.0278 110 H23 7.9935 2.6408 -0.2271 H 1 UNK 0.0278 111 H24 6.9605 2.1415 -1.5450 H 1 UNK 0.0278 112 H25 6.5311 1.7425 0.1011 H 1 UNK 0.0278 113 H26 16.1525 -0.1765 -0.1409 H 1 UNK 0.0644 114 H27 10.5178 3.8962 0.3773 H 1 UNK 0.0644 115 H28 20.0675 1.2762 -0.6315 H 1 UNK 0.0625 116 H29 10.4740 7.5937 2.3781 H 1 UNK 0.0625 117 H30 16.8740 3.9637 -0.1298 H 1 UNK 0.0636 118 H31 14.0707 5.4523 1.9935 H 1 UNK 0.0636 119 H32 19.2408 3.5547 -0.4756 H 1 UNK 0.0618 120 H33 12.8563 7.3896 2.8051 H 1 UNK 0.0618 @BOND 1 1 7 1 2 1 11 2 3 1 12 2 4 40 1 1 5 2 8 1 6 2 13 2 7 2 14 2 8 41 2 1 9 3 9 1 10 3 17 2 11 3 18 2 12 42 3 1 13 4 10 1 14 4 19 2 15 4 20 2 16 43 4 1 17 5 15 1 18 5 21 2 19 5 22 2 20 48 5 1 21 6 16 1 22 6 23 2 23 6 24 2 24 49 6 1 25 56 25 2 26 57 26 2 27 72 27 2 28 73 28 2 29 86 29 2 30 30 44 1 31 56 30 am 32 31 45 1 33 57 31 am 34 32 62 1 35 72 32 am 36 33 63 1 37 73 33 am 38 34 78 1 39 86 34 am 40 79 35 1 41 35 86 am 42 36 38 ar 43 36 40 ar 44 44 36 ar 45 37 39 ar 46 37 41 ar 47 45 37 ar 48 38 42 ar 49 38 46 ar 50 39 43 ar 51 39 47 ar 52 40 50 ar 53 41 51 ar 54 52 42 ar 55 53 43 ar 56 44 54 ar 57 45 55 ar 58 46 48 ar 59 47 49 ar 60 50 48 ar 61 51 49 ar 62 54 52 ar 63 55 53 ar 64 58 56 1 65 59 57 1 66 60 58 ar 67 58 64 ar 68 61 59 ar 69 59 65 ar 70 62 60 ar 71 63 61 ar 72 62 66 ar 73 63 67 ar 74 68 64 ar 75 69 65 ar 76 66 68 ar 77 66 70 1 78 67 69 ar 79 67 71 1 80 74 72 1 81 75 73 1 82 76 74 ar 83 74 80 ar 84 77 75 ar 85 75 81 ar 86 78 76 ar 87 77 79 ar 88 78 82 ar 89 79 83 ar 90 80 84 ar 91 81 85 ar 92 82 84 ar 93 83 85 ar 94 30 87 1 95 31 88 1 96 32 89 1 97 33 90 1 98 34 91 1 99 35 92 1 100 46 93 1 101 47 94 1 102 50 95 1 103 51 96 1 104 52 97 1 105 53 98 1 106 54 99 1 107 55 100 1 108 60 101 1 109 61 102 1 110 64 103 1 111 65 104 1 112 68 105 1 113 69 106 1 114 70 107 1 115 70 108 1 116 70 109 1 117 71 110 1 118 71 111 1 119 71 112 1 120 76 113 1 121 77 114 1 122 80 115 1 123 81 116 1 124 82 117 1 125 83 118 1 126 84 119 1 127 85 120 1 @MOLECULE FDBD01320 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4626 -1.5480 -0.0918 N.4 1 UNK -0.1765 2 N1 3.0944 -3.6194 0.0204 N.4 1 UNK -0.3096 3 C 1.8700 -0.2944 -0.6594 C.3 1 UNK 0.2124 4 C1 0.3917 -0.1904 -0.4914 C.3 1 UNK 0.0251 5 C2 2.7138 0.9362 -0.2824 C.3 1 UNK 0.0251 6 C3 -0.3896 0.3565 -1.5095 C.3 1 UNK -0.0514 7 C4 -0.2096 -0.6399 0.6842 C.3 1 UNK -0.0514 8 C5 -2.3733 0.0046 -0.1763 C.3 1 UNK -0.0179 9 C6 3.8612 1.1801 -0.9936 C.3 1 UNK -0.0519 10 C7 2.2790 1.7320 0.7469 C.3 1 UNK -0.0519 11 C8 -1.7720 0.4541 -1.3518 C.3 1 UNK -0.0535 12 C9 -1.5921 -0.5424 0.8418 C.3 1 UNK -0.0535 13 C10 3.0015 -1.6424 1.1249 C.3 1 UNK 0.1895 14 C11 2.5189 -2.7140 -0.7393 C.3 1 UNK 0.2461 15 C12 -3.8075 0.1049 -0.0127 C.3 1 UNK -0.0179 16 C13 4.6260 2.2954 -0.6521 C.3 1 UNK -0.0613 17 C14 3.0438 2.8475 1.0883 C.3 1 UNK -0.0613 18 C15 3.3972 -2.9580 1.1841 C.3 1 UNK 0.0703 19 C16 4.2173 3.1291 0.3887 C.3 1 UNK -0.0617 20 C17 -4.3663 1.2512 0.5530 C.3 1 UNK -0.0540 21 C18 -4.6314 -0.9439 -0.4211 C.3 1 UNK -0.0540 22 C19 -5.7488 1.3482 0.7105 C.3 1 UNK -0.0612 23 C20 -6.0140 -0.8466 -0.2636 C.3 1 UNK -0.0612 24 C21 -6.5726 0.2994 0.3022 C.3 1 UNK -0.0617 25 H 3.2695 -4.5634 -0.1974 H 1 UNK 0.1705 26 H1 1.9386 -0.3417 -1.7261 H 1 UNK 0.1178 27 H2 0.0553 0.6889 -2.3794 H 1 UNK 0.0623 28 H3 0.3684 -1.0446 1.4373 H 1 UNK 0.0623 29 H4 4.1510 0.5545 -1.7615 H 1 UNK 0.0623 30 H5 1.4086 1.5111 1.2555 H 1 UNK 0.0623 31 H6 -2.3499 0.8589 -2.1049 H 1 UNK 0.0624 32 H7 -2.0370 -0.8749 1.7116 H 1 UNK 0.0624 33 H8 3.0977 -0.9088 1.8444 H 1 UNK 0.1392 34 H9 2.1636 -2.8799 -1.6939 H 1 UNK 0.1598 35 H10 5.4943 2.5037 -1.1695 H 1 UNK 0.0618 36 H11 2.7415 3.4644 1.8584 H 1 UNK 0.0618 37 H12 3.8613 -3.3915 1.9976 H 1 UNK 0.0869 38 H13 4.7831 3.9544 0.6412 H 1 UNK 0.0618 39 H14 -3.7568 2.0273 0.8549 H 1 UNK 0.0624 40 H15 -4.2181 -1.7918 -0.8398 H 1 UNK 0.0624 41 H16 -6.1622 2.1961 1.1292 H 1 UNK 0.0618 42 H17 -6.6236 -1.6226 -0.5657 H 1 UNK 0.0618 43 H18 -7.5955 0.3713 0.4187 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 13 1 3 1 14 1 4 2 14 1 5 2 18 1 6 3 4 1 7 3 5 1 8 4 6 1 9 4 7 1 10 5 9 1 11 5 10 1 12 6 11 1 13 7 12 1 14 8 11 1 15 8 12 1 16 8 15 1 17 9 16 1 18 10 17 1 19 13 18 1 20 15 20 1 21 15 21 1 22 16 19 1 23 17 19 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 24 1 28 2 25 1 29 3 26 1 30 6 27 1 31 7 28 1 32 9 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 24 43 1 @MOLECULE FDBD01321 80 84 0 0 0 SMALL USER_CHARGES @ATOM 1 F 1.3012 3.3532 1.0471 F 1 UNK -0.2057 2 F1 -0.0554 1.7227 0.3929 F 1 UNK -0.2057 3 O 6.0374 2.2576 1.3912 O.2 1 UNK -0.2755 4 N 7.1300 -0.4969 0.1753 N.4 1 UNK 0.2399 5 N1 3.5972 -2.5823 0.0788 N.ar 1 UNK -0.1619 6 N2 1.7053 -3.6463 -0.1937 N.ar 1 UNK -0.2208 7 N3 6.2899 1.8072 -0.8197 N.am 1 UNK -0.3081 8 N4 2.6288 -4.5412 0.1709 N.ar 1 UNK -0.1082 9 C 6.7971 -1.2875 1.3716 C.3 1 UNK -0.0143 10 C1 6.9297 -1.4683 -0.9122 C.3 1 UNK -0.0143 11 C2 4.5444 -1.5557 0.0983 C.3 1 UNK 0.1742 12 C3 5.2649 -1.4426 1.4651 C.3 1 UNK 0.0531 13 C4 5.4170 -1.5932 -1.1787 C.3 1 UNK 0.0531 14 C5 7.4274 -2.6732 1.1395 C.3 1 UNK -0.0043 15 C6 7.4684 -2.8150 -0.3923 C.3 1 UNK -0.0043 16 C7 8.5171 -0.0002 0.2040 C.3 1 UNK -0.0294 17 C8 8.5166 1.5358 0.3170 C.3 1 UNK 0.0101 18 C9 2.3073 -2.4413 -0.2546 C.ar 1 UNK 0.2785 19 C10 7.7008 2.1630 -0.8338 C.3 1 UNK 0.0532 20 C11 3.7941 -3.8844 0.3328 C.ar 1 UNK 0.2949 21 C12 1.6273 -1.1328 -0.6410 C.3 1 UNK 0.0576 22 C13 5.1137 -4.5326 0.7363 C.3 1 UNK 0.0421 23 C14 7.8748 3.6784 -0.8674 C.ar 1 UNK -0.0270 24 C15 4.1282 1.4987 0.2152 C.3 1 UNK 0.0359 25 C16 5.5748 1.8937 0.3213 C.2 1 UNK 0.2166 26 C17 1.7627 -0.9170 -2.1595 C.3 1 UNK -0.0515 27 C18 0.1369 -1.1922 -0.2573 C.3 1 UNK -0.0515 28 C19 3.4042 2.4741 -0.7357 C.3 1 UNK -0.0365 29 C20 3.4467 1.4934 1.6001 C.3 1 UNK -0.0365 30 C21 1.9180 2.0842 -0.8649 C.3 1 UNK 0.0114 31 C22 1.9623 1.1070 1.4590 C.3 1 UNK 0.0114 32 C23 1.2446 2.0989 0.5223 C.3 1 UNK 0.2490 33 C24 8.4063 4.2835 -2.0087 C.ar 1 UNK -0.0568 34 C25 7.5078 4.4634 0.2295 C.ar 1 UNK -0.0568 35 C26 8.5611 5.6715 -2.0583 C.ar 1 UNK -0.0614 36 C27 7.6551 5.8516 0.1790 C.ar 1 UNK -0.0614 37 C28 8.1816 6.4556 -0.9662 C.ar 1 UNK -0.0617 38 H 6.5626 0.3458 0.0839 H 1 UNK 0.2039 39 H1 0.7575 -3.8331 -0.3834 H 1 UNK 0.1946 40 H2 5.8543 1.5014 -1.6479 H 1 UNK 0.1493 41 H3 7.1528 -0.8267 2.2694 H 1 UNK 0.0853 42 H4 7.4247 -1.1737 -1.8139 H 1 UNK 0.0853 43 H5 4.0578 -0.6046 0.0388 H 1 UNK 0.1073 44 H6 4.8737 -0.5896 1.9792 H 1 UNK 0.0385 45 H7 5.0838 -2.3624 1.9808 H 1 UNK 0.0385 46 H8 5.2398 -2.5221 -1.6794 H 1 UNK 0.0385 47 H9 5.1370 -0.7453 -1.7682 H 1 UNK 0.0385 48 H10 6.8252 -3.4424 1.5762 H 1 UNK 0.0322 49 H11 8.3953 -2.7642 1.5864 H 1 UNK 0.0322 50 H12 8.4699 -2.9793 -0.7314 H 1 UNK 0.0322 51 H13 6.8948 -3.6479 -0.7419 H 1 UNK 0.0322 52 H14 9.0174 -0.2904 -0.6962 H 1 UNK 0.0815 53 H15 9.0253 -0.4173 1.0482 H 1 UNK 0.0815 54 H16 9.5242 1.8926 0.2693 H 1 UNK 0.0338 55 H17 8.0702 1.8138 1.2488 H 1 UNK 0.0338 56 H18 8.1018 1.7432 -1.7326 H 1 UNK 0.0550 57 H19 2.0926 -0.3209 -0.1222 H 1 UNK 0.0420 58 H20 5.8764 -3.7842 0.7919 H 1 UNK 0.0354 59 H21 5.3874 -5.2674 0.0083 H 1 UNK 0.0354 60 H22 5.0034 -5.0011 1.6919 H 1 UNK 0.0354 61 H23 4.0709 0.5047 -0.1766 H 1 UNK 0.0394 62 H24 1.2973 -1.7291 -2.6780 H 1 UNK 0.0238 63 H25 2.7989 -0.8730 -2.4225 H 1 UNK 0.0238 64 H26 1.2859 0.0010 -2.4332 H 1 UNK 0.0238 65 H27 -0.3324 -2.0031 -0.7742 H 1 UNK 0.0238 66 H28 -0.3384 -0.2730 -0.5295 H 1 UNK 0.0238 67 H29 0.0460 -1.3418 0.7983 H 1 UNK 0.0238 68 H30 3.8653 2.4353 -1.7005 H 1 UNK 0.0274 69 H31 3.4727 3.4654 -0.3387 H 1 UNK 0.0274 70 H32 3.5186 2.4690 2.0335 H 1 UNK 0.0274 71 H33 3.9361 0.7786 2.2282 H 1 UNK 0.0274 72 H34 1.8447 1.1023 -1.2836 H 1 UNK 0.0323 73 H35 1.4248 2.7888 -1.5015 H 1 UNK 0.0323 74 H36 1.4973 1.1300 2.4224 H 1 UNK 0.0323 75 H37 1.8940 0.1224 1.0458 H 1 UNK 0.0323 76 H38 8.6850 3.7047 -2.8164 H 1 UNK 0.0621 77 H39 7.1273 4.0165 1.0783 H 1 UNK 0.0621 78 H40 8.9556 6.1171 -2.9014 H 1 UNK 0.0618 79 H41 7.3755 6.4305 0.9863 H 1 UNK 0.0618 80 H42 8.2900 7.4812 -1.0050 H 1 UNK 0.0618 @BOND 1 32 1 1 2 32 2 1 3 25 3 2 4 4 9 1 5 4 10 1 6 16 4 1 7 11 5 1 8 5 18 ar 9 5 20 ar 10 8 6 ar 11 18 6 ar 12 25 7 am 13 20 8 ar 14 9 12 1 15 9 14 1 16 10 13 1 17 10 15 1 18 12 11 1 19 13 11 1 20 15 14 1 21 17 16 1 22 18 21 1 23 7 19 1 24 19 17 1 25 19 23 1 26 20 22 1 27 21 26 1 28 21 27 1 29 23 33 ar 30 23 34 ar 31 24 25 1 32 28 24 1 33 24 29 1 34 30 28 1 35 29 31 1 36 30 32 1 37 31 32 1 38 33 35 ar 39 34 36 ar 40 35 37 ar 41 36 37 ar 42 4 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 13 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 15 50 1 55 15 51 1 56 16 52 1 57 16 53 1 58 17 54 1 59 17 55 1 60 19 56 1 61 21 57 1 62 22 58 1 63 22 59 1 64 22 60 1 65 24 61 1 66 26 62 1 67 26 63 1 68 26 64 1 69 27 65 1 70 27 66 1 71 27 67 1 72 28 68 1 73 28 69 1 74 29 70 1 75 29 71 1 76 30 72 1 77 30 73 1 78 31 74 1 79 31 75 1 80 33 76 1 81 34 77 1 82 35 78 1 83 36 79 1 84 37 80 1 @MOLECULE FDBD01322 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.3334 0.3067 -2.2885 Cl 1 UNK -0.0832 2 O -0.0283 -0.3896 2.1596 O.3 1 UNK -0.3790 3 N 3.2764 -2.0394 0.0634 N.4 1 UNK 0.2310 4 C -0.1202 -0.3065 0.7245 C.3 1 UNK 0.1220 5 C1 0.9269 -1.3319 0.1892 C.3 1 UNK 0.0247 6 C2 2.3728 -1.0367 0.6198 C.3 1 UNK -0.0291 7 C3 0.2267 1.1138 0.2544 C.ar 1 UNK 0.0068 8 C4 -1.5755 -0.6436 0.3601 C.ar 1 UNK -0.0115 9 C5 0.1478 1.4388 -1.0779 C.ar 1 UNK 0.0472 10 C6 0.6109 2.0122 1.2229 C.ar 1 UNK -0.0541 11 C7 -2.5750 0.1425 0.8765 C.ar 1 UNK -0.0555 12 C8 -1.8088 -1.7153 -0.4647 C.ar 1 UNK -0.0555 13 C9 3.1431 -2.0997 -1.3925 C.3 1 UNK -0.0433 14 C10 4.6608 -1.7465 0.4363 C.3 1 UNK -0.0433 15 C11 0.4718 2.7384 -1.4671 C.ar 1 UNK -0.0430 16 C12 0.9348 3.3120 0.8338 C.ar 1 UNK -0.0613 17 C13 -3.8952 -0.1637 0.5461 C.ar 1 UNK -0.0614 18 C14 -3.1289 -2.0213 -0.7950 C.ar 1 UNK -0.0614 19 C15 0.8653 3.6750 -0.5112 C.ar 1 UNK -0.0604 20 C16 -4.1721 -1.2454 -0.2897 C.ar 1 UNK -0.0617 21 H 0.8777 -0.1835 2.4380 H 1 UNK 0.2111 22 H1 3.0226 -2.9488 0.4495 H 1 UNK 0.2028 23 H2 0.8870 -1.3255 -0.8800 H 1 UNK 0.0352 24 H3 0.6689 -2.2825 0.6072 H 1 UNK 0.0352 25 H4 2.6571 -0.0682 0.2648 H 1 UNK 0.0815 26 H5 2.4330 -1.0650 1.6877 H 1 UNK 0.0815 27 H6 0.6584 1.7309 2.2147 H 1 UNK 0.0622 28 H7 -2.3554 0.9400 1.4936 H 1 UNK 0.0621 29 H8 -1.0271 -2.2806 -0.8314 H 1 UNK 0.0621 30 H9 3.4060 -1.1521 -1.8143 H 1 UNK 0.0777 31 H10 2.1314 -2.3357 -1.6486 H 1 UNK 0.0777 32 H11 3.7945 -2.8554 -1.7793 H 1 UNK 0.0777 33 H12 4.9435 -0.7943 0.0385 H 1 UNK 0.0777 34 H13 5.3047 -2.5038 0.0404 H 1 UNK 0.0777 35 H14 4.7465 -1.7272 1.5027 H 1 UNK 0.0777 36 H15 0.4204 3.0070 -2.4622 H 1 UNK 0.0632 37 H16 1.2258 4.0050 1.5410 H 1 UNK 0.0618 38 H17 -4.6671 0.4102 0.9201 H 1 UNK 0.0618 39 H18 -3.3338 -2.8218 -1.4133 H 1 UNK 0.0618 40 H19 1.1050 4.6366 -0.7991 H 1 UNK 0.0618 41 H20 -5.1488 -1.4717 -0.5343 H 1 UNK 0.0618 @BOND 1 1 9 1 2 2 4 1 3 3 6 1 4 3 13 1 5 3 14 1 6 4 5 1 7 4 7 1 8 4 8 1 9 5 6 1 10 7 9 ar 11 7 10 ar 12 8 11 ar 13 8 12 ar 14 9 15 ar 15 10 16 ar 16 11 17 ar 17 12 18 ar 18 15 19 ar 19 16 19 ar 20 17 20 ar 21 18 20 ar 22 2 21 1 23 3 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 13 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 20 41 1 @MOLECULE FDBD01323 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0135 1.2951 1.0104 O.3 1 UNK -0.4593 2 O1 0.5172 2.6889 -0.7488 O.2 1 UNK -0.2475 3 O2 3.1519 2.2751 -0.3763 O.3 1 UNK -0.3762 4 C -2.4632 -0.4527 -1.3111 C.3 1 UNK -0.0313 5 C1 -3.3049 -1.0882 -0.1791 C.3 1 UNK -0.0450 6 C2 -3.4787 -0.1755 1.0464 C.3 1 UNK -0.0401 7 C3 -1.1252 0.0653 -0.7420 C.3 1 UNK -0.0105 8 C4 -1.2952 0.9770 0.4745 C.3 1 UNK 0.1039 9 C5 -2.1191 0.3010 1.5672 C.3 1 UNK -0.0130 10 C6 -2.1707 -1.5251 -2.3778 C.3 1 UNK -0.0597 11 C7 -3.2415 0.6900 -1.9914 C.3 1 UNK -0.0597 12 C8 -4.2499 -0.9010 2.1491 C.3 1 UNK -0.0623 13 C9 0.8454 1.9350 0.1587 C.2 1 UNK 0.3409 14 C10 2.2773 1.5524 0.4782 C.3 1 UNK 0.1767 15 C11 2.5388 0.0768 0.3017 C.ar 1 UNK -0.0084 16 C12 2.3486 -0.7805 1.3742 C.ar 1 UNK -0.0556 17 C13 2.9651 -0.3955 -0.9298 C.ar 1 UNK -0.0556 18 C14 2.5906 -2.1445 1.2110 C.ar 1 UNK -0.0614 19 C15 3.2072 -1.7596 -1.0929 C.ar 1 UNK -0.0614 20 C16 3.0198 -2.6340 -0.0225 C.ar 1 UNK -0.0617 21 H 2.9932 3.2263 -0.2717 H 1 UNK 0.2110 22 H1 -2.8219 -1.9894 0.1362 H 1 UNK 0.0273 23 H2 -4.2816 -1.2675 -0.5775 H 1 UNK 0.0273 24 H3 -4.0416 0.6836 0.7464 H 1 UNK 0.0299 25 H4 -0.6200 0.6140 -1.5092 H 1 UNK 0.0306 26 H5 -0.5664 -0.7889 -0.4211 H 1 UNK 0.0306 27 H6 -1.8053 1.8610 0.1530 H 1 UNK 0.0734 28 H7 -1.5757 -0.5429 1.9378 H 1 UNK 0.0303 29 H8 -2.2939 1.0182 2.3418 H 1 UNK 0.0303 30 H9 -1.6293 -2.3332 -1.9320 H 1 UNK 0.0235 31 H10 -1.5865 -1.0955 -3.1646 H 1 UNK 0.0235 32 H11 -3.0931 -1.8913 -2.7777 H 1 UNK 0.0235 33 H12 -3.4588 1.4514 -1.2717 H 1 UNK 0.0235 34 H13 -4.1564 0.3081 -2.3940 H 1 UNK 0.0235 35 H14 -2.6497 1.1040 -2.7809 H 1 UNK 0.0235 36 H15 -3.6994 -1.7640 2.4608 H 1 UNK 0.0232 37 H16 -5.2060 -1.2034 1.7759 H 1 UNK 0.0232 38 H17 -4.3840 -0.2434 2.9824 H 1 UNK 0.0232 39 H18 2.4492 1.7923 1.5067 H 1 UNK 0.0762 40 H19 2.0310 -0.4131 2.2848 H 1 UNK 0.0621 41 H20 3.1021 0.2558 -1.7185 H 1 UNK 0.0621 42 H21 2.4521 -2.7915 2.0030 H 1 UNK 0.0618 43 H22 3.5250 -2.1218 -2.0055 H 1 UNK 0.0618 44 H23 3.1987 -3.6432 -0.1432 H 1 UNK 0.0618 @BOND 1 1 8 1 2 1 13 1 3 2 13 2 4 3 14 1 5 4 5 1 6 4 7 1 7 4 10 1 8 4 11 1 9 5 6 1 10 6 9 1 11 6 12 1 12 7 8 1 13 8 9 1 14 13 14 1 15 14 15 1 16 15 16 ar 17 15 17 ar 18 16 18 ar 19 17 19 ar 20 18 20 ar 21 19 20 ar 22 3 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 12 38 1 40 14 39 1 41 16 40 1 42 17 41 1 43 18 42 1 44 19 43 1 45 20 44 1 @MOLECULE FDBD01324 58 62 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.3129 3.5541 -0.4767 Cl 1 UNK -0.0836 2 O -3.2129 -0.3295 -1.2173 O.3 1 UNK -0.4500 3 O1 6.4491 -0.5592 -1.1667 O.2 1 UNK -0.2924 4 O2 -5.3030 -0.0566 1.2702 O.2 1 UNK -0.2934 5 O3 -5.3256 0.5725 -1.4616 O.2 1 UNK -0.2511 6 C 2.6617 -0.4173 0.6527 C.3 1 UNK 0.0013 7 C1 1.1296 -0.4133 0.3111 C.3 1 UNK -0.0247 8 C2 3.2595 -1.7648 0.2555 C.3 1 UNK -0.0208 9 C3 -1.8278 -0.2646 0.8067 C.3 1 UNK 0.0182 10 C4 -0.9902 0.9074 0.2280 C.3 1 UNK -0.0248 11 C5 0.4500 0.9153 0.7589 C.3 1 UNK -0.0141 12 C6 4.6090 -1.8027 -0.3975 C.3 1 UNK 0.0255 13 C7 3.3844 -2.2123 -1.1786 C.3 1 UNK -0.0386 14 C8 0.3259 -1.6392 0.8145 C.3 1 UNK -0.0482 15 C9 -1.1547 -1.5833 0.3864 C.3 1 UNK -0.0430 16 C10 -3.1969 0.0556 0.1544 C.3 1 UNK 0.1759 17 C11 -1.8820 2.1238 0.4667 C.3 1 UNK -0.0450 18 C12 3.3186 0.7971 -0.0575 C.2 1 UNK -0.0196 19 C13 -3.3157 1.5927 0.2595 C.3 1 UNK -0.0049 20 C14 2.9187 -0.2560 2.1758 C.3 1 UNK -0.0549 21 C15 1.2530 2.1080 0.3163 C.2 1 UNK -0.0617 22 C16 -1.9544 -0.2282 2.3566 C.3 1 UNK -0.0552 23 C17 5.2939 -0.5489 -0.7599 C.2 1 UNK 0.1598 24 C18 2.5443 2.0486 -0.0520 C.2 1 UNK 0.0412 25 C19 4.5196 0.7098 -0.6626 C.2 1 UNK -0.0138 26 C20 -4.3651 -0.6646 0.7567 C.2 1 UNK 0.1741 27 C21 -4.3357 -2.1680 0.7000 C.3 1 UNK -0.0020 28 C22 -4.3455 -0.0068 -1.9098 C.2 1 UNK 0.3049 29 C23 -4.2208 -0.4697 -3.3298 C.3 1 UNK 0.0333 30 H 1.1022 -0.4894 -0.7558 H 1 UNK 0.0315 31 H1 2.8045 -2.1962 1.1226 H 1 UNK 0.0316 32 H2 -0.7688 0.8515 -0.8174 H 1 UNK 0.0313 33 H3 0.4136 0.9901 1.8257 H 1 UNK 0.0349 34 H4 5.5459 -2.2570 -0.1510 H 1 UNK 0.0384 35 H5 3.0191 -1.5894 -1.9682 H 1 UNK 0.0275 36 H6 3.0920 -3.0810 -1.7306 H 1 UNK 0.0275 37 H7 0.3745 -1.6675 1.8830 H 1 UNK 0.0269 38 H8 0.7596 -2.5159 0.3807 H 1 UNK 0.0269 39 H9 -1.2100 -1.6752 -0.6782 H 1 UNK 0.0272 40 H10 -1.6693 -2.3860 0.8719 H 1 UNK 0.0272 41 H11 -1.6602 2.8999 -0.2357 H 1 UNK 0.0270 42 H12 -1.7405 2.5499 1.4380 H 1 UNK 0.0270 43 H13 -3.9340 1.8607 1.0907 H 1 UNK 0.0308 44 H14 -3.7620 2.0096 -0.6191 H 1 UNK 0.0308 45 H15 2.4787 -1.0780 2.7008 H 1 UNK 0.0238 46 H16 2.4819 0.6595 2.5162 H 1 UNK 0.0238 47 H17 3.9726 -0.2384 2.3598 H 1 UNK 0.0238 48 H18 0.7842 3.0271 0.2941 H 1 UNK 0.0589 49 H19 -1.0050 -0.4503 2.7973 H 1 UNK 0.0237 50 H20 -2.6732 -0.9549 2.6729 H 1 UNK 0.0237 51 H21 -2.2721 0.7457 2.6657 H 1 UNK 0.0237 52 H22 4.9205 1.5643 -1.0798 H 1 UNK 0.0656 53 H23 -5.2191 -2.5596 1.1596 H 1 UNK 0.0307 54 H24 -3.4731 -2.5278 1.2210 H 1 UNK 0.0307 55 H25 -4.2940 -2.4857 -0.3209 H 1 UNK 0.0307 56 H26 -3.2725 -0.9458 -3.4678 H 1 UNK 0.0342 57 H27 -4.2967 0.3712 -3.9870 H 1 UNK 0.0342 58 H28 -5.0041 -1.1650 -3.5484 H 1 UNK 0.0342 @BOND 1 1 24 1 2 2 16 1 3 2 28 1 4 3 23 2 5 4 26 2 6 5 28 2 7 6 7 1 8 6 8 1 9 6 18 1 10 6 20 1 11 7 11 1 12 7 14 1 13 8 12 1 14 8 13 1 15 9 10 1 16 9 15 1 17 9 16 1 18 9 22 1 19 10 11 1 20 10 17 1 21 11 21 1 22 12 13 1 23 12 23 1 24 14 15 1 25 16 19 1 26 16 26 1 27 17 19 1 28 18 24 1 29 18 25 2 30 21 24 2 31 23 25 1 32 26 27 1 33 28 29 1 34 7 30 1 35 8 31 1 36 10 32 1 37 11 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 14 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 17 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 22 51 1 56 25 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 29 57 1 62 29 58 1 @MOLECULE FDBD01325 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.5756 -0.0105 0.2297 N.pl3 1 UNK -0.2209 2 N1 -3.2923 1.4852 0.0724 N.pl3 1 UNK -0.2518 3 N2 -3.5547 -0.6791 -0.8108 N.2 1 UNK -0.1335 4 C 0.0453 -1.8170 0.0616 C.3 1 UNK 0.0018 5 C1 -1.1809 -1.2936 0.8022 C.3 1 UNK 0.0648 6 C2 -0.5868 1.0665 0.3060 C.3 1 UNK 0.0861 7 C3 1.1402 -0.7842 0.0094 C.ar 1 UNK -0.0386 8 C4 0.8316 0.5850 0.1031 C.ar 1 UNK -0.0125 9 C5 2.4688 -1.1845 -0.1876 C.ar 1 UNK -0.0581 10 C6 1.8673 1.5284 0.0295 C.ar 1 UNK -0.0555 11 C7 -2.8391 0.2207 -0.1983 C.cat 1 UNK 0.3623 12 C8 3.4882 -0.2361 -0.2640 C.ar 1 UNK -0.0615 13 C9 3.1880 1.1192 -0.1531 C.ar 1 UNK -0.0614 14 H -2.7099 2.1276 0.5386 H 1 UNK 0.2412 15 H1 -4.2004 1.7513 -0.1993 H 1 UNK 0.2412 16 H2 -3.1805 -1.5737 -0.9806 H 1 UNK 0.3058 17 H3 -0.2362 -2.0762 -0.9376 H 1 UNK 0.0342 18 H4 0.4153 -2.6727 0.5868 H 1 UNK 0.0342 19 H5 -1.9848 -1.9926 0.7022 H 1 UNK 0.0637 20 H6 -0.9484 -1.1684 1.8391 H 1 UNK 0.0637 21 H7 -0.6562 1.5247 1.2704 H 1 UNK 0.0685 22 H8 -0.8052 1.7565 -0.4821 H 1 UNK 0.0685 23 H9 2.6941 -2.1876 -0.2767 H 1 UNK 0.0620 24 H10 1.6500 2.5340 0.1112 H 1 UNK 0.0621 25 H11 4.4651 -0.5386 -0.4027 H 1 UNK 0.0618 26 H12 3.9429 1.8209 -0.2060 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 6 1 3 1 11 1 4 2 11 1 5 3 11 2 6 4 5 1 7 4 7 1 8 6 8 1 9 7 8 ar 10 7 9 ar 11 8 10 ar 12 9 12 ar 13 10 13 ar 14 12 13 ar 15 2 14 1 16 2 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 10 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBD01326 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.0735 -5.4571 -0.5171 F 1 UNK -0.2055 2 F1 -6.8332 3.0606 -0.5322 F 1 UNK -0.2055 3 N -1.0724 0.5166 0.0313 N.4 1 UNK 0.2514 4 N1 1.5217 1.7903 0.1158 N.4 1 UNK 0.2455 5 C -0.9373 1.9533 0.3014 C.3 1 UNK 0.0104 6 C1 0.1169 -0.2063 0.4983 C.3 1 UNK 0.0104 7 C2 -2.2821 -0.0171 0.6538 C.3 1 UNK 0.0313 8 C3 0.3320 2.5139 -0.3493 C.3 1 UNK 0.0098 9 C4 1.3860 0.3535 -0.1534 C.3 1 UNK 0.0098 10 C5 2.7308 2.3235 -0.5087 C.3 1 UNK -0.0123 11 C6 -2.4959 -1.4900 0.3374 C.ar 1 UNK 0.0050 12 C7 -3.5145 0.8157 0.3334 C.ar 1 UNK 0.0050 13 C8 3.9635 1.6434 0.0090 C.2 1 UNK -0.0389 14 C9 -3.1472 -2.2831 1.2599 C.ar 1 UNK -0.0502 15 C10 -3.8506 1.8599 1.1706 C.ar 1 UNK -0.0502 16 C11 -2.0324 -1.9883 -0.8631 C.ar 1 UNK -0.0502 17 C12 -4.2588 0.5021 -0.7856 C.ar 1 UNK -0.0502 18 C13 -3.3435 -3.6332 0.9691 C.ar 1 UNK -0.0260 19 C14 -4.9802 2.6236 0.8762 C.ar 1 UNK -0.0260 20 C15 -2.2289 -3.3382 -1.1538 C.ar 1 UNK -0.0260 21 C16 -5.3881 1.2660 -1.0801 C.ar 1 UNK -0.0260 22 C17 4.8187 0.9712 -0.7778 C.2 1 UNK -0.0536 23 C18 -2.8844 -4.1608 -0.2378 C.ar 1 UNK 0.1234 24 C19 -5.7489 2.3267 -0.2492 C.ar 1 UNK 0.1234 25 C20 6.0483 0.3027 -0.3203 C.ar 1 UNK -0.0251 26 C21 6.1868 -0.0218 1.0202 C.ar 1 UNK -0.0546 27 C22 7.0445 0.0096 -1.2382 C.ar 1 UNK -0.0546 28 C23 7.3513 -0.6556 1.4537 C.ar 1 UNK -0.0612 29 C24 8.2090 -0.6243 -0.8048 C.ar 1 UNK -0.0612 30 C25 8.3623 -0.9568 0.5412 C.ar 1 UNK -0.0617 31 H -1.1532 0.3852 -0.9770 H 1 UNK 0.2048 32 H1 1.6038 1.9218 1.1239 H 1 UNK 0.2041 33 H2 -0.8867 2.1079 1.3590 H 1 UNK 0.0868 34 H3 -1.7853 2.4602 -0.1097 H 1 UNK 0.0868 35 H4 0.0200 -1.2414 0.2450 H 1 UNK 0.0868 36 H5 0.1955 -0.0877 1.5588 H 1 UNK 0.0868 37 H6 -2.1285 0.0523 1.7104 H 1 UNK 0.0958 38 H7 0.2544 2.4144 -1.4118 H 1 UNK 0.0868 39 H8 0.4298 3.5440 -0.0769 H 1 UNK 0.0868 40 H9 2.2382 -0.1591 0.2414 H 1 UNK 0.0868 41 H10 1.3202 0.2081 -1.2114 H 1 UNK 0.0868 42 H11 2.7975 3.3706 -0.2990 H 1 UNK 0.0861 43 H12 2.6689 2.1489 -1.5625 H 1 UNK 0.0861 44 H13 4.1641 1.6948 1.0200 H 1 UNK 0.0625 45 H14 -3.4835 -1.8840 2.1502 H 1 UNK 0.0623 46 H15 -3.2757 2.0723 2.0009 H 1 UNK 0.0623 47 H16 -1.5483 -1.3722 -1.5348 H 1 UNK 0.0623 48 H17 -3.9844 -0.2846 -1.3945 H 1 UNK 0.0623 49 H18 -3.8284 -4.2418 1.6470 H 1 UNK 0.0646 50 H19 -5.2472 3.4083 1.4911 H 1 UNK 0.0646 51 H20 -1.8892 -3.7284 -2.0468 H 1 UNK 0.0646 52 H21 -5.9568 1.0464 -1.9128 H 1 UNK 0.0646 53 H22 4.5964 0.9188 -1.7842 H 1 UNK 0.0622 54 H23 5.4356 0.2034 1.6910 H 1 UNK 0.0623 55 H24 6.9259 0.2580 -2.2328 H 1 UNK 0.0623 56 H25 7.4648 -0.9016 2.4495 H 1 UNK 0.0618 57 H26 8.9570 -0.8473 -1.4799 H 1 UNK 0.0618 58 H27 9.2239 -1.4257 0.8619 H 1 UNK 0.0618 @BOND 1 1 23 1 2 2 24 1 3 3 5 1 4 3 6 1 5 3 7 1 6 4 8 1 7 4 9 1 8 4 10 1 9 5 8 1 10 6 9 1 11 7 11 1 12 7 12 1 13 10 13 1 14 11 14 ar 15 11 16 ar 16 12 15 ar 17 12 17 ar 18 13 22 2 19 14 18 ar 20 15 19 ar 21 16 20 ar 22 17 21 ar 23 18 23 ar 24 19 24 ar 25 20 23 ar 26 21 24 ar 27 22 25 1 28 25 26 ar 29 25 27 ar 30 26 28 ar 31 27 29 ar 32 28 30 ar 33 29 30 ar 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 13 44 1 48 14 45 1 49 15 46 1 50 16 47 1 51 17 48 1 52 18 49 1 53 19 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 29 57 1 61 30 58 1 @MOLECULE FDBD01327 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 F -3.1798 3.3759 -3.9442 F 1 UNK -0.2055 2 F1 -5.5832 -4.3594 0.5724 F 1 UNK -0.2055 3 O 4.4208 2.9173 1.0650 O.2 1 UNK -0.2734 4 N 4.3322 -0.3226 -0.3767 N.pl3 1 UNK -0.2995 5 N1 1.1347 1.2038 1.9292 N.4 1 UNK 0.2354 6 N2 5.7109 1.4931 -0.2312 N.am 1 UNK -0.2978 7 C 3.6000 0.6741 0.4482 C.3 1 UNK 0.1218 8 C1 3.3923 0.1831 1.8924 C.3 1 UNK 0.0177 9 C2 2.3182 1.1665 -0.2479 C.3 1 UNK 0.0177 10 C3 2.3840 1.0263 2.6789 C.3 1 UNK -0.0294 11 C4 1.3832 1.9422 0.6853 C.3 1 UNK -0.0294 12 C5 4.5903 1.8506 0.4917 C.2 1 UNK 0.2382 13 C6 5.6350 0.1839 -0.7923 C.3 1 UNK 0.0793 14 C7 0.1476 1.9084 2.7485 C.3 1 UNK -0.0319 15 C8 3.9272 -1.5945 -0.7575 C.ar 1 UNK 0.0317 16 C9 -1.1827 2.0135 2.0032 C.3 1 UNK -0.0117 17 C10 -1.7295 0.6223 1.6513 C.3 1 UNK -0.0374 18 C11 -3.1298 0.6803 0.9876 C.3 1 UNK 0.0094 19 C12 2.6656 -2.1281 -0.3735 C.ar 1 UNK -0.0406 20 C13 4.7510 -2.4384 -1.5531 C.ar 1 UNK -0.0406 21 C14 -3.1441 1.4111 -0.3491 C.ar 1 UNK -0.0398 22 C15 -3.7961 -0.6877 0.8755 C.ar 1 UNK -0.0398 23 C16 2.2592 -3.4065 -0.7556 C.ar 1 UNK -0.0600 24 C17 4.3446 -3.7169 -1.9353 C.ar 1 UNK -0.0600 25 C18 3.0987 -4.2009 -1.5366 C.ar 1 UNK -0.0616 26 C19 -3.3773 2.7702 -0.3621 C.ar 1 UNK -0.0553 27 C20 -5.1715 -0.7607 0.9145 C.ar 1 UNK -0.0553 28 C21 -2.9227 0.6899 -1.5036 C.ar 1 UNK -0.0553 29 C22 -2.9992 -1.8036 0.7387 C.ar 1 UNK -0.0553 30 C23 -3.3897 3.4390 -1.5862 C.ar 1 UNK -0.0262 31 C24 -5.7801 -2.0116 0.8115 C.ar 1 UNK -0.0262 32 C25 -2.9350 1.3588 -2.7276 C.ar 1 UNK -0.0262 33 C26 -3.6080 -3.0544 0.6355 C.ar 1 UNK -0.0262 34 C27 -3.1685 2.7334 -2.7689 C.ar 1 UNK 0.1234 35 C28 -4.9985 -3.1584 0.6720 C.ar 1 UNK 0.1234 36 H 0.7658 0.2831 1.6914 H 1 UNK 0.2033 37 H1 6.4885 2.0855 -0.3483 H 1 UNK 0.1503 38 H2 4.3330 0.2162 2.4012 H 1 UNK 0.0343 39 H3 2.9996 -0.8106 1.8363 H 1 UNK 0.0343 40 H4 1.7904 0.3171 -0.6285 H 1 UNK 0.0343 41 H5 2.6172 1.8367 -1.0266 H 1 UNK 0.0343 42 H6 2.1676 0.5362 3.6051 H 1 UNK 0.0815 43 H7 2.8134 1.9911 2.8513 H 1 UNK 0.0815 44 H8 1.8317 2.8841 0.9232 H 1 UNK 0.0815 45 H9 0.4481 2.0826 0.1845 H 1 UNK 0.0815 46 H10 5.7003 0.2265 -1.8595 H 1 UNK 0.0671 47 H11 6.4368 -0.4441 -0.4641 H 1 UNK 0.0671 48 H12 0.5081 2.8917 2.9676 H 1 UNK 0.0814 49 H13 -0.0043 1.3628 3.6564 H 1 UNK 0.0814 50 H14 -1.0351 2.5696 1.1011 H 1 UNK 0.0317 51 H15 -1.8898 2.5067 2.6370 H 1 UNK 0.0317 52 H16 -1.7999 0.0449 2.5494 H 1 UNK 0.0276 53 H17 -1.0563 0.1788 0.9477 H 1 UNK 0.0276 54 H18 -3.7190 1.2661 1.6618 H 1 UNK 0.0397 55 H19 2.0330 -1.5528 0.2043 H 1 UNK 0.0636 56 H20 5.6758 -2.0949 -1.8562 H 1 UNK 0.0636 57 H21 1.3374 -3.7647 -0.4605 H 1 UNK 0.0618 58 H22 4.9657 -4.3046 -2.5130 H 1 UNK 0.0618 59 H23 2.7980 -5.1467 -1.8194 H 1 UNK 0.0618 60 H24 -3.5398 3.2835 0.5183 H 1 UNK 0.0621 61 H25 -5.7406 0.0939 1.0180 H 1 UNK 0.0621 62 H26 -2.7509 -0.3269 -1.4627 H 1 UNK 0.0621 63 H27 -1.9713 -1.7156 0.7131 H 1 UNK 0.0621 64 H28 -3.5626 4.4560 -1.6168 H 1 UNK 0.0646 65 H29 -6.8089 -2.0886 0.8385 H 1 UNK 0.0646 66 H30 -2.7713 0.8367 -3.6026 H 1 UNK 0.0646 67 H31 -3.0296 -3.9028 0.5321 H 1 UNK 0.0646 @BOND 1 1 34 1 2 2 35 1 3 3 12 2 4 4 7 1 5 4 13 1 6 4 15 1 7 5 10 1 8 5 11 1 9 5 14 1 10 6 12 am 11 6 13 1 12 7 8 1 13 7 9 1 14 7 12 1 15 8 10 1 16 9 11 1 17 14 16 1 18 15 19 ar 19 15 20 ar 20 16 17 1 21 17 18 1 22 18 21 1 23 18 22 1 24 19 23 ar 25 20 24 ar 26 21 26 ar 27 21 28 ar 28 22 27 ar 29 22 29 ar 30 23 25 ar 31 24 25 ar 32 26 30 ar 33 27 31 ar 34 28 32 ar 35 29 33 ar 36 30 34 ar 37 31 35 ar 38 32 34 ar 39 33 35 ar 40 5 36 1 41 6 37 1 42 8 38 1 43 8 39 1 44 9 40 1 45 9 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 13 46 1 51 13 47 1 52 14 48 1 53 14 49 1 54 16 50 1 55 16 51 1 56 17 52 1 57 17 53 1 58 18 54 1 59 19 55 1 60 20 56 1 61 23 57 1 62 24 58 1 63 25 59 1 64 26 60 1 65 27 61 1 66 28 62 1 67 29 63 1 68 30 64 1 69 31 65 1 70 32 66 1 71 33 67 1 @MOLECULE FDBD01328 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1121 -0.9152 0.6168 O.3 1 UNK -0.4535 2 O1 0.9621 -0.3380 2.0087 O.3 1 UNK -0.3698 3 O2 0.3758 -2.1286 -0.6490 O.2 1 UNK -0.2468 4 N -4.1330 -0.2003 0.3719 N.4 1 UNK 0.2416 5 C -3.4462 -1.4405 0.9696 C.3 1 UNK 0.0074 6 C1 -4.2805 -0.3252 -1.1469 C.3 1 UNK -0.0304 7 C2 -2.1507 -1.8184 0.2541 C.3 1 UNK 0.1427 8 C3 -2.9488 -0.6201 -1.8221 C.3 1 UNK -0.0089 9 C4 -2.3060 -1.8810 -1.2609 C.3 1 UNK -0.0058 10 C5 -5.5435 -0.1113 0.9774 C.3 1 UNK -0.0414 11 C6 -3.4084 1.0915 0.7508 C.3 1 UNK -0.0414 12 C7 0.1266 -1.1842 0.0908 C.2 1 UNK 0.3489 13 C8 1.1567 -0.1676 0.5899 C.3 1 UNK 0.2134 14 C9 0.8533 1.2765 0.1835 C.ar 1 UNK -0.0008 15 C10 2.5912 -0.5493 0.2178 C.ar 1 UNK -0.0008 16 C11 0.3406 1.5136 -1.0710 C.ar 1 UNK -0.0550 17 C12 2.9654 -0.4936 -1.1051 C.ar 1 UNK -0.0550 18 C13 1.1045 2.2819 1.0885 C.ar 1 UNK -0.0550 19 C14 3.4518 -0.9330 1.2203 C.ar 1 UNK -0.0550 20 C15 0.0639 2.8296 -1.4414 C.ar 1 UNK -0.0614 21 C16 4.2729 -0.8413 -1.4443 C.ar 1 UNK -0.0614 22 C17 0.8277 3.5979 0.7181 C.ar 1 UNK -0.0614 23 C18 4.7595 -1.2805 0.8810 C.ar 1 UNK -0.0614 24 C19 0.3073 3.8717 -0.5469 C.ar 1 UNK -0.0617 25 C20 5.1700 -1.2347 -0.4514 C.ar 1 UNK -0.0617 26 H 0.0523 -0.0954 2.2417 H 1 UNK 0.2117 27 H1 -4.1227 -2.2670 0.9059 H 1 UNK 0.0852 28 H2 -3.1916 -1.2045 1.9817 H 1 UNK 0.0852 29 H3 -4.6689 0.5937 -1.5338 H 1 UNK 0.0815 30 H4 -4.9440 -1.1395 -1.3506 H 1 UNK 0.0815 31 H5 -1.8917 -2.8066 0.5722 H 1 UNK 0.0788 32 H6 -2.2883 0.2068 -1.6642 H 1 UNK 0.0318 33 H7 -3.1278 -0.7706 -2.8662 H 1 UNK 0.0318 34 H8 -2.9191 -2.7216 -1.5107 H 1 UNK 0.0305 35 H9 -1.3297 -1.9724 -1.6892 H 1 UNK 0.0305 36 H10 -6.0914 -0.9984 0.7371 H 1 UNK 0.0778 37 H11 -6.0508 0.7410 0.5760 H 1 UNK 0.0778 38 H12 -5.4698 -0.0145 2.0405 H 1 UNK 0.0778 39 H13 -2.4168 1.0753 0.3490 H 1 UNK 0.0778 40 H14 -3.3601 1.1739 1.8165 H 1 UNK 0.0778 41 H15 -3.9411 1.9294 0.3520 H 1 UNK 0.0778 42 H16 0.1645 0.7343 -1.7242 H 1 UNK 0.0621 43 H17 2.2929 -0.2008 -1.8310 H 1 UNK 0.0621 44 H18 1.4895 2.0670 2.0215 H 1 UNK 0.0621 45 H19 3.1366 -0.9631 2.2025 H 1 UNK 0.0621 46 H20 -0.3209 3.0322 -2.3773 H 1 UNK 0.0618 47 H21 4.5766 -0.8075 -2.4300 H 1 UNK 0.0618 48 H22 1.0079 4.3690 1.3799 H 1 UNK 0.0618 49 H23 5.4232 -1.5715 1.6157 H 1 UNK 0.0618 50 H24 0.1024 4.8453 -0.8209 H 1 UNK 0.0618 51 H25 6.1374 -1.4919 -0.7025 H 1 UNK 0.0618 @BOND 1 1 7 1 2 1 12 1 3 2 13 1 4 3 12 2 5 4 5 1 6 4 6 1 7 4 10 1 8 4 11 1 9 5 7 1 10 6 8 1 11 7 9 1 12 8 9 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 ar 17 14 18 ar 18 15 17 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 24 ar 25 21 25 ar 26 22 24 ar 27 23 25 ar 28 2 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 11 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 25 51 1 @MOLECULE FDBD01329 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1525 -2.0472 0.2632 O.2 1 UNK -0.2967 2 O1 -3.4368 -2.2015 -0.4921 O.3 1 UNK -0.4914 3 O2 -4.7281 -0.2002 0.9361 O.3 1 UNK -0.4914 4 N 1.2149 1.8266 -0.5154 N.4 1 UNK 0.2417 5 C 0.4822 0.7351 -1.2050 C.3 1 UNK 0.0122 6 C1 2.7194 0.2454 0.7137 C.3 1 UNK 0.0579 7 C2 1.7447 1.4253 0.7992 C.3 1 UNK -0.0216 8 C3 1.4269 -0.4663 -1.3891 C.3 1 UNK 0.0537 9 C4 0.3675 3.0215 -0.4315 C.3 1 UNK -0.0272 10 C5 -0.8914 0.4454 -0.5995 C.ar 1 UNK 0.0076 11 C6 2.0757 -0.8704 -0.0854 C.2 1 UNK 0.1471 12 C7 4.0600 0.6276 0.0937 C.3 1 UNK -0.0363 13 C8 -0.9195 2.8016 0.3665 C.3 1 UNK 0.0133 14 C9 -1.5702 1.4655 0.1031 C.ar 1 UNK -0.0302 15 C10 5.0926 -0.5110 0.1182 C.3 1 UNK -0.0459 16 C11 -1.5533 -0.7763 -0.8013 C.ar 1 UNK -0.0075 17 C12 -2.8528 1.2304 0.6233 C.ar 1 UNK -0.0125 18 C13 5.3656 -1.0212 1.5338 C.3 1 UNK -0.0626 19 C14 4.6099 -1.6652 -0.7635 C.3 1 UNK -0.0626 20 C15 -2.8323 -0.9973 -0.2844 C.ar 1 UNK 0.1620 21 C16 -3.4803 0.0032 0.4306 C.ar 1 UNK 0.1618 22 C17 -3.2163 -3.2148 0.4867 C.3 1 UNK 0.0790 23 C18 -5.8310 0.1436 0.0992 C.3 1 UNK 0.0790 24 H 2.0372 2.0500 -1.0761 H 1 UNK 0.2040 25 H1 0.2046 1.0471 -2.1901 H 1 UNK 0.0908 26 H2 2.9263 -0.0780 1.7125 H 1 UNK 0.0430 27 H3 0.9246 1.1460 1.4272 H 1 UNK 0.0821 28 H4 2.2840 2.2596 1.1967 H 1 UNK 0.0821 29 H5 2.1912 -0.2025 -2.0899 H 1 UNK 0.0401 30 H6 0.8496 -1.2937 -1.7456 H 1 UNK 0.0401 31 H7 0.1036 3.3200 -1.4245 H 1 UNK 0.0818 32 H8 0.9316 3.7723 0.0813 H 1 UNK 0.0818 33 H9 4.4594 1.4590 0.6360 H 1 UNK 0.0276 34 H10 3.8762 0.8643 -0.9335 H 1 UNK 0.0276 35 H11 -1.6142 3.5734 0.1083 H 1 UNK 0.0365 36 H12 -0.6549 2.8240 1.4030 H 1 UNK 0.0365 37 H13 6.0120 -0.1164 -0.2612 H 1 UNK 0.0296 38 H14 -1.0875 -1.5231 -1.3402 H 1 UNK 0.0660 39 H15 -3.3343 1.9738 1.1530 H 1 UNK 0.0658 40 H16 4.4651 -1.4249 1.9473 H 1 UNK 0.0232 41 H17 5.7072 -0.2120 2.1449 H 1 UNK 0.0232 42 H18 6.1156 -1.7836 1.4997 H 1 UNK 0.0232 43 H19 3.6909 -2.0510 -0.3744 H 1 UNK 0.0232 44 H20 5.3473 -2.4405 -0.7714 H 1 UNK 0.0232 45 H21 4.4541 -1.3110 -1.7611 H 1 UNK 0.0232 46 H22 -3.7429 -4.1028 0.2056 H 1 UNK 0.0660 47 H23 -3.5711 -2.8756 1.4375 H 1 UNK 0.0660 48 H24 -2.1694 -3.4264 0.5515 H 1 UNK 0.0660 49 H25 -6.7466 -0.0638 0.6126 H 1 UNK 0.0660 50 H26 -5.7886 -0.4327 -0.8013 H 1 UNK 0.0660 51 H27 -5.7850 1.1852 -0.1414 H 1 UNK 0.0660 @BOND 1 1 11 2 2 2 20 1 3 2 22 1 4 3 21 1 5 3 23 1 6 4 5 1 7 4 7 1 8 4 9 1 9 5 8 1 10 5 10 1 11 6 7 1 12 6 11 1 13 6 12 1 14 8 11 1 15 9 13 1 16 10 14 ar 17 10 16 ar 18 12 15 1 19 13 14 1 20 14 17 ar 21 15 18 1 22 15 19 1 23 16 20 ar 24 17 21 ar 25 20 21 ar 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @MOLECULE FDBD01330 77 79 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.1870 -3.0231 -1.0380 S.2 1 UNK -0.0802 2 O -0.6988 4.9639 0.3699 O.3 1 UNK -0.3650 3 O1 4.3271 0.4662 -1.5258 O.3 1 UNK -0.3908 4 O2 0.3916 -2.8930 1.9710 O.3 1 UNK -0.3904 5 O3 4.6373 -1.7432 0.3173 O.2 1 UNK -0.2964 6 O4 -0.0716 0.0780 3.6370 O.2 1 UNK -0.2757 7 N -0.2349 0.6329 1.3888 N.am 1 UNK -0.3086 8 N1 -4.9072 -0.4549 -1.1325 N.ar 1 UNK -0.2449 9 C 0.5809 4.3447 0.2374 C.3 1 UNK 0.0933 10 C1 -0.5311 3.7078 1.0574 C.3 1 UNK 0.0901 11 C2 0.9372 3.9505 -1.1632 C.3 1 UNK -0.0215 12 C3 -1.4701 2.6421 0.5657 C.3 1 UNK -0.0015 13 C4 1.6210 5.1107 0.9949 C.3 1 UNK -0.0334 14 C5 1.6635 2.6113 -1.1602 C.3 1 UNK -0.0501 15 C6 -1.4767 1.3977 1.4702 C.3 1 UNK 0.0469 16 C7 2.1115 2.1378 -2.5451 C.3 1 UNK -0.0480 17 C8 2.1943 0.5894 -2.6686 C.3 1 UNK -0.0171 18 C9 2.9913 -0.0451 -1.4969 C.3 1 UNK 0.0670 19 C10 3.0068 -1.5882 -1.4432 C.3 1 UNK 0.0415 20 C11 -2.5929 0.4765 1.0856 C.2 1 UNK -0.0505 21 C12 2.5449 -2.8615 0.8470 C.3 1 UNK 0.0500 22 C13 0.7846 0.0038 -2.8204 C.3 1 UNK -0.0601 23 C14 3.4989 -2.0397 -0.0582 C.2 1 UNK 0.1466 24 C15 1.2854 -2.0319 1.2538 C.3 1 UNK 0.0752 25 C16 1.5838 -0.8096 2.1398 C.3 1 UNK 0.0509 26 C17 0.3419 0.0050 2.4806 C.2 1 UNK 0.2160 27 C18 3.8661 -2.2401 -2.5233 C.3 1 UNK -0.0533 28 C19 -3.6050 0.2433 2.1765 C.3 1 UNK -0.0417 29 C20 2.1227 -4.1366 0.0837 C.3 1 UNK -0.0507 30 C21 3.3263 -3.3365 2.0941 C.3 1 UNK -0.0507 31 C22 -2.7468 -0.1041 -0.1216 C.2 1 UNK -0.0351 32 C23 -3.7924 -0.9926 -0.5468 C.ar 1 UNK 0.0713 33 C24 -3.7438 -2.3492 -0.4022 C.ar 1 UNK 0.0027 34 C25 -5.7208 -1.4416 -1.4366 C.ar 1 UNK 0.0759 35 C26 -7.0380 -1.2706 -2.0882 C.3 1 UNK -0.0159 36 H 4.3017 1.4353 -1.5594 H 1 UNK 0.2098 37 H1 0.1894 -3.6721 1.4298 H 1 UNK 0.2098 38 H2 0.2139 0.5601 0.5156 H 1 UNK 0.1493 39 H3 -0.5237 3.2830 2.0395 H 1 UNK 0.0625 40 H4 1.5733 4.6974 -1.5903 H 1 UNK 0.0294 41 H5 0.0412 3.8622 -1.7414 H 1 UNK 0.0294 42 H6 -1.1706 2.3488 -0.4188 H 1 UNK 0.0312 43 H7 -2.4582 3.0525 0.5712 H 1 UNK 0.0312 44 H8 1.2556 5.3346 1.9753 H 1 UNK 0.0258 45 H9 1.8391 6.0223 0.4787 H 1 UNK 0.0258 46 H10 2.5116 4.5226 1.0719 H 1 UNK 0.0258 47 H11 1.0058 1.8737 -0.7498 H 1 UNK 0.0266 48 H12 2.5516 2.7443 -0.5784 H 1 UNK 0.0266 49 H13 -1.5976 1.7634 2.4685 H 1 UNK 0.0546 50 H14 3.0793 2.5469 -2.7473 H 1 UNK 0.0269 51 H15 1.3774 2.4731 -3.2476 H 1 UNK 0.0269 52 H16 2.7457 0.3430 -3.5519 H 1 UNK 0.0323 53 H17 2.4723 0.2362 -0.6045 H 1 UNK 0.0603 54 H18 2.0024 -1.9088 -1.6254 H 1 UNK 0.0400 55 H19 0.2070 0.2343 -1.9497 H 1 UNK 0.0233 56 H20 0.8499 -1.0581 -2.9343 H 1 UNK 0.0233 57 H21 0.3137 0.4267 -3.6831 H 1 UNK 0.0233 58 H22 0.8655 -1.6556 0.3444 H 1 UNK 0.0607 59 H23 2.2743 -0.1761 1.6233 H 1 UNK 0.0384 60 H24 1.9851 -1.1764 3.0614 H 1 UNK 0.0384 61 H25 4.8877 -1.9519 -2.3885 H 1 UNK 0.0237 62 H26 3.5297 -1.9209 -3.4876 H 1 UNK 0.0237 63 H27 3.7832 -3.3044 -2.4509 H 1 UNK 0.0237 64 H28 -3.3146 0.7828 3.0537 H 1 UNK 0.0275 65 H29 -3.6537 -0.8019 2.4003 H 1 UNK 0.0275 66 H30 -4.5657 0.5834 1.8504 H 1 UNK 0.0275 67 H31 1.5751 -3.8622 -0.7937 H 1 UNK 0.0240 68 H32 1.5058 -4.7420 0.7144 H 1 UNK 0.0240 69 H33 2.9948 -4.6887 -0.1983 H 1 UNK 0.0240 70 H34 3.6435 -2.4865 2.6613 H 1 UNK 0.0240 71 H35 4.1825 -3.8992 1.7856 H 1 UNK 0.0240 72 H36 2.6935 -3.9525 2.6983 H 1 UNK 0.0240 73 H37 -2.0255 0.1168 -0.8259 H 1 UNK 0.0639 74 H38 -2.9669 -2.8814 0.0200 H 1 UNK 0.0715 75 H39 -7.4961 -2.2281 -2.2232 H 1 UNK 0.0298 76 H40 -6.9065 -0.8006 -3.0404 H 1 UNK 0.0298 77 H41 -7.6640 -0.6594 -1.4722 H 1 UNK 0.0298 @BOND 1 1 33 ar 2 1 34 ar 3 2 9 1 4 2 10 1 5 3 18 1 6 4 24 1 7 5 23 2 8 6 26 2 9 7 15 1 10 7 26 am 11 8 32 ar 12 8 34 ar 13 9 10 1 14 9 11 1 15 9 13 1 16 10 12 1 17 11 14 1 18 12 15 1 19 14 16 1 20 15 20 1 21 16 17 1 22 17 18 1 23 17 22 1 24 18 19 1 25 19 23 1 26 19 27 1 27 20 28 1 28 20 31 2 29 21 23 1 30 21 24 1 31 21 29 1 32 21 30 1 33 24 25 1 34 25 26 1 35 31 32 1 36 32 33 ar 37 34 35 1 38 3 36 1 39 4 37 1 40 7 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 13 45 1 48 13 46 1 49 14 47 1 50 14 48 1 51 15 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 18 53 1 56 19 54 1 57 22 55 1 58 22 56 1 59 22 57 1 60 24 58 1 61 25 59 1 62 25 60 1 63 27 61 1 64 27 62 1 65 27 63 1 66 28 64 1 67 28 65 1 68 28 66 1 69 29 67 1 70 29 68 1 71 29 69 1 72 30 70 1 73 30 71 1 74 30 72 1 75 31 73 1 76 33 74 1 77 35 75 1 78 35 76 1 79 35 77 1 @MOLECULE FDBD01331 61 61 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2472 1.7855 -0.0563 O.3 1 UNK -0.4885 2 O1 4.9917 2.2178 -0.1686 O.3 1 UNK -0.3831 3 O2 -3.9408 0.2241 -1.5792 O.2 1 UNK -0.2523 4 O3 1.8337 1.1403 -2.6272 O.2 1 UNK -0.2922 5 N 3.9244 -1.0673 1.1562 N.4 1 UNK 0.2327 6 N1 -5.1226 -0.5602 0.2502 N.am 1 UNK -0.2859 7 N2 -3.1711 0.7624 0.5543 N.am 1 UNK -0.2693 8 C 4.0026 -2.4168 0.5872 C.3 1 UNK -0.0203 9 C1 4.5009 -0.0942 0.2439 C.3 1 UNK -0.0033 10 C2 4.4408 1.3279 0.8065 C.3 1 UNK 0.1285 11 C3 3.3744 -3.4021 1.5785 C.3 1 UNK -0.0193 12 C4 3.2277 -2.4347 -0.7347 C.3 1 UNK -0.0193 13 C5 5.4716 -2.7811 0.3418 C.3 1 UNK -0.0193 14 C6 3.0229 1.7876 1.1383 C.3 1 UNK 0.1204 15 C7 0.9093 1.5276 0.0794 C.ar 1 UNK 0.1312 16 C8 0.1999 0.9040 -0.9425 C.ar 1 UNK 0.0605 17 C9 -1.8088 1.0182 0.3952 C.ar 1 UNK 0.0357 18 C10 0.2690 1.8983 1.2582 C.ar 1 UNK -0.0175 19 C11 -1.1624 0.6487 -0.7844 C.ar 1 UNK -0.0264 20 C12 -1.0932 1.6430 1.4165 C.ar 1 UNK -0.0369 21 C13 -5.2673 -0.6561 1.7013 C.3 1 UNK 0.0133 22 C14 -6.1457 -1.2396 -0.5345 C.3 1 UNK 0.0133 23 C15 -4.0574 0.1468 -0.3542 C.2 1 UNK 0.3064 24 C16 0.8564 0.5089 -2.1809 C.2 1 UNK 0.1637 25 C17 -6.1018 0.4818 2.2521 C.3 1 UNK -0.0492 26 C18 -5.7557 -2.6725 -0.8331 C.3 1 UNK -0.0492 27 C19 0.3540 -0.6981 -2.9638 C.3 1 UNK -0.0013 28 H 5.8937 1.9374 -0.3892 H 1 UNK 0.2102 29 H1 4.4367 -1.0449 2.0379 H 1 UNK 0.2020 30 H2 2.9442 -0.8321 1.3120 H 1 UNK 0.2020 31 H3 -3.5642 1.0482 1.4105 H 1 UNK 0.1564 32 H4 3.9599 -0.1234 -0.6788 H 1 UNK 0.0841 33 H5 5.5301 -0.3480 0.0985 H 1 UNK 0.0841 34 H6 4.9953 1.3345 1.7216 H 1 UNK 0.0681 35 H7 2.3503 -3.1389 1.7424 H 1 UNK 0.0287 36 H8 3.9058 -3.3621 2.5063 H 1 UNK 0.0287 37 H9 3.4284 -4.3932 1.1789 H 1 UNK 0.0287 38 H10 2.2048 -2.1793 -0.5520 H 1 UNK 0.0287 39 H11 3.2797 -3.4128 -1.1654 H 1 UNK 0.0287 40 H12 3.6575 -1.7245 -1.4098 H 1 UNK 0.0287 41 H13 6.0029 -2.7656 1.2705 H 1 UNK 0.0287 42 H14 5.9075 -2.0718 -0.3303 H 1 UNK 0.0287 43 H15 5.5296 -3.7602 -0.0860 H 1 UNK 0.0287 44 H16 2.5863 1.1201 1.8515 H 1 UNK 0.0725 45 H17 3.0486 2.7737 1.5528 H 1 UNK 0.0725 46 H18 0.8002 2.3605 2.0127 H 1 UNK 0.0655 47 H19 -1.6919 0.1865 -1.5401 H 1 UNK 0.0644 48 H20 -1.5715 1.9164 2.2892 H 1 UNK 0.0637 49 H21 -4.2966 -0.6245 2.1504 H 1 UNK 0.0462 50 H22 -5.7626 -1.5768 1.9293 H 1 UNK 0.0462 51 H23 -6.2803 -0.7162 -1.4580 H 1 UNK 0.0462 52 H24 -7.0527 -1.2498 0.0332 H 1 UNK 0.0462 53 H25 -5.6228 1.4134 2.0341 H 1 UNK 0.0245 54 H26 -6.2009 0.3710 3.3117 H 1 UNK 0.0245 55 H27 -7.0712 0.4647 1.7995 H 1 UNK 0.0245 56 H28 -4.8491 -2.6844 -1.4013 H 1 UNK 0.0245 57 H29 -6.5347 -3.1446 -1.3945 H 1 UNK 0.0245 58 H30 -5.6077 -3.2007 0.0856 H 1 UNK 0.0245 59 H31 0.9563 -0.8321 -3.8380 H 1 UNK 0.0309 60 H32 -0.6636 -0.5373 -3.2530 H 1 UNK 0.0309 61 H33 0.4165 -1.5724 -2.3502 H 1 UNK 0.0309 @BOND 1 1 14 1 2 1 15 1 3 2 10 1 4 3 23 2 5 4 24 2 6 5 8 1 7 5 9 1 8 6 21 1 9 6 22 1 10 6 23 am 11 7 17 1 12 7 23 am 13 8 11 1 14 8 12 1 15 8 13 1 16 9 10 1 17 10 14 1 18 15 16 ar 19 15 18 ar 20 16 19 ar 21 16 24 1 22 17 19 ar 23 17 20 ar 24 18 20 ar 25 21 25 1 26 22 26 1 27 24 27 1 28 2 28 1 29 5 29 1 30 5 30 1 31 7 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 11 37 1 38 12 38 1 39 12 39 1 40 12 40 1 41 13 41 1 42 13 42 1 43 13 43 1 44 14 44 1 45 14 45 1 46 18 46 1 47 19 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 22 52 1 53 25 53 1 54 25 54 1 55 25 55 1 56 26 56 1 57 26 57 1 58 26 58 1 59 27 59 1 60 27 60 1 61 27 61 1 @MOLECULE FDBD01332 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.7288 0.9775 -0.3464 S.2 1 UNK -0.0658 2 O 3.6923 -0.2719 0.5275 O.3 1 UNK -0.4904 3 O1 -5.2772 2.0829 -0.8784 O.co2 1 UNK -0.5440 4 O2 -6.5855 0.2868 -0.4454 O.co2 1 UNK -0.5440 5 N -2.6251 -1.4953 0.4000 N.ar 1 UNK -0.2436 6 N1 2.7635 3.1906 0.6741 N.1 1 UNK -0.1907 7 C 5.7746 -0.1375 -0.6949 C.3 1 UNK -0.0124 8 C1 4.4160 -0.8308 -0.5610 C.3 1 UNK 0.0919 9 C2 6.6210 -0.3218 0.5664 C.3 1 UNK -0.0596 10 C3 6.5229 -0.6636 -1.9178 C.3 1 UNK -0.0596 11 C4 2.3251 -0.2903 0.4348 C.ar 1 UNK 0.1378 12 C5 -0.4497 -0.3865 0.2422 C.ar 1 UNK 0.0086 13 C6 1.5899 0.8910 0.4562 C.ar 1 UNK 0.0939 14 C7 1.6828 -1.5193 0.3180 C.ar 1 UNK -0.0180 15 C8 0.1991 0.8428 0.3596 C.ar 1 UNK -0.0311 16 C9 0.2921 -1.5674 0.2212 C.ar 1 UNK -0.0485 17 C10 -1.8879 -0.4368 0.1427 C.ar 1 UNK 0.1091 18 C11 -3.9536 -1.1748 0.1987 C.ar 1 UNK 0.0549 19 C12 -4.2067 0.1186 -0.2075 C.ar 1 UNK 0.0574 20 C13 -4.9640 -2.2271 0.4332 C.3 1 UNK -0.0212 21 C14 2.2381 2.1610 0.5766 C.1 1 UNK 0.1028 22 C15 -5.4389 0.7720 -0.4998 C.2 1 UNK 0.0800 23 H 5.5967 0.9100 -0.8216 H 1 UNK 0.0328 24 H1 3.8584 -0.6959 -1.4642 H 1 UNK 0.0699 25 H2 4.5694 -1.8746 -0.3828 H 1 UNK 0.0699 26 H3 6.8142 -1.3633 0.7172 H 1 UNK 0.0233 27 H4 6.0925 0.0689 1.4108 H 1 UNK 0.0233 28 H5 7.5481 0.2002 0.4532 H 1 UNK 0.0233 29 H6 6.7057 -1.7113 -1.8006 H 1 UNK 0.0233 30 H7 7.4552 -0.1475 -2.0147 H 1 UNK 0.0233 31 H8 5.9321 -0.5005 -2.7949 H 1 UNK 0.0233 32 H9 2.2334 -2.3920 0.3031 H 1 UNK 0.0655 33 H10 -0.3498 1.7166 0.3750 H 1 UNK 0.0638 34 H11 -0.1879 -2.4768 0.1340 H 1 UNK 0.0625 35 H12 -4.4758 -3.1282 0.7408 H 1 UNK 0.0293 36 H13 -5.5081 -2.4069 -0.4704 H 1 UNK 0.0293 37 H14 -5.6398 -1.9083 1.1990 H 1 UNK 0.0293 @BOND 1 1 17 ar 2 1 19 ar 3 2 8 1 4 2 11 1 5 3 22 ar 6 4 22 ar 7 5 17 ar 8 5 18 ar 9 6 21 3 10 7 8 1 11 7 9 1 12 7 10 1 13 11 13 ar 14 11 14 ar 15 12 15 ar 16 12 16 ar 17 12 17 1 18 13 15 ar 19 13 21 1 20 14 16 ar 21 18 19 ar 22 18 20 1 23 19 22 1 24 7 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 20 35 1 37 20 36 1 38 20 37 1 @MOLECULE FDBD01333 84 86 0 0 0 SMALL USER_CHARGES @ATOM 1 S -1.5029 -2.4651 0.6939 S.O2 1 UNK 0.0403 2 O 4.4462 -4.6823 -0.8745 O.2 1 UNK -0.4590 3 O1 10.7205 0.1277 0.4953 O.3 1 UNK -0.4918 4 O2 4.4784 -0.0438 -0.8586 O.2 1 UNK -0.2865 5 O3 -1.8400 -3.3494 -0.4053 O.2 1 UNK -0.1555 6 O4 -2.4162 -1.4020 1.0644 O.2 1 UNK -0.1555 7 N 14.4152 3.2983 0.2889 N.4 1 UNK 0.2353 8 N1 -0.0693 -1.8249 0.4279 N.pl3 1 UNK -0.2209 9 C 14.6518 4.7423 0.1414 C.3 1 UNK -0.0319 10 C1 15.3367 2.7383 1.2899 C.3 1 UNK -0.0319 11 C2 13.0241 3.0842 0.7145 C.3 1 UNK -0.0288 12 C3 15.8473 4.9849 -0.7989 C.3 1 UNK -0.0128 13 C4 16.6601 2.3358 0.6132 C.3 1 UNK -0.0128 14 C5 12.6467 1.6001 0.5483 C.3 1 UNK 0.0217 15 C6 16.1082 6.4973 -0.9189 C.3 1 UNK -0.0511 16 C7 17.7062 2.0055 1.6934 C.3 1 UNK -0.0511 17 C8 11.1344 1.4832 0.2854 C.3 1 UNK 0.0944 18 C9 5.2788 -3.5954 -0.9843 C.ar 1 UNK 0.1171 19 C10 4.6565 -2.3813 -0.6825 C.ar 1 UNK 0.0709 20 C11 6.7325 -3.7448 -1.4186 C.3 1 UNK 0.0062 21 C12 3.3368 -2.7208 -0.4239 C.ar 1 UNK 0.0331 22 C13 7.4683 -4.6679 -0.4302 C.3 1 UNK -0.0464 23 C14 17.2923 6.7374 -1.8735 C.3 1 UNK -0.0651 24 C15 19.0279 1.5935 1.0194 C.3 1 UNK -0.0651 25 C16 3.2538 -4.1014 -0.5439 C.ar 1 UNK 0.1360 26 C17 5.2280 -0.9814 -0.6398 C.2 1 UNK 0.1970 27 C18 8.9879 -4.5175 -0.6259 C.3 1 UNK -0.0555 28 C19 2.2386 -1.9248 -0.0972 C.ar 1 UNK -0.0279 29 C20 6.6789 -0.6920 -0.3266 C.ar 1 UNK 0.0226 30 C21 1.0152 -2.5695 0.1129 C.ar 1 UNK 0.0485 31 C22 9.3749 -0.1291 0.2271 C.ar 1 UNK 0.1205 32 C23 2.0357 -4.7482 -0.3307 C.ar 1 UNK -0.0169 33 C24 0.9244 -3.9637 -0.0038 C.ar 1 UNK -0.0358 34 C25 7.2111 0.5671 -0.6181 C.ar 1 UNK -0.0475 35 C26 7.4971 -1.6584 0.2637 C.ar 1 UNK -0.0475 36 C27 8.5513 0.8486 -0.3409 C.ar 1 UNK -0.0193 37 C28 8.8407 -1.3841 0.5290 C.ar 1 UNK -0.0193 38 C29 9.7263 -5.3757 0.4177 C.3 1 UNK -0.0653 39 C30 -1.1628 -3.4568 2.1581 C.3 1 UNK 0.0736 40 H 14.5782 2.8309 -0.6030 H 1 UNK 0.2033 41 H1 0.0318 -0.8479 0.4954 H 1 UNK 0.1733 42 H2 14.8631 5.1669 1.1006 H 1 UNK 0.0814 43 H3 13.7789 5.2015 -0.2734 H 1 UNK 0.0814 44 H4 14.8911 1.8758 1.7397 H 1 UNK 0.0814 45 H5 15.5335 3.4753 2.0403 H 1 UNK 0.0814 46 H6 12.3731 3.6850 0.1144 H 1 UNK 0.0815 47 H7 12.9246 3.3596 1.7437 H 1 UNK 0.0815 48 H8 15.6275 4.5832 -1.7660 H 1 UNK 0.0317 49 H9 16.7165 4.5038 -0.4016 H 1 UNK 0.0317 50 H10 17.0134 3.1457 0.0098 H 1 UNK 0.0317 51 H11 16.4995 1.4765 -0.0038 H 1 UNK 0.0317 52 H12 12.8961 1.0662 1.4414 H 1 UNK 0.0350 53 H13 13.1860 1.1845 -0.2771 H 1 UNK 0.0350 54 H14 16.3406 6.8972 0.0460 H 1 UNK 0.0264 55 H15 15.2349 6.9814 -1.3035 H 1 UNK 0.0264 56 H16 17.3495 1.2001 2.3009 H 1 UNK 0.0264 57 H17 17.8715 2.8677 2.3051 H 1 UNK 0.0264 58 H18 10.6043 2.1267 0.9561 H 1 UNK 0.0698 59 H19 10.9228 1.7704 -0.7234 H 1 UNK 0.0698 60 H20 7.2031 -2.7839 -1.4278 H 1 UNK 0.0344 61 H21 6.7708 -4.1687 -2.4003 H 1 UNK 0.0344 62 H22 7.1838 -5.6835 -0.6105 H 1 UNK 0.0269 63 H23 7.2083 -4.3986 0.5722 H 1 UNK 0.0269 64 H24 18.1650 6.2530 -1.4881 H 1 UNK 0.0230 65 H25 17.4754 7.7883 -1.9574 H 1 UNK 0.0230 66 H26 17.0593 6.3378 -2.8383 H 1 UNK 0.0230 67 H27 18.8627 0.7313 0.4077 H 1 UNK 0.0230 68 H28 19.7548 1.3641 1.7703 H 1 UNK 0.0230 69 H29 19.3846 2.3988 0.4119 H 1 UNK 0.0230 70 H30 9.2636 -3.4909 -0.5032 H 1 UNK 0.0263 71 H31 9.2552 -4.8431 -1.6095 H 1 UNK 0.0263 72 H32 2.3255 -0.8999 -0.0138 H 1 UNK 0.0644 73 H33 1.9571 -5.7740 -0.4117 H 1 UNK 0.0655 74 H34 0.0142 -4.4232 0.1556 H 1 UNK 0.0638 75 H35 6.6110 1.2927 -1.0403 H 1 UNK 0.0626 76 H36 7.1057 -2.5821 0.5056 H 1 UNK 0.0626 77 H37 8.9353 1.7820 -0.5562 H 1 UNK 0.0654 78 H38 9.4407 -2.1109 0.9494 H 1 UNK 0.0654 79 H39 9.4588 -5.0499 1.4011 H 1 UNK 0.0230 80 H40 10.7826 -5.2714 0.2824 H 1 UNK 0.0230 81 H41 9.4507 -6.4023 0.2948 H 1 UNK 0.0230 82 H42 -2.0563 -3.9602 2.4633 H 1 UNK 0.0482 83 H43 -0.8239 -2.8207 2.9489 H 1 UNK 0.0482 84 H44 -0.4061 -4.1788 1.9320 H 1 UNK 0.0482 @BOND 1 1 5 2 2 1 6 2 3 8 1 1 4 1 39 1 5 18 2 ar 6 25 2 ar 7 3 17 1 8 31 3 1 9 26 4 2 10 7 9 1 11 7 10 1 12 11 7 1 13 30 8 1 14 9 12 1 15 10 13 1 16 14 11 1 17 12 15 1 18 13 16 1 19 17 14 1 20 15 23 1 21 16 24 1 22 19 18 ar 23 18 20 1 24 19 21 ar 25 26 19 1 26 20 22 1 27 21 25 ar 28 21 28 ar 29 22 27 1 30 25 32 ar 31 29 26 1 32 27 38 1 33 28 30 ar 34 34 29 ar 35 29 35 ar 36 30 33 ar 37 36 31 ar 38 31 37 ar 39 32 33 ar 40 34 36 ar 41 35 37 ar 42 7 40 1 43 8 41 1 44 9 42 1 45 9 43 1 46 10 44 1 47 10 45 1 48 11 46 1 49 11 47 1 50 12 48 1 51 12 49 1 52 13 50 1 53 13 51 1 54 14 52 1 55 14 53 1 56 15 54 1 57 15 55 1 58 16 56 1 59 16 57 1 60 17 58 1 61 17 59 1 62 20 60 1 63 20 61 1 64 22 62 1 65 22 63 1 66 23 64 1 67 23 65 1 68 23 66 1 69 24 67 1 70 24 68 1 71 24 69 1 72 27 70 1 73 27 71 1 74 28 72 1 75 32 73 1 76 33 74 1 77 34 75 1 78 35 76 1 79 36 77 1 80 37 78 1 81 38 79 1 82 38 80 1 83 38 81 1 84 39 82 1 85 39 83 1 86 39 84 1 @MOLECULE FDBD01334 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9385 -1.5298 -1.4084 F 1 UNK -0.2055 2 F1 -7.9387 1.5300 -1.4082 F 1 UNK -0.2055 3 O 3.3596 0.5287 0.8354 O.3 1 UNK -0.4858 4 O1 -3.3596 -0.5287 0.8353 O.3 1 UNK -0.4858 5 O2 2.1729 2.8754 1.7973 O.3 1 UNK -0.3828 6 O3 -2.1726 -2.8757 1.7973 O.3 1 UNK -0.3828 7 N 0.0002 -0.0001 0.9357 N.4 1 UNK 0.2308 8 C 2.5117 1.3401 0.0081 C.3 1 UNK 0.1312 9 C1 -2.5117 -1.3400 0.0079 C.3 1 UNK 0.1312 10 C2 1.4780 1.9894 0.9203 C.3 1 UNK 0.1313 11 C3 -1.4780 -1.9895 0.9200 C.3 1 UNK 0.1313 12 C4 3.3167 2.3999 -0.7417 C.3 1 UNK -0.0090 13 C5 -3.3168 -2.3998 -0.7418 C.3 1 UNK -0.0090 14 C6 0.6990 0.9755 1.7612 C.3 1 UNK -0.0034 15 C7 -0.6985 -0.9759 1.7612 C.3 1 UNK -0.0034 16 C8 4.2974 1.7095 -1.6808 C.3 1 UNK -0.0207 17 C9 -4.2976 -1.7094 -1.6810 C.3 1 UNK -0.0207 18 C10 4.9984 0.5848 -0.9745 C.ar 1 UNK -0.0029 19 C11 -4.9985 -0.5847 -0.9745 C.ar 1 UNK -0.0029 20 C12 4.4911 0.0574 0.2204 C.ar 1 UNK 0.1244 21 C13 -4.4911 -0.0574 0.2203 C.ar 1 UNK 0.1244 22 C14 6.1622 0.0319 -1.5247 C.ar 1 UNK -0.0198 23 C15 -6.1623 -0.0318 -1.5246 C.ar 1 UNK -0.0198 24 C16 5.1615 -0.9798 0.8738 C.ar 1 UNK -0.0169 25 C17 -5.1615 0.9798 0.8738 C.ar 1 UNK -0.0169 26 C18 6.8231 -1.0124 -0.8771 C.ar 1 UNK 0.1239 27 C19 -6.8231 1.0125 -0.8770 C.ar 1 UNK 0.1239 28 C20 6.3251 -1.5152 0.3231 C.ar 1 UNK -0.0230 29 C21 -6.3251 1.5152 0.3233 C.ar 1 UNK -0.0230 30 H 2.6708 3.5232 1.2745 H 1 UNK 0.2102 31 H1 -2.6708 -3.5234 1.2746 H 1 UNK 0.2102 32 H2 0.6773 -0.4850 0.3467 H 1 UNK 0.2015 33 H3 -0.6853 0.4908 0.3616 H 1 UNK 0.2015 34 H4 2.0342 0.7369 -0.7355 H 1 UNK 0.0761 35 H5 -2.0342 -0.7367 -0.7357 H 1 UNK 0.0761 36 H6 0.7648 2.4979 0.3058 H 1 UNK 0.0684 37 H7 -0.7651 -2.4979 0.3050 H 1 UNK 0.0684 38 H8 3.8557 3.0027 -0.0409 H 1 UNK 0.0305 39 H9 2.6547 3.0226 -1.3064 H 1 UNK 0.0305 40 H10 -3.8558 -3.0025 -0.0409 H 1 UNK 0.0305 41 H11 -2.6548 -3.0226 -1.3065 H 1 UNK 0.0305 42 H12 1.3840 0.4588 2.4005 H 1 UNK 0.0841 43 H13 -0.0331 1.5115 2.3284 H 1 UNK 0.0841 44 H14 -1.3832 -0.4594 2.4009 H 1 UNK 0.0841 45 H15 0.0336 -1.5121 2.3281 H 1 UNK 0.0841 46 H16 5.0227 2.4205 -2.0173 H 1 UNK 0.0315 47 H17 3.7570 1.3116 -2.5142 H 1 UNK 0.0315 48 H18 -5.0230 -2.4204 -2.0175 H 1 UNK 0.0315 49 H19 -3.7573 -1.3115 -2.5145 H 1 UNK 0.0315 50 H20 6.5331 0.3995 -2.4149 H 1 UNK 0.0650 51 H21 -6.5333 -0.3994 -2.4147 H 1 UNK 0.0650 52 H22 4.7951 -1.3499 1.7648 H 1 UNK 0.0655 53 H23 -4.7950 1.3499 1.7647 H 1 UNK 0.0655 54 H24 6.8175 -2.2839 0.8044 H 1 UNK 0.0647 55 H25 -6.8175 2.2838 0.8048 H 1 UNK 0.0647 @BOND 1 1 26 1 2 2 27 1 3 3 8 1 4 3 20 1 5 4 9 1 6 4 21 1 7 5 10 1 8 6 11 1 9 7 14 1 10 7 15 1 11 8 10 1 12 8 12 1 13 9 11 1 14 9 13 1 15 10 14 1 16 11 15 1 17 12 16 1 18 13 17 1 19 16 18 1 20 17 19 1 21 18 20 ar 22 18 22 ar 23 19 21 ar 24 19 23 ar 25 20 24 ar 26 21 25 ar 27 22 26 ar 28 23 27 ar 29 24 28 ar 30 25 29 ar 31 26 28 ar 32 27 29 ar 33 5 30 1 34 6 31 1 35 7 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 17 49 1 53 22 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 28 54 1 58 29 55 1 @MOLECULE FDBD01335 79 83 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5577 -1.3380 -0.1535 O.3 1 UNK -0.4506 2 O1 0.2982 -3.8204 -1.2946 O.2 1 UNK -0.4957 3 O2 1.1322 3.8371 -1.1828 O.3 1 UNK -0.4526 4 O3 2.5061 4.6894 0.6025 O.3 1 UNK -0.4526 5 O4 -1.5020 -1.3946 -2.2535 O.2 1 UNK -0.2476 6 O5 -3.9662 -1.3276 -1.2806 O.3 1 UNK -0.3769 7 O6 -5.3453 -3.0502 0.7152 O.3 1 UNK -0.4678 8 O7 -1.7544 4.0047 -1.0138 O.3 1 UNK -0.3891 9 O8 -4.4750 -1.9504 2.5485 O.2 1 UNK -0.2507 10 N 4.0887 -1.9224 1.0021 N.4 1 UNK 0.2432 11 C 3.0972 -1.7363 -0.0839 C.3 1 UNK 0.0232 12 C1 1.8170 -0.9045 0.2491 C.3 1 UNK 0.0782 13 C2 3.9498 -1.2496 -1.2652 C.3 1 UNK 0.0026 14 C3 0.7357 -1.4337 -0.7254 C.3 1 UNK 0.1719 15 C4 5.2504 -2.5503 0.3259 C.3 1 UNK -0.0308 16 C5 5.2771 -1.9877 -1.0942 C.3 1 UNK -0.0068 17 C6 2.4243 -3.0506 -0.4773 C.2 1 UNK 0.0086 18 C7 2.0161 0.5951 0.3345 C.ar 1 UNK -0.0273 19 C8 4.5648 -0.6928 1.6710 C.3 1 UNK -0.0270 20 C9 1.1522 -2.8593 -0.8390 C.2 1 UNK 0.1402 21 C10 3.5012 0.1661 2.3577 C.3 1 UNK 0.0131 22 C11 2.8263 1.1065 1.3866 C.ar 1 UNK -0.0349 23 C12 1.4167 1.4924 -0.5660 C.ar 1 UNK -0.0121 24 C13 3.0256 2.4918 1.5251 C.ar 1 UNK -0.0125 25 C14 1.6378 2.8453 -0.3988 C.ar 1 UNK 0.1665 26 C15 2.4191 3.3318 0.6179 C.ar 1 UNK 0.1665 27 C16 -1.6088 -1.3278 -1.0348 C.2 1 UNK 0.3404 28 C17 -2.9418 -1.2192 -0.2940 C.3 1 UNK 0.1721 29 C18 0.9290 -5.0916 -1.3450 C.3 1 UNK 0.0785 30 C19 -3.0762 0.1182 0.4642 C.3 1 UNK -0.0129 31 C20 1.6877 5.0036 -0.5426 C.3 1 UNK 0.2332 32 C21 -3.0709 -2.4351 0.6395 C.3 1 UNK 0.0841 33 C22 -3.0054 1.3687 -0.4278 C.3 1 UNK -0.0473 34 C23 -3.1783 2.6466 0.4066 C.3 1 UNK -0.0244 35 C24 -3.0424 3.9570 -0.3966 C.3 1 UNK 0.0605 36 C25 -4.3581 -2.4425 1.4336 C.2 1 UNK 0.3101 37 C26 -4.0872 4.0727 -1.5075 C.3 1 UNK -0.0363 38 C27 -3.1570 5.1596 0.5460 C.3 1 UNK -0.0363 39 C28 -6.6264 -3.1018 1.3508 C.3 1 UNK 0.0817 40 H -3.9119 -0.5728 -1.8874 H 1 UNK 0.2109 41 H1 -1.6569 3.2515 -1.6172 H 1 UNK 0.2101 42 H2 3.6476 -2.4625 1.7465 H 1 UNK 0.2043 43 H3 1.4928 -1.0531 1.2579 H 1 UNK 0.0452 44 H4 4.0951 -0.1905 -1.2182 H 1 UNK 0.0328 45 H5 3.4902 -1.4440 -2.2117 H 1 UNK 0.0328 46 H6 0.6725 -0.9028 -1.6522 H 1 UNK 0.0825 47 H7 5.1339 -3.6136 0.3008 H 1 UNK 0.0815 48 H8 6.1623 -2.3393 0.8444 H 1 UNK 0.0815 49 H9 6.0986 -1.3126 -1.2137 H 1 UNK 0.0319 50 H10 5.3994 -2.7596 -1.8250 H 1 UNK 0.0319 51 H11 2.8931 -3.9699 -0.4652 H 1 UNK 0.0666 52 H12 5.0454 -0.0861 0.9322 H 1 UNK 0.0818 53 H13 5.2082 -1.0290 2.4571 H 1 UNK 0.0818 54 H14 3.9667 0.7416 3.1304 H 1 UNK 0.0365 55 H15 2.7556 -0.4871 2.7607 H 1 UNK 0.0365 56 H16 0.8233 1.1472 -1.3366 H 1 UNK 0.0658 57 H17 3.6111 2.8690 2.2867 H 1 UNK 0.0658 58 H18 0.2338 -5.8207 -1.7055 H 1 UNK 0.0660 59 H19 1.2572 -5.3660 -0.3643 H 1 UNK 0.0660 60 H20 1.7713 -5.0459 -2.0032 H 1 UNK 0.0660 61 H21 -2.2855 0.1755 1.1829 H 1 UNK 0.0298 62 H22 -4.0489 0.1180 0.9101 H 1 UNK 0.0298 63 H23 0.8825 5.6315 -0.2228 H 1 UNK 0.1166 64 H24 2.3171 5.4892 -1.2588 H 1 UNK 0.1166 65 H25 -2.2488 -2.4268 1.3244 H 1 UNK 0.0412 66 H26 -3.0722 -3.3101 0.0237 H 1 UNK 0.0412 67 H27 -3.7834 1.3208 -1.1608 H 1 UNK 0.0267 68 H28 -2.0467 1.3968 -0.9022 H 1 UNK 0.0267 69 H29 -2.4344 2.6471 1.1757 H 1 UNK 0.0293 70 H30 -4.1766 2.6269 0.7911 H 1 UNK 0.0293 71 H31 -4.0046 3.2317 -2.1638 H 1 UNK 0.0257 72 H32 -3.9219 4.9739 -2.0601 H 1 UNK 0.0257 73 H33 -5.0660 4.0934 -1.0758 H 1 UNK 0.0257 74 H34 -2.4249 5.0757 1.3218 H 1 UNK 0.0257 75 H35 -4.1351 5.1812 0.9793 H 1 UNK 0.0257 76 H36 -2.9910 6.0617 -0.0050 H 1 UNK 0.0257 77 H37 -7.3243 -3.5953 0.7071 H 1 UNK 0.0661 78 H38 -6.9663 -2.1069 1.5495 H 1 UNK 0.0661 79 H39 -6.5465 -3.6419 2.2710 H 1 UNK 0.0661 @BOND 1 1 14 1 2 1 27 1 3 2 20 1 4 2 29 1 5 3 25 1 6 3 31 1 7 4 26 1 8 4 31 1 9 5 27 2 10 6 28 1 11 7 36 1 12 7 39 1 13 8 35 1 14 9 36 2 15 10 11 1 16 10 15 1 17 10 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 12 14 1 22 12 18 1 23 13 16 1 24 14 20 1 25 15 16 1 26 17 20 2 27 18 22 ar 28 18 23 ar 29 19 21 1 30 21 22 1 31 22 24 ar 32 23 25 ar 33 24 26 ar 34 25 26 ar 35 27 28 1 36 28 30 1 37 28 32 1 38 30 33 1 39 32 36 1 40 33 34 1 41 34 35 1 42 35 37 1 43 35 38 1 44 6 40 1 45 8 41 1 46 10 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 17 51 1 56 19 52 1 57 19 53 1 58 21 54 1 59 21 55 1 60 23 56 1 61 24 57 1 62 29 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 37 71 1 76 37 72 1 77 37 73 1 78 38 74 1 79 38 75 1 80 38 76 1 81 39 77 1 82 39 78 1 83 39 79 1 @MOLECULE FDBD01336 62 66 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.9013 -2.8453 -0.5272 F 1 UNK -0.1659 2 F1 4.5230 -4.2964 0.3091 F 1 UNK -0.1659 3 F2 4.3828 -3.7530 -1.7919 F 1 UNK -0.1659 4 O -0.1064 -3.8749 0.7522 O.2 1 UNK -0.2699 5 N 3.6988 1.4314 0.6778 N.4 1 UNK -0.1492 6 N1 0.0003 -1.6146 0.1319 N.am 1 UNK -0.2813 7 N2 -4.8597 -0.3091 0.6335 N.3 1 UNK -0.2834 8 N3 5.1431 3.0957 1.0122 N.4 1 UNK -0.3068 9 N4 -3.2634 1.2327 -0.1284 N.3 1 UNK -0.2142 10 N5 -5.4017 1.9730 0.7005 N.3 1 UNK -0.2226 11 N6 0.1915 1.9437 -2.2793 N.3 1 UNK -0.2626 12 C 3.2236 0.1657 0.3874 C.3 1 UNK 0.2167 13 C1 1.3935 -1.3590 0.1135 C.3 1 UNK 0.0404 14 C2 3.6376 -2.1371 -0.2148 C.3 1 UNK 0.0628 15 C3 1.8516 -0.0856 0.4057 C.3 1 UNK 0.0314 16 C4 4.1166 -0.8601 0.0771 C.3 1 UNK 0.0219 17 C5 2.2657 -2.3884 -0.1967 C.3 1 UNK -0.0284 18 C6 -2.1143 -2.7737 0.3441 C.3 1 UNK 0.0388 19 C7 -4.1867 -1.5356 0.4415 C.3 1 UNK 0.0372 20 C8 -4.8973 -2.7036 0.1646 C.3 1 UNK -0.0292 21 C9 -2.7951 -1.5706 0.5313 C.3 1 UNK -0.0281 22 C10 -0.6635 -2.8109 0.4375 C.2 1 UNK 0.2483 23 C11 2.9475 2.5331 0.9989 C.3 1 UNK 0.1976 24 C12 -2.8250 -3.9416 0.0673 C.3 1 UNK -0.0493 25 C13 -4.2165 -3.9066 -0.0225 C.3 1 UNK -0.0564 26 C14 4.5919 -3.2341 -0.5468 C.3 1 UNK 0.4177 27 C15 5.0131 1.8254 0.7001 C.3 1 UNK 0.2513 28 C16 3.8591 3.5429 1.1997 C.3 1 UNK 0.0818 29 C17 -6.3880 -2.6953 0.0626 C.3 1 UNK -0.0380 30 C18 -4.4912 1.0272 0.3908 C.3 1 UNK 0.2200 31 C19 3.5999 4.9433 1.5669 C.3 1 UNK -0.0186 32 C20 -2.9429 2.5247 -0.3484 C.3 1 UNK 0.0775 33 C21 -1.6290 2.7440 -0.9038 C.3 1 UNK 0.0186 34 C22 -3.7867 3.5815 -0.0735 C.3 1 UNK -0.0174 35 C23 -5.0156 3.2423 0.4550 C.3 1 UNK 0.0332 36 C24 -0.9191 3.9083 -0.6301 C.3 1 UNK -0.0497 37 C25 -1.0342 1.8012 -1.7272 C.3 1 UNK 0.0367 38 C26 0.3449 4.0913 -1.1798 C.3 1 UNK -0.0430 39 C27 0.8509 3.0880 -1.9905 C.3 1 UNK 0.0276 40 H -0.5775 -0.8521 -0.1004 H 1 UNK 0.1551 41 H1 -5.7635 -0.4083 1.0110 H 1 UNK 0.1550 42 H2 5.9773 3.6122 1.0935 H 1 UNK 0.1707 43 H3 1.1857 0.6690 0.6344 H 1 UNK 0.0702 44 H4 5.1316 -0.6741 0.0635 H 1 UNK 0.0689 45 H5 1.9049 -3.3310 -0.4121 H 1 UNK 0.0642 46 H6 -2.2693 -0.7066 0.7362 H 1 UNK 0.0644 47 H7 1.9199 2.5916 1.0737 H 1 UNK 0.1400 48 H8 -2.3212 -4.8316 -0.0711 H 1 UNK 0.0625 49 H9 -4.7423 -4.7707 -0.2273 H 1 UNK 0.0621 50 H10 5.8065 1.1979 0.4958 H 1 UNK 0.1603 51 H11 -6.7515 -1.7031 0.2307 H 1 UNK 0.0278 52 H12 -6.7995 -3.3552 0.7976 H 1 UNK 0.0278 53 H13 -6.6805 -3.0217 -0.9135 H 1 UNK 0.0278 54 H14 4.5284 5.4693 1.6451 H 1 UNK 0.0294 55 H15 3.0906 4.9770 2.5073 H 1 UNK 0.0294 56 H16 2.9921 5.4024 0.8155 H 1 UNK 0.0294 57 H17 -3.5164 4.5614 -0.2515 H 1 UNK 0.0654 58 H18 -5.6772 4.0031 0.6751 H 1 UNK 0.0831 59 H19 -1.3290 4.6337 -0.0212 H 1 UNK 0.0625 60 H20 -1.5596 0.9368 -1.9315 H 1 UNK 0.0836 61 H21 0.8890 4.9474 -0.9900 H 1 UNK 0.0633 62 H22 1.7890 3.2226 -2.3990 H 1 UNK 0.0829 @BOND 1 1 26 1 2 2 26 1 3 3 26 1 4 4 22 2 5 5 12 1 6 5 23 1 7 5 27 1 8 6 13 1 9 6 22 am 10 7 19 1 11 7 30 1 12 8 27 1 13 8 28 1 14 9 30 1 15 9 32 1 16 10 30 1 17 10 35 1 18 11 37 1 19 11 39 1 20 12 15 1 21 12 16 1 22 13 15 1 23 13 17 1 24 14 16 1 25 14 17 1 26 14 26 1 27 18 21 1 28 18 22 1 29 18 24 1 30 19 20 1 31 19 21 1 32 20 25 1 33 20 29 1 34 23 28 1 35 24 25 1 36 28 31 1 37 32 33 1 38 32 34 1 39 33 36 1 40 33 37 1 41 34 35 1 42 36 38 1 43 38 39 1 44 6 40 1 45 7 41 1 46 8 42 1 47 15 43 1 48 16 44 1 49 17 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 27 50 1 55 29 51 1 56 29 52 1 57 29 53 1 58 31 54 1 59 31 55 1 60 31 56 1 61 34 57 1 62 35 58 1 63 36 59 1 64 37 60 1 65 38 61 1 66 39 62 1 @MOLECULE FDBD01337 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.9872 0.8218 0.4880 Cl 1 UNK -0.0835 2 N 3.0809 -0.1473 0.4195 N.4 1 UNK 0.2276 3 C 1.1794 1.2771 -0.4290 C.3 1 UNK 0.0217 4 C1 -0.0545 0.3953 -0.2505 C.ar 1 UNK -0.0348 5 C2 2.2228 1.0110 0.6789 C.3 1 UNK -0.0270 6 C3 0.0623 -1.0090 -0.3516 C.ar 1 UNK -0.0386 7 C4 1.3922 -1.6758 -0.6080 C.3 1 UNK 0.0129 8 C5 2.3968 -1.4343 0.5183 C.3 1 UNK -0.0296 9 C6 0.8875 2.7862 -0.4847 C.3 1 UNK -0.0535 10 C7 -1.3268 0.9359 0.0131 C.ar 1 UNK -0.0395 11 C8 -1.0779 -1.8200 -0.2049 C.ar 1 UNK -0.0567 12 C9 -2.4495 0.1184 0.1611 C.ar 1 UNK 0.0413 13 C10 -2.3260 -1.2595 0.0498 C.ar 1 UNK -0.0431 14 H 3.8439 -0.1380 1.0964 H 1 UNK 0.2014 15 H1 3.4055 -0.0614 -0.5437 H 1 UNK 0.2014 16 H2 1.5666 0.9991 -1.3870 H 1 UNK 0.0398 17 H3 2.8445 1.8770 0.7714 H 1 UNK 0.0820 18 H4 1.6776 0.7994 1.5749 H 1 UNK 0.0820 19 H5 1.7993 -1.2897 -1.5191 H 1 UNK 0.0365 20 H6 1.2201 -2.7301 -0.6686 H 1 UNK 0.0365 21 H7 1.8750 -1.4702 1.4517 H 1 UNK 0.0817 22 H8 3.1445 -2.1960 0.4434 H 1 UNK 0.0817 23 H9 0.4965 3.1089 0.4576 H 1 UNK 0.0237 24 H10 0.1707 2.9827 -1.2544 H 1 UNK 0.0237 25 H11 1.7923 3.3169 -0.6960 H 1 UNK 0.0237 26 H12 -1.4326 1.9589 0.0989 H 1 UNK 0.0635 27 H13 -0.9875 -2.8447 -0.2873 H 1 UNK 0.0621 28 H14 -3.1550 -1.8650 0.1553 H 1 UNK 0.0632 @BOND 1 1 12 1 2 2 5 1 3 2 8 1 4 3 4 1 5 3 5 1 6 3 9 1 7 4 6 ar 8 4 10 ar 9 6 7 1 10 6 11 ar 11 7 8 1 12 10 12 ar 13 11 13 ar 14 12 13 ar 15 2 14 1 16 2 15 1 17 3 16 1 18 5 17 1 19 5 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 13 28 1 @MOLECULE FDBD01338 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4518 1.7245 2.1907 O.3 1 UNK -0.3883 2 O1 2.1725 -1.9599 -0.2274 O.2 1 UNK -0.2697 3 N -0.3537 -1.1996 -0.1937 N.4 1 UNK 0.2380 4 N1 3.0675 0.1718 -0.3340 N.am 1 UNK -0.2813 5 N2 5.3956 -1.0926 1.8535 N.1 1 UNK -0.1946 6 C -1.7055 -0.6443 -0.1784 C.3 1 UNK -0.0081 7 C1 -3.3011 0.8614 1.0724 C.3 1 UNK 0.0720 8 C2 -3.3948 0.7509 -1.4429 C.3 1 UNK -0.0328 9 C3 -4.1679 -1.2139 -0.0621 C.3 1 UNK -0.0328 10 C4 -1.8743 0.2822 1.0439 C.3 1 UNK 0.0220 11 C5 -1.9690 0.1697 -1.4657 C.3 1 UNK -0.0038 12 C6 -2.7393 -1.7888 -0.0874 C.3 1 UNK -0.0038 13 C7 -3.5483 1.6637 -0.2161 C.3 1 UNK -0.0207 14 C8 -4.3188 -0.2895 1.1564 C.3 1 UNK -0.0207 15 C9 -4.4095 -0.4014 -1.3460 C.3 1 UNK -0.0468 16 C10 0.6392 -0.1386 -0.2647 C.3 1 UNK 0.0449 17 C11 2.0229 -0.7377 -0.2754 C.2 1 UNK 0.2617 18 C12 4.4662 -0.2418 -0.4569 C.3 1 UNK 0.1131 19 C13 2.9375 1.6264 -0.3921 C.3 1 UNK 0.0162 20 C14 5.1839 1.0271 -0.9203 C.3 1 UNK -0.0196 21 C15 4.3627 2.1480 -0.2888 C.3 1 UNK -0.0345 22 C16 4.9858 -0.7175 0.8349 C.1 1 UNK 0.0851 23 H -2.8073 2.4470 2.1307 H 1 UNK 0.2102 24 H1 -0.2513 -1.8084 -1.0056 H 1 UNK 0.2024 25 H2 -0.2072 -1.7278 0.6665 H 1 UNK 0.2024 26 H3 -3.5705 1.3129 -2.3363 H 1 UNK 0.0304 27 H4 -4.8776 -2.0123 -0.0008 H 1 UNK 0.0304 28 H5 -1.1678 1.0834 0.9816 H 1 UNK 0.0351 29 H6 -1.7059 -0.2813 1.9378 H 1 UNK 0.0351 30 H7 -1.8612 -0.4697 -2.3168 H 1 UNK 0.0325 31 H8 -1.2646 0.9732 -1.5219 H 1 UNK 0.0325 32 H9 -2.5680 -2.3495 0.8077 H 1 UNK 0.0325 33 H10 -2.6334 -2.4238 -0.9420 H 1 UNK 0.0325 34 H11 -2.8386 2.4621 -0.2778 H 1 UNK 0.0296 35 H12 -4.5416 2.0610 -0.1967 H 1 UNK 0.0296 36 H13 -5.3096 0.1141 1.1745 H 1 UNK 0.0296 37 H14 -4.1401 -0.8523 2.0487 H 1 UNK 0.0296 38 H15 -4.2994 -1.0420 -2.1959 H 1 UNK 0.0271 39 H16 -5.3989 0.0052 -1.3215 H 1 UNK 0.0271 40 H17 0.5358 0.5028 0.5855 H 1 UNK 0.0912 41 H18 0.4907 0.4265 -1.1611 H 1 UNK 0.0912 42 H19 4.6038 -1.0561 -1.1372 H 1 UNK 0.0659 43 H20 2.3449 1.9848 0.4235 H 1 UNK 0.0465 44 H21 2.4516 1.9532 -1.2877 H 1 UNK 0.0465 45 H22 5.1778 1.1025 -1.9876 H 1 UNK 0.0294 46 H23 6.2147 1.0522 -0.6345 H 1 UNK 0.0294 47 H24 4.6430 2.3020 0.7323 H 1 UNK 0.0281 48 H25 4.5016 3.0945 -0.7681 H 1 UNK 0.0281 @BOND 1 1 7 1 2 2 17 2 3 3 6 1 4 3 16 1 5 4 17 am 6 4 18 1 7 4 19 1 8 5 22 3 9 6 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 7 13 1 14 7 14 1 15 8 11 1 16 8 13 1 17 8 15 1 18 9 12 1 19 9 14 1 20 9 15 1 21 16 17 1 22 18 20 1 23 18 22 1 24 19 21 1 25 20 21 1 26 1 23 1 27 3 24 1 28 3 25 1 29 8 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 @MOLECULE FDBD01339 106 114 0 0 0 SMALL USER_CHARGES @ATOM 1 O 10.9196 0.5855 -0.7991 O.3 1 UNK -0.4671 2 O1 9.5638 0.8829 -2.5749 O.2 1 UNK -0.2496 3 O2 3.3304 0.5104 3.1800 O.3 1 UNK -0.4948 4 O3 3.4793 0.4314 -0.2615 O.3 1 UNK -0.4676 5 O4 4.1438 -0.3100 -2.2860 O.2 1 UNK -0.2503 6 N 8.4106 4.7090 -0.9813 N.4 1 UNK 0.2391 7 N1 7.8846 0.4822 0.1032 N.4 1 UNK -0.3566 8 N2 3.2725 -3.0814 -2.5341 N.4 1 UNK 0.2391 9 N3 5.7494 -3.7868 2.8383 N.4 1 UNK -0.3572 10 C 8.8798 3.5180 -1.7241 C.3 1 UNK 0.0037 11 C1 9.3284 2.3933 -0.7426 C.3 1 UNK 0.1503 12 C2 10.7023 4.4361 -0.0990 C.3 1 UNK 0.0012 13 C3 10.0977 4.0593 -2.5171 C.3 1 UNK 0.0037 14 C4 10.3402 2.9829 0.2706 C.3 1 UNK -0.0187 15 C5 11.2362 4.4502 -1.5469 C.3 1 UNK -0.0374 16 C6 9.4060 5.2708 -0.0447 C.3 1 UNK -0.0286 17 C7 8.1460 1.8044 0.0315 C.3 1 UNK 0.0429 18 C8 7.0502 4.6573 -0.4206 C.3 1 UNK -0.0274 19 C9 10.6102 3.1259 -3.6316 C.3 1 UNK -0.0479 20 C10 7.1733 2.4863 0.7658 C.3 1 UNK -0.0127 21 C11 9.9468 1.2204 -1.4647 C.2 1 UNK 0.3244 22 C12 7.0561 3.9891 0.9651 C.3 1 UNK 0.0150 23 C13 6.3168 1.5172 1.2811 C.3 1 UNK 0.0068 24 C14 6.7814 0.2837 0.8466 C.3 1 UNK 0.0475 25 C15 11.6722 3.8491 -4.4808 C.3 1 UNK -0.0648 26 C16 5.1829 1.6296 2.0839 C.3 1 UNK -0.0102 27 C17 6.1220 -0.8952 1.1880 C.3 1 UNK -0.0305 28 C18 4.9329 -0.7890 1.9211 C.3 1 UNK 0.0051 29 C19 4.1032 -2.0504 2.1901 C.3 1 UNK 0.0287 30 C20 2.6608 -2.3842 0.1630 C.3 1 UNK 0.0041 31 C21 4.4857 0.4548 2.3964 C.3 1 UNK 0.1246 32 C22 2.6837 -1.8419 1.5900 C.3 1 UNK -0.0330 33 C23 3.9594 -1.9039 -0.5181 C.3 1 UNK 0.1059 34 C24 4.3474 -2.9931 -1.5125 C.3 1 UNK -0.0030 35 C25 11.4545 -0.5186 -1.5413 C.3 1 UNK 0.0817 36 C26 4.9446 -3.3167 1.8597 C.3 1 UNK 0.0280 37 C27 4.5191 -4.2841 -0.6793 C.3 1 UNK 0.0186 38 C28 1.6166 -2.1451 -0.8811 C.2 1 UNK -0.0252 39 C29 5.1340 -4.1525 0.7333 C.3 1 UNK -0.0132 40 C30 1.8466 -2.9487 -2.1376 C.3 1 UNK -0.0097 41 C31 6.1280 -5.0619 1.0900 C.3 1 UNK 0.0033 42 C32 3.8733 -0.5206 -1.1134 C.2 1 UNK 0.3160 43 C33 6.4909 -4.8174 2.4048 C.3 1 UNK 0.0469 44 C34 3.4516 -4.2253 -3.4414 C.3 1 UNK -0.0425 45 C35 0.5844 -1.3063 -0.7529 C.2 1 UNK -0.0826 46 C36 6.7266 -6.0814 0.3484 C.3 1 UNK -0.0523 47 C37 2.8579 1.8290 3.4825 C.3 1 UNK 0.0788 48 C38 7.4658 -5.5730 3.0566 C.3 1 UNK -0.0378 49 C39 0.3467 -0.4822 0.4798 C.3 1 UNK -0.0464 50 C40 7.7084 -6.8460 0.9888 C.3 1 UNK -0.0611 51 C41 8.0711 -6.5970 2.3193 C.3 1 UNK -0.0598 52 C42 3.4411 1.7271 -0.8732 C.3 1 UNK 0.0817 53 H 8.3123 5.3867 -1.7373 H 1 UNK 0.2037 54 H1 8.4186 -0.2269 -0.3226 H 1 UNK 0.1656 55 H2 3.4337 -2.1941 -3.0106 H 1 UNK 0.2037 56 H3 5.7867 -3.4203 3.7513 H 1 UNK 0.1656 57 H4 8.1231 3.0855 -2.3448 H 1 UNK 0.0869 58 H5 11.4377 4.8314 0.5702 H 1 UNK 0.0353 59 H6 9.7464 4.9288 -3.0323 H 1 UNK 0.0356 60 H7 11.2293 2.3877 0.2651 H 1 UNK 0.0286 61 H8 9.8941 2.9775 1.2432 H 1 UNK 0.0286 62 H9 12.0395 3.7493 -1.6381 H 1 UNK 0.0274 63 H10 11.5907 5.4306 -1.7879 H 1 UNK 0.0274 64 H11 9.0106 5.2490 0.9493 H 1 UNK 0.0817 65 H12 9.6236 6.2807 -0.3235 H 1 UNK 0.0817 66 H13 6.4206 4.0954 -1.0785 H 1 UNK 0.0818 67 H14 6.6831 5.6571 -0.3180 H 1 UNK 0.0818 68 H15 9.7912 2.8395 -4.2578 H 1 UNK 0.0267 69 H16 11.0494 2.2575 -3.1868 H 1 UNK 0.0267 70 H17 6.1467 4.2165 1.4810 H 1 UNK 0.0366 71 H18 7.8782 4.3506 1.5469 H 1 UNK 0.0366 72 H19 11.2390 4.7190 -4.9286 H 1 UNK 0.0230 73 H20 12.0245 3.1911 -5.2475 H 1 UNK 0.0230 74 H21 12.4910 4.1397 -3.8562 H 1 UNK 0.0230 75 H22 4.8675 2.5469 2.4362 H 1 UNK 0.0661 76 H23 6.4969 -1.8157 0.9102 H 1 UNK 0.0642 77 H24 3.8784 -2.2401 3.2189 H 1 UNK 0.0413 78 H25 2.4649 -3.4052 0.4160 H 1 UNK 0.0358 79 H26 2.4483 -0.7982 1.5806 H 1 UNK 0.0281 80 H27 1.9609 -2.3604 2.1846 H 1 UNK 0.0281 81 H28 4.7334 -1.7736 0.2091 H 1 UNK 0.0476 82 H29 5.2582 -2.8037 -2.0412 H 1 UNK 0.0863 83 H30 12.2255 -0.9922 -0.9702 H 1 UNK 0.0661 84 H31 11.8617 -0.1636 -2.4649 H 1 UNK 0.0661 85 H32 10.6754 -1.2239 -1.7426 H 1 UNK 0.0661 86 H33 5.1461 -4.9452 -1.2402 H 1 UNK 0.0369 87 H34 3.5210 -4.6298 -0.5082 H 1 UNK 0.0369 88 H35 1.4503 -3.9305 -1.9832 H 1 UNK 0.0864 89 H36 1.3594 -2.4195 -2.9297 H 1 UNK 0.0864 90 H37 3.2747 -5.1354 -2.9072 H 1 UNK 0.0778 91 H38 4.4511 -4.2245 -3.8234 H 1 UNK 0.0778 92 H39 2.7593 -4.1481 -4.2536 H 1 UNK 0.0778 93 H40 -0.0804 -1.2208 -1.5376 H 1 UNK 0.0571 94 H41 6.4567 -6.2638 -0.6308 H 1 UNK 0.0624 95 H42 1.9748 1.7624 4.0830 H 1 UNK 0.0660 96 H43 2.6323 2.3446 2.5724 H 1 UNK 0.0660 97 H44 3.6137 2.3646 4.0179 H 1 UNK 0.0660 98 H45 7.7284 -5.3856 4.0369 H 1 UNK 0.0638 99 H46 1.1161 -0.6817 1.1961 H 1 UNK 0.0272 100 H47 -0.6050 -0.7340 0.8991 H 1 UNK 0.0272 101 H48 0.3596 0.5563 0.2225 H 1 UNK 0.0272 102 H49 8.1742 -7.6078 0.4713 H 1 UNK 0.0618 103 H50 8.7980 -7.1795 2.7636 H 1 UNK 0.0618 104 H51 3.1213 2.4518 -0.1539 H 1 UNK 0.0661 105 H52 2.7558 1.7136 -1.6948 H 1 UNK 0.0661 106 H53 4.4177 1.9832 -1.2275 H 1 UNK 0.0661 @BOND 1 21 1 1 2 1 35 1 3 21 2 2 4 31 3 1 5 3 47 1 6 42 4 1 7 4 52 1 8 42 5 2 9 10 6 1 10 6 16 1 11 18 6 1 12 7 17 1 13 24 7 1 14 34 8 1 15 8 40 1 16 8 44 1 17 36 9 1 18 9 43 1 19 11 10 1 20 10 13 1 21 11 14 1 22 17 11 1 23 11 21 1 24 14 12 1 25 12 15 1 26 12 16 1 27 13 15 1 28 13 19 1 29 20 17 1 30 22 18 1 31 19 25 1 32 20 22 1 33 23 20 1 34 24 23 1 35 26 23 1 36 27 24 1 37 31 26 1 38 28 27 1 39 29 28 1 40 28 31 1 41 32 29 1 42 29 36 1 43 30 32 1 44 33 30 1 45 30 38 1 46 33 34 1 47 33 42 1 48 34 37 1 49 36 39 1 50 37 39 1 51 38 40 1 52 38 45 2 53 39 41 1 54 41 43 1 55 41 46 1 56 43 48 1 57 45 49 1 58 46 50 1 59 48 51 1 60 50 51 1 61 6 53 1 62 7 54 1 63 8 55 1 64 9 56 1 65 10 57 1 66 12 58 1 67 13 59 1 68 14 60 1 69 14 61 1 70 15 62 1 71 15 63 1 72 16 64 1 73 16 65 1 74 18 66 1 75 18 67 1 76 19 68 1 77 19 69 1 78 22 70 1 79 22 71 1 80 25 72 1 81 25 73 1 82 25 74 1 83 26 75 1 84 27 76 1 85 29 77 1 86 30 78 1 87 32 79 1 88 32 80 1 89 33 81 1 90 34 82 1 91 35 83 1 92 35 84 1 93 35 85 1 94 37 86 1 95 37 87 1 96 40 88 1 97 40 89 1 98 44 90 1 99 44 91 1 100 44 92 1 101 45 93 1 102 46 94 1 103 47 95 1 104 47 96 1 105 47 97 1 106 48 98 1 107 49 99 1 108 49 100 1 109 49 101 1 110 50 102 1 111 51 103 1 112 52 104 1 113 52 105 1 114 52 106 1 @MOLECULE FDBD01340 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6216 1.3156 -1.0983 O.3 1 UNK -0.3834 2 O1 -3.3119 0.6441 -0.9576 O.3 1 UNK -0.3862 3 O2 -0.5355 -3.0665 0.2996 O.3 1 UNK -0.3835 4 O3 -3.1481 -2.0680 -0.2168 O.3 1 UNK -0.3864 5 O4 -0.5320 3.3960 0.6917 O.3 1 UNK -0.3921 6 O5 2.3837 0.3792 -2.5185 O.3 1 UNK -0.3894 7 O6 4.2379 0.2568 1.2757 O.3 1 UNK -0.3894 8 N 1.1230 -0.8626 -0.3432 N.4 1 UNK 0.2366 9 C -1.2211 1.1633 0.1924 C.3 1 UNK 0.1223 10 C1 0.2727 -0.8397 0.8519 C.3 1 UNK 0.0097 11 C2 -0.1749 0.5962 1.1768 C.3 1 UNK 0.0264 12 C3 -2.4160 0.1966 0.0622 C.3 1 UNK 0.1146 13 C4 -0.9483 -1.7615 0.7065 C.3 1 UNK 0.1259 14 C5 -1.9864 -1.2337 -0.2875 C.3 1 UNK 0.1148 15 C6 -1.6686 2.5564 0.6497 C.3 1 UNK 0.0757 16 C7 2.3062 -0.0432 -0.1437 C.3 1 UNK 0.0249 17 C8 3.1557 -0.0763 -1.4142 C.3 1 UNK 0.0890 18 C9 3.0850 -0.5526 1.0731 C.3 1 UNK 0.0890 19 H -0.3249 0.4504 -1.4211 H 1 UNK 0.2104 20 H1 -3.6000 1.5491 -0.7605 H 1 UNK 0.2100 21 H2 0.1227 -3.4072 0.9254 H 1 UNK 0.2102 22 H3 -3.8161 -1.7458 -0.8420 H 1 UNK 0.2100 23 H4 -0.7963 4.2838 0.9796 H 1 UNK 0.2095 24 H5 2.9254 0.3570 -3.3228 H 1 UNK 0.2097 25 H6 4.7293 -0.0676 2.0465 H 1 UNK 0.2097 26 H7 0.5949 -0.5013 -1.1375 H 1 UNK 0.2022 27 H8 1.4144 -1.8237 -0.5215 H 1 UNK 0.2022 28 H9 0.8617 -1.2097 1.6650 H 1 UNK 0.0878 29 H10 -0.5985 0.6029 2.1594 H 1 UNK 0.0350 30 H11 0.6931 1.2171 1.0994 H 1 UNK 0.0350 31 H12 -2.8940 0.1884 1.0195 H 1 UNK 0.0650 32 H13 -1.4135 -1.7966 1.6694 H 1 UNK 0.0677 33 H14 -1.5505 -1.2392 -1.2647 H 1 UNK 0.0648 34 H15 -2.3847 2.9511 -0.0405 H 1 UNK 0.0587 35 H16 -2.1207 2.4991 1.6178 H 1 UNK 0.0587 36 H17 2.0299 0.9724 0.0489 H 1 UNK 0.0896 37 H18 4.0074 0.5592 -1.2893 H 1 UNK 0.0614 38 H19 3.4799 -1.0793 -1.5979 H 1 UNK 0.0614 39 H20 2.4604 -0.5060 1.9406 H 1 UNK 0.0614 40 H21 3.3872 -1.5648 0.9030 H 1 UNK 0.0614 @BOND 1 1 9 1 2 2 12 1 3 3 13 1 4 4 14 1 5 5 15 1 6 6 17 1 7 7 18 1 8 8 10 1 9 8 16 1 10 9 11 1 11 9 12 1 12 9 15 1 13 10 11 1 14 10 13 1 15 12 14 1 16 13 14 1 17 16 17 1 18 16 18 1 19 1 19 1 20 2 20 1 21 3 21 1 22 4 22 1 23 5 23 1 24 6 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 12 31 1 32 13 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 17 37 1 38 17 38 1 39 18 39 1 40 18 40 1 @MOLECULE FDBD01341 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.0099 -0.3248 -0.2383 S.3 1 UNK -0.1286 2 O -1.0852 2.4700 0.1660 O.2 1 UNK -0.2801 3 O1 -2.8428 -3.0466 -0.1673 O.2 1 UNK -0.1528 4 N -1.5106 -1.0837 -0.0767 N.ar 1 UNK -0.0754 5 N1 -3.7333 -0.8524 0.0112 N.ar 1 UNK -0.0820 6 C -1.8229 0.2493 0.0230 C.ar 1 UNK 0.3211 7 C1 -3.1559 0.3982 0.0765 C.ar 1 UNK 0.2555 8 C2 -0.7932 1.2726 0.0571 C.2 1 UNK 0.2624 9 C3 0.6442 0.8769 -0.0161 C.ar 1 UNK 0.0286 10 C4 -2.7137 -1.8354 -0.0885 C.ar 1 UNK 0.6608 11 C5 -4.0076 1.6061 0.1842 C.3 1 UNK 0.0272 12 C6 1.2393 0.7821 -1.2531 C.ar 1 UNK -0.0497 13 C7 1.3180 0.6223 1.1563 C.ar 1 UNK -0.0497 14 C8 3.2935 0.1475 -0.1509 C.ar 1 UNK 0.0077 15 C9 2.5826 0.4123 -1.3214 C.ar 1 UNK -0.0477 16 C10 2.6613 0.2526 1.0879 C.ar 1 UNK -0.0477 17 C11 4.9164 -1.9472 0.5501 C.3 1 UNK -0.0135 18 H -0.6011 -1.4568 -0.1311 H 1 UNK 0.4544 19 H1 -4.7005 -1.0349 0.0307 H 1 UNK 0.4539 20 H2 -5.0375 1.3162 0.1988 H 1 UNK 0.0338 21 H3 -3.8287 2.2447 -0.6555 H 1 UNK 0.0338 22 H4 -3.7716 2.1296 1.0871 H 1 UNK 0.0338 23 H5 0.7031 0.9804 -2.1123 H 1 UNK 0.0625 24 H6 0.8396 0.7032 2.0671 H 1 UNK 0.0625 25 H7 3.0504 0.3346 -2.2380 H 1 UNK 0.0629 26 H8 3.1873 0.0568 1.9539 H 1 UNK 0.0629 27 H9 5.8921 -2.3854 0.5811 H 1 UNK 0.0344 28 H10 4.2594 -2.5788 -0.0105 H 1 UNK 0.0344 29 H11 4.5424 -1.8384 1.5467 H 1 UNK 0.0344 @BOND 1 1 14 1 2 1 17 1 3 2 8 2 4 3 10 2 5 4 6 ar 6 4 10 ar 7 5 7 ar 8 5 10 ar 9 6 7 ar 10 6 8 1 11 7 11 1 12 8 9 1 13 9 12 ar 14 9 13 ar 15 12 15 ar 16 13 16 ar 17 14 15 ar 18 14 16 ar 19 4 18 1 20 5 19 1 21 11 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 16 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @MOLECULE FDBD01342 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.1463 3.9013 -0.5809 Cl 1 UNK -0.0835 2 O 0.6977 0.1386 -0.2664 O.3 1 UNK -0.3622 3 O1 -7.1674 1.8859 -1.8338 O.co2 1 UNK -0.5498 4 O2 -7.4835 -0.2947 -1.2823 O.co2 1 UNK -0.5498 5 N -3.2384 0.2154 1.1554 N.4 1 UNK 0.2354 6 N1 2.0798 -1.9767 -1.2946 N.ar 1 UNK -0.2569 7 C -0.4419 -0.2854 0.4707 C.3 1 UNK 0.0696 8 C1 -1.5819 -0.5757 -0.5004 C.3 1 UNK 0.0140 9 C2 -0.8557 0.7990 1.4616 C.3 1 UNK 0.0140 10 C3 -2.8818 -0.8807 0.2431 C.3 1 UNK -0.0295 11 C4 -2.1775 0.4515 2.1451 C.3 1 UNK -0.0295 12 C5 -4.5081 -0.0681 1.8241 C.3 1 UNK -0.0316 13 C6 -5.6196 -0.2569 0.7909 C.3 1 UNK -0.0074 14 C7 1.9059 -0.2366 0.3805 C.3 1 UNK 0.1257 15 C8 -5.8262 0.9815 -0.0759 C.3 1 UNK -0.0084 16 C9 2.9768 0.8065 0.1375 C.ar 1 UNK -0.0129 17 C10 2.3375 -1.6329 -0.0240 C.ar 1 UNK 0.0744 18 C11 3.9534 1.0068 1.0967 C.ar 1 UNK -0.0544 19 C12 2.9529 1.5361 -1.0378 C.ar 1 UNK -0.0544 20 C13 -6.9099 0.7726 -1.1044 C.2 1 UNK 0.0419 21 C14 2.9469 -2.4280 0.9165 C.ar 1 UNK -0.0375 22 C15 4.9387 1.9685 0.8732 C.ar 1 UNK -0.0430 23 C16 3.9383 2.4977 -1.2613 C.ar 1 UNK -0.0430 24 C17 3.3304 -3.7024 0.5139 C.ar 1 UNK -0.0585 25 C18 4.9313 2.7139 -0.3059 C.ar 1 UNK 0.0410 26 C19 2.4666 -3.2225 -1.6495 C.ar 1 UNK 0.0280 27 C20 3.0894 -4.1150 -0.7919 C.ar 1 UNK -0.0436 28 H -3.3434 1.0643 0.5997 H 1 UNK 0.2033 29 H1 -0.2065 -1.1733 1.0194 H 1 UNK 0.0600 30 H2 -1.3193 -1.4196 -1.1036 H 1 UNK 0.0342 31 H3 -1.7363 0.2913 -1.1082 H 1 UNK 0.0342 32 H4 -0.9671 1.7255 0.9380 H 1 UNK 0.0342 33 H5 -0.0976 0.8773 2.2126 H 1 UNK 0.0342 34 H6 -3.6692 -1.0129 -0.4692 H 1 UNK 0.0815 35 H7 -2.7431 -1.7715 0.8194 H 1 UNK 0.0815 36 H8 -2.0451 -0.4325 2.7332 H 1 UNK 0.0815 37 H9 -2.4670 1.2748 2.7641 H 1 UNK 0.0815 38 H10 -4.7588 0.7494 2.4673 H 1 UNK 0.0814 39 H11 -4.4078 -0.9665 2.3965 H 1 UNK 0.0814 40 H12 -6.5330 -0.4727 1.3047 H 1 UNK 0.0320 41 H13 -5.3320 -1.0612 0.1465 H 1 UNK 0.0320 42 H14 1.7367 -0.2749 1.4364 H 1 UNK 0.0713 43 H15 -4.9099 1.2081 -0.5798 H 1 UNK 0.0327 44 H16 -6.1246 1.7872 0.5619 H 1 UNK 0.0327 45 H17 3.9529 0.4517 1.9667 H 1 UNK 0.0622 46 H18 2.2152 1.3709 -1.7403 H 1 UNK 0.0622 47 H19 3.1126 -2.0941 1.8788 H 1 UNK 0.0636 48 H20 5.6732 2.1286 1.5802 H 1 UNK 0.0632 49 H21 3.9327 3.0492 -2.1336 H 1 UNK 0.0632 50 H22 3.7921 -4.3396 1.1816 H 1 UNK 0.0619 51 H23 2.2869 -3.5276 -2.6189 H 1 UNK 0.0829 52 H24 3.3657 -5.0563 -1.1122 H 1 UNK 0.0633 @BOND 1 1 25 1 2 2 7 1 3 2 14 1 4 3 20 ar 5 4 20 ar 6 5 10 1 7 5 11 1 8 5 12 1 9 6 17 ar 10 6 26 ar 11 7 8 1 12 7 9 1 13 8 10 1 14 9 11 1 15 12 13 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 20 1 20 16 18 ar 21 16 19 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 21 24 ar 26 22 25 ar 27 23 25 ar 28 24 27 ar 29 26 27 ar 30 5 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 12 39 1 42 13 40 1 43 13 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 18 45 1 48 19 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 26 51 1 54 27 52 1 @MOLECULE FDBD01343 152 158 0 0 0 SMALL USER_CHARGES @ATOM 1 C 21.5105 -17.9031 1.1689 C.3 1 UNK 0.0029 2 C1 21.1574 -18.7449 0.1139 C.3 1 UNK -0.0523 3 C2 22.1766 -19.5268 -0.4411 C.3 1 UNK -0.0611 4 C3 23.4858 -19.4739 0.0557 C.3 1 UNK -0.0598 5 C4 23.8218 -18.6436 1.1314 C.3 1 UNK -0.0378 6 C5 22.8032 -17.8583 1.6721 C.3 1 UNK 0.0467 7 N 22.8255 -16.9719 2.6841 N.4 1 UNK -0.3604 8 C6 21.6046 -16.4223 2.8626 C.3 1 UNK 0.0060 9 C7 20.7601 -16.9876 1.9027 C.3 1 UNK -0.0201 10 N1 14.1146 -10.6824 -2.2333 N.am 1 UNK -0.2986 11 C8 15.2747 -11.4473 -1.7969 C.3 1 UNK 0.1093 12 C9 14.9728 -12.9199 -1.7306 C.2 1 UNK 0.2348 13 O 13.8678 -13.3337 -2.0430 O.2 1 UNK -0.2737 14 C10 22.6035 -13.3092 0.0970 C.2 1 UNK 0.2340 15 C11 22.0676 -14.4923 -0.6607 C.3 1 UNK 0.0994 16 O1 23.5989 -13.4162 0.7961 O.2 1 UNK -0.2738 17 N2 20.8294 -14.9131 -0.0317 N.am 1 UNK -0.3025 18 C12 20.1024 -15.8901 -0.6085 C.2 1 UNK 0.2343 19 C13 18.9615 -16.4529 0.1927 C.3 1 UNK 0.1034 20 O2 20.3428 -16.3542 -1.7114 O.2 1 UNK -0.2738 21 N3 17.7442 -15.6877 0.0064 N.am 1 UNK -0.3022 22 C14 17.0243 -15.8885 -1.1145 C.2 1 UNK 0.2343 23 C15 15.7218 -15.1510 -1.2253 C.3 1 UNK 0.1034 24 C16 14.8218 -15.4476 -0.0083 C.3 1 UNK -0.0007 25 N4 15.9708 -13.7254 -1.3205 N.am 1 UNK -0.3021 26 O3 17.3653 -16.6372 -2.0159 O.2 1 UNK -0.2738 27 C17 14.7177 -16.9530 0.2120 C.3 1 UNK -0.0449 28 C18 13.0251 -10.5497 -1.4450 C.2 1 UNK 0.2621 29 C19 13.0203 -11.1508 -0.0640 C.3 1 UNK 0.0572 30 O4 12.0345 -9.9515 -1.8320 O.2 1 UNK -0.2696 31 N5 13.4050 -10.1173 0.9078 N.4 1 UNK 0.2276 32 C20 11.6264 -11.6901 0.3089 C.3 1 UNK 0.0241 33 C21 13.8333 -17.7167 -0.5539 C.3 1 UNK -0.0551 34 C22 13.7628 -19.0991 -0.3645 C.3 1 UNK -0.0199 35 C23 14.5780 -19.7161 0.5880 C.3 1 UNK 0.1169 36 C24 15.4518 -18.9500 1.3636 C.3 1 UNK -0.0199 37 C25 15.5155 -17.5665 1.1813 C.3 1 UNK -0.0551 38 C26 19.2877 -16.6405 1.6912 C.3 1 UNK 0.0013 39 C27 23.0451 -15.6845 -0.5941 C.3 1 UNK -0.0258 40 N6 21.9205 -12.1582 -0.0518 N.am 1 UNK -0.3022 41 C28 24.2921 -15.4182 -1.4552 C.3 1 UNK -0.0461 42 C29 25.2505 -16.6148 -1.3146 C.3 1 UNK -0.0126 43 C30 26.5221 -16.3590 -2.1437 C.3 1 UNK -0.0354 44 N7 27.3974 -17.5376 -2.0700 N.4 1 UNK 0.2185 45 C31 22.3744 -10.9750 0.6568 C.3 1 UNK 0.1017 46 C32 21.2848 -9.9425 0.6743 C.2 1 UNK 0.2342 47 C33 23.6887 -10.4282 0.0596 C.3 1 UNK -0.0197 48 C34 23.5223 -10.1078 -1.4385 C.3 1 UNK -0.0605 49 C35 24.1410 -9.1666 0.8197 C.3 1 UNK -0.0605 50 N8 20.8541 -9.5697 1.8966 N.am 1 UNK -0.3017 51 O5 20.8442 -9.5005 -0.3748 O.2 1 UNK -0.2738 52 C36 19.7906 -8.5845 2.0246 C.3 1 UNK 0.1091 53 C37 18.5559 -8.9476 1.1747 C.3 1 UNK 0.0309 54 S 18.1157 -10.6831 1.4840 S.3 1 UNK -0.0907 55 C38 15.8557 -10.9120 -0.4730 C.3 1 UNK 0.0309 56 S1 17.6155 -11.3462 -0.3664 S.3 1 UNK -0.0907 57 C39 20.2744 -7.2025 1.6820 C.2 1 UNK 0.2348 58 O6 21.4289 -7.0244 1.3271 O.2 1 UNK -0.2737 59 N9 19.3670 -6.2128 1.7946 N.am 1 UNK -0.3021 60 C40 19.7634 -4.8482 1.4961 C.3 1 UNK 0.1045 61 C41 18.6475 -3.9123 1.8615 C.2 1 UNK 0.2312 62 C42 20.1097 -4.6911 0.0026 C.3 1 UNK 0.0145 63 O7 18.8400 -3.0336 2.6853 O.2 1 UNK -0.2740 64 N10 17.4642 -4.0924 1.2470 N.am 1 UNK -0.3278 65 C43 11.4921 -13.1219 -0.1943 C.3 1 UNK -0.0415 66 C44 11.0371 -13.3678 -1.4925 C.3 1 UNK -0.0584 67 C45 10.9516 -14.6807 -1.9627 C.3 1 UNK -0.0615 68 C46 11.2893 -15.7471 -1.1252 C.3 1 UNK -0.0617 69 C47 11.7087 -15.5012 0.1847 C.3 1 UNK -0.0615 70 C48 11.8250 -14.1876 0.6456 C.3 1 UNK -0.0584 71 C49 20.7202 -3.3128 -0.2215 C.3 1 UNK 0.0192 72 N11 20.0014 -2.2333 -0.5874 N.4 1 UNK -0.3578 73 C50 20.8320 -1.1824 -0.6867 C.3 1 UNK 0.0467 74 C51 22.1148 -1.6208 -0.3775 C.3 1 UNK -0.0001 75 C52 22.0712 -2.9828 -0.0790 C.3 1 UNK -0.0333 76 C53 20.5693 0.1448 -1.0275 C.3 1 UNK -0.0378 77 C54 21.6579 1.0240 -1.0448 C.3 1 UNK -0.0598 78 C55 22.9517 0.5847 -0.7341 C.3 1 UNK -0.0611 79 C56 23.2042 -0.7491 -0.3941 C.3 1 UNK -0.0526 80 O8 14.5199 -21.0934 0.7641 O.3 1 UNK -0.5068 81 H 20.1893 -18.7889 -0.2408 H 1 UNK 0.0624 82 H1 21.9600 -20.1543 -1.2313 H 1 UNK 0.0618 83 H2 24.2164 -20.0584 -0.3799 H 1 UNK 0.0618 84 H3 24.7820 -18.6136 1.5084 H 1 UNK 0.0638 85 H4 23.6218 -16.7540 3.2205 H 1 UNK 0.1653 86 H5 21.3449 -15.7193 3.5721 H 1 UNK 0.0810 87 H6 14.1244 -10.2538 -3.1196 H 1 UNK 0.1497 88 H7 16.0361 -11.3168 -2.5373 H 1 UNK 0.0603 89 H8 21.9254 -14.2052 -1.6816 H 1 UNK 0.0594 90 H9 20.5250 -14.4910 0.8040 H 1 UNK 0.1495 91 H10 18.7973 -17.4362 -0.1958 H 1 UNK 0.0598 92 H11 17.4504 -15.0362 0.6835 H 1 UNK 0.1495 93 H12 15.2167 -15.4825 -2.1084 H 1 UNK 0.0598 94 H13 13.8452 -15.0473 -0.1844 H 1 UNK 0.0336 95 H14 15.2493 -14.9950 0.8620 H 1 UNK 0.0336 96 H15 16.8527 -13.3537 -1.0897 H 1 UNK 0.1495 97 H16 13.7136 -11.9656 -0.0492 H 1 UNK 0.0952 98 H17 12.7309 -9.3525 0.8756 H 1 UNK 0.2002 99 H18 14.3331 -9.7624 0.6773 H 1 UNK 0.2002 100 H19 13.4180 -10.5198 1.8449 H 1 UNK 0.2002 101 H20 10.8735 -11.0795 -0.1441 H 1 UNK 0.0373 102 H21 11.5057 -11.6698 1.3719 H 1 UNK 0.0373 103 H22 13.2330 -17.2603 -1.2585 H 1 UNK 0.0621 104 H23 13.1087 -19.6645 -0.9280 H 1 UNK 0.0654 105 H24 16.0497 -19.4058 2.0706 H 1 UNK 0.0654 106 H25 16.1514 -16.9979 1.7621 H 1 UNK 0.0621 107 H26 18.6838 -17.4325 2.0823 H 1 UNK 0.0337 108 H27 19.0828 -15.7206 2.1978 H 1 UNK 0.0337 109 H28 22.5516 -16.5631 -0.9538 H 1 UNK 0.0288 110 H29 23.3526 -15.8192 0.4219 H 1 UNK 0.0288 111 H30 21.1260 -12.1196 -0.6319 H 1 UNK 0.1495 112 H31 24.7780 -14.5258 -1.1198 H 1 UNK 0.0268 113 H32 24.0094 -15.2946 -2.4797 H 1 UNK 0.0268 114 H33 24.7672 -17.5015 -1.6684 H 1 UNK 0.0317 115 H34 25.5164 -16.7378 -0.2855 H 1 UNK 0.0317 116 H35 27.0375 -15.5064 -1.7533 H 1 UNK 0.0813 117 H36 26.2536 -16.1760 -3.1632 H 1 UNK 0.0813 118 H37 27.6527 -17.7112 -1.0979 H 1 UNK 0.1994 119 H38 28.2409 -17.3695 -2.6183 H 1 UNK 0.1994 120 H39 26.9059 -18.3500 -2.4427 H 1 UNK 0.1994 121 H40 22.5939 -11.2414 1.6696 H 1 UNK 0.0597 122 H41 24.4380 -11.1850 0.1631 H 1 UNK 0.0318 123 H42 22.7754 -9.3514 -1.5606 H 1 UNK 0.0233 124 H43 23.2232 -10.9922 -1.9613 H 1 UNK 0.0233 125 H44 24.4528 -9.7573 -1.8338 H 1 UNK 0.0233 126 H45 23.3964 -8.4045 0.7209 H 1 UNK 0.0233 127 H46 25.0660 -8.8166 0.4113 H 1 UNK 0.0233 128 H47 24.2747 -9.4026 1.8548 H 1 UNK 0.0233 129 H48 21.2592 -9.9641 2.7026 H 1 UNK 0.1495 130 H49 19.4920 -8.5924 3.0521 H 1 UNK 0.0603 131 H50 18.7823 -8.8142 0.1375 H 1 UNK 0.0407 132 H51 17.7355 -8.3136 1.4390 H 1 UNK 0.0407 133 H52 15.3298 -11.3490 0.3500 H 1 UNK 0.0407 134 H53 15.7478 -9.8480 -0.4400 H 1 UNK 0.0407 135 H54 18.4451 -6.4128 2.0763 H 1 UNK 0.1495 136 H55 20.6355 -4.6118 2.0692 H 1 UNK 0.0598 137 H56 19.2205 -4.7896 -0.5844 H 1 UNK 0.0350 138 H57 20.8077 -5.4480 -0.2888 H 1 UNK 0.0350 139 H58 17.3567 -4.8162 0.5883 H 1 UNK 0.1450 140 H59 16.7058 -3.5004 1.4560 H 1 UNK 0.1450 141 H60 10.7648 -12.5813 -2.1026 H 1 UNK 0.0620 142 H61 10.6389 -14.8630 -2.9291 H 1 UNK 0.0618 143 H62 11.2289 -16.7164 -1.4742 H 1 UNK 0.0618 144 H63 11.9325 -16.2898 0.8116 H 1 UNK 0.0618 145 H64 12.1565 -14.0045 1.6056 H 1 UNK 0.0620 146 H65 19.0312 -2.2176 -0.7538 H 1 UNK 0.1656 147 H66 22.8534 -3.6020 0.1852 H 1 UNK 0.0641 148 H67 19.6150 0.4638 -1.2566 H 1 UNK 0.0638 149 H68 21.5049 2.0145 -1.2910 H 1 UNK 0.0618 150 H69 23.7336 1.2579 -0.7564 H 1 UNK 0.0618 151 H70 24.1565 -1.0744 -0.1652 H 1 UNK 0.0624 152 H71 13.9341 -21.6079 0.2443 H 1 UNK 0.2921 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 5 4 1 5 6 5 1 6 1 6 1 7 6 7 1 8 8 7 1 9 9 8 1 10 9 1 1 11 11 10 1 12 10 28 am 13 12 11 1 14 11 55 1 15 12 13 2 16 25 12 am 17 15 14 1 18 14 16 2 19 14 40 am 20 17 15 1 21 15 39 1 22 18 17 am 23 19 18 1 24 18 20 2 25 19 21 1 26 38 19 1 27 21 22 am 28 22 23 1 29 22 26 2 30 23 24 1 31 23 25 1 32 24 27 1 33 27 33 1 34 28 29 1 35 28 30 2 36 29 31 1 37 29 32 1 38 32 65 1 39 33 34 1 40 34 35 1 41 36 35 1 42 35 80 1 43 37 36 1 44 27 37 1 45 38 9 1 46 39 41 1 47 40 45 1 48 41 42 1 49 42 43 1 50 43 44 1 51 45 46 1 52 45 47 1 53 46 50 am 54 46 51 2 55 47 48 1 56 47 49 1 57 50 52 1 58 52 53 1 59 52 57 1 60 53 54 1 61 54 56 1 62 55 56 1 63 57 58 2 64 57 59 am 65 59 60 1 66 60 61 1 67 60 62 1 68 61 63 2 69 61 64 am 70 62 71 1 71 65 66 1 72 66 67 1 73 67 68 1 74 68 69 1 75 69 70 1 76 70 65 1 77 71 72 1 78 71 75 1 79 72 73 1 80 73 74 1 81 73 76 1 82 74 75 1 83 74 79 1 84 76 77 1 85 77 78 1 86 78 79 1 87 2 81 1 88 3 82 1 89 4 83 1 90 5 84 1 91 7 85 1 92 8 86 1 93 10 87 1 94 11 88 1 95 15 89 1 96 17 90 1 97 19 91 1 98 21 92 1 99 23 93 1 100 24 94 1 101 24 95 1 102 25 96 1 103 29 97 1 104 31 98 1 105 31 99 1 106 31 100 1 107 32 101 1 108 32 102 1 109 33 103 1 110 34 104 1 111 36 105 1 112 37 106 1 113 38 107 1 114 38 108 1 115 39 109 1 116 39 110 1 117 40 111 1 118 41 112 1 119 41 113 1 120 42 114 1 121 42 115 1 122 43 116 1 123 43 117 1 124 44 118 1 125 44 119 1 126 44 120 1 127 45 121 1 128 47 122 1 129 48 123 1 130 48 124 1 131 48 125 1 132 49 126 1 133 49 127 1 134 49 128 1 135 50 129 1 136 52 130 1 137 53 131 1 138 53 132 1 139 55 133 1 140 55 134 1 141 59 135 1 142 60 136 1 143 62 137 1 144 62 138 1 145 64 139 1 146 64 140 1 147 66 141 1 148 67 142 1 149 68 143 1 150 69 144 1 151 70 145 1 152 72 146 1 153 75 147 1 154 76 148 1 155 77 149 1 156 78 150 1 157 79 151 1 158 80 152 1 @MOLECULE FDBD01344 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3310 0.5231 1.6301 O.2 1 UNK -0.2746 2 N 1.5527 -1.3226 0.2263 N.am 1 UNK -0.3013 3 N1 1.5335 3.7173 0.5269 N.4 1 UNK 0.2187 4 C 0.1138 0.5998 -0.3634 C.3 1 UNK 0.0801 5 C1 0.5170 1.9547 -0.8490 C.3 1 UNK 0.0183 6 C2 0.5980 0.7704 -1.7669 C.3 1 UNK -0.0256 7 C3 1.7770 2.5878 -0.3822 C.3 1 UNK -0.0312 8 C4 -1.3163 0.2791 -0.1388 C.ar 1 UNK -0.0320 9 C5 1.0531 -0.0673 0.5895 C.2 1 UNK 0.2265 10 C6 -1.9243 0.5868 1.0826 C.ar 1 UNK -0.0576 11 C7 -2.0672 -0.3356 -1.1459 C.ar 1 UNK -0.0576 12 C8 2.8654 -1.7887 0.6522 C.3 1 UNK 0.0118 13 C9 0.7928 -2.2520 -0.6045 C.3 1 UNK 0.0118 14 C10 -3.2690 0.2828 1.2947 C.ar 1 UNK -0.0615 15 C11 -3.4120 -0.6396 -0.9338 C.ar 1 UNK -0.0615 16 C12 -4.0128 -0.3302 0.2866 C.ar 1 UNK -0.0617 17 C13 3.9385 -1.3979 -0.3499 C.3 1 UNK -0.0493 18 C14 -0.0713 -3.1679 0.2457 C.3 1 UNK -0.0493 19 H 2.4253 4.1172 0.8188 H 1 UNK 0.1994 20 H1 1.0231 3.3897 1.3470 H 1 UNK 0.1994 21 H2 0.9832 4.4286 0.0456 H 1 UNK 0.1994 22 H3 0.0399 2.9122 -0.8697 H 1 UNK 0.0366 23 H4 -0.0865 0.6788 -2.5842 H 1 UNK 0.0283 24 H5 1.3675 0.3247 -2.3620 H 1 UNK 0.0283 25 H6 2.3610 1.8530 0.1315 H 1 UNK 0.0816 26 H7 2.2901 2.9657 -1.2418 H 1 UNK 0.0816 27 H8 -1.3759 1.0405 1.8298 H 1 UNK 0.0621 28 H9 -1.6247 -0.5652 -2.0495 H 1 UNK 0.0621 29 H10 2.8447 -2.8546 0.7436 H 1 UNK 0.0462 30 H11 3.0979 -1.3341 1.5925 H 1 UNK 0.0462 31 H12 1.4744 -2.8466 -1.1762 H 1 UNK 0.0462 32 H13 0.1539 -1.6856 -1.2495 H 1 UNK 0.0462 33 H14 -3.7135 0.5115 2.1975 H 1 UNK 0.0618 34 H15 -3.9624 -1.0933 -1.6796 H 1 UNK 0.0618 35 H16 -5.0077 -0.5549 0.4435 H 1 UNK 0.0618 36 H17 3.7213 -1.8447 -1.2975 H 1 UNK 0.0245 37 H18 4.8913 -1.7406 -0.0040 H 1 UNK 0.0245 38 H19 3.9587 -0.3332 -0.4539 H 1 UNK 0.0245 39 H20 0.5525 -3.7428 0.8978 H 1 UNK 0.0245 40 H21 -0.6256 -3.8265 -0.3898 H 1 UNK 0.0245 41 H22 -0.7494 -2.5795 0.8278 H 1 UNK 0.0245 @BOND 1 1 9 2 2 2 9 am 3 2 12 1 4 2 13 1 5 3 7 1 6 4 5 1 7 4 6 1 8 4 8 1 9 4 9 1 10 5 6 1 11 5 7 1 12 8 10 ar 13 8 11 ar 14 10 14 ar 15 11 15 ar 16 12 17 1 17 13 18 1 18 14 16 ar 19 15 16 ar 20 3 19 1 21 3 20 1 22 3 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 @MOLECULE FDBD01345 70 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6017 0.8414 -1.4449 O.2 1 UNK -0.2694 2 O1 0.1988 3.3328 1.8683 O.2 1 UNK -0.2738 3 O2 1.1916 -2.1780 2.4648 O.3 1 UNK -0.4612 4 O3 0.6449 -3.1892 0.4657 O.2 1 UNK -0.2448 5 O4 5.2438 -2.9610 -2.2476 O.2 1 UNK -0.3111 6 N -2.2528 1.7237 0.5723 N.am 1 UNK -0.2852 7 N1 -1.5083 -1.5482 0.1598 N.4 1 UNK 0.2439 8 N2 0.3131 3.5842 -0.4294 N.am 1 UNK -0.3097 9 N3 5.6439 -1.4289 -0.1908 N.pl3 1 UNK -0.2430 10 N4 4.4554 -1.8064 -2.2213 N.2 1 UNK 0.1514 11 C -3.7213 -1.1261 -0.8013 C.3 1 UNK 0.0107 12 C1 -2.6291 -0.6223 0.1401 C.3 1 UNK 0.0585 13 C2 -4.2305 -2.5028 -0.3530 C.3 1 UNK -0.0446 14 C3 -4.8747 -0.1170 -0.8827 C.3 1 UNK -0.0446 15 C4 -5.3611 -3.0046 -1.2484 C.3 1 UNK -0.0526 16 C5 -6.0043 -0.6227 -1.7770 C.3 1 UNK -0.0526 17 C6 -1.8641 3.1194 0.5824 C.3 1 UNK 0.1038 18 C7 -6.5017 -1.9951 -1.3337 C.3 1 UNK -0.0530 19 C8 -2.8212 1.7366 1.9053 C.3 1 UNK 0.0178 20 C9 -2.7655 3.2661 1.8144 C.3 1 UNK -0.0099 21 C10 -2.1104 0.7093 -0.3328 C.2 1 UNK 0.2647 22 C11 -0.3552 3.3551 0.7644 C.2 1 UNK 0.2339 23 C12 -0.7030 -1.3700 1.3615 C.3 1 UNK 0.0662 24 C13 0.4346 -2.3603 1.3408 C.2 1 UNK 0.3528 25 C14 1.7367 3.8222 -0.5067 C.3 1 UNK 0.0369 26 C15 2.5111 2.5470 -0.6753 C.ar 1 UNK -0.0303 27 C16 2.7873 2.0634 -1.9543 C.ar 1 UNK -0.0563 28 C17 2.9534 1.8455 0.4462 C.ar 1 UNK -0.0563 29 C18 2.3196 -3.0491 2.5968 C.3 1 UNK 0.0898 30 C19 3.5058 0.8783 -2.1115 C.ar 1 UNK -0.0464 31 C20 3.6718 0.6604 0.2889 C.ar 1 UNK -0.0464 32 C21 3.9481 0.1768 -0.9899 C.ar 1 UNK 0.0693 33 C22 3.0476 -2.7217 3.8830 C.3 1 UNK -0.0306 34 C23 4.6974 -1.0588 -1.1543 C.2 1 UNK 0.3624 35 H 5.1611 -3.5688 -2.9559 H 1 UNK 0.3605 36 H1 -0.9247 -1.3826 -0.6602 H 1 UNK 0.2027 37 H2 -1.8739 -2.5004 0.1525 H 1 UNK 0.2027 38 H3 -0.2077 3.5847 -1.2649 H 1 UNK 0.1491 39 H4 6.1539 -2.2643 -0.2972 H 1 UNK 0.2886 40 H5 5.7993 -0.8537 0.5929 H 1 UNK 0.2886 41 H6 -3.3002 -1.2294 -1.7795 H 1 UNK 0.0361 42 H7 -3.0559 -0.5349 1.1174 H 1 UNK 0.0952 43 H8 -4.5904 -2.4292 0.6520 H 1 UNK 0.0270 44 H9 -3.4189 -3.1969 -0.4192 H 1 UNK 0.0270 45 H10 -4.5026 0.8038 -1.2810 H 1 UNK 0.0270 46 H11 -5.2664 0.0227 0.1032 H 1 UNK 0.0270 47 H12 -5.7391 -3.9223 -0.8486 H 1 UNK 0.0265 48 H13 -4.9684 -3.1491 -2.2332 H 1 UNK 0.0265 49 H14 -5.6461 -0.6917 -2.7829 H 1 UNK 0.0265 50 H15 -6.8196 0.0667 -1.7075 H 1 UNK 0.0265 51 H16 -1.9787 3.7742 -0.2560 H 1 UNK 0.0597 52 H17 -6.9582 -1.9045 -0.3702 H 1 UNK 0.0265 53 H18 -7.2062 -2.3462 -2.0585 H 1 UNK 0.0265 54 H19 -2.1995 1.3082 2.6635 H 1 UNK 0.0465 55 H20 -3.7219 1.2118 2.1466 H 1 UNK 0.0465 56 H21 -3.7086 3.7325 1.6197 H 1 UNK 0.0303 57 H22 -2.4669 3.8609 2.6523 H 1 UNK 0.0303 58 H23 -1.3088 -1.5374 2.2275 H 1 UNK 0.0932 59 H24 -0.3146 -0.3734 1.3923 H 1 UNK 0.0932 60 H25 2.0559 4.3039 0.3938 H 1 UNK 0.0512 61 H26 1.9232 4.4380 -1.3616 H 1 UNK 0.0512 62 H27 2.4601 2.5824 -2.7841 H 1 UNK 0.0621 63 H28 2.7491 2.2033 1.3924 H 1 UNK 0.0621 64 H29 2.9793 -2.9101 1.7659 H 1 UNK 0.0694 65 H30 1.9898 -4.0668 2.6172 H 1 UNK 0.0694 66 H31 3.7102 0.5204 -3.0576 H 1 UNK 0.0626 67 H32 3.9989 0.1413 1.1187 H 1 UNK 0.0626 68 H33 3.3753 -1.7034 3.8581 H 1 UNK 0.0262 69 H34 3.8950 -3.3667 3.9873 H 1 UNK 0.0262 70 H35 2.3871 -2.8636 4.7127 H 1 UNK 0.0262 @BOND 1 1 21 2 2 2 22 2 3 3 24 1 4 3 29 1 5 4 24 2 6 5 10 1 7 6 17 1 8 6 19 1 9 6 21 am 10 7 12 1 11 7 23 1 12 8 22 am 13 8 25 1 14 9 34 1 15 10 34 2 16 11 12 1 17 11 13 1 18 11 14 1 19 12 21 1 20 13 15 1 21 14 16 1 22 15 18 1 23 16 18 1 24 17 20 1 25 17 22 1 26 19 20 1 27 23 24 1 28 25 26 1 29 26 27 ar 30 26 28 ar 31 27 30 ar 32 28 31 ar 33 29 33 1 34 30 32 ar 35 31 32 ar 36 32 34 1 37 5 35 1 38 7 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 13 44 1 47 14 45 1 48 14 46 1 49 15 47 1 50 15 48 1 51 16 49 1 52 16 50 1 53 17 51 1 54 18 52 1 55 18 53 1 56 19 54 1 57 19 55 1 58 20 56 1 59 20 57 1 60 23 58 1 61 23 59 1 62 25 60 1 63 25 61 1 64 27 62 1 65 28 63 1 66 29 64 1 67 29 65 1 68 30 66 1 69 31 67 1 70 33 68 1 71 33 69 1 72 33 70 1 @MOLECULE FDBD01346 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.5874 -1.7383 0.1808 F 1 UNK -0.1659 2 F1 5.8564 -2.4893 1.2501 F 1 UNK -0.1659 3 F2 5.9241 -2.6039 -0.9204 F 1 UNK -0.1659 4 O -5.1806 2.7182 0.6622 O.2 1 UNK -0.1527 5 N -0.6726 1.3755 -0.0952 N.4 1 UNK 0.2419 6 N1 2.1585 1.0063 -0.1827 N.pl3 1 UNK -0.3197 7 N2 -4.2536 0.5348 0.4743 N.ar 1 UNK -0.0601 8 N3 -6.4716 0.8266 0.0727 N.ar 1 UNK -0.0782 9 C -0.0591 0.1920 0.5199 C.3 1 UNK -0.0155 10 C1 0.0926 1.7744 -1.2827 C.3 1 UNK -0.0155 11 C2 1.3820 0.4800 0.9470 C.3 1 UNK 0.0525 12 C3 1.5394 2.1143 -0.9165 C.3 1 UNK 0.0525 13 C4 -2.0656 1.1055 -0.4492 C.3 1 UNK 0.0289 14 C5 -2.8739 0.7763 0.7973 C.3 1 UNK 0.1934 15 C6 3.5530 0.9044 -0.1264 C.ar 1 UNK 0.0305 16 C7 -4.8112 -0.7122 0.1452 C.ar 1 UNK 0.2803 17 C8 -5.2822 1.5207 0.4350 C.ar 1 UNK 0.6628 18 C9 4.1861 -0.3508 -0.0269 C.ar 1 UNK -0.0290 19 C10 -6.1704 -0.5246 -0.0993 C.ar 1 UNK 0.2786 20 C11 4.3667 2.0543 -0.1674 C.ar 1 UNK -0.0406 21 C12 5.5761 -0.4519 0.0290 C.ar 1 UNK 0.0566 22 C13 -4.2264 -1.9577 0.0488 C.ar 1 UNK 0.0161 23 C14 5.7568 1.9533 -0.1118 C.ar 1 UNK -0.0595 24 C15 -7.0078 -1.5607 -0.4491 C.ar 1 UNK 0.0161 25 C16 6.3615 0.7002 -0.0135 C.ar 1 UNK -0.0500 26 C17 -5.0569 -3.0263 -0.3051 C.ar 1 UNK -0.0551 27 C18 -6.4322 -2.8300 -0.5512 C.ar 1 UNK -0.0551 28 C19 6.2232 -1.7911 0.1348 C.3 1 UNK 0.4175 29 H -0.6584 2.1415 0.5782 H 1 UNK 0.2037 30 H1 -7.3611 1.2337 -0.0383 H 1 UNK 0.4543 31 H2 -0.0605 -0.6105 -0.1879 H 1 UNK 0.0830 32 H3 -0.6253 -0.0728 1.3883 H 1 UNK 0.0830 33 H4 -0.3679 2.6342 -1.7227 H 1 UNK 0.0830 34 H5 0.0995 0.9571 -1.9733 H 1 UNK 0.0830 35 H6 1.3774 1.2012 1.7374 H 1 UNK 0.0516 36 H7 1.8322 -0.4313 1.2813 H 1 UNK 0.0516 37 H8 2.0954 2.2974 -1.8122 H 1 UNK 0.0516 38 H9 1.5430 2.9852 -0.2949 H 1 UNK 0.0516 39 H10 -2.1038 0.2758 -1.1238 H 1 UNK 0.0877 40 H11 -2.4812 1.9753 -0.9135 H 1 UNK 0.0877 41 H12 -2.4649 -0.0989 1.2573 H 1 UNK 0.1083 42 H13 -2.8235 1.6118 1.4638 H 1 UNK 0.1083 43 H14 3.6125 -1.2081 0.0051 H 1 UNK 0.0641 44 H15 3.9274 2.9853 -0.2397 H 1 UNK 0.0636 45 H16 -3.2198 -2.0953 0.2299 H 1 UNK 0.0685 46 H17 6.3378 2.8056 -0.1434 H 1 UNK 0.0618 47 H18 -8.0126 -1.4069 -0.6273 H 1 UNK 0.0685 48 H19 7.3900 0.6254 0.0278 H 1 UNK 0.0623 49 H20 -4.6569 -3.9741 -0.3875 H 1 UNK 0.0620 50 H21 -7.0221 -3.6361 -0.8106 H 1 UNK 0.0620 @BOND 1 1 28 1 2 2 28 1 3 3 28 1 4 4 17 2 5 5 9 1 6 5 10 1 7 5 13 1 8 6 11 1 9 6 12 1 10 6 15 1 11 7 14 1 12 7 16 ar 13 7 17 ar 14 8 17 ar 15 8 19 ar 16 9 11 1 17 10 12 1 18 13 14 1 19 15 18 ar 20 15 20 ar 21 16 19 ar 22 16 22 ar 23 18 21 ar 24 19 24 ar 25 20 23 ar 26 21 25 ar 27 21 28 1 28 22 26 ar 29 23 25 ar 30 24 27 ar 31 26 27 ar 32 5 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 18 43 1 47 20 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 27 50 1 @MOLECULE FDBD01347 224 236 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 8.1806 -0.3023 -2.8642 Cl 1 UNK -0.0797 2 Cl1 12.9576 -0.6887 -3.2207 Cl 1 UNK -0.0797 3 Cl2 -1.6175 14.7550 -0.0010 Cl 1 UNK -0.0835 4 O 10.0258 6.6683 1.2721 O.3 1 UNK -0.3454 5 O1 9.9669 4.4294 0.5240 O.3 1 UNK -0.3390 6 O2 7.5887 9.0952 1.8344 O.3 1 UNK -0.3833 7 O3 11.5859 2.2805 1.8720 O.3 1 UNK -0.3313 8 O4 12.6613 6.1565 1.0660 O.3 1 UNK -0.3863 9 O5 10.5884 1.9864 -0.2453 O.3 1 UNK -0.4534 10 O6 13.9752 4.6990 3.1511 O.3 1 UNK -0.3865 11 O7 1.8512 -2.4398 0.2658 O.3 1 UNK -0.3454 12 O8 2.9793 -2.8527 -1.7809 O.3 1 UNK -0.3409 13 O9 -0.2739 0.3653 1.3809 O.3 1 UNK -0.3833 14 O10 15.0250 1.8211 3.0814 O.3 1 UNK -0.3924 15 O11 8.2811 0.4757 0.0417 O.3 1 UNK -0.4508 16 O12 13.0872 0.6978 -0.5476 O.3 1 UNK -0.4508 17 O13 3.5110 -5.7478 -2.1356 O.2 1 UNK -0.2736 18 O14 6.6068 -4.8060 -1.5403 O.2 1 UNK -0.2734 19 O15 9.3309 -3.8684 1.6441 O.2 1 UNK -0.2734 20 O16 13.5644 -3.6612 -0.9108 O.2 1 UNK -0.2737 21 O17 2.0521 -8.7254 -2.6410 O.co2 1 UNK -0.5475 22 O18 1.1280 -7.5971 -0.9617 O.co2 1 UNK -0.5475 23 O19 6.7197 -11.1647 -1.0198 O.3 1 UNK -0.5062 24 O20 18.7915 -1.9342 -1.8033 O.3 1 UNK -0.3848 25 O21 6.1123 -11.3834 1.8481 O.3 1 UNK -0.5060 26 O22 1.2991 -11.5176 2.1132 O.3 1 UNK -0.5066 27 O23 15.9888 -5.2448 -1.0079 O.2 1 UNK -0.2737 28 O24 16.4939 -7.1984 1.3260 O.2 1 UNK -0.2760 29 O25 18.7031 -5.3302 1.3959 O.2 1 UNK -0.2696 30 N 5.9815 6.9715 0.5869 N.4 1 UNK 0.2364 31 N1 1.6514 0.9853 -0.5998 N.4 1 UNK 0.2248 32 N2 5.4317 -4.7737 0.4037 N.am 1 UNK -0.2998 33 N3 3.6889 -6.8642 -0.1743 N.am 1 UNK -0.3017 34 N4 8.9385 -5.2055 -0.1483 N.am 1 UNK -0.2985 35 N5 12.0363 -4.1829 0.6888 N.am 1 UNK -0.2988 36 N6 15.6651 -3.9011 0.7965 N.am 1 UNK -0.3019 37 N7 18.7075 -4.6549 -0.7672 N.am 1 UNK -0.2970 38 N8 15.9353 -6.0548 3.1866 N.am 1 UNK -0.3293 39 N9 19.6565 -7.4093 -1.0369 N.4 1 UNK 0.2336 40 C 7.4010 6.8231 0.9493 C.3 1 UNK 0.0192 41 C1 8.1225 8.1865 0.8650 C.3 1 UNK 0.1260 42 C2 8.0904 5.8336 -0.0129 C.3 1 UNK 0.0465 43 C3 9.6180 5.7842 0.2168 C.3 1 UNK 0.1658 44 C4 9.6591 8.0203 0.9687 C.3 1 UNK 0.0902 45 C5 7.4743 6.2706 2.3874 C.3 1 UNK -0.0161 46 C6 11.3790 4.1973 0.4129 C.3 1 UNK 0.1518 47 C7 12.1467 4.9129 1.5497 C.3 1 UNK 0.1155 48 C8 11.6057 2.6717 0.4940 C.3 1 UNK 0.2315 49 C9 10.2730 8.9702 2.0156 C.3 1 UNK -0.0359 50 C10 13.3153 4.0472 2.0632 C.3 1 UNK 0.1120 51 C11 12.8126 2.6573 2.5155 C.3 1 UNK 0.1140 52 C12 5.7989 7.5648 -0.7470 C.3 1 UNK -0.0071 53 C13 0.6394 -0.0553 -0.8376 C.3 1 UNK 0.0172 54 C14 0.1865 -0.6672 0.5037 C.3 1 UNK 0.1260 55 C15 13.8994 1.6045 2.2270 C.3 1 UNK 0.0731 56 C16 4.7131 8.6304 -0.6589 C.ar 1 UNK -0.0029 57 C17 1.2433 -1.1675 -1.7156 C.3 1 UNK 0.0464 58 C18 1.3679 -1.4207 1.1499 C.3 1 UNK 0.0902 59 C19 2.3764 -1.8632 -0.9364 C.3 1 UNK 0.1659 60 C20 -0.5695 0.5656 -1.5619 C.3 1 UNK -0.0162 61 C21 10.6844 0.5950 -0.2165 C.ar 1 UNK 0.2079 62 C22 3.3861 8.3000 -0.9442 C.ar 1 UNK -0.0530 63 C23 5.0438 9.9373 -0.2918 C.ar 1 UNK -0.0530 64 C24 0.9027 -2.0813 2.4609 C.3 1 UNK -0.0359 65 C25 4.2301 -3.3170 -1.2495 C.3 1 UNK 0.1134 66 C26 4.1569 -4.4848 -0.2346 C.3 1 UNK 0.1300 67 C27 2.3892 9.2744 -0.8487 C.ar 1 UNK -0.0536 68 C28 4.0441 10.9090 -0.1985 C.ar 1 UNK -0.0536 69 C29 9.5191 -0.1632 -0.0732 C.ar 1 UNK 0.1740 70 C30 11.9233 -0.0480 -0.3365 C.ar 1 UNK 0.1740 71 C31 2.7124 10.5810 -0.4708 C.ar 1 UNK -0.0179 72 C32 5.2252 -2.2126 -0.9079 C.ar 1 UNK -0.0149 73 C33 9.5982 -1.5586 -0.0466 C.ar 1 UNK -0.0100 74 C34 10.8273 -2.2132 -0.1355 C.ar 1 UNK -0.0112 75 C35 11.9852 -1.4427 -0.2493 C.ar 1 UNK -0.0100 76 C36 3.7474 -5.7528 -0.9376 C.2 1 UNK 0.2370 77 C37 10.8972 -3.7436 -0.1050 C.3 1 UNK 0.1252 78 C38 1.6494 11.6090 -0.3595 C.ar 1 UNK -0.0178 79 C39 6.0957 -1.7721 -1.9064 C.ar 1 UNK -0.0341 80 C40 5.2800 -1.6492 0.3696 C.ar 1 UNK -0.0525 81 C41 7.2108 -0.3503 -0.3004 C.ar 1 UNK 0.1469 82 C42 7.0902 -0.8405 -1.6046 C.ar 1 UNK 0.0835 83 C43 6.2660 -0.7047 0.6668 C.ar 1 UNK -0.0175 84 C44 6.5240 -5.0343 -0.3439 C.2 1 UNK 0.2386 85 C45 7.6683 -5.7033 0.3662 C.3 1 UNK 0.1250 86 C46 9.6481 -4.2848 0.5409 C.2 1 UNK 0.2387 87 C47 3.4345 -8.1486 -0.8054 C.3 1 UNK 0.0886 88 C48 0.3177 11.2753 -0.6247 C.ar 1 UNK -0.0527 89 C49 1.9701 12.9181 0.0119 C.ar 1 UNK -0.0527 90 C50 14.2173 -0.0533 -0.8701 C.ar 1 UNK 0.1469 91 C51 7.4755 -7.1835 0.0399 C.ar 1 UNK -0.0176 92 C52 3.5473 -9.2924 0.2051 C.ar 1 UNK -0.0070 93 C53 13.2914 -4.0783 0.2038 C.2 1 UNK 0.2346 94 C54 6.3134 -7.8216 0.4810 C.ar 1 UNK -0.0450 95 C55 4.7970 -9.7810 0.6052 C.ar 1 UNK 0.0326 96 C56 -0.6871 12.2400 -0.5155 C.ar 1 UNK -0.0428 97 C57 0.9682 13.8857 0.1219 C.ar 1 UNK -0.0428 98 C58 6.0513 -9.1476 0.1328 C.ar 1 UNK 0.0277 99 C59 14.3867 -4.5048 1.1391 C.3 1 UNK 0.1076 100 C60 14.2673 -0.7836 -2.0625 C.ar 1 UNK 0.0835 101 C61 15.3035 -0.0810 0.0081 C.ar 1 UNK -0.0175 102 C62 8.4211 -7.9032 -0.6952 C.ar 1 UNK -0.0529 103 C63 2.1098 -8.1586 -1.5178 C.2 1 UNK 0.0664 104 C64 -0.3612 13.5458 -0.1409 C.ar 1 UNK 0.0410 105 C65 2.3847 -9.8641 0.7302 C.ar 1 UNK -0.0141 106 C66 16.4155 -1.6895 -1.4155 C.ar 1 UNK -0.0153 107 C67 6.9769 -9.8510 -0.6437 C.ar 1 UNK 0.1247 108 C68 8.1654 -9.2325 -1.0426 C.ar 1 UNK -0.0192 109 C69 15.3682 -1.5993 -2.3350 C.ar 1 UNK -0.0341 110 C70 16.4012 -0.9018 -0.2614 C.ar 1 UNK -0.0525 111 C71 17.5652 -2.6583 -1.6753 C.3 1 UNK 0.1070 112 C72 4.8735 -10.8777 1.4699 C.ar 1 UNK 0.1284 113 C73 17.6756 -3.6663 -0.5143 C.3 1 UNK 0.1297 114 C74 14.4382 -6.0415 1.2701 C.3 1 UNK 0.0506 115 C75 2.4610 -10.9513 1.6031 C.ar 1 UNK 0.1207 116 C76 16.3596 -4.3463 -0.2694 C.2 1 UNK 0.2369 117 C77 3.7073 -11.4684 1.9619 C.ar 1 UNK 0.0219 118 C78 15.7130 -6.4826 1.9311 C.2 1 UNK 0.2127 119 C79 19.1279 -5.4254 0.2556 C.2 1 UNK 0.2619 120 C80 20.1796 -6.4505 -0.0529 C.3 1 UNK 0.0549 121 C81 21.4460 -5.7640 -0.6026 C.3 1 UNK 0.0013 122 C82 22.0818 -4.8697 0.4797 C.3 1 UNK -0.0412 123 C83 23.2787 -4.1117 -0.1232 C.3 1 UNK -0.0625 124 C84 22.5650 -5.7327 1.6609 C.3 1 UNK -0.0625 125 C85 20.4754 -8.6304 -1.0280 C.3 1 UNK -0.0441 126 H 6.6273 9.1594 1.7225 H 1 UNK 0.2102 127 H1 11.9298 6.7049 0.7417 H 1 UNK 0.2100 128 H2 14.2891 5.5706 2.8634 H 1 UNK 0.2100 129 H3 -1.0160 0.8337 0.9675 H 1 UNK 0.2102 130 H4 15.7054 1.1553 2.8949 H 1 UNK 0.2095 131 H5 5.9236 -11.5810 -0.7534 H 1 UNK 0.2922 132 H6 18.7183 -1.3011 -2.5346 H 1 UNK 0.2103 133 H7 6.8980 -10.9913 1.5213 H 1 UNK 0.2922 134 H8 0.4632 -11.1697 1.8717 H 1 UNK 0.2921 135 H9 5.5432 6.0505 0.5979 H 1 UNK 0.2023 136 H10 5.5524 7.5996 1.2665 H 1 UNK 0.2023 137 H11 2.4533 0.5764 -0.1201 H 1 UNK 0.2000 138 H12 1.2502 1.7241 -0.0223 H 1 UNK 0.2000 139 H13 1.9525 1.3770 -1.4922 H 1 UNK 0.2000 140 H14 5.4977 -4.7791 1.3860 H 1 UNK 0.1496 141 H15 3.8172 -6.8056 0.8000 H 1 UNK 0.1497 142 H16 9.2827 -5.5436 -1.0065 H 1 UNK 0.1498 143 H17 11.8896 -4.5593 1.5866 H 1 UNK 0.1498 144 H18 16.0237 -3.1659 1.3443 H 1 UNK 0.1495 145 H19 19.0924 -4.7605 -1.6671 H 1 UNK 0.1497 146 H20 16.7579 -6.3194 3.6584 H 1 UNK 0.1449 147 H21 15.2754 -5.4771 3.6339 H 1 UNK 0.1449 148 H22 18.6932 -7.6461 -0.7997 H 1 UNK 0.2018 149 H23 19.6889 -6.9893 -1.9659 H 1 UNK 0.2018 150 H24 7.9390 8.6150 -0.0981 H 1 UNK 0.0679 151 H25 7.9009 6.1403 -1.0203 H 1 UNK 0.0373 152 H26 7.6934 4.8572 0.1715 H 1 UNK 0.0373 153 H27 10.1258 6.1128 -0.6658 H 1 UNK 0.0912 154 H28 10.0531 8.2765 0.0075 H 1 UNK 0.0622 155 H29 6.9968 6.9549 3.0572 H 1 UNK 0.0288 156 H30 8.4989 6.1499 2.6713 H 1 UNK 0.0288 157 H31 6.9781 5.3236 2.4314 H 1 UNK 0.0288 158 H32 11.7444 4.5871 -0.5142 H 1 UNK 0.0687 159 H33 11.4673 5.0816 2.3589 H 1 UNK 0.0648 160 H34 12.5524 2.4149 0.0666 H 1 UNK 0.1084 161 H35 9.8897 8.7284 2.9849 H 1 UNK 0.0255 162 H36 10.0181 9.9807 1.7732 H 1 UNK 0.0255 163 H37 11.3374 8.8610 2.0156 H 1 UNK 0.0255 164 H38 14.0087 3.9155 1.2590 H 1 UNK 0.0647 165 H39 12.6132 2.7102 3.5654 H 1 UNK 0.0647 166 H40 5.5045 6.8063 -1.4419 H 1 UNK 0.0867 167 H41 6.7159 8.0032 -1.0814 H 1 UNK 0.0867 168 H42 -0.6159 -1.3527 0.3273 H 1 UNK 0.0679 169 H43 13.5023 0.6268 2.4042 H 1 UNK 0.0584 170 H44 14.2100 1.6890 1.2066 H 1 UNK 0.0584 171 H45 1.6359 -0.7410 -2.6150 H 1 UNK 0.0373 172 H46 0.4863 -1.8810 -1.9662 H 1 UNK 0.0373 173 H47 2.1525 -0.7206 1.3479 H 1 UNK 0.0622 174 H48 3.1281 -1.1559 -0.6543 H 1 UNK 0.0912 175 H49 -0.9910 1.3387 -0.9540 H 1 UNK 0.0288 176 H50 -1.3059 -0.1902 -1.7391 H 1 UNK 0.0288 177 H51 -0.2516 0.9797 -2.4959 H 1 UNK 0.0288 178 H52 3.1424 7.3374 -1.2252 H 1 UNK 0.0622 179 H53 6.0252 10.1846 -0.0898 H 1 UNK 0.0622 180 H54 0.1188 -2.7785 2.2504 H 1 UNK 0.0255 181 H55 0.5408 -1.3292 3.1304 H 1 UNK 0.0255 182 H56 1.7253 -2.5952 2.9128 H 1 UNK 0.0255 183 H57 4.6711 -3.8037 -2.0942 H 1 UNK 0.0671 184 H58 3.4500 -4.1743 0.5062 H 1 UNK 0.0624 185 H59 1.4091 9.0283 -1.0582 H 1 UNK 0.0624 186 H60 4.2899 11.8739 0.0728 H 1 UNK 0.0624 187 H61 8.7328 -2.1141 0.0403 H 1 UNK 0.0659 188 H62 12.9047 -1.9108 -0.2695 H 1 UNK 0.0659 189 H63 10.9945 -4.0994 -1.1094 H 1 UNK 0.0646 190 H64 6.0039 -2.1354 -2.8680 H 1 UNK 0.0637 191 H65 4.5959 -1.9291 1.0898 H 1 UNK 0.0622 192 H66 6.2967 -0.2683 1.6015 H 1 UNK 0.0655 193 H67 7.6845 -5.5182 1.4199 H 1 UNK 0.0646 194 H68 4.1897 -8.3035 -1.5474 H 1 UNK 0.0611 195 H69 0.0757 10.3113 -0.9026 H 1 UNK 0.0624 196 H70 2.9517 13.1710 0.2058 H 1 UNK 0.0624 197 H71 5.6412 -7.3067 1.0709 H 1 UNK 0.0628 198 H72 -1.6686 11.9883 -0.7113 H 1 UNK 0.0632 199 H73 1.2099 14.8505 0.3970 H 1 UNK 0.0632 200 H74 14.1559 -4.1303 2.1145 H 1 UNK 0.0599 201 H75 15.2949 0.5057 0.8570 H 1 UNK 0.0655 202 H76 9.3055 -7.4545 -0.9807 H 1 UNK 0.0622 203 H77 1.4628 -9.4796 0.4707 H 1 UNK 0.0658 204 H78 8.8578 -9.7604 -1.5967 H 1 UNK 0.0654 205 H79 15.4076 -2.1354 -3.2160 H 1 UNK 0.0637 206 H80 17.2005 -0.9264 0.3909 H 1 UNK 0.0622 207 H81 17.3737 -3.1896 -2.5841 H 1 UNK 0.0667 208 H82 17.9474 -3.1157 0.3620 H 1 UNK 0.0624 209 H83 14.3804 -6.4780 0.2949 H 1 UNK 0.0381 210 H84 13.6135 -6.3603 1.8727 H 1 UNK 0.0381 211 H85 3.7668 -12.2855 2.5894 H 1 UNK 0.0691 212 H86 20.4372 -6.9718 0.8453 H 1 UNK 0.0949 213 H87 21.1830 -5.1627 -1.4477 H 1 UNK 0.0327 214 H88 22.1512 -6.5148 -0.8923 H 1 UNK 0.0327 215 H89 21.3512 -4.1718 0.8319 H 1 UNK 0.0298 216 H90 24.0058 -4.8141 -0.4736 H 1 UNK 0.0232 217 H91 23.7186 -3.4865 0.6254 H 1 UNK 0.0232 218 H92 22.9434 -3.5078 -0.9404 H 1 UNK 0.0232 219 H93 23.2963 -6.4332 1.3152 H 1 UNK 0.0232 220 H94 21.7344 -6.2616 2.0795 H 1 UNK 0.0232 221 H95 23.0000 -5.1027 2.4084 H 1 UNK 0.0232 222 H96 20.4438 -9.0739 -0.0548 H 1 UNK 0.0777 223 H97 21.4868 -8.3834 -1.2747 H 1 UNK 0.0777 224 H98 20.0915 -9.3226 -1.7480 H 1 UNK 0.0777 @BOND 1 82 1 1 2 100 2 1 3 104 3 1 4 43 4 1 5 4 44 1 6 48 7 1 7 7 51 1 8 61 9 1 9 11 58 1 10 59 11 1 11 55 14 1 12 69 15 1 13 15 81 1 14 16 70 1 15 90 16 1 16 76 17 2 17 84 18 2 18 86 19 2 19 93 20 2 20 103 21 ar 21 103 22 ar 22 107 23 1 23 112 25 1 24 115 26 1 25 116 27 2 26 118 28 2 27 119 29 2 28 30 52 1 29 32 66 1 30 84 32 am 31 76 33 am 32 33 87 1 33 34 85 1 34 86 34 am 35 35 77 1 36 93 35 am 37 36 99 1 38 116 36 am 39 119 37 am 40 118 38 am 41 39 125 1 42 40 30 1 43 40 41 1 44 42 40 1 45 40 45 1 46 41 6 1 47 44 41 1 48 43 42 1 49 5 43 1 50 44 49 1 51 46 5 1 52 46 47 1 53 48 46 1 54 47 8 1 55 47 50 1 56 9 48 1 57 50 10 1 58 51 50 1 59 51 55 1 60 52 56 1 61 53 31 1 62 53 54 1 63 57 53 1 64 53 60 1 65 54 13 1 66 58 54 1 67 56 62 ar 68 56 63 ar 69 59 57 1 70 58 64 1 71 12 59 1 72 61 69 ar 73 70 61 ar 74 62 67 ar 75 63 68 ar 76 65 12 1 77 66 65 1 78 65 72 1 79 66 76 1 80 67 71 ar 81 68 71 ar 82 73 69 ar 83 70 75 ar 84 71 78 1 85 79 72 ar 86 80 72 ar 87 74 73 ar 88 74 75 ar 89 77 74 1 90 77 86 1 91 78 88 ar 92 78 89 ar 93 82 79 ar 94 83 80 ar 95 81 82 ar 96 81 83 ar 97 85 84 1 98 85 91 1 99 92 87 1 100 87 103 1 101 88 96 ar 102 89 97 ar 103 100 90 ar 104 101 90 ar 105 91 94 ar 106 91 102 ar 107 95 92 ar 108 92 105 ar 109 99 93 1 110 94 98 ar 111 98 95 1 112 95 112 ar 113 96 104 ar 114 97 104 ar 115 98 107 ar 116 99 114 1 117 109 100 ar 118 110 101 ar 119 102 108 ar 120 105 115 ar 121 106 109 ar 122 106 110 ar 123 111 106 1 124 108 107 ar 125 111 24 1 126 113 111 1 127 112 117 ar 128 37 113 1 129 113 116 1 130 114 118 1 131 117 115 ar 132 120 39 1 133 120 119 1 134 120 121 1 135 121 122 1 136 122 123 1 137 122 124 1 138 6 126 1 139 8 127 1 140 10 128 1 141 13 129 1 142 14 130 1 143 23 131 1 144 24 132 1 145 25 133 1 146 26 134 1 147 30 135 1 148 30 136 1 149 31 137 1 150 31 138 1 151 31 139 1 152 32 140 1 153 33 141 1 154 34 142 1 155 35 143 1 156 36 144 1 157 37 145 1 158 38 146 1 159 38 147 1 160 39 148 1 161 39 149 1 162 41 150 1 163 42 151 1 164 42 152 1 165 43 153 1 166 44 154 1 167 45 155 1 168 45 156 1 169 45 157 1 170 46 158 1 171 47 159 1 172 48 160 1 173 49 161 1 174 49 162 1 175 49 163 1 176 50 164 1 177 51 165 1 178 52 166 1 179 52 167 1 180 54 168 1 181 55 169 1 182 55 170 1 183 57 171 1 184 57 172 1 185 58 173 1 186 59 174 1 187 60 175 1 188 60 176 1 189 60 177 1 190 62 178 1 191 63 179 1 192 64 180 1 193 64 181 1 194 64 182 1 195 65 183 1 196 66 184 1 197 67 185 1 198 68 186 1 199 73 187 1 200 75 188 1 201 77 189 1 202 79 190 1 203 80 191 1 204 83 192 1 205 85 193 1 206 87 194 1 207 88 195 1 208 89 196 1 209 94 197 1 210 96 198 1 211 97 199 1 212 99 200 1 213 101 201 1 214 102 202 1 215 105 203 1 216 108 204 1 217 109 205 1 218 110 206 1 219 111 207 1 220 113 208 1 221 114 209 1 222 114 210 1 223 117 211 1 224 120 212 1 225 121 213 1 226 121 214 1 227 122 215 1 228 123 216 1 229 123 217 1 230 123 218 1 231 124 219 1 232 124 220 1 233 124 221 1 234 125 222 1 235 125 223 1 236 125 224 1 @MOLECULE FDBD01348 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.3833 -1.8860 1.8815 Cl 1 UNK -0.0817 2 Cl1 2.3481 -3.5713 -0.0220 Cl 1 UNK -0.0820 3 O 0.9857 2.6218 -0.0774 O.3 1 UNK -0.4240 4 O1 -3.2104 -1.7419 1.6739 O.3 1 UNK -0.4646 5 O2 0.5520 1.8520 2.0628 O.2 1 UNK -0.2451 6 O3 -3.7750 -2.2837 -0.5048 O.2 1 UNK -0.2452 7 O4 3.1358 2.0692 0.8433 O.3 1 UNK -0.4273 8 O5 3.0769 0.9456 -1.1709 O.2 1 UNK -0.2508 9 N -3.1315 2.0575 -0.6844 N.pl3 1 UNK -0.3207 10 C -1.3888 0.1255 0.4372 C.3 1 UNK 0.0520 11 C1 -1.0343 1.6122 0.3185 C.2 1 UNK 0.0653 12 C2 -2.8373 -0.1761 0.0398 C.2 1 UNK 0.0652 13 C3 -0.4474 -0.6934 -0.3987 C.ar 1 UNK -0.0154 14 C4 -1.8946 2.4953 -0.2377 C.2 1 UNK 0.0157 15 C5 -3.6227 0.7727 -0.5180 C.2 1 UNK 0.0157 16 C6 0.2530 2.0307 0.8967 C.2 1 UNK 0.3402 17 C7 -1.6305 3.9635 -0.4362 C.3 1 UNK -0.0260 18 C8 -5.0368 0.5682 -0.9904 C.3 1 UNK -0.0260 19 C9 -3.3355 -1.5278 0.3420 C.2 1 UNK 0.3373 20 C10 0.4065 -1.6421 0.1641 C.ar 1 UNK 0.0633 21 C11 -0.4439 -0.4827 -1.7775 C.ar 1 UNK -0.0562 22 C12 1.2642 -2.3798 -0.6520 C.ar 1 UNK 0.0595 23 C13 0.4137 -1.2201 -2.5935 C.ar 1 UNK -0.0600 24 C14 1.2678 -2.1687 -2.0309 C.ar 1 UNK -0.0420 25 C15 2.2829 3.0993 0.3169 C.3 1 UNK 0.2391 26 C16 -3.6561 -3.0245 2.1269 C.3 1 UNK 0.0820 27 C17 4.3223 0.0505 0.7145 C.3 1 UNK 0.0448 28 C18 5.2379 -0.7344 -0.2224 C.3 1 UNK -0.0458 29 C19 3.4525 1.0522 -0.0115 C.2 1 UNK 0.3098 30 C20 6.0625 -1.7837 0.5104 C.3 1 UNK -0.0648 31 H -3.7029 2.7070 -1.1543 H 1 UNK 0.1516 32 H1 -1.2878 -0.1376 1.4694 H 1 UNK 0.0452 33 H2 -2.4813 4.4197 -0.8977 H 1 UNK 0.0290 34 H3 -0.7734 4.0900 -1.0642 H 1 UNK 0.0290 35 H4 -1.4490 4.4247 0.5121 H 1 UNK 0.0290 36 H5 -5.4164 1.4863 -1.3878 H 1 UNK 0.0290 37 H6 -5.6461 0.2566 -0.1678 H 1 UNK 0.0290 38 H7 -5.0534 -0.1837 -1.7515 H 1 UNK 0.0290 39 H8 -1.0759 0.2189 -2.1939 H 1 UNK 0.0621 40 H9 0.4164 -1.0639 -3.6136 H 1 UNK 0.0618 41 H10 1.9023 -2.7143 -2.6348 H 1 UNK 0.0633 42 H11 2.1538 3.8495 1.0688 H 1 UNK 0.1168 43 H12 2.7579 3.4837 -0.5615 H 1 UNK 0.1168 44 H13 -3.5173 -3.0969 3.1854 H 1 UNK 0.0661 45 H14 -3.0906 -3.7911 1.6397 H 1 UNK 0.0661 46 H15 -4.6936 -3.1442 1.8943 H 1 UNK 0.0661 47 H16 4.9285 0.5755 1.4229 H 1 UNK 0.0377 48 H17 3.6715 -0.6534 1.1898 H 1 UNK 0.0377 49 H18 5.9042 -0.0495 -0.7040 H 1 UNK 0.0268 50 H19 4.6181 -1.2445 -0.9299 H 1 UNK 0.0268 51 H20 6.6949 -1.3034 1.2275 H 1 UNK 0.0230 52 H21 6.6643 -2.3198 -0.1934 H 1 UNK 0.0230 53 H22 5.4078 -2.4653 1.0121 H 1 UNK 0.0230 @BOND 1 1 20 1 2 2 22 1 3 3 16 1 4 3 25 1 5 4 19 1 6 4 26 1 7 5 16 2 8 6 19 2 9 7 25 1 10 7 29 1 11 8 29 2 12 9 14 1 13 9 15 1 14 10 11 1 15 10 12 1 16 10 13 1 17 11 14 2 18 11 16 1 19 12 15 2 20 12 19 1 21 13 20 ar 22 13 21 ar 23 14 17 1 24 15 18 1 25 20 22 ar 26 21 23 ar 27 22 24 ar 28 23 24 ar 29 27 28 1 30 27 29 1 31 28 30 1 32 9 31 1 33 10 32 1 34 17 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 18 38 1 40 21 39 1 41 23 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 26 44 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 30 51 1 53 30 52 1 54 30 53 1 @MOLECULE FDBD01349 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.4190 3.7987 0.1519 Cl 1 UNK -0.0708 2 Cl1 3.2230 2.0378 -2.2091 Cl 1 UNK -0.0708 3 O 0.4460 -1.9145 0.5696 O.3 1 UNK -0.4596 4 O1 1.9259 -3.4098 1.5304 O.2 1 UNK -0.2505 5 O2 -3.8033 0.7756 0.2365 O.3 1 UNK -0.4560 6 C 3.5886 -1.1656 -0.2066 C.3 1 UNK -0.0143 7 C1 2.4809 -0.1646 -0.0566 C.3 1 UNK -0.0011 8 C2 2.6707 -1.2335 0.9717 C.3 1 UNK 0.0689 9 C3 4.9857 -0.6758 -0.0231 C.3 1 UNK -0.0585 10 C4 3.4740 -2.2532 -1.2225 C.3 1 UNK -0.0585 11 C5 2.7765 1.2108 0.3158 C.2 1 UNK -0.0499 12 C6 1.6549 -2.3134 1.0618 C.2 1 UNK 0.3116 13 C7 3.1014 2.2276 -0.4970 C.2 1 UNK 0.1029 14 C8 -0.5907 -2.8873 0.6151 C.3 1 UNK 0.1176 15 C9 -1.8406 -2.3061 0.0460 C.ar 1 UNK -0.0068 16 C10 -2.2422 -1.0214 0.4120 C.ar 1 UNK -0.0129 17 C11 -2.6079 -3.0472 -0.8527 C.ar 1 UNK -0.0551 18 C12 -3.4111 -0.4778 -0.1207 C.ar 1 UNK 0.1288 19 C13 -3.7769 -2.5036 -1.3853 C.ar 1 UNK -0.0579 20 C14 -4.1785 -1.2189 -1.0193 C.ar 1 UNK -0.0193 21 C15 -2.8396 1.7698 0.2585 C.ar 1 UNK 0.1284 22 C16 -1.9482 1.8676 -0.7946 C.ar 1 UNK -0.0193 23 C17 -2.7931 2.6394 1.3331 C.ar 1 UNK -0.0193 24 C18 -0.9775 2.8691 -0.7725 C.ar 1 UNK -0.0583 25 C19 -1.8224 3.6408 1.3552 C.ar 1 UNK -0.0583 26 C20 -0.9146 3.7557 0.3024 C.ar 1 UNK -0.0615 27 H 1.6813 0.1623 -0.6880 H 1 UNK 0.0357 28 H1 2.8181 -1.2584 2.0312 H 1 UNK 0.0425 29 H2 4.9980 0.0990 0.7148 H 1 UNK 0.0235 30 H3 5.3533 -0.2904 -0.9511 H 1 UNK 0.0235 31 H4 5.6079 -1.4847 0.2987 H 1 UNK 0.0235 32 H5 2.4516 -2.5577 -1.3052 H 1 UNK 0.0235 33 H6 4.0714 -3.0879 -0.9203 H 1 UNK 0.0235 34 H7 3.8169 -1.8936 -2.1702 H 1 UNK 0.0235 35 H8 2.7309 1.4297 1.3233 H 1 UNK 0.0598 36 H9 -0.7625 -3.1787 1.6302 H 1 UNK 0.0749 37 H10 -0.3022 -3.7442 0.0429 H 1 UNK 0.0749 38 H11 -1.6745 -0.4731 1.0769 H 1 UNK 0.0658 39 H12 -2.3107 -3.9976 -1.1236 H 1 UNK 0.0621 40 H13 -4.3447 -3.0519 -2.0501 H 1 UNK 0.0619 41 H14 -5.0434 -0.8167 -1.4133 H 1 UNK 0.0654 42 H15 -2.0006 1.2080 -1.5866 H 1 UNK 0.0654 43 H16 -3.4679 2.5485 2.1086 H 1 UNK 0.0654 44 H17 -0.3059 2.9541 -1.5514 H 1 UNK 0.0619 45 H18 -1.7758 4.2968 2.1505 H 1 UNK 0.0619 46 H19 -0.1965 4.4967 0.3188 H 1 UNK 0.0618 @BOND 1 1 13 1 2 2 13 1 3 3 12 1 4 3 14 1 5 4 12 2 6 5 18 1 7 5 21 1 8 6 7 1 9 6 8 1 10 6 9 1 11 6 10 1 12 7 8 1 13 7 11 1 14 8 12 1 15 11 13 2 16 14 15 1 17 15 16 ar 18 15 17 ar 19 16 18 ar 20 17 19 ar 21 18 20 ar 22 19 20 ar 23 21 22 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 26 ar 28 25 26 ar 29 7 27 1 30 8 28 1 31 9 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 14 36 1 39 14 37 1 40 16 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 26 46 1 @MOLECULE FDBD01350 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.3074 -2.3904 -0.5973 Cl 1 UNK -0.1251 2 O -4.1953 1.7515 -0.3844 O.3 1 UNK -0.4897 3 O1 -6.4237 0.1490 -0.8491 O.3 1 UNK -0.3917 4 C 1.5317 -0.9984 0.2288 C.2 1 UNK -0.0309 5 C1 1.2047 0.3316 0.1054 C.2 1 UNK -0.0070 6 C2 2.9489 -1.5170 0.4316 C.3 1 UNK -0.0131 7 C3 -0.2408 0.7110 -0.0259 C.ar 1 UNK -0.0168 8 C4 0.5090 -2.0743 0.2285 C.ar 1 UNK -0.0212 9 C5 2.2395 1.3538 0.1050 C.ar 1 UNK -0.0170 10 C6 -0.9544 0.9641 1.1190 C.ar 1 UNK -0.0506 11 C7 -0.7828 0.7882 -1.2844 C.ar 1 UNK -0.0506 12 C8 3.6523 -1.8048 -0.8923 C.3 1 UNK 0.0266 13 C9 0.1424 -2.6466 -0.9728 C.ar 1 UNK -0.0543 14 C10 -0.0439 -2.4703 1.4294 C.ar 1 UNK -0.0543 15 C11 2.6496 1.9316 1.3065 C.ar 1 UNK -0.0540 16 C12 2.8223 1.7559 -1.0967 C.ar 1 UNK -0.0540 17 C13 -2.2983 1.3175 0.9972 C.ar 1 UNK -0.0194 18 C14 -2.1266 1.1416 -1.4062 C.ar 1 UNK -0.0194 19 C15 -2.8844 1.4063 -0.2653 C.ar 1 UNK 0.1206 20 C16 -0.8182 -3.6581 -0.9732 C.ar 1 UNK -0.0612 21 C17 -1.0044 -3.4819 1.4292 C.ar 1 UNK -0.0612 22 C18 3.6423 2.9115 1.3064 C.ar 1 UNK -0.0612 23 C19 3.8152 2.7357 -1.0970 C.ar 1 UNK -0.0612 24 C20 -1.3916 -4.0758 0.2278 C.ar 1 UNK -0.0617 25 C21 4.2251 3.3134 0.1047 C.ar 1 UNK -0.0617 26 C22 -5.0638 1.3834 0.6863 C.3 1 UNK 0.1126 27 C23 -6.4621 1.1716 0.1387 C.3 1 UNK 0.0783 28 H -7.3155 0.0084 -1.2037 H 1 UNK 0.2095 29 H1 2.9067 -2.4207 1.0030 H 1 UNK 0.0325 30 H2 3.5062 -0.7594 0.9419 H 1 UNK 0.0325 31 H3 -0.5078 0.8947 2.0468 H 1 UNK 0.0625 32 H4 -0.2104 0.5897 -2.1198 H 1 UNK 0.0625 33 H5 3.1041 -2.5510 -1.4285 H 1 UNK 0.0433 34 H6 3.6991 -0.9023 -1.4652 H 1 UNK 0.0433 35 H7 0.5721 -2.3313 -1.8565 H 1 UNK 0.0624 36 H8 0.2485 -2.0252 2.3133 H 1 UNK 0.0624 37 H9 2.2185 1.6341 2.1957 H 1 UNK 0.0624 38 H10 2.5189 1.3285 -1.9857 H 1 UNK 0.0624 39 H11 -2.8589 1.5133 1.8413 H 1 UNK 0.0654 40 H12 -2.5602 1.2073 -2.3404 H 1 UNK 0.0654 41 H13 -1.1046 -4.0974 -1.8620 H 1 UNK 0.0618 42 H14 -1.4285 -3.7909 2.3178 H 1 UNK 0.0618 43 H15 3.9455 3.3391 2.1954 H 1 UNK 0.0618 44 H16 4.2465 3.0331 -1.9861 H 1 UNK 0.0618 45 H17 -2.1022 -4.8241 0.2276 H 1 UNK 0.0618 46 H18 4.9597 4.0383 0.1046 H 1 UNK 0.0618 47 H19 -5.0800 2.1630 1.4190 H 1 UNK 0.0720 48 H20 -4.7136 0.4804 1.1412 H 1 UNK 0.0720 49 H21 -7.1175 0.8791 0.9323 H 1 UNK 0.0591 50 H22 -6.8209 2.0808 -0.2966 H 1 UNK 0.0591 @BOND 1 1 12 1 2 2 19 1 3 2 26 1 4 3 27 1 5 4 5 2 6 4 6 1 7 4 8 1 8 5 7 1 9 5 9 1 10 6 12 1 11 7 10 ar 12 7 11 ar 13 8 13 ar 14 8 14 ar 15 9 15 ar 16 9 16 ar 17 10 17 ar 18 11 18 ar 19 13 20 ar 20 14 21 ar 21 15 22 ar 22 16 23 ar 23 17 19 ar 24 18 19 ar 25 20 24 ar 26 21 24 ar 27 22 25 ar 28 23 25 ar 29 26 27 1 30 3 28 1 31 6 29 1 32 6 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 @MOLECULE FDBD01351 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.4209 -2.3758 0.1802 O.2 1 UNK -0.2699 2 O1 7.0919 1.9883 0.4298 O.co2 1 UNK -0.5446 3 O2 7.9515 0.0763 -0.4486 O.co2 1 UNK -0.5446 4 N 0.6135 -0.1762 -0.0147 N.am 1 UNK -0.2815 5 C -3.8777 1.9146 -0.1452 C.3 1 UNK -0.0095 6 C1 -5.0940 -0.8867 0.0552 C.3 1 UNK -0.0095 7 C2 -5.3473 1.6342 0.2402 C.3 1 UNK -0.0431 8 C3 -5.8732 0.3645 -0.4075 C.3 1 UNK -0.0431 9 C4 -3.0158 0.6495 -0.0462 C.ar 1 UNK -0.0363 10 C5 -3.5788 -0.6480 0.0382 C.ar 1 UNK -0.0379 11 C6 -3.8071 2.4498 -1.5926 C.3 1 UNK -0.0558 12 C7 -3.3810 3.0271 0.8087 C.3 1 UNK -0.0558 13 C8 -5.5190 -1.2693 1.4903 C.3 1 UNK -0.0558 14 C9 -5.5075 -2.0349 -0.8963 C.3 1 UNK -0.0558 15 C10 -1.6084 0.7726 -0.0778 C.ar 1 UNK -0.0365 16 C11 -2.7074 -1.7548 0.1486 C.ar 1 UNK -0.0560 17 C12 -0.7718 -0.3381 0.0133 C.ar 1 UNK 0.0340 18 C13 -1.3222 -1.6031 0.1348 C.ar 1 UNK -0.0402 19 C14 1.6000 -1.1680 0.0673 C.2 1 UNK 0.2483 20 C15 3.0023 -0.6759 0.0379 C.ar 1 UNK 0.0371 21 C16 3.9900 -1.5102 -0.4419 C.ar 1 UNK -0.0490 22 C17 3.2697 0.5985 0.4916 C.ar 1 UNK -0.0490 23 C18 5.3061 -1.0486 -0.4690 C.ar 1 UNK -0.0522 24 C19 4.5858 1.0600 0.4644 C.ar 1 UNK -0.0522 25 C20 5.6039 0.2364 -0.0158 C.ar 1 UNK -0.0026 26 C21 6.9756 0.7178 -0.0450 C.2 1 UNK 0.0717 27 H 0.9381 0.7490 -0.1030 H 1 UNK 0.1551 28 H1 -5.9509 2.4590 -0.0764 H 1 UNK 0.0274 29 H2 -5.3921 1.5068 1.3016 H 1 UNK 0.0274 30 H3 -6.9042 0.2453 -0.1471 H 1 UNK 0.0274 31 H4 -5.7498 0.4580 -1.4662 H 1 UNK 0.0274 32 H5 -4.1471 1.6939 -2.2693 H 1 UNK 0.0238 33 H6 -2.7963 2.7104 -1.8276 H 1 UNK 0.0238 34 H7 -4.4290 3.3158 -1.6834 H 1 UNK 0.0238 35 H8 -3.4221 2.6757 1.8185 H 1 UNK 0.0238 36 H9 -4.0051 3.8901 0.7057 H 1 UNK 0.0238 37 H10 -2.3723 3.2848 0.5615 H 1 UNK 0.0238 38 H11 -5.2414 -0.4867 2.1651 H 1 UNK 0.0238 39 H12 -5.0306 -2.1772 1.7768 H 1 UNK 0.0238 40 H13 -6.5793 -1.4091 1.5230 H 1 UNK 0.0238 41 H14 -5.2214 -1.7889 -1.8976 H 1 UNK 0.0238 42 H15 -6.5679 -2.1708 -0.8516 H 1 UNK 0.0238 43 H16 -5.0192 -2.9389 -0.5977 H 1 UNK 0.0238 44 H17 -1.1886 1.7108 -0.1709 H 1 UNK 0.0639 45 H18 -3.1077 -2.7014 0.2420 H 1 UNK 0.0621 46 H19 -0.7094 -2.4296 0.2147 H 1 UNK 0.0636 47 H20 3.7595 -2.4594 -0.7751 H 1 UNK 0.0625 48 H21 2.5095 1.2003 0.8451 H 1 UNK 0.0625 49 H22 6.0594 -1.6579 -0.8244 H 1 UNK 0.0624 50 H23 4.8062 2.0108 0.7996 H 1 UNK 0.0624 @BOND 1 1 19 2 2 2 26 ar 3 3 26 ar 4 4 17 1 5 4 19 am 6 5 7 1 7 5 9 1 8 5 11 1 9 5 12 1 10 6 8 1 11 6 10 1 12 6 13 1 13 6 14 1 14 7 8 1 15 9 10 ar 16 9 15 ar 17 10 16 ar 18 15 17 ar 19 16 18 ar 20 17 18 ar 21 19 20 1 22 20 21 ar 23 20 22 ar 24 21 23 ar 25 22 24 ar 26 23 25 ar 27 24 25 ar 28 25 26 1 29 4 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 14 43 1 46 15 44 1 47 16 45 1 48 18 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 24 50 1 @MOLECULE FDBD01352 59 62 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.5051 1.5057 0.1946 F 1 UNK -0.2054 2 O 3.8185 2.1440 -0.6769 O.2 1 UNK -0.3543 3 O1 -3.7872 -2.0919 -0.4933 O.3 1 UNK -0.4881 4 O2 -3.3070 -0.7197 1.8756 O.3 1 UNK -0.4914 5 O3 -5.5606 3.9747 -1.0458 O.2 1 UNK -0.2924 6 N -0.3687 -2.2950 0.0628 N.4 1 UNK 0.2353 7 N1 2.7186 1.3005 -0.5800 N.ar 1 UNK -0.0818 8 C 2.2770 -1.0276 0.0628 C.3 1 UNK 0.0148 9 C1 1.2306 -0.7538 1.1552 C.3 1 UNK -0.0040 10 C2 1.5762 -1.4757 -1.2301 C.3 1 UNK -0.0040 11 C3 0.2864 -1.9457 1.3307 C.3 1 UNK -0.0313 12 C4 0.6197 -2.6416 -0.9676 C.3 1 UNK -0.0313 13 C5 -1.3095 -3.3976 0.2601 C.3 1 UNK -0.0288 14 C6 3.2133 0.1397 -0.1551 C.ar 1 UNK 0.0948 15 C7 -2.0743 -3.6782 -1.0294 C.3 1 UNK 0.0217 16 C8 4.6021 0.1709 0.0365 C.ar 1 UNK 0.0447 17 C9 4.9407 1.4677 -0.3085 C.ar 1 UNK 0.1702 18 C10 -2.8489 -2.4535 -1.4973 C.3 1 UNK 0.0946 19 C11 5.6122 -0.7098 0.4505 C.ar 1 UNK -0.0464 20 C12 6.2364 1.9752 -0.2756 C.ar 1 UNK 0.0192 21 C13 6.9297 -0.2320 0.4957 C.ar 1 UNK -0.0256 22 C14 7.2335 1.0860 0.1389 C.ar 1 UNK 0.1270 23 C15 -4.0949 -0.7606 -0.3847 C.ar 1 UNK 0.1619 24 C16 -3.8527 -0.0805 0.8036 C.ar 1 UNK 0.1622 25 C17 -4.6517 -0.1029 -1.4762 C.ar 1 UNK -0.0156 26 C18 -4.1711 1.2742 0.9018 C.ar 1 UNK -0.0058 27 C19 -4.9704 1.2515 -1.3781 C.ar 1 UNK -0.0476 28 C20 -4.7301 1.9400 -0.1890 C.ar 1 UNK 0.0208 29 C21 -5.0613 3.3525 -0.0872 C.2 1 UNK 0.1602 30 C22 -4.2105 -1.3278 2.7966 C.3 1 UNK 0.0790 31 C23 -4.8012 4.1114 1.2096 C.3 1 UNK -0.0014 32 H -0.8858 -1.4771 -0.2597 H 1 UNK 0.2033 33 H1 2.9051 -1.8272 0.3960 H 1 UNK 0.0369 34 H2 0.6578 0.1075 0.8814 H 1 UNK 0.0323 35 H3 1.7426 -0.5889 2.0802 H 1 UNK 0.0323 36 H4 2.3160 -1.7844 -1.9388 H 1 UNK 0.0323 37 H5 1.0090 -0.6519 -1.6103 H 1 UNK 0.0323 38 H6 0.8481 -2.7880 1.6771 H 1 UNK 0.0815 39 H7 -0.4687 -1.6785 2.0402 H 1 UNK 0.0815 40 H8 0.1076 -2.8843 -1.8752 H 1 UNK 0.0815 41 H9 1.1909 -3.4778 -0.6222 H 1 UNK 0.0815 42 H10 -2.0029 -3.1361 1.0319 H 1 UNK 0.0815 43 H11 -0.7640 -4.2748 0.5391 H 1 UNK 0.0815 44 H12 -2.7620 -4.4799 -0.8582 H 1 UNK 0.0350 45 H13 -1.3671 -3.9382 -1.7891 H 1 UNK 0.0350 46 H14 -2.1715 -1.6424 -1.6649 H 1 UNK 0.0698 47 H15 -3.3615 -2.6753 -2.4100 H 1 UNK 0.0698 48 H16 5.3918 -1.6828 0.7146 H 1 UNK 0.0626 49 H17 6.4488 2.9496 -0.5412 H 1 UNK 0.0684 50 H18 7.6882 -0.8635 0.7973 H 1 UNK 0.0646 51 H19 -4.8283 -0.6146 -2.3548 H 1 UNK 0.0655 52 H20 -3.9931 1.7837 1.7814 H 1 UNK 0.0662 53 H21 -5.3839 1.7441 -2.1852 H 1 UNK 0.0626 54 H22 -3.6567 -1.7919 3.5858 H 1 UNK 0.0660 55 H23 -4.7944 -2.0665 2.2884 H 1 UNK 0.0660 56 H24 -4.8582 -0.5812 3.2065 H 1 UNK 0.0660 57 H25 -5.1068 5.1303 1.0940 H 1 UNK 0.0309 58 H26 -3.7569 4.0762 1.4402 H 1 UNK 0.0309 59 H27 -5.3574 3.6602 2.0046 H 1 UNK 0.0309 @BOND 1 1 22 1 2 2 7 ar 3 2 17 ar 4 3 18 1 5 3 23 1 6 4 24 1 7 4 30 1 8 5 29 2 9 6 11 1 10 6 12 1 11 6 13 1 12 7 14 ar 13 8 9 1 14 8 10 1 15 8 14 1 16 9 11 1 17 10 12 1 18 13 15 1 19 14 16 ar 20 15 18 1 21 16 17 ar 22 16 19 ar 23 17 20 ar 24 19 21 ar 25 20 22 ar 26 21 22 ar 27 23 24 ar 28 23 25 ar 29 24 26 ar 30 25 27 ar 31 26 28 ar 32 27 28 ar 33 28 29 1 34 29 31 1 35 6 32 1 36 8 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 15 44 1 48 15 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 61 31 58 1 62 31 59 1 @MOLECULE FDBD01353 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.3428 -2.5664 -0.1357 Cl 1 UNK -0.0797 2 Cl1 -0.0628 2.2894 -0.5978 Cl 1 UNK -0.0797 3 O 0.0870 -0.6903 -0.6824 O.3 1 UNK -0.4741 4 N -2.5365 0.5713 1.1200 N.pl3 1 UNK -0.2306 5 N1 -2.8372 -0.5165 -0.8693 N.2 1 UNK -0.0803 6 C -0.8011 -1.0297 0.3763 C.3 1 UNK 0.1984 7 C1 -2.0997 -0.3108 0.1866 C.2 1 UNK 0.3217 8 C2 -3.7951 1.1147 0.7039 C.3 1 UNK 0.1195 9 C3 -4.0110 0.3867 -0.6369 C.3 1 UNK 0.1673 10 C4 -0.9899 -2.5375 0.3741 C.3 1 UNK -0.0163 11 C5 1.2595 -0.0759 -0.3303 C.ar 1 UNK 0.1582 12 C6 2.3872 -0.8435 -0.0498 C.ar 1 UNK 0.0840 13 C7 1.3185 1.3137 -0.2550 C.ar 1 UNK 0.0840 14 C8 3.5814 -0.2177 0.3084 C.ar 1 UNK -0.0397 15 C9 2.5128 1.9392 0.1033 C.ar 1 UNK -0.0397 16 C10 3.6441 1.1735 0.3848 C.ar 1 UNK -0.0588 17 H -2.0633 0.8017 1.9520 H 1 UNK 0.2913 18 H1 -0.4015 -0.7329 1.3235 H 1 UNK 0.0858 19 H2 -3.7386 2.1747 0.5692 H 1 UNK 0.0765 20 H3 -4.5869 0.9757 1.4100 H 1 UNK 0.0765 21 H4 -4.9108 -0.1909 -0.5955 H 1 UNK 0.0829 22 H5 -4.0979 1.0951 -1.4341 H 1 UNK 0.0829 23 H6 -1.3895 -2.8455 -0.5695 H 1 UNK 0.0271 24 H7 -1.6670 -2.8133 1.1553 H 1 UNK 0.0271 25 H8 -0.0461 -3.0154 0.5349 H 1 UNK 0.0271 26 H9 4.4185 -0.7842 0.5169 H 1 UNK 0.0633 27 H10 2.5593 2.9686 0.1601 H 1 UNK 0.0633 28 H11 4.5276 1.6364 0.6496 H 1 UNK 0.0618 @BOND 1 1 12 1 2 2 13 1 3 3 6 1 4 3 11 1 5 4 7 1 6 4 8 1 7 5 7 2 8 5 9 1 9 6 7 1 10 6 10 1 11 8 9 1 12 11 12 ar 13 11 13 ar 14 12 14 ar 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 4 17 1 19 6 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 10 25 1 27 14 26 1 28 15 27 1 29 16 28 1 @MOLECULE FDBD01354 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9744 0.1726 0.0841 F 1 UNK -0.2055 2 O -6.0694 -0.0822 0.0241 O.3 1 UNK -0.4504 3 O1 -4.5007 -1.7457 -0.0177 O.2 1 UNK -0.2261 4 N 1.6937 0.3610 -0.0488 N.pl3 1 UNK -0.3397 5 N1 -3.9014 0.5210 0.0106 N.am 1 UNK -0.2494 6 N2 -2.4118 2.9412 0.0319 N.pl3 1 UNK -0.3565 7 C 2.4536 -0.8700 -0.0751 C.3 1 UNK 0.0344 8 C1 0.3105 0.4072 -0.0341 C.ar 1 UNK 0.0292 9 C2 3.9185 -0.5940 -0.0332 C.ar 1 UNK -0.0302 10 C3 -2.5038 0.5001 -0.0043 C.ar 1 UNK 0.0572 11 C4 -0.3728 1.6382 -0.0085 C.ar 1 UNK -0.0184 12 C5 -1.7668 1.6843 0.0062 C.ar 1 UNK 0.0479 13 C6 -0.4529 -0.7762 -0.0443 C.ar 1 UNK -0.0390 14 C7 -1.8469 -0.7302 -0.0294 C.ar 1 UNK -0.0369 15 C8 4.6304 -0.4221 -1.2203 C.ar 1 UNK -0.0544 16 C9 4.5767 -0.5072 1.1936 C.ar 1 UNK -0.0544 17 C10 6.0005 -0.1635 -1.1807 C.ar 1 UNK -0.0261 18 C11 5.9469 -0.2484 1.2331 C.ar 1 UNK -0.0261 19 C12 6.6588 -0.0766 0.0461 C.ar 1 UNK 0.1234 20 C13 -4.7841 -0.5541 0.0037 C.2 1 UNK 0.4046 21 C14 -7.1035 -1.0734 0.0192 C.3 1 UNK 0.0913 22 C15 -8.4498 -0.3817 0.0437 C.3 1 UNK -0.0305 23 H 2.1877 1.2126 -0.0409 H 1 UNK 0.1464 24 H1 -4.3155 1.4140 0.0283 H 1 UNK 0.1582 25 H2 -3.3950 2.9898 0.0425 H 1 UNK 0.1424 26 H3 -1.8780 3.7684 0.0392 H 1 UNK 0.1424 27 H4 2.2236 -1.4042 -0.9732 H 1 UNK 0.0511 28 H5 2.1912 -1.4513 0.7841 H 1 UNK 0.0511 29 H6 0.1654 2.5187 -0.0005 H 1 UNK 0.0655 30 H7 0.0258 -1.6903 -0.0631 H 1 UNK 0.0637 31 H8 -2.3922 -1.6063 -0.0369 H 1 UNK 0.0637 32 H9 4.1434 -0.4862 -2.1279 H 1 UNK 0.0622 33 H10 4.0500 -0.6344 2.0719 H 1 UNK 0.0622 34 H11 6.5272 -0.0365 -2.0590 H 1 UNK 0.0646 35 H12 6.4339 -0.1841 2.1407 H 1 UNK 0.0646 36 H13 -7.0055 -1.6982 0.8823 H 1 UNK 0.0695 37 H14 -7.0226 -1.6756 -0.8615 H 1 UNK 0.0695 38 H15 -8.5261 0.2191 0.9258 H 1 UNK 0.0262 39 H16 -9.2281 -1.1160 0.0439 H 1 UNK 0.0262 40 H17 -8.5468 0.2407 -0.8212 H 1 UNK 0.0262 @BOND 1 1 19 1 2 2 20 1 3 2 21 1 4 3 20 2 5 4 7 1 6 4 8 1 7 5 10 1 8 5 20 am 9 6 12 1 10 7 9 1 11 8 11 ar 12 8 13 ar 13 9 15 ar 14 9 16 ar 15 10 12 ar 16 10 14 ar 17 11 12 ar 18 13 14 ar 19 15 17 ar 20 16 18 ar 21 17 19 ar 22 18 19 ar 23 21 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 11 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 @MOLECULE FDBD01355 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.7308 1.3834 0.1334 S.2 1 UNK -0.0877 2 O -0.4834 -1.6051 0.3426 O.2 1 UNK -0.2865 3 N 5.0249 -0.5506 -0.1546 N.4 1 UNK 0.2359 4 N1 1.3756 0.0125 -0.0520 N.pl3 1 UNK -0.3382 5 C 3.6127 -0.8883 -0.0290 C.3 1 UNK -0.0161 6 C1 2.7549 0.3646 -0.1501 C.3 1 UNK 0.0492 7 C2 0.3356 0.9730 -0.1019 C.ar 1 UNK 0.0393 8 C3 -1.0269 0.6453 0.0133 C.ar 1 UNK 0.0570 9 C4 5.8525 -1.7559 -0.0777 C.3 1 UNK -0.0348 10 C5 5.4217 0.4039 0.8823 C.3 1 UNK -0.0348 11 C6 -1.9876 1.6591 -0.0232 C.ar 1 UNK 0.0282 12 C7 -1.5663 2.9913 -0.1756 C.ar 1 UNK -0.0359 13 C8 -1.3815 -0.7850 0.1716 C.ar 1 UNK 0.1970 14 C9 0.7385 2.2988 -0.2544 C.ar 1 UNK -0.0398 15 C10 -2.7849 -1.2578 0.1188 C.ar 1 UNK 0.0361 16 C11 -0.2132 3.3093 -0.2916 C.ar 1 UNK -0.0560 17 C12 -3.8734 -0.3822 0.0896 C.ar 1 UNK 0.0236 18 C13 5.4581 -2.7618 -1.1458 C.3 1 UNK -0.0245 19 C14 6.8752 0.8156 0.7224 C.3 1 UNK -0.0245 20 C15 -2.5295 4.1397 -0.2230 C.3 1 UNK -0.0386 21 C16 -3.0077 -2.6460 0.0988 C.ar 1 UNK -0.0498 22 C17 -5.1736 -0.9136 0.0401 C.ar 1 UNK -0.0473 23 C18 -4.3032 -3.1586 0.0479 C.ar 1 UNK -0.0610 24 C19 -5.3876 -2.2916 0.0181 C.ar 1 UNK -0.0607 25 H 5.1678 -0.1166 -1.0665 H 1 UNK 0.2034 26 H1 1.1370 -0.9367 0.0547 H 1 UNK 0.1463 27 H2 3.4420 -1.3417 0.9250 H 1 UNK 0.0830 28 H3 3.3472 -1.5680 -0.8116 H 1 UNK 0.0830 29 H4 3.0054 1.0450 0.6368 H 1 UNK 0.0514 30 H5 2.9363 0.8290 -1.0969 H 1 UNK 0.0514 31 H6 5.7285 -2.2036 0.8862 H 1 UNK 0.0812 32 H7 6.8733 -1.4768 -0.2354 H 1 UNK 0.0812 33 H8 5.2910 -0.0495 1.8426 H 1 UNK 0.0812 34 H9 4.8101 1.2771 0.7911 H 1 UNK 0.0812 35 H10 1.7410 2.5286 -0.3394 H 1 UNK 0.0636 36 H11 0.0797 4.2924 -0.4047 H 1 UNK 0.0621 37 H12 4.4383 -3.0523 -1.0029 H 1 UNK 0.0281 38 H13 6.0879 -3.6238 -1.0739 H 1 UNK 0.0281 39 H14 5.5703 -2.3177 -2.1128 H 1 UNK 0.0281 40 H15 7.5020 -0.0470 0.8110 H 1 UNK 0.0281 41 H16 7.1315 1.5224 1.4837 H 1 UNK 0.0281 42 H17 7.0158 1.2614 -0.2401 H 1 UNK 0.0281 43 H18 -3.5292 3.7710 -0.1247 H 1 UNK 0.0278 44 H19 -2.4284 4.6517 -1.1571 H 1 UNK 0.0278 45 H20 -2.3182 4.8158 0.5790 H 1 UNK 0.0278 46 H21 -2.2036 -3.2924 0.1221 H 1 UNK 0.0625 47 H22 -5.9831 -0.2738 0.0197 H 1 UNK 0.0629 48 H23 -4.4558 -4.1791 0.0324 H 1 UNK 0.0618 49 H24 -6.3486 -2.6657 -0.0202 H 1 UNK 0.0618 @BOND 1 1 11 ar 2 1 17 ar 3 2 13 2 4 3 5 1 5 3 9 1 6 3 10 1 7 4 6 1 8 4 7 1 9 5 6 1 10 7 8 ar 11 7 14 ar 12 8 11 ar 13 8 13 ar 14 9 18 1 15 10 19 1 16 11 12 ar 17 12 16 ar 18 12 20 1 19 13 15 ar 20 14 16 ar 21 15 17 ar 22 15 21 ar 23 17 22 ar 24 21 23 ar 25 22 24 ar 26 23 24 ar 27 3 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 14 35 1 38 16 36 1 39 18 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 24 49 1 @MOLECULE FDBD01356 65 68 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7410 0.1672 1.0330 O.3 1 UNK -0.3803 2 O1 2.4094 -1.0345 -1.9446 O.2 1 UNK -0.2957 3 O2 -2.8252 -0.3222 -0.5667 O.3 1 UNK -0.4506 4 O3 -0.5293 -2.4550 1.9045 O.3 1 UNK -0.3844 5 O4 1.9606 -4.4510 1.2058 O.3 1 UNK -0.3906 6 O5 -3.3396 -0.4470 1.6740 O.2 1 UNK -0.2453 7 C 3.1217 1.2311 -0.1747 C.3 1 UNK -0.0193 8 C1 2.2868 2.3553 -0.7790 C.3 1 UNK -0.0311 9 C2 3.0489 2.5709 0.5055 C.3 1 UNK -0.0277 10 C3 2.2806 0.0704 0.1980 C.3 1 UNK 0.0405 11 C4 0.7594 2.3428 -0.7250 C.3 1 UNK -0.0455 12 C5 0.2305 -0.2601 -1.2332 C.3 1 UNK 0.0856 13 C6 0.0276 1.2701 -1.6022 C.3 1 UNK -0.0248 14 C7 -0.4772 -0.8420 0.0633 C.3 1 UNK 0.1519 15 C8 1.7105 -0.4912 -1.0918 C.2 1 UNK 0.1534 16 C9 2.2387 2.6480 1.7570 C.3 1 UNK -0.0593 17 C10 4.2690 3.4274 0.5614 C.3 1 UNK -0.0593 18 C11 2.6762 -1.1210 0.9714 C.2 1 UNK -0.0696 19 C12 -0.3504 -1.1861 -2.2793 C.2 1 UNK -0.0651 20 C13 0.2761 -2.0785 0.7721 C.3 1 UNK 0.1120 21 C14 -1.8475 -1.3512 -0.4864 C.3 1 UNK 0.1567 22 C15 0.3554 1.5670 -3.0812 C.3 1 UNK -0.0611 23 C16 1.7562 -2.0754 1.2410 C.2 1 UNK -0.0167 24 C17 -1.4913 -1.7613 -1.8798 C.2 1 UNK -0.0326 25 C18 2.1877 -3.3065 2.0011 C.3 1 UNK 0.0678 26 C19 -2.3571 -2.6735 -2.6702 C.3 1 UNK -0.0402 27 C20 -3.2695 0.1761 0.6241 C.2 1 UNK 0.3352 28 C21 -3.6682 1.6066 0.4565 C.2 1 UNK 0.0294 29 C22 -4.1492 2.0582 -0.8905 C.3 1 UNK -0.0333 30 C23 -3.5284 2.3865 1.5444 C.2 1 UNK -0.0774 31 C24 -3.0213 1.9787 2.8914 C.3 1 UNK -0.0461 32 H 0.0974 0.4998 1.3898 H 1 UNK 0.2105 33 H1 -1.4643 -2.4673 1.6465 H 1 UNK 0.2103 34 H2 2.2373 -5.2431 1.6926 H 1 UNK 0.2098 35 H3 3.9687 0.6168 -0.3986 H 1 UNK 0.0319 36 H4 2.2467 2.8098 -1.7468 H 1 UNK 0.0309 37 H5 1.6917 0.5745 0.9355 H 1 UNK 0.0423 38 H6 0.4169 3.3063 -1.0401 H 1 UNK 0.0271 39 H7 0.5182 2.0881 0.2859 H 1 UNK 0.0271 40 H8 -1.0147 1.3828 -1.3881 H 1 UNK 0.0312 41 H9 1.3789 2.0179 1.6646 H 1 UNK 0.0235 42 H10 1.9249 3.6584 1.9171 H 1 UNK 0.0235 43 H11 2.8316 2.3230 2.5863 H 1 UNK 0.0235 44 H12 4.8114 3.3358 -0.3563 H 1 UNK 0.0235 45 H13 4.8887 3.1127 1.3749 H 1 UNK 0.0235 46 H14 3.9820 4.4480 0.7057 H 1 UNK 0.0235 47 H15 3.6473 -1.2260 1.3044 H 1 UNK 0.0580 48 H16 0.0850 -1.3556 -3.1995 H 1 UNK 0.0583 49 H17 0.3711 -2.7351 -0.0674 H 1 UNK 0.0672 50 H18 -2.2673 -2.1122 0.1378 H 1 UNK 0.0813 51 H19 1.4052 1.4415 -3.2460 H 1 UNK 0.0233 52 H20 0.0757 2.5733 -3.3134 H 1 UNK 0.0233 53 H21 -0.1875 0.8920 -3.7093 H 1 UNK 0.0233 54 H22 3.2294 -3.2350 2.2350 H 1 UNK 0.0605 55 H23 1.6245 -3.3831 2.9076 H 1 UNK 0.0605 56 H24 -1.9196 -2.8351 -3.6332 H 1 UNK 0.0276 57 H25 -3.3254 -2.2335 -2.7877 H 1 UNK 0.0276 58 H26 -2.4500 -3.6089 -2.1591 H 1 UNK 0.0276 59 H27 -4.1595 1.2260 -1.5630 H 1 UNK 0.0280 60 H28 -3.4930 2.8141 -1.2686 H 1 UNK 0.0280 61 H29 -5.1382 2.4567 -0.8009 H 1 UNK 0.0280 62 H30 -3.8014 3.3760 1.4375 H 1 UNK 0.0574 63 H31 -2.7721 0.9382 2.8787 H 1 UNK 0.0272 64 H32 -3.7789 2.1551 3.6261 H 1 UNK 0.0272 65 H33 -2.1502 2.5512 3.1329 H 1 UNK 0.0272 @BOND 1 1 14 1 2 2 15 2 3 3 21 1 4 3 27 1 5 4 20 1 6 5 25 1 7 6 27 2 8 7 8 1 9 7 9 1 10 7 10 1 11 8 9 1 12 8 11 1 13 9 16 1 14 9 17 1 15 10 15 1 16 10 18 1 17 11 13 1 18 12 13 1 19 12 14 1 20 12 15 1 21 12 19 1 22 13 22 1 23 14 20 1 24 14 21 1 25 18 23 2 26 19 24 2 27 20 23 1 28 21 24 1 29 23 25 1 30 24 26 1 31 27 28 1 32 28 29 1 33 28 30 2 34 30 31 1 35 1 32 1 36 4 33 1 37 5 34 1 38 7 35 1 39 8 36 1 40 10 37 1 41 11 38 1 42 11 39 1 43 13 40 1 44 16 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 22 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 26 58 1 62 29 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 31 65 1 @MOLECULE FDBD01357 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1506 2.1234 -0.0003 F 1 UNK -0.2047 2 O -1.6677 -2.0089 0.0008 O.2 1 UNK -0.3324 3 O1 5.6122 1.7329 0.0023 O.co2 1 UNK -0.5446 4 O2 3.6201 2.8275 -0.0007 O.co2 1 UNK -0.5446 5 N -0.5502 -0.0677 -0.0020 N.ar 1 UNK -0.1870 6 N1 -0.3073 -2.3425 0.0005 N.ar 1 UNK -0.0557 7 C 1.7129 -0.9906 -0.0010 C.ar 1 UNK 0.0231 8 C1 0.2853 -1.1455 -0.0007 C.ar 1 UNK 0.2024 9 C2 -3.0395 -0.0825 -0.0008 C.ar 1 UNK 0.0745 10 C3 -1.7221 -0.6512 -0.0011 C.ar 1 UNK 0.2615 11 C4 2.2765 0.2854 -0.0010 C.ar 1 UNK -0.0421 12 C5 3.6633 0.4354 -0.0001 C.ar 1 UNK -0.0020 13 C6 2.5362 -2.1166 -0.0001 C.ar 1 UNK -0.0509 14 C7 4.4865 -0.6906 0.0008 C.ar 1 UNK -0.0529 15 C8 3.9229 -1.9666 0.0007 C.ar 1 UNK -0.0605 16 C9 -3.2134 1.3056 -0.0007 C.ar 1 UNK 0.1357 17 C10 -4.1629 -0.9160 0.0003 C.ar 1 UNK -0.0466 18 C11 -4.4959 1.8537 0.0005 C.ar 1 UNK -0.0257 19 C12 -5.4456 -0.3679 0.0012 C.ar 1 UNK -0.0609 20 C13 -5.6121 1.0170 0.0015 C.ar 1 UNK -0.0590 21 C14 4.2513 1.7656 0.0000 C.2 1 UNK 0.0717 22 H 1.6674 1.1185 -0.0017 H 1 UNK 0.0631 23 H1 2.1193 -3.0606 -0.0000 H 1 UNK 0.0625 24 H2 5.5125 -0.5797 0.0015 H 1 UNK 0.0624 25 H3 4.5320 -2.7997 0.0012 H 1 UNK 0.0618 26 H4 -4.0422 -1.9409 0.0004 H 1 UNK 0.0626 27 H5 -4.6191 2.8783 0.0006 H 1 UNK 0.0646 28 H6 -6.2713 -0.9869 0.0016 H 1 UNK 0.0618 29 H7 -6.5610 1.4226 0.0025 H 1 UNK 0.0618 @BOND 1 1 16 1 2 2 6 ar 3 2 10 ar 4 3 21 ar 5 4 21 ar 6 5 8 ar 7 5 10 ar 8 6 8 ar 9 7 8 1 10 7 11 ar 11 7 13 ar 12 9 10 1 13 9 16 ar 14 9 17 ar 15 11 12 ar 16 12 14 ar 17 12 21 1 18 13 15 ar 19 14 15 ar 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 19 20 ar 24 11 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 17 26 1 29 18 27 1 30 19 28 1 31 20 29 1 @MOLECULE FDBD01358 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2243 -3.0475 -1.1233 O.3 1 UNK -0.3819 2 O1 6.6525 -0.1732 2.1517 O.3 1 UNK -0.5014 3 O2 5.7130 3.6829 -0.8018 O.2 1 UNK -0.2148 4 N -0.3292 -1.7246 -0.9626 N.4 1 UNK 0.2317 5 N1 5.6468 1.6484 0.2743 N.ar 1 UNK -0.1414 6 C -1.5695 -1.4260 -0.2628 C.3 1 UNK -0.0144 7 C1 -1.7478 0.0789 0.0277 C.3 1 UNK 0.0161 8 C2 -2.8147 -1.8626 -1.0614 C.3 1 UNK 0.0161 9 C3 -3.2401 0.1775 0.1037 C.ar 1 UNK -0.0384 10 C4 -3.8455 -0.9239 -0.5140 C.ar 1 UNK -0.0384 11 C5 -4.0006 1.2002 0.6447 C.ar 1 UNK -0.0547 12 C6 -5.2234 -1.0249 -0.6029 C.ar 1 UNK -0.0547 13 C7 0.8258 -1.2957 -0.1847 C.3 1 UNK -0.0025 14 C8 -5.3917 1.1005 0.5705 C.ar 1 UNK -0.0442 15 C9 -5.9986 -0.0039 -0.0486 C.ar 1 UNK -0.0442 16 C10 2.1316 -1.6392 -0.9120 C.3 1 UNK 0.1204 17 C11 -6.2226 2.1956 1.1572 C.3 1 UNK -0.0303 18 C12 -7.4874 -0.1054 -0.1329 C.3 1 UNK -0.0303 19 C13 3.3412 -1.1998 -0.1165 C.ar 1 UNK -0.0004 20 C14 3.9257 0.0448 -0.3088 C.ar 1 UNK 0.0555 21 C15 -6.5260 3.2957 0.1453 C.3 1 UNK -0.0613 22 C16 -8.0854 -0.8316 1.0678 C.3 1 UNK -0.0613 23 C17 3.8454 -2.0958 0.8165 C.ar 1 UNK -0.0515 24 C18 5.0440 0.3907 0.4586 C.ar 1 UNK 0.2516 25 C19 4.9606 -1.7433 1.5779 C.ar 1 UNK -0.0132 26 C20 3.4135 1.0042 -1.2842 C.ar 1 UNK -0.0382 27 C21 5.5637 -0.4985 1.4010 C.ar 1 UNK 0.1888 28 C22 4.0023 2.1949 -1.4433 C.ar 1 UNK 0.0535 29 C23 5.1923 2.5817 -0.6369 C.ar 1 UNK 0.4070 30 H 1.4560 -3.3493 -1.6328 H 1 UNK 0.2105 31 H1 7.0657 0.6605 2.0411 H 1 UNK 0.2924 32 H2 -0.3267 -1.2382 -1.8592 H 1 UNK 0.2017 33 H3 -0.2700 -2.7332 -1.1029 H 1 UNK 0.2017 34 H4 6.4325 1.8748 0.8226 H 1 UNK 0.4476 35 H5 -1.4900 -1.9756 0.6518 H 1 UNK 0.0857 36 H6 -1.3535 0.6817 -0.7635 H 1 UNK 0.0368 37 H7 -1.2368 0.4240 0.9022 H 1 UNK 0.0368 38 H8 -3.0691 -2.8834 -0.8663 H 1 UNK 0.0368 39 H9 -2.6964 -1.8185 -2.1239 H 1 UNK 0.0368 40 H10 -3.5513 2.0149 1.0911 H 1 UNK 0.0623 41 H11 -5.6662 -1.8335 -1.0667 H 1 UNK 0.0623 42 H12 0.8125 -1.7899 0.7642 H 1 UNK 0.0843 43 H13 0.7756 -0.2350 -0.0535 H 1 UNK 0.0843 44 H14 2.1173 -1.1203 -1.8477 H 1 UNK 0.0698 45 H15 -5.6943 2.6238 1.9833 H 1 UNK 0.0311 46 H16 -7.1538 1.7700 1.4680 H 1 UNK 0.0311 47 H17 -7.7463 -0.6402 -1.0228 H 1 UNK 0.0311 48 H18 -7.8837 0.8884 -0.1459 H 1 UNK 0.0311 49 H19 -5.6100 3.7402 -0.1837 H 1 UNK 0.0233 50 H20 -7.1403 4.0423 0.6036 H 1 UNK 0.0233 51 H21 -7.0405 2.8763 -0.6939 H 1 UNK 0.0233 52 H22 -7.7053 -1.8311 1.1057 H 1 UNK 0.0233 53 H23 -9.1509 -0.8586 0.9739 H 1 UNK 0.0233 54 H24 -7.8195 -0.3146 1.9661 H 1 UNK 0.0233 55 H25 3.3983 -3.0168 0.9462 H 1 UNK 0.0622 56 H26 5.3396 -2.4051 2.2732 H 1 UNK 0.0656 57 H27 2.5895 0.7611 -1.8560 H 1 UNK 0.0629 58 H28 3.6244 2.8578 -2.1382 H 1 UNK 0.0720 @BOND 1 1 16 1 2 2 27 1 3 3 29 2 4 4 6 1 5 4 13 1 6 5 24 ar 7 5 29 ar 8 6 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 9 10 ar 13 9 11 ar 14 10 12 ar 15 11 14 ar 16 12 15 ar 17 13 16 1 18 14 15 ar 19 14 17 1 20 15 18 1 21 16 19 1 22 17 21 1 23 18 22 1 24 19 20 ar 25 19 23 ar 26 20 24 ar 27 20 26 ar 28 23 25 ar 29 24 27 ar 30 25 27 ar 31 26 28 ar 32 28 29 ar 33 1 30 1 34 2 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 11 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 22 54 1 58 23 55 1 59 25 56 1 60 26 57 1 61 28 58 1 @MOLECULE FDBD01359 100 108 0 0 0 SMALL USER_CHARGES @ATOM 1 O 11.8218 -3.9021 -1.4119 O.3 1 UNK -0.4521 2 O1 12.8304 -1.8806 3.6347 O.3 1 UNK -0.4253 3 O2 10.3439 -4.5856 0.4364 O.3 1 UNK -0.4522 4 O3 12.0595 -0.6064 5.2830 O.2 1 UNK -0.2507 5 C 13.4369 -1.9724 1.2935 C.ar 1 UNK 0.0261 6 C1 13.2349 -2.4723 0.0019 C.ar 1 UNK 0.0568 7 C2 12.1670 -3.3435 -0.2025 C.ar 1 UNK 0.1756 8 C3 12.5995 -2.3711 2.3487 C.ar 1 UNK 0.1431 9 C4 11.3443 -3.7254 0.8289 C.ar 1 UNK 0.1731 10 C5 11.5414 -3.2648 2.1297 C.ar 1 UNK 0.0376 11 C6 10.6605 -4.6808 -0.9871 C.3 1 UNK 0.2333 12 C7 10.6337 -3.7288 3.2652 C.3 1 UNK -0.0326 13 C8 11.9232 -1.0421 4.1519 C.2 1 UNK 0.3092 14 C9 10.7391 -0.6389 3.3146 C.3 1 UNK 0.0336 15 C10 14.5874 -0.9949 1.5573 C.3 1 UNK 0.0828 16 C11 14.1575 -2.0812 -1.1420 C.3 1 UNK 0.0472 17 N 15.5242 -1.8303 -0.6399 N.4 1 UNK 0.2763 18 C12 15.5854 -0.7687 0.3906 C.3 1 UNK 0.0472 19 C13 17.0117 -0.6589 0.9693 C.3 1 UNK 0.0543 20 C14 16.0608 -3.1197 -0.1588 C.3 1 UNK 0.1273 21 C15 17.4556 -2.9817 0.4855 C.3 1 UNK 0.0542 22 N1 17.4084 -1.9555 1.5397 N.4 1 UNK 0.2509 23 C16 10.7495 4.5739 -1.3951 C.ar 1 UNK -0.0127 24 C17 11.7942 5.0108 -2.2132 C.ar 1 UNK 0.1587 25 C18 13.0237 4.3469 -2.1944 C.ar 1 UNK 0.1618 26 C19 13.1912 3.2424 -1.3538 C.ar 1 UNK -0.0067 27 C20 12.1482 2.7969 -0.5368 C.ar 1 UNK 0.0219 28 C21 10.9233 3.4726 -0.5533 C.ar 1 UNK -0.0293 29 C22 9.7605 3.0328 0.3338 C.3 1 UNK 0.0133 30 C23 12.3704 1.5754 0.3586 C.3 1 UNK 0.1215 31 N2 11.3309 1.4809 1.3991 N.4 1 UNK 0.2435 32 C24 9.9755 1.5943 0.8393 C.3 1 UNK -0.0282 33 O4 11.6085 6.1080 -3.0462 O.3 1 UNK -0.5033 34 O5 14.0644 4.7930 -3.0119 O.3 1 UNK -0.4914 35 C25 15.2847 4.0488 -2.9012 C.3 1 UNK 0.0790 36 C26 13.5391 -0.9763 -2.0314 C.3 1 UNK 0.1396 37 O6 13.4178 0.2864 -1.3612 O.3 1 UNK -0.4542 38 S 14.0383 0.5359 2.3956 S.3 1 UNK -0.1398 39 C27 13.7411 1.7338 1.0533 C.3 1 UNK 0.0552 40 C28 12.3758 0.3562 -0.5241 C.2 1 UNK 0.3650 41 C29 18.6824 -1.8583 2.2689 C.3 1 UNK -0.0417 42 O7 11.4902 -0.4822 -0.4611 O.2 1 UNK -0.2436 43 O8 16.1059 -4.0797 -1.2191 O.3 1 UNK -0.3477 44 C30 18.6707 -1.1864 -0.8778 C.ar 1 UNK -0.0291 45 C31 18.9979 1.5386 -1.4416 C.ar 1 UNK 0.1646 46 C32 18.1439 1.1319 -0.4131 C.ar 1 UNK 0.1678 47 C33 19.5143 -0.7788 -1.9134 C.ar 1 UNK -0.0513 48 C34 19.6716 0.5784 -2.2044 C.ar 1 UNK -0.0049 49 C35 20.5790 0.9882 -3.3605 C.3 1 UNK -0.0361 50 O9 19.1644 2.8973 -1.7011 O.3 1 UNK -0.4912 51 O10 17.4616 2.0835 0.3374 O.3 1 UNK -0.5030 52 C36 20.5226 3.3154 -1.5285 C.3 1 UNK 0.0790 53 C37 17.9721 -0.2277 -0.1386 C.ar 1 UNK 0.0540 54 C38 18.5351 -2.6786 -0.5779 C.3 1 UNK 0.0239 55 H 10.8468 -5.7088 -1.2183 H 1 UNK 0.1166 56 H1 9.8194 -4.2752 -1.5096 H 1 UNK 0.1166 57 H2 10.9430 -3.2680 4.1800 H 1 UNK 0.0280 58 H3 10.6987 -4.7924 3.3618 H 1 UNK 0.0280 59 H4 9.6230 -3.4513 3.0499 H 1 UNK 0.0280 60 H5 10.7957 -1.1211 2.3611 H 1 UNK 0.0342 61 H6 10.7434 0.4224 3.1784 H 1 UNK 0.0342 62 H7 9.8364 -0.9314 3.8091 H 1 UNK 0.0342 63 H8 15.2032 -1.5154 2.2607 H 1 UNK 0.0520 64 H9 14.2640 -2.9023 -1.8197 H 1 UNK 0.0940 65 H10 16.1028 -1.4681 -1.3978 H 1 UNK 0.2078 66 H11 15.3102 0.1395 -0.1038 H 1 UNK 0.0927 67 H12 17.0404 0.0743 1.7481 H 1 UNK 0.0963 68 H13 15.3900 -3.4613 0.6016 H 1 UNK 0.1244 69 H14 17.7307 -3.9122 0.9365 H 1 UNK 0.0938 70 H15 16.7038 -2.2362 2.2217 H 1 UNK 0.2045 71 H16 9.8436 5.0678 -1.4127 H 1 UNK 0.0658 72 H17 14.0975 2.7491 -1.3363 H 1 UNK 0.0660 73 H18 8.8526 3.0747 -0.2308 H 1 UNK 0.0365 74 H19 9.7038 3.6889 1.1771 H 1 UNK 0.0365 75 H20 11.4719 2.2326 2.0740 H 1 UNK 0.2029 76 H21 11.4122 0.5657 1.8419 H 1 UNK 0.2029 77 H22 9.8647 0.9079 0.0259 H 1 UNK 0.0817 78 H23 9.2524 1.3644 1.5938 H 1 UNK 0.0817 79 H24 10.7839 6.5527 -3.0584 H 1 UNK 0.2923 80 H25 16.0168 4.4640 -3.5619 H 1 UNK 0.0660 81 H26 15.1048 3.0275 -3.1648 H 1 UNK 0.0660 82 H27 15.6433 4.0994 -1.8943 H 1 UNK 0.0660 83 H28 12.5645 -1.2931 -2.3390 H 1 UNK 0.0759 84 H29 14.1962 -0.8329 -2.8636 H 1 UNK 0.0759 85 H30 13.7974 2.7200 1.4645 H 1 UNK 0.0445 86 H31 14.4874 1.5535 0.3080 H 1 UNK 0.0445 87 H32 19.4586 -1.5649 1.5933 H 1 UNK 0.0778 88 H33 18.9222 -2.8095 2.6963 H 1 UNK 0.0778 89 H34 18.5930 -1.1298 3.0475 H 1 UNK 0.0778 90 H35 16.7138 -3.7710 -1.9091 H 1 UNK 0.2156 91 H36 20.0246 -1.4845 -2.4671 H 1 UNK 0.0624 92 H37 20.5877 2.0547 -3.4464 H 1 UNK 0.0279 93 H38 20.2130 0.5601 -4.2702 H 1 UNK 0.0279 94 H39 21.5727 0.6372 -3.1757 H 1 UNK 0.0279 95 H40 17.5763 2.9952 0.1539 H 1 UNK 0.2923 96 H41 20.6030 4.3617 -1.7376 H 1 UNK 0.0660 97 H42 21.1521 2.7683 -2.1988 H 1 UNK 0.0660 98 H43 20.8279 3.1287 -0.5201 H 1 UNK 0.0660 99 H44 18.2751 -3.1867 -1.4830 H 1 UNK 0.0371 100 H45 19.4733 -3.0148 -0.1885 H 1 UNK 0.0371 @BOND 1 7 1 1 2 1 11 1 3 8 2 1 4 2 13 1 5 9 3 1 6 3 11 1 7 13 4 2 8 5 6 ar 9 5 8 ar 10 6 7 ar 11 7 9 ar 12 8 10 ar 13 10 9 ar 14 10 12 1 15 13 14 1 16 15 5 1 17 18 15 1 18 15 38 1 19 16 6 1 20 17 16 1 21 16 36 1 22 17 20 1 23 18 17 1 24 19 18 1 25 19 22 1 26 53 19 1 27 21 20 1 28 20 43 1 29 22 21 1 30 21 54 1 31 22 41 1 32 23 24 ar 33 28 23 ar 34 25 24 ar 35 24 33 1 36 26 25 ar 37 25 34 1 38 27 26 ar 39 27 28 ar 40 28 29 1 41 32 29 1 42 30 27 1 43 30 31 1 44 39 30 1 45 30 40 1 46 31 32 1 47 34 35 1 48 36 37 1 49 37 40 1 50 38 39 1 51 40 42 2 52 47 44 ar 53 45 46 ar 54 48 45 ar 55 45 50 1 56 46 51 1 57 46 53 ar 58 47 48 ar 59 48 49 1 60 50 52 1 61 53 44 ar 62 54 44 1 63 11 55 1 64 11 56 1 65 12 57 1 66 12 58 1 67 12 59 1 68 14 60 1 69 14 61 1 70 14 62 1 71 15 63 1 72 16 64 1 73 17 65 1 74 18 66 1 75 19 67 1 76 20 68 1 77 21 69 1 78 22 70 1 79 23 71 1 80 26 72 1 81 29 73 1 82 29 74 1 83 31 75 1 84 31 76 1 85 32 77 1 86 32 78 1 87 33 79 1 88 35 80 1 89 35 81 1 90 35 82 1 91 36 83 1 92 36 84 1 93 39 85 1 94 39 86 1 95 41 87 1 96 41 88 1 97 41 89 1 98 43 90 1 99 47 91 1 100 49 92 1 101 49 93 1 102 49 94 1 103 51 95 1 104 52 96 1 105 52 97 1 106 52 98 1 107 54 99 1 108 54 100 1 @MOLECULE FDBD01360 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 I -0.5450 6.2240 0.6377 I 1 UNK -0.0437 2 F 3.3798 1.2602 0.5780 F 1 UNK -0.2005 3 F1 5.0808 -0.5052 1.7662 F 1 UNK -0.2024 4 F2 0.5137 2.2659 -2.8514 F 1 UNK -0.2035 5 O -3.2588 -3.2492 0.9803 O.3 1 UNK -0.3799 6 O1 0.8962 -2.6351 -2.4053 O.2 1 UNK -0.2699 7 N -0.4317 -2.6471 -0.5252 N.am 1 UNK -0.2915 8 N1 -4.1934 -1.0680 -0.3854 N.4 1 UNK 0.2313 9 N2 1.2103 0.3984 -0.9077 N.pl3 1 UNK -0.3094 10 C -2.2908 -2.4433 0.3028 C.3 1 UNK 0.1392 11 C1 -2.8392 -1.0204 0.1804 C.3 1 UNK 0.0098 12 C2 -0.8598 -2.4906 0.8521 C.3 1 UNK 0.0507 13 C3 -1.7509 -2.9952 -1.0214 C.3 1 UNK 0.0507 14 C4 -2.8473 -0.3605 1.5663 C.3 1 UNK -0.0067 15 C5 -3.4770 1.0280 1.5168 C.3 1 UNK -0.0431 16 C6 -4.7771 0.2691 -0.5010 C.3 1 UNK -0.0333 17 C7 -4.8486 0.9690 0.8537 C.3 1 UNK -0.0124 18 C8 0.7394 -2.4328 -1.2036 C.2 1 UNK 0.2487 19 C9 1.8753 -1.9006 -0.4274 C.ar 1 UNK 0.0610 20 C10 2.0839 -0.5286 -0.2969 C.ar 1 UNK 0.0822 21 C11 2.7469 -2.8022 0.1815 C.ar 1 UNK -0.0449 22 C12 3.1674 -0.0568 0.4443 C.ar 1 UNK 0.1801 23 C13 3.8302 -2.3304 0.9226 C.ar 1 UNK -0.0228 24 C14 4.0404 -0.9578 1.0542 C.ar 1 UNK 0.1603 25 C15 0.8167 1.7044 -0.5633 C.ar 1 UNK 0.0671 26 C16 0.4722 2.6210 -1.5594 C.ar 1 UNK 0.1454 27 C17 0.7692 2.0889 0.7785 C.ar 1 UNK -0.0368 28 C18 0.0823 3.9154 -1.2154 C.ar 1 UNK -0.0115 29 C19 0.3791 3.3831 1.1226 C.ar 1 UNK -0.0467 30 C20 0.0358 4.2965 0.1257 C.ar 1 UNK 0.0162 31 H -3.5299 -2.8079 1.8004 H 1 UNK 0.2106 32 H1 -4.7854 -1.6362 0.2205 H 1 UNK 0.2017 33 H2 -4.1342 -1.4718 -1.3202 H 1 UNK 0.2017 34 H3 0.7959 0.0654 -1.7363 H 1 UNK 0.1523 35 H4 -2.2193 -0.4401 -0.4706 H 1 UNK 0.0880 36 H5 -0.5298 -1.5900 1.3264 H 1 UNK 0.0495 37 H6 -0.5659 -3.1723 1.6227 H 1 UNK 0.0495 38 H7 -1.9132 -4.0420 -1.1723 H 1 UNK 0.0495 39 H8 -2.1117 -2.6578 -1.9705 H 1 UNK 0.0495 40 H9 -1.8400 -0.2739 1.9167 H 1 UNK 0.0321 41 H10 -3.4274 -0.9705 2.2268 H 1 UNK 0.0321 42 H11 -2.8427 1.6825 0.9562 H 1 UNK 0.0269 43 H12 -3.5913 1.3920 2.5165 H 1 UNK 0.0269 44 H13 -5.7661 0.1831 -0.9002 H 1 UNK 0.0814 45 H14 -4.1542 0.8520 -1.1468 H 1 UNK 0.0814 46 H15 -5.2114 1.9657 0.7129 H 1 UNK 0.0317 47 H16 -5.5078 0.4136 1.4876 H 1 UNK 0.0317 48 H17 2.5908 -3.8177 0.0840 H 1 UNK 0.0627 49 H18 4.4763 -2.9969 1.3736 H 1 UNK 0.0647 50 H19 1.0232 1.4141 1.5169 H 1 UNK 0.0637 51 H20 -0.1717 4.5910 -1.9530 H 1 UNK 0.0657 52 H21 0.3444 3.6649 2.1148 H 1 UNK 0.0628 @BOND 1 1 30 1 2 2 22 1 3 3 24 1 4 4 26 1 5 5 10 1 6 6 18 2 7 7 12 1 8 7 13 1 9 7 18 am 10 8 11 1 11 8 16 1 12 9 20 1 13 9 25 1 14 10 11 1 15 10 12 1 16 10 13 1 17 11 14 1 18 14 15 1 19 15 17 1 20 16 17 1 21 18 19 1 22 19 20 ar 23 19 21 ar 24 20 22 ar 25 21 23 ar 26 22 24 ar 27 23 24 ar 28 25 26 ar 29 25 27 ar 30 26 28 ar 31 27 29 ar 32 28 30 ar 33 29 30 ar 34 5 31 1 35 8 32 1 36 8 33 1 37 9 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 21 48 1 52 23 49 1 53 27 50 1 54 28 51 1 55 29 52 1 @MOLECULE FDBD01361 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 Ag 0.1018 3.4040 0.0214 Ag 1 UNK 0.0000 2 S 3.4443 0.2026 -0.3718 S.O2 1 UNK 0.0000 3 O 2.2982 0.4639 -1.2221 O.2 1 UNK 0.0000 4 O1 3.7508 -0.0188 1.0290 O.2 1 UNK 0.0000 5 N 2.9691 1.7204 0.2595 N.pl3 1 UNK 0.0000 6 N1 0.8857 -5.1143 0.1385 N.pl3 1 UNK 0.0000 7 N2 3.3219 4.0043 0.5524 N.ar 1 UNK 0.0000 8 N3 4.8610 2.7320 -0.6749 N.ar 1 UNK 0.0000 9 C 2.6634 -1.3836 -0.2083 C.ar 1 UNK 0.0000 10 C1 1.4805 -1.5324 0.5235 C.ar 1 UNK 0.0000 11 C2 3.2437 -2.4968 -0.8220 C.ar 1 UNK 0.0000 12 C3 1.4641 -3.8999 0.0258 C.ar 1 UNK 0.0000 13 C4 0.8812 -2.7889 0.6407 C.ar 1 UNK 0.0000 14 C5 2.6455 -3.7540 -0.7057 C.ar 1 UNK 0.0000 15 C6 3.7219 2.8208 0.0433 C.ar 1 UNK 0.0000 16 C7 4.0505 5.1219 0.3555 C.ar 1 UNK 0.0000 17 C8 5.6230 3.8218 -0.8984 C.ar 1 UNK 0.0000 18 C9 5.2335 5.0595 -0.3832 C.ar 1 UNK 0.0000 19 H 2.1396 1.7922 0.7849 H 1 UNK 0.0000 20 H1 0.0532 -5.2171 0.6539 H 1 UNK 0.0000 21 H2 1.2963 -5.8972 -0.2947 H 1 UNK 0.0000 22 H3 1.0496 -0.7121 0.9778 H 1 UNK 0.0000 23 H4 4.1163 -2.3900 -1.3625 H 1 UNK 0.0000 24 H5 0.0086 -2.8964 1.1811 H 1 UNK 0.0000 25 H6 3.0761 -4.5746 -1.1599 H 1 UNK 0.0000 26 H7 3.7342 6.0215 0.7501 H 1 UNK 0.0000 27 H8 6.4921 3.7411 -1.4490 H 1 UNK 0.0000 28 H9 5.8039 5.9044 -0.5439 H 1 UNK 0.0000 @BOND 1 2 3 2 2 2 4 2 3 2 5 1 4 9 2 1 5 5 15 1 6 12 6 1 7 15 7 ar 8 7 16 ar 9 15 8 ar 10 8 17 ar 11 10 9 ar 12 9 11 ar 13 13 10 ar 14 11 14 ar 15 12 13 ar 16 12 14 ar 17 16 18 ar 18 17 18 ar 19 5 19 1 20 6 20 1 21 6 21 1 22 10 22 1 23 11 23 1 24 13 24 1 25 14 25 1 26 16 26 1 27 17 27 1 28 18 28 1 @MOLECULE FDBD01362 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8216 -1.6197 1.4288 O.2 1 UNK -0.2742 2 O1 -3.2075 1.0433 -1.4967 O.2 1 UNK -0.2752 3 N -2.2771 -0.5129 -0.0238 N.am 1 UNK -0.2445 4 C -0.2661 0.5763 0.5291 C.3 1 UNK 0.0778 5 C1 -0.9948 1.3518 -0.5906 C.3 1 UNK 0.0423 6 C2 -1.1244 -0.6708 0.7160 C.2 1 UNK 0.2323 7 C3 1.1585 0.2137 0.1118 C.ar 1 UNK -0.0322 8 C4 -0.3765 1.3633 1.8509 C.3 1 UNK -0.0467 9 C5 -2.3067 0.6414 -0.7729 C.2 1 UNK 0.2229 10 C6 1.3915 -0.9406 -0.6329 C.ar 1 UNK -0.0576 11 C7 2.2203 1.0385 0.4774 C.ar 1 UNK -0.0576 12 C8 -3.3649 -1.4723 -0.0317 C.3 1 UNK 0.0108 13 C9 2.6920 -1.2718 -1.0135 C.ar 1 UNK -0.0615 14 C10 3.5208 0.7075 0.0968 C.ar 1 UNK -0.0615 15 C11 3.7565 -0.4477 -0.6487 C.ar 1 UNK -0.0617 16 H -0.4255 1.3265 -1.4962 H 1 UNK 0.0372 17 H1 -1.1301 2.3831 -0.3398 H 1 UNK 0.0372 18 H2 -1.4057 1.5698 2.0581 H 1 UNK 0.0243 19 H3 0.1615 2.2841 1.7638 H 1 UNK 0.0243 20 H4 0.0381 0.7820 2.6478 H 1 UNK 0.0243 21 H5 0.6032 -1.5496 -0.9025 H 1 UNK 0.0621 22 H6 2.0449 1.8929 1.0289 H 1 UNK 0.0621 23 H7 -3.1268 -2.2868 0.6200 H 1 UNK 0.0433 24 H8 -3.5080 -1.8411 -1.0259 H 1 UNK 0.0433 25 H9 -4.2623 -0.9967 0.3049 H 1 UNK 0.0433 26 H10 2.8665 -2.1265 -1.5649 H 1 UNK 0.0618 27 H11 4.3085 1.3172 0.3667 H 1 UNK 0.0618 28 H12 4.7186 -0.6926 -0.9304 H 1 UNK 0.0618 @BOND 1 1 6 2 2 2 9 2 3 3 6 am 4 3 9 am 5 3 12 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 7 10 ar 12 7 11 ar 13 10 13 ar 14 11 14 ar 15 13 15 ar 16 14 15 ar 17 5 16 1 18 5 17 1 19 8 18 1 20 8 19 1 21 8 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBD01363 22 18 0 0 0 SMALL USER_CHARGES @ATOM 1 Ga 5.1817 -1.4871 0.0007 Ga 1 UNK 0.0000 2 O 1.5075 0.5967 0.0006 O.2 1 UNK 0.0000 3 O1 -0.7205 1.1489 0.0010 O.2 1 UNK 0.0000 4 O2 5.6476 3.7141 -0.0022 O.2 1 UNK 0.0000 5 O3 3.6026 4.7557 0.0024 O.2 1 UNK 0.0000 6 O4 0.7226 5.6063 0.0018 O.2 1 UNK 0.0000 7 O5 -1.0422 4.1385 -0.0006 O.2 1 UNK 0.0000 8 O6 -0.0568 -0.9443 -0.0007 O.2 1 UNK 0.0000 9 O7 3.7758 2.5659 0.0004 O.2 1 UNK 0.0000 10 O8 1.0370 3.4332 -0.0039 O.2 1 UNK 0.0000 11 N 0.2343 0.2301 0.0003 N.4 1 UNK 0.0000 12 N1 4.3244 3.6443 0.0002 N.4 1 UNK 0.0000 13 N2 0.2637 4.3630 -0.0010 N.4 1 UNK 0.0000 14 H 6.6507 -1.4871 0.0007 H 1 UNK 0.0000 15 H1 4.4472 -2.7528 0.1288 H 1 UNK 0.0000 16 H2 4.4472 -0.2214 -0.1274 H 1 UNK 0.0000 17 H3 1.7332 1.5061 0.0014 H 1 UNK 0.0000 18 H4 -0.4954 2.0585 0.0018 H 1 UNK 0.0000 19 H5 6.0727 4.5491 -0.0024 H 1 UNK 0.0000 20 H6 4.0280 5.5906 0.0022 H 1 UNK 0.0000 21 H7 0.1236 6.3268 0.0040 H 1 UNK 0.0000 22 H8 -1.6414 4.8589 0.0016 H 1 UNK 0.0000 @BOND 1 2 11 1 2 11 3 1 3 4 12 1 4 12 5 1 5 6 13 1 6 13 7 1 7 11 8 2 8 12 9 2 9 13 10 2 10 1 14 1 11 1 15 1 12 1 16 1 13 2 17 1 14 3 18 1 15 4 19 1 16 5 20 1 17 6 21 1 18 7 22 1 @MOLECULE FDBD01364 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.9109 1.6404 0.2082 S.3 1 UNK -0.0509 2 O 5.8451 -0.5279 0.9326 O.co2 1 UNK -0.5492 3 O1 4.0582 -1.8972 1.2900 O.co2 1 UNK -0.5492 4 O2 -4.3890 1.4640 1.7606 O.3 1 UNK -0.7202 5 O3 -3.3809 2.9881 0.0750 O.2 1 UNK -0.1803 6 O4 -4.9841 1.1733 -0.6533 O.2 1 UNK -0.1803 7 C 2.2939 -0.3225 -0.0673 C.3 1 UNK -0.0208 8 C1 1.2412 0.7534 -0.5205 C.3 1 UNK -0.0031 9 C2 3.7858 0.1350 -0.0208 C.3 1 UNK 0.0109 10 C3 1.4871 2.0396 0.3161 C.3 1 UNK -0.0433 11 C4 2.0683 -1.6376 -0.8309 C.3 1 UNK -0.0446 12 C5 3.9107 1.4711 0.7406 C.3 1 UNK -0.0422 13 C6 2.9314 2.5347 0.2660 C.3 1 UNK -0.0514 14 C7 -0.1781 0.1778 -0.3024 C.ar 1 UNK -0.0362 15 C8 0.7049 -2.2253 -0.4774 C.3 1 UNK -0.0271 16 C9 1.2956 1.1169 -2.0247 C.3 1 UNK -0.0552 17 C10 -0.4070 -1.2162 -0.3327 C.ar 1 UNK -0.0433 18 C11 4.5023 0.2130 -1.3762 C.3 1 UNK -0.0541 19 C12 4.5445 -0.8872 0.8035 C.2 1 UNK 0.0479 20 C13 -1.2900 1.0288 -0.1425 C.ar 1 UNK -0.0336 21 C14 -1.7131 -1.7140 -0.1709 C.ar 1 UNK -0.0531 22 C15 -2.5807 0.5196 0.0115 C.ar 1 UNK 0.0803 23 C16 -2.7925 -0.8523 -0.0002 C.ar 1 UNK -0.0207 24 C17 -4.1581 -1.4335 0.1640 C.3 1 UNK -0.0197 25 C18 -4.2756 -2.3098 1.4247 C.3 1 UNK -0.0586 26 C19 -4.6089 -2.2320 -1.0729 C.3 1 UNK -0.0586 27 H 2.1023 -0.4904 0.9719 H 1 UNK 0.0318 28 H1 1.2353 1.8335 1.3354 H 1 UNK 0.0274 29 H2 0.8764 2.8101 -0.1060 H 1 UNK 0.0274 30 H3 2.8339 -2.3363 -0.5653 H 1 UNK 0.0272 31 H4 2.1017 -1.4410 -1.8822 H 1 UNK 0.0272 32 H5 4.9051 1.8438 0.6095 H 1 UNK 0.0274 33 H6 3.6841 1.2706 1.7669 H 1 UNK 0.0274 34 H7 3.0242 3.3959 0.8942 H 1 UNK 0.0266 35 H8 3.1661 2.7727 -0.7504 H 1 UNK 0.0266 36 H9 0.8001 -2.7495 0.4505 H 1 UNK 0.0313 37 H10 0.4304 -2.8569 -1.2964 H 1 UNK 0.0313 38 H11 2.2563 1.5261 -2.2582 H 1 UNK 0.0238 39 H12 0.5373 1.8390 -2.2448 H 1 UNK 0.0238 40 H13 1.1308 0.2368 -2.6105 H 1 UNK 0.0238 41 H14 4.0053 0.9246 -2.0019 H 1 UNK 0.0239 42 H15 4.4840 -0.7486 -1.8452 H 1 UNK 0.0239 43 H16 5.5171 0.5174 -1.2262 H 1 UNK 0.0239 44 H17 -1.1470 2.0508 -0.1392 H 1 UNK 0.0639 45 H18 -1.8730 -2.7335 -0.1789 H 1 UNK 0.0624 46 H19 -4.8130 -0.5950 0.2775 H 1 UNK 0.0344 47 H20 -3.6275 -3.1562 1.3324 H 1 UNK 0.0235 48 H21 -5.2861 -2.6444 1.5335 H 1 UNK 0.0235 49 H22 -3.9948 -1.7377 2.2842 H 1 UNK 0.0235 50 H23 -3.9662 -3.0771 -1.2055 H 1 UNK 0.0235 51 H24 -4.5585 -1.6061 -1.9393 H 1 UNK 0.0235 52 H25 -5.6153 -2.5676 -0.9334 H 1 UNK 0.0235 @BOND 1 1 4 1 2 1 5 2 3 1 6 2 4 1 22 1 5 2 19 ar 6 3 19 ar 7 7 8 1 8 7 9 1 9 7 11 1 10 8 10 1 11 8 14 1 12 8 16 1 13 9 12 1 14 9 18 1 15 9 19 1 16 10 13 1 17 11 15 1 18 12 13 1 19 14 17 ar 20 14 20 ar 21 15 17 1 22 17 21 ar 23 20 22 ar 24 21 23 ar 25 22 23 ar 26 23 24 1 27 24 25 1 28 24 26 1 29 7 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 21 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @MOLECULE FDBD01365 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5656 0.4940 -0.7968 O.2 1 UNK -0.2915 2 N -1.7104 -0.7845 0.0649 N.4 1 UNK -0.0762 3 N1 -0.9094 -1.8839 0.1018 N.4 1 UNK -0.1606 4 C 0.3696 -0.0030 -0.1134 C.3 1 UNK 0.1159 5 C1 1.4688 -2.3364 0.0015 C.3 1 UNK -0.0003 6 C2 0.3292 -1.4012 -0.0056 C.3 1 UNK 0.0938 7 C3 -0.9479 0.3811 -0.0669 C.3 1 UNK 0.2500 8 C4 1.4880 2.3179 0.3144 C.3 1 UNK 0.0168 9 C5 1.5020 0.8656 -0.2424 C.2 1 UNK 0.1739 10 C6 1.4641 -3.3231 -1.1896 C.3 1 UNK -0.0571 11 C7 1.6049 -3.1339 1.3198 C.3 1 UNK -0.0571 12 C8 -1.6312 1.6283 -0.1217 C.3 1 UNK 0.0134 13 C9 2.5988 2.4842 1.3471 C.3 1 UNK -0.0556 14 C10 1.6379 3.3561 -0.7996 C.3 1 UNK -0.0556 15 C11 -3.1072 -0.7464 0.1424 C.3 1 UNK 0.2026 16 C12 -2.9749 1.6534 -0.0463 C.3 1 UNK -0.0498 17 C13 -3.7479 0.4319 0.0905 C.3 1 UNK 0.0049 18 H -1.1831 -2.8256 0.1885 H 1 UNK 0.2367 19 H1 2.3195 -1.6945 -0.0942 H 1 UNK 0.0360 20 H2 0.5388 2.4841 0.7795 H 1 UNK 0.0375 21 H3 0.6186 -3.9740 -1.1102 H 1 UNK 0.0236 22 H4 2.3632 -3.9030 -1.1759 H 1 UNK 0.0236 23 H5 1.4073 -2.7748 -2.1067 H 1 UNK 0.0236 24 H6 0.7615 -3.7826 1.4329 H 1 UNK 0.0236 25 H7 1.6454 -2.4543 2.1452 H 1 UNK 0.0236 26 H8 2.5020 -3.7165 1.2932 H 1 UNK 0.0236 27 H9 -1.0999 2.5077 -0.2186 H 1 UNK 0.0684 28 H10 3.5473 2.3178 0.8806 H 1 UNK 0.0236 29 H11 2.4605 1.7757 2.1369 H 1 UNK 0.0236 30 H12 2.5676 3.4758 1.7480 H 1 UNK 0.0236 31 H13 2.5795 3.2203 -1.2894 H 1 UNK 0.0236 32 H14 1.5930 4.3391 -0.3794 H 1 UNK 0.0236 33 H15 0.8461 3.2349 -1.5090 H 1 UNK 0.0236 34 H16 -3.6436 -1.6227 0.2393 H 1 UNK 0.1405 35 H17 -3.4661 2.5601 -0.0866 H 1 UNK 0.0622 36 H18 -4.7777 0.4692 0.1472 H 1 UNK 0.0678 @BOND 1 1 9 2 2 2 3 1 3 2 7 1 4 2 15 1 5 3 6 1 6 4 6 1 7 4 7 1 8 4 9 1 9 5 6 1 10 5 10 1 11 5 11 1 12 7 12 1 13 8 9 1 14 8 13 1 15 8 14 1 16 12 16 1 17 15 17 1 18 16 17 1 19 3 18 1 20 5 19 1 21 8 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 @MOLECULE FDBD01366 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.8756 -0.5824 1.3179 S.2 1 UNK -0.1014 2 O 4.2191 -2.8512 -0.0810 O.3 1 UNK -0.5065 3 N -0.7200 1.3204 -0.8005 N.4 1 UNK 0.2379 4 C 0.3965 0.5273 -0.2884 C.3 1 UNK -0.0165 5 C1 0.6549 -0.6694 -1.2058 C.3 1 UNK -0.0052 6 C2 1.6617 1.3898 -0.1828 C.3 1 UNK 0.0159 7 C3 1.7455 -1.5644 -0.6168 C.3 1 UNK -0.0189 8 C4 2.9058 0.5830 0.1015 C.ar 1 UNK -0.0354 9 C5 2.9567 -0.8014 -0.1427 C.ar 1 UNK -0.0024 10 C6 -1.9263 0.4997 -0.9017 C.3 1 UNK -0.0271 11 C7 -0.9608 2.4789 0.0591 C.3 1 UNK -0.0319 12 C8 -2.2992 -0.0988 0.4561 C.3 1 UNK 0.0189 13 C9 -2.1042 3.3233 -0.4978 C.3 1 UNK -0.0153 14 C10 4.0545 1.2437 0.5635 C.ar 1 UNK -0.0579 15 C11 4.1444 -1.5028 0.1152 C.ar 1 UNK 0.1203 16 C12 5.2318 0.5368 0.8060 C.ar 1 UNK -0.0580 17 C13 5.2759 -0.8363 0.5843 C.ar 1 UNK -0.0199 18 C14 -3.5299 -0.9658 0.3557 C.ar 1 UNK -0.0052 19 C15 -2.3609 4.5476 0.3673 C.3 1 UNK -0.0605 20 C16 -3.7112 -2.0572 -0.4342 C.ar 1 UNK -0.0514 21 C17 -5.0104 -2.6128 -0.2502 C.ar 1 UNK -0.0545 22 C18 -5.7482 -1.9081 0.6752 C.ar 1 UNK -0.0241 23 H 3.4719 -3.3210 -0.3956 H 1 UNK 0.2921 24 H1 -0.4776 1.6548 -1.7331 H 1 UNK 0.2036 25 H2 0.1421 0.1704 0.6877 H 1 UNK 0.0854 26 H3 0.9683 -0.3167 -2.1661 H 1 UNK 0.0323 27 H4 -0.2474 -1.2367 -1.3000 H 1 UNK 0.0323 28 H5 1.5265 2.0975 0.6083 H 1 UNK 0.0368 29 H6 1.8013 1.8691 -1.1292 H 1 UNK 0.0368 30 H7 2.0558 -2.2599 -1.3684 H 1 UNK 0.0316 31 H8 1.3256 -2.0523 0.2379 H 1 UNK 0.0316 32 H9 -1.7519 -0.2940 -1.5977 H 1 UNK 0.0818 33 H10 -2.7329 1.1195 -1.2336 H 1 UNK 0.0818 34 H11 -0.0729 3.0741 0.1062 H 1 UNK 0.0814 35 H12 -1.2253 2.1371 1.0379 H 1 UNK 0.0814 36 H13 -2.4887 0.6961 1.1468 H 1 UNK 0.0370 37 H14 -1.4851 -0.7069 0.7914 H 1 UNK 0.0370 38 H15 -2.9926 2.7279 -0.5312 H 1 UNK 0.0314 39 H16 -1.8324 3.6543 -1.4784 H 1 UNK 0.0314 40 H17 4.0277 2.2626 0.7253 H 1 UNK 0.0620 41 H18 6.0697 1.0316 1.1496 H 1 UNK 0.0619 42 H19 6.1455 -1.3611 0.7670 H 1 UNK 0.0654 43 H20 -2.6346 4.2363 1.3537 H 1 UNK 0.0232 44 H21 -3.1554 5.1245 -0.0579 H 1 UNK 0.0232 45 H22 -1.4733 5.1433 0.4147 H 1 UNK 0.0232 46 H23 -3.0014 -2.4338 -1.0818 H 1 UNK 0.0626 47 H24 -5.3578 -3.4454 -0.7514 H 1 UNK 0.0623 48 H25 -6.7132 -2.1506 0.9489 H 1 UNK 0.0693 @BOND 1 1 18 ar 2 1 22 ar 3 2 15 1 4 3 4 1 5 3 10 1 6 3 11 1 7 4 5 1 8 4 6 1 9 5 7 1 10 6 8 1 11 7 9 1 12 8 9 ar 13 8 14 ar 14 9 15 ar 15 10 12 1 16 11 13 1 17 12 18 1 18 13 19 1 19 14 16 ar 20 15 17 ar 21 16 17 ar 22 18 20 ar 23 20 21 ar 24 21 22 ar 25 2 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 16 41 1 44 17 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 22 48 1 @MOLECULE FDBD01367 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 Br -9.0315 1.2192 0.4490 Br 1 UNK -0.0502 2 F -4.4554 2.2244 -1.8406 F 1 UNK -0.2035 3 O 3.0566 -0.6845 1.0467 O.3 1 UNK -0.4880 4 O1 1.5908 1.6713 0.8967 O.3 1 UNK -0.4914 5 N 7.4356 1.1999 -0.8693 N.4 1 UNK 0.2331 6 N1 -0.7937 -3.1978 -0.1937 N.ar 1 UNK -0.2352 7 N2 -3.0891 0.2364 -0.4519 N.pl3 1 UNK -0.2966 8 N3 -2.8949 -2.1017 -0.6296 N.ar 1 UNK -0.2200 9 C 5.3031 -0.4618 0.2649 C.3 1 UNK 0.0028 10 C1 5.1325 1.0415 0.0208 C.3 1 UNK -0.0064 11 C2 6.3660 -1.0232 -0.6855 C.3 1 UNK -0.0064 12 C3 6.4757 1.7717 0.0846 C.3 1 UNK -0.0318 13 C4 7.6683 -0.2249 -0.5977 C.3 1 UNK -0.0318 14 C5 3.9764 -1.1981 0.1009 C.3 1 UNK 0.0929 15 C6 8.6964 1.9407 -0.8327 C.3 1 UNK -0.0431 16 C7 1.7280 -0.7084 0.7013 C.ar 1 UNK 0.1640 17 C8 1.0060 0.4714 0.6298 C.ar 1 UNK 0.1623 18 C9 1.1243 -1.9331 0.4257 C.ar 1 UNK 0.0098 19 C10 -0.2203 -2.0105 0.0706 C.ar 1 UNK 0.0797 20 C11 -0.9494 -0.8122 -0.0009 C.ar 1 UNK 0.0441 21 C12 -0.3393 0.4233 0.2774 C.ar 1 UNK -0.0038 22 C13 -2.2896 -0.9300 -0.3588 C.ar 1 UNK 0.1340 23 C14 -2.0996 -3.1790 -0.5289 C.ar 1 UNK 0.1187 24 C15 1.5544 2.1247 2.2489 C.3 1 UNK 0.0790 25 C16 -4.4589 0.4646 -0.2454 C.ar 1 UNK 0.0681 26 C17 -5.1224 1.4697 -0.9558 C.ar 1 UNK 0.1455 27 C18 -5.1691 -0.3137 0.6734 C.ar 1 UNK -0.0367 28 C19 -6.4835 1.6943 -0.7491 C.ar 1 UNK -0.0106 29 C20 -6.5301 -0.0892 0.8801 C.ar 1 UNK -0.0458 30 C21 -7.1874 0.9149 0.1689 C.ar 1 UNK 0.0207 31 H 7.0363 1.2807 -1.8044 H 1 UNK 0.2030 32 H1 -2.5869 1.0424 -0.7116 H 1 UNK 0.1537 33 H2 5.6293 -0.6120 1.2729 H 1 UNK 0.0337 34 H3 4.4812 1.4441 0.7682 H 1 UNK 0.0321 35 H4 4.7192 1.1799 -0.9564 H 1 UNK 0.0321 36 H5 5.9960 -0.9771 -1.6884 H 1 UNK 0.0321 37 H6 6.5706 -2.0349 -0.4034 H 1 UNK 0.0321 38 H7 6.3233 2.8045 -0.1500 H 1 UNK 0.0814 39 H8 6.8737 1.6645 1.0720 H 1 UNK 0.0814 40 H9 8.0773 -0.3308 0.3853 H 1 UNK 0.0814 41 H10 8.3488 -0.6036 -1.3315 H 1 UNK 0.0814 42 H11 3.5992 -1.0457 -0.8887 H 1 UNK 0.0699 43 H12 4.1176 -2.2468 0.2595 H 1 UNK 0.0699 44 H13 9.1268 1.8642 0.1439 H 1 UNK 0.0777 45 H14 8.5123 2.9696 -1.0618 H 1 UNK 0.0777 46 H15 9.3723 1.5302 -1.5535 H 1 UNK 0.0777 47 H16 1.6833 -2.7985 0.4857 H 1 UNK 0.0677 48 H17 -0.8892 1.2947 0.2203 H 1 UNK 0.0663 49 H18 -2.5356 -4.0925 -0.7301 H 1 UNK 0.1048 50 H19 2.0451 3.0728 2.3205 H 1 UNK 0.0660 51 H20 2.0539 1.4163 2.8762 H 1 UNK 0.0660 52 H21 0.5368 2.2251 2.5642 H 1 UNK 0.0660 53 H22 -4.6847 -1.0570 1.2006 H 1 UNK 0.0637 54 H23 -6.9697 2.4371 -1.2753 H 1 UNK 0.0658 55 H24 -7.0509 -0.6659 1.5592 H 1 UNK 0.0629 @BOND 1 1 30 1 2 2 26 1 3 3 14 1 4 3 16 1 5 4 17 1 6 4 24 1 7 5 12 1 8 5 13 1 9 5 15 1 10 6 19 ar 11 6 23 ar 12 7 22 1 13 7 25 1 14 8 22 ar 15 8 23 ar 16 9 10 1 17 9 11 1 18 9 14 1 19 10 12 1 20 11 13 1 21 16 17 ar 22 16 18 ar 23 17 21 ar 24 18 19 ar 25 19 20 ar 26 20 21 ar 27 20 22 ar 28 25 26 ar 29 25 27 ar 30 26 28 ar 31 27 29 ar 32 28 30 ar 33 29 30 ar 34 5 31 1 35 7 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 15 46 1 50 18 47 1 51 21 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 27 53 1 57 28 54 1 58 29 55 1 @MOLECULE FDBD01368 21 15 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 1.3687 -0.8016 0.0076 Cl 1 UNK 0.2140 2 Cl1 1.1075 4.9549 0.4838 Cl 1 UNK 0.2140 3 Cl2 4.5611 4.9556 0.5131 Cl 1 UNK 0.2140 4 Cl3 2.8073 2.0657 1.1404 Cl 1 UNK 0.2140 5 O 1.4329 -0.1725 -1.5237 O.3 1 UNK -0.2727 6 O1 1.6650 4.7246 -1.0597 O.3 1 UNK -0.2727 7 O2 4.7171 4.0396 -0.8588 O.3 1 UNK -0.2727 8 O3 4.4109 1.8883 1.5164 O.3 1 UNK -0.2727 9 O4 -0.0341 -0.8300 0.4709 O.2 1 UNK -0.1787 10 O5 -0.3691 5.0010 0.4729 O.2 1 UNK -0.1787 11 O6 4.0023 6.2778 0.1618 O.2 1 UNK -0.1787 12 O7 2.6550 2.1552 -0.3265 O.2 1 UNK -0.1787 13 O8 4.4517 -0.1093 -0.7638 O.3 1 UNK -0.4105 14 O9 -0.3038 2.0494 0.4469 O.2 1 UNK 0.0000 15 O10 -0.1999 2.1655 -0.6832 O.2 1 UNK 0.0000 16 H 2.3540 -0.1541 -1.8273 H 1 UNK 0.2375 17 H1 2.6345 4.6944 -1.0522 H 1 UNK 0.2375 18 H2 5.0839 3.1717 -0.6282 H 1 UNK 0.2375 19 H3 4.5126 1.8294 2.4792 H 1 UNK 0.2375 20 H4 5.4217 -0.1093 -0.7638 H 1 UNK 0.2052 21 H5 4.1284 0.5544 -1.3929 H 1 UNK 0.2052 @BOND 1 1 5 1 2 1 9 2 3 2 6 1 4 2 10 2 5 3 7 1 6 3 11 2 7 4 8 1 8 4 12 2 9 14 15 2 10 5 16 1 11 6 17 1 12 7 18 1 13 8 19 1 14 13 20 1 15 13 21 1 @MOLECULE FDBD01369 102 106 0 0 0 SMALL USER_CHARGES @ATOM 1 O 7.6931 0.2398 -0.6293 O.2 1 UNK -0.2737 2 O1 7.9439 -1.5459 1.4948 O.2 1 UNK -0.2735 3 O2 5.0705 -4.9504 -0.2838 O.2 1 UNK -0.2738 4 O3 11.0682 3.6776 -0.5270 O.2 1 UNK -0.2852 5 O4 10.1815 5.9836 0.4831 O.2 1 UNK -0.2670 6 O5 1.4352 -2.1593 1.8583 O.2 1 UNK -0.2685 7 N 8.9048 -2.1923 -0.4480 N.am 1 UNK -0.2878 8 N1 9.6269 1.4184 -0.5731 N.am 1 UNK -0.3036 9 N2 5.9194 -3.3552 1.0791 N.am 1 UNK -0.3020 10 N3 3.1683 -2.4073 0.4382 N.am 1 UNK -0.2985 11 N4 8.0689 5.1984 0.5321 N.am 1 UNK -0.3061 12 N5 0.6616 0.2703 0.7760 N.ar 1 UNK -0.2473 13 N6 2.1170 1.2879 -1.2988 N.ar 1 UNK -0.2595 14 C 10.4392 -1.2464 -1.9000 C.3 1 UNK -0.0096 15 C1 10.3704 -2.7733 -2.0960 C.3 1 UNK -0.0202 16 C2 9.7183 -0.9945 -0.5568 C.3 1 UNK 0.1053 17 C3 11.9381 -0.9176 -1.7932 C.3 1 UNK -0.0478 18 C4 11.5555 -3.3197 -1.2779 C.3 1 UNK -0.0485 19 C5 9.0395 -3.2190 -1.4631 C.3 1 UNK 0.0187 20 C6 12.6066 -2.1904 -1.2333 C.3 1 UNK -0.0524 21 C7 8.9128 0.2767 -0.5899 C.2 1 UNK 0.2344 22 C8 8.0768 -2.3701 0.6042 C.2 1 UNK 0.2370 23 C9 7.2817 -3.6455 0.6687 C.3 1 UNK 0.1045 24 C10 7.9529 -4.6912 1.5869 C.3 1 UNK -0.0108 25 C11 8.9265 2.6903 -0.5900 C.3 1 UNK 0.0907 26 C12 7.1631 -6.0128 1.5390 C.3 1 UNK -0.0579 27 C13 9.3951 -4.9617 1.1160 C.3 1 UNK -0.0579 28 C14 7.9832 -4.1801 3.0403 C.3 1 UNK -0.0579 29 C15 2.4529 -4.7458 0.6857 C.3 1 UNK -0.0141 30 C16 3.5314 -3.6900 1.0142 C.3 1 UNK 0.1025 31 C17 4.9089 -4.0619 0.5379 C.2 1 UNK 0.2342 32 C18 8.2492 2.9185 -1.9549 C.3 1 UNK -0.0273 33 C19 2.2532 -4.8794 -0.8385 C.3 1 UNK -0.0481 34 C20 2.8261 -6.1083 1.3051 C.3 1 UNK -0.0481 35 C21 9.8773 3.8173 -0.2992 C.2 1 UNK 0.2371 36 C22 1.1511 -5.9167 -1.1311 C.3 1 UNK -0.0527 37 C23 1.7217 -7.1396 0.9997 C.3 1 UNK -0.0527 38 C24 1.5439 -7.2792 -0.5255 C.3 1 UNK -0.0530 39 C25 7.5677 6.4392 1.0930 C.3 1 UNK 0.0236 40 C26 6.9432 3.7089 -1.7545 C.3 1 UNK -0.0538 41 C27 7.6021 6.3529 2.6300 C.3 1 UNK -0.0328 42 C28 6.2738 6.1528 1.8766 C.3 1 UNK -0.0328 43 C29 9.3852 5.0832 0.2685 C.2 1 UNK 0.2817 44 C30 6.2774 3.9548 -3.1206 C.3 1 UNK -0.0652 45 C31 2.1061 -1.7387 0.9293 C.2 1 UNK 0.2645 46 C32 1.7258 -0.4151 0.3092 C.ar 1 UNK 0.1433 47 C33 2.4723 0.1082 -0.7500 C.ar 1 UNK 0.0580 48 C34 0.3048 1.4491 0.2262 C.ar 1 UNK 0.0465 49 C35 1.0501 1.9701 -0.8345 C.ar 1 UNK 0.0457 50 H 10.6107 1.3910 -0.5497 H 1 UNK 0.1495 51 H1 5.7372 -2.6519 1.7434 H 1 UNK 0.1495 52 H2 3.6932 -2.0296 -0.3041 H 1 UNK 0.1498 53 H3 7.4556 4.4509 0.3467 H 1 UNK 0.1494 54 H4 9.9960 -0.6588 -2.6766 H 1 UNK 0.0327 55 H5 10.4183 -3.1029 -3.1128 H 1 UNK 0.0319 56 H6 10.3650 -0.8470 0.2828 H 1 UNK 0.0599 57 H7 12.0926 -0.0925 -1.1297 H 1 UNK 0.0269 58 H8 12.3497 -0.6400 -2.7410 H 1 UNK 0.0269 59 H9 11.9640 -4.1879 -1.7515 H 1 UNK 0.0269 60 H10 11.2498 -3.6063 -0.2934 H 1 UNK 0.0269 61 H11 8.2339 -3.1933 -2.1669 H 1 UNK 0.0467 62 H12 9.0211 -4.2253 -1.0999 H 1 UNK 0.0467 63 H13 12.9227 -2.0243 -0.2247 H 1 UNK 0.0265 64 H14 13.4675 -2.4517 -1.8125 H 1 UNK 0.0265 65 H15 7.2526 -4.0801 -0.3086 H 1 UNK 0.0600 66 H16 8.1731 2.6657 0.1694 H 1 UNK 0.0582 67 H17 7.1364 -6.3761 0.5329 H 1 UNK 0.0236 68 H18 6.1644 -5.8442 1.8839 H 1 UNK 0.0236 69 H19 7.6399 -6.7362 2.1669 H 1 UNK 0.0236 70 H20 9.3801 -5.3170 0.1068 H 1 UNK 0.0236 71 H21 9.8439 -5.6998 1.7474 H 1 UNK 0.0236 72 H22 9.9627 -4.0561 1.1668 H 1 UNK 0.0236 73 H23 6.9839 -3.9905 3.3726 H 1 UNK 0.0236 74 H24 8.5527 -3.2755 3.0885 H 1 UNK 0.0236 75 H25 8.4340 -4.9193 3.6690 H 1 UNK 0.0236 76 H26 1.5275 -4.4190 1.1121 H 1 UNK 0.0323 77 H27 3.5689 -3.6352 2.0821 H 1 UNK 0.0597 78 H28 8.0285 1.9736 -2.4059 H 1 UNK 0.0287 79 H29 8.9072 3.4726 -2.5912 H 1 UNK 0.0287 80 H30 3.1695 -5.1974 -1.2904 H 1 UNK 0.0269 81 H31 1.9627 -3.9317 -1.2414 H 1 UNK 0.0269 82 H32 2.9288 -6.0008 2.3647 H 1 UNK 0.0269 83 H33 3.7510 -6.4459 0.8861 H 1 UNK 0.0269 84 H34 1.0315 -6.0193 -2.1894 H 1 UNK 0.0265 85 H35 0.2310 -5.5878 -0.6951 H 1 UNK 0.0265 86 H36 0.8008 -6.8135 1.4362 H 1 UNK 0.0265 87 H37 2.0002 -8.0874 1.4109 H 1 UNK 0.0265 88 H38 2.4631 -7.6103 -0.9617 H 1 UNK 0.0265 89 H39 0.7721 -7.9921 -0.7280 H 1 UNK 0.0265 90 H40 7.8765 7.1559 0.3610 H 1 UNK 0.0498 91 H41 7.1622 4.6478 -1.2903 H 1 UNK 0.0263 92 H42 6.2794 3.1484 -1.1299 H 1 UNK 0.0263 93 H43 7.7591 7.2368 3.2121 H 1 UNK 0.0284 94 H44 8.1604 5.7838 3.3436 H 1 UNK 0.0284 95 H45 5.8250 5.1825 1.8320 H 1 UNK 0.0284 96 H46 5.3028 6.5998 1.9231 H 1 UNK 0.0284 97 H47 6.9412 4.5153 -3.7452 H 1 UNK 0.0230 98 H48 5.3698 4.5041 -2.9813 H 1 UNK 0.0230 99 H49 6.0584 3.0159 -3.5848 H 1 UNK 0.0230 100 H50 3.2915 -0.4056 -1.1105 H 1 UNK 0.0853 101 H51 -0.5140 1.9633 0.5869 H 1 UNK 0.0845 102 H52 0.7857 2.8721 -1.2605 H 1 UNK 0.0845 @BOND 1 21 1 2 2 22 2 2 3 31 3 2 4 35 4 2 5 43 5 2 6 45 6 2 7 7 16 1 8 7 19 1 9 22 7 am 10 21 8 am 11 31 9 am 12 45 10 am 13 11 39 1 14 43 11 am 15 46 12 ar 16 12 48 ar 17 47 13 ar 18 13 49 ar 19 15 14 1 20 16 14 1 21 14 17 1 22 15 18 1 23 19 15 1 24 16 21 1 25 17 20 1 26 18 20 1 27 9 23 1 28 23 22 1 29 23 24 1 30 24 26 1 31 24 27 1 32 24 28 1 33 8 25 1 34 25 32 1 35 25 35 1 36 29 33 1 37 29 34 1 38 10 30 1 39 30 29 1 40 30 31 1 41 32 40 1 42 33 36 1 43 34 37 1 44 35 43 1 45 36 38 1 46 37 38 1 47 39 41 1 48 39 42 1 49 40 44 1 50 42 41 1 51 46 45 1 52 46 47 ar 53 48 49 ar 54 8 50 1 55 9 51 1 56 10 52 1 57 11 53 1 58 14 54 1 59 15 55 1 60 16 56 1 61 17 57 1 62 17 58 1 63 18 59 1 64 18 60 1 65 19 61 1 66 19 62 1 67 20 63 1 68 20 64 1 69 23 65 1 70 25 66 1 71 26 67 1 72 26 68 1 73 26 69 1 74 27 70 1 75 27 71 1 76 27 72 1 77 28 73 1 78 28 74 1 79 28 75 1 80 29 76 1 81 30 77 1 82 32 78 1 83 32 79 1 84 33 80 1 85 33 81 1 86 34 82 1 87 34 83 1 88 36 84 1 89 36 85 1 90 37 86 1 91 37 87 1 92 38 88 1 93 38 89 1 94 39 90 1 95 40 91 1 96 40 92 1 97 41 93 1 98 41 94 1 99 42 95 1 100 42 96 1 101 44 97 1 102 44 98 1 103 44 99 1 104 47 100 1 105 48 101 1 106 49 102 1 @MOLECULE FDBD01370 79 70 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 5.1888 -15.9721 -0.7481 Na 1 UNK 0.0000 2 Na1 9.8583 -21.3071 -0.6381 Na 1 UNK 0.0000 3 Na2 1.5439 -20.8810 0.5865 Na 1 UNK 0.0000 4 Sb 4.2778 -16.7445 -0.0646 Sb 1 UNK 0.0000 5 O 4.8237 -18.0451 1.1473 O.3 1 UNK 0.0000 6 O1 3.1915 -15.9058 1.1256 O.3 1 UNK 0.0000 7 C 4.0657 -18.4298 -0.0038 C.3 1 UNK 0.0000 8 C1 2.3790 -16.5330 0.1275 C.3 1 UNK 0.0000 9 C2 2.5724 -18.0709 0.1755 C.3 1 UNK 0.0000 10 O2 1.8204 -18.6869 -0.8760 O.3 1 UNK 0.0000 11 C3 4.2472 -19.8995 -0.2545 C.2 1 UNK 0.0000 12 O3 4.1576 -20.6885 0.7245 O.co2 1 UNK -0.5000 13 O4 4.4932 -20.2649 -1.4344 O.co2 1 UNK -0.5000 14 C4 0.9098 -16.1149 0.3742 C.3 1 UNK 0.0000 15 O5 0.4573 -16.5651 1.6547 O.3 1 UNK 0.0000 16 C5 -0.0311 -16.6228 -0.7363 C.3 1 UNK 0.0000 17 O6 -1.3478 -16.1070 -0.5269 O.3 1 UNK 0.0000 18 O7 6.4742 -15.6662 1.4739 O.3 1 UNK 0.0000 19 Sb1 7.6566 -16.6271 -0.0868 Sb 1 UNK 0.0000 20 O8 6.9696 -17.9120 -0.7308 O.3 1 UNK 0.0000 21 O9 9.0296 -16.8074 1.8625 O.3 1 UNK 0.0000 22 C6 7.6695 -18.7310 0.2103 C.3 1 UNK 0.0000 23 C7 9.5268 -17.0309 0.5385 C.3 1 UNK 0.0000 24 C8 9.1912 -18.4817 0.1148 C.3 1 UNK 0.0000 25 O10 9.6209 -18.7316 -1.2279 O.3 1 UNK 0.0000 26 C9 7.3350 -20.1761 -0.0307 C.2 1 UNK 0.0000 27 O11 7.3587 -20.6081 -1.2142 O.co2 1 UNK -0.5000 28 O12 7.0326 -20.8809 0.9682 O.co2 1 UNK -0.5000 29 C10 11.0535 -16.7855 0.5442 C.3 1 UNK 0.0000 30 O13 11.3401 -15.4986 1.1018 O.3 1 UNK 0.0000 31 C11 11.6496 -16.8652 -0.8754 C.3 1 UNK 0.0000 32 O14 13.0768 -16.8290 -0.8006 O.3 1 UNK 0.0000 33 O15 4.7573 -17.6010 -2.7944 O.3 1 UNK 0.0000 34 O16 7.3511 -15.5031 -2.2847 O.3 1 UNK 0.0000 35 O17 5.4670 -22.8858 -0.6960 O.3 1 UNK 0.0000 36 O18 8.2652 -23.4653 -0.4434 O.3 1 UNK 0.0000 37 O19 5.9604 -25.7521 -0.0382 O.3 1 UNK 0.0000 38 O20 9.4969 -22.0509 1.9070 O.3 1 UNK 0.0000 39 O21 11.2196 -23.5866 -0.1235 O.3 1 UNK 0.0000 40 O22 8.9504 -26.4191 0.0484 O.3 1 UNK 0.0000 41 O23 2.5338 -22.4038 -1.3653 O.3 1 UNK 0.0000 42 O24 3.3522 -24.2987 0.7941 O.3 1 UNK 0.0000 43 O25 3.0491 -27.2128 -0.0729 O.3 1 UNK 0.0000 44 H 4.4222 -17.8897 -0.8559 H 1 UNK 0.0000 45 H1 2.6638 -16.2193 -0.8550 H 1 UNK 0.0000 46 H2 2.2318 -18.4261 1.1256 H 1 UNK 0.0000 47 H3 0.8830 -15.0454 0.3565 H 1 UNK 0.0000 48 H4 0.4774 -17.5345 1.6823 H 1 UNK 0.0000 49 H5 -0.0608 -17.6922 -0.7155 H 1 UNK 0.0000 50 H6 0.3318 -16.2913 -1.6867 H 1 UNK 0.0000 51 H7 -1.6791 -16.4062 0.3343 H 1 UNK 0.0000 52 H8 7.3617 -18.4743 1.2024 H 1 UNK 0.0000 53 H9 9.0727 -16.3634 -0.1638 H 1 UNK 0.0000 54 H10 9.7069 -19.1440 0.7784 H 1 UNK 0.0000 55 H11 11.5001 -17.5534 1.1407 H 1 UNK 0.0000 56 H12 10.9311 -14.8105 0.5540 H 1 UNK 0.0000 57 H13 11.3025 -16.0349 -1.4542 H 1 UNK 0.0000 58 H14 11.3418 -17.7793 -1.3385 H 1 UNK 0.0000 59 H15 13.3577 -16.0008 -0.3809 H 1 UNK 0.0000 60 H16 5.6086 -18.0633 -2.8434 H 1 UNK 0.0000 61 H17 6.5463 -15.8381 -2.7101 H 1 UNK 0.0000 62 H18 6.4370 -22.8858 -0.6960 H 1 UNK 0.0000 63 H19 5.1437 -23.7938 -0.5869 H 1 UNK 0.0000 64 H20 9.2352 -23.4653 -0.4434 H 1 UNK 0.0000 65 H21 7.9419 -23.7488 0.4261 H 1 UNK 0.0000 66 H22 6.9304 -25.7521 -0.0382 H 1 UNK 0.0000 67 H23 5.6371 -26.4476 -0.6320 H 1 UNK 0.0000 68 H24 10.4669 -22.0509 1.9070 H 1 UNK 0.0000 69 H25 9.1736 -21.1852 1.6121 H 1 UNK 0.0000 70 H26 12.1896 -23.5866 -0.1235 H 1 UNK 0.0000 71 H27 10.8963 -22.6757 -0.0424 H 1 UNK 0.0000 72 H28 9.9204 -26.4191 0.0484 H 1 UNK 0.0000 73 H29 8.6271 -25.8543 0.7677 H 1 UNK 0.0000 74 H30 3.5038 -22.4038 -1.3653 H 1 UNK 0.0000 75 H31 2.2105 -21.7881 -2.0415 H 1 UNK 0.0000 76 H32 4.3222 -24.2987 0.7941 H 1 UNK 0.0000 77 H33 3.0289 -24.8876 0.0944 H 1 UNK 0.0000 78 H34 4.0191 -27.2128 -0.0729 H 1 UNK 0.0000 79 H35 2.7258 -27.1725 0.8407 H 1 UNK 0.0000 @BOND 1 4 10 1 2 4 18 1 3 4 33 1 4 4 5 1 5 4 6 1 6 5 7 1 7 7 11 1 8 6 8 1 9 8 14 1 10 7 9 1 11 9 8 1 12 9 10 1 13 11 12 ar 14 11 13 ar 15 14 15 1 16 14 16 1 17 16 17 1 18 18 19 1 19 19 25 1 20 19 34 1 21 19 20 1 22 19 21 1 23 20 22 1 24 22 26 1 25 21 23 1 26 23 29 1 27 22 24 1 28 24 23 1 29 24 25 1 30 26 27 ar 31 26 28 ar 32 29 30 1 33 29 31 1 34 31 32 1 35 7 44 1 36 8 45 1 37 9 46 1 38 14 47 1 39 15 48 1 40 16 49 1 41 16 50 1 42 17 51 1 43 22 52 1 44 23 53 1 45 24 54 1 46 29 55 1 47 30 56 1 48 31 57 1 49 31 58 1 50 32 59 1 51 33 60 1 52 34 61 1 53 35 62 1 54 35 63 1 55 36 64 1 56 36 65 1 57 37 66 1 58 37 67 1 59 38 68 1 60 38 69 1 61 39 70 1 62 39 71 1 63 40 72 1 64 40 73 1 65 41 74 1 66 41 75 1 67 42 76 1 68 42 77 1 69 43 78 1 70 43 79 1 @MOLECULE FDBD01371 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6994 3.3483 1.8506 S.O2 1 UNK -0.0317 2 O 1.8871 2.5377 1.6460 O.2 1 UNK -0.1745 3 O1 0.5739 4.6515 1.2220 O.2 1 UNK -0.1745 4 O2 0.3143 -0.6078 0.9385 O.2 1 UNK -0.2694 5 O3 1.4369 2.7827 -2.0075 O.2 1 UNK -0.2695 6 O4 -4.1929 -1.1993 1.1017 O.3 1 UNK -0.4886 7 O5 -5.2214 -1.0745 -1.4777 O.3 1 UNK -0.4915 8 O6 4.4740 -3.8774 0.3833 O.2 1 UNK -0.2758 9 N 0.5224 1.2950 -0.4269 N.am 1 UNK -0.2250 10 N1 2.6635 -2.3791 0.5773 N.am 1 UNK -0.2850 11 C -0.6977 1.9964 -0.0803 C.3 1 UNK 0.0785 12 C1 -0.7107 2.3820 1.4003 C.3 1 UNK 0.0885 13 C2 -1.9117 1.1707 -0.4520 C.ar 1 UNK -0.0213 14 C3 0.8903 0.0834 0.1189 C.2 1 UNK 0.2562 15 C4 1.4434 1.7657 -1.3392 C.2 1 UNK 0.2545 16 C5 2.1755 -0.2515 -0.4937 C.ar 1 UNK 0.0706 17 C6 2.5100 0.7657 -1.3753 C.ar 1 UNK 0.0512 18 C7 -2.4952 0.3605 0.5056 C.ar 1 UNK -0.0113 19 C8 -2.4093 1.2460 -1.7406 C.ar 1 UNK -0.0531 20 C9 2.9887 -1.3500 -0.3039 C.ar 1 UNK 0.0463 21 C10 0.4971 3.5740 3.6022 C.3 1 UNK 0.0545 22 C11 3.6750 0.7382 -2.1138 C.ar 1 UNK -0.0488 23 C12 -3.6136 -0.3996 0.1633 C.ar 1 UNK 0.1622 24 C13 -3.5275 0.4856 -2.0830 C.ar 1 UNK -0.0160 25 C14 4.1750 -1.3992 -1.0415 C.ar 1 UNK -0.0397 26 C15 -4.1297 -0.3371 -1.1311 C.ar 1 UNK 0.1615 27 C16 4.5149 -0.3651 -1.9377 C.ar 1 UNK -0.0593 28 C17 3.3948 -3.5418 0.8603 C.2 1 UNK 0.2141 29 C18 -3.3797 -2.2226 1.6725 C.3 1 UNK 0.0870 30 C19 -4.9830 -2.3836 -1.9911 C.3 1 UNK 0.0790 31 C20 2.6971 -4.4091 1.8779 C.3 1 UNK 0.0125 32 C21 -4.2611 -3.3857 2.0750 C.3 1 UNK -0.0307 33 H 1.8130 -2.2772 1.0625 H 1 UNK 0.1548 34 H1 -0.7348 2.9046 -0.6449 H 1 UNK 0.0571 35 H2 -1.5955 2.9492 1.6010 H 1 UNK 0.0522 36 H3 -0.6880 1.4798 1.9751 H 1 UNK 0.0522 37 H4 -2.1079 0.3190 1.4613 H 1 UNK 0.0659 38 H5 -1.9589 1.8570 -2.4398 H 1 UNK 0.0622 39 H6 1.3104 4.1557 3.9831 H 1 UNK 0.0464 40 H7 0.4840 2.6195 4.0856 H 1 UNK 0.0464 41 H8 -0.4249 4.0827 3.7921 H 1 UNK 0.0464 42 H9 3.9159 1.4992 -2.7679 H 1 UNK 0.0625 43 H10 -3.9093 0.5317 -3.0407 H 1 UNK 0.0655 44 H11 4.8112 -2.2039 -0.9285 H 1 UNK 0.0636 45 H12 5.3963 -0.4237 -2.4712 H 1 UNK 0.0618 46 H13 -2.8745 -1.8402 2.5347 H 1 UNK 0.0694 47 H14 -2.6546 -2.5494 0.9567 H 1 UNK 0.0694 48 H15 -5.9170 -2.8516 -2.2224 H 1 UNK 0.0660 49 H16 -4.4645 -2.9653 -1.2579 H 1 UNK 0.0660 50 H17 -4.3886 -2.3160 -2.8783 H 1 UNK 0.0660 51 H18 3.2856 -5.2828 2.0653 H 1 UNK 0.0323 52 H19 1.7381 -4.6989 1.5020 H 1 UNK 0.0323 53 H20 2.5726 -3.8609 2.7883 H 1 UNK 0.0323 54 H21 -4.9843 -3.0542 2.7905 H 1 UNK 0.0262 55 H22 -3.6586 -4.1567 2.5078 H 1 UNK 0.0262 56 H23 -4.7634 -3.7682 1.2111 H 1 UNK 0.0262 @BOND 1 1 2 2 2 1 3 2 3 1 12 1 4 1 21 1 5 4 14 2 6 5 15 2 7 6 23 1 8 6 29 1 9 7 26 1 10 7 30 1 11 8 28 2 12 9 11 1 13 9 14 am 14 9 15 am 15 10 20 1 16 10 28 am 17 11 12 1 18 11 13 1 19 13 18 ar 20 13 19 ar 21 14 16 1 22 15 17 1 23 16 17 ar 24 16 20 ar 25 17 22 ar 26 18 23 ar 27 19 24 ar 28 20 25 ar 29 22 27 ar 30 23 26 ar 31 24 26 ar 32 25 27 ar 33 28 31 1 34 29 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 18 37 1 40 19 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 24 43 1 46 25 44 1 47 27 45 1 48 29 46 1 49 29 47 1 50 30 48 1 51 30 49 1 52 30 50 1 53 31 51 1 54 31 52 1 55 31 53 1 56 32 54 1 57 32 55 1 58 32 56 1 @MOLECULE FDBD01372 57 61 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.0864 0.7998 -0.6274 O.3 1 UNK -0.3915 2 N 5.5158 1.9037 0.3807 N.ar 1 UNK -0.2627 3 C -1.3732 0.2834 -0.1669 C.3 1 UNK -0.0285 4 C1 -0.8547 -1.1051 0.3084 C.3 1 UNK -0.0301 5 C2 0.6135 -1.2536 -0.0980 C.3 1 UNK -0.0248 6 C3 1.5373 -0.1634 0.5067 C.3 1 UNK -0.0034 7 C4 -2.8736 0.5189 0.2701 C.3 1 UNK -0.0078 8 C5 -0.4103 1.4465 0.1979 C.3 1 UNK -0.0484 9 C6 1.0729 1.1648 -0.1141 C.3 1 UNK -0.0430 10 C7 -1.7127 -2.2228 -0.3027 C.3 1 UNK -0.0311 11 C8 1.3399 -2.5659 0.1724 C.3 1 UNK -0.0303 12 C9 -3.7197 -0.7348 0.0045 C.2 1 UNK -0.0648 13 C10 -3.4443 1.7059 -0.5618 C.3 1 UNK -0.0413 14 C11 2.8743 -0.7599 0.0784 C.2 1 UNK -0.0365 15 C12 -3.1803 -1.9375 -0.2617 C.2 1 UNK -0.0839 16 C13 1.4867 -0.1022 2.0549 C.3 1 UNK -0.0553 17 C14 -2.9752 0.8544 1.7775 C.3 1 UNK -0.0556 18 C15 2.7539 -2.1002 -0.0342 C.2 1 UNK -0.0794 19 C16 -5.2219 -0.5739 0.0432 C.3 1 UNK -0.0051 20 C17 -4.9585 1.8802 -0.4527 C.3 1 UNK -0.0258 21 C18 -5.6904 0.5943 -0.8199 C.3 1 UNK 0.0590 22 C19 4.1265 -0.0144 -0.1405 C.ar 1 UNK -0.0035 23 C20 5.0957 -0.4702 -1.0343 C.ar 1 UNK -0.0514 24 C21 4.3896 1.1718 0.5349 C.ar 1 UNK 0.0350 25 C22 6.2674 0.2552 -1.2200 C.ar 1 UNK -0.0430 26 C23 6.4278 1.4251 -0.4952 C.ar 1 UNK 0.0276 27 H -7.5672 -0.0107 -0.8571 H 1 UNK 0.2098 28 H1 -1.3779 0.2759 -1.2369 H 1 UNK 0.0312 29 H2 -0.9288 -1.1791 1.3733 H 1 UNK 0.0310 30 H3 0.4703 -1.1756 -1.1555 H 1 UNK 0.0315 31 H4 -0.5011 1.6402 1.2463 H 1 UNK 0.0269 32 H5 -0.6968 2.2819 -0.4061 H 1 UNK 0.0269 33 H6 1.2018 1.1165 -1.1752 H 1 UNK 0.0274 34 H7 1.6600 1.9548 0.3055 H 1 UNK 0.0274 35 H8 -1.5280 -3.1266 0.2395 H 1 UNK 0.0310 36 H9 -1.4363 -2.3044 -1.3332 H 1 UNK 0.0310 37 H10 1.0630 -3.3287 -0.5250 H 1 UNK 0.0311 38 H11 1.1382 -3.0158 1.1220 H 1 UNK 0.0311 39 H12 -3.1991 1.5425 -1.5904 H 1 UNK 0.0274 40 H13 -3.0041 2.5971 -0.1656 H 1 UNK 0.0274 41 H14 -3.8256 -2.7202 -0.4514 H 1 UNK 0.0572 42 H15 0.5516 0.3153 2.3650 H 1 UNK 0.0238 43 H16 2.2873 0.5102 2.4140 H 1 UNK 0.0238 44 H17 1.5863 -1.0898 2.4543 H 1 UNK 0.0238 45 H18 -2.5837 0.0405 2.3512 H 1 UNK 0.0238 46 H19 -4.0003 1.0145 2.0389 H 1 UNK 0.0238 47 H20 -2.4118 1.7402 1.9845 H 1 UNK 0.0238 48 H21 3.5431 -2.7328 -0.2389 H 1 UNK 0.0575 49 H22 -5.5255 -0.4007 1.0545 H 1 UNK 0.0335 50 H23 -5.6619 -1.4695 -0.3430 H 1 UNK 0.0335 51 H24 -5.2686 2.6599 -1.1167 H 1 UNK 0.0290 52 H25 -5.1984 2.1287 0.5600 H 1 UNK 0.0290 53 H26 -5.4809 0.3532 -1.8411 H 1 UNK 0.0596 54 H27 4.9430 -1.3462 -1.5580 H 1 UNK 0.0624 55 H28 3.6780 1.5166 1.1980 H 1 UNK 0.0835 56 H29 6.9947 -0.0677 -1.8771 H 1 UNK 0.0633 57 H30 7.2969 1.9644 -0.6324 H 1 UNK 0.0829 @BOND 1 1 21 1 2 2 24 ar 3 2 26 ar 4 3 4 1 5 3 7 1 6 3 8 1 7 4 5 1 8 4 10 1 9 5 6 1 10 5 11 1 11 6 9 1 12 6 14 1 13 6 16 1 14 7 12 1 15 7 13 1 16 7 17 1 17 8 9 1 18 10 15 1 19 11 18 1 20 12 15 2 21 12 19 1 22 13 20 1 23 14 18 2 24 14 22 1 25 19 21 1 26 20 21 1 27 22 23 ar 28 22 24 ar 29 23 25 ar 30 25 26 ar 31 1 27 1 32 3 28 1 33 4 29 1 34 5 30 1 35 8 31 1 36 8 32 1 37 9 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 13 39 1 44 13 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 19 50 1 55 20 51 1 56 20 52 1 57 21 53 1 58 23 54 1 59 24 55 1 60 25 56 1 61 26 57 1 @MOLECULE FDBD01373 61 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.8195 0.4174 -1.6224 C.3 1 UNK -0.0342 2 C1 -4.8462 1.9580 -1.5391 C.3 1 UNK 0.0246 3 C2 -3.4938 2.5279 -2.0128 C.3 1 UNK -0.0342 4 C3 -2.3508 1.9700 -1.1410 C.3 1 UNK -0.0484 5 C4 -2.3287 0.4302 -1.2300 C.3 1 UNK -0.0361 6 C5 -3.6778 -0.1390 -0.7482 C.3 1 UNK -0.0484 7 C6 -1.1975 -0.1280 -0.3465 C.3 1 UNK -0.0097 8 C7 0.1697 0.3099 -0.9059 C.3 1 UNK -0.0315 9 N 1.2442 -0.1595 -0.0193 N.4 1 UNK 0.2375 10 C8 2.4739 0.5952 -0.3094 C.3 1 UNK -0.0158 11 C9 3.5870 0.1642 0.6655 C.3 1 UNK 0.0525 12 N1 3.7377 -1.2803 0.6177 N.pl3 1 UNK -0.3186 13 C10 2.5458 -2.1016 0.7563 C.3 1 UNK 0.0525 14 C11 1.4644 -1.6012 -0.2214 C.3 1 UNK -0.0158 15 C12 4.9307 -1.8674 0.3493 C.ar 1 UNK 0.0500 16 C13 6.1625 -1.2659 0.6521 C.ar 1 UNK 0.0802 17 C14 7.3542 -1.8765 0.2440 C.ar 1 UNK 0.0610 18 C15 7.3327 -3.1104 -0.4094 C.ar 1 UNK -0.0419 19 C16 6.1159 -3.7538 -0.6380 C.ar 1 UNK -0.0585 20 C17 4.9278 -3.1288 -0.2553 C.ar 1 UNK -0.0391 21 Cl 8.8980 -1.1068 0.5473 Cl 1 UNK -0.0820 22 Cl1 6.2603 0.2376 1.5516 Cl 1 UNK -0.0801 23 N2 -5.1050 2.3880 -0.1755 N.am 1 UNK -0.2964 24 C18 -6.3325 2.2116 0.3562 C.2 1 UNK 0.3019 25 N3 -6.5361 2.6123 1.6301 N.am 1 UNK -0.2917 26 O -7.2329 1.7044 -0.2949 O.2 1 UNK -0.2527 27 C19 -7.8484 2.4336 2.2253 C.3 1 UNK 0.0043 28 C20 -5.4367 3.2088 2.3675 C.3 1 UNK 0.0043 29 H -4.6646 0.1203 -2.6386 H 1 UNK 0.0283 30 H1 -5.7525 0.0306 -1.2690 H 1 UNK 0.0283 31 H2 -5.6295 2.3221 -2.1705 H 1 UNK 0.0499 32 H3 -3.5116 3.5948 -1.9331 H 1 UNK 0.0283 33 H4 -3.3300 2.2422 -3.0309 H 1 UNK 0.0283 34 H5 -2.5037 2.2647 -0.1238 H 1 UNK 0.0269 35 H6 -1.4174 2.3574 -1.4925 H 1 UNK 0.0269 36 H7 -2.1617 0.1430 -2.2471 H 1 UNK 0.0303 37 H8 -3.6605 -1.2062 -0.8230 H 1 UNK 0.0269 38 H9 -3.8396 0.1476 0.2699 H 1 UNK 0.0269 39 H10 -1.2505 -1.1966 -0.3354 H 1 UNK 0.0319 40 H11 -1.3084 0.2500 0.6483 H 1 UNK 0.0319 41 H12 0.2022 1.3775 -0.9690 H 1 UNK 0.0814 42 H13 0.3049 -0.1131 -1.8794 H 1 UNK 0.0814 43 H14 0.9803 -0.0068 0.9541 H 1 UNK 0.2034 44 H15 2.2849 1.6420 -0.1938 H 1 UNK 0.0830 45 H16 2.7845 0.3961 -1.3138 H 1 UNK 0.0830 46 H17 3.3267 0.4633 1.6593 H 1 UNK 0.0516 47 H18 4.5086 0.6292 0.3839 H 1 UNK 0.0516 48 H19 2.1796 -2.0334 1.7594 H 1 UNK 0.0516 49 H20 2.7854 -3.1205 0.5342 H 1 UNK 0.0516 50 H21 1.7859 -1.7747 -1.2271 H 1 UNK 0.0830 51 H22 0.5511 -2.1287 -0.0411 H 1 UNK 0.0830 52 H23 8.2146 -3.5454 -0.7225 H 1 UNK 0.0633 53 H24 6.0945 -4.6833 -1.0859 H 1 UNK 0.0619 54 H25 4.0287 -3.6073 -0.4219 H 1 UNK 0.0636 55 H26 -4.3896 2.8052 0.3568 H 1 UNK 0.1505 56 H27 -8.5044 1.9791 1.5126 H 1 UNK 0.0429 57 H28 -8.2412 3.3857 2.5151 H 1 UNK 0.0429 58 H29 -7.7666 1.8043 3.0868 H 1 UNK 0.0429 59 H30 -4.5674 3.2446 1.7447 H 1 UNK 0.0429 60 H31 -5.2290 2.6200 3.2364 H 1 UNK 0.0429 61 H32 -5.7036 4.2014 2.6648 H 1 UNK 0.0429 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 23 1 5 3 4 1 6 4 5 1 7 5 6 1 8 5 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 9 14 1 13 10 11 1 14 11 12 1 15 12 13 1 16 12 15 1 17 13 14 1 18 15 16 ar 19 15 20 ar 20 16 17 ar 21 16 22 1 22 17 18 ar 23 17 21 1 24 18 19 ar 25 19 20 ar 26 23 24 am 27 24 25 am 28 24 26 2 29 25 27 1 30 25 28 1 31 1 29 1 32 1 30 1 33 2 31 1 34 3 32 1 35 3 33 1 36 4 34 1 37 4 35 1 38 5 36 1 39 6 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 8 42 1 45 9 43 1 46 10 44 1 47 10 45 1 48 11 46 1 49 11 47 1 50 13 48 1 51 13 49 1 52 14 50 1 53 14 51 1 54 18 52 1 55 19 53 1 56 20 54 1 57 23 55 1 58 27 56 1 59 27 57 1 60 27 58 1 61 28 59 1 62 28 60 1 63 28 61 1 @MOLECULE FDBD01374 73 77 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.2285 -5.5689 0.1795 Cl 1 UNK -0.1217 2 F 6.9974 4.2057 0.1866 F 1 UNK -0.2455 3 O -7.2205 2.4999 -0.7070 O.2 1 UNK -0.2526 4 N -3.0964 0.0797 -0.4966 N.4 1 UNK 0.2364 5 N1 3.1439 0.2697 -0.0067 N.4 1 UNK 0.2400 6 N2 -6.6691 0.5198 0.4518 N.am 1 UNK -0.2791 7 N3 -8.8323 0.9276 -0.0647 N.am 1 UNK -0.2977 8 C -0.3400 -0.8930 -0.2470 C.3 1 UNK -0.0233 9 C1 -1.1105 -0.2834 0.9355 C.3 1 UNK -0.0091 10 C2 -0.9109 -0.3606 -1.5714 C.3 1 UNK -0.0091 11 C3 -2.6200 -0.4807 0.7753 C.3 1 UNK -0.0316 12 C4 -2.4276 -0.5554 -1.6402 C.3 1 UNK -0.0316 13 C5 1.1549 -0.6954 -0.1342 C.3 1 UNK 0.0104 14 C6 -4.5477 -0.0657 -0.6078 C.3 1 UNK -0.0157 15 C7 2.1328 -1.7188 -0.0260 C.3 1 UNK 0.0113 16 C8 -5.2394 0.6271 0.5570 C.3 1 UNK 0.0563 17 C9 1.8017 0.5151 -0.1200 C.3 1 UNK -0.0278 18 C10 3.3752 -1.0862 0.0531 C.3 1 UNK -0.0172 19 C11 -7.3976 -0.6464 0.9203 C.3 1 UNK 0.0319 20 C12 2.0849 -3.1266 0.0128 C.3 1 UNK -0.0283 21 C13 -8.8604 -0.3095 0.6732 C.3 1 UNK 0.0289 22 C14 4.5770 -1.7937 0.1696 C.3 1 UNK -0.0080 23 C15 4.1207 1.2680 0.0422 C.3 1 UNK -0.0204 24 C16 -7.5306 1.4445 -0.1704 C.2 1 UNK 0.3025 25 C17 3.2790 -3.8473 0.1291 C.3 1 UNK 0.0346 26 C18 4.5047 -3.1891 0.2063 C.3 1 UNK -0.0316 27 C19 3.8068 2.5043 0.5880 C.3 1 UNK -0.0070 28 C20 5.3890 1.0065 -0.4562 C.3 1 UNK -0.0070 29 C21 4.7820 3.5005 0.6365 C.3 1 UNK -0.0167 30 C22 6.3641 2.0026 -0.4076 C.3 1 UNK -0.0167 31 C23 6.0606 3.2497 0.1387 C.3 1 UNK 0.1014 32 H -2.8650 1.0730 -0.5088 H 1 UNK 0.2034 33 H1 3.9381 0.9090 0.0236 H 1 UNK 0.2039 34 H2 -9.6297 1.3588 -0.4487 H 1 UNK 0.1503 35 H3 -0.4809 -1.9535 -0.2255 H 1 UNK 0.0309 36 H4 -0.8992 0.7643 0.9865 H 1 UNK 0.0320 37 H5 -0.7984 -0.7761 1.8326 H 1 UNK 0.0320 38 H6 -0.4546 -0.8861 -2.3842 H 1 UNK 0.0320 39 H7 -0.7013 0.6868 -1.6332 H 1 UNK 0.0320 40 H8 -2.8398 -1.5276 0.7997 H 1 UNK 0.0814 41 H9 -3.1153 0.0272 1.5763 H 1 UNK 0.0814 42 H10 -2.7949 -0.1194 -2.5457 H 1 UNK 0.0814 43 H11 -2.6363 -1.6046 -1.6153 H 1 UNK 0.0814 44 H12 0.1038 -0.8816 -0.2075 H 1 UNK 0.0360 45 H13 -4.7998 -1.1056 -0.5999 H 1 UNK 0.0830 46 H14 -4.8731 0.3838 -1.5226 H 1 UNK 0.0830 47 H15 1.3945 -2.4925 -0.0612 H 1 UNK 0.0361 48 H16 -4.9218 0.1722 1.4719 H 1 UNK 0.0518 49 H17 -4.9755 1.6639 0.5392 H 1 UNK 0.0518 50 H18 1.6036 1.0446 -1.0285 H 1 UNK 0.0817 51 H19 1.4599 1.1125 0.6993 H 1 UNK 0.0817 52 H20 4.4323 -1.2257 0.1425 H 1 UNK 0.0854 53 H21 -7.2185 -0.8102 1.9624 H 1 UNK 0.0480 54 H22 -7.0968 -1.5418 0.4177 H 1 UNK 0.0480 55 H23 1.6123 -3.4484 -0.8916 H 1 UNK 0.0284 56 H24 1.5696 -3.3387 0.9262 H 1 UNK 0.0284 57 H25 -9.3332 -1.0797 0.1003 H 1 UNK 0.0478 58 H26 -9.4153 -0.2245 1.5841 H 1 UNK 0.0478 59 H27 5.0507 -1.4736 1.0741 H 1 UNK 0.0320 60 H28 5.1113 -1.5725 -0.7307 H 1 UNK 0.0320 61 H29 4.8585 2.0413 0.0937 H 1 UNK 0.0851 62 H30 3.5269 -2.8153 -0.0068 H 1 UNK 0.0465 63 H31 4.9553 -3.4927 1.1281 H 1 UNK 0.0281 64 H32 4.9818 -3.4731 -0.7083 H 1 UNK 0.0281 65 H33 3.4906 2.3289 1.5950 H 1 UNK 0.0321 66 H34 3.0768 2.8994 -0.0872 H 1 UNK 0.0321 67 H35 5.2699 0.7373 -1.4849 H 1 UNK 0.0321 68 H36 5.7671 0.2519 0.2014 H 1 UNK 0.0321 69 H37 4.8984 3.7689 1.6657 H 1 UNK 0.0295 70 H38 4.4022 4.2490 -0.0271 H 1 UNK 0.0295 71 H39 6.6797 2.1753 -1.4153 H 1 UNK 0.0295 72 H40 7.0877 1.6054 0.2732 H 1 UNK 0.0295 73 H41 5.7408 3.6481 -0.8015 H 1 UNK 0.0651 @BOND 1 1 25 1 2 2 31 1 3 3 24 2 4 4 11 1 5 4 12 1 6 4 14 1 7 5 17 1 8 5 18 1 9 5 23 1 10 6 16 1 11 6 19 1 12 6 24 am 13 7 21 1 14 7 24 am 15 8 9 1 16 8 10 1 17 8 13 1 18 9 11 1 19 10 12 1 20 13 15 1 21 13 17 1 22 14 16 1 23 15 18 1 24 15 20 1 25 18 22 1 26 19 21 1 27 20 25 1 28 22 26 1 29 23 27 1 30 23 28 1 31 25 26 1 32 27 29 1 33 28 30 1 34 29 31 1 35 30 31 1 36 4 32 1 37 5 33 1 38 7 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 17 50 1 55 17 51 1 56 18 52 1 57 19 53 1 58 19 54 1 59 20 55 1 60 20 56 1 61 21 57 1 62 21 58 1 63 22 59 1 64 22 60 1 65 23 61 1 66 25 62 1 67 26 63 1 68 26 64 1 69 27 65 1 70 27 66 1 71 28 67 1 72 28 68 1 73 29 69 1 74 29 70 1 75 30 71 1 76 30 72 1 77 31 73 1 @MOLECULE FDBD01375 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.4732 -2.0125 0.1703 S.O2 1 UNK 0.0738 2 S1 2.5055 1.2704 -1.5949 S.2 1 UNK -0.0594 3 O 0.0415 -3.2030 -0.5525 O.2 1 UNK -0.1499 4 O1 0.9030 -2.1497 1.5565 O.2 1 UNK -0.1499 5 N 1.7180 -1.2522 -0.7466 N.pl3 1 UNK -0.1938 6 N1 -3.9504 1.9540 -0.0676 N.pl3 1 UNK -0.3580 7 N2 2.1294 0.5233 0.8511 N.ar 1 UNK -0.2321 8 C -0.8256 -0.8476 0.1005 C.ar 1 UNK 0.1087 9 C1 -1.7623 -0.9086 -0.9314 C.ar 1 UNK -0.0333 10 C2 -0.9265 0.1440 1.0763 C.ar 1 UNK -0.0333 11 C3 -2.9007 1.0135 -0.0118 C.ar 1 UNK 0.0247 12 C4 -2.7998 0.0220 -0.9876 C.ar 1 UNK -0.0392 13 C5 -1.9642 1.0746 1.0202 C.ar 1 UNK -0.0392 14 C6 2.0861 0.0946 -0.4020 C.ar 1 UNK 0.1774 15 C7 2.7596 2.4271 -0.3543 C.ar 1 UNK -0.0030 16 C8 2.5131 1.8499 0.8738 C.ar 1 UNK 0.0369 17 H 2.1644 -1.7261 -1.4851 H 1 UNK 0.1757 18 H1 -4.6115 1.9112 -0.7958 H 1 UNK 0.1423 19 H2 -4.0219 2.6533 0.6217 H 1 UNK 0.1423 20 H3 -1.6876 -1.6423 -1.6533 H 1 UNK 0.0638 21 H4 -0.2335 0.1892 1.8397 H 1 UNK 0.0638 22 H5 -3.4927 -0.0231 -1.7511 H 1 UNK 0.0636 23 H6 -2.0390 1.8082 1.7422 H 1 UNK 0.0636 24 H7 3.0522 3.4054 -0.5039 H 1 UNK 0.0710 25 H8 2.6095 2.3770 1.7558 H 1 UNK 0.0835 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 8 1 5 2 14 ar 6 2 15 ar 7 5 14 1 8 6 11 1 9 7 14 ar 10 7 16 ar 11 8 9 ar 12 8 10 ar 13 9 12 ar 14 10 13 ar 15 11 12 ar 16 11 13 ar 17 15 16 ar 18 5 17 1 19 6 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 15 24 1 26 16 25 1 @MOLECULE FDBD01376 41 44 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.4556 1.2067 -0.1194 N.pl3 1 UNK -0.3126 2 N1 3.3078 1.1031 -0.0583 N.4 1 UNK 0.2357 3 C 1.1406 -0.0413 -0.5301 C.3 1 UNK 0.0891 4 C1 2.5114 -0.1084 0.1880 C.3 1 UNK -0.0089 5 C2 1.2447 2.4337 -0.2841 C.3 1 UNK 0.0531 6 C3 0.4318 -1.3819 -0.3342 C.ar 1 UNK -0.0186 7 C4 2.5917 2.2885 0.4238 C.3 1 UNK -0.0160 8 C5 -0.9324 1.3301 -0.1324 C.ar 1 UNK 0.0340 9 C6 -0.5275 -1.6453 0.6623 C.ar 1 UNK -0.0379 10 C7 -1.0545 -0.5471 1.5446 C.3 1 UNK -0.0003 11 C8 -1.7227 0.5079 0.6986 C.ar 1 UNK -0.0220 12 C9 4.6166 0.9976 0.5863 C.3 1 UNK -0.0430 13 C10 0.8223 -2.4435 -1.1776 C.ar 1 UNK -0.0563 14 C11 -1.5963 2.2872 -0.9219 C.ar 1 UNK -0.0404 15 C12 -1.0607 -2.9398 0.7968 C.ar 1 UNK -0.0579 16 C13 -3.1207 0.6389 0.7170 C.ar 1 UNK -0.0565 17 C14 0.2843 -3.7227 -1.0375 C.ar 1 UNK -0.0614 18 C15 -0.6555 -3.9719 -0.0463 C.ar 1 UNK -0.0615 19 C16 -2.9873 2.4160 -0.8976 C.ar 1 UNK -0.0600 20 C17 -3.7492 1.5922 -0.0781 C.ar 1 UNK -0.0614 21 H 3.4528 1.1971 -1.0636 H 1 UNK 0.2032 22 H1 1.1907 0.0540 -1.5947 H 1 UNK 0.0603 23 H2 2.3481 -0.2093 1.2406 H 1 UNK 0.0836 24 H3 3.0510 -0.9490 -0.1956 H 1 UNK 0.0836 25 H4 0.7096 3.2584 0.1383 H 1 UNK 0.0517 26 H5 1.4128 2.6057 -1.3267 H 1 UNK 0.0517 27 H6 3.1844 3.1585 0.2322 H 1 UNK 0.0830 28 H7 2.4175 2.1806 1.4740 H 1 UNK 0.0830 29 H8 -0.2441 -0.1071 2.0874 H 1 UNK 0.0362 30 H9 -1.7670 -0.9549 2.2308 H 1 UNK 0.0362 31 H10 4.4864 0.8980 1.6437 H 1 UNK 0.0778 32 H11 5.1884 1.8778 0.3787 H 1 UNK 0.0778 33 H12 5.1323 0.1398 0.2081 H 1 UNK 0.0778 34 H13 1.5225 -2.2694 -1.9155 H 1 UNK 0.0621 35 H14 -1.0431 2.9082 -1.5329 H 1 UNK 0.0636 36 H15 -1.7619 -3.1276 1.5303 H 1 UNK 0.0620 37 H16 -3.6854 0.0243 1.3240 H 1 UNK 0.0621 38 H17 0.5840 -4.4820 -1.6689 H 1 UNK 0.0618 39 H18 -1.0522 -4.9180 0.0653 H 1 UNK 0.0618 40 H19 -3.4496 3.1241 -1.4892 H 1 UNK 0.0618 41 H20 -4.7767 1.6870 -0.0593 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 5 1 3 1 8 1 4 2 4 1 5 2 7 1 6 2 12 1 7 3 4 1 8 3 6 1 9 5 7 1 10 6 9 ar 11 6 13 ar 12 8 11 ar 13 8 14 ar 14 9 10 1 15 9 15 ar 16 10 11 1 17 11 16 ar 18 13 17 ar 19 14 19 ar 20 15 18 ar 21 16 20 ar 22 17 18 ar 23 19 20 ar 24 2 21 1 25 3 22 1 26 4 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 7 27 1 31 7 28 1 32 10 29 1 33 10 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 @MOLECULE FDBD01377 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.2704 -2.2101 -0.5464 S.O2 1 UNK 0.0735 2 O -2.2402 -2.8688 -1.4135 O.2 1 UNK -0.1499 3 O1 -0.7741 -2.9255 0.6228 O.2 1 UNK -0.1499 4 O2 2.1346 2.6207 -1.3056 O.3 1 UNK -0.4795 5 O3 3.3896 -0.7487 1.6176 O.3 1 UNK -0.4656 6 N 0.0584 -1.7026 -1.5186 N.pl3 1 UNK -0.1992 7 N1 1.7389 -1.2220 0.0647 N.ar 1 UNK -0.1785 8 N2 -3.6388 2.9439 1.2372 N.pl3 1 UNK -0.3580 9 N3 2.7779 0.9498 0.1681 N.ar 1 UNK -0.1595 10 C -1.9667 -0.6973 -0.0221 C.ar 1 UNK 0.1087 11 C1 -2.9601 -0.0850 -0.7863 C.ar 1 UNK -0.0333 12 C2 -1.5287 -0.1004 1.1599 C.ar 1 UNK -0.0333 13 C3 0.9905 -0.7641 -0.9542 C.ar 1 UNK 0.1482 14 C4 -3.0778 1.7211 0.8141 C.ar 1 UNK 0.0247 15 C5 -3.5157 1.1241 -0.3681 C.ar 1 UNK -0.0392 16 C6 -2.0844 1.1088 1.5780 C.ar 1 UNK -0.0392 17 C7 1.0671 0.5091 -1.4666 C.ar 1 UNK 0.0414 18 C8 1.9907 1.3341 -0.8581 C.ar 1 UNK 0.2222 19 C9 2.6024 -0.3224 0.5732 C.ar 1 UNK 0.3225 20 C10 3.1014 3.4258 -0.6412 C.3 1 UNK 0.0804 21 C11 3.2053 -2.0906 2.0450 C.3 1 UNK 0.0819 22 H 0.1762 -2.0452 -2.4340 H 1 UNK 0.1752 23 H1 -4.3400 3.3764 0.6983 H 1 UNK 0.1423 24 H2 -3.3292 3.3650 2.0715 H 1 UNK 0.1423 25 H3 -3.2840 -0.5266 -1.6610 H 1 UNK 0.0638 26 H4 -0.7936 -0.5533 1.7251 H 1 UNK 0.0638 27 H5 -4.2508 1.5770 -0.9333 H 1 UNK 0.0636 28 H6 -1.7604 1.5504 2.4527 H 1 UNK 0.0636 29 H7 0.4757 0.8256 -2.2509 H 1 UNK 0.0706 30 H8 3.1167 4.4010 -1.0814 H 1 UNK 0.0660 31 H9 4.0673 2.9757 -0.7376 H 1 UNK 0.0660 32 H10 2.8472 3.5062 0.3951 H 1 UNK 0.0660 33 H11 3.8698 -2.3008 2.8569 H 1 UNK 0.0661 34 H12 3.4131 -2.7554 1.2327 H 1 UNK 0.0661 35 H13 2.1941 -2.2266 2.3674 H 1 UNK 0.0661 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 10 1 5 4 18 1 6 4 20 1 7 5 19 1 8 5 21 1 9 6 13 1 10 7 13 ar 11 7 19 ar 12 8 14 1 13 9 18 ar 14 9 19 ar 15 10 11 ar 16 10 12 ar 17 11 15 ar 18 12 16 ar 19 13 17 ar 20 14 15 ar 21 14 16 ar 22 17 18 ar 23 6 22 1 24 8 23 1 25 8 24 1 26 11 25 1 27 12 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 20 30 1 32 20 31 1 33 20 32 1 34 21 33 1 35 21 34 1 36 21 35 1 @MOLECULE FDBD01378 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.4080 2.1982 -1.0440 S.3 1 UNK -0.1761 2 O -1.3703 -1.5653 -0.9730 O.co2 1 UNK -0.5479 3 O1 -2.6361 -0.8563 0.7693 O.co2 1 UNK -0.5479 4 O2 2.3902 0.1470 1.2616 O.2 1 UNK -0.2761 5 N 0.7320 -0.1767 -0.3405 N.am 1 UNK -0.3068 6 C -0.4109 0.0695 0.5030 C.3 1 UNK 0.0713 7 C1 -0.7835 1.5538 0.5436 C.3 1 UNK 0.0144 8 C2 -1.5910 -0.8129 0.1315 C.2 1 UNK 0.0627 9 C3 2.0401 -0.1164 0.1142 C.2 1 UNK 0.2104 10 C4 3.0374 -0.4408 -0.9656 C.3 1 UNK 0.0122 11 H -1.7109 3.5173 -0.9102 H 1 UNK 0.1017 12 H1 0.5756 -0.3988 -1.2868 H 1 UNK 0.1493 13 H2 -0.1291 -0.2011 1.4991 H 1 UNK 0.0568 14 H3 -1.5421 1.6912 1.2855 H 1 UNK 0.0396 15 H4 0.1119 2.0943 0.7693 H 1 UNK 0.0396 16 H5 4.0281 -0.3807 -0.5658 H 1 UNK 0.0322 17 H6 2.9338 0.2587 -1.7686 H 1 UNK 0.0322 18 H7 2.8592 -1.4310 -1.3299 H 1 UNK 0.0322 @BOND 1 1 7 1 2 2 8 ar 3 3 8 ar 4 4 9 2 5 5 6 1 6 5 9 am 7 6 7 1 8 6 8 1 9 9 10 1 10 1 11 1 11 5 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 10 16 1 16 10 17 1 17 10 18 1 @MOLECULE FDBD01379 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.3032 1.4364 -2.6032 Cl 1 UNK -0.0766 2 Cl1 6.7197 -2.6160 0.0261 Cl 1 UNK -0.0835 3 Cl2 3.8866 5.1137 0.3505 Cl 1 UNK -0.0835 4 O -3.0396 -2.3226 0.0081 O.2 1 UNK -0.2671 5 N -4.8122 -0.2373 0.0576 N.3 1 UNK -0.2268 6 N1 -3.4424 -0.0520 0.0906 N.am 1 UNK -0.2429 7 N2 0.5444 0.2627 0.1008 N.4 1 UNK -0.0673 8 N3 -0.7943 0.3821 0.1035 N.4 1 UNK -0.1516 9 C -7.5863 0.6648 0.0054 C.3 1 UNK -0.0506 10 C1 -6.8825 0.1321 -1.2383 C.3 1 UNK -0.0386 11 C2 -6.9389 0.1050 1.2676 C.3 1 UNK -0.0386 12 C3 -5.3717 0.3573 -1.1618 C.3 1 UNK 0.0167 13 C4 -5.4260 0.3305 1.2637 C.3 1 UNK 0.0167 14 C5 -2.6202 -1.1665 0.0618 C.2 1 UNK 0.2797 15 C6 -1.1778 -0.8793 0.0708 C.3 1 UNK 0.1688 16 C7 -0.1484 -1.8082 0.0471 C.3 1 UNK 0.0576 17 C8 0.9824 -1.0287 0.0673 C.3 1 UNK 0.2506 18 C9 2.3765 -1.4137 0.0572 C.3 1 UNK 0.0494 19 C10 -0.2319 -3.2800 0.0090 C.3 1 UNK -0.0310 20 C11 1.3360 1.4124 0.1302 C.3 1 UNK 0.2566 21 C12 3.0448 -1.5671 -1.1551 C.3 1 UNK -0.0468 22 C13 3.0448 -1.6302 1.2600 C.3 1 UNK -0.0468 23 C14 1.7438 2.0361 -1.0425 C.3 1 UNK 0.1160 24 C15 1.7069 1.9188 1.3704 C.3 1 UNK 0.0153 25 C16 4.3892 -1.9391 -1.1647 C.3 1 UNK -0.0426 26 C17 4.3892 -2.0021 1.2504 C.3 1 UNK -0.0426 27 C18 2.5344 3.1833 -0.9747 C.3 1 UNK -0.0185 28 C19 2.4975 3.0659 1.4382 C.3 1 UNK -0.0370 29 C20 5.0614 -2.1566 0.0380 C.3 1 UNK 0.0410 30 C21 2.9114 3.6981 0.2657 C.3 1 UNK 0.0428 31 H -3.0591 0.8538 0.1337 H 1 UNK 0.1696 32 H1 -1.3448 1.1980 0.1244 H 1 UNK 0.2373 33 H2 -8.6157 0.3739 -0.0209 H 1 UNK 0.0266 34 H3 -7.5043 1.7316 0.0188 H 1 UNK 0.0266 35 H4 -7.2670 0.6374 -2.0996 H 1 UNK 0.0278 36 H5 -7.0640 -0.9203 -1.3041 H 1 UNK 0.0278 37 H6 -7.1345 -0.9455 1.3230 H 1 UNK 0.0278 38 H7 -7.3536 0.6127 2.1133 H 1 UNK 0.0278 39 H8 -4.9074 -0.0917 -2.0148 H 1 UNK 0.0443 40 H9 -5.1846 1.4107 -1.1441 H 1 UNK 0.0443 41 H10 -5.2289 1.3817 1.2947 H 1 UNK 0.0443 42 H11 -5.0070 -0.1552 2.1201 H 1 UNK 0.0443 43 H12 -1.2593 -3.5789 0.0012 H 1 UNK 0.0280 44 H13 0.2515 -3.6871 0.8724 H 1 UNK 0.0280 45 H14 0.2515 -3.6419 -0.8743 H 1 UNK 0.0280 46 H15 2.5465 -1.4059 -2.0443 H 1 UNK 0.0626 47 H16 2.5464 -1.5157 2.1564 H 1 UNK 0.0626 48 H17 1.3991 1.4488 2.2360 H 1 UNK 0.0685 49 H18 4.8865 -2.0534 -2.0617 H 1 UNK 0.0632 50 H19 4.8865 -2.1629 2.1403 H 1 UNK 0.0632 51 H20 2.8404 3.6511 -1.8422 H 1 UNK 0.0649 52 H21 2.7763 3.4469 2.3559 H 1 UNK 0.0634 @BOND 1 1 23 1 2 2 29 1 3 3 30 1 4 4 14 2 5 5 6 1 6 5 12 1 7 5 13 1 8 6 14 am 9 7 8 1 10 7 17 1 11 7 20 1 12 8 15 1 13 9 10 1 14 9 11 1 15 10 12 1 16 11 13 1 17 14 15 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 21 1 23 18 22 1 24 20 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 23 27 1 29 24 28 1 30 25 29 1 31 26 29 1 32 27 30 1 33 28 30 1 34 6 31 1 35 8 32 1 36 9 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 21 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 28 52 1 @MOLECULE FDBD01380 72 73 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.3572 2.2287 2.9599 S.3 1 UNK -0.0908 2 S1 1.7608 0.2803 3.1915 S.3 1 UNK -0.0928 3 O -1.9326 -1.5767 0.5757 O.3 1 UNK -0.4554 4 O1 2.8431 1.0163 -2.5871 O.2 1 UNK -0.2738 5 O2 1.6525 -2.1184 0.7284 O.2 1 UNK -0.2757 6 O3 -3.8030 -2.6046 -0.2949 O.2 1 UNK -0.2487 7 O4 1.3090 4.0253 0.2227 O.2 1 UNK -0.2734 8 O5 -1.7261 0.6067 -1.9549 O.2 1 UNK -0.2688 9 N 1.5153 -1.8719 -1.5694 N.am 1 UNK -0.3036 10 N1 2.6317 0.6638 -0.3057 N.am 1 UNK -0.3017 11 N2 -2.8274 0.8625 0.0869 N.am 1 UNK -0.2971 12 N3 0.3062 2.0158 -0.4102 N.am 1 UNK -0.2801 13 C 2.8118 -1.2566 -1.8327 C.3 1 UNK 0.1017 14 C1 3.9916 -1.9106 -1.1211 C.3 1 UNK -0.0197 15 C2 -3.8076 -0.2054 -0.0437 C.3 1 UNK 0.1230 16 C3 -4.6887 -0.0458 -1.2782 C.3 1 UNK -0.0178 17 C4 2.7582 0.2512 -1.6248 C.2 1 UNK 0.2342 18 C5 5.3149 -1.3162 -1.6048 C.3 1 UNK -0.0605 19 C6 3.9808 -3.4255 -1.3313 C.3 1 UNK -0.0605 20 C7 -1.2594 -2.8420 0.7489 C.3 1 UNK 0.1295 21 C8 -0.2732 -3.0373 -0.4171 C.3 1 UNK 0.0647 22 C9 2.6985 2.0707 0.0791 C.3 1 UNK 0.1095 23 C10 1.0469 -2.2729 -0.3279 C.2 1 UNK 0.2175 24 C11 -3.1864 -1.5948 0.0308 C.2 1 UNK 0.3285 25 C12 -4.8639 1.4309 -1.6248 C.3 1 UNK -0.0605 26 C13 -6.0455 -0.7108 -1.0588 C.3 1 UNK -0.0605 27 C14 3.3840 2.2584 1.4406 C.3 1 UNK 0.0309 28 C15 -0.6458 -3.0034 2.1181 C.2 1 UNK -0.0474 29 C16 1.3647 2.8230 -0.0312 C.2 1 UNK 0.2385 30 C17 -1.9056 1.1933 -0.8919 C.2 1 UNK 0.2586 31 C18 -1.0274 2.3312 -0.5008 C.2 1 UNK 0.0917 32 C19 -0.4769 -2.1306 3.1240 C.2 1 UNK -0.0837 33 C20 -0.8695 -0.6845 3.2014 C.3 1 UNK -0.0248 34 C21 0.0771 0.2827 2.4839 C.3 1 UNK 0.0074 35 C22 -1.6054 3.5197 -0.2880 C.2 1 UNK -0.0608 36 C23 -0.8597 4.7473 0.1076 C.3 1 UNK -0.0446 37 H 0.9210 -2.0148 -2.3412 H 1 UNK 0.1495 38 H1 2.4923 -0.0148 0.3938 H 1 UNK 0.1495 39 H2 -2.8193 1.3819 0.9232 H 1 UNK 0.1499 40 H3 0.5412 1.0896 -0.6471 H 1 UNK 0.1550 41 H4 3.0102 -1.4409 -2.8679 H 1 UNK 0.0597 42 H5 3.8952 -1.7138 -0.0738 H 1 UNK 0.0318 43 H6 -4.4474 -0.1121 0.8089 H 1 UNK 0.0617 44 H7 -4.2062 -0.5298 -2.1015 H 1 UNK 0.0319 45 H8 5.4285 -1.5038 -2.6521 H 1 UNK 0.0233 46 H9 6.1250 -1.7682 -1.0715 H 1 UNK 0.0233 47 H10 5.3171 -0.2607 -1.4292 H 1 UNK 0.0233 48 H11 4.0765 -3.6415 -2.3749 H 1 UNK 0.0233 49 H12 3.0597 -3.8297 -0.9664 H 1 UNK 0.0233 50 H13 4.7987 -3.8652 -0.7996 H 1 UNK 0.0233 51 H14 -1.9765 -3.6353 0.7119 H 1 UNK 0.0784 52 H15 -0.7668 -2.7302 -1.3154 H 1 UNK 0.0398 53 H16 -0.0038 -4.0725 -0.3901 H 1 UNK 0.0398 54 H17 3.3216 2.5383 -0.6544 H 1 UNK 0.0603 55 H18 -5.3457 1.9333 -0.8122 H 1 UNK 0.0233 56 H19 -5.4637 1.5217 -2.5062 H 1 UNK 0.0233 57 H20 -3.9050 1.8726 -1.7989 H 1 UNK 0.0233 58 H21 -6.5449 -0.2400 -0.2379 H 1 UNK 0.0233 59 H22 -5.9030 -1.7488 -0.8417 H 1 UNK 0.0233 60 H23 -6.6394 -0.6096 -1.9430 H 1 UNK 0.0233 61 H24 4.1103 1.4786 1.5369 H 1 UNK 0.0407 62 H25 3.7617 3.2588 1.4038 H 1 UNK 0.0407 63 H26 -0.2936 -3.9530 2.3163 H 1 UNK 0.0605 64 H27 -0.0106 -2.5080 3.9637 H 1 UNK 0.0570 65 H28 -0.9086 -0.4060 4.2338 H 1 UNK 0.0315 66 H29 -1.8131 -0.6038 2.7035 H 1 UNK 0.0315 67 H30 0.1387 -0.0003 1.4538 H 1 UNK 0.0387 68 H31 -0.3204 1.2692 2.6014 H 1 UNK 0.0387 69 H32 -2.6284 3.5898 -0.4049 H 1 UNK 0.0589 70 H33 0.1828 4.5206 0.1891 H 1 UNK 0.0272 71 H34 -1.2235 5.0971 1.0511 H 1 UNK 0.0272 72 H35 -1.0029 5.5059 -0.6333 H 1 UNK 0.0272 @BOND 1 1 2 1 2 1 27 1 3 2 34 1 4 3 20 1 5 3 24 1 6 4 17 2 7 5 23 2 8 6 24 2 9 7 29 2 10 8 30 2 11 9 13 1 12 9 23 am 13 10 17 am 14 10 22 1 15 11 15 1 16 11 30 am 17 12 29 am 18 12 31 1 19 13 14 1 20 13 17 1 21 14 18 1 22 14 19 1 23 15 16 1 24 15 24 1 25 16 25 1 26 16 26 1 27 20 21 1 28 20 28 1 29 21 23 1 30 22 27 1 31 22 29 1 32 28 32 2 33 30 31 1 34 31 35 2 35 32 33 1 36 33 34 1 37 35 36 1 38 9 37 1 39 10 38 1 40 11 39 1 41 12 40 1 42 13 41 1 43 14 42 1 44 15 43 1 45 16 44 1 46 18 45 1 47 18 46 1 48 18 47 1 49 19 48 1 50 19 49 1 51 19 50 1 52 20 51 1 53 21 52 1 54 21 53 1 55 22 54 1 56 25 55 1 57 25 56 1 58 25 57 1 59 26 58 1 60 26 59 1 61 26 60 1 62 27 61 1 63 27 62 1 64 28 63 1 65 32 64 1 66 33 65 1 67 33 66 1 68 34 67 1 69 34 68 1 70 35 69 1 71 36 70 1 72 36 71 1 73 36 72 1 @MOLECULE FDBD01381 181 187 0 0 0 SMALL USER_CHARGES @ATOM 1 S 7.5683 -3.1361 3.2496 S.2 1 UNK -0.1015 2 O 8.1669 -8.2728 1.3492 O.2 1 UNK -0.2735 3 O1 8.3880 -11.1567 0.7665 O.2 1 UNK -0.2738 4 O2 8.7451 -5.5024 1.4566 O.2 1 UNK -0.2734 5 O3 4.4081 -13.2205 -1.2409 O.co2 1 UNK -0.5479 6 O4 4.0222 -13.2290 0.9494 O.co2 1 UNK -0.5479 7 O5 12.3640 -3.0048 0.2510 O.3 1 UNK -0.3927 8 O6 10.0415 -1.4271 -0.6900 O.2 1 UNK -0.2738 9 O7 11.2384 4.4651 -3.1434 O.3 1 UNK -0.3902 10 O8 8.8642 7.2261 0.6882 O.2 1 UNK -0.2735 11 O9 7.3290 8.9472 -1.1767 O.2 1 UNK -0.2735 12 O10 8.1324 5.1219 -1.5219 O.2 1 UNK -0.2738 13 O11 5.9299 0.9515 -0.0933 O.2 1 UNK -0.2741 14 O12 5.2463 12.2171 1.6967 O.2 1 UNK -0.2696 15 N 9.1977 -8.9687 -0.5223 N.am 1 UNK -0.2851 16 N1 10.6881 -6.3492 0.6736 N.am 1 UNK -0.2837 17 N2 6.5640 -11.5208 -0.5229 N.am 1 UNK -0.3058 18 N3 9.0092 -3.0799 0.4654 N.am 1 UNK -0.3005 19 N4 10.3706 6.2537 -0.6788 N.am 1 UNK -0.2859 20 N5 9.2017 9.7180 -0.1739 N.am 1 UNK -0.2884 21 N6 9.8606 -14.1030 1.4353 N.pl3 1 UNK -0.1138 22 N7 8.0842 0.3422 -0.4513 N.am 1 UNK -0.3024 23 N8 8.5109 3.1145 -0.5476 N.am 1 UNK -0.3052 24 N9 5.6759 10.4802 0.3085 N.am 1 UNK -0.2994 25 N10 11.2064 -12.3255 1.2511 N.pl3 1 UNK -0.2893 26 N11 10.2950 -13.2147 -0.6001 N.pl3 1 UNK -0.2893 27 N12 8.2756 15.6676 0.1604 N.pl3 1 UNK -0.1138 28 N13 2.7109 11.5619 2.2045 N.4 1 UNK 0.2274 29 N14 -0.6495 9.6442 -1.3276 N.pl3 1 UNK -0.1138 30 N15 7.8460 17.6727 1.0642 N.pl3 1 UNK -0.2893 31 N16 6.3432 16.7433 -0.3212 N.pl3 1 UNK -0.2893 32 N17 -2.1547 8.0594 -1.8273 N.pl3 1 UNK -0.2893 33 N18 -0.0851 7.9234 -2.6875 N.pl3 1 UNK -0.2893 34 C 9.6976 -9.2816 -2.7130 C.3 1 UNK -0.0202 35 C1 10.3895 -9.0740 -1.3455 C.3 1 UNK 0.0297 36 C2 8.4386 -10.1132 -2.3976 C.3 1 UNK -0.0212 37 C3 7.9951 -9.6301 -1.0003 C.3 1 UNK 0.1028 38 C4 10.6028 -9.9517 -3.7685 C.3 1 UNK -0.0485 39 C5 11.1460 -10.3384 -0.8851 C.3 1 UNK -0.0340 40 C6 11.2548 -11.2318 -3.2132 C.3 1 UNK -0.0527 41 C7 12.0953 -10.8582 -1.9793 C.3 1 UNK -0.0514 42 C8 9.1810 -8.3292 0.6727 C.2 1 UNK 0.2373 43 C9 7.6704 -10.8392 -0.1687 C.2 1 UNK 0.2341 44 C10 10.4035 -7.6595 1.2429 C.3 1 UNK 0.1067 45 C11 11.6239 -8.5926 1.4002 C.3 1 UNK -0.0001 46 C12 11.9212 -6.0764 -0.0449 C.3 1 UNK 0.0408 47 C13 12.9239 -7.7971 1.5035 C.ar 1 UNK -0.0405 48 C14 6.2144 -12.7192 0.2168 C.3 1 UNK 0.0627 49 C15 13.0743 -6.5970 0.8028 C.ar 1 UNK -0.0268 50 C16 9.8025 -5.3455 0.8667 C.2 1 UNK 0.2391 51 C17 7.1397 -13.8687 -0.2225 C.3 1 UNK -0.0263 52 C18 13.9681 -8.2702 2.3021 C.ar 1 UNK -0.0582 53 C19 10.1441 -3.9775 0.3377 C.3 1 UNK 0.1228 54 C20 14.2685 -5.8773 0.8849 C.ar 1 UNK -0.0568 55 C21 4.7817 -13.0838 -0.0450 C.2 1 UNK 0.0619 56 C22 7.5373 -14.7070 1.0049 C.3 1 UNK -0.0166 57 C23 15.1606 -7.5475 2.3926 C.ar 1 UNK -0.0615 58 C24 15.3123 -6.3537 1.6821 C.ar 1 UNK -0.0614 59 C25 11.3308 -3.4192 1.1478 C.3 1 UNK 0.0711 60 C26 9.0103 -15.1293 0.8599 C.3 1 UNK 0.1048 61 C27 9.0806 -1.8413 -0.0611 C.2 1 UNK 0.2343 62 C28 10.0389 8.6836 -0.7469 C.3 1 UNK 0.1025 63 C29 10.0759 4.9246 -0.1835 C.3 1 UNK 0.1047 64 C30 7.8880 -0.9557 0.1704 C.3 1 UNK 0.1038 65 C31 11.4464 9.1075 -0.2822 C.3 1 UNK -0.0243 66 C32 11.2714 4.1323 -0.7469 C.3 1 UNK 0.0018 67 C33 11.3735 6.4087 -1.7121 C.3 1 UNK 0.0416 68 C34 11.8242 4.9516 -1.9333 C.3 1 UNK 0.0731 69 C35 11.2806 10.2658 0.7264 C.3 1 UNK -0.0350 70 C36 9.7116 7.3245 -0.1853 C.2 1 UNK 0.2368 71 C37 9.8028 10.7021 0.7013 C.3 1 UNK 0.0156 72 C38 7.6736 -0.7677 1.6852 C.3 1 UNK 0.0056 73 C39 7.8812 9.7627 -0.4553 C.2 1 UNK 0.2365 74 C40 8.8154 4.3991 -0.8135 C.2 1 UNK 0.2341 75 C41 7.0677 10.8676 0.1601 C.3 1 UNK 0.0999 76 C42 10.4491 -13.2220 0.6916 C.cat 1 UNK 0.3765 77 C43 7.0479 1.2012 -0.5149 C.2 1 UNK 0.2308 78 C44 7.2012 12.1410 -0.6953 C.3 1 UNK -0.0230 79 C45 7.3202 2.5364 -1.1431 C.3 1 UNK 0.0882 80 C46 6.8895 -1.9536 2.2356 C.ar 1 UNK -0.0080 81 C47 7.7549 13.2828 0.1754 C.3 1 UNK -0.0165 82 C48 5.5405 -2.1799 1.9563 C.ar 1 UNK -0.0515 83 C49 4.8728 11.2211 1.0973 C.2 1 UNK 0.2617 84 C50 7.9135 14.5471 -0.6881 C.3 1 UNK 0.1048 85 C51 3.4491 10.7557 1.2200 C.3 1 UNK 0.0533 86 C52 5.0933 -3.3489 2.5914 C.ar 1 UNK -0.0545 87 C53 6.1087 -3.9674 3.3307 C.ar 1 UNK -0.0241 88 C54 2.7499 10.8368 -0.1500 C.3 1 UNK 0.0019 89 C55 1.3717 10.1557 -0.0629 C.3 1 UNK -0.0131 90 C56 0.6773 10.2229 -1.4349 C.3 1 UNK 0.1049 91 C57 7.4868 16.6873 0.2960 C.cat 1 UNK 0.3765 92 C58 -0.9554 8.5462 -1.9481 C.cat 1 UNK 0.3765 93 H 13.1116 -2.6532 0.7593 H 1 UNK 0.2095 94 H1 11.5166 3.5477 -3.2913 H 1 UNK 0.2098 95 H2 6.0026 -11.2115 -1.2702 H 1 UNK 0.1494 96 H3 8.1942 -3.3740 0.9329 H 1 UNK 0.1496 97 H4 8.9621 0.5909 -0.8211 H 1 UNK 0.1495 98 H5 9.0870 2.5759 0.0416 H 1 UNK 0.1492 99 H6 5.3246 9.6887 -0.1598 H 1 UNK 0.1496 100 H7 11.3282 -12.3242 2.2280 H 1 UNK 0.2546 101 H8 11.6581 -11.6479 0.6978 H 1 UNK 0.2546 102 H9 9.7232 -13.8902 -1.0315 H 1 UNK 0.2546 103 H10 10.7502 -12.5337 -1.1463 H 1 UNK 0.2546 104 H11 3.1779 11.5048 3.1095 H 1 UNK 0.2002 105 H12 1.7588 11.2060 2.2901 H 1 UNK 0.2002 106 H13 2.6841 12.5339 1.8965 H 1 UNK 0.2002 107 H14 8.7096 17.6398 1.5357 H 1 UNK 0.2546 108 H15 7.2544 18.4518 1.1745 H 1 UNK 0.2546 109 H16 6.0622 16.0022 -0.9051 H 1 UNK 0.2546 110 H17 5.7587 17.5268 -0.2044 H 1 UNK 0.2546 111 H18 -2.8205 8.5234 -1.2699 H 1 UNK 0.2546 112 H19 -2.3972 7.2267 -2.2932 H 1 UNK 0.2546 113 H20 0.8257 8.2841 -2.7852 H 1 UNK 0.2546 114 H21 -0.3372 7.0913 -3.1494 H 1 UNK 0.2546 115 H22 9.4549 -8.3430 -3.1659 H 1 UNK 0.0319 116 H23 11.0977 -8.2721 -1.3281 H 1 UNK 0.0503 117 H24 8.6700 -11.1578 -2.3806 H 1 UNK 0.0291 118 H25 7.6725 -9.9861 -3.1337 H 1 UNK 0.0291 119 H26 7.1339 -8.9954 -0.9782 H 1 UNK 0.0597 120 H27 11.3716 -9.2649 -4.0553 H 1 UNK 0.0269 121 H28 9.9998 -10.2176 -4.6115 H 1 UNK 0.0269 122 H29 10.4349 -11.1026 -0.6501 H 1 UNK 0.0283 123 H30 11.7312 -10.0850 -0.0259 H 1 UNK 0.0283 124 H31 11.8846 -11.6687 -3.9597 H 1 UNK 0.0265 125 H32 10.4992 -11.9387 -2.9408 H 1 UNK 0.0265 126 H33 12.6188 -11.7210 -1.6237 H 1 UNK 0.0266 127 H34 12.8097 -10.1039 -2.2354 H 1 UNK 0.0266 128 H35 10.1399 -7.4330 2.2549 H 1 UNK 0.0600 129 H36 11.6787 -9.2404 0.5503 H 1 UNK 0.0336 130 H37 11.5022 -9.1574 2.3008 H 1 UNK 0.0336 131 H38 12.0282 -5.0229 -0.1986 H 1 UNK 0.0514 132 H39 11.9122 -6.5559 -1.0014 H 1 UNK 0.0514 133 H40 6.3359 -12.5423 1.2651 H 1 UNK 0.0560 134 H41 8.0194 -13.4639 -0.6777 H 1 UNK 0.0288 135 H42 6.6263 -14.4897 -0.9265 H 1 UNK 0.0288 136 H43 13.8587 -9.1532 2.8250 H 1 UNK 0.0620 137 H44 10.4000 -4.0545 -0.6984 H 1 UNK 0.0618 138 H45 14.3795 -4.9966 0.3585 H 1 UNK 0.0621 139 H46 6.9175 -15.5773 1.0623 H 1 UNK 0.0297 140 H47 7.4104 -14.1295 1.8967 H 1 UNK 0.0297 141 H48 15.9305 -7.8959 2.9850 H 1 UNK 0.0618 142 H49 16.1956 -5.8239 1.7463 H 1 UNK 0.0618 143 H50 11.0044 -2.5816 1.7281 H 1 UNK 0.0580 144 H51 11.7072 -4.1789 1.8006 H 1 UNK 0.0580 145 H52 9.1693 -16.0547 1.3729 H 1 UNK 0.0693 146 H53 9.2480 -15.2536 -0.1759 H 1 UNK 0.0693 147 H54 9.9221 8.5976 -1.8070 H 1 UNK 0.0597 148 H55 9.9430 4.8739 0.8770 H 1 UNK 0.0597 149 H56 7.0285 -1.4202 -0.2660 H 1 UNK 0.0598 150 H57 12.0237 9.4352 -1.1214 H 1 UNK 0.0288 151 H58 11.9537 8.2834 0.1745 H 1 UNK 0.0288 152 H59 10.9504 3.1681 -1.0819 H 1 UNK 0.0313 153 H60 12.0216 3.9822 0.0011 H 1 UNK 0.0313 154 H61 12.1850 7.0214 -1.3789 H 1 UNK 0.0490 155 H62 11.0136 6.8906 -2.5971 H 1 UNK 0.0490 156 H63 12.8895 4.8766 -1.9991 H 1 UNK 0.0610 157 H64 11.9074 11.0861 0.4453 H 1 UNK 0.0281 158 H65 11.5609 9.9494 1.7093 H 1 UNK 0.0281 159 H66 9.3716 10.6644 1.6798 H 1 UNK 0.0465 160 H67 9.6607 11.7101 0.3718 H 1 UNK 0.0465 161 H68 7.1254 0.1346 1.8591 H 1 UNK 0.0341 162 H69 8.6224 -0.7072 2.1761 H 1 UNK 0.0341 163 H70 7.4440 11.0662 1.1418 H 1 UNK 0.0595 164 H71 6.2408 12.4168 -1.0780 H 1 UNK 0.0289 165 H72 7.8684 11.9565 -1.5112 H 1 UNK 0.0289 166 H73 7.4713 2.4120 -2.1950 H 1 UNK 0.0558 167 H74 6.4862 3.1861 -0.9783 H 1 UNK 0.0558 168 H75 8.7068 12.9998 0.5736 H 1 UNK 0.0298 169 H76 7.0791 13.4804 0.9811 H 1 UNK 0.0298 170 H77 4.9532 -1.5716 1.3646 H 1 UNK 0.0626 171 H78 8.6811 14.3881 -1.4164 H 1 UNK 0.0693 172 H79 6.9899 14.7588 -1.1852 H 1 UNK 0.0693 173 H80 3.4585 9.7401 1.5568 H 1 UNK 0.0948 174 H81 4.1291 -3.7102 2.5216 H 1 UNK 0.0623 175 H82 5.9759 -4.8389 3.8672 H 1 UNK 0.0693 176 H83 3.3475 10.3401 -0.8856 H 1 UNK 0.0326 177 H84 2.6243 11.8628 -0.4266 H 1 UNK 0.0326 178 H85 0.7709 10.6587 0.6657 H 1 UNK 0.0299 179 H86 1.4976 9.1323 0.2229 H 1 UNK 0.0299 180 H87 0.5984 11.2435 -1.7464 H 1 UNK 0.0693 181 H88 1.2504 9.6768 -2.1548 H 1 UNK 0.0693 @BOND 1 80 1 ar 2 1 87 ar 3 42 2 2 4 43 3 2 5 50 4 2 6 55 5 ar 7 55 6 ar 8 59 7 1 9 61 8 2 10 70 10 2 11 73 11 2 12 74 12 2 13 77 13 2 14 83 14 2 15 15 35 1 16 15 37 1 17 42 15 am 18 16 44 1 19 16 46 1 20 50 16 am 21 43 17 am 22 61 18 am 23 19 63 1 24 19 67 1 25 70 19 am 26 20 62 1 27 20 71 1 28 73 20 am 29 60 21 1 30 21 76 2 31 77 22 am 32 74 23 am 33 23 79 1 34 24 75 1 35 83 24 am 36 76 25 1 37 76 26 1 38 84 27 1 39 27 91 2 40 90 29 1 41 29 92 2 42 91 30 1 43 91 31 1 44 92 32 1 45 92 33 1 46 35 34 1 47 36 34 1 48 34 38 1 49 35 39 1 50 37 36 1 51 37 43 1 52 38 40 1 53 39 41 1 54 41 40 1 55 44 42 1 56 44 45 1 57 45 47 1 58 46 49 1 59 49 47 ar 60 47 52 ar 61 17 48 1 62 48 51 1 63 48 55 1 64 49 54 ar 65 51 56 1 66 52 57 ar 67 18 53 1 68 53 50 1 69 53 59 1 70 54 58 ar 71 56 60 1 72 58 57 ar 73 62 65 1 74 62 70 1 75 63 66 1 76 63 74 1 77 22 64 1 78 64 61 1 79 64 72 1 80 69 65 1 81 68 66 1 82 67 68 1 83 68 9 1 84 71 69 1 85 72 80 1 86 75 73 1 87 75 78 1 88 79 77 1 89 78 81 1 90 80 82 ar 91 81 84 1 92 82 86 ar 93 85 28 1 94 85 83 1 95 88 85 1 96 86 87 ar 97 89 88 1 98 89 90 1 99 7 93 1 100 9 94 1 101 17 95 1 102 18 96 1 103 22 97 1 104 23 98 1 105 24 99 1 106 25 100 1 107 25 101 1 108 26 102 1 109 26 103 1 110 28 104 1 111 28 105 1 112 28 106 1 113 30 107 1 114 30 108 1 115 31 109 1 116 31 110 1 117 32 111 1 118 32 112 1 119 33 113 1 120 33 114 1 121 34 115 1 122 35 116 1 123 36 117 1 124 36 118 1 125 37 119 1 126 38 120 1 127 38 121 1 128 39 122 1 129 39 123 1 130 40 124 1 131 40 125 1 132 41 126 1 133 41 127 1 134 44 128 1 135 45 129 1 136 45 130 1 137 46 131 1 138 46 132 1 139 48 133 1 140 51 134 1 141 51 135 1 142 52 136 1 143 53 137 1 144 54 138 1 145 56 139 1 146 56 140 1 147 57 141 1 148 58 142 1 149 59 143 1 150 59 144 1 151 60 145 1 152 60 146 1 153 62 147 1 154 63 148 1 155 64 149 1 156 65 150 1 157 65 151 1 158 66 152 1 159 66 153 1 160 67 154 1 161 67 155 1 162 68 156 1 163 69 157 1 164 69 158 1 165 71 159 1 166 71 160 1 167 72 161 1 168 72 162 1 169 75 163 1 170 78 164 1 171 78 165 1 172 79 166 1 173 79 167 1 174 81 168 1 175 81 169 1 176 82 170 1 177 84 171 1 178 84 172 1 179 85 173 1 180 86 174 1 181 87 175 1 182 88 176 1 183 88 177 1 184 89 178 1 185 89 179 1 186 90 180 1 187 90 181 1 @MOLECULE FDBD01382 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3962 2.2795 -0.8993 F 1 UNK -0.2049 2 F1 -2.1272 -2.3436 -0.1035 F 1 UNK -0.2049 3 O 4.0480 1.7135 0.2923 O.2 1 UNK -0.2685 4 N 0.6577 -0.4713 -0.8313 N.ar 1 UNK -0.0917 5 N1 1.0677 -1.6379 -0.3418 N.ar 1 UNK -0.0755 6 N2 2.2668 -1.4200 0.1869 N.ar 1 UNK -0.1107 7 N3 4.7326 -0.3161 1.1113 N.am 1 UNK -0.3239 8 C -0.6492 -0.3780 -1.4900 C.3 1 UNK 0.2061 9 C1 -1.7354 -0.0403 -0.5249 C.ar 1 UNK 0.0896 10 C2 1.5418 0.5263 -0.6497 C.ar 1 UNK 0.2301 11 C3 -2.0572 1.2939 -0.2760 C.ar 1 UNK 0.1354 12 C4 -2.4294 -1.0587 0.1287 C.ar 1 UNK 0.1354 13 C5 2.5717 -0.0994 0.0069 C.ar 1 UNK 0.2154 14 C6 -3.0729 1.6099 0.6264 C.ar 1 UNK -0.0258 15 C7 -3.4450 -0.7426 1.0312 C.ar 1 UNK -0.0258 16 C8 -3.7668 0.5917 1.2799 C.ar 1 UNK -0.0563 17 C9 3.7930 0.4931 0.4531 C.2 1 UNK 0.2677 18 H 0.5798 -2.4927 -0.3664 H 1 UNK 0.2617 19 H1 5.5807 0.0715 1.4271 H 1 UNK 0.1453 20 H2 4.5434 -1.2712 1.2571 H 1 UNK 0.1453 21 H3 -0.8736 -1.3185 -1.9482 H 1 UNK 0.1111 22 H4 -0.5982 0.4037 -2.2189 H 1 UNK 0.1111 23 H5 1.4647 1.5155 -0.9334 H 1 UNK 0.1426 24 H6 -3.3109 2.5971 0.8105 H 1 UNK 0.0646 25 H7 -3.9583 -1.4960 1.5149 H 1 UNK 0.0646 26 H8 -4.5183 0.8255 1.9474 H 1 UNK 0.0619 @BOND 1 1 11 1 2 2 12 1 3 3 17 2 4 4 5 ar 5 4 8 1 6 4 10 ar 7 5 6 ar 8 6 13 ar 9 7 17 am 10 8 9 1 11 9 11 ar 12 9 12 ar 13 10 13 ar 14 11 14 ar 15 12 15 ar 16 13 17 1 17 14 16 ar 18 15 16 ar 19 5 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 8 22 1 24 10 23 1 25 14 24 1 26 15 25 1 27 16 26 1 @MOLECULE FDBD01383 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5567 -3.0584 1.2702 O.2 1 UNK -0.1758 2 O1 3.6297 -2.7876 -0.7455 O.2 1 UNK -0.2142 3 N 1.2031 1.1352 -0.0999 N.pl3 1 UNK -0.2191 4 N1 0.2736 -0.9882 0.6128 N.ar 1 UNK -0.0950 5 N2 2.9351 4.0398 1.4874 N.4 1 UNK 0.2234 6 N3 1.5397 -2.9819 0.2857 N.ar 1 UNK -0.0630 7 N4 -3.7616 1.4338 2.5742 N.1 1 UNK -0.1909 8 C 2.5973 3.0789 0.4389 C.3 1 UNK 0.0125 9 C1 1.5883 2.0547 0.9742 C.3 1 UNK 0.1226 10 C2 2.0390 3.8001 -0.7956 C.3 1 UNK -0.0029 11 C3 1.6090 2.7894 -1.8591 C.3 1 UNK -0.0115 12 C4 0.6288 1.7665 -1.2887 C.3 1 UNK 0.0808 13 C5 1.2905 -0.2198 0.0349 C.ar 1 UNK 0.2819 14 C6 2.4005 -0.8335 -0.4088 C.ar 1 UNK 0.1378 15 C7 -0.9314 -0.3026 1.0867 C.3 1 UNK 0.1210 16 C8 0.3488 -2.3880 0.7622 C.ar 1 UNK 0.5804 17 C9 2.5927 -2.2915 -0.3103 C.ar 1 UNK 0.4212 18 C10 -1.9798 -0.2049 0.0165 C.ar 1 UNK 0.0099 19 C11 1.6532 -4.4301 0.4247 C.3 1 UNK 0.1447 20 C12 -3.2040 0.4109 0.2585 C.ar 1 UNK 0.0585 21 C13 -1.6987 -0.7485 -1.2337 C.ar 1 UNK -0.0538 22 C14 -4.1558 0.4840 -0.7585 C.ar 1 UNK -0.0440 23 C15 -2.6504 -0.6752 -2.2509 C.ar 1 UNK -0.0613 24 C16 -3.8789 -0.0590 -2.0132 C.ar 1 UNK -0.0605 25 C17 -3.5120 0.9757 1.5370 C.1 1 UNK 0.0996 26 H 3.3038 3.5427 2.2982 H 1 UNK 0.1998 27 H1 2.0983 4.5568 1.7572 H 1 UNK 0.1998 28 H2 3.6389 4.6904 1.1384 H 1 UNK 0.1998 29 H3 3.4865 2.5618 0.1442 H 1 UNK 0.0887 30 H4 2.0336 1.5010 1.7742 H 1 UNK 0.0783 31 H5 0.7194 2.5662 1.3323 H 1 UNK 0.0783 32 H6 2.7954 4.4384 -1.2022 H 1 UNK 0.0322 33 H7 1.1868 4.3770 -0.5027 H 1 UNK 0.0322 34 H8 2.4749 2.2770 -2.2232 H 1 UNK 0.0303 35 H9 1.1216 3.3191 -2.6508 H 1 UNK 0.0303 36 H10 -0.2833 2.2589 -1.0233 H 1 UNK 0.0726 37 H11 0.4336 1.0164 -2.0263 H 1 UNK 0.0726 38 H12 3.1469 -0.2622 -0.8348 H 1 UNK 0.0800 39 H13 -0.6659 0.6850 1.4015 H 1 UNK 0.0785 40 H14 -1.3380 -0.8706 1.8972 H 1 UNK 0.0785 41 H15 0.7728 -4.8131 0.8971 H 1 UNK 0.0990 42 H16 2.5094 -4.6651 1.0219 H 1 UNK 0.0990 43 H17 1.7606 -4.8740 -0.5430 H 1 UNK 0.0990 44 H18 -0.7892 -1.2042 -1.4075 H 1 UNK 0.0622 45 H19 -5.0648 0.9398 -0.5827 H 1 UNK 0.0630 46 H20 -2.4456 -1.0768 -3.1792 H 1 UNK 0.0618 47 H21 -4.5831 -0.0048 -2.7657 H 1 UNK 0.0618 @BOND 1 1 16 2 2 2 17 2 3 3 9 1 4 3 12 1 5 3 13 1 6 4 13 ar 7 4 15 1 8 4 16 ar 9 5 8 1 10 6 16 ar 11 6 17 ar 12 6 19 1 13 7 25 3 14 8 9 1 15 8 10 1 16 10 11 1 17 11 12 1 18 13 14 ar 19 14 17 ar 20 15 18 1 21 18 20 ar 22 18 21 ar 23 20 22 ar 24 20 25 1 25 21 23 ar 26 22 24 ar 27 23 24 ar 28 5 26 1 29 5 27 1 30 5 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 24 47 1 @MOLECULE FDBD01384 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6742 -1.9404 -1.8659 O.3 1 UNK -0.5068 2 N 3.2109 -0.9323 0.0746 N.4 1 UNK 0.2311 3 C 0.1258 1.4549 0.2583 C.3 1 UNK -0.0086 4 C1 1.4955 0.8831 -0.2476 C.3 1 UNK 0.0032 5 C2 2.0447 -0.2624 0.6407 C.3 1 UNK -0.0292 6 C3 -0.3726 2.6455 -0.6010 C.3 1 UNK -0.0486 7 C4 -0.9374 0.3640 0.3406 C.ar 1 UNK -0.0404 8 C5 2.5630 1.9787 -0.4017 C.3 1 UNK -0.0570 9 C6 -1.6252 3.3188 -0.0474 C.3 1 UNK -0.0647 10 C7 -1.3122 -0.2856 -0.8154 C.ar 1 UNK -0.0167 11 C8 -1.4870 0.0654 1.5685 C.ar 1 UNK -0.0581 12 C9 2.9049 -1.4613 -1.2553 C.3 1 UNK -0.0433 13 C10 3.6655 -2.0076 0.9573 C.3 1 UNK -0.0433 14 C11 -2.2845 -1.2829 -0.7398 C.ar 1 UNK 0.1171 15 C12 -2.4593 -0.9318 1.6442 C.ar 1 UNK -0.0580 16 C13 -2.8580 -1.6060 0.4899 C.ar 1 UNK -0.0202 17 H -2.2890 -1.7235 -2.6921 H 1 UNK 0.2921 18 H1 3.9613 -0.2471 -0.0140 H 1 UNK 0.2028 19 H2 0.2996 1.8291 1.2455 H 1 UNK 0.0353 20 H3 1.2830 0.4727 -1.2126 H 1 UNK 0.0356 21 H4 2.3179 0.1474 1.5906 H 1 UNK 0.0817 22 H5 1.2699 -0.9959 0.7217 H 1 UNK 0.0817 23 H6 -0.5896 2.2848 -1.5847 H 1 UNK 0.0269 24 H7 0.4050 3.3805 -0.5983 H 1 UNK 0.0269 25 H8 2.7849 2.3979 0.5574 H 1 UNK 0.0234 26 H9 2.1952 2.7464 -1.0500 H 1 UNK 0.0234 27 H10 3.4518 1.5544 -0.8198 H 1 UNK 0.0234 28 H11 -2.4313 2.6153 -0.0326 H 1 UNK 0.0230 29 H12 -1.8879 4.1493 -0.6688 H 1 UNK 0.0230 30 H13 -1.4346 3.6639 0.9473 H 1 UNK 0.0230 31 H14 -0.8816 -0.0389 -1.7202 H 1 UNK 0.0657 32 H15 -1.1848 0.5702 2.4163 H 1 UNK 0.0620 33 H16 2.1183 -2.1827 -1.1799 H 1 UNK 0.0777 34 H17 3.7777 -1.9266 -1.6636 H 1 UNK 0.0777 35 H18 2.5950 -0.6613 -1.8947 H 1 UNK 0.0777 36 H19 2.8888 -2.7362 1.0612 H 1 UNK 0.0777 37 H20 3.9056 -1.6028 1.9182 H 1 UNK 0.0777 38 H21 4.5345 -2.4700 0.5378 H 1 UNK 0.0777 39 H22 -2.8837 -1.1708 2.5540 H 1 UNK 0.0619 40 H23 -3.5773 -2.3439 0.5458 H 1 UNK 0.0654 @BOND 1 1 14 1 2 2 5 1 3 2 12 1 4 2 13 1 5 3 4 1 6 3 6 1 7 3 7 1 8 4 5 1 9 4 8 1 10 6 9 1 11 7 10 ar 12 7 11 ar 13 10 14 ar 14 11 15 ar 15 14 16 ar 16 15 16 ar 17 1 17 1 18 2 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 13 38 1 39 15 39 1 40 16 40 1 @MOLECULE FDBD01385 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3508 0.9461 -2.5613 F 1 UNK -0.1671 2 F1 -0.1286 -0.1944 -3.9626 F 1 UNK -0.1671 3 F2 0.6216 0.2385 -1.9563 F 1 UNK -0.1671 4 O 6.4885 -3.6093 -0.1542 O.3 1 UNK -0.3950 5 O1 0.5987 -1.7081 1.3588 O.2 1 UNK -0.2704 6 O2 -3.0895 -0.1873 1.2476 O.3 1 UNK -0.4830 7 O3 -1.4746 -1.1825 -0.7900 O.3 1 UNK -0.4794 8 N 3.5095 0.1798 0.2675 N.pl3 1 UNK -0.3287 9 N1 -2.5501 2.2989 0.0151 N.4 1 UNK 0.2316 10 N2 1.6052 -0.8840 3.2473 N.am 1 UNK -0.3253 11 C 2.3682 0.9161 0.5523 C.ar 1 UNK 0.0452 12 C1 4.2298 0.8974 -0.7821 C.3 1 UNK 0.0162 13 C2 2.4228 2.1908 -0.0259 C.ar 1 UNK -0.0239 14 C3 3.7189 2.3522 -0.7526 C.3 1 UNK -0.0101 15 C4 3.6165 -1.2461 0.4444 C.3 1 UNK 0.0143 16 C5 0.2939 2.7445 0.8897 C.ar 1 UNK -0.0410 17 C6 1.2645 0.5505 1.3078 C.ar 1 UNK 0.0580 18 C7 1.4053 3.1161 0.1345 C.ar 1 UNK -0.0533 19 C8 -0.8272 3.7097 1.0839 C.3 1 UNK 0.0153 20 C9 0.2238 1.4705 1.4722 C.ar 1 UNK -0.0445 21 C10 -1.9300 3.6271 0.0025 C.3 1 UNK -0.0214 22 C11 5.0033 -1.7412 0.0510 C.3 1 UNK -0.0139 23 C12 1.1206 -0.7472 1.9502 C.2 1 UNK 0.2433 24 C13 -1.3859 3.8907 -1.4017 C.3 1 UNK -0.0213 25 C14 5.1656 -3.2474 0.2190 C.3 1 UNK 0.0456 26 C15 -3.4659 2.1722 1.1365 C.3 1 UNK 0.0016 27 C16 -4.1115 0.7957 1.1494 C.3 1 UNK 0.1293 28 C17 -3.3499 -1.4081 0.6818 C.ar 1 UNK 0.1622 29 C18 -2.5391 -1.9034 -0.3396 C.ar 1 UNK 0.1623 30 C19 -4.4368 -2.1562 1.1342 C.ar 1 UNK -0.0163 31 C20 -2.8152 -3.1468 -0.9082 C.ar 1 UNK -0.0163 32 C21 -4.7128 -3.3996 0.5655 C.ar 1 UNK -0.0581 33 C22 -3.9022 -3.8949 -0.4557 C.ar 1 UNK -0.0581 34 C23 -1.1052 -1.3570 -2.1565 C.3 1 UNK 0.1843 35 C24 -0.4816 -0.0830 -2.6645 C.3 1 UNK 0.4236 36 H 6.6030 -4.5670 -0.0510 H 1 UNK 0.2094 37 H1 -1.8215 1.5896 0.0956 H 1 UNK 0.2017 38 H2 -3.0723 2.1717 -0.8518 H 1 UNK 0.2017 39 H3 1.5255 -1.7471 3.7141 H 1 UNK 0.1453 40 H4 2.0277 -0.1176 3.6983 H 1 UNK 0.1453 41 H5 4.0296 0.4552 -1.7357 H 1 UNK 0.0467 42 H6 5.2869 0.8566 -0.6214 H 1 UNK 0.0467 43 H7 3.5694 2.7353 -1.7404 H 1 UNK 0.0329 44 H8 4.3944 3.0454 -0.2965 H 1 UNK 0.0329 45 H9 2.8849 -1.7308 -0.1678 H 1 UNK 0.0464 46 H10 3.4520 -1.4755 1.4765 H 1 UNK 0.0464 47 H11 1.4678 4.0535 -0.2925 H 1 UNK 0.0624 48 H12 -0.4224 4.7002 1.0753 H 1 UNK 0.0368 49 H13 -1.2906 3.4591 2.0152 H 1 UNK 0.0368 50 H14 -0.6051 1.2089 2.0285 H 1 UNK 0.0628 51 H15 -2.6488 4.3842 0.2370 H 1 UNK 0.0851 52 H16 5.7283 -1.2492 0.6651 H 1 UNK 0.0302 53 H17 5.1418 -1.5172 -0.9861 H 1 UNK 0.0302 54 H18 -0.6647 3.1408 -1.6513 H 1 UNK 0.0284 55 H19 -0.9223 4.8547 -1.4294 H 1 UNK 0.0284 56 H20 -2.1899 3.8611 -2.1071 H 1 UNK 0.0284 57 H21 4.9937 -3.5160 1.2404 H 1 UNK 0.0557 58 H22 4.4596 -3.7607 -0.3999 H 1 UNK 0.0557 59 H23 -4.2291 2.9175 1.0528 H 1 UNK 0.0848 60 H24 -2.9172 2.3037 2.0456 H 1 UNK 0.0848 61 H25 -4.7702 0.7150 1.9887 H 1 UNK 0.0751 62 H26 -4.6731 0.6485 0.2506 H 1 UNK 0.0751 63 H27 -5.0368 -1.7897 1.8897 H 1 UNK 0.0655 64 H28 -2.2153 -3.5133 -1.6637 H 1 UNK 0.0655 65 H29 -5.5169 -3.9531 0.9004 H 1 UNK 0.0619 66 H30 -4.1066 -4.8148 -0.8765 H 1 UNK 0.0619 67 H31 -1.9747 -1.5865 -2.7363 H 1 UNK 0.0788 68 H32 -0.4037 -2.1606 -2.2408 H 1 UNK 0.0788 @BOND 1 1 35 1 2 2 35 1 3 3 35 1 4 4 25 1 5 5 23 2 6 6 27 1 7 6 28 1 8 7 29 1 9 7 34 1 10 8 11 1 11 8 12 1 12 8 15 1 13 9 21 1 14 9 26 1 15 10 23 am 16 11 13 ar 17 11 17 ar 18 12 14 1 19 13 14 1 20 13 18 ar 21 15 22 1 22 16 18 ar 23 16 19 1 24 16 20 ar 25 17 20 ar 26 17 23 1 27 19 21 1 28 21 24 1 29 22 25 1 30 26 27 1 31 28 29 ar 32 28 30 ar 33 29 31 ar 34 30 32 ar 35 31 33 ar 36 32 33 ar 37 34 35 1 38 4 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 12 41 1 44 12 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 18 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 24 54 1 57 24 55 1 58 24 56 1 59 25 57 1 60 25 58 1 61 26 59 1 62 26 60 1 63 27 61 1 64 27 62 1 65 30 63 1 66 31 64 1 67 32 65 1 68 33 66 1 69 34 67 1 70 34 68 1 @MOLECULE FDBD01386 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.5934 -2.1132 -0.1375 S.2 1 UNK -0.0556 2 F -3.5384 -0.1769 2.2462 F 1 UNK -0.2050 3 O -1.8688 1.6121 -1.9646 O.2 1 UNK -0.2907 4 O1 5.5193 -0.3726 -0.6407 O.3 1 UNK -0.4187 5 O2 5.6697 0.9740 1.2444 O.2 1 UNK -0.2507 6 N -0.4830 -0.2968 -0.1199 N.4 1 UNK 0.2496 7 C -1.7570 2.9551 -0.0348 C.3 1 UNK 0.0235 8 C1 -2.8521 3.9279 -0.3028 C.3 1 UNK -0.0426 9 C2 -2.7776 3.2182 1.0173 C.3 1 UNK -0.0426 10 C3 -1.7896 1.6383 -0.7419 C.2 1 UNK 0.1882 11 C4 -1.7372 0.4072 0.1481 C.3 1 UNK 0.0676 12 C5 -0.3698 -1.4980 0.7338 C.3 1 UNK -0.0260 13 C6 0.6636 0.6193 0.0728 C.3 1 UNK -0.0040 14 C7 -2.9492 -0.4811 -0.0332 C.ar 1 UNK 0.0427 15 C8 0.8331 -2.3671 0.3157 C.3 1 UNK 0.0195 16 C9 1.9531 -0.1296 -0.0820 C.ar 1 UNK 0.0111 17 C10 2.0215 -1.5008 0.0579 C.ar 1 UNK 0.0065 18 C11 3.2400 0.4258 -0.3501 C.ar 1 UNK -0.0033 19 C12 -3.7840 -0.7185 1.0451 C.ar 1 UNK 0.1323 20 C13 -3.1953 -1.0375 -1.2764 C.ar 1 UNK -0.0500 21 C14 4.2211 -0.5416 -0.4082 C.ar 1 UNK 0.1699 22 C15 -4.9000 -1.5379 0.8745 C.ar 1 UNK -0.0260 23 C16 -4.3112 -1.8569 -1.4468 C.ar 1 UNK -0.0611 24 C17 -5.1635 -2.1072 -0.3713 C.ar 1 UNK -0.0590 25 C18 6.1562 0.4244 0.2636 C.2 1 UNK 0.3097 26 C19 7.6056 0.5336 -0.1091 C.3 1 UNK 0.0337 27 H -0.4764 -0.6099 -1.0906 H 1 UNK 0.2048 28 H1 -0.6884 2.9928 -0.0745 H 1 UNK 0.0379 29 H2 -3.6269 3.6838 -0.9992 H 1 UNK 0.0272 30 H3 -2.8982 4.9513 -0.6117 H 1 UNK 0.0272 31 H4 -2.5089 3.7579 1.9013 H 1 UNK 0.0272 32 H5 -3.4477 2.6132 1.5916 H 1 UNK 0.0272 33 H6 -1.7627 0.7057 1.1753 H 1 UNK 0.0988 34 H7 -1.2659 -2.0758 0.6441 H 1 UNK 0.0818 35 H8 -0.2245 -1.1823 1.7458 H 1 UNK 0.0818 36 H9 0.6164 1.0438 1.0539 H 1 UNK 0.0868 37 H10 0.6190 1.3955 -0.6623 H 1 UNK 0.0868 38 H11 0.5880 -2.9071 -0.5749 H 1 UNK 0.0370 39 H12 1.0622 -3.0536 1.1038 H 1 UNK 0.0370 40 H13 3.4159 1.4337 -0.4848 H 1 UNK 0.0665 41 H14 -2.5607 -0.8484 -2.0679 H 1 UNK 0.0623 42 H15 -5.5307 -1.7229 1.6701 H 1 UNK 0.0646 43 H16 -4.5062 -2.2780 -2.3686 H 1 UNK 0.0618 44 H17 -5.9890 -2.7136 -0.4973 H 1 UNK 0.0618 45 H18 7.7883 -0.0306 -0.9997 H 1 UNK 0.0342 46 H19 8.2085 0.1489 0.6868 H 1 UNK 0.0342 47 H20 7.8535 1.5603 -0.2802 H 1 UNK 0.0342 @BOND 1 1 17 ar 2 1 21 ar 3 2 19 1 4 3 10 2 5 4 21 1 6 4 25 1 7 5 25 2 8 6 11 1 9 6 12 1 10 6 13 1 11 7 8 1 12 7 9 1 13 7 10 1 14 8 9 1 15 10 11 1 16 11 14 1 17 12 15 1 18 13 16 1 19 14 19 ar 20 14 20 ar 21 15 17 1 22 16 17 ar 23 16 18 ar 24 18 21 ar 25 19 22 ar 26 20 23 ar 27 22 24 ar 28 23 24 ar 29 25 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 18 40 1 44 20 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE FDBD01387 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C 14.1586 9.2498 -0.6510 C.ar 1 UNK -0.0606 2 C1 13.0048 8.4673 -0.5605 C.ar 1 UNK -0.0539 3 C2 13.0842 7.1310 -0.1573 C.ar 1 UNK -0.0137 4 C3 14.3333 6.5882 0.1577 C.ar 1 UNK -0.0451 5 C4 15.4929 7.3629 0.0676 C.ar 1 UNK -0.0021 6 C5 15.4028 8.6973 -0.3378 C.ar 1 UNK -0.0529 7 C6 11.8471 6.3153 -0.0664 C.ar 1 UNK 0.0255 8 C7 10.6182 6.9729 0.0441 C.ar 1 UNK -0.0504 9 C8 9.4282 6.2494 0.1484 C.ar 1 UNK -0.0592 10 C9 9.4635 4.8536 0.1420 C.ar 1 UNK -0.0355 11 C10 10.6860 4.1873 0.0214 C.ar 1 UNK 0.0902 12 C11 11.8744 4.9151 -0.0887 C.ar 1 UNK 0.1469 13 O 13.0809 4.2360 -0.2235 O.3 1 UNK -0.5043 14 N 10.7269 2.8372 0.0100 N.pl3 1 UNK -0.2335 15 N1 9.6087 2.0864 0.1101 N.2 1 UNK -0.1754 16 C12 9.6816 0.8180 0.1078 C.2 1 UNK 0.1678 17 C13 8.5498 -0.1227 0.2093 C.2 1 UNK 0.0888 18 N2 8.9996 -1.3115 0.1743 N.2 1 UNK -0.1749 19 N3 10.4305 -1.2716 0.0499 N.am 1 UNK -0.1551 20 C14 10.8912 -0.0124 0.0055 C.2 1 UNK 0.2921 21 C15 7.0979 0.2359 0.3342 C.3 1 UNK -0.0185 22 O1 12.0410 0.3830 -0.0958 O.2 1 UNK -0.2661 23 C16 11.1586 -2.4871 -0.0086 C.ar 1 UNK 0.0606 24 C17 12.5510 -2.4694 -0.1280 C.ar 1 UNK -0.0352 25 C18 10.4855 -3.7103 0.0530 C.ar 1 UNK -0.0381 26 C19 11.2015 -4.9085 -0.0045 C.ar 1 UNK -0.0568 27 C20 12.5935 -4.8885 -0.1236 C.ar 1 UNK -0.0474 28 C21 13.2696 -3.6662 -0.1854 C.ar 1 UNK -0.0457 29 C22 14.7891 -3.6219 -0.3153 C.3 1 UNK -0.0394 30 C23 13.3597 -6.2064 -0.1849 C.3 1 UNK -0.0395 31 C24 16.8361 6.7589 0.4070 C.2 1 UNK 0.0717 32 O2 17.8671 7.4788 0.3189 O.co2 1 UNK -0.5446 33 O3 16.8861 5.5522 0.7684 O.co2 1 UNK -0.5446 34 H 14.0918 10.2355 -0.9491 H 1 UNK 0.0618 35 H1 12.0873 8.8786 -0.7929 H 1 UNK 0.0624 36 H2 14.3999 5.6038 0.4603 H 1 UNK 0.0630 37 H3 16.2555 9.2746 -0.4058 H 1 UNK 0.0624 38 H4 10.5902 8.0045 0.0486 H 1 UNK 0.0625 39 H5 8.5264 6.7445 0.2299 H 1 UNK 0.0618 40 H6 8.5876 4.3144 0.2263 H 1 UNK 0.0638 41 H7 13.0922 3.2992 -0.2377 H 1 UNK 0.2922 42 H8 11.5983 2.3868 -0.0738 H 1 UNK 0.1745 43 H9 6.9927 1.3007 0.3397 H 1 UNK 0.0294 44 H10 6.7085 -0.1657 1.2463 H 1 UNK 0.0294 45 H11 6.5573 -0.1716 -0.4944 H 1 UNK 0.0294 46 H12 13.0509 -1.5677 -0.1740 H 1 UNK 0.0639 47 H13 9.4574 -3.7285 0.1411 H 1 UNK 0.0637 48 H14 10.7014 -5.8101 0.0411 H 1 UNK 0.0621 49 H15 15.1148 -2.6032 -0.3465 H 1 UNK 0.0278 50 H16 15.0847 -4.1186 -1.2157 H 1 UNK 0.0278 51 H17 15.2334 -4.1128 0.5252 H 1 UNK 0.0278 52 H18 12.6707 -7.0227 -0.1233 H 1 UNK 0.0278 53 H19 14.0474 -6.2576 0.6333 H 1 UNK 0.0278 54 H20 13.8984 -6.2632 -1.1077 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 7 1 6 4 5 ar 7 5 6 ar 8 5 31 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 11 14 1 15 12 7 ar 16 12 13 1 17 14 15 1 18 15 16 2 19 16 17 1 20 16 20 1 21 17 18 2 22 17 21 1 23 18 19 1 24 19 20 am 25 19 23 1 26 20 22 2 27 23 25 ar 28 23 24 ar 29 24 28 ar 30 25 26 ar 31 26 27 ar 32 27 28 ar 33 27 30 1 34 28 29 1 35 31 32 ar 36 31 33 ar 37 1 34 1 38 2 35 1 39 4 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 13 41 1 45 14 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 29 49 1 53 29 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @MOLECULE FDBD01388 51 53 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3641 0.4060 1.3163 S.3 1 UNK -0.1184 2 S1 -6.8814 0.2838 0.2905 S.O2 1 UNK 0.0922 3 O 4.9614 1.9382 0.2883 O.2 1 UNK -0.2748 4 O1 5.7501 -1.0165 -1.6830 O.3 1 UNK -0.3912 5 O2 2.2584 2.9412 -1.2889 O.co2 1 UNK -0.5433 6 O3 0.9911 3.1980 0.5974 O.co2 1 UNK -0.5433 7 O4 -7.9319 -0.2274 1.1506 O.2 1 UNK -0.1415 8 O5 -6.2219 1.5381 0.5996 O.2 1 UNK -0.1415 9 N 3.1522 0.5743 -0.3670 N.am 1 UNK -0.2642 10 N1 -2.3765 -1.3095 -1.6699 N.4 1 UNK 0.2309 11 N2 -5.6848 -0.9433 0.0945 N.3 1 UNK -0.1748 12 N3 -7.4959 0.3689 -1.3098 N.3 1 UNK -0.1934 13 C 3.2190 -0.8739 -0.0835 C.3 1 UNK 0.0517 14 C1 4.6716 -0.5977 0.4180 C.3 1 UNK 0.0811 15 C2 1.9506 -1.1473 0.7522 C.3 1 UNK 0.0089 16 C3 4.3903 0.8872 0.1030 C.2 1 UNK 0.2275 17 C4 1.2127 0.1779 0.6735 C.2 1 UNK 0.0136 18 C5 1.9666 1.0987 0.0574 C.2 1 UNK 0.0687 19 C6 5.8894 -1.1621 -0.2689 C.3 1 UNK 0.0653 20 C7 2.2255 -1.6277 2.1677 C.3 1 UNK -0.0561 21 C8 -1.2845 -0.8103 0.3406 C.3 1 UNK 0.0546 22 C9 -2.7724 -0.8109 0.6486 C.3 1 UNK 0.0086 23 C10 -3.3836 -1.4421 -0.6049 C.3 1 UNK -0.0069 24 C11 -1.2713 -0.5026 -1.1457 C.3 1 UNK -0.0207 25 C12 6.0768 -2.6395 0.0603 C.3 1 UNK -0.0382 26 C13 1.6703 2.5122 -0.1505 C.2 1 UNK 0.0867 27 C14 -4.7176 -0.8137 -0.9864 C.3 1 UNK 0.0613 28 H 5.6304 -0.0790 -1.9013 H 1 UNK 0.2098 29 H1 -2.7883 -0.8481 -2.4810 H 1 UNK 0.2017 30 H2 -2.0404 -2.2285 -1.9579 H 1 UNK 0.2017 31 H3 -6.1791 -1.8238 -0.0495 H 1 UNK 0.1493 32 H4 -8.2333 1.0723 -1.3539 H 1 UNK 0.1453 33 H5 -7.8758 -0.5392 -1.5769 H 1 UNK 0.1453 34 H6 3.1621 -1.7557 -0.6869 H 1 UNK 0.0519 35 H7 4.9665 -0.9949 1.3668 H 1 UNK 0.0438 36 H8 1.3739 -1.9658 0.3750 H 1 UNK 0.0370 37 H9 6.7455 -0.6232 0.0797 H 1 UNK 0.0598 38 H10 2.8091 -0.8956 2.6858 H 1 UNK 0.0236 39 H11 2.7628 -2.5524 2.1325 H 1 UNK 0.0236 40 H12 1.2982 -1.7733 2.6813 H 1 UNK 0.0236 41 H13 -0.7981 -1.7300 0.5906 H 1 UNK 0.0470 42 H14 -3.1354 0.1851 0.7936 H 1 UNK 0.0333 43 H15 -3.0166 -1.3374 1.5475 H 1 UNK 0.0333 44 H16 -3.6173 -2.4716 -0.4303 H 1 UNK 0.0864 45 H17 -1.4404 0.5391 -1.3225 H 1 UNK 0.0825 46 H18 -0.3338 -0.7267 -1.6102 H 1 UNK 0.0825 47 H19 5.2271 -3.1919 -0.2829 H 1 UNK 0.0255 48 H20 6.1762 -2.7592 1.1189 H 1 UNK 0.0255 49 H21 6.9585 -3.0038 -0.4242 H 1 UNK 0.0255 50 H22 -4.5673 0.2242 -1.1986 H 1 UNK 0.0497 51 H23 -5.0993 -1.3215 -1.8475 H 1 UNK 0.0497 @BOND 1 1 17 1 2 1 21 1 3 2 7 2 4 2 8 2 5 2 11 1 6 2 12 1 7 3 16 2 8 4 19 1 9 5 26 ar 10 6 26 ar 11 9 13 1 12 9 16 am 13 9 18 1 14 10 23 1 15 10 24 1 16 11 27 1 17 13 14 1 18 13 15 1 19 14 16 1 20 14 19 1 21 15 17 1 22 15 20 1 23 17 18 2 24 18 26 1 25 19 25 1 26 21 22 1 27 21 24 1 28 22 23 1 29 23 27 1 30 4 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 27 50 1 53 27 51 1 @MOLECULE FDBD01389 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.7067 0.7855 0.1753 Cl 1 UNK -0.0835 2 O 3.8929 -2.2668 -1.6396 O.3 1 UNK -0.3871 3 O1 2.3655 1.7396 -1.3953 O.2 1 UNK -0.2696 4 O2 -4.2221 -1.0666 -1.5082 O.2 1 UNK -0.2698 5 N 2.7895 0.0898 0.2281 N.am 1 UNK -0.2671 6 N1 -3.6206 0.5609 0.0786 N.am 1 UNK -0.2815 7 C 3.6335 -2.9198 0.6740 C.3 1 UNK -0.0212 8 C1 2.2425 -2.2989 0.7642 C.3 1 UNK -0.0341 9 C2 4.5455 -2.2770 -0.3687 C.3 1 UNK 0.0820 10 C3 2.2828 -0.8554 1.2392 C.3 1 UNK 0.0202 11 C4 5.0553 -0.8930 -0.0203 C.ar 1 UNK 0.0036 12 C5 4.2130 0.2232 0.1601 C.ar 1 UNK 0.0423 13 C6 1.9802 0.9391 -0.5438 C.2 1 UNK 0.2511 14 C7 6.4496 -0.6924 -0.0107 C.ar 1 UNK -0.0360 15 C8 4.7802 1.5026 0.3093 C.ar 1 UNK -0.0385 16 C9 0.5256 0.8547 -0.3656 C.ar 1 UNK 0.0402 17 C10 6.9984 0.5781 0.1606 C.ar 1 UNK 0.0414 18 C11 6.1631 1.6770 0.3127 C.ar 1 UNK -0.0416 19 C12 -0.1283 1.6457 0.5757 C.ar 1 UNK -0.0366 20 C13 -0.1950 -0.0342 -1.1594 C.ar 1 UNK -0.0476 21 C14 -1.5116 1.5473 0.7244 C.ar 1 UNK -0.0368 22 C15 -2.2368 0.6582 -0.0689 C.ar 1 UNK 0.0340 23 C16 -1.5785 -0.1325 -1.0108 C.ar 1 UNK -0.0397 24 C17 0.6240 2.6062 1.4381 C.3 1 UNK -0.0389 25 C18 -4.5072 -0.2666 -0.6236 C.2 1 UNK 0.2485 26 C19 -5.9403 -0.1215 -0.2569 C.ar 1 UNK 0.0399 27 C20 -6.4789 -0.8978 0.7484 C.ar 1 UNK -0.0383 28 C21 -6.6914 0.8057 -0.9515 C.ar 1 UNK -0.0494 29 C22 -7.8261 -0.7412 1.0738 C.ar 1 UNK -0.0581 30 C23 -5.6664 -1.9014 1.5005 C.3 1 UNK -0.0390 31 C24 -8.0388 0.9623 -0.6261 C.ar 1 UNK -0.0610 32 C25 -8.6062 0.1889 0.3866 C.ar 1 UNK -0.0615 33 H 3.5735 -3.1591 -1.8462 H 1 UNK 0.2102 34 H1 -4.0241 1.1457 0.7601 H 1 UNK 0.1551 35 H2 3.5224 -3.9553 0.4284 H 1 UNK 0.0294 36 H3 4.0994 -2.7639 1.6245 H 1 UNK 0.0294 37 H4 1.6547 -2.8707 1.4516 H 1 UNK 0.0281 38 H5 1.8165 -2.3080 -0.2173 H 1 UNK 0.0281 39 H6 5.4234 -2.8880 -0.3970 H 1 UNK 0.0644 40 H7 1.2900 -0.5611 1.5085 H 1 UNK 0.0469 41 H8 2.9597 -0.8186 2.0670 H 1 UNK 0.0469 42 H9 7.0777 -1.5021 -0.1329 H 1 UNK 0.0636 43 H10 4.1636 2.3230 0.4177 H 1 UNK 0.0637 44 H11 6.5652 2.6204 0.4280 H 1 UNK 0.0633 45 H12 0.2933 -0.6187 -1.8558 H 1 UNK 0.0626 46 H13 -1.9986 2.1323 1.4213 H 1 UNK 0.0639 47 H14 -2.1150 -0.7903 -1.5977 H 1 UNK 0.0636 48 H15 1.6660 2.5588 1.1997 H 1 UNK 0.0278 49 H16 0.4814 2.3490 2.4669 H 1 UNK 0.0278 50 H17 0.2633 3.5987 1.2653 H 1 UNK 0.0278 51 H18 -6.2630 1.3736 -1.6992 H 1 UNK 0.0625 52 H19 -8.2458 -1.3135 1.8230 H 1 UNK 0.0620 53 H20 -4.6622 -1.8964 1.1310 H 1 UNK 0.0278 54 H21 -6.0903 -2.8749 1.3681 H 1 UNK 0.0278 55 H22 -5.6649 -1.6515 2.5409 H 1 UNK 0.0278 56 H23 -8.6158 1.6504 -1.1346 H 1 UNK 0.0618 57 H24 -9.6030 0.3048 0.6274 H 1 UNK 0.0618 @BOND 1 1 17 1 2 2 9 1 3 3 13 2 4 4 25 2 5 5 10 1 6 5 12 1 7 5 13 am 8 6 22 1 9 6 25 am 10 7 8 1 11 7 9 1 12 8 10 1 13 9 11 1 14 11 12 ar 15 11 14 ar 16 12 15 ar 17 13 16 1 18 14 17 ar 19 15 18 ar 20 16 19 ar 21 16 20 ar 22 17 18 ar 23 19 21 ar 24 19 24 1 25 20 23 ar 26 21 22 ar 27 22 23 ar 28 25 26 1 29 26 27 ar 30 26 28 ar 31 27 29 ar 32 27 30 1 33 28 31 ar 34 29 32 ar 35 31 32 ar 36 2 33 1 37 6 34 1 38 7 35 1 39 7 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 14 42 1 46 15 43 1 47 18 44 1 48 20 45 1 49 21 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 24 50 1 54 28 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 32 57 1 @MOLECULE FDBD01390 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5731 0.8784 1.0954 O.3 1 UNK -0.3094 2 O1 -2.0892 2.7308 -1.0634 O.3 1 UNK -0.3803 3 O2 -4.6906 2.5809 -1.8647 O.3 1 UNK -0.3862 4 O3 -6.1246 1.4757 2.1483 O.3 1 UNK -0.3924 5 O4 4.5976 2.9456 -0.2911 O.2 1 UNK -0.2699 6 N -2.0420 -0.6672 0.1459 N.ar 1 UNK -0.1332 7 N1 -2.3085 -2.8761 -0.0208 N.ar 1 UNK -0.2989 8 N2 0.3824 -0.5348 0.0604 N.ar 1 UNK -0.1005 9 N3 1.3855 -2.7489 -0.1578 N.ar 1 UNK -0.1483 10 N4 2.6812 -0.8242 -0.0559 N.pl3 1 UNK -0.0403 11 N5 0.0746 -4.7480 -0.2670 N.pl3 1 UNK -0.3411 12 N6 3.7809 -1.5921 -0.1620 N.4 1 UNK -0.1614 13 N7 6.3771 1.7586 0.5691 N.am 1 UNK -0.3142 14 C -2.6810 1.4327 -1.0626 C.3 1 UNK 0.1728 15 C1 -2.3925 0.7482 0.2747 C.3 1 UNK 0.2980 16 C2 -4.1956 1.5197 -1.0767 C.3 1 UNK 0.1183 17 C3 -4.5222 1.6997 0.3957 C.3 1 UNK 0.1169 18 C4 -5.9342 1.2762 0.7585 C.3 1 UNK 0.0732 19 C5 -0.7848 -1.1961 0.0533 C.ar 1 UNK 0.3422 20 C6 -2.9222 -1.7171 0.0972 C.ar 1 UNK 0.2499 21 C7 -0.9722 -2.5652 -0.0495 C.ar 1 UNK 0.1773 22 C8 0.1714 -3.3501 -0.1583 C.ar 1 UNK 0.1564 23 C9 1.4151 -1.3985 -0.0500 C.ar 1 UNK 0.4447 24 C10 2.9530 0.5108 0.0388 C.3 1 UNK 0.2194 25 C11 4.3213 0.6220 -0.0085 C.3 1 UNK 0.1238 26 C12 4.7779 -0.7038 -0.1323 C.3 1 UNK 0.0788 27 C13 5.0688 1.8401 0.0575 C.2 1 UNK 0.2512 28 C14 7.2461 2.9028 0.7259 C.3 1 UNK 0.0004 29 H -1.1230 2.6457 -1.0543 H 1 UNK 0.2103 30 H1 -4.4613 2.4274 -2.7946 H 1 UNK 0.2100 31 H2 -7.0244 1.2084 2.3930 H 1 UNK 0.2095 32 H3 -2.7183 -3.7695 -0.0763 H 1 UNK 0.1712 33 H4 0.8906 -5.2935 -0.3435 H 1 UNK 0.1438 34 H5 -0.8092 -5.1817 -0.2667 H 1 UNK 0.1438 35 H6 3.8371 -2.5717 -0.2421 H 1 UNK 0.2365 36 H7 6.7190 0.8744 0.8346 H 1 UNK 0.1487 37 H8 -2.2909 0.9192 -1.9164 H 1 UNK 0.0716 38 H9 -1.5404 1.2252 0.7122 H 1 UNK 0.1445 39 H10 -4.6528 0.6604 -1.5210 H 1 UNK 0.0649 40 H11 -4.4638 2.7359 0.6561 H 1 UNK 0.0648 41 H12 -6.6391 1.8655 0.2101 H 1 UNK 0.0584 42 H13 -6.0797 0.2446 0.5147 H 1 UNK 0.0584 43 H14 -3.9475 -1.6113 0.1472 H 1 UNK 0.1600 44 H15 2.2699 1.2792 0.1277 H 1 UNK 0.1415 45 H16 5.7753 -0.9616 -0.1935 H 1 UNK 0.0872 46 H17 6.7373 3.7848 0.3971 H 1 UNK 0.0426 47 H18 8.1305 2.7619 0.1403 H 1 UNK 0.0426 48 H19 7.5139 3.0088 1.7564 H 1 UNK 0.0426 @BOND 1 1 15 1 2 1 17 1 3 2 14 1 4 3 16 1 5 4 18 1 6 5 27 2 7 6 15 1 8 6 19 ar 9 6 20 ar 10 7 20 ar 11 7 21 ar 12 8 19 ar 13 8 23 ar 14 9 22 ar 15 9 23 ar 16 10 12 1 17 10 23 1 18 10 24 1 19 11 22 1 20 12 26 1 21 13 27 am 22 13 28 1 23 14 15 1 24 14 16 1 25 16 17 1 26 17 18 1 27 19 21 ar 28 21 22 ar 29 24 25 1 30 25 26 1 31 25 27 1 32 2 29 1 33 3 30 1 34 4 31 1 35 7 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 20 43 1 47 24 44 1 48 26 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @MOLECULE FDBD01391 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 7.0888 -0.0140 1.0086 Cl 1 UNK -0.0835 2 O 2.9933 3.7080 -1.1339 O.3 1 UNK -0.4555 3 O1 5.5722 11.9612 0.5283 O.co2 1 UNK -0.5452 4 O2 2.6056 7.9213 0.7950 O.co2 1 UNK -0.5452 5 O3 3.8267 12.5585 -0.6896 O.co2 1 UNK -0.5452 6 O4 0.8581 8.5384 -0.4105 O.co2 1 UNK -0.5452 7 N 0.6917 -0.6973 -0.3870 N.4 1 UNK 0.2340 8 C 2.2735 1.0431 -0.9099 C.3 1 UNK 0.0395 9 C1 1.3691 1.5239 0.2229 C.3 1 UNK 0.0394 10 C2 2.0592 -0.4798 -0.8966 C.3 1 UNK -0.0243 11 C3 0.1595 0.5798 0.1248 C.3 1 UNK -0.0243 12 C4 3.6641 1.4805 -0.4876 C.ar 1 UNK 0.0051 13 C5 1.0199 3.0140 0.1683 C.ar 1 UNK 0.0038 14 C6 0.7349 -1.6819 0.7035 C.3 1 UNK -0.0431 15 C7 3.9326 2.8467 -0.5703 C.ar 1 UNK 0.1322 16 C8 1.8075 4.0004 -0.4498 C.ar 1 UNK 0.1321 17 C9 4.6353 0.5904 -0.0228 C.ar 1 UNK -0.0362 18 C10 -0.1732 3.3890 0.7943 C.ar 1 UNK -0.0546 19 C11 5.1529 3.3436 -0.1068 C.ar 1 UNK -0.0177 20 C12 1.3922 5.3337 -0.4007 C.ar 1 UNK -0.0190 21 C13 5.8641 1.0874 0.4191 C.ar 1 UNK 0.0415 22 C14 -0.5842 4.7226 0.8362 C.ar 1 UNK -0.0613 23 C15 6.1158 2.4619 0.3919 C.ar 1 UNK -0.0399 24 C16 0.2089 5.7041 0.2411 C.ar 1 UNK -0.0583 25 C17 3.8189 10.4160 0.2988 C.2 1 UNK -0.0377 26 C18 2.6209 10.0700 -0.1805 C.2 1 UNK -0.0377 27 C19 4.4403 11.7227 0.0284 C.2 1 UNK 0.0646 28 C20 1.9939 8.7654 0.0854 C.2 1 UNK 0.0646 29 H 0.0918 -1.0431 -1.1360 H 1 UNK 0.2031 30 H1 2.0962 1.4148 -1.8975 H 1 UNK 0.0410 31 H2 1.8488 1.4738 1.1780 H 1 UNK 0.0410 32 H3 2.1542 -0.8766 -1.8857 H 1 UNK 0.0820 33 H4 2.7866 -0.9711 -0.2848 H 1 UNK 0.0820 34 H5 -0.2839 0.4399 1.0885 H 1 UNK 0.0820 35 H6 -0.6006 0.9763 -0.5155 H 1 UNK 0.0820 36 H7 1.3645 -1.3176 1.4882 H 1 UNK 0.0777 37 H8 1.1251 -2.6070 0.3336 H 1 UNK 0.0777 38 H9 -0.2535 -1.8379 1.0826 H 1 UNK 0.0777 39 H10 4.4470 -0.4241 -0.0060 H 1 UNK 0.0636 40 H11 -0.7621 2.6648 1.2345 H 1 UNK 0.0622 41 H12 5.3427 4.3577 -0.1325 H 1 UNK 0.0655 42 H13 1.9726 6.0602 -0.8484 H 1 UNK 0.0654 43 H14 -1.4675 4.9803 1.3036 H 1 UNK 0.0618 44 H15 7.0156 2.8270 0.7412 H 1 UNK 0.0633 45 H16 -0.0766 6.6952 0.2750 H 1 UNK 0.0619 46 H17 4.3310 9.7376 0.8841 H 1 UNK 0.0636 47 H18 2.1106 10.7502 -0.7653 H 1 UNK 0.0636 @BOND 1 21 1 1 2 15 2 1 3 2 16 1 4 27 3 ar 5 28 4 ar 6 27 5 ar 7 28 6 ar 8 10 7 1 9 7 11 1 10 7 14 1 11 8 9 1 12 8 10 1 13 12 8 1 14 9 11 1 15 9 13 1 16 12 15 ar 17 17 12 ar 18 16 13 ar 19 13 18 ar 20 15 19 ar 21 16 20 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 23 ar 27 22 24 ar 28 26 25 2 29 25 27 1 30 26 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 14 36 1 39 14 37 1 40 14 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 26 47 1 @MOLECULE FDBD01392 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3290 2.1066 -0.2116 O.3 1 UNK -0.3807 2 O1 -0.5023 -0.6060 -1.5514 O.2 1 UNK -0.2737 3 O2 -4.5370 -0.6517 1.3060 O.2 1 UNK -0.2761 4 N 0.3034 -1.3525 0.4930 N.am 1 UNK -0.3096 5 N1 -2.9791 -0.2706 -0.3823 N.am 1 UNK -0.3023 6 C -1.8057 -0.1725 0.4467 C.3 1 UNK 0.1228 7 C1 -1.5569 1.2596 0.9091 C.3 1 UNK 0.0742 8 C2 -0.6223 -0.7329 -0.3345 C.2 1 UNK 0.2359 9 C3 1.5335 -1.9267 -0.0009 C.3 1 UNK 0.0369 10 C4 2.6573 -0.9312 -0.0025 C.ar 1 UNK -0.0303 11 C5 -4.2507 -0.5030 0.1209 C.2 1 UNK 0.2106 12 C6 2.8765 -0.1432 -1.1263 C.ar 1 UNK -0.0571 13 C7 3.4679 -0.8075 1.1199 C.ar 1 UNK -0.0571 14 C8 3.9210 0.7815 -1.1279 C.ar 1 UNK -0.0615 15 C9 4.5123 0.1171 1.1185 C.ar 1 UNK -0.0615 16 C10 -5.2987 -0.5337 -0.9592 C.3 1 UNK 0.0122 17 C11 4.7388 0.9116 -0.0056 C.ar 1 UNK -0.0617 18 C12 -1.1289 3.4550 0.1881 C.3 1 UNK 0.0365 19 H 0.1138 -1.4029 1.4577 H 1 UNK 0.1491 20 H1 -2.8734 -0.1675 -1.3557 H 1 UNK 0.1495 21 H2 -1.9472 -0.7449 1.3396 H 1 UNK 0.0618 22 H3 -2.4118 1.6101 1.4487 H 1 UNK 0.0583 23 H4 -0.6933 1.2770 1.5405 H 1 UNK 0.0583 24 H5 1.3764 -2.2721 -1.0014 H 1 UNK 0.0512 25 H6 1.8064 -2.7325 0.6481 H 1 UNK 0.0512 26 H7 2.2697 -0.2417 -1.9552 H 1 UNK 0.0621 27 H8 3.2979 -1.3967 1.9500 H 1 UNK 0.0621 28 H9 4.0886 1.3693 -1.9594 H 1 UNK 0.0618 29 H10 5.1174 0.2134 1.9489 H 1 UNK 0.0618 30 H11 -6.2577 -0.7153 -0.5206 H 1 UNK 0.0322 31 H12 -5.0711 -1.3141 -1.6549 H 1 UNK 0.0322 32 H13 -5.3123 0.4065 -1.4698 H 1 UNK 0.0322 33 H14 5.5115 1.5957 -0.0067 H 1 UNK 0.0618 34 H15 -0.9609 4.0622 -0.6768 H 1 UNK 0.0524 35 H16 -0.2786 3.5128 0.8351 H 1 UNK 0.0524 36 H17 -1.9964 3.8057 0.7071 H 1 UNK 0.0524 @BOND 1 1 7 1 2 1 18 1 3 2 8 2 4 3 11 2 5 4 8 am 6 4 9 1 7 5 6 1 8 5 11 am 9 6 7 1 10 6 8 1 11 9 10 1 12 10 12 ar 13 10 13 ar 14 11 16 1 15 12 14 ar 16 13 15 ar 17 14 17 ar 18 15 17 ar 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 9 24 1 25 9 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 15 29 1 30 16 30 1 31 16 31 1 32 16 32 1 33 17 33 1 34 18 34 1 35 18 35 1 36 18 36 1 @MOLECULE FDBD01393 229 241 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 6.2213 -1.1083 -1.4404 Cl 1 UNK -0.0797 2 Cl1 9.2702 4.1236 -1.0647 Cl 1 UNK -0.0794 3 O 9.2291 -3.7651 -0.8251 O.3 1 UNK -0.3282 4 O1 8.6096 -3.8213 1.4560 O.3 1 UNK -0.4542 5 O2 9.3311 -6.3814 -1.9819 O.3 1 UNK -0.3871 6 O3 3.1520 10.7533 0.7126 O.3 1 UNK -0.3313 7 O4 10.8608 -5.7828 1.3069 O.3 1 UNK -0.3862 8 O5 4.2007 9.4586 -0.9408 O.3 1 UNK -0.4601 9 O6 3.1631 14.1785 -1.6855 O.3 1 UNK -0.3864 10 O7 2.6969 14.3928 1.1444 O.3 1 UNK -0.3865 11 O8 4.6941 11.8479 -2.4620 O.3 1 UNK -0.3829 12 O9 11.1111 -3.7751 -2.7422 O.co2 1 UNK -0.5470 13 O10 12.7262 -3.5608 -1.2312 O.co2 1 UNK -0.5470 14 O11 2.4194 12.9336 3.5384 O.3 1 UNK -0.3924 15 O12 6.3953 -7.2457 2.7724 O.2 1 UNK -0.2758 16 O13 6.1431 -2.5223 1.2141 O.3 1 UNK -0.4508 17 O14 10.9282 -2.3527 1.8746 O.3 1 UNK -0.4522 18 O15 0.1978 9.6653 -3.6451 O.3 1 UNK -0.5066 19 O16 0.7146 0.6786 -0.0679 O.3 1 UNK -0.3848 20 O17 2.6605 8.3542 1.9883 O.3 1 UNK -0.5062 21 O18 7.4708 1.8254 -0.2769 O.2 1 UNK -0.2734 22 O19 0.4367 3.4535 0.6941 O.2 1 UNK -0.2736 23 O20 4.9086 2.4608 -1.5363 O.2 1 UNK -0.2734 24 O21 -1.5083 5.6178 0.0317 O.2 1 UNK -0.2734 25 O22 10.3170 1.6686 0.0230 O.2 1 UNK -0.2734 26 O23 13.7478 1.9131 2.2257 O.2 1 UNK -0.2737 27 O24 13.6717 7.7875 0.4970 O.3 1 UNK -0.4522 28 O25 9.4717 6.9683 -1.7236 O.3 1 UNK -0.5052 29 O26 17.3527 2.3339 -1.2395 O.2 1 UNK -0.2692 30 O27 15.6658 8.6125 2.2542 O.3 1 UNK -0.5033 31 N 7.9082 -6.3388 1.3825 N.am 1 UNK -0.3041 32 N1 1.6191 4.7458 -0.7372 N.am 1 UNK -0.2987 33 N2 6.5983 3.4085 1.0860 N.am 1 UNK -0.2985 34 N3 9.5397 2.5933 1.9477 N.am 1 UNK -0.2985 35 N4 3.6128 3.0018 0.2576 N.am 1 UNK -0.2998 36 N5 -0.9202 5.3468 -2.1395 N.am 1 UNK -0.3133 37 N6 12.7940 2.7660 0.3440 N.am 1 UNK -0.2987 38 N7 15.4018 3.1250 -0.3909 N.am 1 UNK -0.2988 39 N8 -2.2345 8.2418 -1.4514 N.4 1 UNK 0.2309 40 N9 18.2082 4.7199 -2.1276 N.4 1 UNK 0.2369 41 C 8.1704 -5.7877 0.0650 C.3 1 UNK 0.1138 42 C1 9.4330 -6.4204 -0.5558 C.3 1 UNK 0.1079 43 C2 10.6916 -5.6510 -0.1071 C.3 1 UNK 0.1144 44 C3 8.2709 -4.2473 0.1297 C.3 1 UNK 0.2237 45 C4 10.5654 -4.1535 -0.4611 C.3 1 UNK 0.1299 46 C5 3.6401 13.2118 -0.7459 C.3 1 UNK 0.1152 47 C6 2.6793 13.1392 0.4558 C.3 1 UNK 0.1120 48 C7 3.7167 11.8289 -1.4188 C.3 1 UNK 0.1454 49 C8 3.1345 12.0090 1.4028 C.3 1 UNK 0.1140 50 C9 4.0997 10.7694 -0.3642 C.3 1 UNK 0.2308 51 C10 11.5349 -3.8108 -1.5563 C.2 1 UNK 0.0732 52 C11 6.6826 -6.8227 1.6651 C.2 1 UNK 0.2135 53 C12 2.1597 11.8950 2.5902 C.3 1 UNK 0.0731 54 C13 5.6356 -6.8432 0.5858 C.3 1 UNK 0.0240 55 C14 8.5345 -2.4400 1.5925 C.ar 1 UNK 0.2079 56 C15 5.9432 -7.9863 -0.4001 C.3 1 UNK -0.0448 57 C16 5.5454 -9.3265 0.2463 C.3 1 UNK -0.0526 58 C17 6.0127 -10.4980 -0.6368 C.3 1 UNK -0.0530 59 C18 2.9813 8.9143 -1.3448 C.ar 1 UNK 0.1356 60 C19 7.3021 -1.7903 1.4883 C.ar 1 UNK 0.1740 61 C20 9.6964 -1.7017 1.8316 C.ar 1 UNK 0.1740 62 C21 2.5500 7.7011 -0.8004 C.ar 1 UNK 0.0330 63 C22 5.5536 -11.8198 0.0052 C.3 1 UNK -0.0531 64 C23 8.4041 0.3456 1.8770 C.ar 1 UNK -0.0112 65 C24 1.3036 7.1711 -1.1523 C.ar 1 UNK -0.0036 66 C25 6.0402 -13.0092 -0.8422 C.3 1 UNK -0.0530 67 C26 8.2750 1.8691 1.9480 C.3 1 UNK 0.1252 68 C27 7.2474 -0.4044 1.6600 C.ar 1 UNK -0.0100 69 C28 9.6267 -0.3160 2.0141 C.ar 1 UNK -0.0100 70 C29 0.7719 5.8994 -0.4840 C.3 1 UNK 0.1257 71 C30 5.5151 -14.3180 -0.2240 C.3 1 UNK -0.0528 72 C31 3.4373 6.9925 0.1491 C.ar 1 UNK 0.0277 73 C32 2.1918 9.5745 -2.2899 C.ar 1 UNK 0.0223 74 C33 5.7964 4.0037 0.0275 C.3 1 UNK 0.1250 75 C34 6.0528 -15.5201 -1.0223 C.3 1 UNK -0.0507 76 C35 2.3644 2.4776 -0.2780 C.3 1 UNK 0.1297 77 C36 5.0540 5.2334 0.5515 C.ar 1 UNK -0.0176 78 C37 0.5361 7.8238 -2.1213 C.ar 1 UNK -0.0140 79 C38 4.2416 5.9557 -0.3259 C.ar 1 UNK -0.0450 80 C39 0.9732 9.0226 -2.6879 C.ar 1 UNK 0.1207 81 C40 5.5313 -16.8325 -0.4063 C.3 1 UNK -0.0467 82 C41 7.4092 2.3640 0.8172 C.2 1 UNK 0.2387 83 C42 1.9104 1.2206 0.5007 C.3 1 UNK 0.1070 84 C43 1.3804 3.5986 -0.0671 C.2 1 UNK 0.2371 85 C44 3.4838 7.3460 1.5003 C.ar 1 UNK 0.1247 86 C45 4.7360 3.0660 -0.4901 C.2 1 UNK 0.2386 87 C46 -0.6582 5.6076 -0.8438 C.2 1 UNK 0.2379 88 C47 5.1549 5.6344 1.8865 C.ar 1 UNK -0.0529 89 C48 2.9763 0.1328 0.5980 C.ar 1 UNK -0.0153 90 C49 5.0393 -1.7118 0.9557 C.ar 1 UNK 0.1469 91 C50 4.3616 6.6822 2.3616 C.ar 1 UNK -0.0192 92 C51 11.8985 -1.7597 1.0668 C.ar 1 UNK 0.1286 93 C52 6.1203 -17.0198 1.0050 C.3 1 UNK -0.0627 94 C53 5.9520 -18.0181 -1.2942 C.3 1 UNK -0.0627 95 C54 10.4384 2.4556 0.9481 C.2 1 UNK 0.2388 96 C55 11.6474 3.3538 1.0239 C.3 1 UNK 0.1265 97 C56 3.9408 -0.0348 -0.3990 C.ar 1 UNK -0.0341 98 C57 2.9789 -0.7055 1.7154 C.ar 1 UNK -0.0525 99 C58 4.9841 -0.9446 -0.2126 C.ar 1 UNK 0.0835 100 C59 3.9959 -1.6479 1.8815 C.ar 1 UNK -0.0175 101 C60 -2.2910 5.0935 -2.5430 C.3 1 UNK 0.0165 102 C61 15.0284 1.8654 0.2303 C.3 1 UNK 0.1035 103 C62 14.7445 0.8009 -0.8528 C.3 1 UNK -0.0007 104 C63 13.2470 -1.8579 1.4179 C.ar 1 UNK -0.0191 105 C64 11.5336 -1.0659 -0.0924 C.ar 1 UNK -0.0191 106 C65 13.7875 -0.2451 -0.2932 C.ar 1 UNK -0.0449 107 C66 11.5371 4.7508 0.3918 C.ar 1 UNK 0.0069 108 C67 -2.9836 6.4165 -2.9228 C.3 1 UNK 0.0030 109 C68 13.7928 2.1757 1.0340 C.2 1 UNK 0.2345 110 C69 14.2004 -1.1075 0.7251 C.ar 1 UNK -0.0550 111 C70 12.4834 -0.3146 -0.7862 C.ar 1 UNK -0.0550 112 C71 -3.2883 7.2377 -1.6555 C.3 1 UNK -0.0310 113 C72 12.5629 5.6408 0.7268 C.ar 1 UNK -0.0123 114 C73 10.5298 5.1886 -0.4810 C.ar 1 UNK 0.0879 115 C74 16.5549 3.2437 -1.0776 C.2 1 UNK 0.2665 116 C75 12.5992 6.9408 0.2173 C.ar 1 UNK 0.1325 117 C76 16.8198 4.6071 -1.6526 C.3 1 UNK 0.0805 118 C77 10.5154 6.5155 -0.9240 C.ar 1 UNK 0.1389 119 C78 11.5435 7.3933 -0.5745 C.ar 1 UNK 0.0236 120 C79 16.5116 5.6729 -0.6015 C.ar 1 UNK 0.0129 121 C80 -2.5045 9.4254 -2.2806 C.3 1 UNK -0.0433 122 C81 -2.1913 8.6358 -0.0365 C.3 1 UNK -0.0433 123 C82 14.9436 7.2144 0.4241 C.ar 1 UNK 0.1701 124 C83 15.2336 6.2339 -0.5309 C.ar 1 UNK -0.0067 125 C84 17.5033 6.0880 0.2908 C.ar 1 UNK -0.0491 126 C85 15.9421 7.6325 1.3081 C.ar 1 UNK 0.1591 127 C86 17.2183 7.0683 1.2441 C.ar 1 UNK -0.0160 128 C87 18.3462 5.8880 -3.0098 C.3 1 UNK -0.0438 129 H 8.5390 -6.8657 -2.2628 H 1 UNK 0.2100 130 H1 10.9408 -6.7217 1.5368 H 1 UNK 0.2100 131 H2 3.1160 15.0483 -1.2588 H 1 UNK 0.2100 132 H3 2.4096 15.0967 0.5420 H 1 UNK 0.2100 133 H4 4.4493 12.5150 -3.1223 H 1 UNK 0.2102 134 H5 1.8017 12.8543 4.2821 H 1 UNK 0.2095 135 H6 0.4930 10.4698 -4.0241 H 1 UNK 0.2921 136 H7 0.0409 1.3739 -0.1274 H 1 UNK 0.2103 137 H8 2.0720 8.7992 1.4107 H 1 UNK 0.2922 138 H9 8.7779 6.3857 -1.9627 H 1 UNK 0.2922 139 H10 14.8105 8.9925 2.2991 H 1 UNK 0.2923 140 H11 8.6193 -6.3588 2.0631 H 1 UNK 0.1493 141 H12 2.3560 4.8003 -1.3877 H 1 UNK 0.1498 142 H13 6.5490 3.7689 2.0008 H 1 UNK 0.1498 143 H14 9.7448 3.1992 2.6960 H 1 UNK 0.1498 144 H15 3.6390 3.3179 1.1896 H 1 UNK 0.1496 145 H16 -0.1927 5.3284 -2.8025 H 1 UNK 0.1487 146 H17 12.8413 2.8000 -0.6388 H 1 UNK 0.1498 147 H18 14.8037 3.9026 -0.3088 H 1 UNK 0.1497 148 H19 -1.3363 7.8396 -1.7195 H 1 UNK 0.2028 149 H20 18.8312 4.8261 -1.3270 H 1 UNK 0.2022 150 H21 18.4529 3.8774 -2.6479 H 1 UNK 0.2022 151 H22 7.3479 -6.0303 -0.5749 H 1 UNK 0.0587 152 H23 9.5126 -7.4354 -0.2267 H 1 UNK 0.0641 153 H24 11.5383 -6.0623 -0.6158 H 1 UNK 0.0650 154 H25 7.3163 -3.8328 -0.1190 H 1 UNK 0.1076 155 H26 10.8025 -3.5994 0.4230 H 1 UNK 0.0686 156 H27 4.6138 13.5006 -0.4092 H 1 UNK 0.0648 157 H28 1.6843 12.9349 0.1193 H 1 UNK 0.0647 158 H29 2.7639 11.5861 -1.8408 H 1 UNK 0.0683 159 H30 4.1186 12.2432 1.7516 H 1 UNK 0.0647 160 H31 5.0608 11.0419 0.0191 H 1 UNK 0.1084 161 H32 1.1549 11.9842 2.2334 H 1 UNK 0.0584 162 H33 2.2937 10.9452 3.0644 H 1 UNK 0.0584 163 H34 5.6422 -5.9093 0.0636 H 1 UNK 0.0358 164 H35 4.6718 -6.9975 1.0242 H 1 UNK 0.0358 165 H36 6.9890 -7.9934 -0.6261 H 1 UNK 0.0270 166 H37 5.3895 -7.8426 -1.3044 H 1 UNK 0.0270 167 H38 4.4815 -9.3661 0.3532 H 1 UNK 0.0265 168 H39 6.0104 -9.4042 1.2068 H 1 UNK 0.0265 169 H40 7.0799 -10.4872 -0.7128 H 1 UNK 0.0265 170 H41 5.5914 -10.4047 -1.6159 H 1 UNK 0.0265 171 H42 4.4851 -11.8359 0.0591 H 1 UNK 0.0265 172 H43 5.9661 -11.8958 0.9896 H 1 UNK 0.0265 173 H44 7.1100 -13.0242 -0.8573 H 1 UNK 0.0265 174 H45 5.6745 -12.9117 -1.8430 H 1 UNK 0.0265 175 H46 7.8247 2.0719 2.8972 H 1 UNK 0.0646 176 H47 6.3335 0.0738 1.6256 H 1 UNK 0.0659 177 H48 10.4784 0.2170 2.2499 H 1 UNK 0.0659 178 H49 0.7983 6.0945 0.5677 H 1 UNK 0.0646 179 H50 4.4455 -14.3213 -0.2530 H 1 UNK 0.0265 180 H51 5.8467 -14.3891 0.7908 H 1 UNK 0.0265 181 H52 2.5095 10.4696 -2.6934 H 1 UNK 0.0691 182 H53 6.4837 4.2481 -0.7553 H 1 UNK 0.0646 183 H54 7.1224 -15.5151 -0.9942 H 1 UNK 0.0268 184 H55 5.7179 -15.4487 -2.0360 H 1 UNK 0.0268 185 H56 2.4549 2.1823 -1.3025 H 1 UNK 0.0624 186 H57 -0.3630 7.4153 -2.4210 H 1 UNK 0.0658 187 H58 4.2362 5.7213 -1.3309 H 1 UNK 0.0628 188 H59 4.4641 -16.7899 -0.3414 H 1 UNK 0.0295 189 H60 1.7239 1.5537 1.5003 H 1 UNK 0.0667 190 H61 5.8145 5.1573 2.5207 H 1 UNK 0.0622 191 H62 4.4242 6.9667 3.3516 H 1 UNK 0.0654 192 H63 7.1876 -17.0628 0.9432 H 1 UNK 0.0232 193 H64 5.7505 -17.9305 1.4278 H 1 UNK 0.0232 194 H65 5.8318 -16.1962 1.6241 H 1 UNK 0.0232 195 H66 7.0195 -18.0563 -1.3558 H 1 UNK 0.0232 196 H67 5.5424 -17.8924 -2.2747 H 1 UNK 0.0232 197 H68 5.5864 -18.9294 -0.8691 H 1 UNK 0.0232 198 H69 11.7461 3.4570 2.0843 H 1 UNK 0.0646 199 H70 3.8824 0.5128 -1.2718 H 1 UNK 0.0637 200 H71 2.2281 -0.6282 2.4192 H 1 UNK 0.0622 201 H72 3.9764 -2.2947 2.6854 H 1 UNK 0.0655 202 H73 -2.8199 4.6369 -1.7327 H 1 UNK 0.0464 203 H74 -2.2918 4.4414 -3.3913 H 1 UNK 0.0464 204 H75 15.8051 1.4665 0.8488 H 1 UNK 0.0598 205 H76 15.6613 0.3295 -1.1395 H 1 UNK 0.0336 206 H77 14.3035 1.2688 -1.7081 H 1 UNK 0.0336 207 H78 13.5380 -2.4824 2.1862 H 1 UNK 0.0654 208 H79 10.5610 -1.1098 -0.4347 H 1 UNK 0.0654 209 H80 -3.8987 6.2027 -3.4344 H 1 UNK 0.0332 210 H81 -2.3344 6.9816 -3.5585 H 1 UNK 0.0332 211 H82 15.2011 -1.1897 0.9637 H 1 UNK 0.0621 212 H83 12.2249 0.1831 -1.6525 H 1 UNK 0.0621 213 H84 -4.2316 7.7299 -1.7687 H 1 UNK 0.0815 214 H85 -3.3238 6.5839 -0.8093 H 1 UNK 0.0815 215 H86 13.3110 5.3294 1.3659 H 1 UNK 0.0658 216 H87 16.1807 4.7574 -2.4975 H 1 UNK 0.1003 217 H88 11.5225 8.3723 -0.9004 H 1 UNK 0.0691 218 H89 -3.4464 9.8493 -2.0013 H 1 UNK 0.0777 219 H90 -2.5336 9.1397 -3.3113 H 1 UNK 0.0777 220 H91 -1.7300 10.1487 -2.1327 H 1 UNK 0.0777 221 H92 -3.1334 9.0577 0.2452 H 1 UNK 0.0777 222 H93 -1.4181 9.3611 0.1083 H 1 UNK 0.0777 223 H94 -1.9910 7.7755 0.5674 H 1 UNK 0.0777 224 H95 14.4998 5.9233 -1.1867 H 1 UNK 0.0660 225 H96 18.4460 5.6705 0.2456 H 1 UNK 0.0624 226 H97 17.9515 7.3761 1.9019 H 1 UNK 0.0655 227 H98 18.0907 6.7754 -2.4692 H 1 UNK 0.0777 228 H99 17.6911 5.7805 -3.8490 H 1 UNK 0.0777 229 H100 19.3572 5.9582 -3.3532 H 1 UNK 0.0777 @BOND 1 99 1 1 2 114 2 1 3 44 3 1 4 3 45 1 5 55 4 1 6 6 49 1 7 50 6 1 8 59 8 1 9 51 12 ar 10 51 13 ar 11 53 14 1 12 52 15 2 13 60 16 1 14 16 90 1 15 61 17 1 16 92 17 1 17 80 18 1 18 85 20 1 19 82 21 2 20 84 22 2 21 86 23 2 22 87 24 2 23 95 25 2 24 109 26 2 25 27 116 1 26 123 27 1 27 118 28 1 28 115 29 2 29 126 30 1 30 31 52 am 31 32 70 1 32 84 32 am 33 33 74 1 34 82 33 am 35 34 67 1 36 95 34 am 37 35 76 1 38 86 35 am 39 87 36 am 40 36 101 1 41 96 37 1 42 37 109 am 43 38 102 1 44 115 38 am 45 112 39 1 46 39 121 1 47 39 122 1 48 40 128 1 49 41 31 1 50 41 42 1 51 44 41 1 52 42 5 1 53 42 43 1 54 43 7 1 55 45 43 1 56 4 44 1 57 45 51 1 58 46 9 1 59 46 47 1 60 48 46 1 61 47 10 1 62 49 47 1 63 48 11 1 64 50 48 1 65 49 53 1 66 8 50 1 67 52 54 1 68 54 56 1 69 60 55 ar 70 61 55 ar 71 56 57 1 72 57 58 1 73 58 63 1 74 62 59 ar 75 59 73 ar 76 68 60 ar 77 69 61 ar 78 62 65 ar 79 72 62 1 80 63 66 1 81 67 64 1 82 64 68 ar 83 64 69 ar 84 65 70 1 85 65 78 ar 86 66 71 1 87 67 82 1 88 70 87 1 89 71 75 1 90 79 72 ar 91 72 85 ar 92 73 80 ar 93 74 77 1 94 74 86 1 95 75 81 1 96 76 83 1 97 76 84 1 98 77 79 ar 99 77 88 ar 100 78 80 ar 101 81 93 1 102 81 94 1 103 83 19 1 104 83 89 1 105 91 85 ar 106 88 91 ar 107 97 89 ar 108 98 89 ar 109 90 99 ar 110 90 100 ar 111 104 92 ar 112 105 92 ar 113 96 95 1 114 107 96 1 115 99 97 ar 116 100 98 ar 117 101 108 1 118 102 103 1 119 102 109 1 120 103 106 1 121 110 104 ar 122 111 105 ar 123 106 110 ar 124 106 111 ar 125 113 107 ar 126 107 114 ar 127 108 112 1 128 116 113 ar 129 118 114 ar 130 117 115 1 131 116 119 ar 132 117 40 1 133 120 117 1 134 119 118 ar 135 124 120 ar 136 120 125 ar 137 123 124 ar 138 123 126 ar 139 125 127 ar 140 126 127 ar 141 5 129 1 142 7 130 1 143 9 131 1 144 10 132 1 145 11 133 1 146 14 134 1 147 18 135 1 148 19 136 1 149 20 137 1 150 28 138 1 151 30 139 1 152 31 140 1 153 32 141 1 154 33 142 1 155 34 143 1 156 35 144 1 157 36 145 1 158 37 146 1 159 38 147 1 160 39 148 1 161 40 149 1 162 40 150 1 163 41 151 1 164 42 152 1 165 43 153 1 166 44 154 1 167 45 155 1 168 46 156 1 169 47 157 1 170 48 158 1 171 49 159 1 172 50 160 1 173 53 161 1 174 53 162 1 175 54 163 1 176 54 164 1 177 56 165 1 178 56 166 1 179 57 167 1 180 57 168 1 181 58 169 1 182 58 170 1 183 63 171 1 184 63 172 1 185 66 173 1 186 66 174 1 187 67 175 1 188 68 176 1 189 69 177 1 190 70 178 1 191 71 179 1 192 71 180 1 193 73 181 1 194 74 182 1 195 75 183 1 196 75 184 1 197 76 185 1 198 78 186 1 199 79 187 1 200 81 188 1 201 83 189 1 202 88 190 1 203 91 191 1 204 93 192 1 205 93 193 1 206 93 194 1 207 94 195 1 208 94 196 1 209 94 197 1 210 96 198 1 211 97 199 1 212 98 200 1 213 100 201 1 214 101 202 1 215 101 203 1 216 102 204 1 217 103 205 1 218 103 206 1 219 104 207 1 220 105 208 1 221 108 209 1 222 108 210 1 223 110 211 1 224 111 212 1 225 112 213 1 226 112 214 1 227 113 215 1 228 117 216 1 229 119 217 1 230 121 218 1 231 121 219 1 232 121 220 1 233 122 221 1 234 122 222 1 235 122 223 1 236 124 224 1 237 125 225 1 238 127 226 1 239 128 227 1 240 128 228 1 241 128 229 1 @MOLECULE FDBD01394 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 10.3706 0.0400 0.0934 Cl 1 UNK -0.0758 2 S 7.6677 -1.1901 0.0860 S.2 1 UNK -0.0722 3 O 1.8007 0.9011 -1.0879 O.3 1 UNK -0.4436 4 O1 -8.6550 0.2553 0.6213 O.3 1 UNK -0.3690 5 O2 0.1775 2.4808 -0.9718 O.2 1 UNK -0.2259 6 O3 -6.2817 -2.0192 -0.7746 O.2 1 UNK -0.2727 7 O4 4.8614 -2.1152 0.1217 O.2 1 UNK -0.2696 8 N -0.2981 0.1823 -0.6724 N.am 1 UNK -0.2337 9 N1 -5.8699 0.0545 0.2606 N.am 1 UNK -0.2673 10 N2 3.8777 -0.1062 0.6485 N.am 1 UNK -0.3073 11 C 1.9156 -0.4881 -0.7495 C.3 1 UNK 0.1361 12 C1 0.4959 -1.0087 -0.8148 C.3 1 UNK 0.0616 13 C2 2.5350 -0.6071 0.6361 C.3 1 UNK 0.0506 14 C3 -1.7022 0.1501 -0.4373 C.ar 1 UNK 0.0397 15 C4 0.4969 1.3024 -0.9014 C.2 1 UNK 0.4076 16 C5 -4.4467 0.0871 0.0221 C.ar 1 UNK 0.0365 17 C6 -6.5198 1.2819 0.7382 C.3 1 UNK 0.0433 18 C7 -2.3460 -1.0689 -0.2248 C.ar 1 UNK -0.0384 19 C8 -2.4338 1.3375 -0.4195 C.ar 1 UNK -0.0384 20 C9 -3.7214 -1.1006 0.0054 C.ar 1 UNK -0.0385 21 C10 -3.8092 1.3060 -0.1892 C.ar 1 UNK -0.0385 22 C11 -7.8077 0.9980 1.4836 C.3 1 UNK 0.0644 23 C12 -6.6586 -1.0445 -0.1213 C.2 1 UNK 0.2456 24 C13 -8.1017 -1.0151 0.3701 C.3 1 UNK 0.1242 25 C14 4.9866 -0.9173 0.3825 C.2 1 UNK 0.2508 26 C15 6.2963 -0.2505 0.4005 C.ar 1 UNK 0.0752 27 C16 6.5494 1.0542 0.6445 C.ar 1 UNK -0.0411 28 C17 7.9479 1.3169 0.5731 C.ar 1 UNK -0.0355 29 C18 8.6725 0.1833 0.2769 C.ar 1 UNK 0.0787 30 H 4.0257 0.8456 0.8521 H 1 UNK 0.1492 31 H1 2.5478 -1.0531 -1.4022 H 1 UNK 0.0766 32 H2 0.3054 -1.4869 -1.7529 H 1 UNK 0.0507 33 H3 0.2845 -1.7455 -0.0683 H 1 UNK 0.0507 34 H4 1.9465 -0.0452 1.3309 H 1 UNK 0.0499 35 H5 2.5567 -1.6413 0.9098 H 1 UNK 0.0499 36 H6 -6.7396 1.9048 -0.1036 H 1 UNK 0.0491 37 H7 -5.8484 1.7649 1.4171 H 1 UNK 0.0491 38 H8 -1.8047 -1.9474 -0.2379 H 1 UNK 0.0637 39 H9 -1.9575 2.2394 -0.5767 H 1 UNK 0.0637 40 H10 -4.1995 -2.0016 0.1628 H 1 UNK 0.0637 41 H11 -4.3521 2.1835 -0.1756 H 1 UNK 0.0637 42 H12 -7.5995 0.4303 2.3664 H 1 UNK 0.0576 43 H13 -8.2803 1.9131 1.7738 H 1 UNK 0.0576 44 H14 -8.7073 -1.4924 -0.3717 H 1 UNK 0.0657 45 H15 -8.0876 -1.5100 1.3187 H 1 UNK 0.0657 46 H16 5.8289 1.7628 0.8538 H 1 UNK 0.0631 47 H17 8.3686 2.2469 0.7253 H 1 UNK 0.0638 @BOND 1 1 29 1 2 2 26 ar 3 2 29 ar 4 3 11 1 5 3 15 1 6 4 22 1 7 4 24 1 8 5 15 2 9 6 23 2 10 7 25 2 11 8 12 1 12 8 14 1 13 8 15 am 14 9 16 1 15 9 17 1 16 9 23 am 17 10 13 1 18 10 25 am 19 11 12 1 20 11 13 1 21 14 18 ar 22 14 19 ar 23 16 20 ar 24 16 21 ar 25 17 22 1 26 18 20 ar 27 19 21 ar 28 23 24 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 10 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 24 45 1 49 27 46 1 50 28 47 1 @MOLECULE FDBD01395 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.0162 -1.8163 2.3702 Cl 1 UNK -0.0797 2 O -6.5774 1.4216 0.7145 O.3 1 UNK -0.3932 3 O1 -0.4922 3.5436 0.5460 O.2 1 UNK -0.2700 4 O2 5.6028 -2.6935 -0.4452 O.3 1 UNK -0.4937 5 N -4.7508 -0.9727 -0.0426 N.pl3 1 UNK -0.2944 6 N1 -2.4646 -0.6094 0.1225 N.ar 1 UNK -0.1988 7 N2 -3.9882 1.1975 -0.3481 N.ar 1 UNK -0.2219 8 N3 -0.1358 -0.1986 0.2846 N.pl3 1 UNK -0.3242 9 N4 0.4561 2.3625 -1.2098 N.am 1 UNK -0.3041 10 N5 3.5886 1.8262 -1.1387 N.ar 1 UNK -0.2387 11 N6 2.8534 3.1915 0.7059 N.ar 1 UNK -0.2387 12 C -6.1371 -0.6475 -0.4022 C.3 1 UNK 0.0493 13 C1 -6.7467 -2.0221 -0.7143 C.3 1 UNK -0.0307 14 C2 -6.0059 -2.9613 0.2230 C.3 1 UNK -0.0354 15 C3 -4.5854 -2.4034 0.2256 C.3 1 UNK 0.0153 16 C4 -6.8543 0.0335 0.7625 C.3 1 UNK 0.0628 17 C5 -3.6886 -0.0902 -0.0917 C.ar 1 UNK 0.2198 18 C6 -1.4515 0.2802 0.0679 C.ar 1 UNK 0.1363 19 C7 -1.6250 1.6254 -0.1860 C.ar 1 UNK 0.0945 20 C8 -2.9283 2.0314 -0.3883 C.ar 1 UNK 0.0466 21 C9 0.1501 -1.5701 0.5545 C.3 1 UNK 0.0357 22 C10 -0.5345 2.5855 -0.2463 C.2 1 UNK 0.2492 23 C11 1.6015 -1.8667 0.2968 C.ar 1 UNK -0.0288 24 C12 2.5358 -1.7246 1.3227 C.ar 1 UNK -0.0352 25 C13 2.0134 -2.2840 -0.9689 C.ar 1 UNK -0.0535 26 C14 1.6128 3.2125 -1.3782 C.3 1 UNK 0.0718 27 C15 3.8821 -2.0001 1.0831 C.ar 1 UNK 0.0828 28 C16 3.3598 -2.5591 -1.2085 C.ar 1 UNK -0.0182 29 C17 4.2941 -2.4173 -0.1825 C.ar 1 UNK 0.1383 30 C18 2.7616 2.7100 -0.5484 C.ar 1 UNK 0.1459 31 C19 5.9224 -3.1129 -1.7701 C.3 1 UNK 0.0789 32 C20 4.6076 1.3963 -0.3659 C.ar 1 UNK 0.0311 33 C21 3.8951 2.7196 1.4220 C.ar 1 UNK 0.0311 34 C22 4.8128 1.8122 0.9337 C.ar 1 UNK -0.0254 35 H -7.0274 1.8667 1.4496 H 1 UNK 0.2095 36 H1 0.6116 0.4411 0.2474 H 1 UNK 0.1478 37 H2 0.3596 1.5843 -1.8051 H 1 UNK 0.1495 38 H3 -6.2162 0.0362 -1.2215 H 1 UNK 0.0523 39 H4 -6.5792 -2.2914 -1.7362 H 1 UNK 0.0284 40 H5 -7.8075 -2.0479 -0.5766 H 1 UNK 0.0284 41 H6 -6.0231 -3.9651 -0.1472 H 1 UNK 0.0281 42 H7 -6.4401 -3.0075 1.1998 H 1 UNK 0.0281 43 H8 -4.1203 -2.5583 1.1767 H 1 UNK 0.0465 44 H9 -3.9595 -2.8826 -0.4980 H 1 UNK 0.0465 45 H10 -7.9090 -0.1267 0.6796 H 1 UNK 0.0576 46 H11 -6.5135 -0.3752 1.6908 H 1 UNK 0.0576 47 H12 -3.1022 3.0301 -0.5814 H 1 UNK 0.0839 48 H13 -0.4530 -2.1866 -0.0788 H 1 UNK 0.0511 49 H14 -0.0671 -1.7728 1.5824 H 1 UNK 0.0511 50 H15 2.2310 -1.4156 2.2590 H 1 UNK 0.0636 51 H16 1.3222 -2.3892 -1.7279 H 1 UNK 0.0622 52 H17 1.3660 4.2076 -1.0718 H 1 UNK 0.0543 53 H18 1.9009 3.2043 -2.4086 H 1 UNK 0.0543 54 H19 3.6647 -2.8676 -2.1449 H 1 UNK 0.0655 55 H20 6.9741 -3.2961 -1.8423 H 1 UNK 0.0660 56 H21 5.6455 -2.3464 -2.4634 H 1 UNK 0.0660 57 H22 5.3874 -4.0109 -1.9988 H 1 UNK 0.0660 58 H23 5.2717 0.7175 -0.7699 H 1 UNK 0.0830 59 H24 4.0122 3.0566 2.3904 H 1 UNK 0.0830 60 H25 5.6012 1.4671 1.5033 H 1 UNK 0.0648 @BOND 1 1 27 1 2 2 16 1 3 3 22 2 4 4 29 1 5 4 31 1 6 5 12 1 7 5 15 1 8 5 17 1 9 6 17 ar 10 6 18 ar 11 7 17 ar 12 7 20 ar 13 8 18 1 14 8 21 1 15 9 22 am 16 9 26 1 17 10 30 ar 18 10 32 ar 19 11 30 ar 20 11 33 ar 21 12 13 1 22 12 16 1 23 13 14 1 24 14 15 1 25 18 19 ar 26 19 20 ar 27 19 22 1 28 21 23 1 29 23 24 ar 30 23 25 ar 31 24 27 ar 32 25 28 ar 33 26 30 1 34 27 29 ar 35 28 29 ar 36 32 34 ar 37 33 34 ar 38 2 35 1 39 8 36 1 40 9 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 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-4.5374 0.2003 1.0250 H 1 UNK 0.1994 19 H6 -0.8031 -1.8136 0.4054 H 1 UNK 0.0330 20 H7 -0.6545 -0.9247 -1.1404 H 1 UNK 0.0330 21 H8 -1.8679 0.9262 -0.1969 H 1 UNK 0.0319 22 H9 -2.0627 0.0021 1.3068 H 1 UNK 0.0319 23 H10 1.6881 -2.0343 0.5629 H 1 UNK 0.1086 24 H11 -3.1765 -0.7794 -1.3568 H 1 UNK 0.0813 25 H12 -3.3702 -1.6358 0.1794 H 1 UNK 0.0813 @BOND 1 1 10 1 2 2 10 1 3 3 12 ar 4 4 12 ar 5 5 7 1 6 6 11 1 7 7 8 1 8 7 10 1 9 7 12 1 10 8 9 1 11 9 11 1 12 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 11 24 1 24 11 25 1 @MOLECULE FDBD01397 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.8253 -1.4892 -0.0532 P.3 1 UNK 0.1642 2 P1 -1.7082 1.7007 0.0222 P.3 1 UNK 0.1642 3 O -3.1585 -1.4176 -0.9648 O.3 1 UNK -0.3534 4 O1 -2.4173 -1.3107 1.4420 O.3 1 UNK -0.3534 5 O2 -0.5318 2.7126 -0.4331 O.3 1 UNK -0.3534 6 O3 -2.8253 1.8989 -1.1300 O.3 1 UNK -0.3534 7 O4 -0.9794 -2.7136 -0.2429 O.2 1 UNK -0.4544 8 O5 -2.1915 1.8946 1.4292 O.2 1 UNK -0.4544 9 N 0.0878 0.0992 0.6274 N.4 1 UNK 0.2416 10 C 1.0296 -1.0089 0.4881 C.3 1 UNK -0.0215 11 C1 2.2542 -0.8793 1.4026 C.3 1 UNK -0.0097 12 C2 1.4009 -1.2766 -0.9765 C.3 1 UNK -0.0097 13 C3 2.9880 0.4604 1.4360 C.3 1 UNK -0.0480 14 C4 2.1367 -0.1705 -1.7263 C.3 1 UNK -0.0480 15 C5 3.2764 1.1633 0.1127 C.3 1 UNK -0.0529 16 C6 3.4610 0.2595 -1.0993 C.3 1 UNK -0.0529 17 C7 -0.9973 0.0770 -0.3340 C.3 1 UNK 0.0825 18 H 0.6013 0.9728 0.5110 H 1 UNK 0.2028 19 H1 -0.3354 0.0117 1.5513 H 1 UNK 0.2028 20 H2 0.5134 -1.8811 0.8311 H 1 UNK 0.0851 21 H3 2.9610 -1.6212 1.0944 H 1 UNK 0.0320 22 H4 1.8615 -0.9928 2.3915 H 1 UNK 0.0320 23 H5 0.4931 -1.4752 -1.5069 H 1 UNK 0.0320 24 H6 2.0943 -2.0907 -0.9392 H 1 UNK 0.0320 25 H7 3.9290 0.2937 1.9172 H 1 UNK 0.0267 26 H8 2.3118 1.1180 1.9411 H 1 UNK 0.0267 27 H9 1.4958 0.6852 -1.7693 H 1 UNK 0.0267 28 H10 2.3761 -0.5689 -2.6901 H 1 UNK 0.0267 29 H11 4.1731 1.7343 0.2344 H 1 UNK 0.0265 30 H12 2.4069 1.7508 -0.0964 H 1 UNK 0.0265 31 H13 4.0318 0.7869 -1.8348 H 1 UNK 0.0265 32 H14 3.9616 -0.6258 -0.7668 H 1 UNK 0.0265 33 H15 -0.8860 0.0349 -1.3974 H 1 UNK 0.1010 @BOND 1 1 3 1 2 1 4 1 3 1 7 2 4 1 17 1 5 2 5 1 6 2 6 1 7 2 8 2 8 2 17 1 9 9 10 1 10 9 17 1 11 10 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 1 17 15 16 1 18 9 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 16 31 1 32 16 32 1 33 17 33 1 @MOLECULE FDBD01398 37 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3652 0.0747 0.0078 O.3 1 UNK -0.4646 2 O1 -0.8057 -1.9129 0.0155 O.2 1 UNK -0.2508 3 O2 -4.4280 1.5883 0.0026 O.2 1 UNK -0.2918 4 N -6.9339 0.6159 -0.0295 N.4 1 UNK 0.2239 5 C 4.1051 -0.3712 -0.0298 C.3 1 UNK -0.0500 6 C1 5.2995 0.5867 -0.0048 C.3 1 UNK -0.0532 7 C2 2.7540 0.3415 -0.0063 C.3 1 UNK -0.0185 8 C3 6.6516 -0.1260 -0.0532 C.3 1 UNK -0.0559 9 C4 1.5988 -0.6510 0.0009 C.3 1 UNK 0.0925 10 C5 7.8032 0.8629 0.0471 C.3 1 UNK -0.0653 11 C6 -1.9737 0.2234 0.0310 C.3 1 UNK 0.0518 12 C7 -3.2938 -0.5426 0.0247 C.3 1 UNK 0.0212 13 C8 -0.7671 -0.6902 0.0147 C.2 1 UNK 0.3075 14 C9 -4.5204 0.3616 -0.0008 C.2 1 UNK 0.1778 15 C10 -5.8548 -0.3610 -0.0200 C.3 1 UNK 0.0242 16 H -7.8313 0.1312 -0.0424 H 1 UNK 0.1998 17 H1 -6.8531 1.2038 -0.8591 H 1 UNK 0.1998 18 H2 -6.8735 1.1973 0.8064 H 1 UNK 0.1998 19 H3 4.1658 -1.0111 0.8256 H 1 UNK 0.0266 20 H4 4.1578 -0.9173 -0.9485 H 1 UNK 0.0266 21 H5 5.2525 1.1638 0.8950 H 1 UNK 0.0265 22 H6 5.2329 1.1970 -0.8811 H 1 UNK 0.0265 23 H7 2.6734 0.9624 -0.8740 H 1 UNK 0.0298 24 H8 2.6990 0.9268 0.8877 H 1 UNK 0.0298 25 H9 6.7308 -0.6603 -0.9768 H 1 UNK 0.0263 26 H10 6.7094 -0.7963 0.7789 H 1 UNK 0.0263 27 H11 1.6486 -1.2667 -0.8728 H 1 UNK 0.0697 28 H12 1.6593 -1.2720 0.8701 H 1 UNK 0.0697 29 H13 7.7623 1.5429 -0.7780 H 1 UNK 0.0230 30 H14 8.7320 0.3321 0.0261 H 1 UNK 0.0230 31 H15 7.7253 1.4093 0.9638 H 1 UNK 0.0230 32 H16 -1.9332 0.8280 0.9129 H 1 UNK 0.0382 33 H17 -1.9409 0.8173 -0.8584 H 1 UNK 0.0382 34 H18 -3.3380 -1.1488 0.9053 H 1 UNK 0.0349 35 H19 -3.3146 -1.1271 -0.8713 H 1 UNK 0.0349 36 H20 -5.9178 -0.9710 -0.8969 H 1 UNK 0.0894 37 H21 -5.9394 -0.9783 0.8499 H 1 UNK 0.0894 @BOND 1 1 9 1 2 1 13 1 3 2 13 2 4 3 14 2 5 4 15 1 6 5 6 1 7 5 7 1 8 6 8 1 9 7 9 1 10 8 10 1 11 11 12 1 12 11 13 1 13 12 14 1 14 14 15 1 15 4 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 8 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 10 31 1 31 11 32 1 32 11 33 1 33 12 34 1 34 12 35 1 35 15 36 1 36 15 37 1 @MOLECULE FDBD01399 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8471 0.3146 -2.1200 O.3 1 UNK -0.3812 2 O1 3.0438 1.4029 0.1845 O.co2 1 UNK -0.5441 3 O2 -3.2452 -1.6417 0.2984 O.3 1 UNK -0.5033 4 O3 -3.7870 1.0645 0.6300 O.3 1 UNK -0.5033 5 O4 2.1756 0.4319 2.0402 O.co2 1 UNK -0.5441 6 N 1.7916 -1.9310 0.8386 N.4 1 UNK 0.2270 7 C 1.2902 -0.6070 -1.1797 C.3 1 UNK 0.1279 8 C1 2.2845 -0.8566 -0.0297 C.3 1 UNK 0.0466 9 C2 -0.0760 -0.1612 -0.6933 C.ar 1 UNK -0.0097 10 C3 -1.0367 -1.1166 -0.4205 C.ar 1 UNK -0.0107 11 C4 -0.3246 1.1893 -0.5353 C.ar 1 UNK -0.0522 12 C5 2.4745 0.3667 0.8543 C.2 1 UNK 0.0922 13 C6 -2.2927 -0.7065 0.0271 C.ar 1 UNK 0.1586 14 C7 -1.5805 1.5993 -0.0880 C.ar 1 UNK -0.0162 15 C8 -2.5646 0.6514 0.1934 C.ar 1 UNK 0.1582 16 H 2.7175 -0.0029 -2.4073 H 1 UNK 0.2105 17 H1 -3.0542 -2.5519 0.1840 H 1 UNK 0.2923 18 H2 -4.4537 0.4345 0.8213 H 1 UNK 0.2923 19 H3 1.6488 -2.7763 0.2859 H 1 UNK 0.2002 20 H4 0.9076 -1.6479 1.2615 H 1 UNK 0.2002 21 H5 2.4756 -2.1160 1.5723 H 1 UNK 0.2002 22 H6 1.1282 -1.5426 -1.6729 H 1 UNK 0.0705 23 H7 3.2149 -1.1104 -0.4932 H 1 UNK 0.0944 24 H8 -0.8278 -2.1194 -0.5462 H 1 UNK 0.0659 25 H9 0.4087 1.8844 -0.7453 H 1 UNK 0.0622 26 H10 -1.7818 2.6040 0.0348 H 1 UNK 0.0655 @BOND 1 1 7 1 2 2 12 ar 3 3 13 1 4 4 15 1 5 5 12 ar 6 6 8 1 7 7 8 1 8 7 9 1 9 8 12 1 10 9 10 ar 11 9 11 ar 12 10 13 ar 13 11 14 ar 14 13 15 ar 15 14 15 ar 16 1 16 1 17 3 17 1 18 4 18 1 19 6 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 10 24 1 25 11 25 1 26 14 26 1 @MOLECULE FDBD01400 75 78 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9694 -2.7364 1.7145 S.O2 1 UNK 0.0584 2 O 3.0089 -1.8057 2.8263 O.2 1 UNK -0.1530 3 O1 3.1303 -4.1588 1.9475 O.2 1 UNK -0.1530 4 O2 -2.1966 -2.0410 -1.0923 O.3 1 UNK -0.4911 5 O3 -0.2943 3.5378 0.7874 O.2 1 UNK -0.2602 6 N 6.7523 1.5072 -1.3329 N.4 1 UNK 0.2353 7 N1 4.0814 -2.2435 0.5267 N.3 1 UNK -0.1898 8 N2 -2.5691 0.1785 0.3284 N.2 1 UNK -0.1820 9 N3 -3.2965 3.5371 0.6298 N.2 1 UNK -0.0998 10 N4 -4.5812 3.1307 0.5257 N.2 1 UNK -0.1602 11 N5 -0.4137 1.2454 0.5483 N.am 1 UNK -0.2631 12 C 5.4096 1.0128 -0.9979 C.3 1 UNK -0.0197 13 C1 4.9279 2.0273 0.0412 C.3 1 UNK -0.0048 14 C2 5.7117 3.3028 -0.2482 C.3 1 UNK -0.0074 15 C3 6.6059 2.9617 -1.4287 C.3 1 UNK -0.0317 16 C4 5.4080 -0.4068 -0.4449 C.3 1 UNK 0.0045 17 C5 4.0214 -0.8689 -0.0158 C.3 1 UNK 0.0225 18 C6 7.2849 0.9415 -2.5666 C.3 1 UNK -0.0428 19 C7 1.4265 -2.5223 0.8789 C.ar 1 UNK 0.1063 20 C8 0.7525 -1.3038 0.9591 C.ar 1 UNK -0.0167 21 C9 -0.4649 -1.1353 0.2993 C.ar 1 UNK 0.1086 22 C10 0.8829 -3.5728 0.1390 C.ar 1 UNK -0.0319 23 C11 -3.1514 1.3836 0.4193 C.2 1 UNK 0.3117 24 C12 -1.1724 0.1822 0.3984 C.2 1 UNK 0.2957 25 C13 -1.0083 -2.1856 -0.4405 C.ar 1 UNK 0.1357 26 C14 -4.4827 1.8006 0.3971 C.2 1 UNK 0.1516 27 C15 -2.3978 2.5134 0.5718 C.2 1 UNK 0.3685 28 C16 -0.3347 -3.4045 -0.5206 C.ar 1 UNK -0.0172 29 C17 -5.6991 0.9839 0.2568 C.3 1 UNK -0.0009 30 C18 -0.9630 2.5204 0.6483 C.2 1 UNK 0.3341 31 C19 -6.1345 0.7874 -1.2088 C.3 1 UNK -0.0502 32 C20 -3.0135 4.9442 0.7874 C.3 1 UNK 0.1649 33 C21 -2.9951 -3.2118 -1.2503 C.3 1 UNK 0.0894 34 C22 -7.3701 -0.0895 -1.3348 C.3 1 UNK -0.0649 35 C23 -4.4599 -2.8051 -1.2983 C.3 1 UNK -0.0215 36 C24 -5.3750 -4.0067 -1.4510 C.3 1 UNK -0.0622 37 H 7.4273 1.2277 -0.6211 H 1 UNK 0.2033 38 H1 3.9682 -2.8776 -0.2642 H 1 UNK 0.1480 39 H2 -3.0887 -0.6506 0.2200 H 1 UNK 0.4553 40 H3 -5.3969 3.6818 0.5408 H 1 UNK 0.2364 41 H4 0.5639 1.1374 0.5907 H 1 UNK 0.1748 42 H5 4.7777 0.9412 -1.8584 H 1 UNK 0.0851 43 H6 5.1344 1.6769 1.0309 H 1 UNK 0.0322 44 H7 3.8714 2.1865 -0.0167 H 1 UNK 0.0322 45 H8 6.3007 3.5819 0.6004 H 1 UNK 0.0319 46 H9 5.0663 4.1292 -0.4610 H 1 UNK 0.0319 47 H10 6.1435 3.2402 -2.3526 H 1 UNK 0.0814 48 H11 7.5425 3.4787 -1.4071 H 1 UNK 0.0814 49 H12 6.0591 -0.4445 0.4033 H 1 UNK 0.0333 50 H13 5.7384 -1.0585 -1.2266 H 1 UNK 0.0333 51 H14 3.6472 -0.2083 0.7381 H 1 UNK 0.0443 52 H15 3.3734 -0.8596 -0.8672 H 1 UNK 0.0443 53 H16 6.6350 1.1858 -3.3807 H 1 UNK 0.0778 54 H17 7.3527 -0.1221 -2.4711 H 1 UNK 0.0778 55 H18 8.2579 1.3456 -2.7534 H 1 UNK 0.0778 56 H19 1.1545 -0.5269 1.5066 H 1 UNK 0.0647 57 H20 1.3816 -4.4744 0.0797 H 1 UNK 0.0638 58 H21 -0.7370 -4.1816 -1.0677 H 1 UNK 0.0655 59 H22 -6.4947 1.4655 0.7860 H 1 UNK 0.0331 60 H23 -5.4789 0.0155 0.6551 H 1 UNK 0.0331 61 H24 -5.3315 0.3287 -1.7471 H 1 UNK 0.0266 62 H25 -6.3760 1.7500 -1.6088 H 1 UNK 0.0266 63 H26 -3.9315 5.4938 0.7962 H 1 UNK 0.1016 64 H27 -2.4051 5.2790 -0.0266 H 1 UNK 0.1016 65 H28 -2.4942 5.1025 1.7094 H 1 UNK 0.1016 66 H29 -2.8323 -3.8720 -0.4241 H 1 UNK 0.0696 67 H30 -2.7279 -3.7137 -2.1567 H 1 UNK 0.0696 68 H31 -7.1589 -1.0620 -0.9417 H 1 UNK 0.0230 69 H32 -7.6444 -0.1733 -2.3657 H 1 UNK 0.0230 70 H33 -8.1767 0.3497 -0.7857 H 1 UNK 0.0230 71 H34 -4.6097 -2.1481 -2.1295 H 1 UNK 0.0295 72 H35 -4.7002 -2.3197 -0.3755 H 1 UNK 0.0295 73 H36 -5.1530 -4.5097 -2.3690 H 1 UNK 0.0231 74 H37 -6.3939 -3.6801 -1.4606 H 1 UNK 0.0231 75 H38 -5.2230 -4.6772 -0.6311 H 1 UNK 0.0231 @BOND 1 1 2 2 2 1 3 2 3 1 7 1 4 1 19 1 5 4 25 1 6 4 33 1 7 5 30 2 8 6 12 1 9 6 15 1 10 6 18 1 11 7 17 1 12 8 23 2 13 8 24 1 14 9 10 1 15 9 27 2 16 9 32 1 17 10 26 2 18 11 24 2 19 11 30 am 20 12 13 1 21 12 16 1 22 13 14 1 23 14 15 1 24 16 17 1 25 19 20 ar 26 19 22 ar 27 20 21 ar 28 21 24 1 29 21 25 ar 30 22 28 ar 31 23 26 1 32 23 27 1 33 25 28 ar 34 26 29 1 35 27 30 1 36 29 31 1 37 31 34 1 38 33 35 1 39 35 36 1 40 6 37 1 41 7 38 1 42 8 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 16 49 1 53 16 50 1 54 17 51 1 55 17 52 1 56 18 53 1 57 18 54 1 58 18 55 1 59 20 56 1 60 22 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 71 34 68 1 72 34 69 1 73 34 70 1 74 35 71 1 75 35 72 1 76 36 73 1 77 36 74 1 78 36 75 1 @MOLECULE FDBD01401 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.8752 3.1540 0.1004 Cl 1 UNK -0.0762 2 S -1.9928 -1.2688 1.6986 S.O2 1 UNK 0.0758 3 S1 -1.3240 -1.7591 -2.4588 S.2 1 UNK -0.0918 4 O 5.0741 2.3553 -0.3091 O.3 1 UNK -0.4526 5 O1 6.2482 0.6548 0.9309 O.3 1 UNK -0.4526 6 O2 0.2178 0.4026 0.2678 O.2 1 UNK -0.2911 7 O3 -0.6312 -1.5697 2.1206 O.2 1 UNK -0.1499 8 O4 -3.1264 -2.0114 2.2376 O.2 1 UNK -0.1499 9 O5 -4.5175 0.3869 0.7767 O.2 1 UNK -0.3364 10 N -2.3043 0.4242 1.9042 N.pl3 1 UNK -0.1821 11 N1 -5.2193 1.1454 -0.1525 N.ar 1 UNK -0.0798 12 C 2.6928 -0.3856 -0.8371 C.ar 1 UNK -0.0333 13 C1 1.3926 -0.6931 -1.5070 C.3 1 UNK 0.0366 14 C2 3.3777 -1.3778 -0.1138 C.ar 1 UNK -0.0432 15 C3 -1.9859 -1.6280 0.0201 C.ar 1 UNK 0.1261 16 C4 -1.0474 -1.2470 -0.8711 C.ar 1 UNK 0.0814 17 C5 3.2148 0.9060 -0.9424 C.ar 1 UNK -0.0123 18 C6 0.1661 -0.4483 -0.6227 C.2 1 UNK 0.1759 19 C7 4.4161 1.1641 -0.3148 C.ar 1 UNK 0.1665 20 C8 5.0866 0.1929 0.3932 C.ar 1 UNK 0.1665 21 C9 4.5927 -1.0900 0.5126 C.ar 1 UNK -0.0130 22 C10 2.8180 -2.7587 0.0014 C.3 1 UNK -0.0393 23 C11 -3.0048 -2.3898 -0.6212 C.ar 1 UNK -0.0273 24 C12 6.2335 2.0256 0.4829 C.3 1 UNK 0.2332 25 C13 -2.7690 -2.5372 -1.9704 C.ar 1 UNK -0.0217 26 C14 -3.3230 0.9637 0.9714 C.ar 1 UNK 0.2554 27 C15 -3.1755 2.0784 0.2206 C.ar 1 UNK 0.1262 28 C16 -4.3976 2.1499 -0.4699 C.ar 1 UNK 0.1009 29 C17 -4.8369 3.1605 -1.4480 C.3 1 UNK -0.0176 30 H -1.8468 0.9768 2.5784 H 1 UNK 0.1768 31 H1 1.3985 -1.7229 -1.7975 H 1 UNK 0.0394 32 H2 1.3098 -0.0310 -2.3435 H 1 UNK 0.0394 33 H3 2.7194 1.6410 -1.4709 H 1 UNK 0.0658 34 H4 5.1029 -1.8114 1.0458 H 1 UNK 0.0658 35 H5 1.8909 -2.8132 -0.5300 H 1 UNK 0.0278 36 H6 2.6523 -2.9915 1.0325 H 1 UNK 0.0278 37 H7 3.5101 -3.4600 -0.4159 H 1 UNK 0.0278 38 H8 -3.8234 -2.7848 -0.1324 H 1 UNK 0.0643 39 H9 6.2506 2.6636 1.3417 H 1 UNK 0.1166 40 H10 7.0923 2.1643 -0.1401 H 1 UNK 0.1166 41 H11 -3.3900 -3.0555 -2.6113 H 1 UNK 0.0694 42 H12 -5.8237 2.9234 -1.7871 H 1 UNK 0.0294 43 H13 -4.1653 3.1662 -2.2810 H 1 UNK 0.0294 44 H14 -4.8407 4.1257 -0.9863 H 1 UNK 0.0294 @BOND 1 1 27 1 2 2 7 2 3 2 8 2 4 2 10 1 5 2 15 1 6 3 16 ar 7 3 25 ar 8 4 19 1 9 4 24 1 10 5 20 1 11 5 24 1 12 6 18 2 13 9 11 ar 14 9 26 ar 15 10 26 1 16 11 28 ar 17 12 13 1 18 12 14 ar 19 12 17 ar 20 13 18 1 21 14 21 ar 22 14 22 1 23 15 16 ar 24 15 23 ar 25 16 18 1 26 17 19 ar 27 19 20 ar 28 20 21 ar 29 23 25 ar 30 26 27 ar 31 27 28 ar 32 28 29 1 33 10 30 1 34 13 31 1 35 13 32 1 36 17 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 29 42 1 46 29 43 1 47 29 44 1 @MOLECULE FDBD01402 63 65 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.0605 -0.2134 0.7379 O.3 1 UNK -0.5068 2 O1 -3.9374 -1.1972 1.6539 O.2 1 UNK -0.2753 3 O2 -5.8886 -0.4502 -1.2526 O.co2 1 UNK -0.5482 4 O3 -7.4130 -2.1141 -1.0165 O.co2 1 UNK -0.5482 5 N 0.4609 -1.0161 0.4678 N.4 1 UNK 0.2360 6 N1 -3.8363 -1.9050 -0.5499 N.am 1 UNK -0.3097 7 C 3.3492 -1.0028 -0.3329 C.3 1 UNK 0.0052 8 C1 2.8587 -1.1178 1.1583 C.3 1 UNK 0.0059 9 C2 2.2100 -0.3300 -1.1566 C.3 1 UNK -0.0027 10 C3 1.4559 -1.7633 1.2457 C.3 1 UNK -0.0284 11 C4 0.8282 -0.9640 -0.9501 C.3 1 UNK -0.0310 12 C5 4.6000 -0.1805 -0.4485 C.ar 1 UNK -0.0374 13 C6 3.6824 -2.3899 -0.9092 C.3 1 UNK -0.0549 14 C7 2.8535 0.2284 1.9095 C.3 1 UNK -0.0568 15 C8 -0.8687 -1.6028 0.6324 C.3 1 UNK -0.0202 16 C9 -1.9911 -0.5797 0.3758 C.3 1 UNK 0.0793 17 C10 5.7633 -0.5837 0.2070 C.ar 1 UNK -0.0165 18 C11 4.5987 0.9869 -1.2119 C.ar 1 UNK -0.0578 19 C12 -1.8502 0.6901 1.2412 C.3 1 UNK -0.0116 20 C13 -3.3539 -1.2518 0.5712 C.2 1 UNK 0.2218 21 C14 6.9253 0.1804 0.0990 C.ar 1 UNK 0.1171 22 C15 5.7605 1.7512 -1.3198 C.ar 1 UNK -0.0580 23 C16 6.9238 1.3478 -0.6644 C.ar 1 UNK -0.0202 24 C17 -2.6073 1.8737 0.6845 C.ar 1 UNK -0.0464 25 C18 -1.9817 2.7447 -0.2074 C.ar 1 UNK -0.0585 26 C19 -3.9314 2.0953 1.0629 C.ar 1 UNK -0.0585 27 C20 -5.1014 -2.6008 -0.5536 C.3 1 UNK 0.0512 28 C21 -2.6803 3.8372 -0.7213 C.ar 1 UNK -0.0615 29 C22 -4.6300 3.1879 0.5491 C.ar 1 UNK -0.0615 30 C23 -4.0046 4.0588 -0.3430 C.ar 1 UNK -0.0617 31 C24 -6.2548 -1.7193 -0.9583 C.2 1 UNK 0.0588 32 H 8.0615 -0.9976 1.2507 H 1 UNK 0.2921 33 H1 0.4395 -0.0601 0.8228 H 1 UNK 0.2034 34 H2 -3.2977 -1.8947 -1.3739 H 1 UNK 0.1491 35 H3 3.5744 -1.7501 1.6408 H 1 UNK 0.0358 36 H4 2.4598 -0.3998 -2.1947 H 1 UNK 0.0325 37 H5 2.1391 0.6816 -0.8153 H 1 UNK 0.0325 38 H6 1.5108 -2.7629 0.8680 H 1 UNK 0.0817 39 H7 1.1500 -1.7549 2.2710 H 1 UNK 0.0817 40 H8 0.0988 -0.3841 -1.4760 H 1 UNK 0.0815 41 H9 0.8628 -1.9666 -1.3223 H 1 UNK 0.0815 42 H10 2.8181 -3.0179 -0.8496 H 1 UNK 0.0238 43 H11 4.4806 -2.8274 -0.3468 H 1 UNK 0.0238 44 H12 3.9802 -2.2891 -1.9320 H 1 UNK 0.0238 45 H13 2.1463 0.8889 1.4529 H 1 UNK 0.0234 46 H14 3.8293 0.6651 1.8656 H 1 UNK 0.0234 47 H15 2.5813 0.0656 2.9314 H 1 UNK 0.0234 48 H16 -0.9611 -1.9723 1.6323 H 1 UNK 0.0822 49 H17 -0.9716 -2.3904 -0.0845 H 1 UNK 0.0822 50 H18 -1.9087 -0.2476 -0.6380 H 1 UNK 0.0450 51 H19 5.7643 -1.4474 0.7719 H 1 UNK 0.0657 52 H20 3.7380 1.2852 -1.6970 H 1 UNK 0.0620 53 H21 -0.8134 0.9472 1.3024 H 1 UNK 0.0322 54 H22 -2.2654 0.4690 2.2023 H 1 UNK 0.0322 55 H23 5.7594 2.6150 -1.8845 H 1 UNK 0.0619 56 H24 7.7835 1.9131 -0.7443 H 1 UNK 0.0654 57 H25 -1.0019 2.5808 -0.4871 H 1 UNK 0.0620 58 H26 -4.3942 1.4510 1.7230 H 1 UNK 0.0620 59 H27 -5.2876 -2.9759 0.4311 H 1 UNK 0.0523 60 H28 -5.0319 -3.3892 -1.2737 H 1 UNK 0.0523 61 H29 -2.2175 4.4815 -1.3813 H 1 UNK 0.0618 62 H30 -5.6097 3.3519 0.8291 H 1 UNK 0.0618 63 H31 -4.5215 4.8671 -0.7232 H 1 UNK 0.0618 @BOND 1 1 21 1 2 2 20 2 3 3 31 ar 4 4 31 ar 5 5 10 1 6 5 11 1 7 5 15 1 8 6 20 am 9 6 27 1 10 7 8 1 11 7 9 1 12 7 12 1 13 7 13 1 14 8 10 1 15 8 14 1 16 9 11 1 17 12 17 ar 18 12 18 ar 19 15 16 1 20 16 19 1 21 16 20 1 22 17 21 ar 23 18 22 ar 24 19 24 1 25 21 23 ar 26 22 23 ar 27 24 25 ar 28 24 26 ar 29 25 28 ar 30 26 29 ar 31 27 31 1 32 28 30 ar 33 29 30 ar 34 1 32 1 35 5 33 1 36 6 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 13 42 1 45 13 43 1 46 13 44 1 47 14 45 1 48 14 46 1 49 14 47 1 50 15 48 1 51 15 49 1 52 16 50 1 53 17 51 1 54 18 52 1 55 19 53 1 56 19 54 1 57 22 55 1 58 23 56 1 59 25 57 1 60 26 58 1 61 27 59 1 62 27 60 1 63 28 61 1 64 29 62 1 65 30 63 1 @MOLECULE FDBD01403 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.1937 -5.1421 0.7067 Cl 1 UNK -0.0835 2 O 5.6532 0.3226 0.1038 O.3 1 UNK -0.3688 3 O1 8.8025 -1.3814 0.0017 O.co2 1 UNK -0.5474 4 O2 8.2300 0.6184 0.9293 O.co2 1 UNK -0.5474 5 N -0.7729 0.5533 -0.1388 N.4 1 UNK 0.2514 6 N1 2.0699 0.9566 -0.4771 N.4 1 UNK 0.2443 7 C 0.1146 -0.5544 -0.5134 C.3 1 UNK 0.0104 8 C1 -0.2373 1.8280 -0.6321 C.3 1 UNK 0.0104 9 C2 1.5340 -0.3188 0.0143 C.3 1 UNK 0.0096 10 C3 1.1817 2.0641 -0.1033 C.3 1 UNK 0.0096 11 C4 -2.1257 0.3284 -0.6441 C.3 1 UNK 0.0313 12 C5 3.4220 1.1816 0.0302 C.3 1 UNK -0.0075 13 C6 -2.6491 -1.0586 -0.3013 C.ar 1 UNK 0.0049 14 C7 -3.0941 1.4211 -0.2158 C.ar 1 UNK 0.0048 15 C8 4.3494 0.0545 -0.3955 C.3 1 UNK 0.0880 16 C9 -2.4224 -2.0946 -1.1844 C.ar 1 UNK -0.0515 17 C10 -3.3358 -1.2391 0.8821 C.ar 1 UNK -0.0515 18 C11 -4.1580 1.7299 -1.0389 C.ar 1 UNK -0.0529 19 C12 -2.8800 2.0704 0.9830 C.ar 1 UNK -0.0529 20 C13 -2.9033 -3.3658 -0.8707 C.ar 1 UNK -0.0429 21 C14 -3.8165 -2.5104 1.1961 C.ar 1 UNK -0.0429 22 C15 -5.0461 2.7314 -0.6464 C.ar 1 UNK -0.0613 23 C16 -3.7681 3.0719 1.3755 C.ar 1 UNK -0.0613 24 C17 -3.6002 -3.5738 0.3197 C.ar 1 UNK 0.0410 25 C18 -4.8512 3.4024 0.5608 C.ar 1 UNK -0.0617 26 C19 6.5669 -0.7089 -0.2436 C.3 1 UNK 0.0871 27 C20 7.9301 -0.3866 0.3025 C.2 1 UNK 0.0673 28 H -0.8205 0.5969 0.8792 H 1 UNK 0.2048 29 H1 2.1188 0.9136 -1.4950 H 1 UNK 0.2038 30 H2 0.1458 -0.6333 -1.5800 H 1 UNK 0.0868 31 H3 -0.2650 -1.4577 -0.0834 H 1 UNK 0.0868 32 H4 -0.8710 2.6252 -0.3038 H 1 UNK 0.0868 33 H5 -0.2035 1.7947 -1.7010 H 1 UNK 0.0868 34 H6 1.5117 -0.3007 1.0839 H 1 UNK 0.0868 35 H7 2.1639 -1.1110 -0.3327 H 1 UNK 0.0868 36 H8 1.5630 2.9742 -0.5170 H 1 UNK 0.0868 37 H9 1.1432 2.1267 0.9642 H 1 UNK 0.0868 38 H10 -2.0571 0.3779 -1.7108 H 1 UNK 0.0958 39 H11 3.3931 1.2282 1.0988 H 1 UNK 0.0837 40 H12 3.7917 2.1019 -0.3713 H 1 UNK 0.0837 41 H13 3.9951 -0.8731 0.0032 H 1 UNK 0.0613 42 H14 4.3749 -0.0125 -1.4631 H 1 UNK 0.0613 43 H15 -1.9055 -1.9315 -2.0626 H 1 UNK 0.0623 44 H16 -3.4912 -0.4464 1.5243 H 1 UNK 0.0623 45 H17 -4.2943 1.2280 -1.9303 H 1 UNK 0.0622 46 H18 -2.0761 1.8191 1.5793 H 1 UNK 0.0622 47 H19 -2.7435 -4.1525 -1.5193 H 1 UNK 0.0632 48 H20 -4.3321 -2.6642 2.0767 H 1 UNK 0.0632 49 H21 -5.8473 2.9759 -1.2492 H 1 UNK 0.0618 50 H22 -3.6239 3.5684 2.2687 H 1 UNK 0.0618 51 H23 -5.5082 4.1433 0.8513 H 1 UNK 0.0618 52 H24 6.6214 -0.7913 -1.3090 H 1 UNK 0.0622 53 H25 6.2293 -1.6350 0.1727 H 1 UNK 0.0622 @BOND 1 1 24 1 2 2 15 1 3 2 26 1 4 3 27 ar 5 4 27 ar 6 5 7 1 7 5 8 1 8 5 11 1 9 6 9 1 10 6 10 1 11 6 12 1 12 7 9 1 13 8 10 1 14 11 13 1 15 11 14 1 16 12 15 1 17 13 16 ar 18 13 17 ar 19 14 18 ar 20 14 19 ar 21 16 20 ar 22 17 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 24 ar 27 22 25 ar 28 23 25 ar 29 26 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 25 51 1 54 26 52 1 55 26 53 1 @MOLECULE FDBD01404 160 163 0 0 0 SMALL USER_CHARGES @ATOM 1 N 13.9686 -14.7365 0.1070 N.am 1 UNK -0.2815 2 C 14.4097 -13.7694 1.1004 C.3 1 UNK 0.1233 3 C1 13.1481 -15.7318 0.5205 C.2 1 UNK 0.2883 4 C2 14.4611 -14.7101 -1.2624 C.3 1 UNK 0.0159 5 C3 15.7422 -14.2389 1.6023 C.2 1 UNK 0.3281 6 C4 14.4683 -12.3118 0.5928 C.3 1 UNK -0.0238 7 C5 12.6932 -16.8257 -0.3694 C.2 1 UNK 0.2760 8 O 12.7577 -15.7583 1.6771 O.2 1 UNK -0.2666 9 C6 15.0564 -13.3379 -1.6351 C.3 1 UNK -0.0370 10 O1 16.7850 -13.8969 0.8332 O.3 1 UNK -0.4594 11 O2 15.8196 -14.8857 2.6347 O.2 1 UNK -0.2487 12 C7 14.2526 -12.2282 -0.9318 C.3 1 UNK -0.0494 13 C8 11.8792 -17.9847 0.1514 C.3 1 UNK 0.2399 14 O3 12.9807 -16.8206 -1.5554 O.2 1 UNK -0.2814 15 C9 18.0077 -14.6010 1.1237 C.3 1 UNK 0.1123 16 O4 12.1540 -19.1293 -0.6781 O.3 1 UNK -0.3387 17 C10 10.3778 -17.6210 0.0820 C.3 1 UNK 0.0183 18 O5 12.2568 -18.2803 1.5019 O.3 1 UNK -0.3583 19 C11 19.1477 -13.8240 0.4305 C.3 1 UNK -0.0060 20 C12 17.9646 -16.0229 0.5153 C.3 1 UNK 0.0438 21 C13 11.4117 -20.2988 -0.2878 C.3 1 UNK 0.0651 22 C14 9.5176 -18.8331 0.4862 C.3 1 UNK -0.0428 23 C15 10.0409 -16.4308 1.0009 C.3 1 UNK -0.0571 24 C16 20.5095 -14.5065 0.6751 C.3 1 UNK -0.0442 25 C17 18.8888 -13.6918 -1.0839 C.3 1 UNK -0.0590 26 C18 16.9741 -16.9730 1.1295 C.2 1 UNK 0.1433 27 C19 11.7816 -21.4478 -1.2459 C.3 1 UNK 0.0037 28 C20 9.8966 -20.0352 -0.3988 C.3 1 UNK -0.0260 29 C21 21.6562 -13.5521 0.2927 C.3 1 UNK -0.0381 30 C22 17.4330 -17.8118 2.2891 C.3 1 UNK 0.0332 31 O6 15.8433 -17.0801 0.6843 O.2 1 UNK -0.2967 32 C23 13.3059 -21.6996 -1.2249 C.3 1 UNK 0.0817 33 C24 23.0039 -14.2927 0.4244 C.3 1 UNK -0.0203 34 C25 21.6404 -12.3163 1.2148 C.3 1 UNK -0.0467 35 C26 18.7306 -18.4843 1.9442 C.2 1 UNK -0.0726 36 C27 17.6275 -16.9625 3.5585 C.3 1 UNK -0.0522 37 C28 13.7873 -22.5593 -2.3681 C.2 1 UNK -0.0442 38 O7 13.7249 -22.2048 0.0520 O.3 1 UNK -0.3754 39 C29 24.1915 -13.3143 0.5787 C.3 1 UNK 0.0954 40 C30 22.7079 -11.2910 0.7749 C.3 1 UNK -0.0129 41 C31 18.8047 -19.7734 1.6039 C.2 1 UNK -0.0449 42 C32 15.0158 -23.0838 -2.4117 C.2 1 UNK -0.0604 43 C33 12.8219 -22.8142 -3.4908 C.3 1 UNK -0.0411 44 C34 13.1380 -23.4856 0.3130 C.3 1 UNK 0.0372 45 C35 23.8461 -11.9406 -0.0416 C.3 1 UNK 0.1290 46 O8 25.3776 -13.8725 0.0016 O.3 1 UNK -0.3761 47 C36 20.1294 -20.3952 1.2660 C.3 1 UNK 0.1090 48 C37 17.5960 -20.6643 1.5373 C.3 1 UNK -0.0413 49 C38 16.0371 -22.8854 -1.3722 C.2 1 UNK -0.0617 50 O9 24.9778 -11.0587 -0.0060 O.3 1 UNK -0.4582 51 C39 20.1128 -21.0512 -0.1300 C.3 1 UNK 0.1457 52 O10 20.4671 -21.3643 2.2623 O.3 1 UNK -0.3845 53 C40 17.1779 -23.5774 -1.3802 C.2 1 UNK -0.0620 54 C41 21.5252 -21.3337 -0.5694 C.2 1 UNK 0.1674 55 O11 19.4212 -20.2180 -1.0696 O.3 1 UNK -0.3694 56 C42 18.2015 -23.3970 -0.3425 C.2 1 UNK -0.0654 57 C43 22.3033 -22.3501 0.2240 C.3 1 UNK 0.0179 58 O12 22.0188 -20.7536 -1.5234 O.2 1 UNK -0.2943 59 C44 19.1817 -20.9378 -2.2835 C.3 1 UNK 0.0375 60 C45 19.3242 -24.1190 -0.3507 C.2 1 UNK -0.0812 61 C46 21.7447 -23.7704 0.0101 C.3 1 UNK -0.0376 62 C47 23.7945 -22.3386 -0.1649 C.3 1 UNK -0.0556 63 C48 20.3773 -23.9292 0.7003 C.3 1 UNK -0.0248 64 C49 20.4087 -25.1663 1.6162 C.3 1 UNK -0.0589 65 C50 25.8272 -11.2586 -1.0216 C.2 1 UNK 0.3178 66 C51 27.0812 -10.4250 -0.9686 C.3 1 UNK 0.1107 67 C52 25.7823 -15.0358 0.7302 C.3 1 UNK 0.0370 68 O13 25.6199 -12.0489 -1.9303 O.2 1 UNK -0.2501 69 C53 28.0354 -10.7769 -2.1294 C.3 1 UNK 0.0618 70 C54 26.7230 -8.9288 -1.0829 C.3 1 UNK 0.0618 71 C55 27.8097 -10.6781 0.3666 C.3 1 UNK -0.0451 72 O14 28.4594 -12.1406 -2.0369 O.3 1 UNK -0.3938 73 O15 25.9464 -8.4954 0.0383 O.3 1 UNK -0.3938 74 H 13.6851 -13.7297 1.8867 H 1 UNK 0.0616 75 H1 13.6498 -14.9264 -1.9256 H 1 UNK 0.0465 76 H2 15.2371 -15.4417 -1.3489 H 1 UNK 0.0465 77 H3 15.4271 -11.9005 0.8302 H 1 UNK 0.0288 78 H4 13.6851 -11.7611 1.0706 H 1 UNK 0.0288 79 H5 15.0035 -13.2010 -2.6950 H 1 UNK 0.0280 80 H6 16.0789 -13.2934 -1.3231 H 1 UNK 0.0280 81 H7 14.5815 -11.2733 -1.2851 H 1 UNK 0.0266 82 H8 13.2124 -12.3546 -1.1485 H 1 UNK 0.0266 83 H9 18.1479 -14.6750 2.1819 H 1 UNK 0.0741 84 H10 10.1612 -17.3419 -0.9280 H 1 UNK 0.0355 85 H11 13.1996 -18.5066 1.5319 H 1 UNK 0.2132 86 H12 19.1746 -12.8433 0.8577 H 1 UNK 0.0334 87 H13 18.9388 -16.4531 0.6193 H 1 UNK 0.0378 88 H14 17.6492 -15.8932 -0.4989 H 1 UNK 0.0378 89 H15 11.6498 -20.5487 0.7250 H 1 UNK 0.0598 90 H16 8.4823 -18.5996 0.3498 H 1 UNK 0.0270 91 H17 9.6914 -19.0726 1.5145 H 1 UNK 0.0270 92 H18 10.2520 -16.6934 2.0165 H 1 UNK 0.0234 93 H19 9.0034 -16.1876 0.9037 H 1 UNK 0.0234 94 H20 10.6333 -15.5850 0.7206 H 1 UNK 0.0234 95 H21 20.5732 -15.3929 0.0792 H 1 UNK 0.0272 96 H22 20.5941 -14.7578 1.7117 H 1 UNK 0.0272 97 H23 18.8590 -14.6653 -1.5270 H 1 UNK 0.0234 98 H24 19.6748 -13.1201 -1.5315 H 1 UNK 0.0234 99 H25 17.9530 -13.1982 -1.2440 H 1 UNK 0.0234 100 H26 11.4811 -21.1884 -2.2395 H 1 UNK 0.0318 101 H27 11.2792 -22.3379 -0.9294 H 1 UNK 0.0318 102 H28 9.3592 -20.9012 -0.0730 H 1 UNK 0.0290 103 H29 9.6458 -19.8214 -1.4168 H 1 UNK 0.0290 104 H30 21.5276 -13.2284 -0.7190 H 1 UNK 0.0302 105 H31 16.6764 -18.5428 2.4843 H 1 UNK 0.0417 106 H32 13.7763 -20.7500 -1.3730 H 1 UNK 0.0644 107 H33 23.1581 -14.8873 -0.4517 H 1 UNK 0.0294 108 H34 22.9614 -14.9012 1.3035 H 1 UNK 0.0294 109 H35 21.8433 -12.6251 2.2190 H 1 UNK 0.0269 110 H36 20.6766 -11.8555 1.1547 H 1 UNK 0.0269 111 H37 19.5995 -17.9282 1.9712 H 1 UNK 0.0579 112 H38 18.3820 -16.2246 3.3818 H 1 UNK 0.0239 113 H39 17.9291 -17.5943 4.3676 H 1 UNK 0.0239 114 H40 16.7066 -16.4783 3.8083 H 1 UNK 0.0239 115 H41 24.3797 -13.1598 1.6206 H 1 UNK 0.0633 116 H42 23.1275 -10.8358 1.6476 H 1 UNK 0.0302 117 H43 22.2280 -10.5685 0.1484 H 1 UNK 0.0302 118 H44 15.2637 -23.6655 -3.2273 H 1 UNK 0.0618 119 H45 11.8961 -22.3189 -3.2845 H 1 UNK 0.0275 120 H46 12.6508 -23.8665 -3.5821 H 1 UNK 0.0275 121 H47 13.2312 -22.4387 -4.4053 H 1 UNK 0.0275 122 H48 13.4650 -23.8398 1.2683 H 1 UNK 0.0524 123 H49 13.4390 -24.1772 -0.4460 H 1 UNK 0.0524 124 H50 12.0717 -23.3963 0.3116 H 1 UNK 0.0524 125 H51 23.5534 -12.0970 -1.0588 H 1 UNK 0.0760 126 H52 20.8676 -19.6209 1.2474 H 1 UNK 0.0671 127 H53 16.7239 -20.1023 1.7990 H 1 UNK 0.0275 128 H54 17.7146 -21.4781 2.2218 H 1 UNK 0.0275 129 H55 17.4891 -21.0467 0.5437 H 1 UNK 0.0275 130 H56 15.8681 -22.1974 -0.6218 H 1 UNK 0.0618 131 H57 19.5839 -21.9801 -0.0822 H 1 UNK 0.0705 132 H58 19.7947 -22.0633 2.2745 H 1 UNK 0.2103 133 H59 17.3458 -24.2587 -2.1370 H 1 UNK 0.0617 134 H60 18.0504 -22.7012 0.4046 H 1 UNK 0.0615 135 H61 22.2039 -22.0814 1.2549 H 1 UNK 0.0376 136 H62 18.6656 -20.3067 -2.9765 H 1 UNK 0.0524 137 H63 18.5850 -21.8010 -2.0745 H 1 UNK 0.0524 138 H64 20.1155 -21.2437 -2.7069 H 1 UNK 0.0524 139 H65 19.4702 -24.8204 -1.0935 H 1 UNK 0.0575 140 H66 22.4298 -24.4824 0.4206 H 1 UNK 0.0277 141 H67 21.6206 -23.9359 -1.0397 H 1 UNK 0.0277 142 H68 23.8964 -22.6070 -1.1957 H 1 UNK 0.0236 143 H69 24.3266 -23.0419 0.4411 H 1 UNK 0.0236 144 H70 24.1959 -21.3589 -0.0101 H 1 UNK 0.0236 145 H71 20.1602 -23.0587 1.2835 H 1 UNK 0.0341 146 H72 20.6258 -26.0366 1.0328 H 1 UNK 0.0235 147 H73 19.4567 -25.2832 2.0905 H 1 UNK 0.0235 148 H74 21.1654 -25.0389 2.3619 H 1 UNK 0.0235 149 H75 26.6684 -15.4425 0.2893 H 1 UNK 0.0524 150 H76 25.0008 -15.7660 0.6989 H 1 UNK 0.0524 151 H77 25.9803 -14.7687 1.7472 H 1 UNK 0.0524 152 H78 28.8928 -10.1383 -2.0857 H 1 UNK 0.0569 153 H79 27.5177 -10.6386 -3.0556 H 1 UNK 0.0569 154 H80 26.1597 -8.7723 -1.9791 H 1 UNK 0.0569 155 H81 27.6313 -8.3637 -1.1046 H 1 UNK 0.0569 156 H82 28.0583 -11.7158 0.4462 H 1 UNK 0.0242 157 H83 27.1713 -10.4009 1.1793 H 1 UNK 0.0242 158 H84 28.7050 -10.0932 0.4009 H 1 UNK 0.0242 159 H85 28.9303 -12.2767 -1.1999 H 1 UNK 0.2094 160 H86 25.1181 -8.9991 0.0720 H 1 UNK 0.2094 @BOND 1 1 3 am 2 1 4 1 3 1 2 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 2 8 4 9 1 9 5 10 1 10 5 11 2 11 6 12 1 12 7 13 1 13 7 14 2 14 9 12 1 15 10 15 1 16 13 16 1 17 13 17 1 18 13 18 1 19 15 19 1 20 15 20 1 21 17 22 1 22 17 23 1 23 19 24 1 24 19 25 1 25 20 26 1 26 16 21 1 27 21 27 1 28 21 28 1 29 22 28 1 30 26 30 1 31 26 31 2 32 27 32 1 33 24 29 1 34 29 33 1 35 29 34 1 36 30 35 1 37 30 36 1 38 32 37 1 39 32 38 1 40 33 39 1 41 34 40 1 42 35 41 2 43 37 42 2 44 37 43 1 45 38 44 1 46 39 45 1 47 39 46 1 48 40 45 1 49 41 47 1 50 41 48 1 51 42 49 1 52 45 50 1 53 46 67 1 54 47 51 1 55 47 52 1 56 49 53 2 57 50 65 1 58 51 54 1 59 51 55 1 60 53 56 1 61 54 57 1 62 54 58 2 63 55 59 1 64 56 60 2 65 57 61 1 66 57 62 1 67 60 63 1 68 61 63 1 69 63 64 1 70 65 66 1 71 65 68 2 72 66 69 1 73 66 70 1 74 66 71 1 75 69 72 1 76 70 73 1 77 2 74 1 78 4 75 1 79 4 76 1 80 6 77 1 81 6 78 1 82 9 79 1 83 9 80 1 84 12 81 1 85 12 82 1 86 15 83 1 87 17 84 1 88 18 85 1 89 19 86 1 90 20 87 1 91 20 88 1 92 21 89 1 93 22 90 1 94 22 91 1 95 23 92 1 96 23 93 1 97 23 94 1 98 24 95 1 99 24 96 1 100 25 97 1 101 25 98 1 102 25 99 1 103 27 100 1 104 27 101 1 105 28 102 1 106 28 103 1 107 29 104 1 108 30 105 1 109 32 106 1 110 33 107 1 111 33 108 1 112 34 109 1 113 34 110 1 114 35 111 1 115 36 112 1 116 36 113 1 117 36 114 1 118 39 115 1 119 40 116 1 120 40 117 1 121 42 118 1 122 43 119 1 123 43 120 1 124 43 121 1 125 44 122 1 126 44 123 1 127 44 124 1 128 45 125 1 129 47 126 1 130 48 127 1 131 48 128 1 132 48 129 1 133 49 130 1 134 51 131 1 135 52 132 1 136 53 133 1 137 56 134 1 138 57 135 1 139 59 136 1 140 59 137 1 141 59 138 1 142 60 139 1 143 61 140 1 144 61 141 1 145 62 142 1 146 62 143 1 147 62 144 1 148 63 145 1 149 64 146 1 150 64 147 1 151 64 148 1 152 67 149 1 153 67 150 1 154 67 151 1 155 69 152 1 156 69 153 1 157 70 154 1 158 70 155 1 159 71 156 1 160 71 157 1 161 71 158 1 162 72 159 1 163 73 160 1 @MOLECULE FDBD01405 53 54 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.9148 -1.5454 0.2370 S.O2 1 UNK -0.0016 2 O 1.1816 1.5794 -1.4616 O.2 1 UNK -0.2701 3 O1 -0.4349 3.2063 -0.1724 O.3 1 UNK -0.4943 4 O2 -3.0904 -2.7035 -0.0698 O.2 1 UNK -0.1693 5 O3 -4.6553 -1.4914 1.4882 O.2 1 UNK -0.1693 6 N 4.9246 -0.8800 -0.1001 N.4 1 UNK 0.2383 7 N1 1.2152 -0.5629 -0.5711 N.am 1 UNK -0.3059 8 N2 -4.7132 1.3217 0.8980 N.pl3 1 UNK -0.3564 9 C 3.5372 -0.4786 0.1708 C.3 1 UNK -0.0048 10 C1 3.2310 -1.1967 1.4868 C.3 1 UNK -0.0034 11 C2 4.5848 -1.4035 2.1569 C.3 1 UNK -0.0074 12 C3 5.5998 -0.8039 1.1979 C.3 1 UNK -0.0314 13 C4 2.5650 -0.8798 -0.9315 C.3 1 UNK 0.0548 14 C5 5.5841 -0.0432 -1.0952 C.3 1 UNK -0.0345 15 C6 7.0344 -0.4394 -1.2801 C.3 1 UNK -0.0245 16 C7 0.6212 0.6609 -0.8695 C.2 1 UNK 0.2478 17 C8 -0.7777 0.8439 -0.4042 C.ar 1 UNK 0.0801 18 C9 -2.9001 -0.1226 0.1229 C.ar 1 UNK 0.1096 19 C10 -1.5833 -0.2739 -0.3117 C.ar 1 UNK -0.0194 20 C11 -1.2335 2.1058 -0.0800 C.ar 1 UNK 0.1340 21 C12 -3.3839 1.1427 0.4557 C.ar 1 UNK 0.0532 22 C13 -2.5505 2.2569 0.3543 C.ar 1 UNK 0.0033 23 C14 -5.0950 -1.3462 -1.0769 C.3 1 UNK 0.0681 24 C15 -6.0675 -2.5032 -1.1288 C.3 1 UNK -0.0453 25 C16 0.3212 3.5568 0.9846 C.3 1 UNK 0.0788 26 H 4.9568 -1.8161 -0.5038 H 1 UNK 0.2037 27 H1 0.6845 -1.2395 -0.0917 H 1 UNK 0.1492 28 H2 -5.3149 0.5463 0.9754 H 1 UNK 0.1424 29 H3 -5.0381 2.2219 1.1289 H 1 UNK 0.1424 30 H4 3.4253 0.5843 0.2213 H 1 UNK 0.0867 31 H5 2.7582 -2.1380 1.2989 H 1 UNK 0.0322 32 H6 2.5630 -0.6322 2.1032 H 1 UNK 0.0322 33 H7 4.7762 -2.4462 2.3021 H 1 UNK 0.0319 34 H8 4.6273 -0.9446 3.1226 H 1 UNK 0.0319 35 H9 5.8187 0.2109 1.4570 H 1 UNK 0.0814 36 H10 6.5400 -1.3145 1.2109 H 1 UNK 0.0814 37 H11 2.8190 -0.3556 -1.8290 H 1 UNK 0.0518 38 H12 2.6373 -1.9371 -1.0794 H 1 UNK 0.0518 39 H13 5.5404 0.9770 -0.7757 H 1 UNK 0.0812 40 H14 5.0791 -0.1715 -2.0298 H 1 UNK 0.0812 41 H15 7.5580 -0.3180 -0.3549 H 1 UNK 0.0281 42 H16 7.4816 0.1825 -2.0272 H 1 UNK 0.0281 43 H17 7.0881 -1.4625 -1.5888 H 1 UNK 0.0281 44 H18 -1.2170 -1.2062 -0.5601 H 1 UNK 0.0646 45 H19 -2.9084 3.1930 0.6006 H 1 UNK 0.0673 46 H20 -4.5718 -1.2898 -2.0086 H 1 UNK 0.0501 47 H21 -5.6498 -0.4492 -0.8965 H 1 UNK 0.0501 48 H22 -5.5317 -3.4117 -1.3087 H 1 UNK 0.0245 49 H23 -6.7716 -2.3421 -1.9182 H 1 UNK 0.0245 50 H24 -6.5873 -2.5743 -0.1962 H 1 UNK 0.0245 51 H25 0.9011 4.4324 0.7799 H 1 UNK 0.0660 52 H26 0.9738 2.7490 1.2424 H 1 UNK 0.0660 53 H27 -0.3439 3.7520 1.7997 H 1 UNK 0.0660 @BOND 1 1 4 2 2 1 5 2 3 1 18 1 4 1 23 1 5 2 16 2 6 3 20 1 7 3 25 1 8 6 9 1 9 6 12 1 10 6 14 1 11 7 13 1 12 7 16 am 13 8 21 1 14 9 10 1 15 9 13 1 16 10 11 1 17 11 12 1 18 14 15 1 19 16 17 1 20 17 19 ar 21 17 20 ar 22 18 19 ar 23 18 21 ar 24 20 22 ar 25 21 22 ar 26 23 24 1 27 6 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 13 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 15 43 1 45 19 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 24 48 1 50 24 49 1 51 24 50 1 52 25 51 1 53 25 52 1 54 25 53 1 @MOLECULE FDBD01406 99 105 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.8715 -1.1673 -0.9320 C.ar 1 UNK -0.0456 2 C1 -6.0271 -1.6451 -1.5535 C.ar 1 UNK -0.0189 3 C2 -6.1802 -3.0121 -1.8079 C.ar 1 UNK 0.1250 4 C3 -5.1620 -3.8983 -1.4436 C.ar 1 UNK 0.0172 5 C4 -4.0035 -3.4248 -0.8206 C.ar 1 UNK 0.0816 6 C5 -3.8623 -2.0575 -0.5571 C.ar 1 UNK 0.0426 7 N -3.0264 -4.2898 -0.4752 N.ar 1 UNK -0.2440 8 C6 -1.8991 -3.8691 0.1352 C.ar 1 UNK 0.1001 9 C7 -1.7300 -2.5204 0.4531 C.ar 1 UNK 0.0087 10 C8 -2.7097 -1.5958 0.0835 C.ar 1 UNK 0.1322 11 N1 0.3524 -4.5500 1.0725 N.ar 1 UNK -0.2421 12 C9 -0.8257 -4.8292 0.4722 C.ar 1 UNK 0.1268 13 S -0.9304 -6.5116 0.1283 S.2 1 UNK -0.0739 14 C10 0.5881 -6.8031 0.7826 C.ar 1 UNK -0.0007 15 C11 1.1589 -5.6209 1.2578 C.ar 1 UNK 0.0517 16 C12 -5.3173 -5.3899 -1.7272 C.3 1 UNK -0.0342 17 O -7.3356 -3.5036 -2.4206 O.3 1 UNK -0.4948 18 C13 -8.3325 -2.5193 -2.7224 C.3 1 UNK 0.0788 19 O1 -2.5496 -0.2314 0.3408 O.3 1 UNK -0.4881 20 C14 -0.3037 2.1617 1.0737 C.3 1 UNK 0.0502 21 C15 -1.6592 1.6494 1.5921 C.3 1 UNK -0.0039 22 C16 -1.6159 0.1193 1.3728 C.3 1 UNK 0.1017 23 C17 -0.1616 -0.2322 0.9760 C.3 1 UNK -0.0039 24 C18 0.6597 0.9976 1.3989 C.3 1 UNK 0.0501 25 C19 0.1055 3.5076 1.6326 C.2 1 UNK 0.2193 26 C20 1.9295 1.2321 0.6285 C.2 1 UNK 0.2178 27 O2 2.1362 0.6953 -0.4478 O.2 1 UNK -0.2755 28 N2 2.7572 2.1151 1.2145 N.am 1 UNK -0.3006 29 N3 -0.4551 4.6393 1.1438 N.am 1 UNK -0.3043 30 O3 0.9584 3.5481 2.5053 O.2 1 UNK -0.2753 31 C21 3.6959 2.8634 0.4076 C.3 1 UNK 0.1190 32 C22 5.0203 2.2628 0.0325 C.2 1 UNK 0.2558 33 N4 5.9520 3.0976 -0.4673 N.am 1 UNK -0.1879 34 O4 5.2019 1.0666 0.1907 O.2 1 UNK -0.2719 35 S1 7.3877 2.6067 -0.9165 S.O2 1 UNK 0.0481 36 O5 7.9929 1.8690 0.1752 O.2 1 UNK -0.1548 37 O6 8.0921 3.7304 -1.5037 O.2 1 UNK -0.1548 38 C23 6.9333 1.4431 -2.2177 C.3 1 UNK 0.0960 39 C24 3.0620 3.9880 -0.4315 C.3 1 UNK 0.0094 40 C25 3.7254 4.3097 0.9258 C.3 1 UNK -0.0137 41 C26 3.8148 4.7880 -1.4550 C.2 1 UNK -0.0823 42 C27 3.3715 5.9705 -1.8962 C.2 1 UNK -0.0876 43 C28 2.0685 6.5976 -1.4700 C.3 1 UNK -0.0347 44 C29 1.9092 6.7017 0.0618 C.3 1 UNK -0.0482 45 C30 0.4122 6.8231 0.4119 C.3 1 UNK -0.0369 46 C31 0.0455 5.9224 1.6107 C.3 1 UNK 0.0144 47 C32 -1.5242 4.5536 0.1630 C.3 1 UNK 0.0031 48 C33 7.9306 1.5235 -3.3871 C.3 1 UNK -0.0272 49 C34 6.5507 2.2021 -3.5007 C.3 1 UNK -0.0272 50 C35 2.5304 -5.5104 1.9156 C.3 1 UNK -0.0038 51 C36 2.5854 -6.4083 3.1656 C.3 1 UNK -0.0572 52 C37 3.6237 -5.9360 0.9182 C.3 1 UNK -0.0572 53 H -4.7631 -0.1573 -0.7498 H 1 UNK 0.0626 54 H1 -6.7726 -0.9858 -1.8267 H 1 UNK 0.0654 55 H2 -0.8860 -2.2082 0.9583 H 1 UNK 0.0676 56 H3 1.0385 -7.7305 0.8274 H 1 UNK 0.0712 57 H4 -6.2587 -5.5661 -2.2042 H 1 UNK 0.0279 58 H5 -5.2764 -5.9341 -0.8068 H 1 UNK 0.0279 59 H6 -4.5256 -5.7152 -2.3693 H 1 UNK 0.0279 60 H7 -9.1723 -2.9929 -3.1865 H 1 UNK 0.0660 61 H8 -7.9224 -1.7886 -3.3879 H 1 UNK 0.0660 62 H9 -8.6472 -2.0415 -1.8182 H 1 UNK 0.0660 63 H10 -0.3184 2.3864 0.0277 H 1 UNK 0.0403 64 H11 -2.4637 2.0865 1.0384 H 1 UNK 0.0308 65 H12 -1.8209 1.9050 2.6185 H 1 UNK 0.0308 66 H13 -1.8908 -0.4265 2.2511 H 1 UNK 0.0733 67 H14 -0.0857 -0.3934 -0.0791 H 1 UNK 0.0308 68 H15 0.1819 -1.1316 1.4429 H 1 UNK 0.0308 69 H16 0.9780 0.8861 2.4143 H 1 UNK 0.0403 70 H17 2.7244 2.2517 2.1889 H 1 UNK 0.1497 71 H18 5.7305 4.0527 -0.5568 H 1 UNK 0.1762 72 H19 6.5013 0.6534 -1.6392 H 1 UNK 0.0554 73 H20 2.1255 3.9805 -0.9491 H 1 UNK 0.0369 74 H21 4.6492 4.8488 0.9555 H 1 UNK 0.0297 75 H22 3.4117 4.7981 1.8246 H 1 UNK 0.0297 76 H23 4.7009 4.4144 -1.8294 H 1 UNK 0.0573 77 H24 3.9584 6.4859 -2.5707 H 1 UNK 0.0569 78 H25 1.2651 6.0048 -1.8548 H 1 UNK 0.0307 79 H26 2.0571 7.5952 -1.8568 H 1 UNK 0.0307 80 H27 2.4306 7.5658 0.4174 H 1 UNK 0.0269 81 H28 2.3155 5.8267 0.5245 H 1 UNK 0.0269 82 H29 -0.1698 6.5293 -0.4365 H 1 UNK 0.0280 83 H30 0.2069 7.8395 0.6759 H 1 UNK 0.0280 84 H31 -0.7097 6.4041 2.1960 H 1 UNK 0.0464 85 H32 0.9209 5.7593 2.2040 H 1 UNK 0.0464 86 H33 -1.7396 3.5255 -0.0409 H 1 UNK 0.0428 87 H34 -1.2196 5.0400 -0.7400 H 1 UNK 0.0428 88 H35 -2.4005 5.0321 0.5478 H 1 UNK 0.0428 89 H36 8.1471 0.6506 -3.9668 H 1 UNK 0.0285 90 H37 8.9446 1.8472 -3.4963 H 1 UNK 0.0285 91 H38 6.4766 3.2695 -3.4891 H 1 UNK 0.0285 92 H39 5.7381 2.1535 -4.1951 H 1 UNK 0.0285 93 H40 2.6978 -4.4946 2.2071 H 1 UNK 0.0359 94 H41 2.4187 -7.4262 2.8812 H 1 UNK 0.0236 95 H42 1.8287 -6.1028 3.8577 H 1 UNK 0.0236 96 H43 3.5470 -6.3197 3.6264 H 1 UNK 0.0236 97 H44 3.4614 -6.9516 0.6230 H 1 UNK 0.0236 98 H45 4.5837 -5.8486 1.3826 H 1 UNK 0.0236 99 H46 3.5857 -5.3035 0.0560 H 1 UNK 0.0236 @BOND 1 1 2 ar 2 6 1 ar 3 2 3 ar 4 4 3 ar 5 3 17 1 6 5 4 ar 7 4 16 1 8 6 5 ar 9 5 7 ar 10 8 7 ar 11 9 8 ar 12 8 12 1 13 10 9 ar 14 10 6 ar 15 19 10 1 16 12 11 ar 17 11 15 ar 18 12 13 ar 19 13 14 ar 20 14 15 ar 21 15 50 1 22 17 18 1 23 22 19 1 24 21 20 1 25 20 24 1 26 20 25 1 27 21 22 1 28 22 23 1 29 23 24 1 30 24 26 1 31 25 29 am 32 25 30 2 33 26 27 2 34 26 28 am 35 28 31 1 36 29 47 1 37 31 32 1 38 31 39 1 39 31 40 1 40 32 33 am 41 32 34 2 42 33 35 1 43 35 36 2 44 35 37 2 45 35 38 1 46 38 48 1 47 38 49 1 48 39 40 1 49 39 41 1 50 41 42 2 51 42 43 1 52 43 44 1 53 44 45 1 54 45 46 1 55 46 29 1 56 49 48 1 57 50 51 1 58 50 52 1 59 1 53 1 60 2 54 1 61 9 55 1 62 14 56 1 63 16 57 1 64 16 58 1 65 16 59 1 66 18 60 1 67 18 61 1 68 18 62 1 69 20 63 1 70 21 64 1 71 21 65 1 72 22 66 1 73 23 67 1 74 23 68 1 75 24 69 1 76 28 70 1 77 33 71 1 78 38 72 1 79 39 73 1 80 40 74 1 81 40 75 1 82 41 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 45 82 1 89 45 83 1 90 46 84 1 91 46 85 1 92 47 86 1 93 47 87 1 94 47 88 1 95 48 89 1 96 48 90 1 97 49 91 1 98 49 92 1 99 50 93 1 100 51 94 1 101 51 95 1 102 51 96 1 103 52 97 1 104 52 98 1 105 52 99 1 @MOLECULE FDBD01407 69 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C 9.1412 -19.8854 0.9037 C.ar 1 UNK -0.0160 2 C1 8.8830 -20.9721 1.7435 C.ar 1 UNK -0.0546 3 C2 9.8901 -21.4624 2.5787 C.ar 1 UNK -0.0428 4 C3 11.1531 -20.8639 2.5801 C.ar 1 UNK 0.0445 5 C4 11.4058 -19.7666 1.7510 C.ar 1 UNK -0.0244 6 C5 10.3991 -19.2789 0.9144 C.ar 1 UNK -0.0512 7 C6 12.7727 -19.0893 1.7451 C.3 1 UNK -0.0010 8 C7 13.7074 -19.8450 0.8080 C.ar 1 UNK -0.0428 9 C8 13.3785 -19.9925 -0.5417 C.ar 1 UNK -0.0548 10 C9 14.2424 -20.6771 -1.3997 C.ar 1 UNK -0.0197 11 C10 15.4417 -21.2076 -0.9175 C.ar 1 UNK 0.1205 12 C11 15.7569 -21.0759 0.4397 C.ar 1 UNK -0.0197 13 C12 14.8947 -20.3920 1.3010 C.ar 1 UNK -0.0548 14 Cl 12.4099 -21.4959 3.6228 Cl 1 UNK -0.0832 15 O 16.3073 -21.8573 -1.7984 O.3 1 UNK -0.4922 16 C13 17.5428 -22.2967 -1.2208 C.3 1 UNK 0.0868 17 C14 18.4171 -22.9416 -2.3116 C.3 1 UNK -0.0307 18 C15 8.0616 -19.3519 -0.0318 C.3 1 UNK 0.1125 19 O1 7.0557 -18.6792 0.7365 O.3 1 UNK -0.3612 20 C16 6.0889 -18.0672 -0.1271 C.3 1 UNK 0.1108 21 C17 5.3361 -19.1423 -0.9375 C.3 1 UNK 0.1117 22 C18 6.3514 -19.9437 -1.7746 C.3 1 UNK 0.1121 23 C19 7.4451 -20.5072 -0.8475 C.3 1 UNK 0.1137 24 O2 8.4596 -21.1363 -1.6357 O.3 1 UNK -0.3862 25 O3 4.3916 -18.5191 -1.8122 O.3 1 UNK -0.3865 26 O4 5.6838 -21.0202 -2.4389 O.3 1 UNK -0.3865 27 C20 5.0875 -17.2632 0.7226 C.3 1 UNK 0.0729 28 O5 5.7710 -16.1929 1.3798 O.3 1 UNK -0.3924 29 C21 15.2754 -17.6041 -1.4956 C.3 1 UNK -0.0368 30 C22 16.4086 -18.1773 -0.6256 C.3 1 UNK 0.0754 31 C23 17.1565 -17.0231 0.0667 C.3 1 UNK 0.0699 32 O6 17.3148 -18.9162 -1.4493 O.3 1 UNK -0.3898 33 O7 18.1174 -17.5531 0.9834 O.3 1 UNK -0.3925 34 O8 18.8802 -20.3169 0.6251 O.3 1 UNK -0.4105 35 H 7.9495 -21.4120 1.7468 H 1 UNK 0.0622 36 H1 9.7010 -22.2678 3.1956 H 1 UNK 0.0632 37 H2 10.5853 -18.4687 0.3029 H 1 UNK 0.0624 38 H3 13.1784 -19.0951 2.7352 H 1 UNK 0.0362 39 H4 12.6696 -18.0787 1.4090 H 1 UNK 0.0362 40 H5 12.4976 -19.5958 -0.9047 H 1 UNK 0.0622 41 H6 13.9936 -20.7916 -2.3947 H 1 UNK 0.0654 42 H7 16.6302 -21.4858 0.8062 H 1 UNK 0.0654 43 H8 15.1346 -20.2912 2.2996 H 1 UNK 0.0622 44 H9 17.3425 -23.0147 -0.4532 H 1 UNK 0.0694 45 H10 18.0579 -21.4589 -0.7992 H 1 UNK 0.0694 46 H11 17.9016 -23.7793 -2.7329 H 1 UNK 0.0262 47 H12 19.3398 -23.2704 -1.8810 H 1 UNK 0.0262 48 H13 18.6175 -22.2234 -3.0790 H 1 UNK 0.0262 49 H14 8.4966 -18.6559 -0.7183 H 1 UNK 0.0673 50 H15 6.5922 -17.4144 -0.8093 H 1 UNK 0.0646 51 H16 4.8176 -19.7950 -0.2667 H 1 UNK 0.0647 52 H17 6.7976 -19.3017 -2.5051 H 1 UNK 0.0647 53 H18 7.0192 -21.2278 -0.1811 H 1 UNK 0.0649 54 H19 8.8482 -20.4859 -2.2414 H 1 UNK 0.2100 55 H20 4.8580 -17.9263 -2.4221 H 1 UNK 0.2100 56 H21 5.2778 -21.6047 -1.7798 H 1 UNK 0.2100 57 H22 4.6441 -17.9058 1.4543 H 1 UNK 0.0584 58 H23 4.3235 -16.8628 0.0894 H 1 UNK 0.0584 59 H24 6.4636 -16.5557 1.9538 H 1 UNK 0.2095 60 H25 14.5974 -17.0513 -0.8794 H 1 UNK 0.0255 61 H26 14.7513 -18.4060 -1.9723 H 1 UNK 0.0255 62 H27 15.6898 -16.9566 -2.2399 H 1 UNK 0.0255 63 H28 15.9968 -18.8278 0.1175 H 1 UNK 0.0613 64 H29 16.4560 -16.4136 0.5985 H 1 UNK 0.0583 65 H30 17.6585 -16.4329 -0.6712 H 1 UNK 0.0583 66 H31 17.6901 -18.3293 -2.1243 H 1 UNK 0.2099 67 H32 17.6641 -18.0886 1.6533 H 1 UNK 0.2095 68 H33 19.8502 -20.3169 0.6251 H 1 UNK 0.2052 69 H34 18.5569 -19.4280 0.4101 H 1 UNK 0.2052 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 5 7 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 11 15 1 16 12 13 ar 17 15 16 1 18 16 17 1 19 1 18 1 20 18 19 1 21 18 23 1 22 19 20 1 23 20 21 1 24 20 27 1 25 21 22 1 26 21 25 1 27 22 23 1 28 22 26 1 29 23 24 1 30 27 28 1 31 29 30 1 32 30 31 1 33 30 32 1 34 31 33 1 35 2 35 1 36 3 36 1 37 6 37 1 38 7 38 1 39 7 39 1 40 9 40 1 41 10 41 1 42 12 42 1 43 13 43 1 44 16 44 1 45 16 45 1 46 17 46 1 47 17 47 1 48 17 48 1 49 18 49 1 50 20 50 1 51 21 51 1 52 22 52 1 53 23 53 1 54 24 54 1 55 25 55 1 56 26 56 1 57 27 57 1 58 27 58 1 59 28 59 1 60 29 60 1 61 29 61 1 62 29 62 1 63 30 63 1 64 31 64 1 65 31 65 1 66 32 66 1 67 33 67 1 68 34 68 1 69 34 69 1 @MOLECULE FDBD01408 49 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0261 2.8051 1.0211 O.3 1 UNK -0.3885 2 O1 -0.8923 -0.7763 -1.9706 O.2 1 UNK -0.2693 3 N -2.2709 -0.5611 -0.1259 N.am 1 UNK -0.2777 4 N1 0.1756 -2.9271 -0.4040 N.4 1 UNK 0.2278 5 N2 -2.8168 2.5725 -1.4439 N.1 1 UNK -0.1946 6 C 1.2337 -0.7719 0.0768 C.3 1 UNK 0.0252 7 C1 2.2763 1.4850 0.5599 C.3 1 UNK 0.0673 8 C2 3.6114 -0.6147 0.9450 C.3 1 UNK -0.0375 9 C3 3.0822 0.1329 -1.4053 C.3 1 UNK -0.0375 10 C4 0.9764 0.6628 0.5909 C.3 1 UNK -0.0127 11 C5 2.3079 -1.4325 0.9737 C.3 1 UNK -0.0387 12 C6 1.7805 -0.6875 -1.3685 C.3 1 UNK -0.0387 13 C7 3.3269 0.8064 1.4553 C.3 1 UNK -0.0211 14 C8 2.8002 1.5507 -0.8849 C.3 1 UNK -0.0211 15 C9 4.1298 -0.5393 -0.5012 C.3 1 UNK -0.0471 16 C10 -0.0608 -1.5883 0.1082 C.3 1 UNK 0.0592 17 C11 -2.5832 -0.7645 1.2654 C.3 1 UNK 0.0307 18 C12 -4.0153 -0.3789 1.5017 C.3 1 UNK -0.0180 19 C13 -2.9115 0.3791 2.1858 C.3 1 UNK -0.0294 20 C14 -4.5924 0.0260 0.1727 C.3 1 UNK -0.0164 21 C15 -1.1025 -0.9390 -0.7676 C.2 1 UNK 0.2655 22 C16 -3.4053 0.0846 -0.8172 C.3 1 UNK 0.1137 23 C17 -3.0761 1.4758 -1.1676 C.1 1 UNK 0.0851 24 H 1.6952 2.7720 1.9323 H 1 UNK 0.2102 25 H1 0.8784 -3.3919 0.1709 H 1 UNK 0.2002 26 H2 0.5079 -2.8691 -1.3666 H 1 UNK 0.2002 27 H3 -0.6935 -3.4603 -0.3759 H 1 UNK 0.2002 28 H4 4.3455 -1.0821 1.5675 H 1 UNK 0.0302 29 H5 3.4501 0.1827 -2.4088 H 1 UNK 0.0302 30 H6 0.6121 0.6171 1.5959 H 1 UNK 0.0300 31 H7 0.2529 1.1335 -0.0415 H 1 UNK 0.0300 32 H8 2.5049 -2.4217 0.6166 H 1 UNK 0.0275 33 H9 1.9443 -1.4689 1.9794 H 1 UNK 0.0275 34 H10 1.0505 -0.2180 -1.9943 H 1 UNK 0.0275 35 H11 1.9853 -1.6774 -1.7194 H 1 UNK 0.0275 36 H12 2.9583 0.7557 2.4585 H 1 UNK 0.0296 37 H13 4.2318 1.3769 1.4302 H 1 UNK 0.0296 38 H14 3.7037 2.1234 -0.9087 H 1 UNK 0.0296 39 H15 2.0618 2.0130 -1.5061 H 1 UNK 0.0296 40 H16 4.3235 -1.5287 -0.8595 H 1 UNK 0.0271 41 H17 5.0303 0.0383 -0.5202 H 1 UNK 0.0271 42 H18 -0.3985 -1.6334 1.1225 H 1 UNK 0.0954 43 H19 -1.9083 -1.5831 1.4044 H 1 UNK 0.0504 44 H20 -4.9333 -0.7425 1.9141 H 1 UNK 0.0320 45 H21 -2.6898 1.3837 1.8915 H 1 UNK 0.0286 46 H22 -2.6781 0.6253 3.2006 H 1 UNK 0.0286 47 H23 -5.0591 0.9859 0.2486 H 1 UNK 0.0296 48 H24 -5.3378 -0.6682 -0.1550 H 1 UNK 0.0296 49 H25 -3.6419 -0.4115 -1.7352 H 1 UNK 0.0659 @BOND 1 1 7 1 2 2 21 2 3 3 17 1 4 3 21 am 5 3 22 1 6 4 16 1 7 5 23 3 8 6 10 1 9 6 11 1 10 6 12 1 11 6 16 1 12 7 10 1 13 7 13 1 14 7 14 1 15 8 11 1 16 8 13 1 17 8 15 1 18 9 12 1 19 9 14 1 20 9 15 1 21 16 21 1 22 17 18 1 23 17 19 1 24 18 19 1 25 18 20 1 26 20 22 1 27 22 23 1 28 1 24 1 29 4 25 1 30 4 26 1 31 4 27 1 32 8 28 1 33 9 29 1 34 10 30 1 35 10 31 1 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 13 36 1 41 13 37 1 42 14 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 22 49 1 @MOLECULE FDBD01409 91 95 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7351 2.2499 0.7044 O.3 1 UNK -0.3713 2 O1 6.7687 3.5689 -1.4660 O.3 1 UNK -0.3918 3 O2 0.2457 -5.7059 0.2847 O.3 1 UNK -0.3918 4 N -5.9918 0.9976 -0.4883 N.4 1 UNK 0.2369 5 N1 3.1931 0.0111 0.6521 N.4 1 UNK 0.2403 6 C -6.6540 0.8232 0.8088 C.3 1 UNK -0.0318 7 C1 -6.8848 1.4195 -1.5687 C.3 1 UNK -0.0318 8 C2 -8.0140 0.1186 0.8142 C.3 1 UNK -0.0125 9 C3 -7.4500 0.2026 -2.3068 C.3 1 UNK -0.0125 10 C4 -8.1313 -1.0500 -0.1590 C.3 1 UNK -0.0481 11 C5 -8.5197 -0.5907 -1.5622 C.3 1 UNK -0.0481 12 C6 -4.8563 1.9111 -0.3480 C.3 1 UNK -0.0079 13 C7 -3.8242 1.3410 0.6119 C.3 1 UNK 0.0879 14 C8 3.2622 -1.0235 -0.2266 C.3 1 UNK -0.0147 15 C9 4.0331 1.0276 0.2917 C.3 1 UNK -0.0171 16 C10 4.1755 -0.6779 -1.1959 C.3 1 UNK 0.0075 17 C11 4.6716 0.6181 -0.8809 C.3 1 UNK 0.0121 18 C12 2.3320 0.0434 1.8389 C.3 1 UNK -0.0285 19 C13 0.9927 0.6264 1.5387 C.3 1 UNK -0.0006 20 C14 2.4815 -2.2354 -0.0940 C.3 1 UNK 0.0025 21 C15 4.2830 2.2653 0.8950 C.3 1 UNK -0.0070 22 C16 5.6056 1.4848 -1.4827 C.3 1 UNK -0.0185 23 C17 4.5748 -1.5000 -2.3589 C.3 1 UNK -0.0568 24 C18 -1.5046 1.7137 0.9807 C.3 1 UNK 0.0590 25 C19 0.8935 1.7909 0.7773 C.3 1 UNK -0.0430 26 C20 -0.1609 0.0074 2.0203 C.3 1 UNK -0.0430 27 C21 5.8655 2.7259 -0.8904 C.3 1 UNK 0.0559 28 C22 5.2133 3.1082 0.2801 C.3 1 UNK -0.0218 29 C23 -0.3594 2.3364 0.4975 C.3 1 UNK -0.0262 30 C24 -1.4137 0.5530 1.7402 C.3 1 UNK -0.0262 31 C25 2.9922 -3.3127 0.6248 C.3 1 UNK -0.0428 32 C26 1.2242 -2.3170 -0.6865 C.3 1 UNK -0.0428 33 C27 2.2399 -4.4804 0.7522 C.3 1 UNK -0.0264 34 C28 0.4718 -3.4847 -0.5590 C.3 1 UNK -0.0264 35 C29 0.9797 -4.5664 0.1603 C.3 1 UNK 0.0553 36 H 7.1302 3.1576 -2.2667 H 1 UNK 0.2098 37 H1 0.7406 -6.3535 0.8106 H 1 UNK 0.2098 38 H2 -5.6593 0.0753 -0.7698 H 1 UNK 0.2034 39 H3 2.5689 -0.0240 1.4580 H 1 UNK 0.2039 40 H4 -6.7944 1.7961 1.2314 H 1 UNK 0.0814 41 H5 -6.0069 0.1755 1.3626 H 1 UNK 0.0814 42 H6 -6.3385 2.0272 -2.2594 H 1 UNK 0.0814 43 H7 -7.6965 1.9756 -1.1481 H 1 UNK 0.0814 44 H8 -8.7635 0.8392 0.5614 H 1 UNK 0.0317 45 H9 -8.1375 -0.2916 1.7947 H 1 UNK 0.0317 46 H10 -6.6368 -0.4604 -2.5167 H 1 UNK 0.0317 47 H11 -7.9325 0.5914 -3.1791 H 1 UNK 0.0317 48 H12 -8.8779 -1.7262 0.2019 H 1 UNK 0.0267 49 H13 -7.1747 -1.5255 -0.2205 H 1 UNK 0.0267 50 H14 -8.7511 -1.4594 -2.1424 H 1 UNK 0.0267 51 H15 -9.3487 0.0742 -1.4376 H 1 UNK 0.0267 52 H16 -5.2051 2.8501 0.0282 H 1 UNK 0.0837 53 H17 -4.3995 2.0422 -1.3066 H 1 UNK 0.0837 54 H18 -4.2654 1.2086 1.5777 H 1 UNK 0.0613 55 H19 -3.4785 0.3937 0.2542 H 1 UNK 0.0613 56 H20 2.8539 -1.9948 -0.4129 H 1 UNK 0.0857 57 H21 3.9252 1.7990 1.0253 H 1 UNK 0.0854 58 H22 4.4446 -1.2958 -2.0270 H 1 UNK 0.0357 59 H23 5.3124 0.6292 -1.7377 H 1 UNK 0.0361 60 H24 2.8056 0.6355 2.5939 H 1 UNK 0.0817 61 H25 2.1883 -0.9633 2.1717 H 1 UNK 0.0817 62 H26 0.9558 0.3957 0.4945 H 1 UNK 0.0352 63 H27 1.8987 -3.1193 0.0611 H 1 UNK 0.0356 64 H28 4.6324 2.0729 1.8879 H 1 UNK 0.0321 65 H29 3.3540 2.7921 0.8300 H 1 UNK 0.0321 66 H30 5.2573 1.6790 -2.4756 H 1 UNK 0.0295 67 H31 6.5340 0.9605 -1.3929 H 1 UNK 0.0295 68 H32 5.2867 -0.9614 -2.9488 H 1 UNK 0.0234 69 H33 3.7126 -1.7199 -2.9531 H 1 UNK 0.0234 70 H34 5.0140 -2.4135 -2.0160 H 1 UNK 0.0234 71 H35 -0.5777 1.2698 1.2787 H 1 UNK 0.0596 72 H36 1.3580 1.5848 -0.1643 H 1 UNK 0.0271 73 H37 1.3509 2.5315 1.3996 H 1 UNK 0.0271 74 H38 -0.0706 -0.0280 3.0859 H 1 UNK 0.0271 75 H39 -0.1763 -0.9257 1.4968 H 1 UNK 0.0271 76 H40 5.0779 2.1892 -0.4041 H 1 UNK 0.0593 77 H41 5.9767 3.2988 1.0052 H 1 UNK 0.0292 78 H42 4.6080 3.9283 -0.0454 H 1 UNK 0.0292 79 H43 -0.3589 3.3322 0.8890 H 1 UNK 0.0290 80 H44 -0.4465 2.2300 -0.5636 H 1 UNK 0.0290 81 H45 -1.9719 -0.2001 1.2243 H 1 UNK 0.0290 82 H46 -1.7748 0.8548 2.7011 H 1 UNK 0.0290 83 H47 3.1864 -2.9596 1.6160 H 1 UNK 0.0271 84 H48 3.8344 -3.6227 0.0421 H 1 UNK 0.0271 85 H49 1.3643 -2.1516 -1.7343 H 1 UNK 0.0271 86 H50 0.6494 -1.5919 -0.1492 H 1 UNK 0.0271 87 H51 2.1008 -4.6454 1.8002 H 1 UNK 0.0290 88 H52 2.8149 -5.2035 0.2124 H 1 UNK 0.0290 89 H53 0.2777 -3.8369 -1.5505 H 1 UNK 0.0290 90 H54 -0.3685 -3.1733 0.0256 H 1 UNK 0.0290 91 H55 0.2985 -5.2676 -0.2747 H 1 UNK 0.0593 @BOND 1 1 13 1 2 1 24 1 3 2 27 1 4 3 35 1 5 4 6 1 6 4 7 1 7 4 12 1 8 5 14 1 9 5 15 1 10 5 18 1 11 6 8 1 12 7 9 1 13 8 10 1 14 9 11 1 15 10 11 1 16 12 13 1 17 14 16 1 18 14 20 1 19 15 17 1 20 15 21 1 21 16 17 1 22 16 23 1 23 17 22 1 24 18 19 1 25 19 25 1 26 19 26 1 27 20 31 1 28 20 32 1 29 21 28 1 30 22 27 1 31 24 29 1 32 24 30 1 33 25 29 1 34 26 30 1 35 27 28 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 35 1 40 2 36 1 41 3 37 1 42 4 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 7 43 1 48 8 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 10 48 1 53 10 49 1 54 11 50 1 55 11 51 1 56 12 52 1 57 12 53 1 58 13 54 1 59 13 55 1 60 14 56 1 61 15 57 1 62 16 58 1 63 17 59 1 64 18 60 1 65 18 61 1 66 19 62 1 67 20 63 1 68 21 64 1 69 21 65 1 70 22 66 1 71 22 67 1 72 23 68 1 73 23 69 1 74 23 70 1 75 24 71 1 76 25 72 1 77 25 73 1 78 26 74 1 79 26 75 1 80 27 76 1 81 28 77 1 82 28 78 1 83 29 79 1 84 29 80 1 85 30 81 1 86 30 82 1 87 31 83 1 88 31 84 1 89 32 85 1 90 32 86 1 91 33 87 1 92 33 88 1 93 34 89 1 94 34 90 1 95 35 91 1 @MOLECULE FDBD01410 230 238 0 0 0 SMALL USER_CHARGES @ATOM 1 C -9.6538 4.9778 -0.2642 C.ar 1 UNK 0.2079 2 C1 -10.8386 4.3437 -0.6494 C.ar 1 UNK 0.1740 3 C2 -8.5313 4.2081 0.0707 C.ar 1 UNK 0.1740 4 O -9.6287 6.3746 -0.2214 O.3 1 UNK -0.4534 5 C3 -10.8997 2.9495 -0.7092 C.ar 1 UNK -0.0100 6 O1 -11.9641 5.1093 -0.9633 O.3 1 UNK -0.4508 7 C4 -8.6364 2.8118 0.0960 C.ar 1 UNK -0.0100 8 O2 -7.3193 4.8304 0.3797 O.3 1 UNK -0.4508 9 C5 -8.7969 7.0267 0.7475 C.3 1 UNK 0.2315 10 C6 -9.8232 2.1762 -0.2791 C.ar 1 UNK -0.0112 11 C7 -13.1555 4.4265 -0.7218 C.ar 1 UNK 0.1469 12 C8 -6.1995 4.0024 0.3518 C.ar 1 UNK 0.1469 13 C9 -9.2736 8.4930 0.8192 C.3 1 UNK 0.1518 14 O3 -8.9660 6.4033 2.0276 O.3 1 UNK -0.3313 15 C10 -9.9907 0.6565 -0.2324 C.3 1 UNK 0.1252 16 C11 -13.4830 4.0156 0.5751 C.ar 1 UNK 0.0835 17 C12 -14.0166 4.1361 -1.7831 C.ar 1 UNK -0.0175 18 C13 -5.5116 3.7993 -0.8473 C.ar 1 UNK 0.0835 19 C14 -5.7625 3.3781 1.5226 C.ar 1 UNK -0.0175 20 O4 -9.2190 9.1229 -0.4717 O.3 1 UNK -0.3390 21 C15 -8.5724 9.2744 1.9523 C.3 1 UNK 0.1155 22 C16 -8.1176 7.0233 2.9997 C.3 1 UNK 0.1140 23 C17 -11.0646 0.3108 0.7620 C.2 1 UNK 0.2387 24 N -8.7626 -0.0268 0.1353 N.am 1 UNK -0.2988 25 C18 -14.6180 3.2312 0.7888 C.ar 1 UNK -0.0341 26 Cl -12.4796 4.4695 1.9375 Cl 1 UNK -0.0797 27 C19 -15.1367 3.3279 -1.5722 C.ar 1 UNK -0.0525 28 C20 -4.3711 2.9921 -0.8720 C.ar 1 UNK -0.0341 29 Cl1 -6.0835 4.5614 -2.3156 Cl 1 UNK -0.0797 30 C21 -4.6294 2.5614 1.4952 C.ar 1 UNK -0.0525 31 C22 -7.9738 9.7976 -0.6948 C.3 1 UNK 0.1658 32 C23 -8.6085 8.4624 3.2608 C.3 1 UNK 0.1120 33 O5 -9.2379 10.5226 2.1628 O.3 1 UNK -0.3863 34 C24 -8.1826 6.2048 4.3026 C.3 1 UNK 0.0731 35 N1 -12.1180 -0.4047 0.3178 N.am 1 UNK -0.2985 36 O6 -10.9493 0.6858 1.9181 O.2 1 UNK -0.2734 37 C25 -7.6900 0.0540 -0.6744 C.2 1 UNK 0.2346 38 C26 -15.4147 2.8449 -0.2910 C.ar 1 UNK -0.0153 39 C27 -3.9271 2.3763 0.3017 C.ar 1 UNK -0.0153 40 C28 -8.2244 11.2902 -0.3879 C.3 1 UNK 0.0465 41 O7 -7.6006 9.6369 -2.0682 O.3 1 UNK -0.3454 42 O8 -7.7694 9.1016 4.2267 O.3 1 UNK -0.3865 43 O9 -7.0579 6.5200 5.1281 O.3 1 UNK -0.3924 44 C29 -13.1702 -0.7333 1.2647 C.3 1 UNK 0.1250 45 C30 -6.4756 -0.7014 -0.2236 C.3 1 UNK 0.1076 46 O10 -7.6622 0.6946 -1.7130 O.2 1 UNK -0.2737 47 C31 -16.5819 1.8954 -0.0484 C.3 1 UNK 0.1070 48 C32 -2.6794 1.4964 0.2916 C.3 1 UNK 0.1070 49 C33 -7.0180 12.1796 -0.7475 C.3 1 UNK 0.0191 50 C34 -6.3616 10.3052 -2.3295 C.3 1 UNK 0.0902 51 C35 -13.4584 -2.2303 1.3731 C.ar 1 UNK -0.0176 52 C36 -14.4497 0.0048 1.0065 C.2 1 UNK 0.2386 53 N2 -5.2643 -0.0311 -0.6571 N.am 1 UNK -0.3019 54 C37 -6.5471 -2.1477 -0.7460 C.3 1 UNK 0.0506 55 C38 -16.2486 0.4704 -0.5423 C.3 1 UNK 0.1297 56 O11 -17.7643 2.3709 -0.6973 O.3 1 UNK -0.3848 57 C39 -2.8716 0.3001 -0.6642 C.3 1 UNK 0.1297 58 O12 -1.5514 2.2788 -0.1072 O.3 1 UNK -0.3848 59 C40 -6.5404 11.8295 -2.1762 C.3 1 UNK 0.1260 60 C41 -5.8919 11.9374 0.2788 C.3 1 UNK -0.0161 61 N3 -7.4945 13.5737 -0.6611 N.4 1 UNK 0.2369 62 C42 -5.9032 9.9817 -3.7634 C.3 1 UNK -0.0359 63 C43 -14.4079 -2.8507 0.5531 C.ar 1 UNK -0.0450 64 C44 -12.7763 -2.9860 2.3284 C.ar 1 UNK -0.0529 65 N4 -14.8764 0.0682 -0.2716 N.am 1 UNK -0.2998 66 O13 -15.0571 0.4758 1.9544 O.2 1 UNK -0.2734 67 C45 -4.0727 -0.4900 -0.2300 C.2 1 UNK 0.2369 68 C46 -6.8240 -3.0705 0.4044 C.2 1 UNK 0.2127 69 C47 -17.1159 -0.5619 0.1272 C.2 1 UNK 0.2370 70 N5 -1.7051 -0.5648 -0.6794 N.am 1 UNK -0.2970 71 O14 -5.2989 12.4800 -2.4636 O.3 1 UNK -0.3833 72 C48 -14.7939 -4.1747 0.7850 C.ar 1 UNK 0.0277 73 C49 -13.1487 -4.3121 2.5603 C.ar 1 UNK -0.0192 74 O15 -3.9329 -1.4817 0.4682 O.2 1 UNK -0.2737 75 N6 -8.0050 -2.9317 1.0328 N.am 1 UNK -0.3293 76 O16 -5.9905 -3.9013 0.7302 O.2 1 UNK -0.2760 77 N7 -16.8941 -1.8313 -0.2706 N.am 1 UNK -0.3017 78 O17 -17.9240 -0.2401 0.9844 O.2 1 UNK -0.2736 79 C50 -0.6564 -0.2543 -1.4664 C.2 1 UNK 0.2619 80 C51 -15.8338 -4.8232 -0.0558 C.ar 1 UNK 0.0330 81 C52 -14.1824 -4.8915 1.8202 C.ar 1 UNK 0.1247 82 C53 -17.4870 -2.9382 0.4594 C.3 1 UNK 0.0886 83 C54 0.5048 -1.2114 -1.4374 C.3 1 UNK 0.0549 84 O18 -0.6145 0.7382 -2.1762 O.2 1 UNK -0.2696 85 C55 -17.1038 -4.2540 -0.2205 C.ar 1 UNK -0.0069 86 C56 -15.5334 -6.0340 -0.6930 C.ar 1 UNK 0.1367 87 O19 -14.5995 -6.1834 2.1197 O.3 1 UNK -0.5062 88 C57 -18.9782 -2.7940 0.5967 C.2 1 UNK 0.0664 89 C58 0.8427 -1.6036 0.0150 C.3 1 UNK 0.0013 90 N8 1.6913 -0.6083 -2.0639 N.4 1 UNK 0.2336 91 C59 -18.0514 -4.8987 -1.0199 C.ar 1 UNK -0.0136 92 C60 -16.4980 -6.6948 -1.4592 C.ar 1 UNK 0.0801 93 O20 -14.2624 -6.5866 -0.5676 O.3 1 UNK -0.5056 94 O21 -19.6371 -2.4047 -0.4049 O.co2 1 UNK -0.5475 95 O22 -19.4929 -3.0664 1.7136 O.co2 1 UNK -0.5475 96 C61 -0.0617 -2.7683 0.4628 C.3 1 UNK -0.0412 97 C62 2.6712 -1.6505 -2.4049 C.3 1 UNK -0.0441 98 C63 -17.7598 -6.1195 -1.6299 C.ar 1 UNK 0.1289 99 C64 0.2280 -4.0248 -0.3815 C.3 1 UNK -0.0625 100 C65 0.1785 -3.0688 1.9541 C.3 1 UNK -0.0625 101 O23 -18.7255 -6.7551 -2.4022 O.3 1 UNK -0.5062 102 C66 -6.6197 14.5793 -1.2845 C.3 1 UNK 0.0080 103 C67 -16.1657 -8.0368 -2.1098 C.3 1 UNK -0.0002 104 N9 -17.2568 -9.0053 -1.9194 N.4 1 UNK 0.2356 105 C68 -16.9977 -9.8453 -0.7406 C.3 1 UNK 0.0198 106 P -18.0658 -11.3276 -0.8296 P.3 1 UNK 0.1538 107 O24 -17.7580 -12.1229 -2.1839 O.3 1 UNK -0.3540 108 O25 -19.4965 -10.9113 -0.8196 O.2 1 UNK -0.4553 109 O26 -17.7756 -12.2776 0.4254 O.3 1 UNK -0.3540 110 C69 -5.7529 15.2659 -0.2149 C.3 1 UNK 0.0074 111 N10 -5.0310 16.3763 -0.8507 N.4 1 UNK 0.2307 112 C70 -4.0458 16.9371 0.0832 C.3 1 UNK -0.0335 113 C71 -2.9930 17.7245 -0.7174 C.3 1 UNK -0.0126 114 C72 -1.8292 18.1049 0.2154 C.3 1 UNK -0.0483 115 C73 -0.6461 18.6234 -0.6226 C.3 1 UNK -0.0529 116 C74 0.5665 18.8679 0.2941 C.3 1 UNK -0.0531 117 C75 1.8204 19.1080 -0.5668 C.3 1 UNK -0.0531 118 C76 3.0506 19.2114 0.3529 C.3 1 UNK -0.0531 119 C77 4.3309 19.2753 -0.4991 C.3 1 UNK -0.0533 120 C78 5.5583 19.3091 0.4295 C.3 1 UNK -0.0559 121 C79 6.8369 19.3092 -0.4277 C.3 1 UNK -0.0653 122 Cl2 23.1142 12.1215 -1.0373 Cl 1 UNK -0.1454 123 H -11.7479 2.4889 -1.0744 H 1 UNK 0.0659 124 H1 -7.8275 2.2452 0.3953 H 1 UNK 0.0659 125 H2 -7.7635 6.9647 0.4771 H 1 UNK 0.1084 126 H3 -10.3083 8.5006 1.0918 H 1 UNK 0.0687 127 H4 -10.2586 0.3302 -1.2156 H 1 UNK 0.0646 128 H5 -13.8254 4.5184 -2.7224 H 1 UNK 0.0655 129 H6 -6.2760 3.5200 2.4065 H 1 UNK 0.0655 130 H7 -7.5553 9.4472 1.6684 H 1 UNK 0.0648 131 H8 -7.1090 7.0569 2.6439 H 1 UNK 0.0647 132 H9 -8.7150 -0.5454 0.9708 H 1 UNK 0.1498 133 H10 -14.8684 2.9366 1.7456 H 1 UNK 0.0637 134 H11 -15.7573 3.0882 -2.3611 H 1 UNK 0.0622 135 H12 -3.8573 2.8508 -1.7558 H 1 UNK 0.0637 136 H13 -4.3105 2.0939 2.3582 H 1 UNK 0.0622 137 H14 -7.1901 9.4072 -0.0797 H 1 UNK 0.0912 138 H15 -9.6112 8.4178 3.6317 H 1 UNK 0.0647 139 H16 -10.1588 10.3587 2.4197 H 1 UNK 0.2100 140 H17 -8.1696 5.1610 4.0676 H 1 UNK 0.0584 141 H18 -9.0842 6.4447 4.8265 H 1 UNK 0.0584 142 H19 -12.1725 -0.6960 -0.6210 H 1 UNK 0.1498 143 H20 -8.4286 11.3957 0.6571 H 1 UNK 0.0373 144 H21 -9.0523 11.6096 -0.9858 H 1 UNK 0.0373 145 H22 -6.8607 9.1415 3.8896 H 1 UNK 0.2100 146 H23 -6.2390 6.3034 4.6554 H 1 UNK 0.2095 147 H24 -12.7739 -0.4076 2.2037 H 1 UNK 0.0646 148 H25 -6.4513 -0.7314 0.8457 H 1 UNK 0.0599 149 H26 -16.7570 1.8582 1.0065 H 1 UNK 0.0667 150 H27 -2.5109 1.1118 1.2758 H 1 UNK 0.0667 151 H28 -5.6250 9.9696 -1.6297 H 1 UNK 0.0622 152 H29 -5.3129 0.7490 -1.2557 H 1 UNK 0.1495 153 H30 -5.6151 -2.4112 -1.2007 H 1 UNK 0.0381 154 H31 -7.3286 -2.2312 -1.4721 H 1 UNK 0.0381 155 H32 -16.4163 0.5143 -1.5982 H 1 UNK 0.0624 156 H33 -17.6149 2.4080 -1.6550 H 1 UNK 0.2103 157 H34 -3.0127 0.6819 -1.6538 H 1 UNK 0.0624 158 H35 -1.7002 2.6294 -0.9993 H 1 UNK 0.2103 159 H36 -7.2857 12.1688 -2.8649 H 1 UNK 0.0679 160 H37 -5.5552 10.9243 0.2064 H 1 UNK 0.0288 161 H38 -6.2632 12.1202 1.2655 H 1 UNK 0.0288 162 H39 -5.0762 12.5996 0.0763 H 1 UNK 0.0288 163 H40 -7.5941 13.8116 0.3257 H 1 UNK 0.2022 164 H41 -8.3718 13.6036 -1.1805 H 1 UNK 0.2022 165 H42 -6.6429 10.3191 -4.4590 H 1 UNK 0.0255 166 H43 -5.7728 8.9247 -3.8662 H 1 UNK 0.0255 167 H44 -4.9754 10.4765 -3.9614 H 1 UNK 0.0255 168 H45 -14.8273 -2.3260 -0.2304 H 1 UNK 0.0628 169 H46 -11.9990 -2.5660 2.8618 H 1 UNK 0.0622 170 H47 -14.2671 -0.1548 -1.0121 H 1 UNK 0.1496 171 H48 -1.6807 -1.3732 -0.1180 H 1 UNK 0.1497 172 H49 -4.6216 12.1738 -1.8404 H 1 UNK 0.2102 173 H50 -12.6588 -4.8656 3.2805 H 1 UNK 0.0654 174 H51 -8.6448 -2.2463 0.7326 H 1 UNK 0.1449 175 H52 -8.2297 -3.5155 1.7930 H 1 UNK 0.1449 176 H53 -16.3292 -2.0080 -1.0573 H 1 UNK 0.1497 177 H54 -17.0995 -2.9357 1.4568 H 1 UNK 0.0611 178 H55 0.2240 -2.0859 -1.9863 H 1 UNK 0.0949 179 H56 -15.2922 -6.5780 1.6274 H 1 UNK 0.2922 180 H57 0.6831 -0.7624 0.6568 H 1 UNK 0.0327 181 H58 1.8667 -1.9089 0.0703 H 1 UNK 0.0327 182 H59 2.1157 0.0534 -1.4140 H 1 UNK 0.2018 183 H60 1.4082 -0.1260 -2.9169 H 1 UNK 0.2018 184 H61 -18.9780 -4.4668 -1.1609 H 1 UNK 0.0658 185 H62 -13.6101 -6.1500 -0.0559 H 1 UNK 0.2922 186 H63 -1.0846 -2.4885 0.3200 H 1 UNK 0.0298 187 H64 2.9732 -2.1612 -1.5144 H 1 UNK 0.0777 188 H65 3.5258 -1.1998 -2.8648 H 1 UNK 0.0777 189 H66 2.2276 -2.3488 -3.0835 H 1 UNK 0.0777 190 H67 1.2488 -4.3164 -0.2483 H 1 UNK 0.0232 191 H68 0.0505 -3.8092 -1.4144 H 1 UNK 0.0232 192 H69 -0.4142 -4.8211 -0.0679 H 1 UNK 0.0232 193 H70 1.2006 -3.3491 2.1013 H 1 UNK 0.0232 194 H71 -0.4593 -3.8702 2.2637 H 1 UNK 0.0232 195 H72 -0.0389 -2.1958 2.5334 H 1 UNK 0.0232 196 H73 -19.5696 -6.3635 -2.5124 H 1 UNK 0.2922 197 H74 -7.2213 15.3143 -1.7772 H 1 UNK 0.0867 198 H75 -5.9810 14.0950 -1.9934 H 1 UNK 0.0867 199 H76 -15.2721 -8.4266 -1.6688 H 1 UNK 0.0869 200 H77 -16.0312 -7.8802 -3.1597 H 1 UNK 0.0869 201 H78 -17.3272 -9.5988 -2.7459 H 1 UNK 0.2021 202 H79 -18.1294 -8.4965 -1.7774 H 1 UNK 0.2021 203 H80 -17.2196 -9.2946 0.1496 H 1 UNK 0.0893 204 H81 -15.9688 -10.1383 -0.7211 H 1 UNK 0.0893 205 H82 -5.0538 14.5641 0.1897 H 1 UNK 0.0867 206 H83 -6.3687 15.6328 0.5795 H 1 UNK 0.0867 207 H84 -5.6958 17.1028 -1.1165 H 1 UNK 0.2015 208 H85 -4.5469 16.0296 -1.6788 H 1 UNK 0.2015 209 H86 -3.5692 16.1446 0.6214 H 1 UNK 0.0814 210 H87 -4.5341 17.5876 0.7784 H 1 UNK 0.0814 211 H88 -3.4371 18.6125 -1.1162 H 1 UNK 0.0317 212 H89 -2.6270 17.1209 -1.5215 H 1 UNK 0.0317 213 H90 -1.5219 17.2438 0.7713 H 1 UNK 0.0267 214 H91 -2.1498 18.8705 0.8907 H 1 UNK 0.0267 215 H92 -0.9224 19.5402 -1.1001 H 1 UNK 0.0265 216 H93 -0.3902 17.8965 -1.3650 H 1 UNK 0.0265 217 H94 0.7205 18.0122 0.9177 H 1 UNK 0.0265 218 H95 0.3839 19.7267 0.9057 H 1 UNK 0.0265 219 H96 1.7077 20.0181 -1.1181 H 1 UNK 0.0265 220 H97 1.9490 18.2954 -1.2509 H 1 UNK 0.0265 221 H98 3.0906 18.3537 0.9913 H 1 UNK 0.0265 222 H99 2.9755 20.0981 0.9470 H 1 UNK 0.0265 223 H100 4.3149 20.1586 -1.1028 H 1 UNK 0.0265 224 H101 4.3837 18.4143 -1.1321 H 1 UNK 0.0265 225 H102 5.5519 18.4473 1.0637 H 1 UNK 0.0263 226 H103 5.5291 20.1912 1.0344 H 1 UNK 0.0263 227 H104 6.8620 18.4257 -1.0308 H 1 UNK 0.0230 228 H105 7.6948 19.3292 0.2114 H 1 UNK 0.0230 229 H106 6.8426 20.1727 -1.0596 H 1 UNK 0.0230 230 H107 24.4442 12.1215 -1.0373 H 1 UNK 0.1454 @BOND 1 1 2 ar 2 1 3 ar 3 1 4 1 4 2 5 ar 5 2 6 1 6 3 7 ar 7 3 8 1 8 5 10 ar 9 6 11 1 10 7 10 ar 11 8 12 1 12 4 9 1 13 9 13 1 14 9 14 1 15 11 16 ar 16 11 17 ar 17 12 18 ar 18 12 19 ar 19 13 20 1 20 13 21 1 21 14 22 1 22 10 15 1 23 15 23 1 24 15 24 1 25 16 25 ar 26 16 26 1 27 17 27 ar 28 18 28 ar 29 18 29 1 30 19 30 ar 31 21 32 1 32 21 33 1 33 22 32 1 34 22 34 1 35 23 35 am 36 23 36 2 37 24 37 am 38 25 38 ar 39 27 38 ar 40 28 39 ar 41 30 39 ar 42 20 31 1 43 31 40 1 44 31 41 1 45 32 42 1 46 34 43 1 47 37 45 1 48 37 46 2 49 38 47 1 50 39 48 1 51 40 49 1 52 41 50 1 53 35 44 1 54 44 51 1 55 44 52 1 56 45 53 1 57 45 54 1 58 47 55 1 59 47 56 1 60 48 57 1 61 48 58 1 62 49 59 1 63 49 60 1 64 49 61 1 65 50 59 1 66 50 62 1 67 51 63 ar 68 51 64 ar 69 52 65 am 70 52 66 2 71 53 67 am 72 54 68 1 73 55 65 1 74 55 69 1 75 57 67 1 76 57 70 1 77 59 71 1 78 61 102 1 79 63 72 ar 80 64 73 ar 81 67 74 2 82 68 75 am 83 68 76 2 84 69 77 am 85 69 78 2 86 70 79 am 87 72 80 1 88 72 81 ar 89 73 81 ar 90 77 82 1 91 79 84 2 92 80 85 ar 93 80 86 ar 94 81 87 1 95 82 85 1 96 82 88 1 97 79 83 1 98 83 89 1 99 83 90 1 100 85 91 ar 101 86 92 ar 102 86 93 1 103 88 94 ar 104 88 95 ar 105 89 96 1 106 90 97 1 107 91 98 ar 108 92 98 ar 109 92 103 1 110 96 99 1 111 96 100 1 112 98 101 1 113 102 110 1 114 103 104 1 115 104 105 1 116 105 106 1 117 106 107 1 118 106 108 2 119 106 109 1 120 110 111 1 121 111 112 1 122 112 113 1 123 113 114 1 124 114 115 1 125 115 116 1 126 116 117 1 127 117 118 1 128 118 119 1 129 119 120 1 130 120 121 1 131 5 123 1 132 7 124 1 133 9 125 1 134 13 126 1 135 15 127 1 136 17 128 1 137 19 129 1 138 21 130 1 139 22 131 1 140 24 132 1 141 25 133 1 142 27 134 1 143 28 135 1 144 30 136 1 145 31 137 1 146 32 138 1 147 33 139 1 148 34 140 1 149 34 141 1 150 35 142 1 151 40 143 1 152 40 144 1 153 42 145 1 154 43 146 1 155 44 147 1 156 45 148 1 157 47 149 1 158 48 150 1 159 50 151 1 160 53 152 1 161 54 153 1 162 54 154 1 163 55 155 1 164 56 156 1 165 57 157 1 166 58 158 1 167 59 159 1 168 60 160 1 169 60 161 1 170 60 162 1 171 61 163 1 172 61 164 1 173 62 165 1 174 62 166 1 175 62 167 1 176 63 168 1 177 64 169 1 178 65 170 1 179 70 171 1 180 71 172 1 181 73 173 1 182 75 174 1 183 75 175 1 184 77 176 1 185 82 177 1 186 83 178 1 187 87 179 1 188 89 180 1 189 89 181 1 190 90 182 1 191 90 183 1 192 91 184 1 193 93 185 1 194 96 186 1 195 97 187 1 196 97 188 1 197 97 189 1 198 99 190 1 199 99 191 1 200 99 192 1 201 100 193 1 202 100 194 1 203 100 195 1 204 101 196 1 205 102 197 1 206 102 198 1 207 103 199 1 208 103 200 1 209 104 201 1 210 104 202 1 211 105 203 1 212 105 204 1 213 110 205 1 214 110 206 1 215 111 207 1 216 111 208 1 217 112 209 1 218 112 210 1 219 113 211 1 220 113 212 1 221 114 213 1 222 114 214 1 223 115 215 1 224 115 216 1 225 116 217 1 226 116 218 1 227 117 219 1 228 117 220 1 229 118 221 1 230 118 222 1 231 119 223 1 232 119 224 1 233 120 225 1 234 120 226 1 235 121 227 1 236 121 228 1 237 121 229 1 238 122 230 1 @MOLECULE FDBD01411 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9268 0.2799 -1.9482 O.3 1 UNK -0.3632 2 O1 0.7790 0.3854 0.5281 O.3 1 UNK -0.4495 3 O2 0.3353 2.1633 -2.4903 O.co2 1 UNK -0.5459 4 O3 0.1780 2.9491 -0.3690 O.co2 1 UNK -0.5459 5 N 2.7906 0.7729 -0.5507 N.ar 1 UNK -0.2002 6 N1 2.6818 -0.5400 1.4671 N.ar 1 UNK -0.2002 7 C -1.3644 0.0333 -0.6414 C.3 1 UNK 0.1609 8 C1 0.1084 0.5468 -0.7129 C.3 1 UNK 0.1791 9 C2 -2.1537 0.8317 0.4123 C.ar 1 UNK -0.0075 10 C3 -1.5330 -1.4852 -0.4497 C.ar 1 UNK -0.0075 11 C4 -1.8484 0.6393 1.7355 C.ar 1 UNK -0.0554 12 C5 -2.7964 -2.0131 -0.5272 C.ar 1 UNK -0.0554 13 C6 -3.1249 1.6971 -0.0221 C.ar 1 UNK -0.0554 14 C7 -0.4120 -2.2379 -0.2102 C.ar 1 UNK -0.0554 15 C8 0.1994 2.0057 -1.1503 C.2 1 UNK 0.0856 16 C9 -1.2225 -0.4405 -2.9388 C.3 1 UNK 0.0382 17 C10 -2.5637 1.3626 2.6900 C.ar 1 UNK -0.0614 18 C11 -2.9492 -3.3886 -0.3533 C.ar 1 UNK -0.0614 19 C12 -3.8400 2.4204 0.9325 C.ar 1 UNK -0.0614 20 C13 -0.5646 -3.6135 -0.0365 C.ar 1 UNK -0.0614 21 C14 -3.5594 2.2532 2.2885 C.ar 1 UNK -0.0617 22 C15 -1.8334 -4.1889 -0.1081 C.ar 1 UNK -0.0617 23 C16 2.1366 0.1987 0.4793 C.ar 1 UNK 0.3191 24 C17 4.1243 0.5694 -0.5671 C.ar 1 UNK 0.0453 25 C18 4.0187 -0.7032 1.3887 C.ar 1 UNK 0.0453 26 C19 4.7992 -0.1671 0.3848 C.ar 1 UNK -0.0193 27 C20 4.8825 1.1868 -1.6940 C.3 1 UNK -0.0221 28 C21 4.6586 -1.5176 2.4628 C.3 1 UNK -0.0221 29 H 0.5903 -0.0550 -1.4548 H 1 UNK 0.0834 30 H1 -1.1090 -0.0231 2.0175 H 1 UNK 0.0621 31 H2 -3.6127 -1.4085 -0.7094 H 1 UNK 0.0621 32 H3 -3.3215 1.8102 -1.0289 H 1 UNK 0.0621 33 H4 0.5202 -1.7981 -0.1598 H 1 UNK 0.0621 34 H5 -1.6546 -0.2439 -3.8977 H 1 UNK 0.0524 35 H6 -1.2825 -1.4879 -2.7285 H 1 UNK 0.0524 36 H7 -0.1970 -0.1352 -2.9404 H 1 UNK 0.0524 37 H8 -2.3562 1.2388 3.6933 H 1 UNK 0.0618 38 H9 -3.8879 -3.8142 -0.4061 H 1 UNK 0.0618 39 H10 -4.5767 3.0792 0.6354 H 1 UNK 0.0618 40 H11 0.2610 -4.2055 0.1450 H 1 UNK 0.0618 41 H12 -4.0884 2.7884 2.9947 H 1 UNK 0.0618 42 H13 -1.9465 -5.2066 0.0203 H 1 UNK 0.0618 43 H14 5.8209 -0.3078 0.3484 H 1 UNK 0.0653 44 H15 4.2057 1.7166 -2.3313 H 1 UNK 0.0293 45 H16 5.3746 0.4201 -2.2552 H 1 UNK 0.0293 46 H17 5.6110 1.8664 -1.3037 H 1 UNK 0.0293 47 H18 3.9105 -1.8506 3.1515 H 1 UNK 0.0293 48 H19 5.3800 -0.9209 2.9809 H 1 UNK 0.0293 49 H20 5.1442 -2.3653 2.0263 H 1 UNK 0.0293 @BOND 1 1 7 1 2 1 16 1 3 2 8 1 4 2 23 1 5 3 15 ar 6 4 15 ar 7 5 23 ar 8 5 24 ar 9 6 23 ar 10 6 25 ar 11 7 8 1 12 7 9 1 13 7 10 1 14 8 15 1 15 9 11 ar 16 9 13 ar 17 10 12 ar 18 10 14 ar 19 11 17 ar 20 12 18 ar 21 13 19 ar 22 14 20 ar 23 17 21 ar 24 18 22 ar 25 19 21 ar 26 20 22 ar 27 24 26 ar 28 24 27 1 29 25 26 ar 30 25 28 1 31 8 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 @MOLECULE FDBD01412 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.2271 -2.8817 0.0067 C.3 1 UNK -0.0621 2 C1 -3.6282 -1.1864 -0.9441 C.3 1 UNK -0.0621 3 C2 -2.8055 -4.0191 -1.3538 C.3 1 UNK -0.0587 4 C3 1.4183 -2.2907 1.1254 C.3 1 UNK -0.0587 5 C4 6.8436 6.1474 0.1911 C.2 1 UNK -0.0928 6 C5 2.3207 1.0336 1.5463 C.3 1 UNK -0.0587 7 C6 4.5681 0.4795 -0.2548 C.3 1 UNK -0.0488 8 C7 4.4576 1.8108 -1.0362 C.3 1 UNK -0.0312 9 C8 -1.3228 -2.8296 0.2557 C.2 1 UNK -0.0846 10 C9 -1.0424 -1.6929 0.9093 C.2 1 UNK -0.0846 11 C10 3.1694 3.8384 -0.3563 C.2 1 UNK -0.0620 12 C11 4.3901 4.6659 -0.2210 C.2 1 UNK -0.0582 13 C12 -0.2633 1.0800 0.0330 C.3 1 UNK -0.0486 14 C13 0.5646 2.2919 -0.4629 C.3 1 UNK -0.0457 15 C14 3.2702 -0.3593 -0.3296 C.3 1 UNK -0.0465 16 C15 3.0815 6.6310 0.4466 C.3 1 UNK -0.0011 17 C16 4.2611 8.7637 0.9732 C.3 1 UNK 0.0037 18 C17 -3.8196 -2.2668 0.1392 C.3 1 UNK -0.0407 19 C18 -2.7234 -3.3542 0.0363 C.3 1 UNK -0.0234 20 C19 0.3603 -1.1673 1.1174 C.3 1 UNK -0.0224 21 C20 5.6482 6.7411 0.2691 C.2 1 UNK -0.0229 22 C21 3.1811 2.5493 -0.7227 C.2 1 UNK -0.0659 23 C22 4.3946 5.9567 0.1471 C.2 1 UNK -0.0399 24 C23 3.1086 8.1431 0.1633 C.3 1 UNK 0.0619 25 C24 0.6847 -0.1421 0.0010 C.3 1 UNK -0.0291 26 C25 1.9382 1.7083 -0.8546 C.3 1 UNK -0.0139 27 C26 5.6246 8.2352 0.4835 C.3 1 UNK 0.0822 28 C27 2.0784 0.5165 0.1092 C.3 1 UNK -0.0222 29 O 1.8720 8.7201 0.5892 O.3 1 UNK -0.3914 30 O1 5.9484 8.8777 -0.7527 O.3 1 UNK -0.3871 31 H -5.9627 -2.1083 0.0815 H 1 UNK 0.0233 32 H1 -5.3795 -3.5957 0.7889 H 1 UNK 0.0233 33 H2 -5.3160 -3.3679 -0.9423 H 1 UNK 0.0233 34 H3 -4.3972 -0.4482 -0.8513 H 1 UNK 0.0233 35 H4 -3.6828 -1.6385 -1.9123 H 1 UNK 0.0233 36 H5 -2.6718 -0.7228 -0.8204 H 1 UNK 0.0233 37 H6 -2.0504 -4.7730 -1.4337 H 1 UNK 0.0235 38 H7 -2.6532 -3.2799 -2.1123 H 1 UNK 0.0235 39 H8 -3.7698 -4.4655 -1.4793 H 1 UNK 0.0235 40 H9 1.1867 -2.9933 1.8985 H 1 UNK 0.0235 41 H10 2.3851 -1.8688 1.3048 H 1 UNK 0.0235 42 H11 1.4167 -2.7889 0.1785 H 1 UNK 0.0235 43 H12 6.9047 5.1276 0.0450 H 1 UNK 0.0538 44 H13 7.7052 6.7089 0.2770 H 1 UNK 0.0538 45 H14 2.4176 0.2022 2.2129 H 1 UNK 0.0235 46 H15 1.4940 1.6407 1.8510 H 1 UNK 0.0235 47 H16 3.2182 1.6157 1.5693 H 1 UNK 0.0235 48 H17 4.7758 0.6999 0.7714 H 1 UNK 0.0268 49 H18 5.3534 -0.0951 -0.6998 H 1 UNK 0.0268 50 H19 4.4846 1.5986 -2.0846 H 1 UNK 0.0310 51 H20 5.2778 2.4328 -0.7442 H 1 UNK 0.0310 52 H21 -0.5347 -3.3796 -0.1203 H 1 UNK 0.0572 53 H22 -1.8288 -1.1453 1.2923 H 1 UNK 0.0572 54 H23 2.2579 4.2795 -0.1571 H 1 UNK 0.0617 55 H24 5.2986 4.2201 -0.4234 H 1 UNK 0.0620 56 H25 -1.1006 0.9153 -0.6125 H 1 UNK 0.0268 57 H26 -0.6440 1.2487 1.0186 H 1 UNK 0.0268 58 H27 0.6731 3.0168 0.3166 H 1 UNK 0.0271 59 H28 0.0926 2.7906 -1.2835 H 1 UNK 0.0271 60 H29 3.3520 -1.2051 0.3206 H 1 UNK 0.0271 61 H30 3.1179 -0.6998 -1.3325 H 1 UNK 0.0271 62 H31 2.8482 6.4811 1.4800 H 1 UNK 0.0338 63 H32 2.3431 6.1966 -0.1945 H 1 UNK 0.0338 64 H33 4.1384 8.5125 2.0060 H 1 UNK 0.0318 65 H34 4.2386 9.8253 0.8416 H 1 UNK 0.0318 66 H35 -3.7288 -1.8142 1.1045 H 1 UNK 0.0301 67 H36 -2.9110 -4.0580 0.8201 H 1 UNK 0.0343 68 H37 0.3971 -0.7001 2.0793 H 1 UNK 0.0343 69 H38 3.2474 8.3255 -0.8819 H 1 UNK 0.0597 70 H39 0.5980 -0.7443 -0.8792 H 1 UNK 0.0312 71 H40 1.9100 1.5315 -1.9095 H 1 UNK 0.0351 72 H41 6.3387 8.4552 1.2494 H 1 UNK 0.0644 73 H42 1.7472 8.5542 1.5367 H 1 UNK 0.2098 74 H43 5.2794 8.6538 -1.4184 H 1 UNK 0.2102 @BOND 1 7 8 1 2 10 9 2 3 11 12 1 4 14 13 1 5 15 7 1 6 18 1 1 7 18 2 1 8 19 3 1 9 9 19 1 10 19 18 1 11 20 4 1 12 20 10 1 13 21 5 2 14 8 22 1 15 22 11 2 16 12 23 2 17 23 16 1 18 23 21 1 19 16 24 1 20 24 17 1 21 24 29 1 22 13 25 1 23 25 20 1 24 26 14 1 25 22 26 1 26 27 17 1 27 21 27 1 28 27 30 1 29 28 6 1 30 28 15 1 31 28 25 1 32 28 26 1 33 1 31 1 34 1 32 1 35 1 33 1 36 2 34 1 37 2 35 1 38 2 36 1 39 3 37 1 40 3 38 1 41 3 39 1 42 4 40 1 43 4 41 1 44 4 42 1 45 5 43 1 46 5 44 1 47 6 45 1 48 6 46 1 49 6 47 1 50 7 48 1 51 7 49 1 52 8 50 1 53 8 51 1 54 9 52 1 55 10 53 1 56 11 54 1 57 12 55 1 58 13 56 1 59 13 57 1 60 14 58 1 61 14 59 1 62 15 60 1 63 15 61 1 64 16 62 1 65 16 63 1 66 17 64 1 67 17 65 1 68 18 66 1 69 19 67 1 70 20 68 1 71 24 69 1 72 25 70 1 73 26 71 1 74 27 72 1 75 29 73 1 76 30 74 1 @MOLECULE FDBD01413 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.4048 -1.3210 0.3325 O.3 1 UNK -0.3883 2 O1 5.4354 0.7676 -0.7622 O.3 1 UNK -0.8320 3 O2 5.9979 -1.6464 0.2291 O.2 1 UNK -0.2961 4 C -2.4191 0.7167 -0.2289 C.3 1 UNK -0.0298 5 C1 -3.0316 -0.6313 0.2086 C.3 1 UNK -0.0004 6 C2 -0.9912 0.9275 0.2931 C.3 1 UNK -0.0343 7 C3 -0.0825 -0.2273 -0.2359 C.3 1 UNK -0.0320 8 C4 1.4146 -0.0586 0.2253 C.3 1 UNK -0.0219 9 C5 -4.4780 -0.4870 -0.3592 C.3 1 UNK 0.0689 10 C6 -2.1612 -1.7530 -0.3812 C.3 1 UNK -0.0445 11 C7 -0.6893 -1.6260 0.0537 C.3 1 UNK -0.0488 12 C8 1.9025 1.3520 -0.2388 C.3 1 UNK -0.0325 13 C9 -3.4897 1.7348 0.1507 C.3 1 UNK -0.0468 14 C10 -0.4403 2.2961 -0.1303 C.3 1 UNK -0.0494 15 C11 -4.8236 0.9985 -0.0735 C.3 1 UNK -0.0235 16 C12 1.0142 2.4863 0.2872 C.3 1 UNK -0.0492 17 C13 -3.0981 -0.8092 1.7538 C.3 1 UNK -0.0567 18 C14 2.3171 -1.1093 -0.4840 C.3 1 UNK -0.0200 19 C15 1.5493 -0.2425 1.7587 C.3 1 UNK -0.0587 20 C16 3.3731 1.6248 0.0987 C.3 1 UNK -0.0431 21 C17 -4.6401 -0.7963 -1.8527 C.3 1 UNK -0.0356 22 C18 3.7868 -0.8755 -0.2793 C.2 1 UNK -0.0245 23 C19 4.2933 0.5224 -0.3786 C.2 1 UNK -0.1577 24 C20 4.6653 -1.8435 0.0133 C.2 1 UNK 0.1450 25 H -5.3369 -1.1582 1.2863 H 1 UNK 0.2102 26 H1 -2.2170 0.7988 -1.2764 H 1 UNK 0.0310 27 H2 -1.0029 0.9108 1.3629 H 1 UNK 0.0306 28 H3 -0.0529 -0.1558 -1.3031 H 1 UNK 0.0309 29 H4 -2.2119 -1.7051 -1.4489 H 1 UNK 0.0272 30 H5 -2.5347 -2.6880 -0.0190 H 1 UNK 0.0272 31 H6 -0.6288 -1.8113 1.1058 H 1 UNK 0.0268 32 H7 -0.1283 -2.3387 -0.5140 H 1 UNK 0.0268 33 H8 1.8184 1.3334 -1.3053 H 1 UNK 0.0309 34 H9 -3.4264 2.6005 -0.4750 H 1 UNK 0.0269 35 H10 -3.3816 2.0808 1.1574 H 1 UNK 0.0269 36 H11 -1.0325 3.0619 0.3255 H 1 UNK 0.0268 37 H12 -0.4855 2.3522 -1.1979 H 1 UNK 0.0268 38 H13 -5.4356 1.0719 0.8011 H 1 UNK 0.0293 39 H14 -5.3653 1.4288 -0.8898 H 1 UNK 0.0293 40 H15 1.3696 3.4165 -0.1044 H 1 UNK 0.0268 41 H16 1.0603 2.4808 1.3562 H 1 UNK 0.0268 42 H17 -3.7019 -0.0335 2.1765 H 1 UNK 0.0236 43 H18 -2.1105 -0.7549 2.1619 H 1 UNK 0.0236 44 H19 -3.5277 -1.7615 1.9850 H 1 UNK 0.0236 45 H20 2.1125 -1.0774 -1.5338 H 1 UNK 0.0319 46 H21 2.0878 -2.0617 -0.0535 H 1 UNK 0.0319 47 H22 0.9330 0.4747 2.2594 H 1 UNK 0.0235 48 H23 2.5697 -0.0990 2.0469 H 1 UNK 0.0235 49 H24 1.2381 -1.2301 2.0282 H 1 UNK 0.0235 50 H25 3.4699 1.7164 1.1604 H 1 UNK 0.0301 51 H26 3.6591 2.5258 -0.4026 H 1 UNK 0.0301 52 H27 -4.3984 -1.8230 -2.0326 H 1 UNK 0.0257 53 H28 -3.9831 -0.1705 -2.4199 H 1 UNK 0.0257 54 H29 -5.6519 -0.6111 -2.1475 H 1 UNK 0.0257 55 H30 4.3078 -2.8093 0.0804 H 1 UNK 0.1078 @BOND 1 1 9 1 2 2 23 0 3 3 24 2 4 4 5 1 5 4 6 1 6 4 13 1 7 5 9 1 8 5 10 1 9 5 17 1 10 6 7 1 11 6 14 1 12 7 8 1 13 7 11 1 14 8 12 1 15 8 18 1 16 8 19 1 17 9 15 1 18 9 21 1 19 10 11 1 20 12 16 1 21 12 20 1 22 13 15 1 23 14 16 1 24 18 22 1 25 20 23 1 26 22 23 2 27 22 24 0 28 1 25 1 29 4 26 1 30 6 27 1 31 7 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 21 54 1 58 24 55 1 @MOLECULE FDBD01414 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8422 -1.4760 -0.2983 S.O 1 UNK 0.0429 2 O 0.6385 -2.7560 0.4326 O.2 1 UNK -0.2558 3 O1 3.8450 -1.6025 -1.3301 O.2 1 UNK -0.2750 4 N 4.3254 -1.9701 0.8869 N.am 1 UNK -0.3286 5 C -0.2890 -0.2480 0.5013 C.3 1 UNK 0.0851 6 C1 -1.7323 -0.5155 0.2359 C.ar 1 UNK -0.0277 7 C2 0.1468 1.1871 0.2097 C.ar 1 UNK -0.0277 8 C3 2.3500 -0.7030 0.3249 C.3 1 UNK 0.1004 9 C4 -2.6751 -0.3180 1.2447 C.ar 1 UNK -0.0571 10 C5 0.6836 1.9358 1.2331 C.ar 1 UNK -0.0571 11 C6 -2.1390 -0.9634 -1.0207 C.ar 1 UNK -0.0571 12 C7 -0.0133 1.6803 -1.0659 C.ar 1 UNK -0.0571 13 C8 -4.0248 -0.5685 0.9969 C.ar 1 UNK -0.0615 14 C9 1.0811 3.2462 0.9671 C.ar 1 UNK -0.0615 15 C10 -3.4886 -1.2139 -1.2689 C.ar 1 UNK -0.0615 16 C11 0.3842 2.9906 -1.3321 C.ar 1 UNK -0.0615 17 C12 -4.4315 -1.0164 -0.2599 C.ar 1 UNK -0.0617 18 C13 0.9314 3.7735 -0.3155 C.ar 1 UNK -0.0617 19 C14 3.5655 -1.4622 -0.1416 C.2 1 UNK 0.2228 20 H 5.1420 -2.4831 0.6888 H 1 UNK 0.1450 21 H1 4.0525 -1.8205 1.8209 H 1 UNK 0.1450 22 H2 -0.1948 -0.3756 1.5595 H 1 UNK 0.0535 23 H3 2.3270 -0.6986 1.3946 H 1 UNK 0.0496 24 H4 2.4042 0.2986 -0.0476 H 1 UNK 0.0496 25 H5 -2.3741 0.0135 2.1745 H 1 UNK 0.0621 26 H6 0.7898 1.5354 2.1783 H 1 UNK 0.0621 27 H7 -1.4414 -1.1095 -1.7670 H 1 UNK 0.0621 28 H8 -0.4194 1.0921 -1.8103 H 1 UNK 0.0621 29 H9 -4.7223 -0.4225 1.7433 H 1 UNK 0.0618 30 H10 1.4859 3.8254 1.7192 H 1 UNK 0.0618 31 H11 -3.7895 -1.5453 -2.1988 H 1 UNK 0.0618 32 H12 0.2735 3.3808 -2.2811 H 1 UNK 0.0618 33 H13 -5.4300 -1.2017 -0.4434 H 1 UNK 0.0618 34 H14 1.2255 4.7429 -0.5124 H 1 UNK 0.0618 @BOND 1 1 2 2 2 1 5 1 3 1 8 1 4 3 19 2 5 4 19 am 6 5 6 1 7 5 7 1 8 6 9 ar 9 6 11 ar 10 7 10 ar 11 7 12 ar 12 8 19 1 13 9 13 ar 14 10 14 ar 15 11 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 17 ar 20 16 18 ar 21 4 20 1 22 4 21 1 23 5 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 18 34 1 @MOLECULE FDBD01415 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 Br 5.3545 -1.0526 -0.0325 Br 1 UNK -0.0412 2 O 2.3198 -1.6512 -0.0406 O.3 1 UNK -0.4362 3 N 0.6867 2.6994 0.0566 N.pl3 1 UNK -0.2835 4 N1 1.5107 0.5030 0.0076 N.ar 1 UNK -0.1778 5 N2 3.0123 2.3874 0.0483 N.ar 1 UNK -0.1983 6 N3 5.3495 2.0670 0.0360 N.pl3 1 UNK -0.3420 7 N4 -4.1619 -3.5158 -0.0683 N.1 1 UNK -0.1909 8 N5 -6.0239 1.6568 0.0472 N.1 1 UNK -0.1909 9 C 0.9930 -2.0330 -0.0462 C.ar 1 UNK 0.1363 10 C1 0.3364 -2.1952 -1.2568 C.ar 1 UNK -0.0066 11 C2 0.3411 -2.2472 1.1586 C.ar 1 UNK -0.0066 12 C3 -1.0041 -2.5808 -1.2625 C.ar 1 UNK -0.0379 13 C4 -0.9994 -2.6330 1.1529 C.ar 1 UNK -0.0379 14 C5 -1.6719 -2.7997 -0.0577 C.ar 1 UNK 0.0525 15 C6 1.0345 -1.9654 -2.5567 C.3 1 UNK -0.0362 16 C7 1.0442 -2.0735 2.4646 C.3 1 UNK -0.0362 17 C8 2.5887 -0.3082 -0.0122 C.ar 1 UNK 0.2409 18 C9 1.7882 1.8221 0.0371 C.ar 1 UNK 0.2243 19 C10 -0.7071 2.4828 0.0540 C.ar 1 UNK 0.0337 20 C11 3.8912 0.1472 -0.0034 C.ar 1 UNK 0.1192 21 C12 4.0441 1.5184 0.0274 C.ar 1 UNK 0.1391 22 C13 -1.5581 3.4221 -0.5286 C.ar 1 UNK -0.0393 23 C14 -1.2345 1.3297 0.6351 C.ar 1 UNK -0.0393 24 C15 -2.9365 3.2081 -0.5300 C.ar 1 UNK -0.0426 25 C16 -2.6128 1.1157 0.6336 C.ar 1 UNK -0.0426 26 C17 -3.4638 2.0550 0.0511 C.ar 1 UNK 0.0519 27 C18 -3.0453 -3.1947 -0.0635 C.1 1 UNK 0.0992 28 C19 -4.8758 1.8354 0.0489 C.1 1 UNK 0.0992 29 H 0.9391 3.6508 0.0758 H 1 UNK 0.1550 30 H1 5.4729 3.0435 0.0579 H 1 UNK 0.1437 31 H2 6.1336 1.4719 0.0201 H 1 UNK 0.1437 32 H3 -1.5018 -2.7041 -2.1581 H 1 UNK 0.0634 33 H4 -1.4935 -2.7951 2.0443 H 1 UNK 0.0634 34 H5 2.0483 -1.6778 -2.3711 H 1 UNK 0.0279 35 H6 0.5362 -1.1875 -3.0965 H 1 UNK 0.0279 36 H7 1.0192 -2.8663 -3.1339 H 1 UNK 0.0279 37 H8 2.0573 -1.7780 2.2877 H 1 UNK 0.0279 38 H9 1.0312 -2.9984 3.0024 H 1 UNK 0.0279 39 H10 0.5479 -1.3197 3.0394 H 1 UNK 0.0279 40 H11 -1.1679 4.2753 -0.9586 H 1 UNK 0.0636 41 H12 -0.6049 0.6348 1.0662 H 1 UNK 0.0636 42 H13 -3.5661 3.9030 -0.9610 H 1 UNK 0.0631 43 H14 -3.0030 0.2625 1.0634 H 1 UNK 0.0631 @BOND 1 1 20 1 2 2 9 1 3 2 17 1 4 3 18 1 5 3 19 1 6 4 17 ar 7 4 18 ar 8 5 18 ar 9 5 21 ar 10 6 21 1 11 7 27 3 12 8 28 3 13 9 10 ar 14 9 11 ar 15 10 12 ar 16 10 15 1 17 11 13 ar 18 11 16 1 19 12 14 ar 20 13 14 ar 21 14 27 1 22 17 20 ar 23 19 22 ar 24 19 23 ar 25 20 21 ar 26 22 24 ar 27 23 25 ar 28 24 26 ar 29 25 26 ar 30 26 28 1 31 3 29 1 32 6 30 1 33 6 31 1 34 12 32 1 35 13 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 25 43 1 @MOLECULE FDBD01416 137 139 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.3681 -0.2331 0.0643 C.ar 1 UNK 0.1276 2 C1 4.3451 0.6868 0.4523 C.ar 1 UNK -0.0007 3 C2 4.4085 1.9430 -0.1541 C.ar 1 UNK -0.0511 4 C3 3.5216 2.2749 -1.1814 C.ar 1 UNK -0.0409 5 C4 2.5982 1.3240 -1.6231 C.ar 1 UNK -0.0511 6 C5 2.4765 0.1008 -0.9601 C.ar 1 UNK -0.0007 7 O 3.2869 -1.4662 0.7068 O.3 1 UNK -0.4891 8 C6 3.4716 -2.5620 -0.1942 C.3 1 UNK 0.1126 9 C7 3.2995 -3.8782 0.5847 C.3 1 UNK 0.0783 10 O1 2.9040 -4.9152 -0.3161 O.3 1 UNK -0.3917 11 C8 3.5420 3.6666 -1.8157 C.3 1 UNK -0.0094 12 C9 3.5884 3.5230 -3.3487 C.3 1 UNK -0.0558 13 C10 4.7951 4.4566 -1.3848 C.3 1 UNK -0.0558 14 C11 2.2653 4.4578 -1.4434 C.3 1 UNK -0.0389 15 C12 1.8895 4.4504 0.0578 C.3 1 UNK -0.0369 16 C13 1.3196 3.0816 0.4771 C.3 1 UNK -0.0600 17 C14 3.0962 4.7992 0.9499 C.3 1 UNK -0.0600 18 C15 0.7977 5.5116 0.2822 C.3 1 UNK -0.0600 19 C16 1.3502 -0.8434 -1.3612 C.3 1 UNK 0.0045 20 C17 -0.3723 -1.0530 0.4993 C.ar 1 UNK 0.1270 21 C18 0.0997 -0.3721 -0.6277 C.ar 1 UNK -0.0008 22 C19 -0.5697 0.7634 -1.0905 C.ar 1 UNK -0.0511 23 C20 -1.6922 1.2500 -0.4155 C.ar 1 UNK -0.0410 24 C21 -2.1535 0.5743 0.7180 C.ar 1 UNK -0.0517 25 C22 -1.4943 -0.5683 1.1777 C.ar 1 UNK -0.0082 26 O2 0.2669 -2.2062 0.9534 O.3 1 UNK -0.4892 27 C23 0.3058 -3.2417 -0.0359 C.3 1 UNK 0.1126 28 C24 -1.1151 -3.7553 -0.3362 C.3 1 UNK 0.0783 29 O3 -1.0705 -4.6455 -1.4540 O.3 1 UNK -0.3917 30 C25 -2.4000 2.5081 -0.9259 C.3 1 UNK -0.0094 31 C26 -3.2581 2.1025 -2.1386 C.3 1 UNK -0.0558 32 C27 -1.3659 3.5498 -1.4000 C.3 1 UNK -0.0558 33 C28 -3.3513 3.0999 0.1427 C.3 1 UNK -0.0389 34 C29 -2.6805 3.9557 1.2425 C.3 1 UNK -0.0369 35 C30 -1.4368 3.2641 1.8320 C.3 1 UNK -0.0600 36 C31 -2.2887 5.3349 0.6801 C.3 1 UNK -0.0600 37 C32 -3.7006 4.1725 2.3751 C.3 1 UNK -0.0600 38 C33 -2.0101 -1.2817 2.4229 C.3 1 UNK -0.0362 39 C34 7.2231 -1.2119 0.7705 C.ar 1 UNK 0.1241 40 C35 8.4779 -1.3966 0.1799 C.ar 1 UNK -0.0194 41 C36 9.1779 -0.3110 -0.3523 C.ar 1 UNK -0.0546 42 C37 8.6251 0.9719 -0.3107 C.ar 1 UNK -0.0412 43 C38 7.3919 1.1615 0.3182 C.ar 1 UNK -0.0511 44 C39 6.6948 0.0788 0.8585 C.ar 1 UNK -0.0010 45 O4 6.4935 -2.2947 1.2667 O.3 1 UNK -0.4894 46 C40 7.1656 -3.5574 1.1834 C.3 1 UNK 0.1126 47 C41 6.2301 -4.6791 1.6690 C.3 1 UNK 0.0783 48 O5 5.9287 -5.5432 0.5706 O.3 1 UNK -0.3917 49 C42 9.3645 2.1469 -0.9559 C.3 1 UNK -0.0094 50 C43 9.2936 1.9611 -2.4831 C.3 1 UNK -0.0558 51 C44 10.8491 2.1360 -0.5394 C.3 1 UNK -0.0558 52 C45 8.6879 3.4984 -0.6194 C.3 1 UNK -0.0389 53 C46 9.0482 4.1053 0.7568 C.3 1 UNK -0.0369 54 C47 8.0224 5.2076 1.0789 C.3 1 UNK -0.0600 55 C48 10.4483 4.7459 0.7028 C.3 1 UNK -0.0600 56 C49 9.0095 3.0546 1.8834 C.3 1 UNK -0.0600 57 C50 5.3522 0.3241 1.5368 C.3 1 UNK 0.0045 58 H 5.1134 2.6292 0.1578 H 1 UNK 0.0624 59 H1 2.0039 1.5262 -2.4422 H 1 UNK 0.0624 60 H2 4.4541 -2.5194 -0.6158 H 1 UNK 0.0720 61 H3 2.7510 -2.5095 -0.9834 H 1 UNK 0.0720 62 H4 2.5483 -3.7526 1.3362 H 1 UNK 0.0591 63 H5 4.2267 -4.1425 1.0488 H 1 UNK 0.0591 64 H6 2.0635 -4.6751 -0.7365 H 1 UNK 0.2095 65 H7 4.4652 2.9777 -3.6295 H 1 UNK 0.0238 66 H8 3.6134 4.4941 -3.7973 H 1 UNK 0.0238 67 H9 2.7189 2.9974 -3.6842 H 1 UNK 0.0238 68 H10 5.6729 3.9031 -1.6456 H 1 UNK 0.0238 69 H11 4.7726 4.6115 -0.3263 H 1 UNK 0.0238 70 H12 4.8090 5.4031 -1.8836 H 1 UNK 0.0238 71 H13 1.4467 4.0383 -1.9900 H 1 UNK 0.0279 72 H14 2.4709 5.4787 -1.6892 H 1 UNK 0.0279 73 H15 2.0624 2.3257 0.3298 H 1 UNK 0.0235 74 H16 0.4588 2.8564 -0.1172 H 1 UNK 0.0235 75 H17 1.0418 3.1122 1.5100 H 1 UNK 0.0235 76 H18 3.8673 4.0712 0.8075 H 1 UNK 0.0235 77 H19 2.7925 4.8011 1.9759 H 1 UNK 0.0235 78 H20 3.4668 5.7676 0.6859 H 1 UNK 0.0235 79 H21 -0.0503 5.2859 -0.3301 H 1 UNK 0.0235 80 H22 1.1793 6.4766 0.0214 H 1 UNK 0.0235 81 H23 0.5050 5.5101 1.3114 H 1 UNK 0.0235 82 H24 1.5899 -1.8459 -1.0743 H 1 UNK 0.0364 83 H25 1.2005 -0.8350 -2.4206 H 1 UNK 0.0364 84 H26 -0.2325 1.2467 -1.9377 H 1 UNK 0.0624 85 H27 -2.9865 0.9218 1.2184 H 1 UNK 0.0624 86 H28 0.9038 -4.0519 0.3258 H 1 UNK 0.0720 87 H29 0.7274 -2.8447 -0.9357 H 1 UNK 0.0720 88 H30 -1.7535 -2.9274 -0.5641 H 1 UNK 0.0591 89 H31 -1.4967 -4.2732 0.5188 H 1 UNK 0.0591 90 H32 -0.7245 -4.1750 -2.2284 H 1 UNK 0.2095 91 H33 -2.6287 1.6882 -2.8983 H 1 UNK 0.0238 92 H34 -3.7617 2.9646 -2.5235 H 1 UNK 0.0238 93 H35 -3.9802 1.3729 -1.8366 H 1 UNK 0.0238 94 H36 -0.7267 3.1085 -2.1359 H 1 UNK 0.0238 95 H37 -0.7790 3.8747 -0.5664 H 1 UNK 0.0238 96 H38 -1.8747 4.3889 -1.8266 H 1 UNK 0.0238 97 H39 -3.8540 2.2857 0.6215 H 1 UNK 0.0279 98 H40 -4.0030 3.7645 -0.3851 H 1 UNK 0.0279 99 H41 -0.7161 3.1054 1.0572 H 1 UNK 0.0235 100 H42 -1.7190 2.3226 2.2549 H 1 UNK 0.0235 101 H43 -1.0113 3.8839 2.5934 H 1 UNK 0.0235 102 H44 -1.5787 5.2091 -0.1104 H 1 UNK 0.0235 103 H45 -1.8548 5.9273 1.4584 H 1 UNK 0.0235 104 H46 -3.1605 5.8265 0.3016 H 1 UNK 0.0235 105 H47 -3.9882 3.2257 2.7822 H 1 UNK 0.0235 106 H48 -4.5642 4.6709 1.9868 H 1 UNK 0.0235 107 H49 -3.2584 4.7716 3.1435 H 1 UNK 0.0235 108 H50 -1.3913 -2.1297 2.6302 H 1 UNK 0.0279 109 H51 -3.0161 -1.6063 2.2570 H 1 UNK 0.0279 110 H52 -1.9848 -0.6097 3.2552 H 1 UNK 0.0279 111 H53 8.8895 -2.3420 0.1371 H 1 UNK 0.0654 112 H54 10.1067 -0.4570 -0.7778 H 1 UNK 0.0622 113 H55 6.9924 2.1108 0.3841 H 1 UNK 0.0624 114 H56 8.0416 -3.5347 1.7974 H 1 UNK 0.0720 115 H57 7.4426 -3.7438 0.1668 H 1 UNK 0.0720 116 H58 5.3252 -4.2523 2.0482 H 1 UNK 0.0591 117 H59 6.7086 -5.2370 2.4466 H 1 UNK 0.0591 118 H60 5.4952 -5.0339 -0.1320 H 1 UNK 0.2095 119 H61 9.7540 1.0332 -2.7513 H 1 UNK 0.0238 120 H62 9.8076 2.7666 -2.9646 H 1 UNK 0.0238 121 H63 8.2699 1.9544 -2.7944 H 1 UNK 0.0238 122 H64 11.2820 1.1893 -0.7868 H 1 UNK 0.0238 123 H65 10.9248 2.2981 0.5155 H 1 UNK 0.0238 124 H66 11.3707 2.9131 -1.0580 H 1 UNK 0.0238 125 H67 7.6284 3.3512 -0.6464 H 1 UNK 0.0279 126 H68 9.0484 4.1941 -1.3480 H 1 UNK 0.0279 127 H69 8.0373 5.9459 0.3046 H 1 UNK 0.0235 128 H70 8.2723 5.6654 2.0131 H 1 UNK 0.0235 129 H71 7.0448 4.7774 1.1428 H 1 UNK 0.0235 130 H72 10.4767 5.4758 -0.0791 H 1 UNK 0.0235 131 H73 11.1797 3.9889 0.5108 H 1 UNK 0.0235 132 H74 10.6609 5.2179 1.6392 H 1 UNK 0.0235 133 H75 8.0376 2.6088 1.9221 H 1 UNK 0.0235 134 H76 9.2226 3.5273 2.8194 H 1 UNK 0.0235 135 H77 9.7414 2.2982 1.6910 H 1 UNK 0.0235 136 H78 5.4392 1.1284 2.2371 H 1 UNK 0.0364 137 H79 5.0345 -0.5497 2.0664 H 1 UNK 0.0364 @BOND 1 2 1 ar 2 1 6 ar 3 1 7 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 11 1 8 6 5 ar 9 6 19 1 10 7 8 1 11 8 9 1 12 9 10 1 13 11 12 1 14 11 13 1 15 11 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 15 18 1 20 21 20 ar 21 20 25 ar 22 20 26 1 23 19 21 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 23 30 1 28 25 24 ar 29 25 38 1 30 26 27 1 31 27 28 1 32 28 29 1 33 30 31 1 34 30 32 1 35 30 33 1 36 33 34 1 37 34 35 1 38 34 36 1 39 34 37 1 40 39 40 ar 41 44 39 ar 42 39 45 1 43 40 41 ar 44 42 41 ar 45 43 42 ar 46 42 49 1 47 44 43 ar 48 57 44 1 49 45 46 1 50 46 47 1 51 47 48 1 52 49 50 1 53 49 51 1 54 49 52 1 55 52 53 1 56 53 54 1 57 53 55 1 58 53 56 1 59 57 2 1 60 3 58 1 61 5 59 1 62 8 60 1 63 8 61 1 64 9 62 1 65 9 63 1 66 10 64 1 67 12 65 1 68 12 66 1 69 12 67 1 70 13 68 1 71 13 69 1 72 13 70 1 73 14 71 1 74 14 72 1 75 16 73 1 76 16 74 1 77 16 75 1 78 17 76 1 79 17 77 1 80 17 78 1 81 18 79 1 82 18 80 1 83 18 81 1 84 19 82 1 85 19 83 1 86 22 84 1 87 24 85 1 88 27 86 1 89 27 87 1 90 28 88 1 91 28 89 1 92 29 90 1 93 31 91 1 94 31 92 1 95 31 93 1 96 32 94 1 97 32 95 1 98 32 96 1 99 33 97 1 100 33 98 1 101 35 99 1 102 35 100 1 103 35 101 1 104 36 102 1 105 36 103 1 106 36 104 1 107 37 105 1 108 37 106 1 109 37 107 1 110 38 108 1 111 38 109 1 112 38 110 1 113 40 111 1 114 41 112 1 115 43 113 1 116 46 114 1 117 46 115 1 118 47 116 1 119 47 117 1 120 48 118 1 121 50 119 1 122 50 120 1 123 50 121 1 124 51 122 1 125 51 123 1 126 51 124 1 127 52 125 1 128 52 126 1 129 54 127 1 130 54 128 1 131 54 129 1 132 55 130 1 133 55 131 1 134 55 132 1 135 56 133 1 136 56 134 1 137 56 135 1 138 57 136 1 139 57 137 1 @MOLECULE FDBD01417 69 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.7693 -1.1083 -1.3513 C.ar 1 UNK 0.1960 2 N -4.9755 -2.2783 -0.7020 N.ar 1 UNK -0.2046 3 C1 -4.0179 -2.8542 0.0592 C.ar 1 UNK 0.1536 4 C2 -2.8050 -2.1788 0.1725 C.ar 1 UNK 0.1771 5 C3 -2.6320 -0.9676 -0.4766 C.ar 1 UNK 0.3379 6 N1 -3.6059 -0.4306 -1.2346 N.ar 1 UNK -0.1588 7 N2 -1.6632 -2.4539 0.8274 N.ar 1 UNK -0.2989 8 C4 -0.7754 -1.4554 0.6243 C.ar 1 UNK 0.2499 9 N3 -1.3925 -0.5516 -0.1677 N.ar 1 UNK -0.1333 10 S -6.0457 -0.4639 -2.3941 S.3 1 UNK -0.0855 11 C5 -7.4709 -1.0046 -1.4040 C.3 1 UNK 0.0093 12 C6 -7.4531 -0.2171 -0.0799 C.3 1 UNK 0.0522 13 C7 -7.9048 -1.1190 1.0851 C.3 1 UNK 0.3909 14 N4 -4.2159 -4.0330 0.6882 N.pl3 1 UNK -0.3264 15 C8 -5.5367 -4.6322 0.7355 C.3 1 UNK 0.0195 16 C9 -0.8480 0.6658 -0.5986 C.3 1 UNK 0.2980 17 O 0.4514 0.9065 -0.0491 O.3 1 UNK -0.3093 18 C10 0.6440 2.3208 -0.0852 C.3 1 UNK 0.1176 19 C11 -0.7000 2.8730 0.4255 C.3 1 UNK 0.1184 20 C12 -1.7124 1.8512 -0.1224 C.3 1 UNK 0.1728 21 O1 -2.4002 2.4064 -1.2457 O.3 1 UNK -0.3803 22 O2 -0.7455 2.8159 1.8548 O.3 1 UNK -0.3862 23 P 4.4335 2.8930 0.8311 P.3 1 UNK 0.2202 24 O3 3.0551 2.5093 0.1163 O.3 1 UNK -0.3245 25 C13 1.8258 2.7486 0.8048 C.3 1 UNK 0.0838 26 C14 -5.7637 -5.5199 -0.5027 C.3 1 UNK 0.0090 27 S1 -6.6360 -4.5385 -1.7612 S.3 1 UNK -0.1626 28 C15 -8.1442 -4.1621 -0.8191 C.3 1 UNK -0.0181 29 F -9.1452 -1.6175 0.8320 F 1 UNK -0.1707 30 F1 -7.9402 -0.3841 2.2286 F 1 UNK -0.1707 31 F2 -7.0255 -2.1452 1.2375 F 1 UNK -0.1707 32 O4 5.6349 2.6765 -0.2056 O.3 1 UNK -0.2482 33 P1 7.0588 3.0782 0.4097 P.3 1 UNK 0.3830 34 C16 8.3376 2.8187 -0.8704 C.3 1 UNK 0.3177 35 P2 9.9746 3.2732 -0.1943 P.3 1 UNK 0.3752 36 O5 10.2997 2.3520 1.0731 O.3 1 UNK -0.3216 37 O6 4.3661 4.4257 1.2872 O.3 1 UNK -0.4371 38 O7 4.6192 2.0246 2.0278 O.2 1 UNK -0.5170 39 O8 7.0673 4.6191 0.8401 O.3 1 UNK -0.3213 40 O9 7.3726 2.2265 1.5914 O.2 1 UNK -0.2545 41 Cl 8.3485 1.1190 -1.3534 Cl 1 UNK -0.0751 42 Cl1 7.9765 3.8333 -2.2709 Cl 1 UNK -0.0751 43 O10 9.9566 4.8097 0.2502 O.3 1 UNK -0.3216 44 O11 11.0151 3.0685 -1.2407 O.2 1 UNK -0.2550 45 H -1.4993 -3.2583 1.3708 H 1 UNK 0.1712 46 H1 0.1840 -1.3953 0.9999 H 1 UNK 0.1600 47 H2 -7.3981 -2.0533 -1.2044 H 1 UNK 0.0383 48 H3 -8.3830 -0.8235 -1.9334 H 1 UNK 0.0383 49 H4 -8.1170 0.6185 -0.1573 H 1 UNK 0.0360 50 H5 -6.4563 0.1228 0.1094 H 1 UNK 0.0360 51 H6 -3.4573 -4.4898 1.1184 H 1 UNK 0.1475 52 H7 -6.2753 -3.8582 0.7555 H 1 UNK 0.0470 53 H8 -5.6148 -5.2351 1.6160 H 1 UNK 0.0470 54 H9 -0.8043 0.5932 -1.6652 H 1 UNK 0.1445 55 H10 0.8939 2.6895 -1.0581 H 1 UNK 0.0648 56 H11 -0.8746 3.8861 0.1288 H 1 UNK 0.0649 57 H12 -2.4417 1.5704 0.6085 H 1 UNK 0.0716 58 H13 -1.7561 2.6683 -1.9221 H 1 UNK 0.2103 59 H14 -0.5893 1.9043 2.1471 H 1 UNK 0.2100 60 H15 1.8105 2.1834 1.7132 H 1 UNK 0.0591 61 H16 1.7418 3.7912 1.0304 H 1 UNK 0.0591 62 H17 -6.3548 -6.3704 -0.2341 H 1 UNK 0.0391 63 H18 -4.8253 -5.8605 -0.8877 H 1 UNK 0.0391 64 H19 -8.8017 -3.5695 -1.4203 H 1 UNK 0.0340 65 H20 -7.8856 -3.6205 0.0667 H 1 UNK 0.0340 66 H21 -8.6332 -5.0747 -0.5491 H 1 UNK 0.0340 67 H22 9.6213 2.4866 1.7532 H 1 UNK 0.2198 68 H23 6.8628 5.1713 0.0693 H 1 UNK 0.2199 69 H24 9.2787 4.9413 0.9314 H 1 UNK 0.2198 @BOND 1 1 2 ar 2 6 1 ar 3 1 10 1 4 3 2 ar 5 4 3 ar 6 3 14 1 7 5 4 ar 8 7 4 ar 9 5 6 ar 10 9 5 ar 11 8 7 ar 12 9 8 ar 13 10 11 1 14 11 12 1 15 12 13 1 16 13 29 1 17 13 30 1 18 13 31 1 19 14 15 1 20 15 26 1 21 16 9 1 22 17 16 1 23 20 16 1 24 18 17 1 25 18 19 1 26 25 18 1 27 19 20 1 28 19 22 1 29 20 21 1 30 24 23 1 31 23 32 1 32 23 37 1 33 23 38 2 34 24 25 1 35 26 27 1 36 27 28 1 37 32 33 1 38 33 34 1 39 33 39 1 40 33 40 2 41 34 35 1 42 34 41 1 43 34 42 1 44 35 36 1 45 35 43 1 46 35 44 2 47 7 45 1 48 8 46 1 49 11 47 1 50 11 48 1 51 12 49 1 52 12 50 1 53 14 51 1 54 15 52 1 55 15 53 1 56 16 54 1 57 18 55 1 58 19 56 1 59 20 57 1 60 21 58 1 61 22 59 1 62 25 60 1 63 25 61 1 64 26 62 1 65 26 63 1 66 28 64 1 67 28 65 1 68 28 66 1 69 36 67 1 70 39 68 1 71 43 69 1 @MOLECULE FDBD01418 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.5693 0.2796 -0.3970 Cl 1 UNK -0.0816 2 O 0.9071 -1.0700 0.1739 O.3 1 UNK -0.4905 3 O1 -6.8829 -1.5559 -0.9931 O.3 1 UNK -0.3828 4 O2 1.8436 2.6079 -1.2860 O.2 1 UNK -0.2701 5 N -3.2140 1.1702 0.6214 N.4 1 UNK 0.2354 6 N1 0.4212 1.5769 0.2277 N.am 1 UNK -0.3080 7 N2 5.4194 -2.4508 0.3122 N.pl3 1 UNK -0.3565 8 C -0.6580 2.5332 0.1224 C.3 1 UNK 0.0330 9 C1 -1.6244 2.1535 -1.0020 C.3 1 UNK 0.0061 10 C2 -1.4157 2.6582 1.4463 C.3 1 UNK 0.0061 11 C3 -2.4890 0.9430 -0.6359 C.3 1 UNK -0.0302 12 C4 -2.2868 1.4306 1.7307 C.3 1 UNK -0.0302 13 C5 -4.0740 0.0280 0.9302 C.3 1 UNK -0.0298 14 C6 -5.0585 -0.2166 -0.2088 C.3 1 UNK 0.0109 15 C7 1.5965 1.6995 -0.4972 C.2 1 UNK 0.2479 16 C8 2.5829 0.6356 -0.2997 C.ar 1 UNK 0.0800 17 C9 -5.9833 -1.3879 0.0939 C.3 1 UNK 0.0521 18 C10 2.2046 -0.6565 0.0091 C.ar 1 UNK 0.1377 19 C11 3.1339 -1.6675 0.2040 C.ar 1 UNK 0.0202 20 C12 2.4322 -2.9106 0.5908 C.3 1 UNK 0.0119 21 C13 1.0077 -2.5138 0.1999 C.3 1 UNK 0.0938 22 C14 3.9479 0.9003 -0.4256 C.ar 1 UNK -0.0259 23 C15 4.4889 -1.4168 0.0926 C.ar 1 UNK 0.0500 24 C16 4.8950 -0.1195 -0.2321 C.ar 1 UNK 0.0628 25 C17 -7.7635 -2.6506 -0.7776 C.3 1 UNK 0.0364 26 H -3.7992 1.9969 0.5011 H 1 UNK 0.2033 27 H1 0.3176 0.8103 0.8367 H 1 UNK 0.1493 28 H2 5.1052 -3.3557 0.5396 H 1 UNK 0.1424 29 H3 6.3841 -2.2688 0.2383 H 1 UNK 0.1424 30 H4 -0.2223 3.4823 -0.1105 H 1 UNK 0.0502 31 H5 -1.0581 1.9201 -1.8793 H 1 UNK 0.0335 32 H6 -2.2766 2.9849 -1.1701 H 1 UNK 0.0335 33 H7 -2.0430 3.5240 1.4042 H 1 UNK 0.0335 34 H8 -0.6941 2.7390 2.2322 H 1 UNK 0.0335 35 H9 -3.1959 0.7688 -1.4200 H 1 UNK 0.0815 36 H10 -1.8492 0.0946 -0.5101 H 1 UNK 0.0815 37 H11 -1.6550 0.5776 1.8653 H 1 UNK 0.0815 38 H12 -2.8596 1.6184 2.6148 H 1 UNK 0.0815 39 H13 -4.6177 0.2285 1.8297 H 1 UNK 0.0815 40 H14 -3.4646 -0.8424 1.0565 H 1 UNK 0.0815 41 H15 -4.5101 -0.4288 -1.1027 H 1 UNK 0.0339 42 H16 -5.6578 0.6617 -0.3286 H 1 UNK 0.0339 43 H17 -5.4046 -2.2787 0.2224 H 1 UNK 0.0561 44 H18 -6.5316 -1.1946 0.9922 H 1 UNK 0.0561 45 H19 2.5196 -3.1112 1.6382 H 1 UNK 0.0348 46 H20 2.8008 -3.8069 0.1372 H 1 UNK 0.0348 47 H21 0.7799 -2.9061 -0.7692 H 1 UNK 0.0700 48 H22 0.3152 -2.9101 0.9128 H 1 UNK 0.0700 49 H23 4.2642 1.8535 -0.6629 H 1 UNK 0.0641 50 H24 -8.4243 -2.7467 -1.6137 H 1 UNK 0.0523 51 H25 -8.3348 -2.4793 0.1107 H 1 UNK 0.0523 52 H26 -7.1943 -3.5499 -0.6677 H 1 UNK 0.0523 @BOND 1 1 24 1 2 2 18 1 3 2 21 1 4 3 17 1 5 3 25 1 6 4 15 2 7 5 11 1 8 5 12 1 9 5 13 1 10 6 8 1 11 6 15 am 12 7 23 1 13 8 9 1 14 8 10 1 15 9 11 1 16 10 12 1 17 13 14 1 18 14 17 1 19 15 16 1 20 16 18 ar 21 16 22 ar 22 18 19 ar 23 19 20 1 24 19 23 ar 25 20 21 1 26 22 24 ar 27 23 24 ar 28 5 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 17 43 1 46 17 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 22 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE FDBD01419 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.1848 -2.5656 -0.3934 S.O2 1 UNK 0.0563 2 O 3.0881 -2.5884 -1.3492 O.2 1 UNK -0.1532 3 O1 5.4000 -3.3187 -0.6639 O.2 1 UNK -0.1532 4 N -6.5720 -0.9547 -0.7950 N.4 1 UNK -0.1145 5 N1 -1.0158 0.0966 0.3859 N.3 1 UNK -0.2880 6 N2 -5.4120 -1.0290 -1.4761 N.4 1 UNK -0.1626 7 N3 3.0284 2.4404 -0.3213 N.3 1 UNK -0.2835 8 N4 1.0327 1.2590 0.0350 N.3 1 UNK -0.1990 9 N5 0.9978 3.5567 -0.6908 N.3 1 UNK -0.2225 10 N6 3.5896 -3.0141 1.1434 N.3 1 UNK -0.2035 11 C -5.1109 -0.3149 0.6590 C.3 1 UNK 0.0721 12 C1 -4.4744 -0.6355 -0.5961 C.3 1 UNK 0.1113 13 C2 -6.4501 -0.5298 0.4957 C.3 1 UNK 0.2143 14 C3 -2.4275 -0.0620 0.4252 C.3 1 UNK 0.0370 15 C4 -3.0807 -0.5121 -0.7432 C.3 1 UNK -0.0110 16 C5 -4.4981 0.1294 1.8238 C.3 1 UNK -0.0447 17 C6 -3.1049 0.2430 1.6476 C.3 1 UNK -0.0394 18 C7 -7.6038 -0.3842 1.4035 C.3 1 UNK 0.0236 19 C8 -0.3161 1.2732 0.0197 C.3 1 UNK 0.1303 20 C9 4.6234 -0.8967 -0.1025 C.3 1 UNK 0.1096 21 C10 -7.7980 -1.3189 -1.4682 C.3 1 UNK 0.1642 22 C11 5.9002 -0.5518 0.3411 C.3 1 UNK -0.0240 23 C12 3.9653 1.4638 -0.1052 C.3 1 UNK 0.0354 24 C13 -0.2507 -1.1505 0.4950 C.3 1 UNK 0.0071 25 C14 3.6696 0.0971 -0.3227 C.3 1 UNK -0.0138 26 C15 6.2229 0.7866 0.5650 C.3 1 UNK -0.0552 27 C16 5.2691 1.7802 0.3449 C.3 1 UNK -0.0401 28 C17 1.6166 2.4175 -0.3259 C.3 1 UNK 0.2212 29 C18 -1.0681 2.3745 -0.3338 C.3 1 UNK -0.0031 30 C19 6.9448 -1.5910 0.5862 C.3 1 UNK -0.0379 31 C20 -0.3502 3.4998 -0.6836 C.3 1 UNK 0.0345 32 H -5.2800 -1.3092 -2.4106 H 1 UNK 0.2366 33 H1 3.4131 3.3270 -0.5091 H 1 UNK 0.1550 34 H2 3.2899 -3.9888 1.1207 H 1 UNK 0.1442 35 H3 2.7970 -2.4203 1.3876 H 1 UNK 0.1442 36 H4 -2.5833 -0.7297 -1.6209 H 1 UNK 0.0659 37 H5 -4.9966 0.3471 2.7008 H 1 UNK 0.0627 38 H6 -2.5393 0.5655 2.4483 H 1 UNK 0.0636 39 H7 -8.5005 -0.6565 0.8871 H 1 UNK 0.0337 40 H8 -7.6748 0.6323 1.7298 H 1 UNK 0.0337 41 H9 -7.4729 -1.0229 2.2520 H 1 UNK 0.0337 42 H10 -7.5793 -1.6115 -2.4739 H 1 UNK 0.1016 43 H11 -8.4626 -0.4804 -1.4772 H 1 UNK 0.1016 44 H12 -8.2597 -2.1344 -0.9519 H 1 UNK 0.1016 45 H13 -0.9064 -1.9477 0.7768 H 1 UNK 0.0432 46 H14 0.5122 -1.0372 1.2366 H 1 UNK 0.0432 47 H15 0.2001 -1.3761 -0.4488 H 1 UNK 0.0432 48 H16 2.7284 -0.1700 -0.6512 H 1 UNK 0.0656 49 H17 7.1674 1.0417 0.8935 H 1 UNK 0.0621 50 H18 5.5195 2.7670 0.5139 H 1 UNK 0.0636 51 H19 -2.1000 2.3578 -0.3364 H 1 UNK 0.0667 52 H20 6.5429 -2.5587 0.3698 H 1 UNK 0.0278 53 H21 7.2520 -1.5533 1.6105 H 1 UNK 0.0278 54 H22 7.7878 -1.4054 -0.0461 H 1 UNK 0.0278 55 H23 -0.8743 4.3463 -0.9552 H 1 UNK 0.0832 @BOND 1 1 2 2 2 1 3 2 3 1 10 1 4 1 20 1 5 4 6 1 6 4 13 1 7 4 21 1 8 5 14 1 9 5 19 1 10 5 24 1 11 6 12 1 12 7 23 1 13 7 28 1 14 8 19 1 15 8 28 1 16 9 28 1 17 9 31 1 18 11 12 1 19 11 13 1 20 11 16 1 21 12 15 1 22 13 18 1 23 14 15 1 24 14 17 1 25 16 17 1 26 19 29 1 27 20 22 1 28 20 25 1 29 22 26 1 30 22 30 1 31 23 25 1 32 23 27 1 33 26 27 1 34 29 31 1 35 6 32 1 36 7 33 1 37 10 34 1 38 10 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 29 51 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 @MOLECULE FDBD01420 62 66 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3284 1.9670 2.4381 S.3 1 UNK -0.1303 2 S1 3.6136 3.3909 1.1051 S.3 1 UNK -0.0644 3 S2 5.4684 1.2803 -0.0774 S.2 1 UNK -0.0685 4 S3 -2.1903 -4.0696 -0.9088 S.2 1 UNK 0.0495 5 P 0.5926 -1.6992 -3.0939 P.3 1 UNK -0.0651 6 O -1.3460 2.8606 -2.0097 O.2 1 UNK -0.2731 7 O1 2.0544 2.4088 -1.9924 O.co2 1 UNK -0.5433 8 O2 1.9142 4.6725 -1.6929 O.co2 1 UNK -0.5433 9 O3 -4.0045 1.1775 -1.3697 O.2 1 UNK -0.2683 10 O4 -5.5248 0.1600 1.1414 O.2 1 UNK -0.3934 11 O5 1.2556 -0.8520 -1.8710 O.3 1 UNK -0.5839 12 O6 1.9376 -2.3636 -3.7269 O.3 1 UNK -0.5839 13 O7 -0.0719 -0.7685 -4.0777 O.2 1 UNK -0.6439 14 N -0.2251 3.1097 0.0479 N.am 1 UNK -0.2526 15 N1 -2.6493 1.2991 0.5431 N.am 1 UNK -0.2963 16 N2 -4.8463 -1.0015 0.7468 N.2 1 UNK -0.0760 17 N3 3.2957 0.7207 1.2069 N.ar 1 UNK -0.2324 18 N4 -1.9113 -1.5836 -1.3119 N.ar 1 UNK -0.2019 19 N5 -3.3307 -3.0907 -0.1727 N.ar 1 UNK -0.1854 20 N6 2.1248 -4.1383 1.7481 N.ar 1 UNK -0.2064 21 N7 -0.2631 -2.9281 -2.3829 N.pl3 1 UNK -0.3093 22 C -1.0081 3.1622 1.2673 C.3 1 UNK 0.1041 23 C1 -2.1995 2.6839 0.4077 C.3 1 UNK 0.1286 24 C2 -1.2526 2.9143 -0.8059 C.2 1 UNK 0.2439 25 C3 1.1271 3.2445 -0.0046 C.2 1 UNK 0.0704 26 C4 1.3023 2.7889 2.4931 C.3 1 UNK 0.0288 27 C5 1.8736 3.1418 1.1214 C.2 1 UNK 0.0252 28 C6 1.7677 3.4658 -1.3783 C.2 1 UNK 0.0867 29 C7 -3.5049 0.6987 -0.3644 C.2 1 UNK 0.2700 30 C8 -3.8280 -0.7305 -0.0127 C.2 1 UNK 0.2084 31 C9 4.0504 1.7120 0.7873 C.ar 1 UNK 0.1396 32 C10 -3.0073 -1.8412 -0.5061 C.ar 1 UNK 0.1969 33 C11 3.8727 -0.4735 0.8211 C.ar 1 UNK 0.0798 34 C12 5.0538 -0.3725 0.1163 C.ar 1 UNK 0.0042 35 C13 3.2706 -1.7359 1.1403 C.ar 1 UNK 0.0121 36 C14 -1.3622 -2.7405 -1.6107 C.ar 1 UNK 0.1811 37 C15 1.8881 -1.8374 1.2636 C.ar 1 UNK 0.0113 38 C16 4.0680 -2.8610 1.3272 C.ar 1 UNK 0.0113 39 C17 -6.6160 -0.2247 1.9631 C.3 1 UNK 0.1151 40 C18 1.3335 -3.0711 1.5734 C.ar 1 UNK 0.1716 41 C19 3.4582 -4.0687 1.6354 C.ar 1 UNK 0.1716 42 C20 1.5121 -5.4230 2.0740 C.3 1 UNK 0.1404 43 C21 -7.3644 1.0158 2.4018 C.3 1 UNK -0.0281 44 H -2.3305 0.7722 1.3112 H 1 UNK 0.1499 45 H1 0.0456 -3.8513 -2.5303 H 1 UNK 0.1520 46 H2 -1.1311 4.0153 1.9014 H 1 UNK 0.0644 47 H3 -3.1669 3.1256 0.5257 H 1 UNK 0.0622 48 H4 1.9912 2.1344 2.9850 H 1 UNK 0.0431 49 H5 1.1628 3.7129 3.0144 H 1 UNK 0.0431 50 H6 5.6040 -1.1696 -0.2400 H 1 UNK 0.0716 51 H7 1.2863 -1.0102 1.1271 H 1 UNK 0.0683 52 H8 5.0942 -2.7983 1.2382 H 1 UNK 0.0683 53 H9 -6.2510 -0.7463 2.8231 H 1 UNK 0.0720 54 H10 -7.2723 -0.8676 1.4146 H 1 UNK 0.0720 55 H11 0.3104 -3.1668 1.6694 H 1 UNK 0.1376 56 H12 4.0323 -4.9143 1.7780 H 1 UNK 0.1376 57 H13 0.4496 -5.3083 2.1266 H 1 UNK 0.0993 58 H14 1.8811 -5.7648 3.0184 H 1 UNK 0.0993 59 H15 1.7566 -6.1373 1.3158 H 1 UNK 0.0993 60 H16 -6.7044 1.6555 2.9497 H 1 UNK 0.0263 61 H17 -8.1872 0.7342 3.0252 H 1 UNK 0.0263 62 H18 -7.7306 1.5346 1.5406 H 1 UNK 0.0263 @BOND 1 1 22 1 2 1 26 1 3 2 27 1 4 2 31 1 5 3 31 ar 6 3 34 ar 7 4 19 ar 8 4 36 ar 9 5 11 1 10 5 12 1 11 5 13 2 12 5 21 1 13 6 24 2 14 7 28 ar 15 8 28 ar 16 9 29 2 17 10 16 1 18 10 39 1 19 14 22 1 20 14 24 am 21 14 25 1 22 15 23 1 23 15 29 am 24 16 30 2 25 17 31 ar 26 17 33 ar 27 18 32 ar 28 18 36 ar 29 19 32 ar 30 20 40 ar 31 20 41 ar 32 20 42 1 33 21 36 1 34 22 23 1 35 23 24 1 36 25 27 2 37 25 28 1 38 26 27 1 39 29 30 1 40 30 32 1 41 33 34 ar 42 33 35 1 43 35 37 ar 44 35 38 ar 45 37 40 ar 46 38 41 ar 47 39 43 1 48 15 44 1 49 21 45 1 50 22 46 1 51 23 47 1 52 26 48 1 53 26 49 1 54 34 50 1 55 37 51 1 56 38 52 1 57 39 53 1 58 39 54 1 59 40 55 1 60 41 56 1 61 42 57 1 62 42 58 1 63 42 59 1 64 43 60 1 65 43 61 1 66 43 62 1 @MOLECULE FDBD01421 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4628 -3.0843 -0.1971 O.3 1 UNK -0.4951 2 O1 3.3981 -1.7378 0.2396 O.2 1 UNK -0.2761 3 N 3.6582 0.5759 0.2900 N.am 1 UNK -0.3152 4 C 0.0274 1.5153 -0.3381 C.ar 1 UNK -0.0381 5 C1 1.4414 1.1295 -0.6442 C.3 1 UNK -0.0115 6 C2 -0.9849 0.5575 -0.1637 C.ar 1 UNK -0.0112 7 C3 -2.3022 0.9875 0.1238 C.ar 1 UNK -0.0174 8 C4 2.2991 0.9238 0.6076 C.3 1 UNK 0.0156 9 C5 -0.2550 2.8773 -0.2309 C.ar 1 UNK -0.0579 10 C6 -0.7183 -0.8174 -0.2679 C.ar 1 UNK -0.0120 11 C7 -2.5684 2.3625 0.2281 C.ar 1 UNK -0.0540 12 C8 -3.3144 0.0297 0.2982 C.ar 1 UNK -0.0506 13 C9 -1.5505 3.3002 0.0517 C.ar 1 UNK -0.0609 14 C10 -1.7363 -1.7551 -0.0915 C.ar 1 UNK 0.1207 15 C11 -3.0317 -1.3323 0.1912 C.ar 1 UNK -0.0194 16 C12 4.0950 -0.7322 0.1321 C.2 1 UNK 0.2099 17 C13 5.5557 -0.8123 -0.2220 C.3 1 UNK 0.0121 18 C14 -2.5503 -3.9880 -0.0067 C.3 1 UNK 0.0788 19 H 4.3124 1.3031 0.1789 H 1 UNK 0.1487 20 H1 1.8840 1.9037 -1.2354 H 1 UNK 0.0328 21 H2 1.4089 0.1940 -1.1626 H 1 UNK 0.0328 22 H3 2.3003 1.8303 1.1761 H 1 UNK 0.0465 23 H4 1.8761 0.1131 1.1633 H 1 UNK 0.0465 24 H5 0.4972 3.5717 -0.3612 H 1 UNK 0.0620 25 H6 0.2403 -1.1374 -0.4771 H 1 UNK 0.0660 26 H7 -3.5269 2.6826 0.4374 H 1 UNK 0.0624 27 H8 -4.2772 0.3365 0.5077 H 1 UNK 0.0625 28 H9 -1.7583 4.3080 0.1308 H 1 UNK 0.0618 29 H10 -3.7838 -2.0268 0.3218 H 1 UNK 0.0654 30 H11 5.8403 -1.8379 -0.3319 H 1 UNK 0.0322 31 H12 6.1365 -0.3624 0.5559 H 1 UNK 0.0322 32 H13 5.7287 -0.2936 -1.1417 H 1 UNK 0.0322 33 H14 -2.2016 -4.9937 -0.1158 H 1 UNK 0.0660 34 H15 -3.3085 -3.7923 -0.7359 H 1 UNK 0.0660 35 H16 -2.9564 -3.8557 0.9744 H 1 UNK 0.0660 @BOND 1 1 14 1 2 1 18 1 3 2 16 2 4 3 8 1 5 3 16 am 6 4 5 1 7 4 6 ar 8 4 9 ar 9 5 8 1 10 6 7 ar 11 6 10 ar 12 7 11 ar 13 7 12 ar 14 9 13 ar 15 10 14 ar 16 11 13 ar 17 12 15 ar 18 14 15 ar 19 16 17 1 20 3 19 1 21 5 20 1 22 5 21 1 23 8 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 15 29 1 31 17 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 @MOLECULE FDBD01422 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 8.4589 0.5614 0.9068 O.2 1 UNK -0.2688 2 O1 10.0292 -1.5800 0.3925 O.3 1 UNK -0.2949 3 N -6.5334 1.2299 0.0374 N.4 1 UNK 0.2315 4 N1 -0.7138 0.5486 0.0148 N.4 1 UNK 0.2272 5 N2 8.6679 -1.5781 0.0577 N.am 1 UNK -0.1940 6 C -4.4787 0.5482 0.5281 C.3 1 UNK 0.0145 7 C1 -3.0429 0.5511 0.8785 C.3 1 UNK -0.0042 8 C2 -5.2890 -0.6014 0.3113 C.3 1 UNK 0.0101 9 C3 -5.2719 1.6586 0.3526 C.3 1 UNK -0.0218 10 C4 -6.5732 -0.1458 0.0052 C.3 1 UNK -0.0191 11 C5 -2.1244 0.5750 -0.3565 C.3 1 UNK -0.0332 12 C6 -5.0524 -1.9900 0.3462 C.3 1 UNK -0.0447 13 C7 -4.9604 3.0977 0.4512 C.3 1 UNK -0.0214 14 C8 -7.6368 -1.0130 -0.2688 C.3 1 UNK -0.0094 15 C9 0.1343 0.5820 -1.1680 C.3 1 UNK -0.0308 16 C10 -6.1068 -2.8692 0.0742 C.3 1 UNK -0.0524 17 C11 -7.3783 -2.3860 -0.2282 C.3 1 UNK -0.0480 18 C12 1.5967 0.5625 -0.8103 C.3 1 UNK -0.0008 19 C13 2.2536 -0.6538 -0.6869 C.3 1 UNK -0.0449 20 C14 2.2668 1.7608 -0.6082 C.3 1 UNK -0.0449 21 C15 3.6082 -0.6721 -0.3546 C.3 1 UNK -0.0463 22 C16 3.6215 1.7426 -0.2761 C.3 1 UNK -0.0463 23 C17 4.2921 0.5260 -0.1492 C.3 1 UNK -0.0224 24 C18 5.7046 0.5068 0.1972 C.2 1 UNK -0.0759 25 C19 6.5467 -0.5289 -0.0173 C.2 1 UNK -0.0015 26 C20 7.9814 -0.4330 0.3705 C.2 1 UNK 0.2590 27 H 10.4247 -2.4270 0.1335 H 1 UNK 0.2414 28 H1 -6.7949 1.5962 -0.8779 H 1 UNK 0.2019 29 H2 -7.1860 1.5655 0.7459 H 1 UNK 0.2019 30 H3 -0.5223 -0.3050 0.5393 H 1 UNK 0.2013 31 H4 -0.5110 1.3696 0.5851 H 1 UNK 0.2013 32 H5 8.2331 -2.3487 -0.3739 H 1 UNK 0.1825 33 H6 -3.4396 0.5410 0.7832 H 1 UNK 0.0362 34 H7 -2.8284 -0.3300 1.4464 H 1 UNK 0.0322 35 H8 -2.8511 1.4425 1.4384 H 1 UNK 0.0322 36 H9 -4.4726 -1.2669 0.4998 H 1 UNK 0.0360 37 H10 -4.5580 2.4323 0.5439 H 1 UNK 0.0851 38 H11 -7.5745 -0.4296 -0.2434 H 1 UNK 0.0853 39 H12 -2.3385 -0.2797 -0.9636 H 1 UNK 0.0814 40 H13 -2.3100 1.4834 -0.8906 H 1 UNK 0.0814 41 H14 -4.6973 -2.2221 1.3285 H 1 UNK 0.0270 42 H15 -4.3706 -2.1524 -0.4623 H 1 UNK 0.0270 43 H16 -5.8396 3.6685 0.2366 H 1 UNK 0.0284 44 H17 -4.1936 3.3457 -0.2526 H 1 UNK 0.0284 45 H18 -4.6221 3.3224 1.4411 H 1 UNK 0.0284 46 H19 -7.9926 -0.7830 -1.2514 H 1 UNK 0.0320 47 H20 -8.3363 -0.8443 0.5231 H 1 UNK 0.0320 48 H21 -0.0753 1.4750 -1.7190 H 1 UNK 0.0816 49 H22 -0.0761 -0.2896 -1.7520 H 1 UNK 0.0816 50 H23 -6.2145 -3.4928 0.9370 H 1 UNK 0.0265 51 H24 -5.8027 -3.3283 -0.8432 H 1 UNK 0.0265 52 H25 -7.6279 -2.7710 -1.1948 H 1 UNK 0.0267 53 H26 -7.9581 -2.7094 0.6109 H 1 UNK 0.0267 54 H27 2.6458 0.5586 -0.5999 H 1 UNK 0.0352 55 H28 2.1568 -1.1565 -1.6265 H 1 UNK 0.0270 56 H29 1.7814 -1.1099 0.1580 H 1 UNK 0.0270 57 H30 1.7592 2.2716 0.1832 H 1 UNK 0.0270 58 H31 2.2507 2.2235 -1.5728 H 1 UNK 0.0270 59 H32 4.1136 -1.1844 -1.1464 H 1 UNK 0.0271 60 H33 3.6180 -1.1298 0.6125 H 1 UNK 0.0271 61 H34 3.7162 2.2469 0.6628 H 1 UNK 0.0271 62 H35 4.0893 2.1938 -1.1261 H 1 UNK 0.0271 63 H36 3.6696 1.0932 0.5108 H 1 UNK 0.0343 64 H37 6.0955 1.3517 0.6425 H 1 UNK 0.0576 65 H38 6.1920 -1.3941 -0.4539 H 1 UNK 0.0667 @BOND 1 1 26 2 2 2 5 1 3 3 9 1 4 3 10 1 5 4 11 1 6 4 15 1 7 5 26 am 8 6 7 1 9 6 8 1 10 6 9 1 11 7 11 1 12 8 10 1 13 8 12 1 14 9 13 1 15 10 14 1 16 12 16 1 17 14 17 1 18 15 18 1 19 16 17 1 20 18 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 23 24 1 27 24 25 2 28 25 26 1 29 2 27 1 30 3 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 13 43 1 46 13 44 1 47 13 45 1 48 14 46 1 49 14 47 1 50 15 48 1 51 15 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 17 53 1 56 18 54 1 57 19 55 1 58 19 56 1 59 20 57 1 60 20 58 1 61 21 59 1 62 21 60 1 63 22 61 1 64 22 62 1 65 23 63 1 66 24 64 1 67 25 65 1 @MOLECULE FDBD01423 60 64 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6539 -0.7935 -0.0443 O.2 1 UNK -0.2630 2 O1 -5.2901 -2.3943 0.0792 O.2 1 UNK -0.2753 3 O2 4.2415 4.7044 0.3809 O.2 1 UNK -0.2686 4 O3 4.2176 -5.1098 -0.4262 O.3 1 UNK -0.4951 5 N -0.2018 1.4032 -0.1468 N.am 1 UNK -0.2622 6 N1 -5.6743 -0.0783 0.0162 N.am 1 UNK -0.2714 7 N2 3.3615 0.3416 -0.0085 N.4 1 UNK -0.0641 8 N3 4.4199 1.1707 0.0724 N.4 1 UNK -0.1515 9 N4 6.0746 3.3533 0.2808 N.am 1 UNK -0.3240 10 C 1.3993 3.3431 0.2047 C.3 1 UNK -0.0026 11 C1 0.1326 2.8147 -0.4920 C.3 1 UNK 0.0245 12 C2 2.4574 2.3219 0.1260 C.3 1 UNK 0.0669 13 C3 2.1584 0.9858 0.0121 C.3 1 UNK 0.3054 14 C4 -6.6672 0.9607 -0.3063 C.3 1 UNK 0.0198 15 C5 -8.0527 0.6974 0.2592 C.3 1 UNK -0.0363 16 C6 -8.4842 -0.7032 -0.1155 C.3 1 UNK -0.0433 17 C7 -7.5097 -1.6904 0.4887 C.3 1 UNK 0.0245 18 C8 0.8300 0.4224 -0.0521 C.2 1 UNK 0.3183 19 C9 -1.5934 1.0267 -0.1047 C.3 1 UNK 0.0369 20 C10 -4.2785 0.2995 -0.0253 C.3 1 UNK 0.0364 21 C11 -6.0521 -1.4263 0.1524 C.2 1 UNK 0.2198 22 C12 3.8595 2.3819 0.1573 C.3 1 UNK 0.1678 23 C13 -1.9831 -0.0981 0.6158 C.3 1 UNK -0.0385 24 C14 -2.5362 1.7907 -0.7855 C.3 1 UNK -0.0385 25 C15 -3.3291 -0.4626 0.6557 C.3 1 UNK -0.0385 26 C16 -3.8821 1.4261 -0.7458 C.3 1 UNK -0.0385 27 C17 3.5777 -1.0325 -0.1138 C.3 1 UNK 0.2388 28 C18 4.6921 3.5452 0.2709 C.2 1 UNK 0.2635 29 C19 3.7155 -1.6105 -1.3692 C.3 1 UNK 0.0159 30 C20 3.6524 -1.8051 1.0382 C.3 1 UNK 0.0159 31 C21 3.9313 -2.9848 -1.4745 C.3 1 UNK -0.0137 32 C22 3.8679 -3.1792 0.9329 C.3 1 UNK -0.0137 33 C23 4.0073 -3.7690 -0.3235 C.3 1 UNK 0.1205 34 C24 4.2845 -5.8517 0.7907 C.3 1 UNK 0.0788 35 H 5.3770 0.9402 0.0697 H 1 UNK 0.2373 36 H1 6.6784 4.1271 0.3573 H 1 UNK 0.1453 37 H2 6.4459 2.4441 0.2113 H 1 UNK 0.1453 38 H3 1.1816 3.5544 1.2308 H 1 UNK 0.0331 39 H4 1.7281 4.2392 -0.2788 H 1 UNK 0.0331 40 H5 -0.6917 3.4353 -0.2086 H 1 UNK 0.0472 41 H6 0.3230 2.8406 -1.5446 H 1 UNK 0.0472 42 H7 -6.7471 1.0291 -1.3711 H 1 UNK 0.0469 43 H8 -6.3196 1.8673 0.1432 H 1 UNK 0.0469 44 H9 -8.7451 1.4057 -0.1456 H 1 UNK 0.0281 45 H10 -8.0308 0.7942 1.3246 H 1 UNK 0.0281 46 H11 -8.4868 -0.8061 -1.1805 H 1 UNK 0.0270 47 H12 -9.4701 -0.8917 0.2550 H 1 UNK 0.0270 48 H13 -7.7621 -2.6680 0.1344 H 1 UNK 0.0358 49 H14 -7.5985 -1.5930 1.5506 H 1 UNK 0.0358 50 H15 -1.2791 -0.6606 1.1188 H 1 UNK 0.0637 51 H16 -2.2409 2.6240 -1.3178 H 1 UNK 0.0637 52 H17 -3.6224 -1.2960 1.1890 H 1 UNK 0.0637 53 H18 -4.5845 1.9899 -1.2495 H 1 UNK 0.0637 54 H19 3.6586 -1.0271 -2.2186 H 1 UNK 0.0685 55 H20 3.5491 -1.3653 1.9660 H 1 UNK 0.0685 56 H21 4.0347 -3.4212 -2.4040 H 1 UNK 0.0656 57 H22 3.9242 -3.7595 1.7845 H 1 UNK 0.0656 58 H23 4.4521 -6.8851 0.5696 H 1 UNK 0.0660 59 H24 3.3629 -5.7460 1.3240 H 1 UNK 0.0660 60 H25 5.0886 -5.4804 1.3910 H 1 UNK 0.0660 @BOND 1 1 18 2 2 2 21 2 3 3 28 2 4 4 33 1 5 4 34 1 6 5 11 1 7 5 18 am 8 5 19 1 9 6 14 1 10 6 20 1 11 6 21 am 12 7 8 1 13 7 13 1 14 7 27 1 15 8 22 1 16 9 28 am 17 10 11 1 18 10 12 1 19 12 13 1 20 12 22 1 21 13 18 1 22 14 15 1 23 15 16 1 24 16 17 1 25 17 21 1 26 19 23 1 27 19 24 1 28 20 25 1 29 20 26 1 30 22 28 1 31 23 25 1 32 24 26 1 33 27 29 1 34 27 30 1 35 29 31 1 36 30 32 1 37 31 33 1 38 32 33 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 14 42 1 47 14 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 17 48 1 53 17 49 1 54 23 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 32 57 1 62 34 58 1 63 34 59 1 64 34 60 1 @MOLECULE FDBD01424 50 50 0 0 0 SMALL USER_CHARGES @ATOM 1 O 7.4356 -0.3500 -1.3229 O.3 1 UNK -0.3907 2 O1 6.7311 -3.8908 0.5329 O.co2 1 UNK -0.5494 3 O2 5.4664 -2.4087 1.6046 O.co2 1 UNK -0.5494 4 O3 3.3864 2.9419 1.5651 O.2 1 UNK -0.2761 5 N 3.7694 2.2546 -0.5593 N.am 1 UNK -0.3120 6 N1 3.4278 -0.6119 0.5865 N.pl3 1 UNK -0.1100 7 N2 1.9076 -0.1408 2.1605 N.pl3 1 UNK -0.2892 8 N3 1.4326 0.2802 0.0065 N.pl3 1 UNK -0.2892 9 C 5.1069 0.2453 -0.9838 C.3 1 UNK 0.0412 10 C1 6.2893 -0.6200 -0.5124 C.3 1 UNK 0.0710 11 C2 3.8642 -0.6443 -0.7986 C.3 1 UNK 0.1227 12 C3 4.9775 1.5515 -0.1703 C.3 1 UNK 0.0344 13 C4 5.8531 -2.0842 -0.7184 C.3 1 UNK 0.0282 14 C5 4.3649 -2.0623 -1.1223 C.3 1 UNK -0.0051 15 C6 6.1936 2.4894 -0.3272 C.3 1 UNK -0.0226 16 C7 6.5393 2.6908 -1.8161 C.3 1 UNK -0.0514 17 C8 7.4134 1.9588 0.4523 C.3 1 UNK -0.0514 18 C9 6.0260 -2.8475 0.5634 C.2 1 UNK 0.0474 19 C10 7.6207 3.7775 -1.9646 C.3 1 UNK -0.0650 20 C11 7.0770 1.8588 1.9521 C.3 1 UNK -0.0650 21 C12 3.0681 2.9067 0.3873 C.2 1 UNK 0.2102 22 C13 2.2596 -0.1590 0.9095 C.cat 1 UNK 0.3768 23 C14 1.8274 3.6165 -0.0691 C.3 1 UNK 0.0122 24 H 7.7122 0.5709 -1.1952 H 1 UNK 0.2098 25 H1 3.4684 2.2549 -1.4967 H 1 UNK 0.1490 26 H2 2.5268 -0.4711 2.8509 H 1 UNK 0.2546 27 H3 1.0218 0.2033 2.4177 H 1 UNK 0.2546 28 H4 1.6905 0.2703 -0.9436 H 1 UNK 0.2546 29 H5 0.5489 0.6224 0.2732 H 1 UNK 0.2546 30 H6 5.2376 0.5584 -1.9986 H 1 UNK 0.0379 31 H7 6.5419 -0.4187 0.5077 H 1 UNK 0.0604 32 H8 3.0458 -0.3280 -1.4110 H 1 UNK 0.0734 33 H9 4.9328 1.2683 0.8606 H 1 UNK 0.0506 34 H10 6.4437 -2.5590 -1.4739 H 1 UNK 0.0387 35 H11 4.2594 -2.2652 -2.1676 H 1 UNK 0.0307 36 H12 3.8035 -2.8076 -0.5986 H 1 UNK 0.0307 37 H13 5.9301 3.4398 0.0878 H 1 UNK 0.0319 38 H14 5.6599 2.9915 -2.3463 H 1 UNK 0.0266 39 H15 6.9091 1.7707 -2.2179 H 1 UNK 0.0266 40 H16 8.2380 2.6273 0.3179 H 1 UNK 0.0266 41 H17 7.6701 0.9874 0.0843 H 1 UNK 0.0266 42 H18 7.2562 4.7004 -1.5642 H 1 UNK 0.0230 43 H19 7.8568 3.9065 -3.0002 H 1 UNK 0.0230 44 H20 8.5002 3.4805 -1.4325 H 1 UNK 0.0230 45 H21 6.8195 2.8280 2.3253 H 1 UNK 0.0230 46 H22 7.9272 1.4861 2.4842 H 1 UNK 0.0230 47 H23 6.2507 1.1929 2.0887 H 1 UNK 0.0230 48 H24 1.3610 4.0933 0.7676 H 1 UNK 0.0322 49 H25 1.1498 2.9092 -0.4998 H 1 UNK 0.0322 50 H26 2.0866 4.3532 -0.8006 H 1 UNK 0.0322 @BOND 1 18 2 ar 2 18 3 ar 3 21 4 2 4 12 5 1 5 5 21 am 6 6 22 2 7 22 7 1 8 22 8 1 9 10 9 1 10 11 9 1 11 9 12 1 12 10 1 1 13 13 10 1 14 11 6 1 15 14 11 1 16 12 15 1 17 13 14 1 18 13 18 1 19 15 16 1 20 15 17 1 21 16 19 1 22 17 20 1 23 21 23 1 24 1 24 1 25 5 25 1 26 7 26 1 27 7 27 1 28 8 28 1 29 8 29 1 30 9 30 1 31 10 31 1 32 11 32 1 33 12 33 1 34 13 34 1 35 14 35 1 36 14 36 1 37 15 37 1 38 16 38 1 39 16 39 1 40 17 40 1 41 17 41 1 42 19 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 23 48 1 49 23 49 1 50 23 50 1 @MOLECULE FDBD01425 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.4272 -2.3178 2.9379 Cl 1 UNK -0.0816 2 Cl1 -6.4494 -3.9339 -1.1946 Cl 1 UNK -0.0797 3 O 3.1741 2.1538 0.0733 O.3 1 UNK -0.4880 4 O1 2.2602 -0.2777 1.0724 O.3 1 UNK -0.4914 5 O2 -5.5008 -1.3906 -2.4856 O.3 1 UNK -0.4936 6 N 5.8664 -0.0243 -0.2385 N.4 1 UNK 0.2428 7 N1 6.9437 -2.7069 -0.2030 N.4 1 UNK 0.2405 8 N2 -2.8012 0.0769 1.1756 N.pl3 1 UNK -0.3117 9 N3 -1.3104 3.7073 -0.3234 N.ar 1 UNK -0.2535 10 N4 -5.7400 2.0607 0.5366 N.1 1 UNK -0.1908 11 C 6.1009 -0.7349 1.0245 C.3 1 UNK 0.0094 12 C1 6.8117 -0.4795 -1.2653 C.3 1 UNK 0.0094 13 C2 5.9989 -2.2508 0.8240 C.3 1 UNK 0.0092 14 C3 6.7112 -1.9955 -1.4659 C.3 1 UNK 0.0092 15 C4 5.9646 1.4213 -0.0469 C.3 1 UNK -0.0283 16 C5 5.2262 2.1546 -1.1619 C.3 1 UNK 0.0217 17 C6 6.8436 -4.1523 -0.3952 C.3 1 UNK -0.0427 18 C7 3.7454 1.8001 -1.1787 C.3 1 UNK 0.0946 19 C8 1.8327 1.9190 0.2296 C.ar 1 UNK 0.1639 20 C9 1.3812 0.7037 0.7291 C.ar 1 UNK 0.1622 21 C10 -0.9064 1.4899 0.5296 C.ar 1 UNK 0.0265 22 C11 0.9169 2.9150 -0.1184 C.ar 1 UNK 0.0097 23 C12 -0.4553 2.7262 0.0216 C.ar 1 UNK 0.0765 24 C13 0.0144 0.4878 0.8795 C.ar 1 UNK -0.0053 25 C14 -2.2876 1.2993 0.6707 C.ar 1 UNK 0.0598 26 C15 -3.1713 2.3084 0.3161 C.ar 1 UNK 0.0915 27 C16 -2.6359 3.4832 -0.1719 C.ar 1 UNK 0.0474 28 C17 -3.6648 -0.8837 0.6286 C.ar 1 UNK 0.0535 29 C18 -4.1656 -0.6788 -0.6571 C.ar 1 UNK 0.0041 30 C19 1.7106 -1.4937 1.5769 C.3 1 UNK 0.0790 31 C20 -4.0248 -2.0259 1.3435 C.ar 1 UNK 0.0637 32 C21 -5.0265 -1.6163 -1.2276 C.ar 1 UNK 0.1402 33 C22 -4.5890 2.1718 0.4377 C.1 1 UNK 0.1026 34 C23 -4.8856 -2.9635 0.7729 C.ar 1 UNK -0.0197 35 C24 -5.3865 -2.7586 -0.5127 C.ar 1 UNK 0.0840 36 C25 -5.0743 -0.1941 -3.1332 C.3 1 UNK 0.0789 37 H 4.9204 -0.2361 -0.5557 H 1 UNK 0.2038 38 H1 7.8898 -2.4964 0.1147 H 1 UNK 0.2035 39 H2 -2.4919 -0.1387 2.0851 H 1 UNK 0.1522 40 H3 5.3694 -0.4260 1.7417 H 1 UNK 0.0868 41 H4 7.0855 -0.5007 1.3717 H 1 UNK 0.0868 42 H5 7.8069 -0.2315 -0.9602 H 1 UNK 0.0868 43 H6 6.5730 0.0047 -2.1892 H 1 UNK 0.0868 44 H7 6.2213 -2.7424 1.7480 H 1 UNK 0.0868 45 H8 5.0055 -2.4879 0.5049 H 1 UNK 0.0868 46 H9 5.7342 -2.2369 -1.8294 H 1 UNK 0.0868 47 H10 7.4571 -2.2975 -2.1711 H 1 UNK 0.0868 48 H11 6.9950 1.7095 -0.0570 H 1 UNK 0.0815 49 H12 5.5210 1.6788 0.8922 H 1 UNK 0.0815 50 H13 5.6591 1.8837 -2.1022 H 1 UNK 0.0350 51 H14 5.3173 3.2066 -0.9892 H 1 UNK 0.0350 52 H15 5.8578 -4.4002 -0.7294 H 1 UNK 0.0778 53 H16 7.0419 -4.6499 0.5311 H 1 UNK 0.0778 54 H17 7.5578 -4.4650 -1.1280 H 1 UNK 0.0778 55 H18 3.2557 2.3395 -1.9624 H 1 UNK 0.0698 56 H19 3.6254 0.7505 -1.3488 H 1 UNK 0.0698 57 H20 1.2662 3.8128 -0.4884 H 1 UNK 0.0677 58 H21 -0.3248 -0.4136 1.2502 H 1 UNK 0.0662 59 H22 -3.2875 4.2379 -0.4379 H 1 UNK 0.0843 60 H23 -3.8992 0.1663 -1.1861 H 1 UNK 0.0674 61 H24 2.5030 -2.1751 1.8064 H 1 UNK 0.0660 62 H25 1.0691 -1.9283 0.8390 H 1 UNK 0.0660 63 H26 1.1475 -1.2898 2.4636 H 1 UNK 0.0660 64 H27 -5.1518 -3.8087 1.3018 H 1 UNK 0.0648 65 H28 -5.5153 -0.1387 -4.1065 H 1 UNK 0.0660 66 H29 -4.0082 -0.1984 -3.2244 H 1 UNK 0.0660 67 H30 -5.3793 0.6528 -2.5547 H 1 UNK 0.0660 @BOND 1 1 31 1 2 2 35 1 3 3 18 1 4 3 19 1 5 4 20 1 6 4 30 1 7 5 32 1 8 5 36 1 9 6 11 1 10 6 12 1 11 6 15 1 12 7 13 1 13 7 14 1 14 7 17 1 15 8 25 1 16 8 28 1 17 9 23 ar 18 9 27 ar 19 10 33 3 20 11 13 1 21 12 14 1 22 15 16 1 23 16 18 1 24 19 20 ar 25 19 22 ar 26 20 24 ar 27 21 23 ar 28 21 24 ar 29 21 25 ar 30 22 23 ar 31 25 26 ar 32 26 27 ar 33 26 33 1 34 28 29 ar 35 28 31 ar 36 29 32 ar 37 31 34 ar 38 32 35 ar 39 34 35 ar 40 6 37 1 41 7 38 1 42 8 39 1 43 11 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 13 44 1 48 13 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 17 52 1 56 17 53 1 57 17 54 1 58 18 55 1 59 18 56 1 60 22 57 1 61 24 58 1 62 27 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 30 63 1 67 34 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE FDBD01426 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.9692 -0.0927 -0.0896 F 1 UNK -0.2055 2 O -6.0532 0.0999 -0.0263 O.3 1 UNK -0.4504 3 O1 -4.4790 1.7582 0.0225 O.2 1 UNK -0.2261 4 N 1.6558 -0.4436 0.0502 N.pl3 1 UNK -0.3249 5 N1 -0.3818 -1.6784 0.0069 N.ar 1 UNK -0.2161 6 N2 -3.8854 -0.5103 -0.0114 N.am 1 UNK -0.2480 7 N3 -2.4122 -2.8994 -0.0400 N.pl3 1 UNK -0.3416 8 C 2.4233 0.8028 0.0796 C.3 1 UNK 0.0357 9 C1 3.8946 0.5655 0.0356 C.ar 1 UNK -0.0302 10 C2 0.2817 -0.4768 0.0363 C.ar 1 UNK 0.1212 11 C3 -2.4895 -0.4939 0.0055 C.ar 1 UNK 0.0761 12 C4 -0.4243 0.7383 0.0506 C.ar 1 UNK -0.0200 13 C5 -1.7334 -1.6549 -0.0076 C.ar 1 UNK 0.1398 14 C6 4.6125 0.4081 1.2211 C.ar 1 UNK -0.0544 15 C7 4.5532 0.5007 -1.1923 C.ar 1 UNK -0.0544 16 C8 -1.8147 0.7216 0.0351 C.ar 1 UNK -0.0338 17 C9 5.9889 0.1860 1.1787 C.ar 1 UNK -0.0261 18 C10 5.9296 0.2787 -1.2346 C.ar 1 UNK -0.0261 19 C11 6.6476 0.1214 -0.0491 C.ar 1 UNK 0.1234 20 C12 -4.7663 0.5677 -0.0027 C.2 1 UNK 0.4046 21 C13 -7.0840 1.0943 -0.0201 C.3 1 UNK 0.0913 22 C14 -8.4325 0.4070 -0.0484 C.3 1 UNK -0.0305 23 H 2.1464 -1.2971 0.0399 H 1 UNK 0.1478 24 H1 -4.3019 -1.4021 -0.0322 H 1 UNK 0.1583 25 H2 -1.8994 -3.7397 -0.0499 H 1 UNK 0.1438 26 H3 -3.3963 -2.9231 -0.0526 H 1 UNK 0.1438 27 H4 2.1871 1.3306 0.9799 H 1 UNK 0.0511 28 H5 2.1582 1.3697 -0.7883 H 1 UNK 0.0511 29 H6 0.0850 1.6356 0.0724 H 1 UNK 0.0652 30 H7 4.1253 0.4560 2.1296 H 1 UNK 0.0622 31 H8 4.0221 0.6170 -2.0695 H 1 UNK 0.0622 32 H9 -2.3436 1.6077 0.0455 H 1 UNK 0.0638 33 H10 6.5200 0.0695 2.0559 H 1 UNK 0.0646 34 H11 6.4168 0.2308 -2.1431 H 1 UNK 0.0646 35 H12 -6.9828 1.7212 -0.8813 H 1 UNK 0.0695 36 H13 -7.0024 1.6938 0.8624 H 1 UNK 0.0695 37 H14 -8.5095 -0.1911 -0.9323 H 1 UNK 0.0262 38 H15 -9.2084 1.1438 -0.0476 H 1 UNK 0.0262 39 H16 -8.5327 -0.2175 0.8147 H 1 UNK 0.0262 @BOND 1 1 19 1 2 2 20 1 3 2 21 1 4 3 20 2 5 4 8 1 6 4 10 1 7 5 10 ar 8 5 13 ar 9 6 11 1 10 6 20 am 11 7 13 1 12 8 9 1 13 9 14 ar 14 9 15 ar 15 10 12 ar 16 11 13 ar 17 11 16 ar 18 12 16 ar 19 14 17 ar 20 15 18 ar 21 17 19 ar 22 18 19 ar 23 21 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 12 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 18 34 1 36 21 35 1 37 21 36 1 38 22 37 1 39 22 38 1 40 22 39 1 @MOLECULE FDBD01427 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9592 0.2904 1.1166 C.3 1 UNK -0.0533 2 C1 0.7312 8.4435 0.1701 C.ar 1 UNK -0.0437 3 C2 3.0814 7.8708 0.2616 C.ar 1 UNK -0.0437 4 C3 0.4042 7.0874 0.0934 C.ar 1 UNK -0.0513 5 C4 2.7529 6.5150 0.1852 C.ar 1 UNK -0.0513 6 C5 6.3794 -2.0161 0.1292 C.ar 1 UNK -0.0237 7 C6 6.8124 -0.8453 0.7552 C.ar 1 UNK -0.0234 8 C7 4.3522 -0.8849 -0.5457 C.ar 1 UNK -0.0176 9 C8 2.4075 10.2319 0.3325 C.1 1 UNK 0.0992 10 C9 -0.2231 4.1823 -0.0798 C.ar 1 UNK 0.0033 11 C10 4.2993 2.4069 -1.1596 C.3 1 UNK 0.2108 12 C11 7.7973 2.8607 -1.1688 C.ar 1 UNK 0.1651 13 C12 6.0415 3.9304 -0.3642 C.ar 1 UNK 0.2726 14 C13 2.3819 1.1818 -0.0678 C.3 1 UNK 0.0441 15 C14 2.0699 8.8346 0.2540 C.ar 1 UNK 0.0518 16 C15 1.4146 6.1217 0.1005 C.ar 1 UNK 0.0009 17 C16 5.1455 -2.0341 -0.5243 C.ar 1 UNK 0.1239 18 C17 4.7770 0.2904 0.0815 C.ar 1 UNK 0.0286 19 C18 6.0185 0.3042 0.7288 C.ar 1 UNK 0.1297 20 C19 1.0770 4.6825 0.0184 C.ar 1 UNK 0.0784 21 C20 1.5186 2.4427 -0.0579 C.ar 1 UNK 0.0851 22 C21 3.8857 1.5403 0.0493 C.3 1 UNK 0.1630 23 F 4.7262 -3.1434 -1.1253 F 1 UNK -0.2055 24 F1 6.4620 1.4085 1.3232 F 1 UNK -0.2051 25 N 2.6791 11.3557 0.3957 N.1 1 UNK -0.1909 26 N1 7.3814 3.9244 -0.4594 N.ar 1 UNK -0.2928 27 N2 6.6933 2.1784 -1.5308 N.ar 1 UNK 0.0139 28 N3 2.0078 3.6994 0.0302 N.ar 1 UNK -0.2437 29 N4 5.6446 2.8319 -1.0330 N.ar 1 UNK -0.0682 30 O 4.0641 2.2983 1.2516 O.3 1 UNK -0.3768 31 S -0.2240 2.5136 -0.1566 S.2 1 UNK -0.0795 32 H 0.9208 0.0480 1.0278 H 1 UNK 0.0237 33 H1 2.1259 0.8143 2.0346 H 1 UNK 0.0237 34 H2 2.5375 -0.6099 1.1096 H 1 UNK 0.0237 35 H3 -0.0155 9.1558 0.1648 H 1 UNK 0.0631 36 H4 4.0701 8.1601 0.3236 H 1 UNK 0.0631 37 H5 -0.5846 6.7984 0.0314 H 1 UNK 0.0624 38 H6 3.4998 5.8028 0.1913 H 1 UNK 0.0624 39 H7 6.9681 -2.8634 0.1494 H 1 UNK 0.0647 40 H8 7.7234 -0.8290 1.2398 H 1 UNK 0.0647 41 H9 3.4413 -0.9034 -1.0304 H 1 UNK 0.0651 42 H10 -1.0729 4.7675 -0.1020 H 1 UNK 0.0715 43 H11 3.6628 3.2655 -1.2106 H 1 UNK 0.1089 44 H12 4.2053 1.8222 -2.0507 H 1 UNK 0.1089 45 H13 8.7741 2.6143 -1.3929 H 1 UNK 0.1090 46 H14 5.4474 4.6243 0.1159 H 1 UNK 0.1623 47 H15 2.2397 0.6621 -0.9922 H 1 UNK 0.0400 48 H16 7.9753 4.6034 -0.0652 H 1 UNK 0.1720 49 H17 3.4984 3.0858 1.2243 H 1 UNK 0.2109 @BOND 1 4 2 ar 2 5 3 ar 3 7 6 ar 4 14 1 1 5 2 15 ar 6 3 15 ar 7 15 9 1 8 16 4 ar 9 16 5 ar 10 17 6 ar 11 8 17 ar 12 18 8 ar 13 19 7 ar 14 18 19 ar 15 20 10 ar 16 20 16 1 17 14 21 1 18 11 22 1 19 22 14 1 20 22 18 1 21 22 30 1 22 17 23 1 23 19 24 1 24 9 25 3 25 26 12 ar 26 13 26 ar 27 12 27 ar 28 28 20 ar 29 21 28 ar 30 29 11 1 31 29 13 ar 32 29 27 ar 33 10 31 ar 34 31 21 ar 35 1 32 1 36 1 33 1 37 1 34 1 38 2 35 1 39 3 36 1 40 4 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 8 41 1 45 10 42 1 46 11 43 1 47 11 44 1 48 12 45 1 49 13 46 1 50 14 47 1 51 26 48 1 52 30 49 1 @MOLECULE FDBD01428 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4020 0.0000 -0.0002 N.pl3 1 UNK -0.3579 2 N1 -1.8029 0.0001 -0.0001 N.ar 1 UNK -0.2631 3 C 0.9924 -0.0001 0.0002 C.ar 1 UNK 0.0274 4 C1 0.2944 1.2026 0.0002 C.ar 1 UNK -0.0229 5 C2 0.2944 -1.2026 0.0001 C.ar 1 UNK -0.0229 6 C3 -1.0901 1.1488 -0.0001 C.ar 1 UNK 0.0293 7 C4 -1.0902 -1.1488 0.0000 C.ar 1 UNK 0.0293 8 H 2.8942 0.8526 -0.0001 H 1 UNK 0.1423 9 H1 2.8943 -0.8526 -0.0006 H 1 UNK 0.1423 10 H2 0.7919 2.1068 0.0004 H 1 UNK 0.0651 11 H3 0.7919 -2.1068 0.0001 H 1 UNK 0.0651 12 H4 -1.6093 2.0407 -0.0003 H 1 UNK 0.0830 13 H5 -1.6094 -2.0407 0.0000 H 1 UNK 0.0830 @BOND 1 1 3 1 2 2 6 ar 3 2 7 ar 4 3 4 ar 5 3 5 ar 6 4 6 ar 7 5 7 ar 8 1 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBD01429 145 152 0 0 0 SMALL USER_CHARGES @ATOM 1 C 16.3274 -6.3066 1.1455 C.3 1 UNK 0.0994 2 C1 17.3336 -5.1979 0.7751 C.3 1 UNK -0.0258 3 N 14.9423 -5.9116 0.9395 N.am 1 UNK -0.3025 4 C2 16.6484 -7.5997 0.4516 C.2 1 UNK 0.2340 5 C3 18.7587 -5.5917 1.2076 C.3 1 UNK -0.0461 6 C4 19.7637 -4.6552 0.5124 C.3 1 UNK -0.0126 7 C5 21.1692 -4.8682 1.1031 C.3 1 UNK -0.0354 8 N1 22.1714 -4.2798 0.2029 N.4 1 UNK 0.2185 9 N2 17.4201 -8.4623 1.1411 N.am 1 UNK -0.3022 10 O 16.2108 -7.8239 -0.6658 O.2 1 UNK -0.2738 11 C6 14.5495 -5.4063 -0.2483 C.2 1 UNK 0.2343 12 C7 13.1065 -5.0097 -0.3668 C.3 1 UNK 0.1034 13 O1 15.2884 -5.2489 -1.2068 O.2 1 UNK -0.2738 14 N3 12.2644 -6.1909 -0.3573 N.am 1 UNK -0.3019 15 C8 12.7047 -4.0722 0.7884 C.3 1 UNK 0.0013 16 C9 17.7422 -9.7484 0.5482 C.3 1 UNK 0.1034 17 C10 19.0208 -10.3191 1.1917 C.3 1 UNK -0.0007 18 C11 16.5833 -10.6958 0.7025 C.2 1 UNK 0.2343 19 O2 16.7596 -11.8340 1.1077 O.2 1 UNK -0.2738 20 N4 15.3743 -10.2045 0.3700 N.am 1 UNK -0.3021 21 C12 20.1869 -9.3592 0.9869 C.ar 1 UNK -0.0449 22 C13 20.7157 -8.6675 2.0790 C.ar 1 UNK -0.0550 23 C14 21.8251 -7.8368 1.9052 C.ar 1 UNK -0.0197 24 C15 22.3977 -7.6789 0.6401 C.ar 1 UNK 0.1210 25 C16 21.8309 -8.3334 -0.4591 C.ar 1 UNK -0.0197 26 C17 20.7292 -9.1750 -0.2872 C.ar 1 UNK -0.0550 27 O3 23.5263 -6.8710 0.4941 O.3 1 UNK -0.4874 28 C18 24.0041 -6.7286 -0.8489 C.3 1 UNK 0.1146 29 C19 25.2410 -5.8384 -0.8416 C.ar 1 UNK -0.0104 30 C20 25.1015 -4.4487 -0.8806 C.ar 1 UNK -0.0554 31 C21 26.2360 -3.6330 -0.8793 C.ar 1 UNK -0.0614 32 C22 27.5092 -4.2073 -0.8380 C.ar 1 UNK -0.0617 33 C23 27.6482 -5.5971 -0.7951 C.ar 1 UNK -0.0614 34 C24 26.5138 -6.4130 -0.7970 C.ar 1 UNK -0.0554 35 C25 14.2082 -11.0629 0.4610 C.3 1 UNK 0.1036 36 C26 13.0060 -10.2736 0.9033 C.2 1 UNK 0.2369 37 C27 13.9441 -11.6969 -0.9184 C.3 1 UNK -0.0007 38 C28 15.0868 -12.6470 -1.2536 C.ar 1 UNK -0.0451 39 C29 16.1339 -12.2155 -2.0716 C.ar 1 UNK -0.0585 40 C30 17.2061 -13.0704 -2.3388 C.ar 1 UNK -0.0615 41 C31 17.2195 -14.3613 -1.8044 C.ar 1 UNK -0.0617 42 C32 16.1579 -14.8014 -1.0095 C.ar 1 UNK -0.0615 43 C33 15.0883 -13.9450 -0.7368 C.ar 1 UNK -0.0585 44 N5 11.8648 -10.9477 1.1678 N.am 1 UNK -0.2847 45 O4 13.1011 -9.0609 1.0103 O.2 1 UNK -0.2735 46 C34 11.0148 -6.1026 -0.8550 C.2 1 UNK 0.2385 47 O5 10.5515 -5.0785 -1.3319 O.2 1 UNK -0.2734 48 C35 10.1792 -7.3517 -0.7995 C.3 1 UNK 0.1250 49 C36 8.7027 -7.0182 -0.6016 C.ar 1 UNK -0.0184 50 N6 10.6351 -8.1965 0.2897 N.am 1 UNK -0.2988 51 C37 8.2705 -6.4102 0.5802 C.ar 1 UNK -0.0563 52 C38 6.9159 -6.1201 0.7604 C.ar 1 UNK -0.0614 53 C39 5.9943 -6.4367 -0.2412 C.ar 1 UNK -0.0617 54 C40 6.4276 -7.0400 -1.4247 C.ar 1 UNK -0.0614 55 C41 7.7827 -7.3282 -1.6061 C.ar 1 UNK -0.0563 56 C42 10.1341 -9.4399 0.4169 C.2 1 UNK 0.2345 57 O6 9.2970 -9.9119 -0.3365 O.2 1 UNK -0.2737 58 C43 10.6677 -10.2393 1.5743 C.3 1 UNK 0.1058 59 C44 11.8142 -12.3910 1.0502 C.3 1 UNK 0.0527 60 C45 9.7287 -11.4195 1.8953 C.3 1 UNK 0.0131 61 C46 10.2999 -12.6493 1.1532 C.3 1 UNK 0.1224 62 O7 9.7820 -12.7053 -0.1859 O.3 1 UNK -0.4454 63 C47 8.4731 -12.9836 -0.2502 C.2 1 UNK 0.4008 64 O8 7.9358 -13.0114 -1.3458 O.2 1 UNK -0.2265 65 N7 7.8101 -13.2208 0.9023 N.am 1 UNK -0.2760 66 C48 6.3862 -13.4978 0.8528 C.3 1 UNK 0.0547 67 C49 5.6143 -12.1801 0.6511 C.3 1 UNK -0.0194 68 N8 4.1824 -12.4702 0.4903 N.4 1 UNK 0.2196 69 C50 13.5386 -2.7980 0.7252 C.3 1 UNK -0.0201 70 C51 13.2204 -1.6434 0.0167 C.3 1 UNK 0.0029 71 C52 14.7605 -2.5806 1.3682 C.3 1 UNK 0.0060 72 C53 14.2528 -0.7424 0.2377 C.3 1 UNK 0.0467 73 N9 15.1548 -1.3297 1.0457 N.4 1 UNK -0.3604 74 C54 14.2450 0.5294 -0.3362 C.3 1 UNK -0.0378 75 C55 13.1489 0.8555 -1.1433 C.3 1 UNK -0.0598 76 C56 12.1082 -0.0569 -1.3646 C.3 1 UNK -0.0611 77 C57 12.1232 -1.3314 -0.7863 C.3 1 UNK -0.0523 78 H 16.4346 -6.4682 2.1978 H 1 UNK 0.0594 79 H1 17.0545 -4.2906 1.2688 H 1 UNK 0.0288 80 H2 17.3208 -5.0612 -0.2861 H 1 UNK 0.0288 81 H3 14.2894 -6.0134 1.6693 H 1 UNK 0.1495 82 H4 18.9542 -6.6044 0.9228 H 1 UNK 0.0268 83 H5 18.8540 -5.5039 2.2697 H 1 UNK 0.0268 84 H6 19.4652 -3.6388 0.6633 H 1 UNK 0.0317 85 H7 19.7838 -4.8732 -0.5350 H 1 UNK 0.0317 86 H8 21.3566 -5.9163 1.2097 H 1 UNK 0.0813 87 H9 21.2292 -4.3968 2.0618 H 1 UNK 0.0813 88 H10 22.1136 -4.7297 -0.7107 H 1 UNK 0.1994 89 H11 23.1033 -4.4208 0.5930 H 1 UNK 0.1994 90 H12 21.9927 -3.2807 0.1018 H 1 UNK 0.1994 91 H13 17.7606 -8.2244 2.0337 H 1 UNK 0.1495 92 H14 12.9735 -4.4889 -1.2920 H 1 UNK 0.0598 93 H15 12.5997 -7.0421 0.0063 H 1 UNK 0.1495 94 H16 12.8764 -4.5644 1.7228 H 1 UNK 0.0337 95 H17 11.6678 -3.8234 0.7004 H 1 UNK 0.0337 96 H18 17.9250 -9.6195 -0.4982 H 1 UNK 0.0598 97 H19 19.2542 -11.2603 0.7395 H 1 UNK 0.0336 98 H20 18.8556 -10.4488 2.2409 H 1 UNK 0.0336 99 H21 15.2826 -9.2719 0.0681 H 1 UNK 0.1495 100 H22 20.2876 -8.7700 3.0124 H 1 UNK 0.0621 101 H23 22.2240 -7.3370 2.7152 H 1 UNK 0.0654 102 H24 22.2285 -8.1938 -1.4011 H 1 UNK 0.0654 103 H25 20.3169 -9.6596 -1.0997 H 1 UNK 0.0621 104 H26 23.2438 -6.2820 -1.4551 H 1 UNK 0.0748 105 H27 24.2517 -7.6895 -1.2492 H 1 UNK 0.0748 106 H28 24.1610 -4.0249 -0.9104 H 1 UNK 0.0621 107 H29 26.1336 -2.6065 -0.9088 H 1 UNK 0.0618 108 H30 28.3471 -3.6049 -0.8392 H 1 UNK 0.0618 109 H31 28.5886 -6.0209 -0.7620 H 1 UNK 0.0618 110 H32 26.6161 -7.4394 -0.7655 H 1 UNK 0.0621 111 H33 14.3897 -11.8305 1.1841 H 1 UNK 0.0598 112 H34 13.8863 -10.9289 -1.6612 H 1 UNK 0.0336 113 H35 13.0198 -12.2356 -0.8981 H 1 UNK 0.0336 114 H36 16.1154 -11.2670 -2.4778 H 1 UNK 0.0620 115 H37 17.9879 -12.7486 -2.9306 H 1 UNK 0.0618 116 H38 18.0145 -14.9906 -1.9970 H 1 UNK 0.0618 117 H39 16.1640 -15.7587 -0.6240 H 1 UNK 0.0618 118 H40 14.3008 -14.2706 -0.1547 H 1 UNK 0.0620 119 H41 10.2869 -7.8678 -1.7306 H 1 UNK 0.0646 120 H42 11.3048 -7.8632 0.9298 H 1 UNK 0.1498 121 H43 8.9516 -6.1757 1.3193 H 1 UNK 0.0621 122 H44 6.5958 -5.6720 1.6332 H 1 UNK 0.0618 123 H45 4.9933 -6.2248 -0.1067 H 1 UNK 0.0618 124 H46 5.7469 -7.2727 -2.1647 H 1 UNK 0.0618 125 H47 8.1038 -7.7699 -2.4818 H 1 UNK 0.0621 126 H48 10.7994 -9.5475 2.3798 H 1 UNK 0.0598 127 H49 12.3479 -12.8677 1.8457 H 1 UNK 0.0501 128 H50 12.2643 -12.7740 0.1582 H 1 UNK 0.0501 129 H51 8.7379 -11.2076 1.5514 H 1 UNK 0.0324 130 H52 9.6739 -11.5947 2.9494 H 1 UNK 0.0324 131 H53 10.0509 -13.5568 1.6625 H 1 UNK 0.0751 132 H54 8.2860 -13.2060 1.7640 H 1 UNK 0.1522 133 H55 6.0794 -13.9542 1.7707 H 1 UNK 0.0516 134 H56 6.1796 -14.1608 0.0388 H 1 UNK 0.0516 135 H57 5.9782 -11.6841 -0.2244 H 1 UNK 0.0829 136 H58 5.7567 -11.5495 1.5037 H 1 UNK 0.0829 137 H59 4.0465 -13.0714 -0.3224 H 1 UNK 0.1995 138 H60 3.6716 -11.5975 0.3569 H 1 UNK 0.1995 139 H61 3.8355 -12.9431 1.3248 H 1 UNK 0.1995 140 H62 15.2645 -3.2477 1.9731 H 1 UNK 0.0810 141 H63 15.9867 -0.9062 1.3584 H 1 UNK 0.1653 142 H64 15.0128 1.1994 -0.1730 H 1 UNK 0.0638 143 H65 13.1061 1.7873 -1.5847 H 1 UNK 0.0618 144 H66 11.3152 0.2164 -1.9658 H 1 UNK 0.0618 145 H67 11.3599 -2.0073 -0.9461 H 1 UNK 0.0624 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 11 am 6 4 9 am 7 4 10 2 8 5 6 1 9 6 7 1 10 7 8 1 11 9 16 1 12 11 12 1 13 11 13 2 14 12 14 1 15 12 15 1 16 14 46 am 17 15 69 1 18 16 17 1 19 16 18 1 20 17 21 1 21 18 19 2 22 18 20 am 23 20 35 1 24 21 22 ar 25 21 26 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 24 27 1 30 25 26 ar 31 27 28 1 32 28 29 1 33 29 30 ar 34 29 34 ar 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 34 ar 39 35 36 1 40 35 37 1 41 36 44 am 42 36 45 2 43 37 38 1 44 38 39 ar 45 38 43 ar 46 39 40 ar 47 40 41 ar 48 41 42 ar 49 42 43 ar 50 44 59 1 51 46 47 2 52 46 48 1 53 48 49 1 54 48 50 1 55 49 51 ar 56 49 55 ar 57 50 56 am 58 51 52 ar 59 52 53 ar 60 53 54 ar 61 54 55 ar 62 56 57 2 63 44 58 1 64 58 56 1 65 58 60 1 66 59 61 1 67 60 61 1 68 61 62 1 69 62 63 1 70 63 64 2 71 63 65 am 72 65 66 1 73 66 67 1 74 67 68 1 75 69 70 1 76 70 72 1 77 69 71 1 78 72 74 1 79 71 73 1 80 73 72 1 81 74 75 1 82 75 76 1 83 70 77 1 84 77 76 1 85 1 78 1 86 2 79 1 87 2 80 1 88 3 81 1 89 5 82 1 90 5 83 1 91 6 84 1 92 6 85 1 93 7 86 1 94 7 87 1 95 8 88 1 96 8 89 1 97 8 90 1 98 9 91 1 99 12 92 1 100 14 93 1 101 15 94 1 102 15 95 1 103 16 96 1 104 17 97 1 105 17 98 1 106 20 99 1 107 22 100 1 108 23 101 1 109 25 102 1 110 26 103 1 111 28 104 1 112 28 105 1 113 30 106 1 114 31 107 1 115 32 108 1 116 33 109 1 117 34 110 1 118 35 111 1 119 37 112 1 120 37 113 1 121 39 114 1 122 40 115 1 123 41 116 1 124 42 117 1 125 43 118 1 126 48 119 1 127 50 120 1 128 51 121 1 129 52 122 1 130 53 123 1 131 54 124 1 132 55 125 1 133 58 126 1 134 59 127 1 135 59 128 1 136 60 129 1 137 60 130 1 138 61 131 1 139 65 132 1 140 66 133 1 141 66 134 1 142 67 135 1 143 67 136 1 144 68 137 1 145 68 138 1 146 68 139 1 147 71 140 1 148 73 141 1 149 74 142 1 150 75 143 1 151 76 144 1 152 77 145 1 @MOLECULE FDBD01430 70 74 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.5559 0.1861 0.2867 O.2 1 UNK -0.4502 2 O1 7.1366 3.6831 -0.0732 O.2 1 UNK -0.2671 3 N -1.1064 -3.1710 -0.0299 N.4 1 UNK 0.2374 4 N1 1.5734 -2.1822 -0.0374 N.pl3 1 UNK -0.3197 5 N2 -6.7705 0.7744 1.4119 N.4 1 UNK 0.2296 6 N3 8.5967 1.9912 0.3216 N.am 1 UNK -0.3228 7 N4 -1.9253 4.3493 -1.5477 N.1 1 UNK -0.1963 8 C -0.0507 -3.8825 0.7014 C.3 1 UNK -0.0158 9 C1 -0.5467 -2.5503 -1.2365 C.3 1 UNK -0.0158 10 C2 1.0659 -2.9248 1.1233 C.3 1 UNK 0.0525 11 C3 0.5545 -1.5486 -0.8799 C.3 1 UNK 0.0525 12 C4 -2.1931 -4.0851 -0.3799 C.3 1 UNK -0.0318 13 C5 -3.3209 -3.3259 -1.0769 C.3 1 UNK -0.0125 14 C6 -3.8853 -2.2248 -0.1766 C.3 1 UNK -0.0478 15 C7 2.8506 -1.6172 0.0506 C.ar 1 UNK 0.0308 16 C8 -4.9925 -1.4383 -0.8850 C.3 1 UNK -0.0448 17 C9 -5.5365 -0.3299 -0.0338 C.3 1 UNK 0.0071 18 C10 3.0297 -0.2187 -0.0916 C.ar 1 UNK -0.0299 19 C11 3.9830 -2.4297 0.2823 C.ar 1 UNK -0.0371 20 C12 -5.0537 0.9940 0.0041 C.3 1 UNK 0.0108 21 C13 4.3198 0.3326 -0.0006 C.ar 1 UNK 0.0227 22 C14 -6.5841 -0.4505 0.8295 C.3 1 UNK -0.0301 23 C15 5.3930 -0.5222 0.2292 C.ar 1 UNK 0.1360 24 C16 5.2746 -1.9031 0.3766 C.ar 1 UNK -0.0170 25 C17 -5.8502 1.6760 0.9266 C.3 1 UNK -0.0192 26 C18 4.8761 1.6360 -0.0860 C.ar 1 UNK -0.0034 27 C19 -4.0199 1.6947 -0.6481 C.3 1 UNK -0.0290 28 C20 -5.6636 3.0292 1.2305 C.3 1 UNK -0.0083 29 C21 6.2323 1.4916 0.0947 C.ar 1 UNK 0.1903 30 C22 -3.8216 3.0487 -0.3540 C.3 1 UNK 0.0468 31 C23 -4.6321 3.7036 0.5712 C.3 1 UNK -0.0323 32 C24 7.2861 2.4478 0.1098 C.2 1 UNK 0.2769 33 C25 -2.7751 3.7665 -1.0128 C.1 1 UNK 0.0659 34 H -1.4871 -2.4393 0.5702 H 1 UNK 0.2034 35 H1 -6.6575 0.6881 2.4219 H 1 UNK 0.2016 36 H2 -7.7097 1.1073 1.1941 H 1 UNK 0.2016 37 H3 9.3445 2.6313 0.3368 H 1 UNK 0.1453 38 H4 8.7679 1.0309 0.4549 H 1 UNK 0.1453 39 H5 0.3603 -4.6428 0.0706 H 1 UNK 0.0830 40 H6 -0.4784 -4.3158 1.5813 H 1 UNK 0.0830 41 H7 -1.3271 -2.0398 -1.7612 H 1 UNK 0.0830 42 H8 -0.1225 -3.3185 -1.8487 H 1 UNK 0.0830 43 H9 0.6825 -2.2328 1.8437 H 1 UNK 0.0516 44 H10 1.8671 -3.4933 1.5473 H 1 UNK 0.0516 45 H11 1.0125 -1.1941 -1.7796 H 1 UNK 0.0516 46 H12 0.1187 -0.7333 -0.3411 H 1 UNK 0.0516 47 H13 -2.5721 -4.5404 0.5111 H 1 UNK 0.0814 48 H14 -1.8167 -4.8354 -1.0434 H 1 UNK 0.0814 49 H15 -4.1044 -4.0122 -1.3219 H 1 UNK 0.0317 50 H16 -2.9271 -2.8714 -1.9620 H 1 UNK 0.0317 51 H17 -3.0959 -1.5530 0.0887 H 1 UNK 0.0267 52 H18 -4.3023 -2.6831 0.6958 H 1 UNK 0.0267 53 H19 -5.7900 -2.1091 -1.1275 H 1 UNK 0.0270 54 H20 -4.5707 -0.9989 -1.7647 H 1 UNK 0.0270 55 H21 -5.1077 -1.0837 -0.6606 H 1 UNK 0.0357 56 H22 2.2160 0.3929 -0.2614 H 1 UNK 0.0643 57 H23 3.8520 -3.4481 0.3856 H 1 UNK 0.0637 58 H24 -4.2927 0.7963 -0.7216 H 1 UNK 0.0360 59 H25 -7.4658 -0.7419 0.2979 H 1 UNK 0.0817 60 H26 -6.3831 -1.1968 1.5695 H 1 UNK 0.0817 61 H27 6.0960 -2.5044 0.5462 H 1 UNK 0.0655 62 H28 -6.0371 2.6124 1.4094 H 1 UNK 0.0853 63 H29 4.3646 2.5170 -0.2509 H 1 UNK 0.0663 64 H30 -4.2113 1.6277 -1.6987 H 1 UNK 0.0282 65 H31 -3.1282 1.2234 -0.2908 H 1 UNK 0.0282 66 H32 -5.4712 3.0980 2.2808 H 1 UNK 0.0320 67 H33 -6.5596 3.5091 0.8962 H 1 UNK 0.0320 68 H34 -4.5899 2.6345 0.2650 H 1 UNK 0.0454 69 H35 -3.9812 4.0816 1.3317 H 1 UNK 0.0279 70 H36 -5.1622 4.4065 -0.0370 H 1 UNK 0.0279 @BOND 1 1 23 ar 2 1 29 ar 3 2 32 2 4 3 8 1 5 3 9 1 6 3 12 1 7 4 10 1 8 4 11 1 9 4 15 1 10 5 22 1 11 5 25 1 12 6 32 am 13 7 33 3 14 8 10 1 15 9 11 1 16 12 13 1 17 13 14 1 18 14 16 1 19 15 18 ar 20 15 19 ar 21 16 17 1 22 17 20 1 23 17 22 1 24 18 21 ar 25 19 24 ar 26 20 25 1 27 20 27 1 28 21 23 ar 29 21 26 ar 30 23 24 ar 31 25 28 1 32 26 29 ar 33 27 30 1 34 28 31 1 35 29 32 1 36 30 31 1 37 30 33 1 38 3 34 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 11 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 13 50 1 55 14 51 1 56 14 52 1 57 16 53 1 58 16 54 1 59 17 55 1 60 18 56 1 61 19 57 1 62 20 58 1 63 22 59 1 64 22 60 1 65 24 61 1 66 25 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 28 66 1 71 28 67 1 72 30 68 1 73 31 69 1 74 31 70 1 @MOLECULE FDBD01431 65 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C 11.2274 -9.7071 0.3912 C.3 1 UNK -0.0496 2 C1 12.4369 -10.4064 -0.2563 C.3 1 UNK -0.0348 3 C2 9.9594 -10.0189 -0.4246 C.3 1 UNK -0.0528 4 C3 13.7031 -9.8815 0.3549 C.2 1 UNK -0.0879 5 C4 8.7538 -9.3005 0.2082 C.3 1 UNK -0.0530 6 C5 14.5941 -9.2117 -0.3797 C.2 1 UNK -0.0879 7 C6 7.5001 -9.5526 -0.6489 C.3 1 UNK -0.0527 8 C7 15.8598 -8.6846 0.2306 C.3 1 UNK -0.0348 9 C8 6.3002 -8.8220 -0.0194 C.3 1 UNK -0.0480 10 C9 17.0673 -9.4263 -0.3718 C.3 1 UNK -0.0496 11 C10 5.0386 -9.0902 -0.8599 C.3 1 UNK -0.0132 12 C11 18.3627 -8.8954 0.2691 C.3 1 UNK -0.0528 13 C12 3.8218 -8.8477 -0.0156 C.2 1 UNK 0.0417 14 C13 19.5723 -9.6468 -0.3165 C.3 1 UNK -0.0530 15 O 3.2749 -7.7144 -0.0803 O.co2 1 UNK -0.5498 16 O1 3.4020 -9.7936 0.7031 O.co2 1 UNK -0.5498 17 C14 20.8662 -9.1169 0.3284 C.3 1 UNK -0.0531 18 C15 22.0739 -9.8801 -0.2464 C.3 1 UNK -0.0533 19 C16 23.3700 -9.3564 0.3997 C.3 1 UNK -0.0559 20 C17 24.5751 -10.1267 -0.1711 C.3 1 UNK -0.0653 21 O2 3.7582 -13.8112 0.6122 O.3 1 UNK -0.3898 22 C18 3.8479 -12.6788 -0.2568 C.3 1 UNK 0.0839 23 C19 5.3173 -12.2324 -0.3748 C.3 1 UNK -0.0117 24 N 5.7878 -11.7351 0.9261 N.4 1 UNK 0.2201 25 H 11.3918 -8.6499 0.4054 H 1 UNK 0.0268 26 H1 11.1039 -10.0615 1.3932 H 1 UNK 0.0268 27 H2 12.4409 -10.2113 -1.3083 H 1 UNK 0.0307 28 H3 12.3707 -11.4613 -0.0900 H 1 UNK 0.0307 29 H4 9.7858 -11.0747 -0.4248 H 1 UNK 0.0265 30 H5 10.0897 -9.6792 -1.4308 H 1 UNK 0.0265 31 H6 13.8877 -10.0407 1.3577 H 1 UNK 0.0569 32 H7 8.9488 -8.2495 0.2548 H 1 UNK 0.0265 33 H8 8.5923 -9.6768 1.1967 H 1 UNK 0.0265 34 H9 14.4097 -9.0539 -1.3828 H 1 UNK 0.0569 35 H10 7.2989 -10.6028 -0.6883 H 1 UNK 0.0265 36 H11 7.6636 -9.1862 -1.6408 H 1 UNK 0.0265 37 H12 15.8373 -8.8403 1.2890 H 1 UNK 0.0307 38 H13 15.9456 -7.6379 0.0260 H 1 UNK 0.0307 39 H14 6.4957 -7.7703 0.0051 H 1 UNK 0.0269 40 H15 6.1476 -9.1794 0.9775 H 1 UNK 0.0269 41 H16 17.0975 -9.2607 -1.4285 H 1 UNK 0.0268 42 H17 16.9760 -10.4749 -0.1793 H 1 UNK 0.0268 43 H18 5.0430 -10.1054 -1.1979 H 1 UNK 0.0325 44 H19 5.0249 -8.4357 -1.7063 H 1 UNK 0.0325 45 H20 18.3258 -9.0493 1.3273 H 1 UNK 0.0265 46 H21 18.4593 -7.8499 0.0631 H 1 UNK 0.0265 47 H22 19.6111 -9.4909 -1.3744 H 1 UNK 0.0265 48 H23 19.4749 -10.6929 -0.1138 H 1 UNK 0.0265 49 H24 20.8229 -9.2628 1.3875 H 1 UNK 0.0265 50 H25 20.9694 -8.0731 0.1169 H 1 UNK 0.0265 51 H26 22.1183 -9.7314 -1.3051 H 1 UNK 0.0265 52 H27 21.9681 -10.9238 -0.0359 H 1 UNK 0.0265 53 H28 23.3239 -9.5002 1.4590 H 1 UNK 0.0263 54 H29 23.4792 -8.3137 0.1860 H 1 UNK 0.0263 55 H30 24.4657 -11.1694 0.0427 H 1 UNK 0.0230 56 H31 25.4758 -9.7632 0.2777 H 1 UNK 0.0230 57 H32 24.6212 -9.9828 -1.2304 H 1 UNK 0.0230 58 H33 2.8321 -14.0904 0.6849 H 1 UNK 0.2096 59 H34 3.2631 -11.8766 0.1423 H 1 UNK 0.0610 60 H35 3.4786 -12.9443 -1.2253 H 1 UNK 0.0610 61 H36 5.3951 -11.4527 -1.1034 H 1 UNK 0.0836 62 H37 5.9185 -13.0649 -0.6754 H 1 UNK 0.0836 63 H38 5.2155 -10.9413 1.2139 H 1 UNK 0.1995 64 H39 6.7612 -11.4411 0.8459 H 1 UNK 0.1995 65 H40 5.7132 -12.4778 1.6212 H 1 UNK 0.1995 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 15 ar 15 13 16 ar 16 14 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 21 22 1 21 22 23 1 22 23 24 1 23 1 25 1 24 1 26 1 25 2 27 1 26 2 28 1 27 3 29 1 28 3 30 1 29 4 31 1 30 5 32 1 31 5 33 1 32 6 34 1 33 7 35 1 34 7 36 1 35 8 37 1 36 8 38 1 37 9 39 1 38 9 40 1 39 10 41 1 40 10 42 1 41 11 43 1 42 11 44 1 43 12 45 1 44 12 46 1 45 14 47 1 46 14 48 1 47 17 49 1 48 17 50 1 49 18 51 1 50 18 52 1 51 19 53 1 52 19 54 1 53 20 55 1 54 20 56 1 55 20 57 1 56 21 58 1 57 22 59 1 58 22 60 1 59 23 61 1 60 23 62 1 61 24 63 1 62 24 64 1 63 24 65 1 @MOLECULE FDBD01432 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3063 0.0000 0.0000 O.3 1 UNK -0.1858 2 N -0.1096 0.0000 0.0000 N.1 1 UNK -0.0705 3 N1 -1.1967 0.0000 0.0000 N.1 1 UNK -0.0082 4 H 1.6296 0.6030 0.6876 H 1 UNK 0.2644 @BOND 1 1 2 1 2 2 3 3 3 1 4 1 @MOLECULE FDBD01433 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2816 0.1614 -0.8048 O.3 1 UNK -0.4951 2 N 0.8870 0.0999 0.6152 N.pl3 1 UNK -0.3058 3 N1 3.4993 2.6841 -0.0428 N.4 1 UNK 0.2320 4 N2 1.3372 -2.2089 0.9936 N.ar 1 UNK -0.2403 5 C 1.4489 1.3519 0.1205 C.3 1 UNK 0.0539 6 C1 2.9319 1.4370 0.4687 C.3 1 UNK -0.0163 7 C2 -0.1799 0.1714 1.6043 C.3 1 UNK 0.0388 8 C3 -1.5415 0.1688 0.9617 C.ar 1 UNK -0.0299 9 C4 1.3675 -1.1283 0.1633 C.ar 1 UNK 0.1217 10 C5 -2.1851 -1.0385 0.7297 C.ar 1 UNK -0.0536 11 C6 -2.1329 1.3740 0.6101 C.ar 1 UNK -0.0536 12 C7 3.3236 2.7688 -1.4922 C.3 1 UNK -0.0433 13 C8 4.9158 2.7827 0.3071 C.3 1 UNK -0.0433 14 C9 1.8661 -1.2000 -1.1389 C.ar 1 UNK -0.0217 15 C10 -3.4463 -1.0406 0.1336 C.ar 1 UNK -0.0196 16 C11 -3.3939 1.3718 0.0142 C.ar 1 UNK -0.0196 17 C12 -4.0507 0.1645 -0.2241 C.ar 1 UNK 0.1201 18 C13 2.3487 -2.4183 -1.6039 C.ar 1 UNK -0.0571 19 C14 1.8150 -3.3761 0.5067 C.ar 1 UNK 0.0297 20 C15 2.3263 -3.5320 -0.7716 C.ar 1 UNK -0.0435 21 C16 -5.8554 1.4063 -1.1506 C.3 1 UNK 0.0788 22 H 3.0050 3.4650 0.3888 H 1 UNK 0.2028 23 H1 0.9323 2.1736 0.5708 H 1 UNK 0.0517 24 H2 1.3370 1.3890 -0.9430 H 1 UNK 0.0517 25 H3 3.0478 1.4057 1.5319 H 1 UNK 0.0830 26 H4 3.4439 0.6108 0.0213 H 1 UNK 0.0830 27 H5 -0.0665 1.0718 2.1711 H 1 UNK 0.0513 28 H6 -0.1080 -0.6914 2.2330 H 1 UNK 0.0513 29 H7 -1.7343 -1.9278 0.9961 H 1 UNK 0.0622 30 H8 -1.6434 2.2649 0.7882 H 1 UNK 0.0622 31 H9 3.8367 1.9557 -1.9618 H 1 UNK 0.0777 32 H10 3.7242 3.6956 -1.8465 H 1 UNK 0.0777 33 H11 2.2814 2.7171 -1.7288 H 1 UNK 0.0777 34 H12 5.4506 1.9699 -0.1381 H 1 UNK 0.0777 35 H13 5.0242 2.7409 1.3708 H 1 UNK 0.0777 36 H14 5.3090 3.7095 -0.0553 H 1 UNK 0.0777 37 H15 1.8763 -0.3646 -1.7448 H 1 UNK 0.0652 38 H16 -3.9322 -1.9338 -0.0427 H 1 UNK 0.0654 39 H17 -3.8411 2.2634 -0.2504 H 1 UNK 0.0654 40 H18 2.7220 -2.4957 -2.5629 H 1 UNK 0.0619 41 H19 1.7978 -4.2020 1.1253 H 1 UNK 0.0830 42 H20 2.6794 -4.4459 -1.0958 H 1 UNK 0.0633 43 H21 -6.8158 1.2455 -1.5941 H 1 UNK 0.0660 44 H22 -5.2201 1.9103 -1.8486 H 1 UNK 0.0660 45 H23 -5.9647 2.0054 -0.2708 H 1 UNK 0.0660 @BOND 1 1 17 1 2 1 21 1 3 2 5 1 4 2 7 1 5 2 9 1 6 3 6 1 7 3 12 1 8 3 13 1 9 4 9 ar 10 4 19 ar 11 5 6 1 12 7 8 1 13 8 10 ar 14 8 11 ar 15 9 14 ar 16 10 15 ar 17 11 16 ar 18 14 18 ar 19 15 17 ar 20 16 17 ar 21 18 20 ar 22 19 20 ar 23 3 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 18 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 21 45 1 @MOLECULE FDBD01434 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0639 0.5792 -0.2261 N.pl3 1 UNK -0.2335 2 N1 2.5662 -0.7392 0.8680 N.2 1 UNK -0.0837 3 C -3.5833 0.0050 0.4926 C.3 1 UNK -0.0127 4 C1 -2.1161 0.0278 0.0002 C.ar 1 UNK -0.0415 5 C2 0.4761 0.0670 -0.8663 C.ar 1 UNK -0.0301 6 C3 -0.2075 -1.1448 -0.7660 C.ar 1 UNK -0.0462 7 C4 -0.1632 1.2587 -0.5245 C.ar 1 UNK -0.0462 8 C5 -1.5303 -1.1647 -0.3239 C.ar 1 UNK -0.0549 9 C6 -1.4858 1.2387 -0.0822 C.ar 1 UNK -0.0549 10 C7 -3.6933 -0.8512 1.7730 C.3 1 UNK -0.0560 11 C8 -4.4946 -0.5909 -0.6023 C.3 1 UNK -0.0560 12 C9 -4.1358 1.4068 0.8325 C.3 1 UNK -0.0560 13 C10 1.8947 0.0881 -1.3404 C.3 1 UNK 0.0758 14 C11 2.8533 -0.0440 -0.2032 C.2 1 UNK 0.2854 15 C12 0.4553 -2.4348 -1.1245 C.3 1 UNK -0.0394 16 C13 0.5467 2.5691 -0.6246 C.3 1 UNK -0.0394 17 C14 4.7698 0.3264 0.9935 C.3 1 UNK 0.1194 18 C15 3.7840 -0.5976 1.7244 C.3 1 UNK 0.1671 19 H 4.4040 1.1240 -0.9723 H 1 UNK 0.2912 20 H1 -2.0510 -2.0521 -0.2438 H 1 UNK 0.0623 21 H2 -1.9738 2.1109 0.1750 H 1 UNK 0.0623 22 H3 -3.3188 -1.8344 1.5779 H 1 UNK 0.0238 23 H4 -4.7183 -0.9131 2.0737 H 1 UNK 0.0238 24 H5 -3.1190 -0.3994 2.5546 H 1 UNK 0.0238 25 H6 -4.1435 -1.5665 -0.8666 H 1 UNK 0.0238 26 H7 -4.4751 0.0411 -1.4655 H 1 UNK 0.0238 27 H8 -5.4967 -0.6602 -0.2336 H 1 UNK 0.0238 28 H9 -3.5288 1.8551 1.5911 H 1 UNK 0.0238 29 H10 -5.1414 1.3175 1.1869 H 1 UNK 0.0238 30 H11 -4.1199 2.0188 -0.0450 H 1 UNK 0.0238 31 H12 2.0790 1.0135 -1.8449 H 1 UNK 0.0436 32 H13 2.0406 -0.7411 -2.0007 H 1 UNK 0.0436 33 H14 1.4593 -2.2439 -1.4415 H 1 UNK 0.0278 34 H15 -0.0861 -2.9054 -1.9185 H 1 UNK 0.0278 35 H16 0.4674 -3.0790 -0.2703 H 1 UNK 0.0278 36 H17 1.5442 2.4084 -0.9768 H 1 UNK 0.0278 37 H18 0.5791 3.0318 0.3397 H 1 UNK 0.0278 38 H19 0.0253 3.2059 -1.3084 H 1 UNK 0.0278 39 H20 4.9407 1.2292 1.5417 H 1 UNK 0.0765 40 H21 5.7449 -0.0925 0.8572 H 1 UNK 0.0765 41 H22 4.2321 -1.5566 1.8807 H 1 UNK 0.0829 42 H23 3.5240 -0.1863 2.6774 H 1 UNK 0.0829 @BOND 1 1 14 1 2 1 17 1 3 2 14 2 4 2 18 1 5 3 4 1 6 3 10 1 7 3 11 1 8 3 12 1 9 4 8 ar 10 4 9 ar 11 5 6 ar 12 5 7 ar 13 5 13 1 14 6 8 ar 15 6 15 1 16 7 9 ar 17 7 16 1 18 13 14 1 19 17 18 1 20 1 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 @MOLECULE FDBD01435 88 91 0 0 0 SMALL USER_CHARGES @ATOM 1 C -16.9843 -3.4495 -0.7897 C.3 1 UNK -0.0653 2 C1 -16.3735 -2.0949 -1.1930 C.3 1 UNK -0.0559 3 C2 -14.9028 -2.0344 -0.7413 C.3 1 UNK -0.0532 4 C3 -14.3048 -0.6826 -1.1708 C.3 1 UNK -0.0500 5 C4 -12.8328 -0.6061 -0.7272 C.3 1 UNK -0.0184 6 C5 -12.2658 0.7763 -1.0972 C.3 1 UNK 0.0963 7 O -10.9171 0.8772 -0.6251 O.3 1 UNK -0.4295 8 C6 -10.3694 2.0585 -0.9230 C.2 1 UNK 0.5417 9 O1 -10.9438 2.9371 -1.5487 O.2 1 UNK -0.1977 10 N -9.1149 2.1394 -0.4367 N.am 1 UNK 0.0652 11 C7 -8.3251 3.1681 -0.5374 C.2 1 UNK 0.3144 12 C8 -6.9433 3.1056 0.0705 C.ar 1 UNK 0.0636 13 C9 -6.0967 4.2139 -0.0146 C.ar 1 UNK -0.0453 14 C10 -4.8276 4.1710 0.5667 C.ar 1 UNK -0.0400 15 C11 -4.4013 3.0198 1.2354 C.ar 1 UNK 0.0276 16 C12 -5.2396 1.9031 1.2987 C.ar 1 UNK -0.0400 17 C13 -6.5099 1.9455 0.7190 C.ar 1 UNK -0.0453 18 N1 -3.1860 2.9766 1.8252 N.pl3 1 UNK -0.3330 19 C14 -2.3215 4.1426 1.8464 C.3 1 UNK 0.1125 20 C15 -0.8675 3.7226 1.6633 C.3 1 UNK 0.2762 21 N2 -0.4372 2.4705 1.4096 N.4 1 UNK -0.2991 22 C16 0.9072 2.5038 1.3408 C.3 1 UNK 0.1166 23 C17 1.3152 3.8171 1.5482 C.3 1 UNK 0.2325 24 N3 0.1992 4.5418 1.7348 N.4 1 UNK -0.1798 25 C18 0.1534 5.9577 1.9813 C.3 1 UNK 0.1428 26 C19 2.6621 4.1780 1.5445 C.3 1 UNK 0.0126 27 C20 3.5855 3.1479 1.3366 C.3 1 UNK -0.0433 28 C21 3.1889 1.8200 1.1210 C.3 1 UNK 0.0396 29 C22 1.8294 1.4826 1.1140 C.3 1 UNK -0.0196 30 C23 4.2060 0.7161 0.9201 C.2 1 UNK 0.2520 31 O2 3.8376 -0.4173 1.1839 O.2 1 UNK -0.2696 32 N4 5.4706 0.9511 0.4939 N.am 1 UNK -0.2516 33 C24 6.4287 -0.1399 0.5150 C.3 1 UNK 0.0315 34 C25 6.5822 -0.7294 -0.9004 C.3 1 UNK 0.0611 35 C26 7.8157 -0.1771 -1.5550 C.2 1 UNK 0.3086 36 O3 8.8001 -0.8790 -1.7291 O.2 1 UNK -0.2508 37 O4 7.7392 1.1071 -1.9222 O.3 1 UNK -0.4649 38 C27 8.9557 1.5694 -2.5223 C.3 1 UNK 0.0896 39 C28 8.7912 3.0386 -2.9516 C.3 1 UNK -0.0306 40 C29 5.9078 2.2030 -0.0099 C.3 1 UNK 0.1277 41 C30 5.1352 2.9134 -0.9330 C.3 1 UNK -0.0213 42 C31 5.6011 4.1413 -1.4063 C.3 1 UNK -0.0571 43 C32 6.8296 4.6258 -0.9514 C.3 1 UNK -0.0435 44 C33 7.5692 3.8662 -0.0408 C.3 1 UNK 0.0297 45 N5 7.1018 2.6795 0.4004 N.3 1 UNK -0.2399 46 N6 -8.7016 4.2544 -1.1470 N.pl3 1 UNK -0.2476 47 H -18.0060 -3.4881 -1.1050 H 1 UNK 0.0230 48 H1 -16.9347 -3.5608 0.2733 H 1 UNK 0.0230 49 H2 -16.4366 -4.2410 -1.2571 H 1 UNK 0.0230 50 H3 -16.9221 -1.3040 -0.7256 H 1 UNK 0.0263 51 H4 -16.4226 -1.9863 -2.2563 H 1 UNK 0.0263 52 H5 -14.3538 -2.8314 -1.1977 H 1 UNK 0.0265 53 H6 -14.8457 -2.1346 0.3225 H 1 UNK 0.0265 54 H7 -14.8564 0.1123 -0.7139 H 1 UNK 0.0266 55 H8 -14.3608 -0.5909 -2.2354 H 1 UNK 0.0266 56 H9 -12.2692 -1.3688 -1.2228 H 1 UNK 0.0298 57 H10 -12.7675 -0.7508 0.3310 H 1 UNK 0.0298 58 H11 -12.8615 1.5402 -0.6428 H 1 UNK 0.0699 59 H12 -12.2833 0.8979 -2.1601 H 1 UNK 0.0699 60 H13 -6.4095 5.0649 -0.5075 H 1 UNK 0.0626 61 H14 -4.2035 4.9904 0.5025 H 1 UNK 0.0636 62 H15 -4.9194 1.0453 1.7748 H 1 UNK 0.0636 63 H16 -7.1281 1.1207 0.7695 H 1 UNK 0.0626 64 H17 -2.8821 2.1407 2.2473 H 1 UNK 0.1467 65 H18 -2.4288 4.6453 2.7849 H 1 UNK 0.0588 66 H19 -2.5991 4.7980 1.0474 H 1 UNK 0.0588 67 H20 -1.0045 1.6741 1.2951 H 1 UNK 0.1714 68 H21 -0.8648 6.2679 2.0911 H 1 UNK 0.0994 69 H22 0.5979 6.4775 1.1584 H 1 UNK 0.0994 70 H23 0.6930 6.1813 2.8778 H 1 UNK 0.0994 71 H24 2.9623 5.1549 1.6878 H 1 UNK 0.0684 72 H25 4.5927 3.3727 1.3421 H 1 UNK 0.0627 73 H26 1.5210 0.5121 0.9468 H 1 UNK 0.0648 74 H27 6.0836 -0.9025 1.1816 H 1 UNK 0.0474 75 H28 7.3762 0.2293 0.8479 H 1 UNK 0.0474 76 H29 5.7246 -0.4724 -1.4864 H 1 UNK 0.0393 77 H30 6.6678 -1.7937 -0.8306 H 1 UNK 0.0393 78 H31 9.1802 0.9704 -3.3800 H 1 UNK 0.0694 79 H32 9.7541 1.4924 -1.8141 H 1 UNK 0.0694 80 H33 7.9929 3.1160 -3.6599 H 1 UNK 0.0262 81 H34 9.6999 3.3832 -3.3993 H 1 UNK 0.0262 82 H35 8.5665 3.6377 -2.0940 H 1 UNK 0.0262 83 H36 4.2325 2.5353 -1.2603 H 1 UNK 0.0652 84 H37 5.0443 4.6847 -2.0844 H 1 UNK 0.0619 85 H38 7.1873 5.5349 -1.2841 H 1 UNK 0.0633 86 H39 8.4797 4.2154 0.2968 H 1 UNK 0.0830 87 H40 -9.5994 4.3082 -1.5474 H 1 UNK 0.2883 88 H41 -8.0887 5.0224 -1.2077 H 1 UNK 0.2883 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 2 11 11 12 1 12 11 46 1 13 12 13 ar 14 12 17 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 18 19 1 21 19 20 1 22 20 21 1 23 20 24 1 24 21 22 1 25 22 23 1 26 22 29 1 27 23 24 1 28 23 26 1 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 30 31 2 35 30 32 am 36 32 33 1 37 32 40 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 40 41 1 45 40 45 1 46 41 42 1 47 42 43 1 48 43 44 1 49 44 45 1 50 1 47 1 51 1 48 1 52 1 49 1 53 2 50 1 54 2 51 1 55 3 52 1 56 3 53 1 57 4 54 1 58 4 55 1 59 5 56 1 60 5 57 1 61 6 58 1 62 6 59 1 63 13 60 1 64 14 61 1 65 16 62 1 66 17 63 1 67 18 64 1 68 19 65 1 69 19 66 1 70 21 67 1 71 25 68 1 72 25 69 1 73 25 70 1 74 26 71 1 75 27 72 1 76 29 73 1 77 33 74 1 78 33 75 1 79 34 76 1 80 34 77 1 81 38 78 1 82 38 79 1 83 39 80 1 84 39 81 1 85 39 82 1 86 41 83 1 87 42 84 1 88 43 85 1 89 44 86 1 90 46 87 1 91 46 88 1 @MOLECULE FDBD01436 87 89 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6188 -1.1973 0.0989 O.3 1 UNK -0.3408 2 O1 0.9052 1.5583 -0.6647 O.3 1 UNK -0.3348 3 O2 -1.6047 -0.1961 -2.6249 O.3 1 UNK -0.3864 4 O3 1.4210 -3.3883 -0.3124 O.3 1 UNK -0.3403 5 O4 1.4301 3.8456 -0.9214 O.3 1 UNK -0.3378 6 O5 0.9869 -1.5638 2.8229 O.3 1 UNK -0.3812 7 O6 4.9238 -2.3379 0.1317 O.3 1 UNK -0.3834 8 O7 -3.9734 -1.5183 2.0005 O.2 1 UNK -0.2730 9 O8 2.3143 -3.9870 -2.8189 O.3 1 UNK -0.3924 10 O9 -6.3742 -2.0184 0.9353 O.3 1 UNK -0.3824 11 N -3.0297 -0.9789 -0.0504 N.am 1 UNK -0.3076 12 N1 -2.7632 1.9375 -0.9200 N.4 1 UNK 0.2227 13 N2 3.8924 -2.1041 2.8327 N.4 1 UNK 0.2246 14 N3 3.4580 0.8334 -1.7330 N.4 1 UNK 0.2243 15 N4 1.8030 5.7988 2.1796 N.4 1 UNK 0.2204 16 N5 -6.5803 2.0302 -0.4740 N.4 1 UNK 0.2186 17 C -0.6272 -1.0848 -0.5900 C.3 1 UNK 0.1086 18 C1 -0.3784 1.3770 -1.2665 C.3 1 UNK 0.1323 19 C2 -1.7009 -0.6952 0.4374 C.3 1 UNK 0.0571 20 C3 -0.4899 -0.0789 -1.7456 C.3 1 UNK 0.1145 21 C4 -1.4686 1.7810 -0.2561 C.3 1 UNK 0.0069 22 C5 -1.5657 0.7650 0.8952 C.3 1 UNK 0.0137 23 C6 0.7998 -2.5103 0.6267 C.3 1 UNK 0.1913 24 C7 1.6767 2.5102 -1.3784 C.3 1 UNK 0.2034 25 C8 1.6229 -2.4569 1.9154 C.3 1 UNK 0.1506 26 C9 3.0630 -2.0137 1.6251 C.3 1 UNK 0.0360 27 C10 3.1745 2.1897 -1.2693 C.3 1 UNK 0.0279 28 C11 3.6697 -2.8937 0.5197 C.3 1 UNK 0.1283 29 C12 2.7350 -2.9699 -0.6981 C.3 1 UNK 0.1159 30 C13 3.6686 2.3916 0.1655 C.3 1 UNK -0.0025 31 C14 1.8060 4.0608 0.4439 C.3 1 UNK 0.1015 32 C15 3.2987 3.7926 0.6460 C.3 1 UNK -0.0162 33 C16 -4.0639 -1.3708 0.7835 C.2 1 UNK 0.2421 34 C17 3.2314 -3.9687 -1.7405 C.3 1 UNK 0.0731 35 C18 1.4583 5.5011 0.7964 C.3 1 UNK -0.0084 36 C19 -5.3725 -1.5838 0.0309 C.3 1 UNK 0.1357 37 C20 -5.8533 -0.3163 -0.6858 C.3 1 UNK 0.0219 38 C21 -6.1121 0.8600 0.2630 C.3 1 UNK -0.0325 39 H -1.6802 -1.1135 -2.9308 H 1 UNK 0.2100 40 H1 0.0800 -1.8645 2.9903 H 1 UNK 0.2103 41 H2 5.5097 -2.2920 0.9034 H 1 UNK 0.2102 42 H3 2.6171 -4.6183 -3.4902 H 1 UNK 0.2095 43 H4 -6.0730 -2.8203 1.3904 H 1 UNK 0.2104 44 H5 -3.2080 -0.8903 -1.0146 H 1 UNK 0.1491 45 H6 -2.6768 2.6140 -1.6785 H 1 UNK 0.1998 46 H7 -3.4532 2.2689 -0.2458 H 1 UNK 0.1998 47 H8 -3.0621 1.0387 -1.2985 H 1 UNK 0.1998 48 H9 3.4900 -1.5204 3.5660 H 1 UNK 0.1999 49 H10 4.8368 -1.7818 2.6214 H 1 UNK 0.1999 50 H11 3.9268 -3.0729 3.1498 H 1 UNK 0.1999 51 H12 3.1203 0.7234 -2.6892 H 1 UNK 0.1999 52 H13 2.9874 0.1615 -1.1268 H 1 UNK 0.1999 53 H14 4.4642 0.6685 -1.7067 H 1 UNK 0.1999 54 H15 1.5607 6.7671 2.3895 H 1 UNK 0.1995 55 H16 2.8042 5.6613 2.3176 H 1 UNK 0.1995 56 H17 1.2856 5.1765 2.8004 H 1 UNK 0.1995 57 H18 -6.7453 2.7982 0.1767 H 1 UNK 0.1994 58 H19 -7.4487 1.8021 -0.9581 H 1 UNK 0.1994 59 H20 -5.8740 2.3078 -1.1555 H 1 UNK 0.1994 60 H21 -0.9210 -2.0115 -1.0371 H 1 UNK 0.0642 61 H22 -0.5104 2.0028 -2.1243 H 1 UNK 0.0681 62 H23 -1.5381 -1.3052 1.3013 H 1 UNK 0.0527 63 H24 0.4206 -0.3195 -2.2535 H 1 UNK 0.0648 64 H25 -1.1906 2.7257 0.1624 H 1 UNK 0.0877 65 H26 -0.6817 0.8489 1.4921 H 1 UNK 0.0340 66 H27 -2.4570 1.0005 1.4384 H 1 UNK 0.0340 67 H28 -0.1730 -2.9016 0.8399 H 1 UNK 0.0939 68 H29 1.3790 2.4505 -2.4044 H 1 UNK 0.0969 69 H30 1.6742 -3.4327 2.3514 H 1 UNK 0.0702 70 H31 3.0397 -0.9941 1.3013 H 1 UNK 0.0904 71 H32 3.7046 2.8690 -1.9037 H 1 UNK 0.0900 72 H33 3.8035 -3.8865 0.8957 H 1 UNK 0.0678 73 H34 2.7178 -1.9844 -1.1144 H 1 UNK 0.0648 74 H35 4.7318 2.2748 0.1951 H 1 UNK 0.0322 75 H36 3.2090 1.6659 0.8034 H 1 UNK 0.0322 76 H37 1.2785 3.3861 1.0854 H 1 UNK 0.0651 77 H38 3.8627 4.5136 0.0919 H 1 UNK 0.0294 78 H39 3.5219 3.8668 1.6898 H 1 UNK 0.0294 79 H40 4.1971 -3.6721 -2.0932 H 1 UNK 0.0584 80 H41 3.3062 -4.9440 -1.3068 H 1 UNK 0.0584 81 H42 2.0011 6.1598 0.1512 H 1 UNK 0.0839 82 H43 0.4044 5.6373 0.6713 H 1 UNK 0.0839 83 H44 -5.1904 -2.3269 -0.7171 H 1 UNK 0.0692 84 H45 -6.7633 -0.5428 -1.2010 H 1 UNK 0.0347 85 H46 -5.0732 -0.0167 -1.3541 H 1 UNK 0.0347 86 H47 -6.8553 0.5761 0.9785 H 1 UNK 0.0814 87 H48 -5.1957 1.1101 0.7555 H 1 UNK 0.0814 @BOND 1 1 17 1 2 1 23 1 3 2 18 1 4 2 24 1 5 3 20 1 6 4 23 1 7 4 29 1 8 5 24 1 9 5 31 1 10 6 25 1 11 7 28 1 12 8 33 2 13 9 34 1 14 10 36 1 15 11 19 1 16 11 33 am 17 12 21 1 18 13 26 1 19 14 27 1 20 15 35 1 21 16 38 1 22 17 19 1 23 17 20 1 24 18 20 1 25 18 21 1 26 19 22 1 27 21 22 1 28 23 25 1 29 24 27 1 30 25 26 1 31 26 28 1 32 27 30 1 33 28 29 1 34 29 34 1 35 30 32 1 36 31 32 1 37 31 35 1 38 33 36 1 39 36 37 1 40 37 38 1 41 3 39 1 42 6 40 1 43 7 41 1 44 9 42 1 45 10 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 13 48 1 51 13 49 1 52 13 50 1 53 14 51 1 54 14 52 1 55 14 53 1 56 15 54 1 57 15 55 1 58 15 56 1 59 16 57 1 60 16 58 1 61 16 59 1 62 17 60 1 63 18 61 1 64 19 62 1 65 20 63 1 66 21 64 1 67 22 65 1 68 22 66 1 69 23 67 1 70 24 68 1 71 25 69 1 72 26 70 1 73 27 71 1 74 28 72 1 75 29 73 1 76 30 74 1 77 30 75 1 78 31 76 1 79 32 77 1 80 32 78 1 81 34 79 1 82 34 80 1 83 35 81 1 84 35 82 1 85 36 83 1 86 37 84 1 87 37 85 1 88 38 86 1 89 38 87 1 @MOLECULE FDBD01437 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8080 0.4536 1.6382 O.3 1 UNK -0.2196 2 O1 -1.2635 1.3235 -1.0962 O.3 1 UNK -0.3144 3 O2 0.9186 1.7326 -0.3951 O.3 1 UNK -0.3194 4 O3 -1.3082 1.7616 1.2240 O.3 1 UNK -0.1989 5 O4 2.8979 0.6554 -1.1041 O.3 1 UNK -0.3541 6 C -0.2516 -0.2529 0.4973 C.3 1 UNK 0.1612 7 C1 -1.2816 -1.3948 0.2180 C.3 1 UNK -0.0010 8 C2 1.1087 -0.8231 0.9869 C.3 1 UNK 0.0034 9 C3 -0.7038 -2.5183 -0.6827 C.3 1 UNK -0.0381 10 C4 -0.0313 0.7041 -0.7019 C.3 1 UNK 0.1976 11 C5 1.6342 -1.9415 0.0735 C.3 1 UNK -0.0467 12 C6 2.1202 0.3363 1.2013 C.3 1 UNK 0.0131 13 C7 -2.6361 -0.8929 -0.3347 C.3 1 UNK -0.0421 14 C8 0.6090 -3.0513 -0.1023 C.3 1 UNK -0.0498 15 C9 -2.0924 1.5831 0.0408 C.3 1 UNK 0.2027 16 C10 -3.1257 0.4541 0.2057 C.3 1 UNK 0.0043 17 C11 2.2106 1.2661 -0.0194 C.3 1 UNK 0.1647 18 C12 -1.6759 -3.6899 -0.8681 C.3 1 UNK -0.0621 19 C13 3.5013 -0.1433 1.6524 C.3 1 UNK -0.0575 20 C14 -2.7980 2.9143 -0.2070 C.3 1 UNK -0.0077 21 C15 2.9755 1.5233 -2.2265 C.3 1 UNK 0.0394 22 H -1.4792 -1.8151 1.1820 H 1 UNK 0.0334 23 H1 0.9639 -1.2969 1.9353 H 1 UNK 0.0335 24 H2 -0.5336 -2.0748 -1.6415 H 1 UNK 0.0302 25 H3 0.3492 0.1060 -1.5034 H 1 UNK 0.0943 26 H4 2.5216 -2.3543 0.5059 H 1 UNK 0.0269 27 H5 1.8375 -1.5192 -0.8884 H 1 UNK 0.0269 28 H6 1.7259 0.9142 2.0109 H 1 UNK 0.0351 29 H7 -3.3775 -1.6282 -0.1009 H 1 UNK 0.0271 30 H8 -2.4818 -0.7436 -1.3829 H 1 UNK 0.0271 31 H9 1.0074 -3.7903 -0.7657 H 1 UNK 0.0268 32 H10 0.4033 -3.4727 0.8595 H 1 UNK 0.0268 33 H11 -3.3458 0.3435 1.2470 H 1 UNK 0.0318 34 H12 -3.9913 0.7290 -0.3601 H 1 UNK 0.0318 35 H13 2.7929 2.1188 0.2611 H 1 UNK 0.0913 36 H14 -1.8628 -4.1515 0.0789 H 1 UNK 0.0233 37 H15 -1.2467 -4.4072 -1.5360 H 1 UNK 0.0233 38 H16 -2.5964 -3.3284 -1.2766 H 1 UNK 0.0233 39 H17 3.9459 -0.7306 0.8764 H 1 UNK 0.0234 40 H18 3.4013 -0.7375 2.5366 H 1 UNK 0.0234 41 H19 4.1225 0.7029 1.8597 H 1 UNK 0.0234 42 H20 -2.0686 3.6890 -0.3196 H 1 UNK 0.0282 43 H21 -3.4338 3.1409 0.6232 H 1 UNK 0.0282 44 H22 -3.3860 2.8458 -1.0983 H 1 UNK 0.0282 45 H23 3.4974 1.0326 -3.0214 H 1 UNK 0.0525 46 H24 3.4999 2.4148 -1.9524 H 1 UNK 0.0525 47 H25 1.9877 1.7760 -2.5509 H 1 UNK 0.0525 @BOND 1 1 4 1 2 1 6 1 3 2 10 1 4 2 15 1 5 3 10 1 6 3 17 1 7 4 15 1 8 5 17 1 9 5 21 1 10 6 7 1 11 6 8 1 12 6 10 1 13 7 9 1 14 7 13 1 15 8 11 1 16 8 12 1 17 9 14 1 18 9 18 1 19 11 14 1 20 12 17 1 21 12 19 1 22 13 16 1 23 15 16 1 24 15 20 1 25 7 22 1 26 8 23 1 27 9 24 1 28 10 25 1 29 11 26 1 30 11 27 1 31 12 28 1 32 13 29 1 33 13 30 1 34 14 31 1 35 14 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 18 37 1 41 18 38 1 42 19 39 1 43 19 40 1 44 19 41 1 45 20 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 21 47 1 @MOLECULE FDBD01438 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.3152 0.0165 0.2841 N.4 1 UNK 0.2251 2 N1 -1.0423 -1.1976 0.2219 N.ar 1 UNK -0.2597 3 C 0.9227 0.0275 0.9287 C.3 1 UNK 0.0298 4 C1 1.9452 0.0318 -0.2176 C.3 1 UNK -0.0284 5 C2 -0.4814 0.0158 0.4235 C.ar 1 UNK 0.0463 6 C3 -1.1293 1.2182 0.1903 C.ar 1 UNK -0.0402 7 C4 4.2692 -0.0251 -0.8147 C.3 1 UNK -0.0449 8 C5 -2.4369 1.1724 -0.2803 C.ar 1 UNK -0.0586 9 C6 -2.3144 -1.2025 -0.2359 C.ar 1 UNK 0.0279 10 C7 -3.0481 -0.0571 -0.5000 C.ar 1 UNK -0.0436 11 H 3.4466 -0.8066 0.8720 H 1 UNK 0.2011 12 H1 3.4749 0.8677 0.8229 H 1 UNK 0.2011 13 H2 1.0682 0.9039 1.5250 H 1 UNK 0.0380 14 H3 1.0747 -0.8614 1.5046 H 1 UNK 0.0380 15 H4 1.7885 -0.8345 -0.8258 H 1 UNK 0.0817 16 H5 1.8070 0.9279 -0.7857 H 1 UNK 0.0817 17 H6 -0.6562 2.1194 0.3605 H 1 UNK 0.0635 18 H7 4.1129 -0.9141 -1.3892 H 1 UNK 0.0777 19 H8 5.2649 -0.0241 -0.4228 H 1 UNK 0.0777 20 H9 4.1310 0.8324 -1.4397 H 1 UNK 0.0777 21 H10 -2.9517 2.0474 -0.4658 H 1 UNK 0.0619 22 H11 -2.7669 -2.1156 -0.3987 H 1 UNK 0.0829 23 H12 -4.0177 -0.1147 -0.8488 H 1 UNK 0.0633 @BOND 1 1 4 1 2 1 7 1 3 2 5 ar 4 2 9 ar 5 3 4 1 6 3 5 1 7 5 6 ar 8 6 8 ar 9 8 10 ar 10 9 10 ar 11 1 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBD01439 221 228 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl -3.4581 5.8115 0.3930 Cl 1 UNK -0.0835 2 O 10.0188 -7.7177 -1.2341 O.2 1 UNK -0.2735 3 O1 10.9185 -10.4437 -0.2204 O.2 1 UNK -0.2738 4 O2 10.8419 -4.6413 2.3212 O.2 1 UNK -0.2738 5 O3 10.5054 -13.4467 0.6271 O.2 1 UNK -0.2740 6 O4 11.4699 -1.1427 -0.0592 O.2 1 UNK -0.2738 7 O5 12.2255 2.1434 3.3558 O.2 1 UNK -0.2738 8 O6 9.5094 4.5616 -0.2302 O.2 1 UNK -0.2737 9 O7 8.0509 1.3805 -0.9842 O.3 1 UNK -0.3927 10 O8 6.6119 5.9204 0.3912 O.2 1 UNK -0.2738 11 O9 3.8402 5.6961 0.2955 O.2 1 UNK -0.2738 12 O10 17.6348 -3.5699 -1.4783 O.2 1 UNK -0.2527 13 O11 1.8053 10.2624 0.4107 O.2 1 UNK -0.2738 14 O12 17.3855 6.1364 1.0328 O.2 1 UNK -0.2734 15 O13 18.6920 10.0438 -2.8870 O.2 1 UNK -0.2753 16 O14 2.5339 12.1694 2.8047 O.2 1 UNK -0.2761 17 O15 21.5457 7.9010 -0.1844 O.2 1 UNK -0.2524 18 N 8.8301 -8.8704 0.2987 N.am 1 UNK -0.2884 19 N1 10.6408 -5.6615 0.3101 N.am 1 UNK -0.3025 20 N2 9.7572 -11.9471 -1.4536 N.am 1 UNK -0.3027 21 N3 12.3312 -2.6136 1.4269 N.am 1 UNK -0.3025 22 N4 5.1610 -7.9333 -1.2055 N.4 1 UNK 0.2288 23 N5 12.3873 -14.2359 -0.3231 N.am 1 UNK -0.3278 24 N6 11.7415 0.9967 1.4587 N.am 1 UNK -0.3022 25 N7 9.6966 3.0414 1.4389 N.am 1 UNK -0.3021 26 N8 6.9341 4.0073 -0.7712 N.am 1 UNK -0.3006 27 N9 17.0125 -1.5172 -2.2040 N.am 1 UNK -0.2696 28 N10 4.7684 6.8826 -1.4160 N.am 1 UNK -0.3022 29 N11 15.7296 7.6282 0.5491 N.am 1 UNK -0.2840 30 N12 3.6899 9.0600 0.0503 N.am 1 UNK -0.3022 31 N13 3.0368 12.6182 0.6424 N.am 1 UNK -0.3039 32 N14 18.3729 -2.8799 -3.4558 N.am 1 UNK -0.3131 33 N15 19.3780 7.7157 0.2866 N.am 1 UNK -0.2873 34 N16 1.5611 3.7037 -1.7208 N.ar 1 UNK -0.2630 35 N17 20.1388 8.9901 -1.5202 N.am 1 UNK -0.2401 36 C 8.6224 -9.9939 -0.5919 C.3 1 UNK 0.1023 37 C1 7.5753 -10.8177 0.1826 C.3 1 UNK -0.0243 38 C2 7.5501 -10.2844 1.6318 C.3 1 UNK -0.0350 39 C3 8.2715 -8.9228 1.6335 C.3 1 UNK 0.0156 40 C4 9.5252 -7.7894 -0.1197 C.2 1 UNK 0.2365 41 C5 9.6918 -6.6317 0.8297 C.3 1 UNK 0.0996 42 C6 9.8752 -10.8128 -0.7362 C.2 1 UNK 0.2342 43 C7 8.3304 -5.9563 1.0940 C.3 1 UNK -0.0258 44 C8 7.7844 -5.3353 -0.2064 C.3 1 UNK -0.0461 45 C9 6.3875 -5.9045 -0.5194 C.3 1 UNK -0.0125 46 C10 12.0902 -3.7315 0.5322 C.3 1 UNK 0.0996 47 C11 11.1344 -4.7205 1.1386 C.2 1 UNK 0.2340 48 C12 10.9173 -12.8052 -1.6182 C.3 1 UNK 0.0964 49 C13 13.4138 -4.3917 0.0930 C.3 1 UNK -0.0236 50 C14 6.4876 -7.4070 -0.8498 C.3 1 UNK -0.0334 51 C15 14.2912 -4.7629 1.3058 C.3 1 UNK -0.0446 52 C16 10.6383 -13.8317 -2.7318 C.3 1 UNK -0.0381 53 C17 11.2471 -13.5231 -0.3389 C.2 1 UNK 0.2306 54 C18 15.7150 -5.0881 0.8188 C.3 1 UNK -0.0626 55 C19 13.7129 -5.9980 2.0222 C.3 1 UNK -0.0626 56 C20 4.3161 -8.0644 -0.0087 C.3 1 UNK -0.0284 57 C21 11.9821 -1.3776 1.0237 C.2 1 UNK 0.2343 58 C22 12.2612 -0.2538 1.9847 C.3 1 UNK 0.1034 59 C23 13.7623 -0.1337 2.3270 C.3 1 UNK -0.0007 60 C24 2.8413 -8.1762 -0.4370 C.3 1 UNK -0.0219 61 C25 4.7152 -9.3245 0.7809 C.3 1 UNK -0.0219 62 C26 14.6373 -0.4836 1.1281 C.ar 1 UNK -0.0450 63 C27 11.7491 2.1002 2.2321 C.2 1 UNK 0.2343 64 C28 11.1097 3.3126 1.6170 C.3 1 UNK 0.1034 65 C29 11.2792 4.5652 2.4970 C.3 1 UNK -0.0007 66 C30 15.3572 -1.6798 1.1374 C.ar 1 UNK -0.0567 67 C31 14.7187 0.3753 0.0292 C.ar 1 UNK -0.0567 68 C32 12.4662 5.3677 1.9829 C.ar 1 UNK -0.0450 69 C33 16.1454 -2.0229 0.0377 C.ar 1 UNK -0.0402 70 C34 15.5103 0.0254 -1.0679 C.ar 1 UNK -0.0402 71 C35 16.2228 -1.1765 -1.0729 C.ar 1 UNK 0.0348 72 C36 9.0121 3.7145 0.4943 C.2 1 UNK 0.2362 73 C37 7.5595 3.3513 0.3625 C.3 1 UNK 0.1226 74 C38 13.7632 4.8646 2.1115 C.ar 1 UNK -0.0568 75 C39 12.2530 6.6084 1.3787 C.ar 1 UNK -0.0568 76 C40 7.3961 1.8275 0.2054 C.3 1 UNK 0.0711 77 C41 5.7097 5.8382 -1.7944 C.3 1 UNK 0.1034 78 C42 14.8461 5.6047 1.6304 C.ar 1 UNK -0.0402 79 C43 13.3396 7.3451 0.9016 C.ar 1 UNK -0.0402 80 C44 6.4644 5.2611 -0.6256 C.2 1 UNK 0.2343 81 C45 14.6411 6.8512 1.0296 C.ar 1 UNK 0.0335 82 C46 5.0503 4.7729 -2.6988 C.3 1 UNK 0.0008 83 C47 2.9496 7.8243 -0.1290 C.3 1 UNK 0.1034 84 C48 3.8996 6.6976 -0.3991 C.2 1 UNK 0.2343 85 C49 1.9648 7.9275 -1.3079 C.3 1 UNK -0.0007 86 C50 17.6650 -2.6937 -2.3277 C.2 1 UNK 0.3013 87 C51 3.8610 11.4289 0.5288 C.3 1 UNK 0.1033 88 C52 3.9038 4.0511 -1.9964 C.ar 1 UNK -0.0270 89 C53 3.0216 10.1981 0.3242 C.2 1 UNK 0.2343 90 C54 4.8671 11.6147 -0.6217 C.3 1 UNK -0.0006 91 C55 0.6091 7.3999 -0.8569 C.ar 1 UNK -0.0451 92 C56 17.0140 7.2129 0.5930 C.2 1 UNK 0.2381 93 C57 18.0223 8.1844 0.0479 C.3 1 UNK 0.1093 94 C58 6.1013 10.7587 -0.3553 C.ar 1 UNK -0.0445 95 C59 4.1629 3.1017 -1.0058 C.ar 1 UNK -0.0556 96 C60 2.5798 4.3351 -2.3408 C.ar 1 UNK 0.0308 97 C61 17.7660 8.4238 -1.4500 C.3 1 UNK 0.0513 98 C62 -0.5118 8.2317 -0.9110 C.ar 1 UNK -0.0571 99 C63 0.4840 6.0888 -0.3912 C.ar 1 UNK -0.0571 100 C64 6.4337 9.7307 -1.2394 C.ar 1 UNK -0.0508 101 C65 6.8980 10.9987 0.7680 C.ar 1 UNK -0.0579 102 C66 7.5720 8.9548 -1.0098 C.ar 1 UNK -0.0176 103 C67 8.3690 9.1931 0.1162 C.ar 1 UNK -0.0179 104 C68 3.0920 2.4851 -0.3551 C.ar 1 UNK -0.0433 105 C69 18.9056 9.2229 -2.0107 C.2 1 UNK 0.2226 106 C70 8.0270 10.2114 1.0085 C.ar 1 UNK -0.0538 107 C71 2.4333 12.8801 1.8176 C.2 1 UNK 0.2105 108 C72 -1.7597 7.7456 -0.5156 C.ar 1 UNK -0.0431 109 C73 -0.7647 5.6021 0.0033 C.ar 1 UNK -0.0431 110 C74 20.3944 8.1904 -0.4639 C.2 1 UNK 0.3065 111 C75 1.7875 2.8140 -0.7313 C.ar 1 UNK 0.0276 112 C76 -1.8890 6.4275 -0.0701 C.ar 1 UNK 0.0410 113 C77 7.9157 7.9423 -1.9075 C.ar 1 UNK -0.0540 114 C78 9.5057 8.4134 0.3441 C.ar 1 UNK -0.0540 115 C79 1.5988 14.1257 1.8795 C.3 1 UNK 0.0122 116 C80 9.0558 7.1671 -1.6815 C.ar 1 UNK -0.0612 117 C81 9.8522 7.4051 -0.5581 C.ar 1 UNK -0.0612 118 H 7.9414 0.4207 -1.0724 H 1 UNK 0.2095 119 H1 10.9191 -5.6914 -0.6338 H 1 UNK 0.1495 120 H2 8.8950 -12.1913 -1.8613 H 1 UNK 0.1495 121 H3 12.7415 -2.7566 2.3103 H 1 UNK 0.1495 122 H4 5.2698 -8.8494 -1.6406 H 1 UNK 0.2016 123 H5 4.7137 -7.2848 -1.8534 H 1 UNK 0.2016 124 H6 12.6507 -14.7253 0.4895 H 1 UNK 0.1450 125 H7 12.9587 -14.2683 -1.1242 H 1 UNK 0.1450 126 H8 11.3855 1.0377 0.5417 H 1 UNK 0.1495 127 H9 9.2428 2.3732 2.0018 H 1 UNK 0.1495 128 H10 6.8543 3.5419 -1.6351 H 1 UNK 0.1496 129 H11 17.0880 -0.8622 -2.9351 H 1 UNK 0.1564 130 H12 4.7654 7.7352 -1.9083 H 1 UNK 0.1495 131 H13 15.5377 8.5140 0.1648 H 1 UNK 0.1549 132 H14 4.6713 9.0668 -0.0274 H 1 UNK 0.1495 133 H15 2.9210 13.2227 -0.1260 H 1 UNK 0.1495 134 H16 18.8664 -3.7205 -3.5942 H 1 UNK 0.1465 135 H17 18.3977 -2.1756 -4.1433 H 1 UNK 0.1465 136 H18 19.5540 7.0538 0.9938 H 1 UNK 0.1510 137 H19 20.9012 9.4312 -1.9601 H 1 UNK 0.1591 138 H20 8.3350 -9.7002 -1.5799 H 1 UNK 0.0597 139 H21 7.8475 -11.8525 0.1781 H 1 UNK 0.0288 140 H22 6.6106 -10.7260 -0.2712 H 1 UNK 0.0288 141 H23 8.0561 -10.9673 2.2818 H 1 UNK 0.0281 142 H24 6.5433 -10.1793 1.9786 H 1 UNK 0.0281 143 H25 7.5838 -8.1197 1.7980 H 1 UNK 0.0465 144 H26 9.0023 -8.8251 2.4089 H 1 UNK 0.0465 145 H27 10.0763 -7.0127 1.7527 H 1 UNK 0.0594 146 H28 8.4535 -5.1879 1.8284 H 1 UNK 0.0288 147 H29 7.6382 -6.6915 1.4479 H 1 UNK 0.0288 148 H30 8.4486 -5.5637 -1.0136 H 1 UNK 0.0268 149 H31 7.7110 -4.2749 -0.0840 H 1 UNK 0.0268 150 H32 5.9737 -5.3848 -1.3582 H 1 UNK 0.0317 151 H33 5.7580 -5.7760 0.3362 H 1 UNK 0.0317 152 H34 11.6233 -3.3513 -0.3523 H 1 UNK 0.0594 153 H35 11.7556 -12.1956 -1.8839 H 1 UNK 0.0592 154 H36 13.9529 -3.7088 -0.5298 H 1 UNK 0.0290 155 H37 13.1800 -5.2901 -0.4391 H 1 UNK 0.0290 156 H38 7.1561 -7.5448 -1.6738 H 1 UNK 0.0814 157 H39 6.8552 -7.9314 0.0074 H 1 UNK 0.0814 158 H40 14.3120 -3.9380 1.9869 H 1 UNK 0.0296 159 H41 9.7992 -14.4363 -2.4575 H 1 UNK 0.0252 160 H42 11.4979 -14.4546 -2.8663 H 1 UNK 0.0252 161 H43 10.4240 -13.3175 -3.6453 H 1 UNK 0.0252 162 H44 15.6796 -5.9138 0.1392 H 1 UNK 0.0232 163 H45 16.3294 -5.3422 1.6572 H 1 UNK 0.0232 164 H46 16.1256 -4.2343 0.3215 H 1 UNK 0.0232 165 H47 13.6903 -6.8255 1.3443 H 1 UNK 0.0232 166 H48 12.7193 -5.7837 2.3566 H 1 UNK 0.0232 167 H49 14.3273 -6.2427 2.8633 H 1 UNK 0.0232 168 H50 4.4494 -7.2037 0.6128 H 1 UNK 0.0845 169 H51 11.7568 -0.4793 2.9010 H 1 UNK 0.0598 170 H52 13.9904 -0.8019 3.1310 H 1 UNK 0.0336 171 H53 13.9636 0.8795 2.6059 H 1 UNK 0.0336 172 H54 2.7146 -9.0384 -1.0579 H 1 UNK 0.0284 173 H55 2.5609 -7.2995 -0.9825 H 1 UNK 0.0284 174 H56 2.2236 -8.2685 0.4318 H 1 UNK 0.0284 175 H57 4.5838 -10.1886 0.1637 H 1 UNK 0.0284 176 H58 4.0984 -9.4105 1.6510 H 1 UNK 0.0284 177 H59 5.7408 -9.2501 1.0767 H 1 UNK 0.0284 178 H60 11.5887 3.5099 0.6808 H 1 UNK 0.0598 179 H61 11.4554 4.2716 3.5107 H 1 UNK 0.0336 180 H62 10.3917 5.1615 2.4562 H 1 UNK 0.0336 181 H63 15.3068 -2.3082 1.9545 H 1 UNK 0.0621 182 H64 14.1960 1.2651 0.0277 H 1 UNK 0.0621 183 H65 16.6754 -2.9084 0.0442 H 1 UNK 0.0636 184 H66 15.5691 0.6592 -1.8802 H 1 UNK 0.0636 185 H67 7.0763 3.6838 1.2574 H 1 UNK 0.0618 186 H68 13.9209 3.9489 2.5606 H 1 UNK 0.0621 187 H69 11.2949 6.9802 1.2849 H 1 UNK 0.0621 188 H70 7.8281 1.3366 1.0523 H 1 UNK 0.0580 189 H71 6.3542 1.5932 0.1393 H 1 UNK 0.0580 190 H72 6.4652 6.3073 -2.3894 H 1 UNK 0.0598 191 H73 15.8034 5.2294 1.7188 H 1 UNK 0.0636 192 H74 13.1805 8.2601 0.4516 H 1 UNK 0.0636 193 H75 5.7905 4.0530 -2.9794 H 1 UNK 0.0336 194 H76 4.6486 5.2722 -3.5557 H 1 UNK 0.0336 195 H77 2.3984 7.6425 0.7699 H 1 UNK 0.0598 196 H78 2.3237 7.3434 -2.1294 H 1 UNK 0.0336 197 H79 1.8746 8.9469 -1.6204 H 1 UNK 0.0336 198 H80 4.3981 11.2907 1.4438 H 1 UNK 0.0598 199 H81 5.1527 12.6440 -0.6840 H 1 UNK 0.0336 200 H82 4.4157 11.3154 -1.5445 H 1 UNK 0.0336 201 H83 17.9137 9.1174 0.5604 H 1 UNK 0.0600 202 H84 5.1346 2.8585 -0.7574 H 1 UNK 0.0621 203 H85 2.3796 5.0327 -3.0745 H 1 UNK 0.0832 204 H86 16.8508 8.9634 -1.5771 H 1 UNK 0.0381 205 H87 17.6908 7.4870 -1.9616 H 1 UNK 0.0381 206 H88 -0.4178 9.2044 -1.2428 H 1 UNK 0.0621 207 H89 1.3149 5.4791 -0.3385 H 1 UNK 0.0621 208 H90 5.8388 9.5443 -2.0618 H 1 UNK 0.0626 209 H91 6.6518 11.7590 1.4210 H 1 UNK 0.0620 210 H92 3.2621 1.7956 0.3937 H 1 UNK 0.0633 211 H93 8.6074 10.3822 1.8445 H 1 UNK 0.0624 212 H94 -2.5876 8.3606 -0.5524 H 1 UNK 0.0632 213 H95 -0.8563 4.6339 0.3485 H 1 UNK 0.0632 214 H96 0.9895 2.3726 -0.2482 H 1 UNK 0.0829 215 H97 7.3280 7.7666 -2.7374 H 1 UNK 0.0624 216 H98 10.0889 8.5824 1.1785 H 1 UNK 0.0624 217 H99 1.1753 14.2230 2.8573 H 1 UNK 0.0322 218 H100 0.8136 14.0654 1.1551 H 1 UNK 0.0322 219 H101 2.2125 14.9769 1.6703 H 1 UNK 0.0322 220 H102 9.3100 6.4183 -2.3446 H 1 UNK 0.0618 221 H103 10.6971 6.8353 -0.3950 H 1 UNK 0.0618 @BOND 1 112 1 1 2 40 2 2 3 42 3 2 4 47 4 2 5 53 5 2 6 57 6 2 7 63 7 2 8 72 8 2 9 76 9 1 10 80 10 2 11 84 11 2 12 86 12 2 13 89 13 2 14 92 14 2 15 105 15 2 16 107 16 2 17 110 17 2 18 18 36 1 19 18 39 1 20 40 18 am 21 47 19 am 22 42 20 am 23 57 21 am 24 50 22 1 25 22 56 1 26 53 23 am 27 63 24 am 28 72 25 am 29 80 26 am 30 71 27 1 31 27 86 am 32 84 28 am 33 81 29 1 34 29 92 am 35 30 89 am 36 31 107 am 37 86 32 am 38 93 33 1 39 33 110 am 40 96 34 ar 41 34 111 ar 42 105 35 am 43 110 35 am 44 36 37 1 45 36 42 1 46 38 37 1 47 39 38 1 48 19 41 1 49 41 40 1 50 41 43 1 51 43 44 1 52 44 45 1 53 45 50 1 54 21 46 1 55 46 47 1 56 46 49 1 57 20 48 1 58 48 52 1 59 48 53 1 60 49 51 1 61 51 54 1 62 51 55 1 63 56 60 1 64 56 61 1 65 24 58 1 66 58 57 1 67 58 59 1 68 59 62 1 69 62 66 ar 70 62 67 ar 71 25 64 1 72 64 63 1 73 64 65 1 74 65 68 1 75 66 69 ar 76 67 70 ar 77 68 74 ar 78 68 75 ar 79 69 71 ar 80 70 71 ar 81 26 73 1 82 73 72 1 83 73 76 1 84 74 78 ar 85 75 79 ar 86 28 77 1 87 77 80 1 88 77 82 1 89 78 81 ar 90 79 81 ar 91 82 88 1 92 83 30 1 93 83 84 1 94 85 83 1 95 91 85 1 96 87 31 1 97 89 87 1 98 87 90 1 99 88 95 ar 100 88 96 ar 101 90 94 1 102 98 91 ar 103 91 99 ar 104 92 93 1 105 93 97 1 106 94 100 ar 107 94 101 ar 108 95 104 ar 109 97 105 1 110 108 98 ar 111 99 109 ar 112 100 102 ar 113 101 106 ar 114 102 103 ar 115 102 113 ar 116 106 103 ar 117 103 114 ar 118 104 111 ar 119 107 115 1 120 108 112 ar 121 109 112 ar 122 113 116 ar 123 114 117 ar 124 116 117 ar 125 9 118 1 126 19 119 1 127 20 120 1 128 21 121 1 129 22 122 1 130 22 123 1 131 23 124 1 132 23 125 1 133 24 126 1 134 25 127 1 135 26 128 1 136 27 129 1 137 28 130 1 138 29 131 1 139 30 132 1 140 31 133 1 141 32 134 1 142 32 135 1 143 33 136 1 144 35 137 1 145 36 138 1 146 37 139 1 147 37 140 1 148 38 141 1 149 38 142 1 150 39 143 1 151 39 144 1 152 41 145 1 153 43 146 1 154 43 147 1 155 44 148 1 156 44 149 1 157 45 150 1 158 45 151 1 159 46 152 1 160 48 153 1 161 49 154 1 162 49 155 1 163 50 156 1 164 50 157 1 165 51 158 1 166 52 159 1 167 52 160 1 168 52 161 1 169 54 162 1 170 54 163 1 171 54 164 1 172 55 165 1 173 55 166 1 174 55 167 1 175 56 168 1 176 58 169 1 177 59 170 1 178 59 171 1 179 60 172 1 180 60 173 1 181 60 174 1 182 61 175 1 183 61 176 1 184 61 177 1 185 64 178 1 186 65 179 1 187 65 180 1 188 66 181 1 189 67 182 1 190 69 183 1 191 70 184 1 192 73 185 1 193 74 186 1 194 75 187 1 195 76 188 1 196 76 189 1 197 77 190 1 198 78 191 1 199 79 192 1 200 82 193 1 201 82 194 1 202 83 195 1 203 85 196 1 204 85 197 1 205 87 198 1 206 90 199 1 207 90 200 1 208 93 201 1 209 95 202 1 210 96 203 1 211 97 204 1 212 97 205 1 213 98 206 1 214 99 207 1 215 100 208 1 216 101 209 1 217 104 210 1 218 106 211 1 219 108 212 1 220 109 213 1 221 111 214 1 222 113 215 1 223 114 216 1 224 115 217 1 225 115 218 1 226 115 219 1 227 116 220 1 228 117 221 1 @MOLECULE FDBD01440 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3482 0.5910 -1.4914 O.3 1 UNK -0.3878 2 O1 4.4342 2.2329 -0.2134 O.3 1 UNK -0.5068 3 N 0.8230 -2.8292 0.0218 N.4 1 UNK 0.2314 4 C -1.5751 0.1845 -0.1385 C.3 1 UNK 0.0777 5 C1 -0.3801 -0.6638 0.3003 C.3 1 UNK 0.0529 6 C2 -1.6798 1.4509 0.7253 C.3 1 UNK -0.0232 7 C3 -2.8757 -0.6325 -0.0723 C.3 1 UNK -0.0232 8 C4 -2.9153 2.2860 0.3840 C.3 1 UNK -0.0504 9 C5 -4.1063 0.2091 -0.4135 C.3 1 UNK -0.0504 10 C6 -4.1931 1.4566 0.4596 C.3 1 UNK -0.0529 11 C7 -0.2838 -2.0058 -0.4565 C.3 1 UNK -0.0228 12 C8 0.9198 0.1179 0.1615 C.ar 1 UNK -0.0363 13 C9 1.6551 0.3933 1.2953 C.ar 1 UNK -0.0546 14 C10 1.3198 0.5261 -1.0936 C.ar 1 UNK -0.0546 15 C11 0.9263 -4.0583 -0.7655 C.3 1 UNK -0.0433 16 C12 0.6520 -3.1459 1.4402 C.3 1 UNK -0.0433 17 C13 2.8451 1.1100 1.1680 C.ar 1 UNK -0.0199 18 C14 2.5098 1.2427 -1.2209 C.ar 1 UNK -0.0199 19 C15 3.2724 1.5346 -0.0901 C.ar 1 UNK 0.1169 20 H -0.5286 1.1074 -1.5407 H 1 UNK 0.2102 21 H1 4.9461 2.4287 0.5466 H 1 UNK 0.2921 22 H2 1.6877 -2.2998 -0.0896 H 1 UNK 0.2028 23 H3 -0.5400 -0.8995 1.3317 H 1 UNK 0.0429 24 H4 -0.8063 2.0483 0.5673 H 1 UNK 0.0293 25 H5 -1.7640 1.1442 1.7469 H 1 UNK 0.0293 26 H6 -2.9882 -1.0211 0.9183 H 1 UNK 0.0293 27 H7 -2.8059 -1.4191 -0.7944 H 1 UNK 0.0293 28 H8 -2.8101 2.6718 -0.6085 H 1 UNK 0.0266 29 H9 -2.9895 3.0801 1.0973 H 1 UNK 0.0266 30 H10 -4.9847 -0.3828 -0.2617 H 1 UNK 0.0266 31 H11 -4.0266 0.5199 -1.4342 H 1 UNK 0.0266 32 H12 -5.0157 2.0554 0.1285 H 1 UNK 0.0265 33 H13 -4.3302 1.1456 1.4742 H 1 UNK 0.0265 34 H14 -1.1982 -2.5446 -0.3207 H 1 UNK 0.0821 35 H15 -0.1100 -1.7890 -1.4898 H 1 UNK 0.0821 36 H16 1.3306 0.0747 2.2217 H 1 UNK 0.0622 37 H17 0.7486 0.3052 -1.9243 H 1 UNK 0.0622 38 H18 0.0258 -4.6265 -0.6595 H 1 UNK 0.0777 39 H19 1.7561 -4.6367 -0.4166 H 1 UNK 0.0777 40 H20 1.0725 -3.8105 -1.7961 H 1 UNK 0.0777 41 H21 -0.2520 -3.7022 1.5750 H 1 UNK 0.0777 42 H22 0.5998 -2.2383 2.0045 H 1 UNK 0.0777 43 H23 1.4832 -3.7288 1.7782 H 1 UNK 0.0777 44 H24 3.4093 1.3261 2.0046 H 1 UNK 0.0654 45 H25 2.8259 1.5569 -2.1517 H 1 UNK 0.0654 @BOND 1 1 4 1 2 2 19 1 3 3 11 1 4 3 15 1 5 3 16 1 6 4 5 1 7 4 6 1 8 4 7 1 9 5 11 1 10 5 12 1 11 6 8 1 12 7 9 1 13 8 10 1 14 9 10 1 15 12 13 ar 16 12 14 ar 17 13 17 ar 18 14 18 ar 19 17 19 ar 20 18 19 ar 21 1 20 1 22 2 21 1 23 3 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 11 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 18 45 1 @MOLECULE FDBD01441 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1941 2.1277 0.9168 O.3 1 UNK -0.4674 2 O1 0.1159 2.7647 -1.2749 O.2 1 UNK -0.2499 3 N 2.4563 0.4805 -0.3497 N.4 1 UNK 0.2300 4 C 1.2347 -0.2385 0.0333 C.3 1 UNK -0.0053 5 C1 1.3444 -1.7269 -0.3253 C.3 1 UNK -0.0084 6 C2 0.0388 0.3962 -0.6743 C.3 1 UNK 0.1238 7 C3 2.5803 -2.3586 0.3096 C.3 1 UNK -0.0431 8 C4 3.8280 -1.5499 -0.0278 C.3 1 UNK -0.0124 9 C5 3.6384 -0.0732 0.3110 C.3 1 UNK -0.0334 10 C6 -1.2773 -0.2702 -0.3023 C.ar 1 UNK -0.0284 11 C7 0.0044 1.8986 -0.4166 C.2 1 UNK 0.3198 12 C8 -1.4452 -0.7460 0.9824 C.ar 1 UNK -0.0576 13 C9 -2.2645 -0.3797 -1.2606 C.ar 1 UNK -0.0576 14 C10 -2.6517 -1.3574 1.3233 C.ar 1 UNK -0.0615 15 C11 -3.4711 -0.9911 -0.9197 C.ar 1 UNK -0.0615 16 C12 -3.6646 -1.4799 0.3722 C.ar 1 UNK -0.0617 17 C13 -0.2727 3.5038 1.3027 C.3 1 UNK 0.0817 18 H 2.3592 1.4612 -0.0865 H 1 UNK 0.2016 19 H1 2.5801 0.3836 -1.3575 H 1 UNK 0.2016 20 H2 1.1013 -0.1671 1.0925 H 1 UNK 0.0862 21 H3 1.4093 -1.8257 -1.3887 H 1 UNK 0.0320 22 H4 0.4771 -2.2300 0.0484 H 1 UNK 0.0320 23 H5 0.1644 0.2382 -1.7251 H 1 UNK 0.0519 24 H6 2.6960 -3.3555 -0.0616 H 1 UNK 0.0269 25 H7 2.4542 -2.3723 1.3721 H 1 UNK 0.0269 26 H8 4.0326 -1.6443 -1.0738 H 1 UNK 0.0317 27 H9 4.6436 -1.9282 0.5523 H 1 UNK 0.0317 28 H10 3.5247 0.0288 1.3700 H 1 UNK 0.0814 29 H11 4.4978 0.4634 -0.0330 H 1 UNK 0.0814 30 H12 -0.6902 -0.6509 1.6796 H 1 UNK 0.0621 31 H13 -2.1125 -0.0151 -2.2140 H 1 UNK 0.0621 32 H14 -2.7949 -1.7191 2.2792 H 1 UNK 0.0618 33 H15 -4.2205 -1.0817 -1.6234 H 1 UNK 0.0618 34 H16 -4.5572 -1.9322 0.6244 H 1 UNK 0.0618 35 H17 -0.4281 3.5696 2.3593 H 1 UNK 0.0661 36 H18 -1.0887 3.9713 0.7924 H 1 UNK 0.0661 37 H19 0.6400 3.9992 1.0449 H 1 UNK 0.0661 @BOND 1 1 11 1 2 1 17 1 3 2 11 2 4 3 4 1 5 3 9 1 6 4 5 1 7 4 6 1 8 5 7 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 9 1 13 10 12 ar 14 10 13 ar 15 12 14 ar 16 13 15 ar 17 14 16 ar 18 15 16 ar 19 3 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 9 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 @MOLECULE FDBD01442 68 69 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1104 1.9615 1.4785 O.3 1 UNK -0.4254 2 O1 -1.9890 1.4748 -4.5093 O.3 1 UNK -0.3904 3 O2 1.6409 2.9656 0.2987 O.2 1 UNK -0.2501 4 N 2.3861 -1.9345 -1.0415 N.4 1 UNK 0.2388 5 C 1.5119 -1.0152 -0.3208 C.3 1 UNK -0.0306 6 C1 0.0959 -1.5951 -0.2274 C.3 1 UNK -0.0016 7 C2 -0.8841 -0.6359 0.5243 C.3 1 UNK 0.0175 8 C3 2.8364 -3.0134 -0.1609 C.3 1 UNK -0.0264 9 C4 3.5355 -1.2205 -1.5996 C.3 1 UNK -0.0264 10 C5 -1.1948 0.6170 -0.2262 C.ar 1 UNK 0.0029 11 C6 -2.1528 -1.3586 1.0045 C.ar 1 UNK -0.0397 12 C7 3.9880 -2.5332 0.7179 C.3 1 UNK -0.0218 13 C8 3.2537 -4.2151 -1.0026 C.3 1 UNK -0.0218 14 C9 3.1361 -0.5682 -2.9194 C.3 1 UNK -0.0218 15 C10 4.0454 -0.1804 -0.6061 C.3 1 UNK -0.0218 16 C11 -0.8022 1.8604 0.2694 C.ar 1 UNK 0.1354 17 C12 -1.8849 0.5347 -1.4357 C.ar 1 UNK -0.0491 18 C13 -2.6465 -2.4504 0.2901 C.ar 1 UNK -0.0580 19 C14 -2.8110 -0.9226 2.1544 C.ar 1 UNK -0.0580 20 C15 -2.1824 1.6957 -2.1492 C.ar 1 UNK -0.0217 21 C16 -1.0999 3.0215 -0.4441 C.ar 1 UNK -0.0186 22 C17 -1.7900 2.9390 -1.6534 C.ar 1 UNK -0.0529 23 C18 -3.7981 -3.1059 0.7259 C.ar 1 UNK -0.0615 24 C19 -3.9624 -1.5781 2.5902 C.ar 1 UNK -0.0615 25 C20 -2.9201 1.6081 -3.4424 C.3 1 UNK 0.0692 26 C21 -4.4560 -2.6697 1.8759 C.ar 1 UNK -0.0617 27 C22 1.1445 2.5515 1.3384 C.2 1 UNK 0.3149 28 C23 1.8069 2.6119 2.7049 C.3 1 UNK 0.0512 29 C24 2.7219 3.8284 2.7789 C.3 1 UNK -0.0525 30 C25 2.5813 1.3270 2.9867 C.3 1 UNK -0.0525 31 H -2.4677 1.4177 -5.3510 H 1 UNK 0.2098 32 H1 1.8549 -2.3441 -1.8099 H 1 UNK 0.2038 33 H2 1.4774 -0.0801 -0.8398 H 1 UNK 0.0815 34 H3 1.8959 -0.8705 0.6674 H 1 UNK 0.0815 35 H4 0.1383 -2.5262 0.2982 H 1 UNK 0.0326 36 H5 -0.2722 -1.7279 -1.2233 H 1 UNK 0.0326 37 H6 -0.3544 -0.3176 1.3978 H 1 UNK 0.0400 38 H7 2.0337 -3.3075 0.4826 H 1 UNK 0.0846 39 H8 4.3298 -1.9128 -1.7858 H 1 UNK 0.0846 40 H9 4.8072 -2.2318 0.0991 H 1 UNK 0.0284 41 H10 4.3010 -3.3285 1.3617 H 1 UNK 0.0284 42 H11 3.6632 -1.7026 1.3091 H 1 UNK 0.0284 43 H12 4.0568 -3.9344 -1.6515 H 1 UNK 0.0284 44 H13 2.4216 -4.5469 -1.5878 H 1 UNK 0.0284 45 H14 3.5754 -5.0070 -0.3589 H 1 UNK 0.0284 46 H15 2.3415 0.1274 -2.7474 H 1 UNK 0.0284 47 H16 2.8084 -1.3216 -3.6049 H 1 UNK 0.0284 48 H17 3.9783 -0.0528 -3.3318 H 1 UNK 0.0284 49 H18 3.2695 0.5272 -0.4008 H 1 UNK 0.0284 50 H19 4.8899 0.3274 -1.0232 H 1 UNK 0.0284 51 H20 4.3344 -0.6664 0.3023 H 1 UNK 0.0284 52 H21 -2.1753 -0.3851 -1.8026 H 1 UNK 0.0625 53 H22 -2.1598 -2.7731 -0.5608 H 1 UNK 0.0620 54 H23 -2.4460 -0.1148 2.6828 H 1 UNK 0.0620 55 H24 -0.8096 3.9414 -0.0773 H 1 UNK 0.0654 56 H25 -2.0103 3.7979 -2.1814 H 1 UNK 0.0622 57 H26 -4.1633 -3.9136 0.1975 H 1 UNK 0.0618 58 H27 -4.4491 -1.2555 3.4411 H 1 UNK 0.0618 59 H28 -3.5689 0.7574 -3.4264 H 1 UNK 0.0607 60 H29 -3.5007 2.4957 -3.5835 H 1 UNK 0.0607 61 H30 -5.3080 -3.1547 2.1983 H 1 UNK 0.0618 62 H31 1.0499 2.7057 3.4553 H 1 UNK 0.0408 63 H32 3.4845 3.7470 2.0327 H 1 UNK 0.0237 64 H33 3.1742 3.8761 3.7474 H 1 UNK 0.0237 65 H34 2.1494 4.7162 2.6085 H 1 UNK 0.0237 66 H35 3.3483 1.2042 2.2509 H 1 UNK 0.0237 67 H36 1.9131 0.4921 2.9482 H 1 UNK 0.0237 68 H37 3.0252 1.3840 3.9586 H 1 UNK 0.0237 @BOND 1 1 16 1 2 1 27 1 3 2 25 1 4 3 27 2 5 4 5 1 6 4 8 1 7 4 9 1 8 5 6 1 9 6 7 1 10 7 10 1 11 7 11 1 12 8 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 10 16 ar 17 10 17 ar 18 11 18 ar 19 11 19 ar 20 16 21 ar 21 17 20 ar 22 18 23 ar 23 19 24 ar 24 20 22 ar 25 20 25 1 26 21 22 ar 27 23 26 ar 28 24 26 ar 29 27 28 1 30 28 29 1 31 28 30 1 32 2 31 1 33 4 32 1 34 5 33 1 35 5 34 1 36 6 35 1 37 6 36 1 38 7 37 1 39 8 38 1 40 9 39 1 41 12 40 1 42 12 41 1 43 12 42 1 44 13 43 1 45 13 44 1 46 13 45 1 47 14 46 1 48 14 47 1 49 14 48 1 50 15 49 1 51 15 50 1 52 15 51 1 53 17 52 1 54 18 53 1 55 19 54 1 56 21 55 1 57 22 56 1 58 23 57 1 59 24 58 1 60 25 59 1 61 25 60 1 62 26 61 1 63 28 62 1 64 29 63 1 65 29 64 1 66 29 65 1 67 30 66 1 68 30 67 1 69 30 68 1 @MOLECULE FDBD01443 67 66 0 0 0 SMALL USER_CHARGES @ATOM 1 N 1.1625 -1.2931 0.0963 N.4 1 UNK 1.0000 2 C 2.2307 -2.2312 -0.2990 C.3 1 UNK 0.0000 3 C1 -0.1721 -1.8147 -0.2402 C.3 1 UNK 0.0000 4 C2 1.3179 -0.0037 -0.5926 C.3 1 UNK 0.0000 5 C3 3.5940 -1.7859 0.2789 C.3 1 UNK 0.0000 6 C4 1.9056 -3.6461 0.2253 C.3 1 UNK 0.0000 7 C5 -1.2508 -1.0379 0.5390 C.3 1 UNK 0.0000 8 C6 1.2886 1.1269 0.4502 C.3 1 UNK 0.0000 9 C7 4.6981 -2.7882 -0.1102 C.3 1 UNK 0.0000 10 O 3.9647 -0.4928 -0.2079 O.3 1 UNK 0.0000 11 O1 2.4604 -4.6272 -0.6546 O.3 1 UNK 0.0000 12 N1 -2.5764 -1.3446 -0.0173 N.4 1 UNK 1.0000 13 N2 0.9600 2.3915 -0.2235 N.4 1 UNK 1.0000 14 O2 5.9115 -2.4543 0.5686 O.3 1 UNK 0.0000 15 C8 -3.5431 -0.3239 0.4133 C.3 1 UNK 0.0000 16 C9 -3.0139 -2.6679 0.4513 C.3 1 UNK 0.0000 17 C10 -0.4298 2.7622 0.0804 C.3 1 UNK 0.0000 18 C11 1.8664 3.4502 0.2440 C.3 1 UNK 0.0000 19 C12 -3.5695 0.8296 -0.6065 C.3 1 UNK 0.0000 20 C13 -4.0811 -3.1962 -0.4624 C.2 1 UNK 0.0000 21 C14 -1.3984 1.8547 -0.7027 C.3 1 UNK 0.0000 22 C15 3.2286 3.2494 -0.3551 C.2 1 UNK 0.0000 23 N3 -2.7436 1.9428 -0.1162 N.4 1 UNK 1.0000 24 O3 -5.2837 -2.9956 -0.1449 O.co2 1 UNK -0.5000 25 O4 -3.7185 -3.8136 -1.4989 O.co2 1 UNK -0.5000 26 O5 4.0548 2.5398 0.2786 O.co2 1 UNK -0.5000 27 O6 3.4752 3.8012 -1.4603 O.co2 1 UNK -0.5000 28 C16 -3.3670 3.2204 -0.4925 C.3 1 UNK 0.0000 29 C17 -4.4896 3.5294 0.4547 C.2 1 UNK 0.0000 30 O7 -5.6547 3.1829 0.1236 O.co2 1 UNK -0.5000 31 O8 -4.2082 4.1200 1.5313 O.co2 1 UNK -0.5000 32 Gd -0.9084 0.7761 2.9611 Gd 1 UNK 0.0000 33 H 1.2432 -1.1748 1.1062 H 1 UNK 0.0000 34 H1 2.2882 -2.2389 -1.3674 H 1 UNK 0.0000 35 H2 -0.2238 -2.8513 0.0201 H 1 UNK 0.0000 36 H3 -0.3421 -1.6963 -1.2900 H 1 UNK 0.0000 37 H4 0.5169 0.1298 -1.2893 H 1 UNK 0.0000 38 H5 2.2485 0.0148 -1.1204 H 1 UNK 0.0000 39 H6 3.4906 -1.7480 1.3432 H 1 UNK 0.0000 40 H7 0.8441 -3.7719 0.2738 H 1 UNK 0.0000 41 H8 2.3276 -3.7672 1.2011 H 1 UNK 0.0000 42 H9 -1.0637 0.0123 0.4556 H 1 UNK 0.0000 43 H10 -1.2220 -1.3256 1.5692 H 1 UNK 0.0000 44 H11 2.2475 1.2083 0.9180 H 1 UNK 0.0000 45 H12 0.5513 0.9122 1.1953 H 1 UNK 0.0000 46 H13 4.8590 -2.7479 -1.1673 H 1 UNK 0.0000 47 H14 4.3954 -3.7757 0.1692 H 1 UNK 0.0000 48 H15 4.0589 -0.5253 -1.1728 H 1 UNK 0.0000 49 H16 2.0795 -4.5196 -1.5402 H 1 UNK 0.0000 50 H17 -2.5216 -1.3476 -1.0358 H 1 UNK 0.0000 51 H18 1.0679 2.2766 -1.2312 H 1 UNK 0.0000 52 H19 6.1873 -1.5592 0.3164 H 1 UNK 0.0000 53 H20 -3.2565 0.0554 1.3719 H 1 UNK 0.0000 54 H21 -4.5169 -0.7628 0.4768 H 1 UNK 0.0000 55 H22 -3.4043 -2.5833 1.4439 H 1 UNK 0.0000 56 H23 -2.1806 -3.3391 0.4510 H 1 UNK 0.0000 57 H24 -0.5943 3.7817 -0.1996 H 1 UNK 0.0000 58 H25 -0.6050 2.6421 1.1291 H 1 UNK 0.0000 59 H26 1.9377 3.4122 1.3109 H 1 UNK 0.0000 60 H27 1.4836 4.4032 -0.0562 H 1 UNK 0.0000 61 H28 -4.5770 1.1651 -0.7381 H 1 UNK 0.0000 62 H29 -3.1808 0.4849 -1.5419 H 1 UNK 0.0000 63 H30 -1.0549 0.8425 -0.6544 H 1 UNK 0.0000 64 H31 -1.4354 2.1733 -1.7235 H 1 UNK 0.0000 65 H32 -2.6710 1.8896 0.8998 H 1 UNK 0.0000 66 H33 -3.7506 3.1499 -1.4889 H 1 UNK 0.0000 67 H34 -2.6363 4.0006 -0.4451 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 12 15 1 15 12 16 1 16 13 17 1 17 13 18 1 18 15 19 1 19 16 20 1 20 17 21 1 21 18 22 1 22 19 23 1 23 20 24 ar 24 20 25 ar 25 21 23 1 26 22 26 ar 27 22 27 ar 28 23 28 1 29 28 29 1 30 29 30 ar 31 29 31 ar 32 1 33 1 33 2 34 1 34 3 35 1 35 3 36 1 36 4 37 1 37 4 38 1 38 5 39 1 39 6 40 1 40 6 41 1 41 7 42 1 42 7 43 1 43 8 44 1 44 8 45 1 45 9 46 1 46 9 47 1 47 10 48 1 48 11 49 1 49 12 50 1 50 13 51 1 51 14 52 1 52 15 53 1 53 15 54 1 54 16 55 1 55 16 56 1 56 17 57 1 57 17 58 1 58 18 59 1 59 18 60 1 60 19 61 1 61 19 62 1 62 21 63 1 63 21 64 1 64 23 65 1 65 28 66 1 66 28 67 1 @MOLECULE FDBD01444 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 I -3.8502 2.2131 -0.0698 I 1 UNK -0.0438 2 N 1.9179 0.1290 -0.4052 N.pl3 1 UNK -0.1089 3 N1 4.0541 0.5119 -1.2084 N.pl3 1 UNK -0.2892 4 N2 3.8438 0.1397 1.0305 N.pl3 1 UNK -0.2892 5 C -0.3662 -0.3396 0.3715 C.ar 1 UNK -0.0095 6 C1 1.0634 -0.1540 0.7546 C.3 1 UNK 0.1297 7 C2 -1.2285 0.7564 0.3377 C.ar 1 UNK -0.0423 8 C3 -0.8404 -1.6104 0.0461 C.ar 1 UNK -0.0554 9 C4 -2.5648 0.5815 -0.0215 C.ar 1 UNK 0.0137 10 C5 -2.1767 -1.7853 -0.3132 C.ar 1 UNK -0.0604 11 C6 -3.0390 -0.6893 -0.3470 C.ar 1 UNK -0.0486 12 C7 3.1865 0.2469 -0.1751 C.cat 1 UNK 0.3768 13 H 3.7110 0.6125 -2.1257 H 1 UNK 0.2546 14 H1 5.0184 0.6011 -1.0309 H 1 UNK 0.2546 15 H2 3.3363 -0.0490 1.8528 H 1 UNK 0.2546 16 H3 4.8211 0.2518 1.0700 H 1 UNK 0.2546 17 H4 1.1325 0.6640 1.4409 H 1 UNK 0.0744 18 H5 1.4048 -1.0658 1.1985 H 1 UNK 0.0744 19 H6 -0.8777 1.6966 0.5785 H 1 UNK 0.0632 20 H7 -0.2025 -2.4212 0.0712 H 1 UNK 0.0621 21 H8 -2.5275 -2.7255 -0.5540 H 1 UNK 0.0618 22 H9 -4.0278 -0.8187 -0.6128 H 1 UNK 0.0628 @BOND 1 1 9 1 2 2 6 1 3 2 12 2 4 3 12 1 5 4 12 1 6 5 6 1 7 5 7 ar 8 5 8 ar 9 7 9 ar 10 8 10 ar 11 9 11 ar 12 10 11 ar 13 3 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBD01445 99 96 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.3214 -1.3955 1.4933 C.3 1 UNK 0.0000 2 C1 -6.7066 -1.9970 1.1822 C.3 1 UNK 0.0000 3 C2 -7.3631 -1.2757 -0.0185 C.3 1 UNK 0.0000 4 C3 -6.4261 -1.3736 -1.2441 C.3 1 UNK 0.0000 5 C4 -5.0379 -0.7847 -0.9261 C.3 1 UNK 0.0000 6 C5 -4.4148 -1.5501 0.2577 C.3 1 UNK 0.0000 7 O -3.1037 -1.0567 0.5495 O.3 1 UNK 0.0000 8 P -1.9272 -1.1751 -0.5294 P.3 1 UNK 0.0000 9 O1 -2.2444 -0.3243 -1.7100 O.2 1 UNK -0.5000 10 O2 -1.7777 -2.6985 -0.9949 O.3 1 UNK -0.5000 11 O3 -0.5536 -0.6822 0.1232 O.3 1 UNK 0.0000 12 C6 0.6194 -0.6511 -0.6921 C.3 1 UNK 0.0000 13 C7 1.7866 -0.0207 0.0911 C.3 1 UNK 0.0000 14 C8 3.1047 -0.3028 -0.6541 C.3 1 UNK 0.0000 15 N 4.2202 0.3251 0.0652 N.4 1 UNK 1.0000 16 C9 5.3899 -0.5644 0.0208 C.3 1 UNK 0.0000 17 C10 6.4444 -0.0905 1.0386 C.3 1 UNK 0.0000 18 N1 7.7836 -0.2956 0.4721 N.4 1 UNK 1.0000 19 C11 8.6974 0.7255 1.0034 C.3 1 UNK 0.0000 20 C12 9.4590 1.3376 -0.1351 C.2 1 UNK 0.0000 21 O4 10.7169 1.2751 -0.1065 O.co2 1 UNK -0.5000 22 O5 8.8003 1.8810 -1.0625 O.co2 1 UNK -0.5000 23 C13 8.2635 -1.6431 0.8146 C.3 1 UNK 0.0000 24 C14 9.4183 -2.0479 -0.0570 C.2 1 UNK 0.0000 25 O6 9.5038 -1.5502 -1.2122 O.co2 1 UNK -0.5000 26 O7 10.2478 -2.8702 0.4155 O.co2 1 UNK -0.5000 27 C15 4.5368 1.6198 -0.5560 C.3 1 UNK 0.0000 28 C16 4.9065 2.6090 0.5104 C.2 1 UNK 0.0000 29 O8 4.0579 2.8572 1.4085 O.co2 1 UNK -0.5000 30 O9 6.0483 3.1384 0.4535 O.co2 1 UNK -0.5000 31 N2 1.5965 1.4288 0.2787 N.4 1 UNK 1.0000 32 C17 1.3601 2.1483 -0.9858 C.3 1 UNK 0.0000 33 C18 2.0501 3.4814 -0.9607 C.2 1 UNK 0.0000 34 O10 1.8667 4.2334 0.0333 O.co2 1 UNK -0.5000 35 O11 2.7836 3.7793 -1.9402 O.co2 1 UNK -0.5000 36 C19 0.6302 1.7071 1.3588 C.3 1 UNK 0.0000 37 C20 -0.5863 2.4872 0.9380 C.2 1 UNK 0.0000 38 O12 -0.6593 3.6959 1.2884 O.co2 1 UNK -0.5000 39 O13 -1.4736 1.8978 0.2641 O.co2 1 UNK -0.5000 40 C21 -8.6890 -1.9448 -0.3881 C.ar 1 UNK 0.0000 41 C22 -9.0993 -3.1256 0.2401 C.ar 1 UNK 0.0000 42 C23 -10.3089 -3.7288 -0.1104 C.ar 1 UNK 0.0000 43 C24 -11.1178 -3.1508 -1.0919 C.ar 1 UNK 0.0000 44 C25 -10.7144 -1.9697 -1.7220 C.ar 1 UNK 0.0000 45 C26 -9.5036 -1.3706 -1.3684 C.ar 1 UNK 0.0000 46 C27 -7.6557 0.1826 0.3537 C.ar 1 UNK 0.0000 47 C28 -8.2293 0.4786 1.5935 C.ar 1 UNK 0.0000 48 C29 -8.5092 1.8018 1.9459 C.ar 1 UNK 0.0000 49 C30 -8.2099 2.8367 1.0560 C.ar 1 UNK 0.0000 50 C31 -7.6344 2.5483 -0.1837 C.ar 1 UNK 0.0000 51 C32 -7.3593 1.2230 -0.5322 C.ar 1 UNK 0.0000 52 O14 17.5388 0.2032 -0.0010 O.3 1 UNK 0.0000 53 Na 20.8655 0.2034 -0.0006 Na 1 UNK 0.0000 54 Na1 -1.3688 -7.6241 -0.0145 Na 1 UNK 0.0000 55 Na2 1.0298 -7.7082 -0.0102 Na 1 UNK 0.0000 56 Gd 5.1481 -7.8122 0.0018 Gd 1 UNK 0.0000 57 H -4.8857 -1.9104 2.3239 H 1 UNK 0.0000 58 H1 -5.4253 -0.3586 1.7362 H 1 UNK 0.0000 59 H2 -7.3356 -1.8913 2.0413 H 1 UNK 0.0000 60 H3 -6.5833 -3.0307 0.9350 H 1 UNK 0.0000 61 H4 -6.8580 -0.8312 -2.0590 H 1 UNK 0.0000 62 H5 -6.3080 -2.4054 -1.5015 H 1 UNK 0.0000 63 H6 -5.1392 0.2490 -0.6689 H 1 UNK 0.0000 64 H7 -4.4055 -0.8781 -1.7841 H 1 UNK 0.0000 65 H8 -4.3307 -2.5843 -0.0037 H 1 UNK 0.0000 66 H9 0.4262 -0.0699 -1.5695 H 1 UNK 0.0000 67 H10 0.8813 -1.6506 -0.9703 H 1 UNK 0.0000 68 H11 1.8214 -0.4613 1.0656 H 1 UNK 0.0000 69 H12 3.0475 0.0996 -1.6439 H 1 UNK 0.0000 70 H13 3.2648 -1.3595 -0.7062 H 1 UNK 0.0000 71 H14 3.9606 0.4824 1.0390 H 1 UNK 0.0000 72 H15 5.8121 -0.5473 -0.9622 H 1 UNK 0.0000 73 H16 5.0857 -1.5607 0.2651 H 1 UNK 0.0000 74 H17 6.3478 -0.6535 1.9434 H 1 UNK 0.0000 75 H18 6.2982 0.9476 1.2529 H 1 UNK 0.0000 76 H19 7.7462 -0.2109 -0.5437 H 1 UNK 0.0000 77 H20 9.3813 0.2726 1.6904 H 1 UNK 0.0000 78 H21 8.1380 1.4820 1.5130 H 1 UNK 0.0000 79 H22 7.4644 -2.3422 0.6817 H 1 UNK 0.0000 80 H23 8.5941 -1.6359 1.8322 H 1 UNK 0.0000 81 H24 3.6825 1.9764 -1.0926 H 1 UNK 0.0000 82 H25 5.3578 1.5001 -1.2316 H 1 UNK 0.0000 83 H26 2.4790 1.8232 0.6044 H 1 UNK 0.0000 84 H27 0.3086 2.2970 -1.1166 H 1 UNK 0.0000 85 H28 1.7506 1.5683 -1.7957 H 1 UNK 0.0000 86 H29 1.1348 2.2642 2.1203 H 1 UNK 0.0000 87 H30 0.2741 0.7555 1.6943 H 1 UNK 0.0000 88 H31 -8.5044 -3.5534 0.9669 H 1 UNK 0.0000 89 H32 -10.6051 -4.6009 0.3552 H 1 UNK 0.0000 90 H33 -12.0123 -3.5952 -1.3516 H 1 UNK 0.0000 91 H34 -11.3106 -1.5413 -2.4473 H 1 UNK 0.0000 92 H35 -9.2082 -0.4982 -1.8338 H 1 UNK 0.0000 93 H36 -8.4475 -0.2847 2.2528 H 1 UNK 0.0000 94 H37 -8.9359 2.0140 2.8613 H 1 UNK 0.0000 95 H38 -8.4141 3.8146 1.3148 H 1 UNK 0.0000 96 H39 -7.4128 3.3124 -0.8411 H 1 UNK 0.0000 97 H40 -6.9349 1.0111 -1.4487 H 1 UNK 0.0000 98 H41 18.5088 0.2032 -0.0010 H 1 UNK 0.0000 99 H42 17.2155 -0.3406 -0.7363 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 40 1 6 3 46 1 7 4 5 1 8 5 6 1 9 6 7 1 10 7 8 1 11 8 9 2 12 8 10 1 13 8 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 13 31 1 18 14 15 1 19 15 16 1 20 15 27 1 21 16 17 1 22 17 18 1 23 18 19 1 24 18 23 1 25 19 20 1 26 20 21 ar 27 20 22 ar 28 23 24 1 29 24 25 ar 30 24 26 ar 31 27 28 1 32 28 29 ar 33 28 30 ar 34 31 32 1 35 31 36 1 36 32 33 1 37 33 34 ar 38 33 35 ar 39 36 37 1 40 37 38 ar 41 37 39 ar 42 40 41 ar 43 40 45 ar 44 41 42 ar 45 42 43 ar 46 43 44 ar 47 44 45 ar 48 46 47 ar 49 46 51 ar 50 47 48 ar 51 48 49 ar 52 49 50 ar 53 50 51 ar 54 1 57 1 55 1 58 1 56 2 59 1 57 2 60 1 58 4 61 1 59 4 62 1 60 5 63 1 61 5 64 1 62 6 65 1 63 12 66 1 64 12 67 1 65 13 68 1 66 14 69 1 67 14 70 1 68 15 71 1 69 16 72 1 70 16 73 1 71 17 74 1 72 17 75 1 73 18 76 1 74 19 77 1 75 19 78 1 76 23 79 1 77 23 80 1 78 27 81 1 79 27 82 1 80 31 83 1 81 32 84 1 82 32 85 1 83 36 86 1 84 36 87 1 85 41 88 1 86 42 89 1 87 43 90 1 88 44 91 1 89 45 92 1 90 47 93 1 91 48 94 1 92 49 95 1 93 50 96 1 94 51 97 1 95 52 98 1 96 52 99 1 @MOLECULE FDBD01446 30 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6521 0.8518 0.5881 N.4 1 UNK 0.2268 2 C -1.5971 -0.2672 -0.3531 C.3 1 UNK -0.0255 3 C1 -1.0038 -1.5193 0.3188 C.3 1 UNK -0.0066 4 C2 0.3862 -1.3229 0.9413 C.3 1 UNK -0.0295 5 C3 -3.0017 -0.5599 -0.8817 C.3 1 UNK -0.0216 6 C4 1.4331 -0.9609 -0.0747 C.2 1 UNK -0.0851 7 C5 2.2080 0.1396 -0.1177 C.2 1 UNK -0.0796 8 C6 -2.1567 2.0492 -0.0650 C.3 1 UNK -0.0446 9 C7 3.2181 0.3148 -1.2211 C.3 1 UNK -0.0440 10 C8 2.1660 1.2748 0.8652 C.3 1 UNK -0.0440 11 H -0.7144 1.0352 0.9452 H 1 UNK 0.2013 12 H1 -2.2806 0.6061 1.3530 H 1 UNK 0.2013 13 H2 -0.9609 0.0000 -1.1709 H 1 UNK 0.0848 14 H3 -0.9311 -2.2899 -0.4200 H 1 UNK 0.0323 15 H4 -1.6614 -1.7664 1.1259 H 1 UNK 0.0323 16 H5 0.6771 -2.2332 1.4225 H 1 UNK 0.0309 17 H6 0.3167 -0.5117 1.6356 H 1 UNK 0.0309 18 H7 -3.6410 -0.8276 -0.0665 H 1 UNK 0.0284 19 H8 -2.9582 -1.3684 -1.5812 H 1 UNK 0.0284 20 H9 -3.3888 0.3115 -1.3673 H 1 UNK 0.0284 21 H10 1.5763 -1.6425 -0.8363 H 1 UNK 0.0571 22 H11 -1.5053 2.3177 -0.8703 H 1 UNK 0.0777 23 H12 -2.1982 2.8508 0.6425 H 1 UNK 0.0777 24 H13 -3.1378 1.8601 -0.4478 H 1 UNK 0.0777 25 H14 3.1839 -0.5324 -1.8738 H 1 UNK 0.0274 26 H15 4.1972 0.3999 -0.7981 H 1 UNK 0.0274 27 H16 2.9907 1.2014 -1.7753 H 1 UNK 0.0274 28 H17 1.4269 1.0728 1.6120 H 1 UNK 0.0274 29 H18 1.9173 2.1809 0.3532 H 1 UNK 0.0274 30 H19 3.1239 1.3794 1.3305 H 1 UNK 0.0274 @BOND 1 1 2 1 2 1 8 1 3 2 3 1 4 2 5 1 5 3 4 1 6 4 6 1 7 6 7 2 8 7 9 1 9 7 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 10 30 1 @MOLECULE FDBD01447 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1936 -0.6746 1.4888 O.3 1 UNK -0.3816 2 O1 -2.8686 1.8727 -0.1387 O.3 1 UNK -0.5033 3 O2 -3.7244 -0.7604 -0.3787 O.3 1 UNK -0.5033 4 N 3.9554 0.8030 -0.2720 N.4 1 UNK 0.2226 5 C 1.7094 0.3703 0.6407 C.3 1 UNK 0.1223 6 C1 2.5752 0.4590 -0.6364 C.3 1 UNK 0.0035 7 C2 0.2511 0.0703 0.3671 C.ar 1 UNK -0.0101 8 C3 2.6070 -0.8559 -1.4177 C.3 1 UNK -0.0190 9 C4 -0.6414 1.1201 0.2400 C.ar 1 UNK -0.0107 10 C5 -0.1567 -1.2469 0.2509 C.ar 1 UNK -0.0522 11 C6 -1.9853 0.8436 -0.0115 C.ar 1 UNK 0.1586 12 C7 -1.5005 -1.5233 -0.0005 C.ar 1 UNK -0.0162 13 C8 -2.4148 -0.4781 -0.1319 C.ar 1 UNK 0.1582 14 H 3.1299 -0.5202 1.6897 H 1 UNK 0.2105 15 H1 -2.5719 2.7577 -0.0564 H 1 UNK 0.2923 16 H2 -4.3449 -0.0641 -0.4683 H 1 UNK 0.2923 17 H3 3.9607 1.6785 0.2513 H 1 UNK 0.1998 18 H4 4.5141 0.9095 -1.1187 H 1 UNK 0.1998 19 H5 4.3501 0.0599 0.3045 H 1 UNK 0.1998 20 H6 1.7809 1.3346 1.0990 H 1 UNK 0.0701 21 H7 2.1342 1.2106 -1.2572 H 1 UNK 0.0876 22 H8 3.0457 -1.6206 -0.8113 H 1 UNK 0.0285 23 H9 3.1884 -0.7285 -2.3069 H 1 UNK 0.0285 24 H10 1.6092 -1.1383 -1.6814 H 1 UNK 0.0285 25 H11 -0.3168 2.0956 0.3302 H 1 UNK 0.0659 26 H12 0.5251 -2.0154 0.3491 H 1 UNK 0.0622 27 H13 -1.8183 -2.5011 -0.0893 H 1 UNK 0.0655 @BOND 1 1 5 1 2 2 11 1 3 3 13 1 4 4 6 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 ar 9 7 10 ar 10 9 11 ar 11 10 12 ar 12 11 13 ar 13 12 13 ar 14 1 14 1 15 2 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 12 27 1 @MOLECULE FDBD01448 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.7627 3.7440 1.3625 Cl 1 UNK -0.0835 2 Cl1 -0.4991 -6.1170 -1.3275 Cl 1 UNK -0.0835 3 Cl2 -7.7872 2.9679 0.2512 Cl 1 UNK -0.0835 4 O 2.5439 1.0000 1.9868 O.3 1 UNK -0.3819 5 N 4.2202 0.7374 -0.1250 N.4 1 UNK 0.2373 6 C 2.7930 0.5702 -0.3899 C.3 1 UNK -0.0010 7 C1 2.0114 0.2345 0.8967 C.3 1 UNK 0.1204 8 C2 0.5554 0.5199 0.7650 C.ar 1 UNK -0.0044 9 C3 -0.3773 -0.4201 0.3552 C.ar 1 UNK -0.0037 10 C4 4.8634 -0.5638 0.0576 C.3 1 UNK -0.0318 11 C5 4.8605 1.4746 -1.2142 C.3 1 UNK -0.0318 12 C6 -1.7469 -0.0723 0.2553 C.ar 1 UNK -0.0078 13 C7 -0.1985 -1.8175 -0.0258 C.ar 1 UNK -0.0091 14 C8 -2.4425 -1.2943 -0.2030 C.2 1 UNK -0.0089 15 C9 -1.4517 -2.3792 -0.3732 C.ar 1 UNK -0.0082 16 C10 6.1559 -0.4093 0.8573 C.3 1 UNK -0.0128 17 C11 4.5553 2.9669 -1.0963 C.3 1 UNK -0.0128 18 C12 0.1087 1.8081 1.0740 C.ar 1 UNK -0.0370 19 C13 -2.1953 1.2015 0.5600 C.ar 1 UNK -0.0350 20 C14 6.8341 -1.7618 1.0782 C.3 1 UNK -0.0511 21 C15 5.2336 3.7596 -2.2141 C.3 1 UNK -0.0511 22 C16 -1.2519 2.1450 0.9726 C.ar 1 UNK 0.0419 23 C17 0.9532 -2.5869 -0.0825 C.ar 1 UNK -0.0520 24 C18 -1.5680 -3.6984 -0.7759 C.ar 1 UNK -0.0351 25 C19 -3.7570 -1.4015 -0.4281 C.2 1 UNK -0.0463 26 C20 0.8421 -3.9201 -0.4886 C.ar 1 UNK -0.0428 27 C21 -0.4050 -4.4696 -0.8316 C.ar 1 UNK 0.0416 28 C22 8.1396 -1.6125 1.8430 C.3 1 UNK -0.0651 29 C23 4.9059 5.2416 -2.1246 C.3 1 UNK -0.0651 30 C24 -4.7491 -0.3263 -0.2609 C.ar 1 UNK -0.0244 31 C25 -5.4049 -0.1659 0.9598 C.ar 1 UNK -0.0532 32 C26 -5.0330 0.5320 -1.3231 C.ar 1 UNK -0.0532 33 C27 -6.3446 0.8524 1.1181 C.ar 1 UNK -0.0428 34 C28 -5.9728 1.5504 -1.1648 C.ar 1 UNK -0.0428 35 C29 -6.6286 1.7107 0.0557 C.ar 1 UNK 0.0410 36 H 3.4923 0.8177 2.0770 H 1 UNK 0.2105 37 H1 4.3269 1.2744 0.7356 H 1 UNK 0.2034 38 H2 2.6614 -0.2252 -1.0935 H 1 UNK 0.0843 39 H3 2.4151 1.4922 -0.7797 H 1 UNK 0.0843 40 H4 2.1221 -0.8143 1.0776 H 1 UNK 0.0698 41 H5 5.0892 -0.9834 -0.9005 H 1 UNK 0.0814 42 H6 4.1981 -1.2086 0.5929 H 1 UNK 0.0814 43 H7 4.4914 1.1118 -2.1507 H 1 UNK 0.0814 44 H8 5.9192 1.3304 -1.1566 H 1 UNK 0.0814 45 H9 5.9284 0.0265 1.8077 H 1 UNK 0.0317 46 H10 6.8234 0.2184 0.3047 H 1 UNK 0.0317 47 H11 4.9102 3.3222 -0.1515 H 1 UNK 0.0317 48 H12 3.4972 3.1040 -1.1775 H 1 UNK 0.0317 49 H13 0.7879 2.5219 1.3810 H 1 UNK 0.0636 50 H14 -3.1950 1.4461 0.4846 H 1 UNK 0.0638 51 H15 7.0374 -2.2082 0.1272 H 1 UNK 0.0264 52 H16 6.1757 -2.3771 1.6551 H 1 UNK 0.0264 53 H17 4.8976 3.3857 -3.1587 H 1 UNK 0.0264 54 H18 6.2925 3.6433 -2.1131 H 1 UNK 0.0264 55 H19 1.8701 -2.1855 0.1689 H 1 UNK 0.0624 56 H20 -2.4851 -4.0994 -1.0270 H 1 UNK 0.0638 57 H21 -4.1064 -2.3187 -0.7471 H 1 UNK 0.0630 58 H22 1.6881 -4.5091 -0.5372 H 1 UNK 0.0632 59 H23 8.8135 -0.9992 1.2820 H 1 UNK 0.0230 60 H24 8.5769 -2.5773 1.9939 H 1 UNK 0.0230 61 H25 7.9472 -1.1559 2.7914 H 1 UNK 0.0230 62 H26 3.8495 5.3799 -2.2235 H 1 UNK 0.0230 63 H27 5.4094 5.7662 -2.9096 H 1 UNK 0.0230 64 H28 5.2282 5.6216 -1.1777 H 1 UNK 0.0230 65 H29 -5.1947 -0.8008 1.7458 H 1 UNK 0.0624 66 H30 -4.5477 0.4135 -2.2261 H 1 UNK 0.0624 67 H31 -6.8298 0.9710 2.0212 H 1 UNK 0.0632 68 H32 -6.1829 2.1853 -1.9508 H 1 UNK 0.0632 @BOND 1 1 22 1 2 2 27 1 3 3 35 1 4 4 7 1 5 5 6 1 6 5 10 1 7 5 11 1 8 6 7 1 9 7 8 1 10 8 9 ar 11 8 18 ar 12 9 12 ar 13 9 13 1 14 10 16 1 15 11 17 1 16 12 14 1 17 12 19 ar 18 13 15 ar 19 13 23 ar 20 14 15 1 21 14 25 2 22 15 24 ar 23 16 20 1 24 17 21 1 25 18 22 ar 26 19 22 ar 27 20 28 1 28 21 29 1 29 23 26 ar 30 24 27 ar 31 25 30 1 32 26 27 ar 33 30 31 ar 34 30 32 ar 35 31 33 ar 36 32 34 ar 37 33 35 ar 38 34 35 ar 39 4 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 11 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 26 58 1 62 28 59 1 63 28 60 1 64 28 61 1 65 29 62 1 66 29 63 1 67 29 64 1 68 31 65 1 69 32 66 1 70 33 67 1 71 34 68 1 @MOLECULE FDBD01449 29 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8659 0.2640 -0.3101 O.3 1 UNK -0.4564 2 O1 -2.5930 -0.0542 1.1908 O.2 1 UNK -0.2512 3 N 1.9665 0.2311 0.0399 N.4 1 UNK 0.2395 4 C 1.1917 -0.9595 -0.5063 C.3 1 UNK 0.0069 5 C1 -0.2388 -0.9722 0.0226 C.3 1 UNK 0.1396 6 C2 1.9617 0.1850 1.5611 C.3 1 UNK -0.0417 7 C3 3.4013 0.1772 -0.4648 C.3 1 UNK -0.0417 8 C4 1.3115 1.5218 -0.4304 C.3 1 UNK -0.0417 9 C5 -1.0839 -2.1282 -0.4967 C.3 1 UNK -0.0226 10 C6 -2.1363 0.4291 0.1636 C.2 1 UNK 0.3044 11 C7 -2.9147 1.3059 -0.7697 C.3 1 UNK 0.0332 12 H 1.6826 -1.8624 -0.2085 H 1 UNK 0.0851 13 H1 1.1592 -0.8838 -1.5731 H 1 UNK 0.0851 14 H2 -0.1735 -1.1063 1.0821 H 1 UNK 0.0785 15 H3 2.4222 -0.7224 1.8919 H 1 UNK 0.0778 16 H4 0.9530 0.2230 1.9159 H 1 UNK 0.0778 17 H5 2.5066 1.0220 1.9450 H 1 UNK 0.0778 18 H6 3.8618 -0.7303 -0.1342 H 1 UNK 0.0778 19 H7 3.9462 1.0142 -0.0808 H 1 UNK 0.0778 20 H8 3.4046 0.2098 -1.5343 H 1 UNK 0.0778 21 H9 0.3028 1.5597 -0.0756 H 1 UNK 0.0778 22 H10 1.3149 1.5544 -1.4999 H 1 UNK 0.0778 23 H11 1.8564 2.3588 -0.0464 H 1 UNK 0.0778 24 H12 -1.1849 -2.0472 -1.5588 H 1 UNK 0.0267 25 H13 -2.0522 -2.0942 -0.0427 H 1 UNK 0.0267 26 H14 -0.6082 -3.0552 -0.2534 H 1 UNK 0.0267 27 H15 -2.2913 1.5965 -1.5893 H 1 UNK 0.0342 28 H16 -3.2458 2.1785 -0.2465 H 1 UNK 0.0342 29 H17 -3.7629 0.7687 -1.1397 H 1 UNK 0.0342 @BOND 1 1 5 1 2 1 10 1 3 2 10 2 4 3 4 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 5 1 9 5 9 1 10 10 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 9 26 1 26 11 27 1 27 11 28 1 28 11 29 1 @MOLECULE FDBD01450 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0212 -0.9419 0.1614 O.3 1 UNK -0.3883 2 O1 5.7504 0.0547 -1.1033 O.2 1 UNK -0.2927 3 C -2.5979 -0.5035 0.1751 C.3 1 UNK -0.0004 4 C1 -1.8122 0.7608 -0.2340 C.3 1 UNK -0.0298 5 C2 -0.4050 0.8179 0.3753 C.3 1 UNK -0.0337 6 C3 0.4014 -0.4358 -0.0871 C.3 1 UNK -0.0288 7 C4 -3.9815 -0.2084 -0.4824 C.3 1 UNK 0.0689 8 C5 -1.8234 -1.7246 -0.3480 C.3 1 UNK -0.0445 9 C6 1.8819 -0.4472 0.4576 C.3 1 UNK -0.0072 10 C7 -2.7830 1.8974 0.0700 C.3 1 UNK -0.0468 11 C8 -0.3761 -1.7541 0.1770 C.3 1 UNK -0.0486 12 C9 -4.1748 1.3114 -0.2318 C.3 1 UNK -0.0235 13 C10 0.3317 2.0983 -0.0395 C.3 1 UNK -0.0459 14 C11 -2.7785 -0.6493 1.7149 C.3 1 UNK -0.0567 15 C12 2.5395 0.9113 0.1823 C.2 1 UNK -0.0601 16 C13 1.7377 2.1388 0.5449 C.3 1 UNK -0.0305 17 C14 2.6642 -1.5754 -0.2762 C.3 1 UNK -0.0367 18 C15 -4.0800 -0.5279 -1.9796 C.3 1 UNK -0.0356 19 C16 1.9359 -0.7094 1.9797 C.3 1 UNK -0.0556 20 C17 4.1740 -1.4633 -0.1333 C.3 1 UNK 0.0107 21 C18 3.7721 1.0589 -0.3317 C.2 1 UNK -0.0194 22 C19 4.6448 -0.1088 -0.5914 C.2 1 UNK 0.1561 23 H -4.9961 -0.7686 1.1155 H 1 UNK 0.2102 24 H1 -1.5382 0.8048 -1.2674 H 1 UNK 0.0310 25 H2 -0.4933 0.8245 1.4416 H 1 UNK 0.0307 26 H3 0.5046 -0.3667 -1.1499 H 1 UNK 0.0312 27 H4 -1.8030 -1.6893 -1.4172 H 1 UNK 0.0272 28 H5 -2.3203 -2.6063 -0.0008 H 1 UNK 0.0272 29 H6 -2.5845 2.7414 -0.5570 H 1 UNK 0.0269 30 H7 -2.6988 2.2437 1.0789 H 1 UNK 0.0269 31 H8 -0.4014 -1.9276 1.2325 H 1 UNK 0.0268 32 H9 0.1352 -2.5336 -0.3482 H 1 UNK 0.0268 33 H10 -4.8276 1.4665 0.6017 H 1 UNK 0.0293 34 H11 -4.6131 1.7867 -1.0844 H 1 UNK 0.0293 35 H12 -0.2172 2.9465 0.3128 H 1 UNK 0.0271 36 H13 0.4078 2.1148 -1.1067 H 1 UNK 0.0271 37 H14 -3.3167 0.1949 2.0924 H 1 UNK 0.0236 38 H15 -1.8179 -0.6986 2.1836 H 1 UNK 0.0236 39 H16 -3.3250 -1.5445 1.9267 H 1 UNK 0.0236 40 H17 1.6666 2.2020 1.6107 H 1 UNK 0.0310 41 H18 2.2392 2.9919 0.1379 H 1 UNK 0.0310 42 H19 2.4192 -1.5347 -1.3170 H 1 UNK 0.0278 43 H20 2.3748 -2.5015 0.1748 H 1 UNK 0.0278 44 H21 -3.9441 -1.5786 -2.1298 H 1 UNK 0.0257 45 H22 -3.3213 0.0092 -2.5096 H 1 UNK 0.0257 46 H23 -5.0432 -0.2372 -2.3437 H 1 UNK 0.0257 47 H24 1.4005 0.0614 2.4936 H 1 UNK 0.0238 48 H25 2.9552 -0.7133 2.3050 H 1 UNK 0.0238 49 H26 1.4894 -1.6578 2.1943 H 1 UNK 0.0238 50 H27 4.6417 -2.2192 -0.7289 H 1 UNK 0.0345 51 H28 4.4360 -1.5922 0.8961 H 1 UNK 0.0345 52 H29 4.1180 2.0063 -0.5502 H 1 UNK 0.0652 @BOND 1 1 7 1 2 2 22 2 3 3 4 1 4 3 7 1 5 3 8 1 6 3 14 1 7 4 5 1 8 4 10 1 9 5 6 1 10 5 13 1 11 6 9 1 12 6 11 1 13 7 12 1 14 7 18 1 15 8 11 1 16 9 15 1 17 9 17 1 18 9 19 1 19 10 12 1 20 13 16 1 21 15 16 1 22 15 21 2 23 17 20 1 24 20 22 1 25 21 22 1 26 1 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 8 27 1 31 8 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 @MOLECULE FDBD01451 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1417 0.7586 0.0490 N.pl3 1 UNK -0.2335 2 N1 2.3540 -1.3744 -0.0438 N.2 1 UNK -0.0837 3 C 1.1844 0.2896 -1.4124 C.3 1 UNK 0.0759 4 C1 -0.0360 0.7744 -0.6928 C.ar 1 UNK -0.0282 5 C2 2.2480 -0.1365 -0.4557 C.2 1 UNK 0.2854 6 C3 -1.0843 -0.0904 -0.3381 C.ar 1 UNK -0.0142 7 C4 4.0245 0.1065 0.9681 C.3 1 UNK 0.1194 8 C5 3.5276 -1.3445 0.8828 C.3 1 UNK 0.1671 9 C6 -2.2118 0.4305 0.3406 C.ar 1 UNK -0.0176 10 C7 -0.0985 2.1332 -0.3827 C.ar 1 UNK -0.0574 11 C8 -1.0383 -1.4606 -0.6421 C.ar 1 UNK -0.0538 12 C9 -2.2577 1.8008 0.6444 C.ar 1 UNK -0.0540 13 C10 -1.2072 2.6454 0.2846 C.ar 1 UNK -0.0609 14 C11 -3.2601 -0.4343 0.6951 C.ar 1 UNK -0.0540 15 C12 -2.0888 -2.3052 -0.2822 C.ar 1 UNK -0.0612 16 C13 -3.1976 -1.7931 0.3852 C.ar 1 UNK -0.0612 17 H 3.1757 1.7145 -0.1842 H 1 UNK 0.2912 18 H1 1.5640 1.0802 -2.0254 H 1 UNK 0.0436 19 H2 0.9100 -0.5553 -2.0088 H 1 UNK 0.0436 20 H3 3.9195 0.4991 1.9579 H 1 UNK 0.0765 21 H4 5.0629 0.2286 0.7406 H 1 UNK 0.0765 22 H5 4.3059 -1.9737 0.5043 H 1 UNK 0.0829 23 H6 3.2465 -1.7000 1.8521 H 1 UNK 0.0829 24 H7 0.6780 2.7590 -0.6483 H 1 UNK 0.0621 25 H8 -0.2190 -1.8468 -1.1368 H 1 UNK 0.0624 26 H9 -3.0770 2.1870 1.1389 H 1 UNK 0.0624 27 H10 -1.2523 3.6507 0.5134 H 1 UNK 0.0618 28 H11 -4.0851 -0.0608 1.1899 H 1 UNK 0.0624 29 H12 -2.0437 -3.3105 -0.5110 H 1 UNK 0.0618 30 H13 -3.9740 -2.4189 0.6510 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 7 1 3 2 5 2 4 2 8 1 5 3 4 1 6 3 5 1 7 4 6 ar 8 4 10 ar 9 6 9 ar 10 6 11 ar 11 7 8 1 12 9 12 ar 13 9 14 ar 14 10 13 ar 15 11 15 ar 16 12 13 ar 17 14 16 ar 18 15 16 ar 19 1 17 1 20 3 18 1 21 3 19 1 22 7 20 1 23 7 21 1 24 8 22 1 25 8 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 16 30 1 @MOLECULE FDBD01452 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4085 -2.4694 0.1113 O.3 1 UNK -0.4586 2 O1 1.5024 2.2269 -1.5810 O.3 1 UNK -0.4646 3 O2 -0.6297 -2.7412 -2.0518 O.2 1 UNK -0.2452 4 O3 3.0608 2.5962 0.0906 O.2 1 UNK -0.2452 5 O4 -4.2815 3.0592 0.6380 O.2 1 UNK -0.3961 6 O5 -3.4323 2.6550 -1.3503 O.2 1 UNK -0.1300 7 N 2.8693 -1.6504 0.5139 N.pl3 1 UNK -0.3088 8 N1 -3.4099 2.5427 -0.1013 N.4 1 UNK 0.0060 9 N2 5.4055 0.5487 0.9249 N.1 1 UNK -0.1895 10 C 0.7108 -0.1391 -0.5604 C.3 1 UNK 0.0517 11 C1 0.6799 -1.6663 -0.3943 C.2 1 UNK 0.0652 12 C2 2.0789 0.4633 -0.2321 C.2 1 UNK 0.0800 13 C3 -0.3477 0.4919 0.2969 C.ar 1 UNK -0.0329 14 C4 1.7228 -2.3403 0.1463 C.2 1 UNK 0.0164 15 C5 3.0535 -0.3042 0.2914 C.2 1 UNK 0.1203 16 C6 -0.5168 -2.3571 -0.9025 C.2 1 UNK 0.3378 17 C7 -1.3743 1.2159 -0.2984 C.ar 1 UNK -0.0275 18 C8 -0.2901 0.3470 1.6781 C.ar 1 UNK -0.0575 19 C9 1.7686 -3.8241 0.3923 C.3 1 UNK -0.0260 20 C10 2.2912 1.8883 -0.5326 C.2 1 UNK 0.3383 21 C11 -2.3571 1.8028 0.4987 C.ar 1 UNK 0.1219 22 C12 -2.6343 -3.1256 -0.2289 C.3 1 UNK 0.0978 23 C13 -1.2727 0.9340 2.4753 C.ar 1 UNK -0.0593 24 C14 -2.3063 1.6618 1.8855 C.ar 1 UNK -0.0316 25 C15 4.3483 0.1652 0.6402 C.1 1 UNK 0.1152 26 C16 -3.5177 -3.2077 1.0066 C.3 1 UNK -0.0280 27 C17 -3.3112 -2.3671 -1.3603 C.3 1 UNK -0.0280 28 C18 1.5978 3.5934 -1.9961 C.3 1 UNK 0.0820 29 H -4.9841 3.5512 0.2608 H 1 UNK 0.3292 30 H1 3.5910 -2.1513 0.9584 H 1 UNK 0.1525 31 H2 0.5161 0.0686 -1.5918 H 1 UNK 0.0452 32 H3 -1.4091 1.3186 -1.3247 H 1 UNK 0.0643 33 H4 0.4757 -0.1921 2.1115 H 1 UNK 0.0621 34 H5 2.7108 -4.0846 0.8274 H 1 UNK 0.0290 35 H6 1.6485 -4.3433 -0.5355 H 1 UNK 0.0290 36 H7 0.9791 -4.0995 1.0599 H 1 UNK 0.0290 37 H8 -2.4471 -4.1233 -0.5671 H 1 UNK 0.0728 38 H9 -1.2350 0.8299 3.5013 H 1 UNK 0.0618 39 H10 -3.0334 2.0960 2.4752 H 1 UNK 0.0640 40 H11 -3.7207 -2.2206 1.3662 H 1 UNK 0.0265 41 H12 -3.0157 -3.7682 1.7674 H 1 UNK 0.0265 42 H13 -4.4381 -3.6921 0.7554 H 1 UNK 0.0265 43 H14 -3.5102 -1.3633 -1.0478 H 1 UNK 0.0265 44 H15 -4.2314 -2.8509 -1.6136 H 1 UNK 0.0265 45 H16 -2.6682 -2.3536 -2.2154 H 1 UNK 0.0265 46 H17 0.9416 3.7612 -2.8244 H 1 UNK 0.0661 47 H18 2.6043 3.8076 -2.2893 H 1 UNK 0.0661 48 H19 1.3189 4.2329 -1.1848 H 1 UNK 0.0661 @BOND 1 1 16 1 2 1 22 1 3 2 20 1 4 2 28 1 5 3 16 2 6 4 20 2 7 5 8 1 8 6 8 2 9 7 14 1 10 7 15 1 11 8 21 1 12 9 25 3 13 10 11 1 14 10 12 1 15 10 13 1 16 11 14 2 17 11 16 1 18 12 15 2 19 12 20 1 20 13 17 ar 21 13 18 ar 22 14 19 1 23 15 25 1 24 17 21 ar 25 18 23 ar 26 21 24 ar 27 22 26 1 28 22 27 1 29 23 24 ar 30 5 29 1 31 7 30 1 32 10 31 1 33 17 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 22 37 1 39 23 38 1 40 24 39 1 41 26 40 1 42 26 41 1 43 26 42 1 44 27 43 1 45 27 44 1 46 27 45 1 47 28 46 1 48 28 47 1 49 28 48 1 @MOLECULE FDBD01453 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7813 -0.8388 0.2033 O.3 1 UNK -0.3760 2 O1 5.8960 -1.8212 -0.8426 O.2 1 UNK -0.4090 3 N 5.5990 -0.4646 -0.9768 N.2 1 UNK -0.0921 4 C -2.3788 -0.2348 0.3671 C.3 1 UNK 0.0136 5 C1 -1.5676 0.8326 -0.4032 C.3 1 UNK -0.0286 6 C2 -0.2383 1.1735 0.2755 C.3 1 UNK -0.0339 7 C3 0.6274 -0.1294 0.3732 C.3 1 UNK -0.0314 8 C4 -3.6810 -0.2712 -0.4925 C.3 1 UNK 0.1319 9 C5 -1.5409 -1.5263 0.4231 C.3 1 UNK -0.0433 10 C6 -2.5798 1.9513 -0.6380 C.3 1 UNK -0.0458 11 C7 -0.1494 -1.2883 1.0398 C.3 1 UNK -0.0488 12 C8 1.9679 0.2052 1.0824 C.3 1 UNK -0.0161 13 C9 -3.9323 1.2281 -0.8109 C.3 1 UNK -0.0118 14 C10 0.5196 2.2925 -0.4661 C.3 1 UNK -0.0460 15 C11 -2.7244 0.1826 1.8268 C.3 1 UNK -0.0464 16 C12 1.8903 2.5666 0.1593 C.3 1 UNK -0.0309 17 C13 2.6609 1.2776 0.2585 C.2 1 UNK -0.0644 18 C14 2.9048 -0.9820 1.3584 C.3 1 UNK -0.0407 19 C15 -3.4833 -0.9181 2.5193 C.3 1 UNK -0.0646 20 C16 -3.5273 -1.0253 -1.7529 C.1 1 UNK -0.0704 21 C17 3.6668 -1.4187 0.1199 C.3 1 UNK -0.0067 22 C18 3.8128 1.0954 -0.4054 C.2 1 UNK -0.0378 23 C19 4.4418 -0.2484 -0.4407 C.2 1 UNK 0.0799 24 C20 -3.4028 -1.6382 -2.7775 C.1 1 UNK -0.1163 25 H -4.9129 -0.3666 1.0403 H 1 UNK 0.2114 26 H1 6.7031 -2.1594 -1.1774 H 1 UNK 0.3278 27 H2 -1.1838 0.5141 -1.3499 H 1 UNK 0.0310 28 H3 -0.4385 1.5474 1.2579 H 1 UNK 0.0307 29 H4 0.8557 -0.4836 -0.6103 H 1 UNK 0.0309 30 H5 -1.4179 -1.9011 -0.5715 H 1 UNK 0.0272 31 H6 -2.0595 -2.2288 1.0415 H 1 UNK 0.0272 32 H7 -2.3326 2.5045 -1.5199 H 1 UNK 0.0269 33 H8 -2.5980 2.6556 0.1673 H 1 UNK 0.0269 34 H9 -0.2729 -1.0609 2.0780 H 1 UNK 0.0268 35 H10 0.4210 -2.1805 0.8864 H 1 UNK 0.0268 36 H11 1.7246 0.5443 2.0677 H 1 UNK 0.0349 37 H12 -4.6558 1.6325 -0.1342 H 1 UNK 0.0303 38 H13 -4.3108 1.3523 -1.8040 H 1 UNK 0.0303 39 H14 -0.0633 3.1889 -0.4279 H 1 UNK 0.0271 40 H15 0.6739 1.9749 -1.4761 H 1 UNK 0.0271 41 H16 -3.3252 1.0678 1.8079 H 1 UNK 0.0269 42 H17 -1.8155 0.3677 2.3603 H 1 UNK 0.0269 43 H18 1.7602 2.9809 1.1372 H 1 UNK 0.0310 44 H19 2.4299 3.2597 -0.4517 H 1 UNK 0.0310 45 H20 2.3204 -1.8062 1.7106 H 1 UNK 0.0275 46 H21 3.6215 -0.6689 2.0886 H 1 UNK 0.0275 47 H22 -4.3943 -1.1097 1.9918 H 1 UNK 0.0230 48 H23 -3.7077 -0.6203 3.5222 H 1 UNK 0.0230 49 H24 -2.8872 -1.8065 2.5360 H 1 UNK 0.0230 50 H25 2.9758 -1.7731 -0.6162 H 1 UNK 0.0329 51 H26 4.3474 -2.2021 0.3806 H 1 UNK 0.0329 52 H27 4.2606 1.8885 -0.8907 H 1 UNK 0.0636 53 H28 -3.2997 -2.1457 -3.6259 H 1 UNK 0.1229 @BOND 1 1 8 1 2 2 3 1 3 3 23 2 4 4 5 1 5 4 8 1 6 4 9 1 7 4 15 1 8 5 6 1 9 5 10 1 10 6 7 1 11 6 14 1 12 7 11 1 13 7 12 1 14 8 13 1 15 8 20 1 16 9 11 1 17 10 13 1 18 12 17 1 19 12 18 1 20 14 16 1 21 15 19 1 22 16 17 1 23 17 22 2 24 18 21 1 25 20 24 3 26 21 23 1 27 22 23 1 28 1 25 1 29 2 26 1 30 5 27 1 31 6 28 1 32 7 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 24 53 1 @MOLECULE FDBD01454 33 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.3002 0.4848 -0.8625 N.4 1 UNK 0.2268 2 C 0.5234 -0.3335 -0.1981 C.3 1 UNK -0.0360 3 C1 0.9037 0.7162 0.8550 C.3 1 UNK -0.0500 4 C2 1.6861 -1.3035 -0.4474 C.3 1 UNK -0.0500 5 C3 -0.7317 -1.0937 0.2266 C.3 1 UNK -0.0072 6 C4 2.1866 1.4535 0.4783 C.3 1 UNK -0.0528 7 C5 2.9679 -0.5628 -0.8218 C.3 1 UNK -0.0528 8 C6 3.3377 0.4857 0.2228 C.3 1 UNK -0.0530 9 C7 -1.9658 -0.1949 0.3890 C.3 1 UNK -0.0255 10 C8 -3.1695 -1.0233 0.8361 C.3 1 UNK -0.0216 11 C9 -3.4383 1.3714 -0.6782 C.3 1 UNK -0.0446 12 H -2.5300 -0.2121 -1.5709 H 1 UNK 0.2013 13 H1 -1.4972 1.0395 -1.1590 H 1 UNK 0.2013 14 H2 0.3131 0.1763 -1.1150 H 1 UNK 0.0303 15 H3 1.0480 0.2274 1.7958 H 1 UNK 0.0268 16 H4 0.1114 1.4330 0.9134 H 1 UNK 0.0268 17 H5 1.4214 -1.9644 -1.2462 H 1 UNK 0.0268 18 H6 1.8666 -1.8477 0.4560 H 1 UNK 0.0268 19 H7 -0.5366 -1.5736 1.1628 H 1 UNK 0.0322 20 H8 -0.9530 -1.7953 -0.5504 H 1 UNK 0.0322 21 H9 2.4568 2.1106 1.2783 H 1 UNK 0.0265 22 H10 2.0047 2.0016 -0.4225 H 1 UNK 0.0265 23 H11 2.8256 -0.0779 -1.7649 H 1 UNK 0.0265 24 H12 3.7631 -1.2768 -0.8746 H 1 UNK 0.0265 25 H13 3.5855 -0.0089 1.1387 H 1 UNK 0.0265 26 H14 4.1710 1.0464 -0.1460 H 1 UNK 0.0265 27 H15 -1.7302 0.5399 1.1302 H 1 UNK 0.0848 28 H16 -3.3967 -1.7545 0.0887 H 1 UNK 0.0284 29 H17 -4.0135 -0.3803 0.9742 H 1 UNK 0.0284 30 H18 -2.9412 -1.5152 1.7585 H 1 UNK 0.0284 31 H19 -4.2882 0.8008 -0.3668 H 1 UNK 0.0777 32 H20 -3.6590 1.8651 -1.6015 H 1 UNK 0.0777 33 H21 -3.2050 2.1006 0.0692 H 1 UNK 0.0777 @BOND 1 1 9 1 2 1 11 1 3 2 3 1 4 2 4 1 5 2 5 1 6 3 6 1 7 4 7 1 8 5 9 1 9 6 8 1 10 7 8 1 11 9 10 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 11 33 1 @MOLECULE FDBD01456 38 38 0 0 0 SMALL GASTEIGER @ATOM 1 P 3.9676 -0.0236 -0.0575 P.3 1 UNK -0.0108 2 O 0.1920 -0.0173 0.8838 O.3 1 UNK -0.4654 3 O1 2.5614 -0.0087 0.7407 O.3 1 UNK -0.3308 4 O2 3.8632 1.2147 -1.0937 O.3 1 UNK -0.5769 5 O3 3.8785 -1.3205 -1.0209 O.3 1 UNK -0.5769 6 O4 5.1905 0.0073 0.8127 O.2 1 UNK -0.6376 7 C -0.9742 2.5142 0.3205 C.3 1 UNK -0.0181 8 C1 -1.0568 -2.5081 0.3182 C.3 1 UNK -0.0181 9 C2 -1.6551 1.2219 0.0105 C.ar 1 UNK -0.0028 10 C3 -1.6947 -1.1939 0.0092 C.ar 1 UNK -0.0028 11 C4 -1.0432 0.0035 0.3053 C.ar 1 UNK 0.1304 12 C5 -2.9185 1.2430 -0.5802 C.ar 1 UNK -0.0548 13 C6 -2.9582 -1.1727 -0.5816 C.ar 1 UNK -0.0548 14 C7 -1.7580 3.3610 1.3401 C.3 1 UNK -0.0585 15 C8 -0.6903 3.3463 -0.9436 C.3 1 UNK -0.0585 16 C9 -0.8007 -3.3481 -0.9466 C.3 1 UNK -0.0585 17 C10 -1.8679 -3.3294 1.3371 C.3 1 UNK -0.0585 18 C11 -3.5700 0.0458 -0.8763 C.ar 1 UNK -0.0610 19 C12 1.3345 -0.0354 0.0223 C.3 1 UNK 0.1933 20 H -0.0369 2.2442 0.7604 H 1 UNK 0.0345 21 H1 -0.1112 -2.2694 0.7583 H 1 UNK 0.0345 22 H2 -3.3712 2.1444 -0.7982 H 1 UNK 0.0622 23 H3 -3.4403 -2.0585 -0.8007 H 1 UNK 0.0622 24 H4 -2.7009 3.6427 0.9200 H 1 UNK 0.0235 25 H5 -1.1973 4.2403 1.5795 H 1 UNK 0.0235 26 H6 -1.9205 2.7885 2.2293 H 1 UNK 0.0235 27 H7 -1.6159 3.6278 -1.4007 H 1 UNK 0.0235 28 H8 -0.1151 2.7636 -1.6324 H 1 UNK 0.0235 29 H9 -0.1426 4.2258 -0.6762 H 1 UNK 0.0235 30 H10 -1.7352 -3.5985 -1.4037 H 1 UNK 0.0235 31 H11 -0.2823 -4.2454 -0.6799 H 1 UNK 0.0235 32 H12 -0.2066 -2.7842 -1.6350 H 1 UNK 0.0235 33 H13 -2.8196 -3.5796 0.9168 H 1 UNK 0.0235 34 H14 -2.0114 -2.7525 2.2268 H 1 UNK 0.0235 35 H15 -1.3364 -4.2268 1.5758 H 1 UNK 0.0235 36 H16 -4.5047 0.0615 -1.3134 H 1 UNK 0.0618 37 H17 1.2940 0.8204 -0.6187 H 1 UNK 0.1019 38 H18 1.3054 -0.9480 -0.5356 H 1 UNK 0.1019 @BOND 1 1 3 1 2 1 4 1 3 1 5 1 4 1 6 2 5 2 11 1 6 2 19 1 7 3 19 1 8 7 9 1 9 7 14 1 10 7 15 1 11 8 10 1 12 8 16 1 13 8 17 1 14 9 11 ar 15 9 12 ar 16 10 11 ar 17 10 13 ar 18 12 18 ar 19 13 18 ar 20 7 20 1 21 8 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 14 25 1 26 14 26 1 27 15 27 1 28 15 28 1 29 15 29 1 30 16 30 1 31 16 31 1 32 16 32 1 33 17 33 1 34 17 34 1 35 17 35 1 36 18 36 1 37 19 37 1 38 19 38 1 @MOLECULE FDBD01457 63 66 0 0 0 SMALL GASTEIGER @ATOM 1 P -6.1407 -1.9638 -0.7405 P.3 1 UNK -0.0092 2 F 1.5893 -3.2241 2.4465 F 1 UNK -0.2055 3 F1 2.0393 -3.2104 -1.7656 F 1 UNK -0.1659 4 F2 4.1877 -3.5064 -1.7863 F 1 UNK -0.1659 5 F3 3.1102 -3.5138 0.1025 F 1 UNK -0.1659 6 F4 5.9769 2.3420 0.5777 F 1 UNK -0.1659 7 F5 6.0189 0.5672 1.8237 F 1 UNK -0.1659 8 F6 7.0838 0.5867 -0.0722 F 1 UNK -0.1659 9 O -0.2043 3.7546 -0.4108 O.3 1 UNK -0.3409 10 O1 0.3852 1.6324 -1.2636 O.3 1 UNK -0.3385 11 O2 -7.2006 0.9914 -0.2599 O.2 1 UNK -0.2198 12 O3 -7.5655 -2.2175 -0.0069 O.3 1 UNK -0.5810 13 O4 -6.5989 -1.5186 -2.2331 O.3 1 UNK -0.5810 14 O5 -5.2260 -3.1626 -0.7306 O.2 1 UNK -0.6413 15 N -2.0086 1.7514 0.5740 N.4 1 UNK 0.2544 16 N1 -4.2594 -0.5208 0.5169 N.ar 1 UNK -0.1688 17 N2 -5.1760 1.5137 0.7637 N.ar 1 UNK -0.1518 18 N3 -5.5024 -0.5808 -0.0341 N.ar 1 UNK -0.0951 19 C -0.5838 1.7899 0.9962 C.3 1 UNK 0.0578 20 C1 0.2933 2.4499 -0.0986 C.3 1 UNK 0.2078 21 C2 -2.4553 3.1060 0.1985 C.3 1 UNK -0.0064 22 C3 -1.5530 3.7041 -0.8710 C.3 1 UNK 0.0907 23 C4 -2.8876 1.2434 1.6355 C.3 1 UNK 0.0721 24 C5 0.0018 0.4375 1.3874 C.ar 1 UNK 0.0053 25 C6 1.6260 1.8173 -1.9264 C.3 1 UNK 0.0841 26 C7 -4.1286 0.7545 0.9766 C.ar 1 UNK 0.3146 27 C8 0.9343 0.3543 2.4215 C.ar 1 UNK -0.0504 28 C9 -0.3942 -0.7164 0.7110 C.ar 1 UNK -0.0504 29 C10 2.6427 0.8564 -1.3578 C.ar 1 UNK -0.0180 30 C11 1.4334 1.6260 -3.4267 C.3 1 UNK -0.0344 31 C12 1.4705 -0.8826 2.7793 C.ar 1 UNK -0.0260 32 C13 0.1420 -1.9533 1.0688 C.ar 1 UNK -0.0260 33 C14 3.7728 1.3442 -0.7017 C.ar 1 UNK -0.0445 34 C15 2.4516 -0.5192 -1.4884 C.ar 1 UNK -0.0445 35 C16 1.0744 -2.0364 2.1029 C.ar 1 UNK 0.1234 36 C17 -6.0791 0.6726 0.1164 C.ar 1 UNK 0.4313 37 C18 4.7120 0.4565 -0.1764 C.ar 1 UNK 0.0557 38 C19 3.3907 -1.4069 -0.9632 C.ar 1 UNK 0.0557 39 C20 4.5208 -0.9190 -0.3072 C.ar 1 UNK -0.0385 40 C21 3.1863 -2.8776 -1.1027 C.3 1 UNK 0.4174 41 C22 5.9205 0.9781 0.5248 C.3 1 UNK 0.4174 42 H -2.0692 1.1174 -0.2228 H 1 UNK 0.2049 43 H1 -3.5955 -1.2457 0.5716 H 1 UNK 0.3364 44 H2 -5.2968 2.4604 1.0055 H 1 UNK 0.3029 45 H3 -0.5733 2.3818 1.8875 H 1 UNK 0.0955 46 H4 1.2865 2.5518 0.2861 H 1 UNK 0.0974 47 H5 -2.4338 3.7337 1.0648 H 1 UNK 0.0837 48 H6 -3.4487 3.0396 -0.1935 H 1 UNK 0.0837 49 H7 -1.6025 3.0998 -1.7526 H 1 UNK 0.0614 50 H8 -1.8835 4.6983 -1.0883 H 1 UNK 0.0614 51 H9 -3.1221 2.0274 2.3249 H 1 UNK 0.0942 52 H10 -2.4106 0.4570 2.1822 H 1 UNK 0.0942 53 H11 1.9909 2.8110 -1.7701 H 1 UNK 0.0644 54 H12 1.2275 1.2080 2.9218 H 1 UNK 0.0623 55 H13 -1.0839 -0.6549 -0.0542 H 1 UNK 0.0623 56 H14 1.0679 0.6384 -3.6163 H 1 UNK 0.0258 57 H15 2.3696 1.7620 -3.9267 H 1 UNK 0.0258 58 H16 0.7275 2.3434 -3.7900 H 1 UNK 0.0258 59 H17 2.1603 -0.9441 3.5445 H 1 UNK 0.0646 60 H18 -0.1511 -2.8070 0.5685 H 1 UNK 0.0646 61 H19 3.9141 2.3619 -0.6049 H 1 UNK 0.0627 62 H20 1.6154 -0.8802 -1.9736 H 1 UNK 0.0627 63 H21 5.2156 -1.5757 0.0814 H 1 UNK 0.0629 @BOND 1 1 12 1 2 1 13 1 3 1 14 2 4 1 18 1 5 2 35 1 6 3 40 1 7 4 40 1 8 5 40 1 9 6 41 1 10 7 41 1 11 8 41 1 12 9 20 1 13 9 22 1 14 10 20 1 15 10 25 1 16 11 36 2 17 15 19 1 18 15 21 1 19 15 23 1 20 16 18 ar 21 16 26 ar 22 17 26 ar 23 17 36 ar 24 18 36 ar 25 19 20 1 26 19 24 1 27 21 22 1 28 23 26 1 29 24 27 ar 30 24 28 ar 31 25 29 1 32 25 30 1 33 27 31 ar 34 28 32 ar 35 29 33 ar 36 29 34 ar 37 31 35 ar 38 32 35 ar 39 33 37 ar 40 34 38 ar 41 37 39 ar 42 37 41 1 43 38 39 ar 44 38 40 1 45 15 42 1 46 16 43 1 47 17 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 25 53 1 57 27 54 1 58 28 55 1 59 30 56 1 60 30 57 1 61 30 58 1 62 31 59 1 63 32 60 1 64 33 61 1 65 34 62 1 66 39 63 1 @MOLECULE FDBD01458 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.9244 2.1106 -1.6625 C.3 1 UNK -0.0587 2 C1 -3.6943 3.3909 -1.7301 C.3 1 UNK -0.0567 3 C2 -6.0716 2.1709 -0.5424 C.3 1 UNK -0.0356 4 C3 0.0160 -0.7244 -1.0903 C.3 1 UNK -0.0491 5 C4 -1.4441 -0.4781 -0.6678 C.3 1 UNK -0.0494 6 C5 -1.1588 3.3268 0.0573 C.3 1 UNK -0.0488 7 C6 -3.6105 0.7473 1.0248 C.3 1 UNK -0.0468 8 C7 -2.6010 3.5448 0.5512 C.3 1 UNK -0.0445 9 C8 -4.7366 1.6826 1.5230 C.3 1 UNK -0.0235 10 C9 2.4246 -0.2774 -0.5848 C.3 1 UNK -0.0051 11 C10 1.5491 2.3754 0.7625 C.3 1 UNK -0.0186 12 C11 4.1588 2.5129 1.1144 C.ar 1 UNK 0.0258 13 C12 2.9934 1.9030 0.6614 C.ar 1 UNK -0.0065 14 C13 0.9728 0.0639 -0.1732 C.3 1 UNK -0.0296 15 C14 -1.7623 1.0267 -0.7599 C.3 1 UNK -0.0343 16 C15 -0.8110 1.8274 0.1538 C.3 1 UNK -0.0319 17 C16 -3.2375 1.2714 -0.3770 C.3 1 UNK -0.0298 18 C17 3.3801 0.7156 0.0624 C.ar 1 UNK 0.0662 19 C18 0.6659 1.5861 -0.2341 C.3 1 UNK -0.0217 20 C19 -3.6079 2.7645 -0.3242 C.3 1 UNK -0.0004 21 C20 -4.9706 2.7088 0.3940 C.3 1 UNK 0.0689 22 N 5.1672 1.6783 0.7782 N.ar 1 UNK -0.2842 23 N1 4.7165 0.5906 0.1457 N.ar 1 UNK -0.1786 24 O -5.3520 3.9834 0.9201 O.3 1 UNK -0.3883 25 H 1.9477 1.9408 -1.9250 H 1 UNK 0.0235 26 H1 0.7157 3.1594 -1.7006 H 1 UNK 0.0235 27 H2 0.2890 1.5952 -2.3521 H 1 UNK 0.0235 28 H3 -2.7217 3.4018 -2.1761 H 1 UNK 0.0236 29 H4 -4.0622 4.3926 -1.6522 H 1 UNK 0.0236 30 H5 -4.3589 2.8131 -2.3378 H 1 UNK 0.0236 31 H6 -5.7763 1.2182 -0.9298 H 1 UNK 0.0257 32 H7 -6.2173 2.8555 -1.3518 H 1 UNK 0.0257 33 H8 -6.9851 2.0658 0.0047 H 1 UNK 0.0257 34 H9 0.1507 -0.4033 -2.1020 H 1 UNK 0.0268 35 H10 0.2331 -1.7689 -1.0081 H 1 UNK 0.0268 36 H11 -1.5842 -0.8107 0.3395 H 1 UNK 0.0268 37 H12 -2.0984 -1.0200 -1.3183 H 1 UNK 0.0268 38 H13 -0.4831 3.8908 0.6657 H 1 UNK 0.0268 39 H14 -1.0740 3.6509 -0.9589 H 1 UNK 0.0268 40 H15 -3.9599 -0.2624 0.9668 H 1 UNK 0.0269 41 H16 -2.7702 0.7462 1.6872 H 1 UNK 0.0269 42 H17 -2.8328 4.5884 0.5060 H 1 UNK 0.0272 43 H18 -2.6752 3.1886 1.5575 H 1 UNK 0.0272 44 H19 -4.4358 2.1805 2.4211 H 1 UNK 0.0293 45 H20 -5.6290 1.1360 1.7460 H 1 UNK 0.0293 46 H21 2.5168 -0.2198 -1.6493 H 1 UNK 0.0332 47 H22 2.6647 -1.2683 -0.2601 H 1 UNK 0.0332 48 H23 1.5000 3.4188 0.5307 H 1 UNK 0.0320 49 H24 1.1927 2.2089 1.7576 H 1 UNK 0.0320 50 H25 4.2372 3.4168 1.6061 H 1 UNK 0.0826 51 H26 0.8359 -0.2177 0.8500 H 1 UNK 0.0310 52 H27 -1.6141 1.3610 -1.7655 H 1 UNK 0.0306 53 H28 -0.9373 1.4961 1.1633 H 1 UNK 0.0309 54 H29 -3.7627 0.7479 -1.1484 H 1 UNK 0.0310 55 H30 6.1164 1.8503 0.9749 H 1 UNK 0.1882 56 H31 -6.2117 3.9064 1.3627 H 1 UNK 0.2102 @BOND 1 19 1 1 2 20 2 1 3 21 3 1 4 5 4 1 5 4 14 1 6 15 5 1 7 6 8 1 8 16 6 1 9 7 9 1 10 17 7 1 11 8 20 1 12 9 21 1 13 14 10 1 14 10 18 1 15 11 13 1 16 19 11 1 17 13 12 ar 18 12 22 ar 19 18 13 ar 20 14 19 1 21 15 16 1 22 15 17 1 23 16 19 1 24 17 20 1 25 18 23 ar 26 20 21 1 27 21 24 1 28 22 23 ar 29 1 25 1 30 1 26 1 31 1 27 1 32 2 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 3 33 1 38 4 34 1 39 4 35 1 40 5 36 1 41 5 37 1 42 6 38 1 43 6 39 1 44 7 40 1 45 7 41 1 46 8 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 11 49 1 54 12 50 1 55 14 51 1 56 15 52 1 57 16 53 1 58 17 54 1 59 22 55 1 60 24 56 1 @MOLECULE FDBD01460 9 7 0 0 0 SMALL USER_CHARGES @ATOM 1 Ca -1.7182 -1.0823 -0.2337 Ca 1 UNK 0.0000 2 O -0.2654 1.1438 0.3400 O.3 1 UNK 0.0000 3 O1 1.6502 1.2269 -0.2264 O.3 1 UNK 0.0000 4 C 0.6523 0.5415 -0.2314 C.3 1 UNK 0.0000 5 O2 0.8759 -0.5088 0.3514 O.3 1 UNK 0.0000 6 H -0.5572 1.9720 0.0130 H 1 UNK 0.0000 7 H1 1.6419 2.0695 -0.6363 H 1 UNK 0.0000 8 H2 0.3675 0.3344 -1.2418 H 1 UNK 0.0000 9 H3 1.1382 -0.4988 1.2509 H 1 UNK 0.0000 @BOND 1 2 4 1 2 4 3 1 3 4 5 1 4 2 6 1 5 3 7 1 6 4 8 1 7 5 9 1 @MOLECULE FDBD01461 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl 11.7684 0.3871 -0.5423 Cl 1 UNK -0.0758 2 S 6.5106 2.2093 -0.3201 S.O2 1 UNK 0.0757 3 S1 9.2378 -0.9278 0.4856 S.2 1 UNK -0.0763 4 O 6.5419 2.8458 -1.6226 O.2 1 UNK -0.1497 5 O1 6.4938 3.0370 0.8697 O.2 1 UNK -0.1497 6 O2 6.4112 -1.6070 1.5227 O.3 1 UNK -0.8269 7 O3 4.1283 -2.0020 0.7858 O.2 1 UNK -0.2684 8 N 5.1269 1.1619 -0.2600 N.pl3 1 UNK -0.2019 9 N1 2.8843 -0.3785 -0.1153 N.am 1 UNK -0.2653 10 N2 0.6556 -0.5026 -0.7294 N.ar 1 UNK -0.2401 11 C 7.8921 1.1414 -0.2106 C.ar 1 UNK 0.1234 12 C1 5.1448 -0.0591 0.2428 C.2 1 UNK 0.1010 13 C2 7.7587 -0.1223 0.3469 C.ar 1 UNK 0.0292 14 C3 6.4104 -0.6550 0.7586 C.2 1 UNK -0.0965 15 C4 9.2112 1.4370 -0.5828 C.ar 1 UNK -0.0089 16 C5 3.9095 1.7633 -0.7806 C.3 1 UNK 0.0237 17 C6 4.0357 -0.8259 0.3083 C.2 1 UNK 0.2639 18 C7 10.0456 0.3669 -0.2395 C.ar 1 UNK 0.0805 19 C8 1.7099 -1.0542 -0.0918 C.ar 1 UNK 0.1251 20 C9 1.5596 -2.2801 0.5650 C.ar 1 UNK -0.0215 21 C10 0.3210 -2.9244 0.5528 C.ar 1 UNK -0.0571 22 C11 -0.5519 -1.1047 -0.7565 C.ar 1 UNK 0.0297 23 C12 -0.7504 -2.3303 -0.1168 C.ar 1 UNK -0.0435 24 H 2.8680 0.5335 -0.4858 H 1 UNK 0.1566 25 H1 9.5195 2.3095 -1.0397 H 1 UNK 0.0657 26 H2 4.1226 2.7500 -1.1355 H 1 UNK 0.0446 27 H3 3.1763 1.8146 -0.0030 H 1 UNK 0.0446 28 H4 3.5338 1.1678 -1.5863 H 1 UNK 0.0446 29 H5 2.3607 -2.7064 1.0564 H 1 UNK 0.0652 30 H6 0.1988 -3.8295 1.0333 H 1 UNK 0.0619 31 H7 -1.3361 -0.6553 -1.2546 H 1 UNK 0.0830 32 H8 -1.6744 -2.7895 -0.1387 H 1 UNK 0.0633 @BOND 1 18 1 1 2 2 4 2 3 2 5 2 4 8 2 1 5 2 11 1 6 13 3 ar 7 3 18 ar 8 14 6 0 9 17 7 2 10 12 8 1 11 8 16 1 12 17 9 am 13 9 19 1 14 19 10 ar 15 10 22 ar 16 11 13 ar 17 11 15 ar 18 12 14 2 19 12 17 0 20 13 14 1 21 15 18 ar 22 19 20 ar 23 20 21 ar 24 21 23 ar 25 22 23 ar 26 9 24 1 27 15 25 1 28 16 26 1 29 16 27 1 30 16 28 1 31 20 29 1 32 21 30 1 33 22 31 1 34 23 32 1 @MOLECULE FDBD01462 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.2991 -2.1848 0.3841 S.O2 1 UNK 0.0766 2 O -0.7039 -3.5281 0.0135 O.2 1 UNK -0.1498 3 O1 0.2792 -1.9417 1.6917 O.2 1 UNK -0.1498 4 N 2.5404 0.0561 -0.1781 N.4 1 UNK -0.0547 5 N1 0.7244 -1.5721 -0.8441 N.3 1 UNK -0.1592 6 N2 3.8574 0.0758 0.1164 N.4 1 UNK -0.1631 7 N3 -5.1073 1.2731 -0.1458 N.3 1 UNK -0.3580 8 C 2.0779 -1.1978 -0.4831 C.3 1 UNK 0.3211 9 C1 -1.7307 -1.1560 0.2267 C.3 1 UNK 0.1088 10 C2 1.7982 1.2227 -0.1542 C.3 1 UNK 0.2397 11 C3 3.1575 -2.0408 -0.3809 C.3 1 UNK 0.0514 12 C4 -2.7515 -1.5475 -0.6205 C.3 1 UNK -0.0333 13 C5 -1.7988 0.0190 0.9529 C.3 1 UNK -0.0333 14 C6 4.2252 -1.2021 -0.0089 C.3 1 UNK 0.0686 15 C7 -3.8791 -0.7360 -0.7456 C.3 1 UNK -0.0392 16 C8 -2.9266 0.8304 0.8280 C.3 1 UNK -0.0392 17 C9 0.6989 1.3675 -1.0006 C.3 1 UNK 0.0125 18 C10 2.1496 2.2552 0.7154 C.3 1 UNK 0.0125 19 C11 -3.9667 0.4529 -0.0213 C.3 1 UNK 0.0247 20 C12 -0.0489 2.5448 -0.9772 C.3 1 UNK -0.0555 21 C13 1.4016 3.4323 0.7389 C.3 1 UNK -0.0555 22 C14 0.3023 3.5772 -0.1074 C.3 1 UNK -0.0613 23 H 0.4029 -1.4766 -1.7697 H 1 UNK 0.1795 24 H1 4.4146 0.8485 0.3646 H 1 UNK 0.2364 25 H2 -5.8418 1.0072 -0.7451 H 1 UNK 0.1423 26 H3 -5.1690 2.1115 0.3666 H 1 UNK 0.1423 27 H4 3.1807 -3.0601 -0.5409 H 1 UNK 0.0716 28 H5 -2.6798 -2.4285 -1.1531 H 1 UNK 0.0638 29 H6 -1.0253 0.2920 1.5791 H 1 UNK 0.0638 30 H7 5.1879 -1.5383 0.1498 H 1 UNK 0.0865 31 H8 -4.6486 -1.0152 -1.3741 H 1 UNK 0.0636 32 H9 -2.9914 1.7099 1.3639 H 1 UNK 0.0636 33 H10 0.4389 0.6037 -1.6440 H 1 UNK 0.0684 34 H11 2.9630 2.1482 1.3414 H 1 UNK 0.0684 35 H12 -0.8621 2.6520 -1.6035 H 1 UNK 0.0620 36 H13 1.6615 4.1960 1.3825 H 1 UNK 0.0620 37 H14 -0.2511 4.4481 -0.0900 H 1 UNK 0.0618 @BOND 1 1 2 2 2 1 3 2 3 1 5 1 4 1 9 1 5 4 6 1 6 4 8 1 7 4 10 1 8 5 8 1 9 6 14 1 10 7 19 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 17 1 15 10 18 1 16 11 14 1 17 12 15 1 18 13 16 1 19 15 19 1 20 16 19 1 21 17 20 1 22 18 21 1 23 20 22 1 24 21 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 7 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 20 35 1 38 21 36 1 39 22 37 1 @MOLECULE FDBD01463 49 52 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.6191 0.6254 -0.4908 O.3 1 UNK -0.3724 2 O1 6.1982 0.1384 0.8871 O.2 1 UNK -0.2927 3 C -2.1737 0.3433 -0.2533 C.3 1 UNK 0.0208 4 C1 0.0634 -0.8722 -0.4892 C.3 1 UNK -0.0305 5 C2 -1.3547 -0.9338 0.0860 C.3 1 UNK -0.0102 6 C3 0.8002 0.3419 0.1579 C.3 1 UNK -0.0311 7 C4 -1.4941 1.5249 0.4579 C.3 1 UNK -0.0427 8 C5 -0.0127 1.6606 0.0506 C.3 1 UNK -0.0487 9 C6 2.2468 0.4839 -0.4074 C.3 1 UNK -0.0160 10 C7 -3.6056 -0.0717 0.2181 C.3 1 UNK 0.1508 11 C8 0.8552 -2.1579 -0.2133 C.3 1 UNK -0.0457 12 C9 -2.2235 0.6635 -1.7858 C.3 1 UNK -0.0458 13 C10 -2.3341 -2.0049 -0.2887 C.2 1 UNK -0.0803 14 C11 3.0004 -0.8376 -0.3256 C.2 1 UNK -0.0629 15 C12 2.2587 -2.0620 -0.8021 C.3 1 UNK -0.0308 16 C13 -3.5878 -1.5382 -0.1622 C.2 1 UNK -0.0439 17 C14 3.0007 1.6178 0.3176 C.3 1 UNK -0.0392 18 C15 -2.9796 1.9406 -2.0191 C.3 1 UNK -0.0646 19 C16 4.4938 1.5962 0.0419 C.3 1 UNK 0.0104 20 C17 4.2689 -0.9501 0.1000 C.2 1 UNK -0.0197 21 C18 -3.8399 0.0634 1.6632 C.1 1 UNK -0.0661 22 C19 5.0700 0.2551 0.4142 C.2 1 UNK 0.1561 23 C20 -4.0315 0.1733 2.8431 C.1 1 UNK -0.1160 24 H -4.4657 0.5371 -1.4445 H 1 UNK 0.2117 25 H1 -0.0045 -0.7628 -1.5514 H 1 UNK 0.0310 26 H2 -1.0502 -1.1100 1.0965 H 1 UNK 0.0352 27 H3 0.8845 0.1409 1.2055 H 1 UNK 0.0309 28 H4 -1.5503 1.3719 1.5154 H 1 UNK 0.0272 29 H5 -2.0019 2.4225 0.1727 H 1 UNK 0.0272 30 H6 0.0268 1.9975 -0.9642 H 1 UNK 0.0268 31 H7 0.4322 2.3526 0.7348 H 1 UNK 0.0268 32 H8 2.1816 0.7450 -1.4430 H 1 UNK 0.0349 33 H9 0.3442 -2.9872 -0.6561 H 1 UNK 0.0271 34 H10 0.9342 -2.2934 0.8451 H 1 UNK 0.0271 35 H11 -2.7133 -0.1372 -2.2994 H 1 UNK 0.0269 36 H12 -1.2251 0.7739 -2.1544 H 1 UNK 0.0269 37 H13 -2.0833 -2.9572 -0.5973 H 1 UNK 0.0573 38 H14 2.1819 -2.0237 -1.8687 H 1 UNK 0.0310 39 H15 2.8073 -2.9219 -0.4789 H 1 UNK 0.0310 40 H16 -4.4353 -2.1091 -0.3065 H 1 UNK 0.0607 41 H17 2.8453 1.5137 1.3711 H 1 UNK 0.0275 42 H18 2.6172 2.5473 -0.0481 H 1 UNK 0.0275 43 H19 -3.9792 1.8354 -1.6521 H 1 UNK 0.0230 44 H20 -3.0051 2.1536 -3.0674 H 1 UNK 0.0230 45 H21 -2.4930 2.7424 -1.5040 H 1 UNK 0.0230 46 H22 4.9715 2.3594 0.6201 H 1 UNK 0.0345 47 H23 4.6598 1.7713 -1.0005 H 1 UNK 0.0345 48 H24 4.6899 -1.8860 0.2093 H 1 UNK 0.0652 49 H25 -4.1902 0.2643 3.8201 H 1 UNK 0.1229 @BOND 1 1 10 1 2 2 22 2 3 3 5 1 4 3 7 1 5 3 10 1 6 3 12 1 7 4 5 1 8 4 6 1 9 4 11 1 10 5 13 1 11 6 8 1 12 6 9 1 13 7 8 1 14 9 14 1 15 9 17 1 16 10 16 1 17 10 21 1 18 11 15 1 19 12 18 1 20 13 16 2 21 14 15 1 22 14 20 2 23 17 19 1 24 19 22 1 25 20 22 1 26 21 23 3 27 1 24 1 28 4 25 1 29 5 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 23 49 1 @MOLECULE FDBD01464 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5272 -2.0326 -0.7362 O.2 1 UNK -0.2965 2 O1 -3.8529 1.8086 1.3627 O.3 1 UNK -0.5068 3 N 3.1697 1.3562 -0.0156 N.4 1 UNK 0.2331 4 C 0.4979 0.0359 -0.1073 C.3 1 UNK 0.0635 5 C1 1.2375 0.5752 -1.3585 C.3 1 UNK 0.0040 6 C2 1.0660 0.7666 1.1363 C.3 1 UNK 0.0040 7 C3 2.7630 0.6007 -1.2036 C.3 1 UNK -0.0309 8 C4 2.5980 0.7640 1.1973 C.3 1 UNK -0.0309 9 C5 -1.0234 0.1804 -0.2799 C.ar 1 UNK -0.0303 10 C6 0.7944 -1.4419 0.0556 C.2 1 UNK 0.1438 11 C7 0.1382 -2.1285 1.2391 C.3 1 UNK 0.0039 12 C8 4.6280 1.4151 0.0805 C.3 1 UNK -0.0431 13 C9 -1.7544 0.9374 0.6315 C.ar 1 UNK -0.0161 14 C10 -1.6614 -0.4461 -1.3470 C.ar 1 UNK -0.0574 15 C11 -0.1752 -3.5887 0.9679 C.3 1 UNK -0.0585 16 C12 -3.1342 1.0690 0.4746 C.ar 1 UNK 0.1171 17 C13 -3.0410 -0.3145 -1.5040 C.ar 1 UNK -0.0580 18 C14 -3.7774 0.4431 -0.5933 C.ar 1 UNK -0.0202 19 H -3.4210 2.2291 2.0801 H 1 UNK 0.2921 20 H1 2.8132 2.3077 -0.1048 H 1 UNK 0.2030 21 H2 0.8996 1.5726 -1.5480 H 1 UNK 0.0330 22 H3 1.0143 -0.0893 -2.1669 H 1 UNK 0.0330 23 H4 0.6908 0.2835 2.0143 H 1 UNK 0.0330 24 H5 0.7543 1.7882 1.0721 H 1 UNK 0.0330 25 H6 3.1204 -0.4040 -1.1159 H 1 UNK 0.0815 26 H7 3.1799 1.0795 -2.0649 H 1 UNK 0.0815 27 H8 2.9159 1.3307 2.0474 H 1 UNK 0.0815 28 H9 2.9358 -0.2482 1.2760 H 1 UNK 0.0815 29 H10 -0.7745 -1.6190 1.4678 H 1 UNK 0.0339 30 H11 0.8269 -2.0918 2.0572 H 1 UNK 0.0339 31 H12 5.0195 0.4238 0.1749 H 1 UNK 0.0777 32 H13 4.9059 1.9915 0.9381 H 1 UNK 0.0777 33 H14 5.0253 1.8731 -0.8011 H 1 UNK 0.0777 34 H15 -1.2769 1.3998 1.4209 H 1 UNK 0.0657 35 H16 -1.1151 -1.0063 -2.0199 H 1 UNK 0.0621 36 H17 -0.8639 -3.6601 0.1522 H 1 UNK 0.0234 37 H18 -0.6099 -4.0284 1.8412 H 1 UNK 0.0234 38 H19 0.7273 -4.1070 0.7192 H 1 UNK 0.0234 39 H20 -3.5170 -0.7776 -2.2939 H 1 UNK 0.0619 40 H21 -4.7982 0.5406 -0.7096 H 1 UNK 0.0654 @BOND 1 1 10 2 2 2 16 1 3 3 7 1 4 3 8 1 5 3 12 1 6 4 5 1 7 4 6 1 8 4 9 1 9 4 10 1 10 5 7 1 11 6 8 1 12 9 13 ar 13 9 14 ar 14 10 11 1 15 11 15 1 16 13 16 ar 17 14 17 ar 18 16 18 ar 19 17 18 ar 20 2 19 1 21 3 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 15 38 1 40 17 39 1 41 18 40 1 @MOLECULE FDBD01465 60 62 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.9743 -0.1285 0.0588 O.3 1 UNK -0.4886 2 O1 4.3261 1.8521 -0.9715 O.3 1 UNK -0.4886 3 O2 -4.8852 1.2149 1.2275 O.3 1 UNK -0.4886 4 O3 -6.1131 -0.6401 -0.4378 O.3 1 UNK -0.4886 5 N -0.0923 -1.6987 1.2234 N.pl3 1 UNK -0.3430 6 C 2.0812 -2.7551 1.4446 C.3 1 UNK -0.0114 7 C1 2.6680 -1.5215 0.7984 C.ar 1 UNK -0.0333 8 C2 1.8147 -0.5407 0.2384 C.ar 1 UNK 0.0027 9 C3 0.7682 -2.4132 2.1401 C.3 1 UNK 0.0131 10 C4 0.3376 -0.7467 0.3160 C.2 1 UNK 0.0353 11 C5 4.0611 -1.3778 0.7218 C.ar 1 UNK -0.0124 12 C6 2.4025 0.5953 -0.3426 C.ar 1 UNK -0.0071 13 C7 4.6197 -0.2505 0.1263 C.ar 1 UNK 0.1622 14 C8 3.7921 0.7366 -0.3988 C.ar 1 UNK 0.1625 15 C9 -0.5206 -0.0810 -0.4768 C.2 1 UNK -0.0330 16 C10 -1.9820 -0.2250 -0.4637 C.ar 1 UNK -0.0196 17 C11 -2.7536 0.5703 0.3832 C.ar 1 UNK -0.0091 18 C12 -2.5983 -1.1572 -1.2987 C.ar 1 UNK -0.0508 19 C13 -4.1419 0.4338 0.3953 C.ar 1 UNK 0.1624 20 C14 6.6823 -1.1424 -0.6521 C.3 1 UNK 0.0870 21 C15 3.9835 3.1069 -0.3874 C.3 1 UNK 0.0870 22 C16 -4.7583 -0.4983 -0.4394 C.ar 1 UNK 0.1619 23 C17 -3.9864 -1.2939 -1.2863 C.ar 1 UNK -0.0157 24 C18 7.9254 -0.5364 -1.2678 C.3 1 UNK -0.0307 25 C19 5.1342 4.0715 -0.5806 C.3 1 UNK -0.0307 26 C20 -4.3681 2.5074 1.5375 C.3 1 UNK 0.0870 27 C21 -6.7231 -1.0528 -1.6592 C.3 1 UNK 0.0870 28 C22 -5.5230 3.4560 1.7783 C.3 1 UNK -0.0307 29 C23 -8.1248 -0.4850 -1.7268 C.3 1 UNK -0.0307 30 H -1.0547 -1.9048 1.2467 H 1 UNK 0.1461 31 H1 2.7728 -3.1393 2.1650 H 1 UNK 0.0328 32 H2 1.8943 -3.4890 0.6887 H 1 UNK 0.0328 33 H3 0.2851 -3.3152 2.4529 H 1 UNK 0.0464 34 H4 0.9666 -1.7997 2.9940 H 1 UNK 0.0464 35 H5 4.6750 -2.1115 1.1089 H 1 UNK 0.0658 36 H6 1.7997 1.3362 -0.7335 H 1 UNK 0.0662 37 H7 -0.1181 0.5879 -1.1518 H 1 UNK 0.0642 38 H8 -2.2975 1.2598 1.0009 H 1 UNK 0.0661 39 H9 -2.0273 -1.7456 -1.9255 H 1 UNK 0.0625 40 H10 6.0580 -1.5419 -1.4238 H 1 UNK 0.0694 41 H11 6.9580 -1.9289 0.0190 H 1 UNK 0.0694 42 H12 3.7963 2.9767 0.6580 H 1 UNK 0.0694 43 H13 3.1036 3.4955 -0.8562 H 1 UNK 0.0694 44 H14 -4.4424 -1.9837 -1.9037 H 1 UNK 0.0655 45 H15 7.6449 0.2492 -1.9379 H 1 UNK 0.0262 46 H16 8.4606 -1.2904 -1.8063 H 1 UNK 0.0262 47 H17 8.5494 -0.1397 -0.4944 H 1 UNK 0.0262 48 H18 6.0115 3.6789 -0.1104 H 1 UNK 0.0262 49 H19 4.8861 5.0152 -0.1415 H 1 UNK 0.0262 50 H20 5.3183 4.2022 -1.6265 H 1 UNK 0.0262 51 H21 -3.7767 2.8627 0.7197 H 1 UNK 0.0694 52 H22 -3.7576 2.4515 2.4144 H 1 UNK 0.0694 53 H23 -6.7668 -2.1213 -1.6952 H 1 UNK 0.0694 54 H24 -6.1485 -0.6966 -2.4886 H 1 UNK 0.0694 55 H25 -6.1305 3.5087 0.8991 H 1 UNK 0.0262 56 H26 -5.1430 4.4295 2.0081 H 1 UNK 0.0262 57 H27 -6.1118 3.1003 2.5979 H 1 UNK 0.0262 58 H28 -8.6954 -0.8438 -0.8958 H 1 UNK 0.0262 59 H29 -8.5909 -0.7933 -2.6393 H 1 UNK 0.0262 60 H30 -8.0788 0.5835 -1.6931 H 1 UNK 0.0262 @BOND 1 1 13 1 2 1 20 1 3 2 14 1 4 2 21 1 5 3 19 1 6 3 26 1 7 4 22 1 8 4 27 1 9 5 9 1 10 5 10 1 11 6 7 1 12 6 9 1 13 7 8 ar 14 7 11 ar 15 8 10 1 16 8 12 ar 17 10 15 2 18 11 13 ar 19 12 14 ar 20 13 14 ar 21 15 16 1 22 16 17 ar 23 16 18 ar 24 17 19 ar 25 18 23 ar 26 19 22 ar 27 20 24 1 28 21 25 1 29 22 23 ar 30 26 28 1 31 27 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 9 33 1 36 9 34 1 37 11 35 1 38 12 36 1 39 15 37 1 40 17 38 1 41 18 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 @MOLECULE FDBD01466 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.6647 1.2167 -0.0588 O.co2 1 UNK -0.5444 2 O1 2.2620 -0.9886 -0.0737 O.co2 1 UNK -0.5444 3 N -1.0834 -0.0428 -0.0052 N.4 1 UNK 0.2410 4 C 0.1619 -0.4053 0.7909 C.3 1 UNK 0.0097 5 C1 -1.0382 -0.7338 -1.3605 C.3 1 UNK -0.0414 6 C2 -2.3212 -0.4970 0.7548 C.3 1 UNK -0.0414 7 C3 -1.1363 1.4649 -0.2061 C.3 1 UNK -0.0414 8 C4 1.4905 -0.0141 0.1585 C.2 1 UNK 0.0864 9 H 0.1647 -1.4661 0.9308 H 1 UNK 0.0879 10 H1 0.0977 0.1538 1.7009 H 1 UNK 0.0879 11 H2 -1.0010 -1.7938 -1.2193 H 1 UNK 0.0778 12 H3 -0.1679 -0.4144 -1.8949 H 1 UNK 0.0778 13 H4 -1.9139 -0.4790 -1.9201 H 1 UNK 0.0778 14 H5 -2.2840 -1.5570 0.8961 H 1 UNK 0.0778 15 H6 -3.1968 -0.2423 0.1951 H 1 UNK 0.0778 16 H7 -2.3530 -0.0111 1.7076 H 1 UNK 0.0778 17 H8 -0.2660 1.7843 -0.7404 H 1 UNK 0.0778 18 H9 -1.1681 1.9508 0.7467 H 1 UNK 0.0778 19 H10 -2.0119 1.7196 -0.7658 H 1 UNK 0.0778 @BOND 1 1 8 ar 2 2 8 ar 3 3 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBD01468 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8622 0.2422 -0.8270 N.pl3 1 UNK -0.2332 2 N1 -1.5350 0.5008 1.0036 N.2 1 UNK -0.0834 3 C -0.4786 -0.4780 -0.9904 C.3 1 UNK 0.0869 4 C1 -0.5201 -2.0074 -0.8843 C.3 1 UNK -0.0349 5 C2 0.0800 -2.4999 0.4289 C.3 1 UNK -0.0480 6 C3 0.8230 0.1293 -0.5163 C.ar 1 UNK -0.0296 7 C4 1.5384 -2.0696 0.5479 C.3 1 UNK -0.0274 8 C5 1.7546 -0.6108 0.2357 C.ar 1 UNK -0.0434 9 C6 -1.6394 0.1116 -0.2417 C.2 1 UNK 0.2885 10 C7 1.1010 1.4740 -0.8171 C.ar 1 UNK -0.0575 11 C8 -3.7980 0.7903 0.1075 C.3 1 UNK 0.1194 12 C9 -2.9023 1.0073 1.3365 C.3 1 UNK 0.1671 13 C10 2.9469 0.0010 0.6540 C.ar 1 UNK -0.0583 14 C11 2.2843 2.0729 -0.3862 C.ar 1 UNK -0.0615 15 C12 3.2074 1.3362 0.3489 C.ar 1 UNK -0.0615 16 H -3.0719 -0.0043 -1.7568 H 1 UNK 0.2912 17 H1 -0.5501 -0.2382 -2.0307 H 1 UNK 0.0472 18 H2 0.0349 -2.4263 -1.6975 H 1 UNK 0.0277 19 H3 -1.5441 -2.3158 -0.9188 H 1 UNK 0.0277 20 H4 0.0247 -3.5680 0.4620 H 1 UNK 0.0269 21 H5 -0.4722 -2.0752 1.2411 H 1 UNK 0.0269 22 H6 2.1218 -2.6532 -0.1332 H 1 UNK 0.0313 23 H7 1.8335 -2.2243 1.5647 H 1 UNK 0.0313 24 H8 0.4208 2.0249 -1.3637 H 1 UNK 0.0621 25 H9 -4.5909 0.1030 0.3169 H 1 UNK 0.0765 26 H10 -4.2938 1.6743 -0.2355 H 1 UNK 0.0765 27 H11 -2.8562 2.0497 1.5733 H 1 UNK 0.0829 28 H12 -3.2975 0.4852 2.1828 H 1 UNK 0.0829 29 H13 3.6381 -0.5435 1.1932 H 1 UNK 0.0620 30 H14 2.4750 3.0616 -0.6124 H 1 UNK 0.0618 31 H15 4.0840 1.7775 0.6680 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 11 1 3 2 9 2 4 2 12 1 5 3 4 1 6 3 6 1 7 3 9 1 8 4 5 1 9 5 7 1 10 6 8 ar 11 6 10 ar 12 7 8 1 13 8 13 ar 14 10 14 ar 15 11 12 1 16 13 15 ar 17 14 15 ar 18 1 16 1 19 3 17 1 20 4 18 1 21 4 19 1 22 5 20 1 23 5 21 1 24 7 22 1 25 7 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 @MOLECULE FDBD01469 46 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2295 1.8915 0.3319 O.2 1 UNK -0.2893 2 N -3.4339 2.4256 0.3476 N.4 1 UNK 0.2335 3 N1 1.9094 0.3763 0.3077 N.4 1 UNK -0.1717 4 N2 1.4150 1.2950 -1.6437 N.4 1 UNK -0.3020 5 C -1.3623 0.6452 -0.5859 C.2 1 UNK -0.0439 6 C1 -1.2703 2.1261 -0.8341 C.3 1 UNK 0.0100 7 C2 -2.7647 0.1448 -0.3718 C.3 1 UNK 0.0100 8 C3 -0.2872 -0.1526 -0.5283 C.2 1 UNK 0.0722 9 C4 -2.0433 2.8984 0.2409 C.3 1 UNK -0.0284 10 C5 -3.4803 0.9929 0.6859 C.3 1 UNK -0.0284 11 C6 -0.4590 -1.6149 -0.2777 C.3 1 UNK -0.0066 12 C7 0.9682 0.5026 -0.6854 C.3 1 UNK 0.2915 13 C8 1.7373 -0.3695 1.5360 C.3 1 UNK 0.1572 14 C9 1.6300 -1.8658 1.2767 C.3 1 UNK 0.0328 15 C10 0.4042 -2.3790 0.5425 C.3 1 UNK -0.0334 16 C11 -4.1652 3.2096 1.3427 C.3 1 UNK -0.0431 17 C12 3.0132 1.0936 -0.0523 C.3 1 UNK 0.2650 18 C13 -1.5095 -2.2858 -0.9465 C.3 1 UNK -0.0535 19 C14 0.1683 -3.7671 0.6735 C.3 1 UNK -0.0578 20 C15 2.6836 1.6533 -1.2630 C.3 1 UNK 0.0820 21 C16 -1.7272 -3.6554 -0.7929 C.3 1 UNK -0.0612 22 C17 -0.8885 -4.3974 0.0220 C.3 1 UNK -0.0615 23 C18 4.2325 1.2326 0.6741 C.2 1 UNK 0.2153 24 H -3.8814 2.5511 -0.5603 H 1 UNK 0.2031 25 H1 0.9378 1.5705 -2.4596 H 1 UNK 0.1711 26 H2 -1.6853 2.3488 -1.7949 H 1 UNK 0.0362 27 H3 -0.2420 2.4200 -0.8000 H 1 UNK 0.0362 28 H4 -2.7294 -0.8727 -0.0427 H 1 UNK 0.0362 29 H5 -3.3024 0.2150 -1.2942 H 1 UNK 0.0362 30 H6 -1.5565 2.7635 1.1841 H 1 UNK 0.0817 31 H7 -2.0596 3.9324 -0.0338 H 1 UNK 0.0817 32 H8 -4.5025 0.6827 0.7476 H 1 UNK 0.0817 33 H9 -2.9835 0.8520 1.6230 H 1 UNK 0.0817 34 H10 0.8435 -0.0368 2.0212 H 1 UNK 0.1035 35 H11 2.5950 -0.1988 2.1525 H 1 UNK 0.1035 36 H12 1.6590 -2.3557 2.2275 H 1 UNK 0.0375 37 H13 2.4444 -2.0803 0.6166 H 1 UNK 0.0375 38 H14 -3.7058 3.0870 2.3012 H 1 UNK 0.0777 39 H15 -5.1795 2.8720 1.3876 H 1 UNK 0.0777 40 H16 -4.1452 4.2433 1.0672 H 1 UNK 0.0777 41 H17 -2.1335 -1.7462 -1.5665 H 1 UNK 0.0624 42 H18 0.7971 -4.3287 1.2687 H 1 UNK 0.0620 43 H19 3.3081 2.2630 -1.8137 H 1 UNK 0.0877 44 H20 -2.5102 -4.1138 -1.2847 H 1 UNK 0.0618 45 H21 -1.0457 -5.4099 0.1454 H 1 UNK 0.0618 46 H22 4.2934 0.7352 1.5763 H 1 UNK 0.1145 @BOND 1 1 23 2 2 2 9 1 3 2 10 1 4 2 16 1 5 3 12 1 6 3 13 1 7 3 17 1 8 4 12 1 9 4 20 1 10 5 6 1 11 5 7 1 12 5 8 2 13 6 9 1 14 7 10 1 15 8 11 1 16 8 12 1 17 11 15 1 18 11 18 1 19 13 14 1 20 14 15 1 21 15 19 1 22 17 20 1 23 17 23 1 24 18 21 1 25 19 22 1 26 21 22 1 27 2 24 1 28 4 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 10 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 22 45 1 49 23 46 1 @MOLECULE FDBD01470 16 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.0196 1.9568 -0.0659 C.2 1 UNK 0.0699 2 C1 0.5212 -0.0097 0.2431 C.3 1 UNK -0.0336 3 C2 0.6150 1.5277 0.2482 C.3 1 UNK 0.0915 4 N 3.6828 -0.5288 0.6706 N.4 1 UNK 0.2099 5 O 2.6826 2.5126 0.8498 O.co2 1 UNK -0.5472 6 O1 2.4643 1.7467 -1.2266 O.co2 1 UNK -0.5472 7 O2 -0.2884 2.0695 -0.7193 O.3 1 UNK -0.3863 8 H 1.1984 -0.4107 0.9680 H 1 UNK 0.0258 9 H1 0.7778 -0.3795 -0.7276 H 1 UNK 0.0258 10 H2 -0.4777 -0.3069 0.4854 H 1 UNK 0.0258 11 H3 0.3500 1.8920 1.2188 H 1 UNK 0.0652 12 H4 4.7028 -0.5288 0.6706 H 1 UNK 0.1975 13 H5 3.3428 0.3108 0.2018 H 1 UNK 0.1975 14 H6 3.3428 -0.5426 1.6322 H 1 UNK 0.1975 15 H7 3.3428 -1.3546 0.1779 H 1 UNK 0.1975 16 H8 -0.0522 1.7420 -1.6013 H 1 UNK 0.2103 @BOND 1 3 1 1 2 3 2 1 3 1 5 ar 4 1 6 ar 5 3 7 1 6 2 8 1 7 2 9 1 8 2 10 1 9 3 11 1 10 4 12 1 11 4 13 1 12 4 14 1 13 4 15 1 14 7 16 1 @MOLECULE FDBD01471 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.1372 -3.5456 0.8020 Cl 1 UNK -0.1238 2 Cl1 -5.3143 1.5757 -1.3712 Cl 1 UNK -0.1238 3 O 4.9777 -2.9319 -0.8017 O.co2 1 UNK -0.5498 4 O1 6.0272 -1.4857 0.5986 O.co2 1 UNK -0.5498 5 N 1.3636 1.7918 0.7557 N.4 1 UNK -0.1811 6 N1 -3.5078 -0.6136 -0.1288 N.3 1 UNK -0.3276 7 N2 1.1622 0.6500 -1.1404 N.4 1 UNK -0.3004 8 C 0.0857 1.2944 0.7619 C.3 1 UNK 0.2326 9 C1 1.9662 1.3798 -0.4001 C.3 1 UNK 0.2588 10 C2 -0.0156 0.5857 -0.4319 C.3 1 UNK 0.1176 11 C3 3.3602 1.7398 -0.7319 C.3 1 UNK 0.0506 12 C4 -2.2849 0.0308 0.1649 C.3 1 UNK 0.0321 13 C5 -1.2229 -0.0621 -0.7434 C.3 1 UNK -0.0107 14 C6 4.3793 0.7050 -0.2038 C.3 1 UNK -0.0368 15 C7 -0.9585 1.4005 1.6813 C.3 1 UNK 0.0136 16 C8 -2.1529 0.7497 1.3551 C.3 1 UNK -0.0343 17 C9 -4.3521 -1.1024 0.9412 C.3 1 UNK 0.0257 18 C10 -3.9356 -0.7794 -1.5023 C.3 1 UNK 0.0257 19 C11 1.9626 2.6058 1.7892 C.3 1 UNK 0.1427 20 C12 4.1612 -0.7032 -0.7584 C.3 1 UNK -0.0127 21 C13 -3.6228 -2.1391 1.7813 C.3 1 UNK 0.0383 22 C14 -4.0954 0.5673 -2.1902 C.3 1 UNK 0.0383 23 C15 5.1539 -1.7131 -0.2270 C.2 1 UNK 0.0418 24 H 1.3597 0.2385 -2.0127 H 1 UNK 0.1713 25 H1 3.5815 2.6922 -0.2974 H 1 UNK 0.0389 26 H2 3.4449 1.7652 -1.7982 H 1 UNK 0.0389 27 H3 -1.3248 -0.5943 -1.6217 H 1 UNK 0.0659 28 H4 4.3000 0.6652 0.8625 H 1 UNK 0.0274 29 H5 5.3482 1.0241 -0.5268 H 1 UNK 0.0274 30 H6 -0.8547 1.9331 2.5591 H 1 UNK 0.0685 31 H7 -2.9518 0.8017 2.0063 H 1 UNK 0.0638 32 H8 -5.2287 -1.5479 0.5194 H 1 UNK 0.0475 33 H9 -4.6159 -0.2782 1.5706 H 1 UNK 0.0475 34 H10 -4.8741 -1.2932 -1.5168 H 1 UNK 0.0475 35 H11 -3.1914 -1.3429 -2.0253 H 1 UNK 0.0475 36 H12 1.2521 2.7669 2.5729 H 1 UNK 0.0994 37 H13 2.2571 3.5476 1.3756 H 1 UNK 0.0994 38 H14 2.8219 2.1054 2.1842 H 1 UNK 0.0994 39 H15 4.2506 -0.6667 -1.8240 H 1 UNK 0.0325 40 H16 3.1877 -1.0202 -0.4475 H 1 UNK 0.0325 41 H17 -2.7482 -1.6912 2.2047 H 1 UNK 0.0445 42 H18 -4.2865 -2.4770 2.5495 H 1 UNK 0.0445 43 H19 -3.1554 1.0783 -2.1774 H 1 UNK 0.0445 44 H20 -4.4209 0.3954 -3.1949 H 1 UNK 0.0445 @BOND 1 1 21 1 2 2 22 1 3 3 23 ar 4 4 23 ar 5 5 8 1 6 5 9 1 7 5 19 1 8 6 12 1 9 6 17 1 10 6 18 1 11 7 9 1 12 7 10 1 13 8 10 1 14 8 15 1 15 9 11 1 16 10 13 1 17 11 14 1 18 12 13 1 19 12 16 1 20 14 20 1 21 15 16 1 22 17 21 1 23 18 22 1 24 20 23 1 25 7 24 1 26 11 25 1 27 11 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 @MOLECULE FDBD01472 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7427 0.0002 -0.7083 O.3 1 UNK -0.3904 2 C 0.5758 -0.0002 0.2720 C.ar 1 UNK -0.0222 3 C1 2.0447 -0.0001 0.5309 C.3 1 UNK 0.0692 4 C2 -0.1110 1.2079 0.1508 C.ar 1 UNK -0.0564 5 C3 -0.1111 -1.2082 0.1507 C.ar 1 UNK -0.0564 6 C4 -1.4847 1.2081 -0.0915 C.ar 1 UNK -0.0614 7 C5 -1.4848 -1.2079 -0.0917 C.ar 1 UNK -0.0614 8 C6 -2.1715 0.0002 -0.2128 C.ar 1 UNK -0.0617 9 H 3.6982 0.0003 -0.5412 H 1 UNK 0.2098 10 H1 2.3087 0.8735 1.0895 H 1 UNK 0.0607 11 H2 2.3092 -0.8733 1.0899 H 1 UNK 0.0607 12 H3 0.3972 2.1016 0.2404 H 1 UNK 0.0621 13 H4 0.3969 -2.1020 0.2403 H 1 UNK 0.0621 14 H5 -1.9928 2.1019 -0.1810 H 1 UNK 0.0618 15 H6 -1.9931 -2.1016 -0.1814 H 1 UNK 0.0618 16 H7 -3.1878 0.0003 -0.3922 H 1 UNK 0.0618 @BOND 1 1 3 1 2 2 3 1 3 2 4 ar 4 2 5 ar 5 4 6 ar 6 5 7 ar 7 6 8 ar 8 7 8 ar 9 1 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBD01473 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.1220 1.9818 0.5825 Cl 1 UNK -0.1099 2 F 1.7753 -2.8904 -0.3459 F 1 UNK -0.2395 3 O -3.2462 -2.5873 -0.4446 O.2 1 UNK -0.2960 4 O1 -5.6035 -1.7261 0.2986 O.co2 1 UNK -0.5489 5 O2 -6.0287 0.3885 -0.4618 O.co2 1 UNK -0.5489 6 N -1.9645 1.2037 0.3344 N.4 1 UNK 0.2420 7 N1 2.7064 -0.3852 0.1730 N.4 1 UNK 0.2446 8 N2 4.9965 1.3097 -2.2576 N.4 1 UNK 0.2245 9 C -1.7017 2.6343 0.6205 C.3 1 UNK -0.0201 10 C1 -2.7013 3.6797 0.2584 C.3 1 UNK -0.0046 11 C2 -1.4009 3.5886 -0.4848 C.3 1 UNK -0.0046 12 C3 -0.9874 0.1815 0.1661 C.3 1 UNK 0.0112 13 C4 4.6231 0.8178 -0.9230 C.3 1 UNK 0.0165 14 C5 3.3608 -0.0435 -1.0975 C.3 1 UNK 0.0124 15 C6 -3.3056 0.8890 0.2309 C.3 1 UNK -0.0163 16 C7 3.4596 -1.1181 1.1940 C.3 1 UNK -0.0313 17 C8 5.8006 0.0187 -0.3491 C.3 1 UNK -0.0046 18 C9 1.3209 -0.5999 0.0867 C.3 1 UNK 0.0330 19 C10 4.4674 -0.1991 1.8759 C.3 1 UNK -0.0123 20 C11 5.8163 -0.1045 1.1732 C.3 1 UNK -0.0430 21 C12 -1.4030 -1.1403 -0.1043 C.3 1 UNK 0.0655 22 C13 0.3918 0.4301 0.2578 C.3 1 UNK 0.1221 23 C14 -3.8051 -0.3272 -0.0216 C.3 1 UNK 0.0970 24 C15 -2.8530 -1.4512 -0.2107 C.2 1 UNK 0.1554 25 C16 0.8904 -1.8967 -0.1790 C.3 1 UNK 0.1456 26 C17 -0.4712 -2.1715 -0.2755 C.3 1 UNK -0.0016 27 C18 -5.2591 -0.4822 -0.0965 C.2 1 UNK 0.0571 28 H -0.9608 1.0221 0.3354 H 1 UNK 0.2040 29 H1 2.7637 0.5089 0.6605 H 1 UNK 0.2040 30 H2 4.2221 1.8436 -2.6521 H 1 UNK 0.1999 31 H3 5.2078 0.5179 -2.8649 H 1 UNK 0.1999 32 H4 5.8186 1.9087 -2.1815 H 1 UNK 0.1999 33 H5 -1.2061 2.3457 1.5238 H 1 UNK 0.0851 34 H6 -2.8829 4.4996 0.9215 H 1 UNK 0.0322 35 H7 -3.7347 3.6764 -0.0192 H 1 UNK 0.0322 36 H8 -1.3862 3.2465 -1.4985 H 1 UNK 0.0322 37 H9 -0.6038 4.2681 -0.7034 H 1 UNK 0.0322 38 H10 -1.0257 1.2312 0.3701 H 1 UNK 0.0875 39 H11 4.4101 1.6101 -0.2361 H 1 UNK 0.0903 40 H12 2.6634 0.4960 -1.7037 H 1 UNK 0.0871 41 H13 3.6663 -0.9626 -1.5523 H 1 UNK 0.0871 42 H14 -3.6831 1.5164 -0.5493 H 1 UNK 0.0825 43 H15 -3.6025 1.0032 1.2525 H 1 UNK 0.0825 44 H16 3.9803 -1.9307 0.7320 H 1 UNK 0.0814 45 H17 2.7761 -1.4886 1.9292 H 1 UNK 0.0814 46 H18 6.7072 0.4993 -0.6526 H 1 UNK 0.0322 47 H19 5.6997 -0.9766 -0.7286 H 1 UNK 0.0322 48 H20 1.0227 0.4135 0.2568 H 1 UNK 0.0896 49 H21 4.6329 -0.5632 2.8684 H 1 UNK 0.0317 50 H22 4.0447 0.7836 1.8545 H 1 UNK 0.0317 51 H23 6.3222 0.7549 1.5609 H 1 UNK 0.0269 52 H24 6.2973 -1.0397 1.3703 H 1 UNK 0.0269 53 H25 -0.4910 -0.5971 0.0304 H 1 UNK 0.0435 54 H26 -0.6469 0.6864 0.2751 H 1 UNK 0.0580 55 H27 -4.2449 -1.2796 -0.2323 H 1 UNK 0.0491 56 H28 1.7102 -1.2646 0.0915 H 1 UNK 0.0709 57 H29 -0.6365 -2.5798 -1.2506 H 1 UNK 0.0304 58 H30 -0.6547 -2.8131 0.5609 H 1 UNK 0.0304 @BOND 1 1 22 1 2 2 25 1 3 3 24 2 4 4 27 ar 5 5 27 ar 6 6 9 1 7 6 12 1 8 6 15 1 9 7 14 1 10 7 16 1 11 7 18 1 12 8 13 1 13 9 10 1 14 9 11 1 15 10 11 1 16 12 21 1 17 12 22 1 18 13 14 1 19 13 17 1 20 15 23 1 21 16 19 1 22 17 20 1 23 18 22 1 24 18 25 1 25 19 20 1 26 21 24 1 27 21 26 1 28 23 24 1 29 23 27 1 30 25 26 1 31 6 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 17 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 20 52 1 56 21 53 1 57 22 54 1 58 23 55 1 59 25 56 1 60 26 57 1 61 26 58 1 @MOLECULE FDBD01474 117 122 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.3774 2.3635 1.2798 C.2 1 UNK -0.0231 2 C1 0.0716 2.4512 1.5586 C.2 1 UNK -0.0299 3 C2 -0.7580 1.1653 1.6819 C.3 1 UNK 0.1271 4 C3 -0.1425 -0.1277 1.0162 C.3 1 UNK 0.0215 5 C4 1.3387 -0.3327 1.4347 C.3 1 UNK 0.1156 6 C5 1.8646 1.0186 1.1864 C.3 1 UNK 0.0217 7 C6 2.5314 3.3105 0.9500 C.3 1 UNK 0.1387 8 C7 4.2959 1.3429 -0.0686 C.3 1 UNK 0.0653 9 C8 3.4640 2.7011 -0.1550 C.2 1 UNK 0.1747 10 C9 -0.6380 3.7636 1.7302 C.3 1 UNK -0.0400 11 C10 5.2885 1.5261 -1.2724 C.3 1 UNK 0.0734 12 C11 3.7233 -0.2038 -0.1988 C.3 1 UNK 0.0580 13 C12 4.8757 -1.2637 -0.2451 C.3 1 UNK 0.1696 14 C13 6.2209 -0.8804 -0.8989 C.3 1 UNK 0.1035 15 C14 6.5103 0.5916 -1.2093 C.3 1 UNK 0.0046 16 C15 2.5141 -1.0136 0.5895 C.3 1 UNK 0.1404 17 C16 1.5931 1.1585 -0.3630 C.3 1 UNK -0.0532 18 C17 3.0641 1.0538 2.1698 C.3 1 UNK -0.0532 19 O 3.4904 3.3623 -1.1825 O.2 1 UNK -0.2936 20 O1 3.2733 3.6458 2.1347 O.3 1 UNK -0.3679 21 C18 4.3273 4.5728 1.8426 C.3 1 UNK 0.0378 22 C19 5.2980 1.5012 1.1037 C.3 1 UNK -0.0498 23 O2 5.8747 2.8456 -1.2492 O.3 1 UNK -0.3787 24 C20 6.7082 3.0871 -2.3924 C.3 1 UNK 0.0368 25 O3 6.7976 -1.1250 0.3895 O.3 1 UNK -0.3684 26 C21 5.5909 -1.3919 1.1154 C.3 1 UNK 0.0909 27 O4 4.3178 -2.4980 -0.7704 O.3 1 UNK -0.4528 28 C22 5.0317 -3.6374 -0.7173 C.2 1 UNK 0.3046 29 O5 4.5510 -4.6511 -1.1959 O.2 1 UNK -0.2511 30 C23 6.3937 -3.7140 -0.0852 C.3 1 UNK 0.0333 31 O6 1.8663 -1.8578 -0.3933 O.3 1 UNK -0.4545 32 C24 0.3760 -3.4031 -2.2623 C.ar 1 UNK -0.0478 33 C25 -0.3889 -4.1378 -3.1720 C.ar 1 UNK -0.0610 34 C26 -1.3043 -5.0864 -2.7092 C.ar 1 UNK -0.0617 35 C27 -1.4466 -5.3069 -1.3369 C.ar 1 UNK -0.0610 36 C28 -0.6785 -4.5741 -0.4283 C.ar 1 UNK -0.0478 37 C29 0.2264 -3.6136 -0.8888 C.ar 1 UNK 0.0590 38 C30 1.0385 -2.7989 0.0907 C.2 1 UNK 0.3395 39 O7 0.9112 -3.0229 1.2847 O.2 1 UNK -0.2449 40 O8 1.3373 -0.7139 2.8198 O.3 1 UNK -0.3839 41 C31 -6.6509 -0.4898 -3.4802 C.ar 1 UNK -0.0614 42 C32 -7.9350 -0.2569 -2.9805 C.ar 1 UNK -0.0617 43 C33 -8.1452 -0.1812 -1.6011 C.ar 1 UNK -0.0614 44 C34 -7.0714 -0.3377 -0.7213 C.ar 1 UNK -0.0567 45 C35 -5.7872 -0.5701 -1.2215 C.ar 1 UNK -0.0241 46 C36 -5.5770 -0.6466 -2.6005 C.ar 1 UNK -0.0567 47 C37 -4.6075 -0.7457 -0.2699 C.3 1 UNK 0.0878 48 C38 -4.1795 0.6000 0.3556 C.3 1 UNK 0.1741 49 C39 -2.9072 0.4139 1.1386 C.2 1 UNK 0.3388 50 O9 -2.0229 1.4198 1.0387 O.3 1 UNK -0.4550 51 O10 -2.7189 -0.5942 1.8029 O.2 1 UNK -0.2478 52 O11 -5.2032 1.0744 1.2346 O.3 1 UNK -0.3786 53 N -4.9428 -1.7205 0.7519 N.am 1 UNK -0.2712 54 C40 -4.7233 -3.0241 0.4981 C.2 1 UNK 0.4013 55 O12 -5.1056 -3.7830 1.5346 O.3 1 UNK -0.4447 56 C41 -4.9081 -5.1967 1.3418 C.3 1 UNK 0.1068 57 C42 -5.7253 -5.7247 0.1448 C.3 1 UNK -0.0253 58 C43 -5.4035 -5.9159 2.6099 C.3 1 UNK -0.0253 59 C44 -3.4160 -5.5381 1.1541 C.3 1 UNK -0.0253 60 O13 -4.2410 -3.4566 -0.5379 O.2 1 UNK -0.2264 61 H -0.8162 0.9497 2.7283 H 1 UNK 0.0783 62 H1 -0.1926 -0.0284 -0.0480 H 1 UNK 0.0334 63 H2 -0.7052 -0.9758 1.3464 H 1 UNK 0.0334 64 H3 2.1160 4.2153 0.5579 H 1 UNK 0.0723 65 H4 0.0622 4.5649 1.6184 H 1 UNK 0.0276 66 H5 -1.0769 3.8069 2.7051 H 1 UNK 0.0276 67 H6 -1.4048 3.8540 0.9894 H 1 UNK 0.0276 68 H7 4.6918 1.3263 -2.1378 H 1 UNK 0.0606 69 H8 3.1648 0.1636 -1.0343 H 1 UNK 0.0388 70 H9 6.4556 -1.3350 -1.8387 H 1 UNK 0.0638 71 H10 7.1661 0.9626 -0.4496 H 1 UNK 0.0317 72 H11 6.9280 0.5997 -2.1944 H 1 UNK 0.0317 73 H12 3.0887 -1.4364 1.3870 H 1 UNK 0.0768 74 H13 0.5453 1.0531 -0.5524 H 1 UNK 0.0239 75 H14 2.1291 0.3965 -0.8893 H 1 UNK 0.0239 76 H15 1.9210 2.1207 -0.6971 H 1 UNK 0.0239 77 H16 2.7114 0.9000 3.1682 H 1 UNK 0.0239 78 H17 3.5500 2.0050 2.1058 H 1 UNK 0.0239 79 H18 3.7581 0.2808 1.9136 H 1 UNK 0.0239 80 H19 4.8598 4.8023 2.7419 H 1 UNK 0.0524 81 H20 3.9103 5.4704 1.4360 H 1 UNK 0.0524 82 H21 4.9984 4.1375 1.1319 H 1 UNK 0.0524 83 H22 5.6390 2.5145 1.1471 H 1 UNK 0.0240 84 H23 6.1330 0.8502 0.9495 H 1 UNK 0.0240 85 H24 4.8136 1.2482 2.0236 H 1 UNK 0.0240 86 H25 7.1192 4.0732 -2.3322 H 1 UNK 0.0524 87 H26 6.1244 2.9978 -3.2847 H 1 UNK 0.0524 88 H27 7.5024 2.3703 -2.4126 H 1 UNK 0.0524 89 H28 5.5383 -2.3617 1.5643 H 1 UNK 0.0601 90 H29 5.2988 -0.8264 1.9755 H 1 UNK 0.0601 91 H30 6.6703 -2.7486 0.2840 H 1 UNK 0.0342 92 H31 7.1078 -4.0350 -0.8145 H 1 UNK 0.0342 93 H32 6.3722 -4.4129 0.7247 H 1 UNK 0.0342 94 H33 1.0528 -2.7036 -2.6053 H 1 UNK 0.0626 95 H34 -0.2777 -3.9797 -4.1857 H 1 UNK 0.0618 96 H35 -1.8749 -5.6238 -3.3805 H 1 UNK 0.0618 97 H36 -2.1189 -6.0109 -0.9943 H 1 UNK 0.0618 98 H37 -0.7796 -4.7424 0.5848 H 1 UNK 0.0626 99 H38 0.6053 -0.2706 3.2764 H 1 UNK 0.2104 100 H39 -6.4959 -0.5460 -4.4989 H 1 UNK 0.0618 101 H40 -8.7282 -0.1408 -3.6304 H 1 UNK 0.0618 102 H41 -9.0937 -0.0097 -1.2323 H 1 UNK 0.0618 103 H42 -7.2263 -0.2817 0.2975 H 1 UNK 0.0621 104 H43 -4.6287 -0.8189 -2.9693 H 1 UNK 0.0621 105 H44 -3.7702 -1.1082 -0.8288 H 1 UNK 0.0581 106 H45 -4.0209 1.3118 -0.4274 H 1 UNK 0.0733 107 H46 -5.3456 0.4280 1.9437 H 1 UNK 0.2106 108 H47 -5.3232 -1.4339 1.6135 H 1 UNK 0.1527 109 H48 -6.7584 -5.4833 0.2840 H 1 UNK 0.0268 110 H49 -5.6132 -6.7867 0.0771 H 1 UNK 0.0268 111 H50 -5.3712 -5.2704 -0.7570 H 1 UNK 0.0268 112 H51 -6.4391 -5.6951 2.7636 H 1 UNK 0.0268 113 H52 -4.8382 -5.5804 3.4541 H 1 UNK 0.0268 114 H53 -5.2775 -6.9720 2.4932 H 1 UNK 0.0268 115 H54 -3.0459 -5.0494 0.2771 H 1 UNK 0.0268 116 H55 -3.3031 -6.5967 1.0470 H 1 UNK 0.0268 117 H56 -2.8638 -5.2051 2.0079 H 1 UNK 0.0268 @BOND 1 2 1 2 2 1 6 1 3 2 10 1 4 3 2 1 5 3 4 1 6 50 3 1 7 4 5 1 8 5 6 1 9 5 16 1 10 5 40 1 11 6 17 1 12 6 18 1 13 1 7 1 14 7 9 1 15 7 20 1 16 9 8 1 17 8 11 1 18 8 22 1 19 9 19 2 20 11 15 1 21 11 23 1 22 12 8 1 23 12 13 1 24 13 14 1 25 13 26 1 26 13 27 1 27 14 15 1 28 14 25 1 29 16 12 1 30 16 31 1 31 20 21 1 32 23 24 1 33 26 25 1 34 27 28 1 35 28 29 2 36 28 30 1 37 32 33 ar 38 37 32 ar 39 33 34 ar 40 35 34 ar 41 36 35 ar 42 37 36 ar 43 38 37 1 44 31 38 1 45 38 39 2 46 41 42 ar 47 46 41 ar 48 43 42 ar 49 44 43 ar 50 45 44 ar 51 45 46 ar 52 47 45 1 53 48 47 1 54 47 53 1 55 49 48 1 56 48 52 1 57 49 50 1 58 49 51 2 59 53 54 am 60 54 55 1 61 54 60 2 62 55 56 1 63 56 57 1 64 56 58 1 65 56 59 1 66 3 61 1 67 4 62 1 68 4 63 1 69 7 64 1 70 10 65 1 71 10 66 1 72 10 67 1 73 11 68 1 74 12 69 1 75 14 70 1 76 15 71 1 77 15 72 1 78 16 73 1 79 17 74 1 80 17 75 1 81 17 76 1 82 18 77 1 83 18 78 1 84 18 79 1 85 21 80 1 86 21 81 1 87 21 82 1 88 22 83 1 89 22 84 1 90 22 85 1 91 24 86 1 92 24 87 1 93 24 88 1 94 26 89 1 95 26 90 1 96 30 91 1 97 30 92 1 98 30 93 1 99 32 94 1 100 33 95 1 101 34 96 1 102 35 97 1 103 36 98 1 104 40 99 1 105 41 100 1 106 42 101 1 107 43 102 1 108 44 103 1 109 46 104 1 110 47 105 1 111 48 106 1 112 52 107 1 113 53 108 1 114 57 109 1 115 57 110 1 116 57 111 1 117 58 112 1 118 58 113 1 119 58 114 1 120 59 115 1 121 59 116 1 122 59 117 1 @MOLECULE FDBD01475 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0720 -1.1978 -1.6178 O.2 1 UNK -0.2758 2 O1 0.1878 2.8332 -1.6625 O.3 1 UNK -0.4914 3 O2 1.4469 3.4844 0.7288 O.3 1 UNK -0.5033 4 N -3.0435 -0.9878 0.6980 N.am 1 UNK -0.3112 5 C -0.1532 -2.7807 -0.2617 C.3 1 UNK -0.0492 6 C1 -1.3568 -3.4137 0.4471 C.3 1 UNK -0.0445 7 C2 1.1649 -2.9637 0.4986 C.3 1 UNK -0.0347 8 C3 -2.6677 -3.1597 -0.2969 C.3 1 UNK 0.0240 9 C4 4.3193 -0.8137 -0.3766 C.3 1 UNK -0.0286 10 C5 2.3448 -2.3597 -0.2073 C.2 1 UNK -0.0877 11 C6 -2.9468 -1.6829 -0.4955 C.2 1 UNK 0.2133 12 C7 3.1301 -1.4139 0.3296 C.2 1 UNK -0.0854 13 C8 -3.3105 0.4304 0.7665 C.3 1 UNK 0.0369 14 C9 -2.0471 1.2414 0.7528 C.ar 1 UNK -0.0266 15 C10 5.5978 -1.0917 0.4134 C.3 1 UNK -0.0592 16 C11 4.1182 0.6898 -0.5630 C.3 1 UNK -0.0592 17 C12 -1.5052 1.6682 -0.4595 C.ar 1 UNK -0.0116 18 C13 -1.4152 1.5683 1.9527 C.ar 1 UNK -0.0534 19 C14 -0.3315 2.4221 -0.4721 C.ar 1 UNK 0.1616 20 C15 -0.2414 2.3217 1.9401 C.ar 1 UNK -0.0162 21 C16 0.3004 2.7488 0.7277 C.ar 1 UNK 0.1585 22 C17 -0.5191 2.4571 -2.8426 C.3 1 UNK 0.0790 23 H 1.8176 3.7754 -0.0811 H 1 UNK 0.2923 24 H1 -2.9246 -1.4836 1.5402 H 1 UNK 0.1490 25 H2 -0.3378 -1.7327 -0.3735 H 1 UNK 0.0268 26 H3 -0.0457 -3.2747 -1.2047 H 1 UNK 0.0268 27 H4 -1.4336 -2.9997 1.4308 H 1 UNK 0.0270 28 H5 -1.1985 -4.4714 0.4795 H 1 UNK 0.0270 29 H6 1.3430 -4.0114 0.6229 H 1 UNK 0.0307 30 H7 1.0633 -2.4588 1.4365 H 1 UNK 0.0307 31 H8 -3.4703 -3.5877 0.2666 H 1 UNK 0.0358 32 H9 -2.5836 -3.6074 -1.2651 H 1 UNK 0.0358 33 H10 4.4131 -1.2653 -1.3421 H 1 UNK 0.0338 34 H11 2.5640 -2.6911 -1.1597 H 1 UNK 0.0569 35 H12 2.9077 -1.0781 1.2798 H 1 UNK 0.0572 36 H13 -3.8447 0.6382 1.6700 H 1 UNK 0.0512 37 H14 -3.8862 0.7005 -0.0941 H 1 UNK 0.0512 38 H15 5.5216 -0.6466 1.3834 H 1 UNK 0.0235 39 H16 6.4355 -0.6747 -0.1055 H 1 UNK 0.0235 40 H17 5.7314 -2.1484 0.5154 H 1 UNK 0.0235 41 H18 4.0224 1.1582 0.3942 H 1 UNK 0.0235 42 H19 3.2307 0.8627 -1.1351 H 1 UNK 0.0235 43 H20 4.9607 1.1011 -1.0786 H 1 UNK 0.0235 44 H21 -1.9726 1.4262 -1.3472 H 1 UNK 0.0658 45 H22 -1.8162 1.2527 2.8497 H 1 UNK 0.0622 46 H23 0.2263 2.5632 2.8278 H 1 UNK 0.0655 47 H24 -0.0090 2.8406 -3.7014 H 1 UNK 0.0660 48 H25 -1.5103 2.8585 -2.8078 H 1 UNK 0.0660 49 H26 -0.5684 1.3900 -2.9040 H 1 UNK 0.0660 @BOND 1 1 11 2 2 2 19 1 3 2 22 1 4 3 21 1 5 4 11 am 6 4 13 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 15 1 14 9 16 1 15 10 12 2 16 13 14 1 17 14 17 ar 18 14 18 ar 19 17 19 ar 20 18 20 ar 21 19 21 ar 22 20 21 ar 23 3 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 8 31 1 32 8 32 1 33 9 33 1 34 10 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 15 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 20 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE FDBD01476 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2462 2.8626 0.8366 O.co2 1 UNK -0.5479 2 O1 -1.2009 2.2944 -1.1424 O.co2 1 UNK -0.5479 3 O2 3.7480 -0.6760 -1.1875 O.co2 1 UNK -0.5498 4 O3 3.3105 -1.0247 1.0112 O.co2 1 UNK -0.5498 5 O4 -2.4746 -1.6825 1.1811 O.2 1 UNK -0.2531 6 N -1.5169 -0.2677 -0.3978 N.am 1 UNK -0.2916 7 N1 -2.9318 -1.9599 -1.0514 N.am 1 UNK -0.3133 8 C -0.7625 0.5594 0.5096 C.3 1 UNK 0.0644 9 C1 0.6394 0.0048 0.7903 C.3 1 UNK -0.0241 10 C2 1.5741 -0.0935 -0.4221 C.3 1 UNK -0.0112 11 C3 -0.7626 1.9684 -0.0468 C.2 1 UNK 0.0620 12 C4 2.9399 -0.6577 -0.0952 C.2 1 UNK 0.0418 13 C5 -2.3164 -1.3278 0.0144 C.2 1 UNK 0.2975 14 H -1.4633 -0.0716 -1.3611 H 1 UNK 0.1509 15 H1 -3.5260 -2.7284 -0.8915 H 1 UNK 0.1465 16 H2 -2.7755 -1.6412 -1.9697 H 1 UNK 0.1465 17 H3 -1.2254 0.5659 1.4743 H 1 UNK 0.0560 18 H4 0.5279 -0.9777 1.1992 H 1 UNK 0.0290 19 H5 1.1003 0.7040 1.4563 H 1 UNK 0.0290 20 H6 1.7028 0.8875 -0.8294 H 1 UNK 0.0325 21 H7 1.1159 -0.7675 -1.1155 H 1 UNK 0.0325 @BOND 1 1 11 ar 2 2 11 ar 3 3 12 ar 4 4 12 ar 5 5 13 2 6 6 8 1 7 6 13 am 8 7 13 am 9 8 9 1 10 8 11 1 11 9 10 1 12 10 12 1 13 6 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 10 20 1 20 10 21 1 @MOLECULE FDBD01477 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2896 2.2896 1.1329 O.3 1 UNK -0.3915 2 O1 -5.8692 -0.9070 2.3628 O.3 1 UNK -0.3918 3 O2 7.4191 -1.2919 -0.5923 O.co2 1 UNK -0.5498 4 O3 6.4579 0.7449 -0.8820 O.co2 1 UNK -0.5498 5 C 0.1029 1.0201 0.1893 C.3 1 UNK -0.0299 6 C1 1.0947 -0.1011 -0.1877 C.3 1 UNK -0.0258 7 C2 -1.2183 0.9436 -0.5905 C.3 1 UNK -0.0083 8 C3 -1.8961 -0.4362 -0.2900 C.3 1 UNK -0.0299 9 C4 -3.2643 -0.5935 -1.0572 C.3 1 UNK -0.0258 10 C5 2.2896 0.3140 0.7057 C.3 1 UNK -0.0328 11 C6 -4.2036 0.6035 -0.6900 C.3 1 UNK -0.0307 12 C7 0.4464 -1.4389 0.1895 C.3 1 UNK -0.0468 13 C8 -0.9164 -1.6244 -0.5006 C.3 1 UNK -0.0489 14 C9 -2.1535 2.1264 -0.2755 C.3 1 UNK 0.0589 15 C10 0.9434 2.2901 0.0892 C.3 1 UNK -0.0491 16 C11 2.3454 1.8516 0.5504 C.3 1 UNK -0.0492 17 C12 -3.5316 1.9716 -0.9250 C.3 1 UNK -0.0232 18 C13 -3.9948 -1.9254 -0.7133 C.3 1 UNK -0.0448 19 C14 1.4967 -0.1180 -1.6835 C.3 1 UNK -0.0590 20 C15 3.6237 -0.3590 0.4169 C.3 1 UNK -0.0402 21 C16 -4.7745 0.5021 0.7403 C.3 1 UNK -0.0234 22 C17 -3.0453 -0.6179 -2.5939 C.3 1 UNK -0.0590 23 C18 -4.5198 -1.9962 0.7141 C.3 1 UNK -0.0263 24 C19 -5.4614 -0.8348 1.0006 C.3 1 UNK 0.0555 25 C20 4.7126 0.1934 1.3594 C.3 1 UNK -0.0451 26 C21 3.4804 -1.8802 0.5334 C.3 1 UNK -0.0621 27 C22 6.0756 -0.4801 1.1880 C.3 1 UNK -0.0130 28 C23 6.6501 -0.2459 -0.1911 C.2 1 UNK 0.0418 29 H -1.4115 2.3866 1.5335 H 1 UNK 0.2098 30 H1 -6.4705 -0.1718 2.5597 H 1 UNK 0.2098 31 H2 -0.3000 0.9524 1.1782 H 1 UNK 0.0310 32 H3 -1.0102 1.0168 -1.6375 H 1 UNK 0.0331 33 H4 -2.1455 -0.4575 0.7503 H 1 UNK 0.0310 34 H5 2.1261 -0.0152 1.7106 H 1 UNK 0.0309 35 H6 -5.0330 0.5330 -1.3623 H 1 UNK 0.0308 36 H7 0.3054 -1.4694 1.2497 H 1 UNK 0.0271 37 H8 1.0943 -2.2268 -0.1335 H 1 UNK 0.0271 38 H9 -0.7490 -1.7409 -1.5510 H 1 UNK 0.0268 39 H10 -1.3732 -2.4855 -0.0593 H 1 UNK 0.0268 40 H11 -1.7027 3.0021 -0.6936 H 1 UNK 0.0596 41 H12 0.5547 3.0540 0.7297 H 1 UNK 0.0268 42 H13 0.9468 2.7029 -0.8980 H 1 UNK 0.0268 43 H14 3.0779 2.1239 -0.1805 H 1 UNK 0.0268 44 H15 2.6185 2.3258 1.4698 H 1 UNK 0.0268 45 H16 -4.1737 2.7308 -0.5298 H 1 UNK 0.0293 46 H17 -3.3799 2.0569 -1.9808 H 1 UNK 0.0293 47 H18 -3.3078 -2.7327 -0.8590 H 1 UNK 0.0271 48 H19 -4.8463 -1.9856 -1.3584 H 1 UNK 0.0271 49 H20 1.9484 0.8169 -1.9420 H 1 UNK 0.0235 50 H21 0.6254 -0.2717 -2.2853 H 1 UNK 0.0235 51 H22 2.1940 -0.9109 -1.8565 H 1 UNK 0.0235 52 H23 3.9258 -0.1390 -0.5857 H 1 UNK 0.0301 53 H24 -5.4871 1.2876 0.8820 H 1 UNK 0.0293 54 H25 -3.9559 0.5861 1.4243 H 1 UNK 0.0293 55 H26 -2.5435 0.2773 -2.8969 H 1 UNK 0.0235 56 H27 -3.9922 -0.6807 -3.0882 H 1 UNK 0.0235 57 H28 -2.4492 -1.4670 -2.8558 H 1 UNK 0.0235 58 H29 -3.6947 -1.9551 1.3941 H 1 UNK 0.0290 59 H30 -5.0577 -2.9129 0.8372 H 1 UNK 0.0290 60 H31 -6.3098 -0.9029 0.3522 H 1 UNK 0.0593 61 H32 4.3896 0.0496 2.3693 H 1 UNK 0.0271 62 H33 4.8422 1.2270 1.1148 H 1 UNK 0.0271 63 H34 3.1782 -2.1349 1.5277 H 1 UNK 0.0233 64 H35 4.4196 -2.3446 0.3161 H 1 UNK 0.0233 65 H36 2.7434 -2.2233 -0.1623 H 1 UNK 0.0233 66 H37 5.9631 -1.5330 1.3418 H 1 UNK 0.0325 67 H38 6.7479 -0.0557 1.9041 H 1 UNK 0.0325 @BOND 1 1 14 1 2 2 24 1 3 3 28 ar 4 4 28 ar 5 5 6 1 6 5 7 1 7 5 15 1 8 6 10 1 9 6 12 1 10 6 19 1 11 7 8 1 12 7 14 1 13 8 9 1 14 8 13 1 15 9 11 1 16 9 18 1 17 9 22 1 18 10 16 1 19 10 20 1 20 11 17 1 21 11 21 1 22 12 13 1 23 14 17 1 24 15 16 1 25 18 23 1 26 20 25 1 27 20 26 1 28 21 24 1 29 23 24 1 30 25 27 1 31 27 28 1 32 1 29 1 33 2 30 1 34 5 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 22 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 26 65 1 69 27 66 1 70 27 67 1 @MOLECULE FDBD01478 70 73 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.1150 -0.0603 -1.1740 F 1 UNK -0.2377 2 F1 -5.0462 -2.5340 0.8236 F 1 UNK -0.2407 3 O 2.1316 -1.0519 -0.6544 O.3 1 UNK -0.4496 4 O1 -1.2572 2.4475 1.2474 O.3 1 UNK -0.3886 5 O2 3.9336 -0.6813 2.0335 O.2 1 UNK -0.2895 6 O3 4.9154 1.3654 0.4690 O.3 1 UNK -0.4570 7 O4 3.9829 -2.3529 -0.2041 O.2 1 UNK -0.2508 8 O5 -6.7246 0.5253 -2.6228 O.2 1 UNK -0.2879 9 O6 4.5978 3.4248 -0.5287 O.2 1 UNK -0.2512 10 C 0.6431 -0.0204 1.0097 C.3 1 UNK 0.0205 11 C1 -0.4034 -1.1392 0.8147 C.3 1 UNK -0.0254 12 C2 -1.8437 -0.6792 1.0821 C.3 1 UNK 0.0030 13 C3 -2.2040 0.4866 0.0979 C.3 1 UNK 0.1528 14 C4 1.9386 -0.8339 0.7402 C.3 1 UNK 0.1796 15 C5 0.3190 1.0941 -0.0041 C.3 1 UNK -0.0141 16 C6 0.1622 -2.2987 1.6313 C.3 1 UNK -0.0452 17 C7 -1.1312 1.6175 0.1029 C.3 1 UNK 0.0910 18 C8 -3.7077 0.9462 0.2553 C.3 1 UNK 0.0469 19 C9 1.6890 -2.1885 1.4410 C.3 1 UNK -0.0048 20 C10 -2.8182 -1.8584 0.9228 C.3 1 UNK -0.0117 21 C11 0.6744 0.5477 2.4554 C.3 1 UNK -0.0551 22 C12 -4.2734 -1.4338 1.0607 C.3 1 UNK 0.1237 23 C13 -4.5870 -0.3050 0.1103 C.2 1 UNK -0.0198 24 C14 3.2026 -0.1649 1.1896 C.2 1 UNK 0.2142 25 C15 -4.0268 1.6024 1.6184 C.3 1 UNK -0.0492 26 C16 -4.0504 1.9859 -0.8016 C.2 1 UNK -0.0674 27 C17 -5.5499 -0.4315 -0.8165 C.2 1 UNK -0.0121 28 C18 3.5195 1.1694 0.5486 C.3 1 UNK 0.1542 29 C19 -5.0068 1.8625 -1.7267 C.2 1 UNK -0.0179 30 C20 3.2010 -1.8375 -0.9911 C.2 1 UNK 0.3080 31 C21 -5.8338 0.6443 -1.7884 C.2 1 UNK 0.1788 32 C22 3.2651 -1.9681 -2.4958 C.3 1 UNK 0.0447 33 C23 4.6992 -2.1250 -2.9954 C.3 1 UNK -0.0458 34 C24 5.3296 2.5448 -0.0960 C.2 1 UNK 0.3043 35 C25 5.5481 -0.9146 -2.6420 C.3 1 UNK -0.0648 36 C26 6.8266 2.6146 -0.1129 C.3 1 UNK 0.0332 37 H -2.1684 2.7740 1.3113 H 1 UNK 0.2099 38 H1 -0.5367 -1.4599 -0.1974 H 1 UNK 0.0311 39 H2 -1.9265 -0.3212 2.0870 H 1 UNK 0.0336 40 H3 0.4688 0.7090 -0.9911 H 1 UNK 0.0298 41 H4 0.9686 1.9165 0.2117 H 1 UNK 0.0298 42 H5 -0.1995 -3.2352 1.2611 H 1 UNK 0.0270 43 H6 -0.1262 -2.2532 2.6607 H 1 UNK 0.0270 44 H7 -1.3249 2.1930 -0.7781 H 1 UNK 0.0626 45 H8 2.1838 -2.2124 2.3894 H 1 UNK 0.0308 46 H9 2.0699 -3.0036 0.8618 H 1 UNK 0.0308 47 H10 -2.6006 -2.5876 1.6750 H 1 UNK 0.0300 48 H11 -2.6876 -2.2578 -0.0612 H 1 UNK 0.0300 49 H12 0.9006 -0.2400 3.1433 H 1 UNK 0.0237 50 H13 -0.2806 0.9669 2.6946 H 1 UNK 0.0237 51 H14 1.4247 1.3075 2.5239 H 1 UNK 0.0237 52 H15 -4.4737 -1.0636 2.0444 H 1 UNK 0.0699 53 H16 -3.8043 0.9138 2.4065 H 1 UNK 0.0242 54 H17 -5.0639 1.8630 1.6547 H 1 UNK 0.0242 55 H18 -3.4330 2.4845 1.7373 H 1 UNK 0.0242 56 H19 -3.4988 2.8581 -0.8042 H 1 UNK 0.0583 57 H20 -6.1050 -1.3008 -0.8509 H 1 UNK 0.0656 58 H21 3.1047 1.1928 -0.4374 H 1 UNK 0.0780 59 H22 3.0962 1.9483 1.1478 H 1 UNK 0.0780 60 H23 -5.1674 2.6256 -2.4026 H 1 UNK 0.0653 61 H24 2.8395 -1.0912 -2.9372 H 1 UNK 0.0377 62 H25 2.7199 -2.8454 -2.7750 H 1 UNK 0.0377 63 H26 4.6860 -2.2418 -4.0589 H 1 UNK 0.0268 64 H27 5.1270 -2.9844 -2.5229 H 1 UNK 0.0268 65 H28 5.1364 -0.0426 -3.1057 H 1 UNK 0.0230 66 H29 6.5480 -1.0660 -2.9915 H 1 UNK 0.0230 67 H30 5.5574 -0.7833 -1.5801 H 1 UNK 0.0230 68 H31 7.2301 1.7238 0.3213 H 1 UNK 0.0342 69 H32 7.1504 3.4645 0.4508 H 1 UNK 0.0342 70 H33 7.1680 2.7054 -1.1229 H 1 UNK 0.0342 @BOND 1 1 13 1 2 2 22 1 3 3 14 1 4 3 30 1 5 4 17 1 6 5 24 2 7 6 28 1 8 6 34 1 9 7 30 2 10 8 31 2 11 9 34 2 12 10 11 1 13 10 14 1 14 10 15 1 15 10 21 1 16 11 12 1 17 11 16 1 18 12 13 1 19 12 20 1 20 13 17 1 21 13 18 1 22 14 19 1 23 14 24 1 24 15 17 1 25 16 19 1 26 18 23 1 27 18 25 1 28 18 26 1 29 20 22 1 30 22 23 1 31 23 27 2 32 24 28 1 33 26 29 2 34 27 31 1 35 29 31 1 36 30 32 1 37 32 33 1 38 33 35 1 39 34 36 1 40 4 37 1 41 11 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 32 61 1 65 32 62 1 66 33 63 1 67 33 64 1 68 35 65 1 69 35 66 1 70 35 67 1 71 36 68 1 72 36 69 1 73 36 70 1 @MOLECULE FDBD01479 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0764 -1.7134 0.2234 S.3 1 UNK -0.1718 2 S1 -2.7538 0.0602 -0.2710 S.3 1 UNK -0.1771 3 O 2.4762 0.0941 -0.2929 O.3 1 UNK -0.3939 4 C 0.0526 0.0614 -0.2482 C.3 1 UNK 0.0341 5 C1 -1.1838 0.7690 0.3217 C.3 1 UNK 0.0044 6 C2 1.3323 0.7287 0.2670 C.3 1 UNK 0.0565 7 H -1.0551 -2.3177 -0.2284 H 1 UNK 0.1020 8 H1 -3.7948 0.7412 0.2787 H 1 UNK 0.1017 9 H2 3.2796 0.5240 0.0396 H 1 UNK 0.2094 10 H3 0.0059 0.1385 -1.3144 H 1 UNK 0.0440 11 H4 -1.1576 0.6927 1.3887 H 1 UNK 0.0385 12 H5 -1.1490 1.7858 -0.0097 H 1 UNK 0.0385 13 H6 1.3292 1.7618 -0.0117 H 1 UNK 0.0568 14 H7 1.3690 0.6382 1.3325 H 1 UNK 0.0568 @BOND 1 1 4 1 2 2 5 1 3 3 6 1 4 4 5 1 5 4 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBD01480 43 36 0 0 0 SMALL USER_CHARGES @ATOM 1 Fe -7.9330 -8.4429 -0.0285 Fe 1 UNK 0.0000 2 Fe1 7.3033 6.0108 0.6782 Fe 1 UNK 0.0000 3 Fe2 8.0427 -8.4693 -0.0236 Fe 1 UNK 0.0000 4 Fe3 -7.2410 6.3488 0.4871 Fe 1 UNK 0.0000 5 N -4.1559 5.8058 1.6896 N.1 1 UNK 0.0000 6 C -4.1104 1.2930 -1.1312 C.1 1 UNK 0.0000 7 Fe4 -4.1266 3.0618 -0.0327 Fe 1 UNK 0.0000 8 C1 -5.6042 3.8218 -1.2877 C.1 1 UNK 0.0000 9 C2 -4.1453 4.8253 1.0740 C.1 1 UNK 0.0000 10 C3 -2.6561 3.8563 -1.2746 C.1 1 UNK 0.0000 11 C4 -2.6400 2.2901 1.2046 C.1 1 UNK 0.0000 12 N1 -4.1013 0.3094 -1.7419 N.1 1 UNK 0.0000 13 N2 -1.8128 1.8610 1.8918 N.1 1 UNK 0.0000 14 N3 -1.8380 4.2979 -1.9647 N.1 1 UNK 0.0000 15 N4 -6.4260 4.2441 -1.9854 N.1 1 UNK 0.0000 16 N5 -6.4178 1.8407 1.9056 N.1 1 UNK 0.0000 17 C5 -5.5989 2.2769 1.2131 C.1 1 UNK 0.0000 18 N6 4.0584 5.8172 1.6705 N.1 1 UNK 0.0000 19 C6 4.0410 1.3039 -1.1500 C.1 1 UNK 0.0000 20 Fe5 4.0595 3.0768 -0.0585 Fe 1 UNK 0.0000 21 C7 2.5340 3.8511 -1.2454 C.1 1 UNK 0.0000 22 C8 4.0589 4.8379 1.0525 C.1 1 UNK 0.0000 23 C9 5.4874 3.8838 -1.3410 C.1 1 UNK 0.0000 24 C10 5.5720 2.3371 1.1666 C.1 1 UNK 0.0000 25 N7 4.0300 0.3174 -1.7563 N.1 1 UNK 0.0000 26 N8 6.4126 1.9267 1.8488 N.1 1 UNK 0.0000 27 N9 6.2819 4.3333 -2.0535 N.1 1 UNK 0.0000 28 N10 1.6849 4.2821 -1.9045 N.1 1 UNK 0.0000 29 N11 1.8147 1.8569 1.9348 N.1 1 UNK 0.0000 30 C11 2.6174 2.2921 1.2229 C.1 1 UNK 0.0000 31 N12 -0.0668 -1.6660 -1.8894 N.1 1 UNK 0.0000 32 C12 -0.0331 -5.9905 1.2129 C.1 1 UNK 0.0000 33 Fe6 -0.0453 -4.3017 -0.0050 Fe 1 UNK 0.0000 34 C13 -1.5115 -3.4409 1.1970 C.1 1 UNK 0.0000 35 C14 -0.0591 -2.6081 -1.2164 C.1 1 UNK 0.0000 36 C15 1.4355 -3.4348 1.1746 C.1 1 UNK 0.0000 37 C16 1.4180 -5.1632 -1.2100 C.1 1 UNK 0.0000 38 N13 -0.0264 -6.9298 1.8898 N.1 1 UNK 0.0000 39 N14 2.2314 -5.6426 -1.8801 N.1 1 UNK 0.0000 40 N15 2.2586 -2.9524 1.8304 N.1 1 UNK 0.0000 41 N16 -2.3267 -2.9620 1.8653 N.1 1 UNK 0.0000 42 N17 -2.3461 -5.6513 -1.8442 N.1 1 UNK 0.0000 43 C17 -1.5241 -5.1688 -1.1869 C.1 1 UNK 0.0000 @BOND 1 9 5 3 2 7 6 1 3 7 8 1 4 7 9 1 5 7 10 1 6 7 11 1 7 6 12 3 8 11 13 3 9 10 14 3 10 8 15 3 11 17 16 3 12 17 7 1 13 22 18 3 14 20 19 1 15 20 21 1 16 20 22 1 17 20 23 1 18 20 24 1 19 19 25 3 20 24 26 3 21 23 27 3 22 21 28 3 23 30 29 3 24 30 20 1 25 35 31 3 26 33 32 1 27 33 34 1 28 33 35 1 29 33 36 1 30 33 37 1 31 32 38 3 32 37 39 3 33 36 40 3 34 34 41 3 35 43 42 3 36 43 33 1 @MOLECULE FDBD01481 227 232 0 0 0 SMALL USER_CHARGES @ATOM 1 C -19.4514 0.9127 -0.6726 C.ar 1 UNK -0.0612 2 C1 -20.3131 -0.0288 -0.1036 C.ar 1 UNK -0.0612 3 C2 -19.7986 -1.2111 0.4347 C.ar 1 UNK -0.0540 4 C3 -18.4227 -1.4498 0.4057 C.ar 1 UNK -0.0179 5 C4 -17.5589 -0.5038 -0.1583 C.ar 1 UNK -0.0176 6 C5 -18.0747 0.6753 -0.7017 C.ar 1 UNK -0.0540 7 C6 -17.9095 -2.6341 0.9397 C.ar 1 UNK -0.0538 8 C7 -16.5334 -2.8738 0.9113 C.ar 1 UNK -0.0579 9 C8 -15.6705 -1.9257 0.3564 C.ar 1 UNK -0.0445 10 C9 -16.1824 -0.7397 -0.1775 C.ar 1 UNK -0.0508 11 N -13.2186 -3.2418 -1.6717 N.am 1 UNK -0.3039 12 C10 -13.6182 -1.9757 -1.0846 C.3 1 UNK 0.1033 13 C11 -14.1706 -2.1935 0.3368 C.3 1 UNK -0.0006 14 C12 -14.1728 -4.1006 -2.0814 C.2 1 UNK 0.2105 15 N1 -11.4069 -1.4359 -0.2476 N.am 1 UNK -0.3022 16 C13 -12.4480 -1.0414 -1.0065 C.2 1 UNK 0.2343 17 O -8.9841 -2.4828 -0.1846 O.2 1 UNK -0.2738 18 C14 -8.9994 -1.2779 0.0128 C.2 1 UNK 0.2343 19 C15 -10.2964 -0.5203 -0.0478 C.3 1 UNK 0.1034 20 C16 -6.5839 -2.2155 1.5568 C.3 1 UNK 0.0008 21 C17 -6.6113 -1.2285 0.3703 C.3 1 UNK 0.1034 22 N2 -7.8965 -0.5557 0.2931 N.am 1 UNK -0.3022 23 N3 -4.2512 -0.7535 0.3653 N.am 1 UNK -0.3006 24 C18 -5.4886 -0.2345 0.4829 C.2 1 UNK 0.2343 25 O1 -1.9461 -1.9232 0.0437 O.2 1 UNK -0.2737 26 C19 -1.8515 -0.7177 0.2149 C.2 1 UNK 0.2362 27 C20 -3.0829 0.1011 0.4820 C.3 1 UNK 0.1226 28 C21 0.5382 -1.2649 -1.5634 C.3 1 UNK -0.0007 29 C22 0.5329 -0.8069 -0.0913 C.3 1 UNK 0.1034 30 N4 -0.6793 -0.0546 0.1769 N.am 1 UNK -0.3021 31 O2 -12.4877 0.0191 -1.6089 O.2 1 UNK -0.2738 32 C23 -10.5001 0.2589 1.2689 C.3 1 UNK -0.0007 33 O3 -5.7203 0.9499 0.6668 O.2 1 UNK -0.2738 34 N5 2.8767 -0.3075 -0.4459 N.am 1 UNK -0.3025 35 C24 1.7597 -0.0041 0.2441 C.2 1 UNK 0.2343 36 O4 5.1352 -1.3461 -1.4075 O.2 1 UNK -0.2738 37 C25 5.2702 -0.5154 -0.5228 C.2 1 UNK 0.2339 38 C26 4.1221 0.3777 -0.1510 C.3 1 UNK 0.0994 39 C27 7.2140 -2.6654 0.2072 C.3 1 UNK -0.0236 40 C28 7.5496 -1.1979 -0.1238 C.3 1 UNK 0.0996 41 N6 6.4113 -0.3459 0.1735 N.am 1 UNK -0.3025 42 N7 9.8870 -1.4745 0.3957 N.am 1 UNK -0.3025 43 C29 8.7625 -0.7813 0.6576 C.2 1 UNK 0.2340 44 O5 12.4245 -2.8771 1.9825 O.2 1 UNK -0.2735 45 C30 12.0761 -2.2938 0.9687 C.2 1 UNK 0.2365 46 C31 11.1053 -1.1541 1.1144 C.3 1 UNK 0.0996 47 O6 1.7041 0.8616 1.1028 O.2 1 UNK -0.2738 48 O7 8.6963 0.1287 1.4688 O.2 1 UNK -0.2738 49 N8 12.5207 -2.6362 -0.2620 N.am 1 UNK -0.2884 50 C32 13.4290 -3.7526 -0.4284 C.3 1 UNK 0.1023 51 C33 13.6906 -3.7503 -1.9475 C.3 1 UNK -0.0243 52 C34 12.8439 -2.6210 -2.5750 C.3 1 UNK -0.0350 53 C35 12.0898 -1.9077 -1.4366 C.3 1 UNK 0.0156 54 C36 -13.6972 -5.3922 -2.6802 C.3 1 UNK 0.0122 55 O8 -15.3704 -3.8820 -1.9908 O.2 1 UNK -0.2761 56 C37 -11.9389 0.7551 1.3769 C.ar 1 UNK -0.0451 57 C38 -12.3406 1.9051 0.6923 C.ar 1 UNK -0.0571 58 C39 -13.6723 2.3236 0.7530 C.ar 1 UNK -0.0431 59 C40 -14.5947 1.6067 1.5193 C.ar 1 UNK 0.0410 60 C41 -14.1874 0.4722 2.2254 C.ar 1 UNK -0.0431 61 C42 -12.8574 0.0502 2.1590 C.ar 1 UNK -0.0571 62 Cl -16.2612 2.1317 1.5967 Cl 1 UNK -0.0835 63 C43 14.7186 -3.5129 0.3024 C.2 1 UNK 0.2342 64 O9 15.2029 -4.4158 0.9654 O.2 1 UNK -0.2738 65 N9 15.2718 -2.2899 0.1877 N.am 1 UNK -0.3027 66 C44 16.5256 -2.0262 0.8696 C.3 1 UNK 0.0964 67 C45 16.6342 -0.5614 1.1902 C.2 1 UNK 0.2306 68 N10 15.7042 -0.0602 2.0220 N.am 1 UNK -0.3278 69 O10 17.5277 0.1200 0.7143 O.2 1 UNK -0.2740 70 C46 17.6979 -2.5168 -0.0032 C.3 1 UNK -0.0381 71 C47 7.3497 -3.5220 -1.0656 C.3 1 UNK -0.0446 72 C48 8.8338 -3.6396 -1.4621 C.3 1 UNK -0.0626 73 C49 6.7778 -4.9267 -0.8015 C.3 1 UNK -0.0626 74 C50 1.2797 -2.5939 -1.6558 C.ar 1 UNK -0.0449 75 C51 0.6965 -3.7543 -1.1404 C.ar 1 UNK -0.0551 76 C52 1.3965 -4.9626 -1.1804 C.ar 1 UNK -0.0199 77 C53 2.6762 -5.0098 -1.7405 C.ar 1 UNK 0.1169 78 C54 3.2460 -3.8558 -2.2842 C.ar 1 UNK -0.0199 79 C55 2.5425 -2.6492 -2.2507 C.ar 1 UNK -0.0551 80 O11 3.3827 -6.2057 -1.7566 O.3 1 UNK -0.5068 81 C56 -5.3131 -3.0579 1.5105 C.ar 1 UNK -0.0270 82 C57 -4.3643 -2.9497 2.5290 C.ar 1 UNK -0.0556 83 C58 -3.1781 -3.6805 2.4359 C.ar 1 UNK -0.0433 84 C59 -2.9787 -4.5149 1.3332 C.ar 1 UNK 0.0276 85 N11 -3.9249 -4.6291 0.3775 N.ar 1 UNK -0.2630 86 C60 -5.0804 -3.9359 0.4487 C.ar 1 UNK 0.0308 87 C61 4.2486 1.6965 -0.9381 C.3 1 UNK -0.0259 88 C62 3.4565 2.8130 -0.2348 C.3 1 UNK -0.0481 89 C63 -2.9943 0.7170 1.8929 C.3 1 UNK 0.0711 90 O12 -2.9753 -0.3163 2.8816 O.3 1 UNK -0.3927 91 C64 11.7017 0.1733 0.6067 C.3 1 UNK -0.0259 92 C65 12.8122 0.6470 1.5616 C.3 1 UNK -0.0481 93 C66 2.0802 2.9688 -0.9068 C.3 1 UNK -0.0222 94 C67 1.1865 3.8520 -0.0182 C.3 1 UNK 0.0646 95 N12 0.3163 4.6546 -0.8577 N.pl3 1 UNK -0.2785 96 C68 0.4173 5.9610 -0.8930 C.cat 1 UNK 0.3455 97 N13 -0.4212 6.5747 -1.6830 N.pl3 1 UNK -0.2787 98 N14 1.3304 6.5300 -0.1519 N.pl3 1 UNK -0.2787 99 C69 -0.4698 8.0151 -1.8564 C.3 1 UNK 0.0617 100 C70 -0.0092 8.3739 -3.2812 C.3 1 UNK -0.0343 101 C71 1.5520 7.9631 -0.0915 C.3 1 UNK 0.0617 102 C72 2.9052 8.3028 -0.7427 C.3 1 UNK -0.0343 103 C73 13.2118 2.0921 1.2100 C.3 1 UNK -0.0222 104 C74 13.9510 2.1229 -0.1407 C.3 1 UNK 0.0646 105 N15 15.3804 2.0366 0.0951 N.pl3 1 UNK -0.2785 106 C75 16.1716 3.0560 -0.1240 C.cat 1 UNK 0.3455 107 N16 17.4366 2.8588 0.1293 N.pl3 1 UNK -0.2787 108 C76 18.4684 3.8649 -0.0411 C.3 1 UNK 0.0617 109 C77 19.0149 4.2709 1.3398 C.3 1 UNK -0.0343 110 N17 15.6427 4.1654 -0.5666 N.pl3 1 UNK -0.2787 111 C78 16.4004 5.3694 -0.8546 C.3 1 UNK 0.0617 112 C79 16.0394 6.4589 0.1716 C.3 1 UNK -0.0343 113 H -19.8324 1.7847 -1.0719 H 1 UNK 0.0618 114 H1 -21.3294 0.1491 -0.0810 H 1 UNK 0.0618 115 H2 -20.4348 -1.9075 0.8534 H 1 UNK 0.0624 116 H3 -17.4396 1.3703 -1.1242 H 1 UNK 0.0624 117 H4 -18.5465 -3.3317 1.3550 H 1 UNK 0.0624 118 H5 -16.1544 -3.7513 1.3003 H 1 UNK 0.0620 119 H6 -15.5439 -0.0390 -0.5855 H 1 UNK 0.0626 120 H7 -12.2657 -3.4694 -1.7690 H 1 UNK 0.1495 121 H8 -14.3780 -1.5501 -1.7063 H 1 UNK 0.0598 122 H9 -13.9865 -3.2035 0.6382 H 1 UNK 0.0336 123 H10 -13.6835 -1.5206 1.0112 H 1 UNK 0.0336 124 H11 -11.3987 -2.3298 0.1648 H 1 UNK 0.1495 125 H12 -10.2601 0.1639 -0.8697 H 1 UNK 0.0598 126 H13 -6.6107 -1.6661 2.4746 H 1 UNK 0.0336 127 H14 -7.4343 -2.8618 1.4936 H 1 UNK 0.0336 128 H15 -6.4736 -1.7833 -0.5342 H 1 UNK 0.0598 129 H16 -7.9610 0.4151 0.4436 H 1 UNK 0.1495 130 H17 -4.1382 -1.7173 0.1994 H 1 UNK 0.1496 131 H18 -3.1613 0.8963 -0.2296 H 1 UNK 0.0618 132 H19 -0.4678 -1.3887 -1.9062 H 1 UNK 0.0336 133 H20 1.0239 -0.5318 -2.1729 H 1 UNK 0.0336 134 H21 0.5512 -1.6732 0.5365 H 1 UNK 0.0598 135 H22 -0.6456 0.9177 0.3275 H 1 UNK 0.1495 136 H23 -9.8357 1.0974 1.2886 H 1 UNK 0.0336 137 H24 -10.2951 -0.3925 2.0927 H 1 UNK 0.0336 138 H25 2.8482 -0.9944 -1.1506 H 1 UNK 0.1495 139 H26 4.1341 0.6071 0.8941 H 1 UNK 0.0594 140 H27 7.8900 -3.0263 0.9539 H 1 UNK 0.0290 141 H28 6.2109 -2.7281 0.5744 H 1 UNK 0.0290 142 H29 7.7647 -1.1000 -1.1674 H 1 UNK 0.0594 143 H30 6.4726 0.3445 0.8727 H 1 UNK 0.1495 144 H31 9.8821 -2.1926 -0.2778 H 1 UNK 0.1495 145 H32 10.8884 -1.0218 2.1538 H 1 UNK 0.0594 146 H33 13.0328 -4.6716 -0.0497 H 1 UNK 0.0597 147 H34 13.4065 -4.6930 -2.3665 H 1 UNK 0.0288 148 H35 14.7298 -3.5903 -2.1459 H 1 UNK 0.0288 149 H36 12.1446 -3.0347 -3.2713 H 1 UNK 0.0281 150 H37 13.4720 -1.9297 -3.0971 H 1 UNK 0.0281 151 H38 12.3698 -0.8768 -1.3752 H 1 UNK 0.0465 152 H39 11.0279 -1.9049 -1.5680 H 1 UNK 0.0465 153 H40 -12.6274 -5.4130 -2.6796 H 1 UNK 0.0322 154 H41 -14.0550 -5.4724 -3.6854 H 1 UNK 0.0322 155 H42 -14.0702 -6.2119 -2.1024 H 1 UNK 0.0322 156 H43 -11.6542 2.4449 0.1423 H 1 UNK 0.0621 157 H44 -13.9744 3.1617 0.2321 H 1 UNK 0.0632 158 H45 -14.8683 -0.0536 2.7954 H 1 UNK 0.0632 159 H46 -12.5532 -0.7823 2.6877 H 1 UNK 0.0621 160 H47 14.8344 -1.5891 -0.3479 H 1 UNK 0.1495 161 H48 16.5608 -2.5604 1.7960 H 1 UNK 0.0592 162 H49 15.0002 -0.6458 2.3834 H 1 UNK 0.1450 163 H50 15.7273 0.8924 2.2696 H 1 UNK 0.1450 164 H51 17.6875 -1.9979 -0.9389 H 1 UNK 0.0252 165 H52 17.5977 -3.5678 -0.1771 H 1 UNK 0.0252 166 H53 18.6222 -2.3252 0.5006 H 1 UNK 0.0252 167 H54 6.8078 -3.0566 -1.8623 H 1 UNK 0.0296 168 H55 9.3794 -4.1047 -0.6678 H 1 UNK 0.0232 169 H56 9.2325 -2.6637 -1.6450 H 1 UNK 0.0232 170 H57 8.9202 -4.2321 -2.3489 H 1 UNK 0.0232 171 H58 7.3217 -5.3892 -0.0045 H 1 UNK 0.0232 172 H59 6.8682 -5.5208 -1.6868 H 1 UNK 0.0232 173 H60 5.7460 -4.8464 -0.5296 H 1 UNK 0.0232 174 H61 -0.2500 -3.7188 -0.7307 H 1 UNK 0.0621 175 H62 0.9690 -5.8199 -0.7966 H 1 UNK 0.0654 176 H63 4.1853 -3.8946 -2.7100 H 1 UNK 0.0654 177 H64 2.9555 -1.7991 -2.6652 H 1 UNK 0.0621 178 H65 3.0013 -6.9801 -1.3922 H 1 UNK 0.2921 179 H66 -4.5376 -2.3369 3.3410 H 1 UNK 0.0621 180 H67 -2.4584 -3.6053 3.1717 H 1 UNK 0.0633 181 H68 -2.0997 -5.0489 1.2486 H 1 UNK 0.0829 182 H69 -5.7962 -4.0549 -0.2851 H 1 UNK 0.0832 183 H70 3.8618 1.5571 -1.9259 H 1 UNK 0.0288 184 H71 5.2801 1.9770 -0.9860 H 1 UNK 0.0288 185 H72 3.9959 3.7341 -0.3094 H 1 UNK 0.0267 186 H73 3.3229 2.5598 0.7962 H 1 UNK 0.0267 187 H74 -3.8427 1.3480 2.0572 H 1 UNK 0.0580 188 H75 -2.0936 1.2896 1.9684 H 1 UNK 0.0580 189 H76 -3.7897 -0.8394 2.8183 H 1 UNK 0.2095 190 H77 10.9314 0.9146 0.5626 H 1 UNK 0.0288 191 H78 12.1155 0.0237 -0.3687 H 1 UNK 0.0288 192 H79 13.6643 0.0075 1.4624 H 1 UNK 0.0267 193 H80 12.4542 0.6117 2.5693 H 1 UNK 0.0267 194 H81 1.6282 2.0063 -1.0263 H 1 UNK 0.0296 195 H82 2.1965 3.4236 -1.8683 H 1 UNK 0.0296 196 H83 1.7997 4.4948 0.5781 H 1 UNK 0.0655 197 H84 0.5940 3.2320 0.6217 H 1 UNK 0.0655 198 H85 -0.3640 4.2086 -1.4122 H 1 UNK 0.2578 199 H86 -1.0605 6.0265 -2.1930 H 1 UNK 0.2578 200 H87 1.9039 5.9506 0.4000 H 1 UNK 0.2578 201 H88 0.1770 8.4826 -1.1437 H 1 UNK 0.0652 202 H89 -1.4717 8.3597 -1.7070 H 1 UNK 0.0652 203 H90 0.9927 8.0289 -3.4296 H 1 UNK 0.0260 204 H91 -0.0437 9.4355 -3.4105 H 1 UNK 0.0260 205 H92 -0.6566 7.9066 -3.9936 H 1 UNK 0.0260 206 H93 1.5588 8.2799 0.9305 H 1 UNK 0.0652 207 H94 0.7677 8.4670 -0.6167 H 1 UNK 0.0652 208 H95 3.6900 7.7992 -0.2179 H 1 UNK 0.0260 209 H96 3.0672 9.3595 -0.6981 H 1 UNK 0.0260 210 H97 2.8988 7.9858 -1.7646 H 1 UNK 0.0260 211 H98 13.8543 2.4775 1.9739 H 1 UNK 0.0296 212 H99 12.3289 2.6924 1.1399 H 1 UNK 0.0296 213 H100 13.7270 3.0366 -0.6504 H 1 UNK 0.0655 214 H101 13.6354 1.2960 -0.7420 H 1 UNK 0.0655 215 H102 15.7634 1.1926 0.4272 H 1 UNK 0.2578 216 H103 17.7081 1.9710 0.4568 H 1 UNK 0.2578 217 H104 18.0543 4.7229 -0.5281 H 1 UNK 0.0652 218 H105 19.2622 3.4673 -0.6384 H 1 UNK 0.0652 219 H106 18.2197 4.6682 1.9354 H 1 UNK 0.0260 220 H107 19.7750 5.0141 1.2181 H 1 UNK 0.0260 221 H108 19.4298 3.4126 1.8256 H 1 UNK 0.0260 222 H109 14.6695 4.1861 -0.7140 H 1 UNK 0.2578 223 H110 16.1626 5.7138 -1.8394 H 1 UNK 0.0652 224 H111 17.4471 5.1555 -0.7954 H 1 UNK 0.0652 225 H112 14.9926 6.6723 0.1119 H 1 UNK 0.0260 226 H113 16.5971 7.3472 -0.0401 H 1 UNK 0.0260 227 H114 16.2776 6.1144 1.1562 H 1 UNK 0.0260 @BOND 1 1 2 ar 2 6 1 ar 3 3 2 ar 4 4 3 ar 5 5 4 ar 6 7 4 ar 7 5 6 ar 8 10 5 ar 9 8 7 ar 10 9 8 ar 11 9 10 ar 12 13 9 1 13 11 14 am 14 12 11 1 15 12 13 1 16 16 12 1 17 14 54 1 18 14 55 2 19 15 16 am 20 16 31 2 21 18 17 2 22 22 18 am 23 19 15 1 24 18 19 1 25 19 32 1 26 20 81 1 27 21 20 1 28 21 22 1 29 24 21 1 30 23 24 am 31 24 33 2 32 26 25 2 33 30 26 am 34 27 23 1 35 26 27 1 36 27 89 1 37 28 74 1 38 29 28 1 39 29 30 1 40 35 29 1 41 32 56 1 42 34 35 am 43 35 47 2 44 37 36 2 45 41 37 am 46 38 34 1 47 37 38 1 48 38 87 1 49 39 71 1 50 40 39 1 51 40 41 1 52 43 40 1 53 42 43 am 54 43 48 2 55 45 44 2 56 45 49 am 57 46 42 1 58 46 45 1 59 46 91 1 60 49 50 1 61 49 53 1 62 50 51 1 63 50 63 1 64 51 52 1 65 52 53 1 66 56 57 ar 67 56 61 ar 68 57 58 ar 69 58 59 ar 70 59 60 ar 71 59 62 1 72 60 61 ar 73 63 64 2 74 63 65 am 75 65 66 1 76 66 67 1 77 66 70 1 78 67 68 am 79 67 69 2 80 71 72 1 81 71 73 1 82 74 75 ar 83 74 79 ar 84 75 76 ar 85 76 77 ar 86 77 78 ar 87 77 80 1 88 78 79 ar 89 81 82 ar 90 81 86 ar 91 82 83 ar 92 83 84 ar 93 84 85 ar 94 85 86 ar 95 87 88 1 96 88 93 1 97 89 90 1 98 91 92 1 99 92 103 1 100 93 94 1 101 94 95 1 102 95 96 2 103 96 97 1 104 96 98 1 105 97 99 1 106 98 101 1 107 99 100 1 108 101 102 1 109 103 104 1 110 104 105 1 111 105 106 2 112 106 107 1 113 106 110 1 114 107 108 1 115 108 109 1 116 110 111 1 117 111 112 1 118 1 113 1 119 2 114 1 120 3 115 1 121 6 116 1 122 7 117 1 123 8 118 1 124 10 119 1 125 11 120 1 126 12 121 1 127 13 122 1 128 13 123 1 129 15 124 1 130 19 125 1 131 20 126 1 132 20 127 1 133 21 128 1 134 22 129 1 135 23 130 1 136 27 131 1 137 28 132 1 138 28 133 1 139 29 134 1 140 30 135 1 141 32 136 1 142 32 137 1 143 34 138 1 144 38 139 1 145 39 140 1 146 39 141 1 147 40 142 1 148 41 143 1 149 42 144 1 150 46 145 1 151 50 146 1 152 51 147 1 153 51 148 1 154 52 149 1 155 52 150 1 156 53 151 1 157 53 152 1 158 54 153 1 159 54 154 1 160 54 155 1 161 57 156 1 162 58 157 1 163 60 158 1 164 61 159 1 165 65 160 1 166 66 161 1 167 68 162 1 168 68 163 1 169 70 164 1 170 70 165 1 171 70 166 1 172 71 167 1 173 72 168 1 174 72 169 1 175 72 170 1 176 73 171 1 177 73 172 1 178 73 173 1 179 75 174 1 180 76 175 1 181 78 176 1 182 79 177 1 183 80 178 1 184 82 179 1 185 83 180 1 186 84 181 1 187 86 182 1 188 87 183 1 189 87 184 1 190 88 185 1 191 88 186 1 192 89 187 1 193 89 188 1 194 90 189 1 195 91 190 1 196 91 191 1 197 92 192 1 198 92 193 1 199 93 194 1 200 93 195 1 201 94 196 1 202 94 197 1 203 95 198 1 204 97 199 1 205 98 200 1 206 99 201 1 207 99 202 1 208 100 203 1 209 100 204 1 210 100 205 1 211 101 206 1 212 101 207 1 213 102 208 1 214 102 209 1 215 102 210 1 216 103 211 1 217 103 212 1 218 104 213 1 219 104 214 1 220 105 215 1 221 107 216 1 222 108 217 1 223 108 218 1 224 109 219 1 225 109 220 1 226 109 221 1 227 110 222 1 228 111 223 1 229 111 224 1 230 112 225 1 231 112 226 1 232 112 227 1 @MOLECULE FDBD01482 63 67 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.4544 2.7540 -1.1637 Cl 1 UNK -0.1173 2 F -1.5045 -0.4209 -1.1586 F 1 UNK -0.2380 3 O 2.8641 -0.5535 -1.1328 O.3 1 UNK -0.3321 4 O1 3.4876 -2.2240 0.3989 O.3 1 UNK -0.3426 5 O2 -0.9389 2.7771 0.4109 O.3 1 UNK -0.3886 6 O3 4.8594 0.8437 1.0233 O.2 1 UNK -0.2930 7 O4 -6.6907 -0.8043 -1.4602 O.2 1 UNK -0.2927 8 C 1.4079 0.6451 0.4789 C.3 1 UNK 0.0122 9 C1 0.5961 -0.6511 0.6959 C.3 1 UNK -0.0241 10 C2 -0.8671 -0.4037 1.0948 C.3 1 UNK 0.0001 11 C3 2.7982 0.0296 0.1664 C.3 1 UNK 0.1628 12 C4 -1.5703 0.4041 -0.0424 C.3 1 UNK 0.1492 13 C5 1.4938 -1.4872 1.6108 C.3 1 UNK -0.0195 14 C6 2.9250 -1.1455 1.1404 C.3 1 UNK 0.0986 15 C7 0.7424 1.4185 -0.6753 C.3 1 UNK -0.0150 16 C8 -0.7677 1.6731 -0.4638 C.3 1 UNK 0.0907 17 C9 -3.1159 0.6227 0.2218 C.3 1 UNK 0.0263 18 C10 -1.5865 -1.7439 1.3215 C.3 1 UNK -0.0432 19 C11 1.5176 1.5241 1.7542 C.3 1 UNK -0.0561 20 C12 -3.7590 -0.7298 0.5614 C.2 1 UNK -0.0572 21 C13 -3.0660 -1.5524 1.6211 C.3 1 UNK -0.0304 22 C14 3.9311 1.0115 0.2338 C.2 1 UNK 0.1825 23 C15 3.4583 -1.8460 -0.9787 C.3 1 UNK 0.1663 24 C16 -3.7581 1.2100 -1.0698 C.3 1 UNK -0.0339 25 C17 -3.4218 1.5706 1.4041 C.3 1 UNK -0.0528 26 C18 -5.2737 1.0932 -1.1028 C.3 1 UNK 0.0107 27 C19 -4.8956 -1.1839 0.0075 C.2 1 UNK -0.0194 28 C20 3.8398 2.1853 -0.7140 C.3 1 UNK 0.0839 29 C21 4.8907 -1.8075 -1.5039 C.3 1 UNK -0.0108 30 C22 2.6358 -2.8652 -1.7581 C.3 1 UNK -0.0108 31 C23 -5.6864 -0.3439 -0.9214 C.2 1 UNK 0.1561 32 H -1.8857 2.9392 0.5455 H 1 UNK 0.2099 33 H1 0.3979 -1.2134 -0.1926 H 1 UNK 0.0312 34 H2 -0.9043 0.1554 2.0063 H 1 UNK 0.0335 35 H3 1.2927 -2.5313 1.4907 H 1 UNK 0.0294 36 H4 1.3385 -1.2744 2.6479 H 1 UNK 0.0294 37 H5 3.5386 -0.9348 1.9913 H 1 UNK 0.0631 38 H6 0.8669 0.8543 -1.5759 H 1 UNK 0.0297 39 H7 1.2170 2.3762 -0.7244 H 1 UNK 0.0297 40 H8 -1.1986 1.9259 -1.4100 H 1 UNK 0.0625 41 H9 -1.1288 -2.2463 2.1479 H 1 UNK 0.0272 42 H10 -1.5027 -2.3203 0.4239 H 1 UNK 0.0272 43 H11 1.9826 0.9612 2.5364 H 1 UNK 0.0236 44 H12 0.5391 1.8255 2.0649 H 1 UNK 0.0236 45 H13 2.1067 2.3913 1.5401 H 1 UNK 0.0236 46 H14 -3.1656 -1.0554 2.5634 H 1 UNK 0.0310 47 H15 -3.5256 -2.5185 1.6408 H 1 UNK 0.0310 48 H16 -3.3599 0.6865 -1.9138 H 1 UNK 0.0279 49 H17 -3.5231 2.2537 -1.0906 H 1 UNK 0.0279 50 H18 -2.9853 1.1776 2.2985 H 1 UNK 0.0239 51 H19 -4.4811 1.6528 1.5305 H 1 UNK 0.0239 52 H20 -3.0107 2.5375 1.2016 H 1 UNK 0.0239 53 H21 -5.6356 1.4491 -2.0448 H 1 UNK 0.0345 54 H22 -5.6874 1.6791 -0.3088 H 1 UNK 0.0345 55 H23 -5.2239 -2.1358 0.2335 H 1 UNK 0.0652 56 H24 3.3152 1.8840 -1.5966 H 1 UNK 0.0509 57 H25 3.3184 2.9818 -0.2256 H 1 UNK 0.0509 58 H26 5.4553 -1.0885 -0.9478 H 1 UNK 0.0281 59 H27 4.8841 -1.5333 -2.5381 H 1 UNK 0.0281 60 H28 5.3370 -2.7737 -1.3939 H 1 UNK 0.0281 61 H29 1.6353 -2.8809 -1.3791 H 1 UNK 0.0281 62 H30 3.0738 -3.8354 -1.6491 H 1 UNK 0.0281 63 H31 2.6209 -2.5949 -2.7933 H 1 UNK 0.0281 @BOND 1 1 28 1 2 2 12 1 3 3 11 1 4 3 23 1 5 4 14 1 6 4 23 1 7 5 16 1 8 6 22 2 9 7 31 2 10 8 9 1 11 8 11 1 12 8 15 1 13 8 19 1 14 9 10 1 15 9 13 1 16 10 12 1 17 10 18 1 18 11 14 1 19 11 22 1 20 12 16 1 21 12 17 1 22 13 14 1 23 15 16 1 24 17 20 1 25 17 24 1 26 17 25 1 27 18 21 1 28 20 21 1 29 20 27 2 30 22 28 1 31 23 29 1 32 23 30 1 33 24 26 1 34 26 31 1 35 27 31 1 36 5 32 1 37 9 33 1 38 10 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 19 45 1 50 21 46 1 51 21 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 30 63 1 @MOLECULE FDBD01483 57 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2507 -0.5372 1.7196 O.3 1 UNK -0.3784 2 N -4.5820 -0.2140 0.0963 N.4 1 UNK 0.2465 3 N1 -1.7014 -0.2850 -0.4451 N.4 1 UNK 0.2450 4 C 0.8239 1.1894 0.1899 C.3 1 UNK -0.0029 5 C1 0.6754 -0.3206 0.3668 C.3 1 UNK 0.1330 6 C2 -0.3933 -0.9262 -0.5734 C.3 1 UNK 0.0026 7 C3 1.8144 1.7602 1.2137 C.3 1 UNK -0.0471 8 C4 1.2625 1.5269 -1.2416 C.3 1 UNK -0.0471 9 C5 -4.0087 -0.1597 -1.3215 C.3 1 UNK 0.0107 10 C6 -3.5435 0.3068 1.0923 C.3 1 UNK 0.0107 11 C7 -2.6527 -0.8564 -1.4036 C.3 1 UNK 0.0096 12 C8 -2.2034 -0.4060 0.9273 C.3 1 UNK 0.0096 13 C9 2.0205 3.2611 1.0227 C.3 1 UNK -0.0527 14 C10 1.4696 3.0281 -1.4286 C.3 1 UNK -0.0527 15 C11 2.4480 3.5934 -0.4036 C.3 1 UNK -0.0530 16 C12 2.0103 -1.0362 0.1348 C.ar 1 UNK -0.0108 17 C13 -5.8121 0.6979 0.1571 C.3 1 UNK -0.0411 18 C14 -5.0421 -1.6256 0.4577 C.3 1 UNK -0.0411 19 C15 2.8460 -1.2314 1.2090 C.ar 1 UNK -0.0557 20 C16 2.3185 -1.4550 -1.1381 C.ar 1 UNK -0.0557 21 C17 4.0612 -1.8830 0.9980 C.ar 1 UNK -0.0614 22 C18 3.5336 -2.1067 -1.3490 C.ar 1 UNK -0.0614 23 C19 4.4048 -2.3207 -0.2807 C.ar 1 UNK -0.0617 24 H -0.5944 -0.0852 1.8695 H 1 UNK 0.2109 25 H1 -1.5961 0.7072 -0.6571 H 1 UNK 0.2039 26 H2 -0.1299 1.6430 0.3612 H 1 UNK 0.0334 27 H3 -0.0586 -0.8174 -1.5839 H 1 UNK 0.0846 28 H4 -0.5137 -1.9534 -0.2990 H 1 UNK 0.0846 29 H5 2.7554 1.2636 1.1002 H 1 UNK 0.0269 30 H6 1.4124 1.6002 2.1923 H 1 UNK 0.0269 31 H7 0.5083 1.1931 -1.9233 H 1 UNK 0.0269 32 H8 2.1939 1.0352 -1.4302 H 1 UNK 0.0269 33 H9 -3.8917 0.8639 -1.6103 H 1 UNK 0.0868 34 H10 -4.6863 -0.6654 -1.9773 H 1 UNK 0.0868 35 H11 -3.9035 0.1445 2.0868 H 1 UNK 0.0868 36 H12 -3.3940 1.3499 0.9068 H 1 UNK 0.0868 37 H13 -2.7817 -1.8966 -1.1887 H 1 UNK 0.0868 38 H14 -2.2617 -0.7194 -2.3901 H 1 UNK 0.0868 39 H15 -1.4923 0.0289 1.5982 H 1 UNK 0.0868 40 H16 -2.3437 -1.4441 1.1454 H 1 UNK 0.0868 41 H17 2.7788 3.5961 1.6992 H 1 UNK 0.0265 42 H18 1.0904 3.7534 1.2161 H 1 UNK 0.0265 43 H19 0.5279 3.5245 -1.3200 H 1 UNK 0.0265 44 H20 1.8774 3.1901 -2.4045 H 1 UNK 0.0265 45 H21 3.4172 3.1765 -0.5818 H 1 UNK 0.0265 46 H22 2.4652 4.6581 -0.5087 H 1 UNK 0.0265 47 H23 -5.5267 1.6988 -0.0913 H 1 UNK 0.0778 48 H24 -6.2218 0.6787 1.1454 H 1 UNK 0.0778 49 H25 -6.5466 0.3530 -0.5403 H 1 UNK 0.0778 50 H26 -4.2060 -2.2925 0.4255 H 1 UNK 0.0778 51 H27 -5.7836 -1.9492 -0.2425 H 1 UNK 0.0778 52 H28 -5.4589 -1.6235 1.4432 H 1 UNK 0.0778 53 H29 2.5801 -0.9031 2.1506 H 1 UNK 0.0621 54 H30 1.6653 -1.2908 -1.9200 H 1 UNK 0.0621 55 H31 4.7059 -2.0412 1.7881 H 1 UNK 0.0618 56 H32 3.7881 -2.4305 -2.2953 H 1 UNK 0.0618 57 H33 5.3037 -2.8030 -0.4367 H 1 UNK 0.0618 @BOND 1 1 5 1 2 2 9 1 3 2 10 1 4 2 17 1 5 2 18 1 6 3 6 1 7 3 11 1 8 3 12 1 9 4 5 1 10 4 7 1 11 4 8 1 12 5 6 1 13 5 16 1 14 7 13 1 15 8 14 1 16 9 11 1 17 10 12 1 18 13 15 1 19 14 15 1 20 16 19 ar 21 16 20 ar 22 19 21 ar 23 20 22 ar 24 21 23 ar 25 22 23 ar 26 1 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 17 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 20 54 1 57 21 55 1 58 22 56 1 59 23 57 1 @MOLECULE FDBD01484 197 202 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.8518 -0.3139 -2.3439 C.3 1 UNK -0.0454 2 C1 0.9161 -7.2338 -0.3508 C.3 1 UNK -0.0626 3 C2 -0.9840 -7.9986 1.0980 C.3 1 UNK -0.0626 4 C3 7.5858 -0.6596 -1.5386 C.3 1 UNK 0.0403 5 C4 -4.5048 -11.2518 0.5750 C.ar 1 UNK -0.0617 6 C5 -3.9052 -10.1156 1.1250 C.ar 1 UNK -0.0613 7 C6 -5.3014 -11.1384 -0.5673 C.ar 1 UNK -0.0613 8 C7 4.8326 8.3695 -0.9503 C.3 1 UNK -0.0611 9 C8 4.8713 9.7323 -1.2764 C.3 1 UNK -0.0598 10 C9 5.2042 -7.0512 -1.6404 C.3 1 UNK -0.0198 11 C10 8.7384 -5.7651 -0.1067 C.3 1 UNK -0.0350 12 C11 -4.1083 -8.8642 0.5374 C.ar 1 UNK -0.0526 13 C12 -5.4958 -9.8884 -1.1606 C.ar 1 UNK -0.0526 14 C13 3.6927 7.7900 -0.3820 C.3 1 UNK -0.0523 15 C14 3.7719 10.5675 -1.0466 C.3 1 UNK -0.0378 16 C15 4.0901 -6.2432 -0.9461 C.3 1 UNK -0.0190 17 C16 8.9417 -4.2937 0.3146 C.3 1 UNK -0.0242 18 C17 -5.9706 -0.0384 -1.6596 C.3 1 UNK -0.0550 19 C18 -5.9929 1.2227 0.4062 C.3 1 UNK -0.0550 20 C19 -7.3121 -0.3768 -1.4690 C.3 1 UNK -0.0199 21 C20 -7.3363 0.8854 0.5971 C.3 1 UNK -0.0199 22 C21 -6.8231 7.0860 -0.5988 C.3 1 UNK -0.0134 23 C22 -8.1821 7.6511 -1.0362 C.3 1 UNK 0.0254 24 C23 5.1755 -8.5063 -1.1383 C.3 1 UNK 0.0647 25 C24 7.2501 -6.1077 0.0969 C.3 1 UNK 0.0156 26 C25 0.5221 -6.1472 1.9052 C.3 1 UNK -0.0195 27 C26 -3.8181 1.0502 -0.8940 C.3 1 UNK 0.0035 28 C27 0.8634 7.0354 0.9151 C.3 1 UNK 0.0055 29 C28 -2.5596 9.8091 0.9952 C.3 1 UNK 0.0222 30 C29 -1.9710 -3.5512 -0.8848 C.3 1 UNK 0.0245 31 C30 0.6480 9.5926 0.4127 C.3 1 UNK 0.0060 32 C31 -3.6586 12.1257 1.5061 C.3 1 UNK 0.0243 33 C32 -5.1127 -7.3956 -1.2766 C.3 1 UNK 0.1773 34 C33 -3.8964 -5.3147 -0.9031 C.3 1 UNK 0.1922 35 C34 0.7870 1.9244 -0.6977 C.3 1 UNK 0.0752 36 C35 -2.6586 13.2997 -0.1092 C.3 1 UNK 0.0936 37 C36 -2.7106 -7.0523 -1.6897 C.3 1 UNK 0.2458 38 C37 -0.1465 -6.7794 0.6679 C.3 1 UNK -0.0443 39 C38 -5.3030 0.7388 -0.7079 C.3 1 UNK -0.0446 40 C39 -4.8970 -8.7519 -0.6111 C.ar 1 UNK 0.0172 41 C40 1.3555 8.3866 0.4051 C.3 1 UNK -0.0199 42 C41 -2.8059 11.2988 0.7765 C.3 1 UNK 0.0613 43 C42 -2.5731 -4.9340 -1.1172 C.3 1 UNK 0.0869 44 C43 -7.9920 0.0775 -0.3348 C.3 1 UNK 0.1169 45 C44 2.6075 8.6356 -0.1485 C.3 1 UNK 0.0029 46 C45 2.6423 9.9852 -0.4708 C.3 1 UNK 0.0467 47 C46 -6.4140 7.9586 0.6019 C.3 1 UNK 0.1294 48 C47 4.4058 -5.8786 0.5286 C.3 1 UNK 0.1302 49 C48 1.0695 -4.7340 1.5929 C.3 1 UNK 0.1292 50 C49 -2.9513 0.4590 0.2471 C.3 1 UNK 0.1329 51 C50 -0.2653 6.4581 0.0358 C.3 1 UNK 0.1330 52 C51 -2.9702 8.9582 -0.2301 C.3 1 UNK 0.1344 53 C52 -2.0924 -3.1158 0.5956 C.3 1 UNK 0.1344 54 C53 -0.0901 2.7790 0.2418 C.3 1 UNK 0.1518 55 C54 7.5465 -3.6776 0.5346 C.3 1 UNK 0.1013 56 C55 -8.4422 8.6718 0.0296 C.2 1 UNK 0.1832 57 C56 -5.1907 8.7578 0.2477 C.2 1 UNK 0.2086 58 C57 2.3517 -4.9016 0.8208 C.2 1 UNK 0.2086 59 C58 -2.9322 -1.0464 0.1447 C.2 1 UNK 0.2089 60 C59 -0.4230 5.0317 0.4969 C.2 1 UNK 0.2090 61 C60 -1.7777 8.0920 -0.5385 C.2 1 UNK 0.2090 62 C61 -1.0007 -3.7969 1.3802 C.2 1 UNK 0.2090 63 C62 -1.4879 2.2142 0.2467 C.2 1 UNK 0.2109 64 C63 7.2735 -2.6550 -0.5357 C.2 1 UNK 0.2037 65 C64 5.3356 -4.6903 0.6472 C.2 1 UNK 0.2408 66 C65 7.2479 -9.4028 -0.3326 C.cat 1 UNK 0.3762 67 N 6.8882 -9.1721 0.8485 N.pl3 1 UNK -0.1298 68 N1 8.4076 -9.9470 -0.5528 N.pl3 1 UNK -0.2893 69 N2 -3.5301 13.3318 0.9192 N.4 1 UNK -0.3506 70 N3 7.9343 -1.5655 -0.4692 N.2 1 UNK -0.2535 71 N4 6.4807 -9.1070 -1.3416 N.pl3 1 UNK -0.2761 72 N5 1.4588 10.5269 -0.1295 N.4 1 UNK -0.3604 73 N6 -2.2149 12.0319 -0.1824 N.3 1 UNK -0.2408 74 N7 -1.8871 -5.9931 -1.5797 N.4 1 UNK -0.3069 75 N8 -7.5232 8.8389 0.8919 N.2 1 UNK -0.2419 76 N9 3.2076 -5.7028 1.3316 N.2 1 UNK -0.2402 77 N10 0.1211 -3.9771 0.7935 N.2 1 UNK -0.2401 78 N11 -1.5827 0.9394 0.1971 N.2 1 UNK -0.2397 79 N12 -1.4767 7.2073 0.3359 N.2 1 UNK -0.2397 80 N13 -4.0984 8.1087 0.1037 N.2 1 UNK -0.2397 81 N14 -1.9822 -1.6733 0.7302 N.2 1 UNK -0.2397 82 N15 -0.0248 4.1217 -0.3089 N.2 1 UNK -0.2377 83 N16 -3.9152 -6.6077 -1.2777 N.4 1 UNK -0.1832 84 N17 6.6661 -4.8254 0.4259 N.am 1 UNK -0.2881 85 O 2.1284 2.4231 -0.7230 O.3 1 UNK -0.3924 86 O1 -9.3223 -0.2746 -0.1356 O.3 1 UNK -0.5068 87 O2 -9.5118 9.3251 0.0694 O.2 1 UNK -0.4956 88 O3 -5.3056 10.0162 0.1125 O.2 1 UNK -0.4942 89 O4 2.5060 -4.2653 -0.2576 O.2 1 UNK -0.4942 90 O5 -3.8638 -1.6348 -0.5148 O.2 1 UNK -0.4942 91 O6 -0.9219 4.8109 1.6490 O.2 1 UNK -0.4942 92 O7 -1.1398 8.3066 -1.6258 O.2 1 UNK -0.4942 93 O8 -1.2486 -4.1743 2.5789 O.2 1 UNK -0.4942 94 O9 -2.4805 3.0106 0.3064 O.2 1 UNK -0.4941 95 O10 6.4187 -2.9099 -1.4387 O.2 1 UNK -0.4944 96 O11 4.8529 -3.6117 0.9548 O.2 1 UNK -0.2732 97 C66 18.7223 1.7802 -0.6482 C.3 1 UNK -0.0252 98 C67 18.8647 0.6725 0.3546 C.2 1 UNK 0.0387 99 O12 19.3298 -0.4290 -0.0429 O.co2 1 UNK -0.5501 100 O13 18.5118 0.9009 1.5424 O.co2 1 UNK -0.5501 101 C68 -0.1408 -20.2120 0.1007 C.3 1 UNK -0.0252 102 C69 -0.8575 -21.5290 0.0315 C.2 1 UNK 0.0387 103 O14 -0.1627 -22.5796 -0.0021 O.co2 1 UNK -0.5501 104 O15 -2.1173 -21.5165 0.0107 O.co2 1 UNK -0.5501 105 H 8.5975 0.3573 -3.1374 H 1 UNK 0.0247 106 H1 9.2691 -1.2096 -2.7544 H 1 UNK 0.0247 107 H2 9.5686 0.1508 -1.6995 H 1 UNK 0.0247 108 H3 0.4326 -7.6689 -1.2004 H 1 UNK 0.0232 109 H4 1.5590 -7.9584 0.1036 H 1 UNK 0.0232 110 H5 1.4947 -6.3897 -0.6632 H 1 UNK 0.0232 111 H6 -1.4466 -8.4350 0.2375 H 1 UNK 0.0232 112 H7 -1.7389 -7.6868 1.7892 H 1 UNK 0.0232 113 H8 -0.3482 -8.7208 1.5661 H 1 UNK 0.0232 114 H9 6.8686 -1.1249 -2.1820 H 1 UNK 0.0506 115 H10 7.1658 0.2350 -1.1286 H 1 UNK 0.0506 116 H11 -4.3592 -12.1750 1.0127 H 1 UNK 0.0618 117 H12 -3.3123 -10.2008 1.9653 H 1 UNK 0.0618 118 H13 -5.7458 -11.9771 -0.9724 H 1 UNK 0.0618 119 H14 5.6611 7.7820 -1.1330 H 1 UNK 0.0618 120 H15 5.7279 10.1279 -1.6945 H 1 UNK 0.0618 121 H16 6.1546 -6.6149 -1.4139 H 1 UNK 0.0296 122 H17 5.0470 -7.0370 -2.6987 H 1 UNK 0.0296 123 H18 9.3460 -6.4050 0.4985 H 1 UNK 0.0281 124 H19 9.0192 -5.9049 -1.1297 H 1 UNK 0.0281 125 H20 -3.6762 -8.0233 0.9512 H 1 UNK 0.0622 126 H21 -6.0823 -9.8045 -2.0056 H 1 UNK 0.0622 127 H22 3.6564 6.7858 -0.1469 H 1 UNK 0.0624 128 H23 3.7958 11.5696 -1.2922 H 1 UNK 0.0638 129 H24 3.1911 -6.8232 -0.9650 H 1 UNK 0.0291 130 H25 3.9946 -5.3214 -1.4810 H 1 UNK 0.0291 131 H26 9.4588 -3.7612 -0.4561 H 1 UNK 0.0288 132 H27 9.5248 -4.2353 1.2099 H 1 UNK 0.0288 133 H28 -5.4718 -0.3620 -2.5031 H 1 UNK 0.0621 134 H29 -5.5111 1.8291 1.0883 H 1 UNK 0.0621 135 H30 -7.8011 -0.9616 -2.1646 H 1 UNK 0.0654 136 H31 -7.8431 1.2332 1.4261 H 1 UNK 0.0654 137 H32 -6.1064 7.1692 -1.3890 H 1 UNK 0.0295 138 H33 -6.8748 6.0469 -0.3489 H 1 UNK 0.0295 139 H34 -8.9365 6.8924 -1.0424 H 1 UNK 0.0360 140 H35 -8.1885 8.0483 -2.0297 H 1 UNK 0.0360 141 H36 4.4386 -9.0585 -1.6833 H 1 UNK 0.0655 142 H37 4.9306 -8.5225 -0.0968 H 1 UNK 0.0655 143 H38 7.1217 -6.8061 0.8973 H 1 UNK 0.0465 144 H39 6.8018 -6.5697 -0.7578 H 1 UNK 0.0465 145 H40 1.3315 -6.7719 2.2205 H 1 UNK 0.0293 146 H41 -0.2138 -6.0596 2.6770 H 1 UNK 0.0293 147 H42 -3.6878 2.1121 -0.9117 H 1 UNK 0.0339 148 H43 -3.5006 0.6050 -1.8137 H 1 UNK 0.0339 149 H44 0.4958 7.1564 1.9126 H 1 UNK 0.0339 150 H45 1.6865 6.3524 0.8844 H 1 UNK 0.0339 151 H46 -3.1277 9.4875 1.8430 H 1 UNK 0.0354 152 H47 -1.5102 9.6711 1.1518 H 1 UNK 0.0354 153 H48 -2.4854 -2.8414 -1.4984 H 1 UNK 0.0355 154 H49 -0.9318 -3.5932 -1.1362 H 1 UNK 0.0355 155 H50 -0.3106 9.7406 0.7652 H 1 UNK 0.0810 156 H51 -4.2523 11.8722 2.3113 H 1 UNK 0.0825 157 H52 -5.8754 -6.8661 -0.7448 H 1 UNK 0.1085 158 H53 -5.4005 -7.5655 -2.2931 H 1 UNK 0.1085 159 H54 -4.6760 -4.7421 -0.5433 H 1 UNK 0.1395 160 H55 0.3801 1.9582 -1.6867 H 1 UNK 0.0583 161 H56 0.7993 0.9168 -0.3380 H 1 UNK 0.0583 162 H57 -2.3870 14.0882 -0.7171 H 1 UNK 0.1027 163 H58 -2.4714 -8.0008 -2.0187 H 1 UNK 0.1598 164 H59 -0.7762 -6.0446 0.2113 H 1 UNK 0.0296 165 H60 -6.1839 7.3569 1.4563 H 1 UNK 0.0643 166 H61 4.9262 -6.7228 0.9304 H 1 UNK 0.0642 167 H62 1.2339 -4.2001 2.5055 H 1 UNK 0.0643 168 H63 -3.3885 0.7735 1.1717 H 1 UNK 0.0646 169 H64 -0.0661 6.5138 -1.0140 H 1 UNK 0.0646 170 H65 -3.2533 9.5759 -1.0566 H 1 UNK 0.0647 171 H66 -3.0534 -3.3997 0.9709 H 1 UNK 0.0647 172 H67 0.2350 2.7832 1.2612 H 1 UNK 0.0666 173 H68 7.4290 -3.1644 1.4661 H 1 UNK 0.0598 174 H69 7.4829 -9.4032 1.5982 H 1 UNK 0.3062 175 H70 8.9959 -10.1748 0.2030 H 1 UNK 0.2546 176 H71 8.6976 -10.1314 -1.4754 H 1 UNK 0.2546 177 H72 -4.0143 14.1394 1.2067 H 1 UNK 0.1662 178 H73 6.7908 -9.2937 -2.2571 H 1 UNK 0.2579 179 H74 1.2174 11.4728 -0.2572 H 1 UNK 0.1653 180 H75 -0.9285 -5.9941 -1.8039 H 1 UNK 0.1707 181 H76 2.1275 3.3370 -1.0481 H 1 UNK 0.2095 182 H77 -9.7621 -0.8166 -0.7607 H 1 UNK 0.2921 183 H78 -10.1727 9.1818 -0.5792 H 1 UNK 0.2934 184 H79 -6.1395 10.4262 0.2332 H 1 UNK 0.2935 185 H80 1.8293 -3.6954 -0.5662 H 1 UNK 0.2935 186 H81 -4.5376 -1.1298 -0.9258 H 1 UNK 0.2935 187 H82 -1.1930 5.5282 2.1874 H 1 UNK 0.2935 188 H83 -1.4282 8.9767 -2.2137 H 1 UNK 0.2935 189 H84 -2.0914 -4.0140 2.9557 H 1 UNK 0.2935 190 H85 -2.3373 3.9360 0.3404 H 1 UNK 0.2935 191 H86 5.9639 -3.7291 -1.4354 H 1 UNK 0.2935 192 H87 19.0594 1.4404 -1.6052 H 1 UNK 0.0289 193 H88 19.3112 2.6186 -0.3396 H 1 UNK 0.0289 194 H89 17.6948 2.0713 -0.7146 H 1 UNK 0.0289 195 H90 0.9157 -20.3810 0.1113 H 1 UNK 0.0289 196 H91 -0.4284 -19.6959 0.9928 H 1 UNK 0.0289 197 H92 -0.3988 -19.6203 -0.7526 H 1 UNK 0.0289 @BOND 1 4 1 1 2 6 5 ar 3 7 5 ar 4 8 9 1 5 12 6 ar 6 13 7 ar 7 14 8 1 8 15 9 1 9 16 10 1 10 17 11 1 11 18 20 1 12 19 21 1 13 22 23 1 14 10 24 1 15 25 11 1 16 38 2 1 17 38 3 1 18 26 38 1 19 39 18 1 20 39 19 1 21 27 39 1 22 40 12 ar 23 40 13 ar 24 33 40 1 25 28 41 1 26 41 31 1 27 29 42 1 28 42 32 1 29 30 43 1 30 43 34 1 31 20 44 1 32 21 44 1 33 45 14 1 34 41 45 1 35 46 15 1 36 45 46 1 37 47 22 1 38 57 47 1 39 48 16 1 40 48 76 1 41 49 26 1 42 49 77 1 43 50 27 1 44 50 78 1 45 51 28 1 46 51 79 1 47 52 29 1 48 52 80 1 49 53 30 1 50 53 81 1 51 54 35 1 52 54 82 1 53 55 17 1 54 55 64 1 55 56 23 1 56 57 88 1 57 58 49 1 58 58 89 1 59 59 50 1 60 59 90 1 61 60 51 1 62 60 91 1 63 61 52 1 64 61 92 1 65 62 53 1 66 62 93 1 67 63 54 1 68 63 94 1 69 65 48 1 70 66 67 2 71 66 68 1 72 32 69 1 73 36 69 1 74 70 4 1 75 64 70 2 76 24 71 1 77 71 66 1 78 31 72 1 79 46 72 1 80 73 36 1 81 42 73 1 82 74 37 1 83 43 74 1 84 47 75 1 85 75 56 2 86 76 58 2 87 77 62 2 88 78 63 2 89 79 61 2 90 80 57 2 91 81 59 2 92 82 60 2 93 83 33 1 94 34 83 1 95 37 83 1 96 84 25 1 97 84 55 1 98 84 65 am 99 35 85 1 100 44 86 1 101 56 87 1 102 64 95 1 103 65 96 2 104 98 97 1 105 98 99 ar 106 98 100 ar 107 102 101 1 108 102 103 ar 109 102 104 ar 110 1 105 1 111 1 106 1 112 1 107 1 113 2 108 1 114 2 109 1 115 2 110 1 116 3 111 1 117 3 112 1 118 3 113 1 119 4 114 1 120 4 115 1 121 5 116 1 122 6 117 1 123 7 118 1 124 8 119 1 125 9 120 1 126 10 121 1 127 10 122 1 128 11 123 1 129 11 124 1 130 12 125 1 131 13 126 1 132 14 127 1 133 15 128 1 134 16 129 1 135 16 130 1 136 17 131 1 137 17 132 1 138 18 133 1 139 19 134 1 140 20 135 1 141 21 136 1 142 22 137 1 143 22 138 1 144 23 139 1 145 23 140 1 146 24 141 1 147 24 142 1 148 25 143 1 149 25 144 1 150 26 145 1 151 26 146 1 152 27 147 1 153 27 148 1 154 28 149 1 155 28 150 1 156 29 151 1 157 29 152 1 158 30 153 1 159 30 154 1 160 31 155 1 161 32 156 1 162 33 157 1 163 33 158 1 164 34 159 1 165 35 160 1 166 35 161 1 167 36 162 1 168 37 163 1 169 38 164 1 170 47 165 1 171 48 166 1 172 49 167 1 173 50 168 1 174 51 169 1 175 52 170 1 176 53 171 1 177 54 172 1 178 55 173 1 179 67 174 1 180 68 175 1 181 68 176 1 182 69 177 1 183 71 178 1 184 72 179 1 185 74 180 1 186 85 181 1 187 86 182 1 188 87 183 1 189 88 184 1 190 89 185 1 191 90 186 1 192 91 187 1 193 92 188 1 194 93 189 1 195 94 190 1 196 95 191 1 197 97 192 1 198 97 193 1 199 97 194 1 200 101 195 1 201 101 196 1 202 101 197 1 @MOLECULE FDBD01485 71 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7757 -0.1579 -0.7564 O.3 1 UNK -0.4498 2 O1 -4.2611 -2.6730 0.7216 O.2 1 UNK -0.2934 3 O2 6.7225 1.7297 -1.0135 O.2 1 UNK -0.2927 4 O3 -4.9509 -0.0348 0.0014 O.2 1 UNK -0.2508 5 C -0.9899 -1.5569 0.1773 C.3 1 UNK 0.0179 6 C1 -0.3792 -0.3438 0.9165 C.3 1 UNK -0.0283 7 C2 1.1341 -0.4692 1.1319 C.3 1 UNK -0.0337 8 C3 1.8350 -0.6020 -0.2560 C.3 1 UNK -0.0288 9 C4 -2.4876 -1.1572 0.2168 C.3 1 UNK 0.1759 10 C5 -0.3368 -1.6251 -1.2129 C.3 1 UNK -0.0430 11 C6 3.4055 -0.6979 -0.1424 C.3 1 UNK -0.0072 12 C7 -1.2802 -0.1814 2.1375 C.3 1 UNK -0.0453 13 C8 1.1967 -1.7230 -1.1203 C.3 1 UNK -0.0485 14 C9 -2.6853 -0.5664 1.6308 C.3 1 UNK -0.0050 15 C10 1.6939 0.7421 1.8890 C.3 1 UNK -0.0459 16 C11 -0.7740 -2.9044 0.9203 C.3 1 UNK -0.0552 17 C12 3.9231 0.4259 0.7645 C.2 1 UNK -0.0601 18 C13 3.2011 0.6260 2.0760 C.3 1 UNK -0.0305 19 C14 4.0089 -0.5499 -1.5697 C.3 1 UNK -0.0367 20 C15 3.8603 -2.0486 0.4555 C.3 1 UNK -0.0556 21 C16 -3.4263 -2.2848 -0.0942 C.2 1 UNK 0.1741 22 C17 5.4998 -0.2507 -1.5736 C.3 1 UNK 0.0107 23 C18 4.9754 1.2065 0.4672 C.2 1 UNK -0.0194 24 C19 5.7911 0.9729 -0.7464 C.2 1 UNK 0.1561 25 C20 -3.2984 -2.9163 -1.4539 C.3 1 UNK -0.0020 26 C21 -4.0578 0.3220 -0.7548 C.2 1 UNK 0.3080 27 C22 -4.1899 1.3918 -1.8160 C.3 1 UNK 0.0450 28 C23 -3.1858 2.5323 -1.6497 C.3 1 UNK -0.0430 29 C24 -3.3295 3.2471 -0.3025 C.3 1 UNK -0.0528 30 C25 -2.3357 4.4025 -0.1803 C.3 1 UNK -0.0559 31 C26 -2.5030 5.1446 1.1361 C.3 1 UNK -0.0653 32 H -0.3808 0.5702 0.3602 H 1 UNK 0.0310 33 H1 1.3251 -1.3389 1.7252 H 1 UNK 0.0307 34 H2 1.6579 0.3107 -0.7856 H 1 UNK 0.0312 35 H3 -0.5950 -0.7428 -1.7605 H 1 UNK 0.0272 36 H4 -0.6968 -2.5035 -1.7066 H 1 UNK 0.0272 37 H5 -1.2673 0.8302 2.4858 H 1 UNK 0.0270 38 H6 -0.9637 -0.7862 2.9615 H 1 UNK 0.0270 39 H7 1.4508 -2.6692 -0.6901 H 1 UNK 0.0268 40 H8 1.5808 -1.6139 -2.1130 H 1 UNK 0.0268 41 H9 -3.1264 -1.2948 2.2787 H 1 UNK 0.0308 42 H10 -3.3381 0.2811 1.6111 H 1 UNK 0.0308 43 H11 1.2264 0.7998 2.8497 H 1 UNK 0.0271 44 H12 1.4902 1.6231 1.3169 H 1 UNK 0.0271 45 H13 -1.2290 -2.8553 1.8875 H 1 UNK 0.0237 46 H14 0.2746 -3.0881 1.0284 H 1 UNK 0.0237 47 H15 -1.2188 -3.6977 0.3567 H 1 UNK 0.0237 48 H16 3.4063 -0.2085 2.7135 H 1 UNK 0.0310 49 H17 3.5507 1.5403 2.5082 H 1 UNK 0.0310 50 H18 3.5024 0.2491 -2.0696 H 1 UNK 0.0278 51 H19 3.8766 -1.4892 -2.0647 H 1 UNK 0.0278 52 H20 3.4504 -2.1600 1.4376 H 1 UNK 0.0238 53 H21 4.9286 -2.0728 0.5101 H 1 UNK 0.0238 54 H22 3.5167 -2.8480 -0.1672 H 1 UNK 0.0238 55 H23 5.8229 -0.0815 -2.5795 H 1 UNK 0.0345 56 H24 6.0226 -1.0853 -1.1553 H 1 UNK 0.0345 57 H25 5.2205 1.9856 1.0981 H 1 UNK 0.0652 58 H26 -4.0182 -3.7020 -1.5514 H 1 UNK 0.0307 59 H27 -2.3136 -3.3185 -1.5692 H 1 UNK 0.0307 60 H28 -3.4725 -2.1775 -2.2081 H 1 UNK 0.0307 61 H29 -5.1782 1.7990 -1.7672 H 1 UNK 0.0377 62 H30 -3.9920 0.9291 -2.7603 H 1 UNK 0.0377 63 H31 -3.3410 3.2435 -2.4340 H 1 UNK 0.0270 64 H32 -2.2036 2.1099 -1.6910 H 1 UNK 0.0270 65 H33 -3.1483 2.5462 0.4854 H 1 UNK 0.0265 66 H34 -4.3207 3.6443 -0.2340 H 1 UNK 0.0265 67 H35 -2.4963 5.0861 -0.9876 H 1 UNK 0.0263 68 H36 -1.3455 3.9986 -0.2144 H 1 UNK 0.0263 69 H37 -3.4888 5.5571 1.1902 H 1 UNK 0.0230 70 H38 -1.7826 5.9335 1.1949 H 1 UNK 0.0230 71 H39 -2.3554 4.4655 1.9497 H 1 UNK 0.0230 @BOND 1 1 9 1 2 1 26 1 3 2 21 2 4 3 24 2 5 4 26 2 6 5 6 1 7 5 9 1 8 5 10 1 9 5 16 1 10 6 7 1 11 6 12 1 12 7 8 1 13 7 15 1 14 8 11 1 15 8 13 1 16 9 14 1 17 9 21 1 18 10 13 1 19 11 17 1 20 11 19 1 21 11 20 1 22 12 14 1 23 15 18 1 24 17 18 1 25 17 23 2 26 19 22 1 27 21 25 1 28 22 24 1 29 23 24 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 18 48 1 52 18 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 20 53 1 57 20 54 1 58 22 55 1 59 22 56 1 60 23 57 1 61 25 58 1 62 25 59 1 63 25 60 1 64 27 61 1 65 27 62 1 66 28 63 1 67 28 64 1 68 29 65 1 69 29 66 1 70 30 67 1 71 30 68 1 72 31 69 1 73 31 70 1 74 31 71 1 @MOLECULE FDBD01486 173 178 0 0 0 SMALL USER_CHARGES @ATOM 1 S -2.6253 0.3554 -0.0154 S.3 1 UNK -0.0907 2 S1 -0.2241 0.7683 1.3934 S.3 1 UNK -0.0907 3 O -3.9239 -5.2666 2.0380 O.2 1 UNK -0.2738 4 O1 -0.8578 -5.1361 -1.6053 O.2 1 UNK -0.2738 5 O2 -5.0664 -2.3174 -1.5963 O.2 1 UNK -0.2738 6 O3 4.0155 -3.5429 -0.5150 O.2 1 UNK -0.2738 7 O4 2.1289 0.9328 -1.5702 O.2 1 UNK -0.2737 8 O5 -7.5489 0.0076 0.8030 O.2 1 UNK -0.2737 9 O6 -10.1807 2.7391 -1.4147 O.3 1 UNK -0.3897 10 O7 4.9956 1.3070 0.9235 O.2 1 UNK -0.2696 11 O8 -6.7167 4.4147 -0.1356 O.2 1 UNK -0.2739 12 O9 8.8190 0.8427 -0.3859 O.3 1 UNK -0.3918 13 N -1.0740 -4.9592 0.6334 N.am 1 UNK -0.3025 14 N1 -4.0568 -4.6650 -0.1335 N.am 1 UNK -0.3022 15 N2 1.8114 -3.9291 -0.4342 N.am 1 UNK -0.3025 16 N3 -5.3964 -1.5460 0.5035 N.am 1 UNK -0.3017 17 N4 2.5741 -0.7208 -0.0932 N.am 1 UNK -0.3024 18 N5 -2.0993 -2.3922 0.5741 N.4 1 UNK 0.2296 19 N6 -6.7536 1.7512 -0.3953 N.am 1 UNK -0.3003 20 N7 3.2549 2.6306 0.3470 N.am 1 UNK -0.2986 21 N8 -2.9754 -11.2960 1.1733 N.4 1 UNK 0.2185 22 N9 5.2650 3.8744 -1.3254 N.4 1 UNK 0.2274 23 N10 -8.9212 4.6573 0.2884 N.am 1 UNK -0.3277 24 C -2.1326 -5.9555 0.6611 C.3 1 UNK 0.0994 25 C1 -5.3092 -3.9544 0.0845 C.3 1 UNK 0.1017 26 C2 -1.8246 -7.0336 1.7193 C.3 1 UNK -0.0258 27 C3 -6.5320 -4.7183 -0.4632 C.3 1 UNK -0.0197 28 C4 0.4382 -3.4543 -0.5679 C.3 1 UNK 0.0999 29 C5 -2.7898 -8.2189 1.5373 C.3 1 UNK -0.0461 30 C6 0.1477 -2.5886 -1.8147 C.3 1 UNK -0.0179 31 C7 -3.4501 -5.2658 0.9129 C.2 1 UNK 0.2340 32 C8 -0.5476 -4.5976 -0.5543 C.2 1 UNK 0.2340 33 C9 -1.0016 -1.5957 -1.5312 C.3 1 UNK 0.0092 34 C10 -2.4434 -9.3203 2.5556 C.3 1 UNK -0.0126 35 C11 -5.2511 -2.5313 -0.4088 C.2 1 UNK 0.2342 36 C12 2.6969 -1.7106 -1.1575 C.3 1 UNK 0.0997 37 C13 -6.6752 -6.0599 0.2793 C.3 1 UNK -0.0605 38 C14 -6.3835 -4.9800 -1.9744 C.3 1 UNK -0.0605 39 C15 -0.5478 -0.5988 -0.4513 C.3 1 UNK 0.0097 40 C16 2.8776 -3.1293 -0.6721 C.2 1 UNK 0.2340 41 C17 -5.3103 -0.1575 0.0763 C.3 1 UNK 0.1091 42 C18 3.8098 -1.3256 -2.1608 C.3 1 UNK -0.0231 43 C19 -2.2073 -2.3434 -0.9037 C.3 1 UNK -0.0300 44 C20 -3.3829 -10.5252 2.3577 C.3 1 UNK -0.0354 45 C21 -1.3257 -1.2434 1.0687 C.3 1 UNK -0.0193 46 C22 2.2879 1.5957 0.6761 C.3 1 UNK 0.1093 47 C23 -4.2360 0.6151 0.8688 C.3 1 UNK 0.0309 48 C24 -0.6594 1.1927 -0.8681 C.3 1 UNK -0.0447 49 C25 2.3178 0.5652 -0.4215 C.2 1 UNK 0.2348 50 C26 -6.6365 0.5428 0.1936 C.2 1 UNK 0.2348 51 C27 4.9432 -0.5199 -1.4913 C.3 1 UNK -0.0387 52 C28 -2.1930 -0.0987 2.2283 C.3 1 UNK -0.0094 53 C29 0.8709 2.1739 0.8788 C.3 1 UNK 0.0309 54 C30 -8.0217 2.4584 -0.3148 C.3 1 UNK 0.1250 55 C31 -1.5298 2.3572 0.2854 C.3 1 UNK -0.0524 56 C32 -2.2689 1.7173 1.8498 C.3 1 UNK -0.0480 57 C33 5.5510 3.4182 0.0491 C.3 1 UNK 0.0534 58 C34 -8.8661 2.2009 -1.5802 C.3 1 UNK 0.0792 59 C35 5.8198 0.1392 -2.5735 C.3 1 UNK -0.0478 60 C36 5.8126 -1.4363 -0.6073 C.3 1 UNK -0.0478 61 C37 4.5707 2.3619 0.4818 C.2 1 UNK 0.2618 62 C38 5.4650 4.5732 1.0712 C.3 1 UNK 0.0017 63 C39 -7.8340 3.9302 -0.0461 C.2 1 UNK 0.2334 64 C40 6.0388 5.8935 0.5228 C.3 1 UNK -0.0352 65 C41 6.9325 0.9688 -1.9027 C.3 1 UNK -0.0266 66 C42 6.9382 -0.6210 0.0592 C.3 1 UNK -0.0266 67 C43 -8.1968 2.8285 -2.8182 C.3 1 UNK -0.0367 68 C44 7.8064 0.0570 -1.0190 C.3 1 UNK 0.0553 69 C45 6.4125 6.8145 1.7006 C.3 1 UNK -0.0469 70 C46 4.9782 6.5892 -0.3550 C.3 1 UNK -0.0497 71 C47 6.9819 8.1392 1.1564 C.3 1 UNK -0.0380 72 C48 5.9280 8.8344 0.2684 C.3 1 UNK -0.0382 73 C49 5.5449 7.9124 -0.9055 C.3 1 UNK -0.0497 74 C50 7.3585 9.0613 2.3326 C.3 1 UNK -0.0499 75 C51 6.5011 10.1562 -0.2793 C.3 1 UNK -0.0500 76 C52 7.9292 10.3865 1.7890 C.3 1 UNK -0.0528 77 C53 6.8819 11.0805 0.8946 C.3 1 UNK -0.0528 78 H -10.5972 2.3409 -0.6344 H 1 UNK 0.2099 79 H1 9.3667 1.2704 -1.0626 H 1 UNK 0.2098 80 H2 -0.7465 -4.5547 1.4691 H 1 UNK 0.1495 81 H3 -3.6574 -4.7069 -1.0324 H 1 UNK 0.1495 82 H4 1.9679 -4.8622 -0.1619 H 1 UNK 0.1495 83 H5 -5.5592 -1.7652 1.4494 H 1 UNK 0.1495 84 H6 2.6763 -0.9852 0.8496 H 1 UNK 0.1495 85 H7 -1.6315 -3.2560 0.8487 H 1 UNK 0.2016 86 H8 -3.0362 -2.3585 0.9761 H 1 UNK 0.2016 87 H9 -5.9904 2.1490 -0.8733 H 1 UNK 0.1496 88 H10 2.9546 3.5133 0.0309 H 1 UNK 0.1497 89 H11 -3.6036 -12.0904 1.0520 H 1 UNK 0.1994 90 H12 -2.0210 -11.6333 1.2990 H 1 UNK 0.1994 91 H13 -3.0190 -10.6989 0.3475 H 1 UNK 0.1994 92 H14 5.3321 3.0841 -1.9668 H 1 UNK 0.2002 93 H15 5.9416 4.5888 -1.5942 H 1 UNK 0.2002 94 H16 4.3238 4.2655 -1.3649 H 1 UNK 0.2002 95 H17 -8.8322 5.6208 0.4701 H 1 UNK 0.1450 96 H18 -9.8030 4.2240 0.3506 H 1 UNK 0.1450 97 H19 -2.1940 -6.4567 -0.2823 H 1 UNK 0.0594 98 H20 -5.4439 -3.9046 1.1448 H 1 UNK 0.0597 99 H21 -1.9488 -6.6191 2.6979 H 1 UNK 0.0288 100 H22 -0.8164 -7.3722 1.6017 H 1 UNK 0.0288 101 H23 -7.4050 -4.1200 -0.3059 H 1 UNK 0.0318 102 H24 0.3170 -2.8219 0.2867 H 1 UNK 0.0595 103 H25 -2.6951 -8.6075 0.5449 H 1 UNK 0.0268 104 H26 -3.7953 -7.8890 1.6953 H 1 UNK 0.0268 105 H27 -0.1305 -3.2256 -2.6281 H 1 UNK 0.0292 106 H28 1.0288 -2.0347 -2.0631 H 1 UNK 0.0292 107 H29 -1.2630 -1.1198 -2.4532 H 1 UNK 0.0358 108 H30 -2.5608 -8.9370 3.5477 H 1 UNK 0.0317 109 H31 -1.4307 -9.6329 2.4084 H 1 UNK 0.0317 110 H32 1.7529 -1.6957 -1.6610 H 1 UNK 0.0594 111 H33 -5.7991 -6.6524 0.1174 H 1 UNK 0.0233 112 H34 -7.5325 -6.5825 -0.0905 H 1 UNK 0.0233 113 H35 -6.7935 -5.8769 1.3269 H 1 UNK 0.0233 114 H36 -5.5136 -5.5781 -2.1490 H 1 UNK 0.0233 115 H37 -6.2846 -4.0476 -2.4898 H 1 UNK 0.0233 116 H38 -7.2492 -5.4961 -2.3338 H 1 UNK 0.0233 117 H39 0.5136 -0.5593 -0.3217 H 1 UNK 0.0360 118 H40 -5.0257 -0.1718 -0.9551 H 1 UNK 0.0603 119 H41 3.3804 -0.7332 -2.9416 H 1 UNK 0.0290 120 H42 4.2323 -2.2298 -2.5465 H 1 UNK 0.0290 121 H43 -3.1102 -1.8352 -1.1708 H 1 UNK 0.0817 122 H44 -2.2140 -3.3466 -1.2757 H 1 UNK 0.0817 123 H45 -3.3379 -11.1545 3.2219 H 1 UNK 0.0813 124 H46 -4.3824 -10.1700 2.2170 H 1 UNK 0.0813 125 H47 -0.5720 -1.4977 1.7844 H 1 UNK 0.0853 126 H48 2.5515 1.1410 1.6082 H 1 UNK 0.0603 127 H49 -4.4771 1.6572 0.8962 H 1 UNK 0.0407 128 H50 -4.1796 0.2663 1.8788 H 1 UNK 0.0407 129 H51 -1.1593 1.2604 -1.8117 H 1 UNK 0.0270 130 H52 0.3586 1.5199 -0.8284 H 1 UNK 0.0270 131 H53 4.5057 0.2362 -0.8734 H 1 UNK 0.0301 132 H54 -1.7111 -0.1970 3.1786 H 1 UNK 0.0320 133 H55 -3.2152 -0.4081 2.1632 H 1 UNK 0.0320 134 H56 0.8866 2.9248 1.6409 H 1 UNK 0.0407 135 H57 0.5118 2.6259 -0.0221 H 1 UNK 0.0407 136 H58 -8.5617 2.0703 0.5234 H 1 UNK 0.0621 137 H59 -2.3249 2.8078 -0.2711 H 1 UNK 0.0265 138 H60 -0.7456 3.0002 0.6267 H 1 UNK 0.0265 139 H61 -1.7772 2.2227 2.6546 H 1 UNK 0.0267 140 H62 -3.3154 1.9019 1.7244 H 1 UNK 0.0267 141 H63 6.5464 3.0263 0.0290 H 1 UNK 0.0949 142 H64 -8.9355 1.1434 -1.7276 H 1 UNK 0.0614 143 H65 5.2148 0.7798 -3.1805 H 1 UNK 0.0269 144 H66 6.2617 -0.6202 -3.1842 H 1 UNK 0.0269 145 H67 6.2444 -2.2055 -1.2129 H 1 UNK 0.0269 146 H68 5.1992 -1.8716 0.1537 H 1 UNK 0.0269 147 H69 6.0152 4.2978 1.9466 H 1 UNK 0.0328 148 H70 4.4304 4.7357 1.2903 H 1 UNK 0.0328 149 H71 6.9097 5.6894 -0.0643 H 1 UNK 0.0303 150 H72 6.4900 1.7317 -1.2968 H 1 UNK 0.0290 151 H73 7.5429 1.4163 -2.6591 H 1 UNK 0.0290 152 H74 7.5488 -1.2742 0.6469 H 1 UNK 0.0290 153 H75 6.5045 0.1306 0.6852 H 1 UNK 0.0290 154 H76 -8.1208 3.8874 -2.6843 H 1 UNK 0.0255 155 H77 -8.7864 2.6202 -3.6865 H 1 UNK 0.0255 156 H78 -7.2184 2.4137 -2.9435 H 1 UNK 0.0255 157 H79 8.2592 -0.6958 -1.6299 H 1 UNK 0.0593 158 H80 7.1488 6.3334 2.3099 H 1 UNK 0.0271 159 H81 5.5403 7.0154 2.2869 H 1 UNK 0.0271 160 H82 4.1078 6.7926 0.2332 H 1 UNK 0.0268 161 H83 4.7189 5.9483 -1.1716 H 1 UNK 0.0268 162 H84 7.8546 7.9349 0.5720 H 1 UNK 0.0304 163 H85 5.0567 9.0410 0.8541 H 1 UNK 0.0303 164 H86 4.8046 8.3934 -1.5101 H 1 UNK 0.0268 165 H87 6.4125 7.7099 -1.4981 H 1 UNK 0.0268 166 H88 8.0950 8.5795 2.9411 H 1 UNK 0.0268 167 H89 6.4864 9.2639 2.9185 H 1 UNK 0.0268 168 H90 5.7650 10.6384 -0.8879 H 1 UNK 0.0268 169 H91 7.3717 9.9500 -0.8661 H 1 UNK 0.0268 170 H92 8.8090 10.1848 1.2143 H 1 UNK 0.0265 171 H93 8.1729 11.0284 2.6097 H 1 UNK 0.0265 172 H94 6.0085 11.2974 1.4734 H 1 UNK 0.0265 173 H95 7.2942 11.9893 0.5087 H 1 UNK 0.0265 @BOND 1 2 1 1 2 1 47 1 3 53 2 1 4 31 3 2 5 32 4 2 6 35 5 2 7 40 6 2 8 49 7 2 9 50 8 2 10 58 9 1 11 61 10 2 12 63 11 2 13 68 12 1 14 13 24 1 15 32 13 am 16 14 25 1 17 31 14 am 18 15 28 1 19 40 15 am 20 16 35 am 21 41 16 1 22 36 17 1 23 17 49 am 24 43 18 1 25 18 45 1 26 50 19 am 27 19 54 1 28 46 20 1 29 20 61 am 30 44 21 1 31 57 22 1 32 63 23 am 33 24 26 1 34 24 31 1 35 25 27 1 36 25 35 1 37 26 29 1 38 27 37 1 39 27 38 1 40 28 30 1 41 28 32 1 42 29 34 1 43 30 33 1 44 33 39 1 45 33 43 1 46 34 44 1 47 36 40 1 48 42 36 1 49 39 45 1 50 39 48 1 51 47 41 1 52 41 50 1 53 51 42 1 54 45 52 1 55 49 46 1 56 46 53 1 57 48 55 1 58 59 51 1 59 51 60 1 60 52 56 1 61 54 58 1 62 54 63 1 63 55 56 1 64 61 57 1 65 57 62 1 66 58 67 1 67 65 59 1 68 60 66 1 69 62 64 1 70 64 69 1 71 64 70 1 72 65 68 1 73 66 68 1 74 69 71 1 75 70 73 1 76 71 72 1 77 71 74 1 78 72 73 1 79 72 75 1 80 74 76 1 81 75 77 1 82 76 77 1 83 9 78 1 84 12 79 1 85 13 80 1 86 14 81 1 87 15 82 1 88 16 83 1 89 17 84 1 90 18 85 1 91 18 86 1 92 19 87 1 93 20 88 1 94 21 89 1 95 21 90 1 96 21 91 1 97 22 92 1 98 22 93 1 99 22 94 1 100 23 95 1 101 23 96 1 102 24 97 1 103 25 98 1 104 26 99 1 105 26 100 1 106 27 101 1 107 28 102 1 108 29 103 1 109 29 104 1 110 30 105 1 111 30 106 1 112 33 107 1 113 34 108 1 114 34 109 1 115 36 110 1 116 37 111 1 117 37 112 1 118 37 113 1 119 38 114 1 120 38 115 1 121 38 116 1 122 39 117 1 123 41 118 1 124 42 119 1 125 42 120 1 126 43 121 1 127 43 122 1 128 44 123 1 129 44 124 1 130 45 125 1 131 46 126 1 132 47 127 1 133 47 128 1 134 48 129 1 135 48 130 1 136 51 131 1 137 52 132 1 138 52 133 1 139 53 134 1 140 53 135 1 141 54 136 1 142 55 137 1 143 55 138 1 144 56 139 1 145 56 140 1 146 57 141 1 147 58 142 1 148 59 143 1 149 59 144 1 150 60 145 1 151 60 146 1 152 62 147 1 153 62 148 1 154 64 149 1 155 65 150 1 156 65 151 1 157 66 152 1 158 66 153 1 159 67 154 1 160 67 155 1 161 67 156 1 162 68 157 1 163 69 158 1 164 69 159 1 165 70 160 1 166 70 161 1 167 71 162 1 168 72 163 1 169 73 164 1 170 73 165 1 171 74 166 1 172 74 167 1 173 75 168 1 174 75 169 1 175 76 170 1 176 76 171 1 177 77 172 1 178 77 173 1 @MOLECULE FDBD01487 26 21 0 0 0 SMALL USER_CHARGES @ATOM 1 La -2.7320 -2.4302 0.0018 La 1 UNK 0.0000 2 La1 -2.6245 4.6297 0.0002 La 1 UNK 0.0000 3 O 0.8126 0.0555 1.1125 O.3 1 UNK 0.0000 4 O1 -0.9466 -0.7412 -0.0740 O.3 1 UNK 0.0000 5 O2 3.4973 -1.3735 1.4519 O.3 1 UNK 0.0000 6 O3 3.6429 0.5049 0.1782 O.3 1 UNK 0.0000 7 O4 0.4217 -4.4885 -0.5669 O.3 1 UNK 0.0000 8 O5 1.0638 -2.8463 0.8617 O.3 1 UNK 0.0000 9 O6 0.8857 -0.1540 -1.0227 O.3 1 UNK 0.0000 10 O7 4.5181 -1.3593 -0.4401 O.3 1 UNK 0.0000 11 O8 1.9302 -3.0529 -1.0909 O.3 1 UNK 0.0000 12 C 0.1276 0.1377 -0.0911 C.3 1 UNK 0.0000 13 C1 3.5431 -0.8824 0.1508 C.3 1 UNK 0.0000 14 C2 0.8672 -3.1746 -0.4724 C.3 1 UNK 0.0000 15 H 0.3718 0.2484 1.9165 H 1 UNK 0.0000 16 H1 -1.6144 -0.6522 0.5772 H 1 UNK 0.0000 17 H2 2.8115 -1.1038 2.0306 H 1 UNK 0.0000 18 H3 2.9755 1.0145 0.5939 H 1 UNK 0.0000 19 H4 -0.3768 -4.7437 -0.1482 H 1 UNK 0.0000 20 H5 0.3481 -2.8888 1.4650 H 1 UNK 0.0000 21 H6 1.6628 0.3486 -1.1693 H 1 UNK 0.0000 22 H7 4.5962 -2.2875 -0.5419 H 1 UNK 0.0000 23 H8 1.9622 -3.2391 -2.0087 H 1 UNK 0.0000 24 H9 -0.2309 1.1367 -0.2269 H 1 UNK 0.0000 25 H10 2.6480 -1.1618 -0.3646 H 1 UNK 0.0000 26 H11 0.1346 -2.5190 -0.8947 H 1 UNK 0.0000 @BOND 1 3 12 1 2 12 4 1 3 5 13 1 4 13 6 1 5 7 14 1 6 14 8 1 7 12 9 1 8 13 10 1 9 14 11 1 10 3 15 1 11 4 16 1 12 5 17 1 13 6 18 1 14 7 19 1 15 8 20 1 16 9 21 1 17 10 22 1 18 11 23 1 19 12 24 1 20 13 25 1 21 14 26 1 @MOLECULE FDBD01488 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0122 0.5720 1.0581 O.3 1 UNK -0.4525 2 O1 0.3730 2.7125 0.2875 O.2 1 UNK -0.2508 3 N 0.8853 -3.5667 1.0729 N.4 1 UNK 0.2312 4 C 0.2722 0.0514 -0.2494 C.3 1 UNK 0.1496 5 C1 0.1106 -1.5214 -0.1655 C.3 1 UNK 0.0407 6 C2 -0.7508 0.6862 -1.2452 C.3 1 UNK 0.0172 7 C3 1.0596 -2.1252 0.9066 C.3 1 UNK -0.0257 8 C4 1.7066 0.4266 -0.6582 C.ar 1 UNK -0.0035 9 C5 0.3400 -2.2199 -1.5207 C.3 1 UNK -0.0535 10 C6 -2.2115 0.3950 -0.9585 C.ar 1 UNK -0.0432 11 C7 2.6568 0.5346 0.3259 C.ar 1 UNK -0.0548 12 C8 1.9704 0.6367 -1.9883 C.ar 1 UNK -0.0548 13 C9 0.0779 1.9280 1.1786 C.2 1 UNK 0.3077 14 C10 -0.4625 -3.8672 1.5556 C.3 1 UNK -0.0433 15 C11 1.8882 -4.1010 1.9940 C.3 1 UNK -0.0433 16 C12 -2.7976 -0.7223 -1.5237 C.ar 1 UNK -0.0584 17 C13 -2.9201 1.2537 -0.1389 C.ar 1 UNK -0.0584 18 C14 3.9576 0.8752 -0.0450 C.ar 1 UNK -0.0614 19 C15 3.2713 0.9773 -2.3592 C.ar 1 UNK -0.0614 20 C16 -0.2491 2.3106 2.6030 C.3 1 UNK 0.0421 21 C17 4.2648 1.0965 -1.3876 C.ar 1 UNK -0.0617 22 C18 -4.1408 -0.9905 -1.2600 C.ar 1 UNK -0.0615 23 C19 -4.2632 0.9854 0.1249 C.ar 1 UNK -0.0615 24 C20 -4.8735 -0.1367 -0.4357 C.ar 1 UNK -0.0617 25 C21 -0.1532 3.8093 2.8287 C.3 1 UNK -0.0552 26 H 1.0104 -4.0131 0.1644 H 1 UNK 0.2028 27 H1 -0.9050 -1.7003 0.1198 H 1 UNK 0.0392 28 H2 -0.5280 0.3185 -2.2250 H 1 UNK 0.0355 29 H3 -0.6383 1.7455 -1.1447 H 1 UNK 0.0355 30 H4 2.0709 -1.9351 0.6134 H 1 UNK 0.0818 31 H5 0.8228 -1.6630 1.8421 H 1 UNK 0.0818 32 H6 1.3496 -2.0610 -1.8374 H 1 UNK 0.0236 33 H7 -0.3304 -1.8140 -2.2492 H 1 UNK 0.0236 34 H8 0.1600 -3.2694 -1.4160 H 1 UNK 0.0236 35 H9 2.4151 0.3681 1.3153 H 1 UNK 0.0622 36 H10 1.2252 0.5451 -2.6964 H 1 UNK 0.0622 37 H11 -0.6109 -3.4057 2.5095 H 1 UNK 0.0777 38 H12 -0.5796 -4.9266 1.6499 H 1 UNK 0.0777 39 H13 -1.1828 -3.4892 0.8605 H 1 UNK 0.0777 40 H14 1.7711 -3.6426 2.9537 H 1 UNK 0.0777 41 H15 2.8671 -3.8919 1.6159 H 1 UNK 0.0777 42 H16 1.7600 -5.1593 2.0862 H 1 UNK 0.0777 43 H17 -2.2488 -1.3494 -2.1324 H 1 UNK 0.0620 44 H18 -2.4616 2.0819 0.2721 H 1 UNK 0.0620 45 H19 4.6928 0.9635 0.6739 H 1 UNK 0.0618 46 H20 3.4986 1.1411 -3.3525 H 1 UNK 0.0618 47 H21 0.4382 1.8183 3.2589 H 1 UNK 0.0375 48 H22 -1.2571 2.0115 2.8012 H 1 UNK 0.0375 49 H23 5.2272 1.3484 -1.6620 H 1 UNK 0.0618 50 H24 -4.5924 -1.8206 -1.6748 H 1 UNK 0.0618 51 H25 -4.8054 1.6170 0.7348 H 1 UNK 0.0618 52 H26 -5.8673 -0.3351 -0.2405 H 1 UNK 0.0618 53 H27 0.8476 4.1356 2.6368 H 1 UNK 0.0235 54 H28 -0.4138 4.0348 3.8417 H 1 UNK 0.0235 55 H29 -0.8258 4.3135 2.1667 H 1 UNK 0.0235 @BOND 1 1 4 1 2 1 13 1 3 2 13 2 4 3 7 1 5 3 14 1 6 3 15 1 7 4 5 1 8 4 6 1 9 4 8 1 10 5 7 1 11 5 9 1 12 6 10 1 13 8 11 ar 14 8 12 ar 15 10 16 ar 16 10 17 ar 17 11 18 ar 18 12 19 ar 19 13 20 1 20 16 22 ar 21 17 23 ar 22 18 21 ar 23 19 21 ar 24 20 25 1 25 22 24 ar 26 23 24 ar 27 3 26 1 28 5 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 9 32 1 34 9 33 1 35 9 34 1 36 11 35 1 37 12 36 1 38 14 37 1 39 14 38 1 40 14 39 1 41 15 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 22 50 1 52 23 51 1 53 24 52 1 54 25 53 1 55 25 54 1 56 25 55 1 @MOLECULE FDBD01489 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.0005 2.5494 0.0013 Cl 1 UNK -0.0797 2 O -4.0369 -0.9574 0.0028 O.2 1 UNK -0.2686 3 O1 4.0370 -0.9577 0.0002 O.2 1 UNK -0.2686 4 O2 -6.0108 0.6815 0.0032 O.co2 1 UNK -0.5405 5 O3 6.0111 0.6810 0.0011 O.co2 1 UNK -0.5405 6 O4 -4.5798 2.4629 -0.0031 O.co2 1 UNK -0.5405 7 O5 4.5804 2.4626 0.0022 O.co2 1 UNK -0.5405 8 N -2.4384 0.7810 -0.0012 N.am 1 UNK -0.2792 9 N1 2.4387 0.7809 -0.0011 N.am 1 UNK -0.2792 10 N2 -0.0012 -4.5668 0.0004 N.1 1 UNK -0.1909 11 C -1.2079 0.1164 -0.0017 C.ar 1 UNK 0.0552 12 C1 1.2080 0.1164 -0.0019 C.ar 1 UNK 0.0552 13 C2 0.0001 0.8138 -0.0023 C.ar 1 UNK 0.0833 14 C3 -1.2079 -1.2785 -0.0006 C.ar 1 UNK -0.0215 15 C4 1.2081 -1.2785 -0.0010 C.ar 1 UNK -0.0215 16 C5 0.0001 -1.9759 -0.0004 C.ar 1 UNK 0.0554 17 C6 -3.7104 0.2184 0.0006 C.2 1 UNK 0.2636 18 C7 3.7106 0.2181 0.0003 C.2 1 UNK 0.2636 19 C8 -0.0007 -3.4049 0.0000 C.1 1 UNK 0.0993 20 C9 -4.8042 1.2689 0.0005 C.2 1 UNK 0.1277 21 C10 4.8047 1.2685 0.0007 C.2 1 UNK 0.1277 22 H -2.3996 1.7647 -0.0022 H 1 UNK 0.1552 23 H1 2.4001 1.7646 -0.0016 H 1 UNK 0.1552 24 H2 -2.1016 -1.7945 0.0001 H 1 UNK 0.0649 25 H3 2.1019 -1.7945 -0.0008 H 1 UNK 0.0649 @BOND 1 1 13 1 2 2 17 2 3 3 18 2 4 4 20 ar 5 5 21 ar 6 6 20 ar 7 7 21 ar 8 8 11 1 9 8 17 am 10 9 12 1 11 9 18 am 12 10 19 3 13 11 13 ar 14 11 14 ar 15 12 13 ar 16 12 15 ar 17 14 16 ar 18 15 16 ar 19 16 19 1 20 17 20 1 21 18 21 1 22 8 22 1 23 9 23 1 24 14 24 1 25 15 25 1 @MOLECULE FDBD01490 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.5102 -0.0004 -0.2001 S.O2 1 UNK 0.0559 2 O 2.9064 -1.2609 -0.8124 O.2 1 UNK -0.1533 3 O1 2.9103 1.2586 -0.8129 O.2 1 UNK -0.1533 4 N 3.0125 0.0008 1.4331 N.3 1 UNK -0.2035 5 N1 -4.1799 -0.0010 -0.8487 N.4 1 UNK 0.2218 6 C 0.7742 0.0002 -0.0143 C.ar 1 UNK 0.1050 7 C1 -1.9998 0.0006 0.2817 C.ar 1 UNK -0.0029 8 C2 0.0807 1.2082 0.0588 C.ar 1 UNK -0.0349 9 C3 0.0807 -1.2076 0.0605 C.ar 1 UNK -0.0349 10 C4 -1.3063 1.2085 0.2070 C.ar 1 UNK -0.0517 11 C5 -1.3063 -1.2075 0.2085 C.ar 1 UNK -0.0517 12 C6 -3.4828 0.0006 0.4387 C.3 1 UNK -0.0094 13 H 4.0316 0.0006 1.4754 H 1 UNK 0.1442 14 H1 2.6526 -0.8316 1.9001 H 1 UNK 0.1442 15 H2 -5.1874 -0.0009 -0.6898 H 1 UNK 0.1997 16 H3 -3.9189 -0.8344 -1.3757 H 1 UNK 0.1997 17 H4 -3.9191 0.8312 -1.3776 H 1 UNK 0.1997 18 H5 0.5938 2.1019 0.0032 H 1 UNK 0.0637 19 H6 0.5938 -2.1014 0.0063 H 1 UNK 0.0637 20 H7 -1.8193 2.1023 0.2614 H 1 UNK 0.0623 21 H8 -1.8194 -2.1012 0.2638 H 1 UNK 0.0623 22 H9 -3.7704 -0.8724 0.9864 H 1 UNK 0.0866 23 H10 -3.7562 0.8960 0.9568 H 1 UNK 0.0866 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 6 1 5 5 12 1 6 6 8 ar 7 6 9 ar 8 7 10 ar 9 7 11 ar 10 7 12 1 11 8 10 ar 12 9 11 ar 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBD01491 71 71 0 0 0 SMALL USER_CHARGES @ATOM 1 Mn -6.9529 -0.7127 -0.1029 Mn 1 UNK 0.0000 2 P 4.6827 3.9354 2.5741 P.3 1 UNK 0.0000 3 P1 3.2542 -4.6165 -2.1320 P.3 1 UNK 0.0000 4 O 0.1500 3.4083 -2.2510 O.3 1 UNK 0.0000 5 O1 -0.2677 -1.3857 2.0109 O.3 1 UNK 0.0000 6 O2 3.3876 4.3531 1.7338 O.3 1 UNK 0.0000 7 O3 2.2795 -4.8430 -0.8846 O.3 1 UNK 0.0000 8 O4 -1.4051 1.4431 1.5350 O.co2 1 UNK -0.5000 9 O5 -2.1654 -1.4032 -0.7604 O.co2 1 UNK -0.5000 10 O6 -1.2672 1.2657 -0.6774 O.co2 1 UNK -0.5000 11 O7 -2.1476 -3.4320 -1.6681 O.co2 1 UNK -0.5000 12 O8 6.1896 3.6269 2.1338 O.3 1 UNK -0.6600 13 O9 5.1252 5.3756 2.0352 O.3 1 UNK -0.6600 14 O10 3.2887 -5.9349 -3.0377 O.3 1 UNK -0.6600 15 O11 4.7269 -4.2896 -1.5992 O.3 1 UNK -0.6600 16 O12 4.4555 2.6422 1.8679 O.2 1 UNK -0.6600 17 O13 2.7544 -3.4698 -2.9412 O.2 1 UNK -0.6600 18 N 1.4240 1.4113 -0.5973 N.4 1 UNK 1.0000 19 N1 0.6053 -1.3369 -1.1639 N.4 1 UNK 1.0000 20 N2 -0.8355 5.6940 0.4185 N.ar 1 UNK 0.0000 21 N3 -1.5123 -4.8109 1.8099 N.ar 1 UNK 0.0000 22 C 2.3757 0.3933 -1.0614 C.3 1 UNK 0.0000 23 C1 1.6304 -0.6267 -1.9440 C.3 1 UNK 0.0000 24 C2 2.1223 2.6718 -0.3067 C.3 1 UNK 0.0000 25 C3 1.2758 -2.2815 -0.2538 C.3 1 UNK 0.0000 26 C4 1.0823 3.7594 -0.0486 C.ar 1 UNK 0.0000 27 C5 0.2902 -3.1815 0.4896 C.ar 1 UNK 0.0000 28 C6 0.7100 0.9318 0.5963 C.3 1 UNK 0.0000 29 C7 -0.3042 -2.0075 -2.1078 C.3 1 UNK 0.0000 30 C8 1.0568 4.4503 1.1652 C.ar 1 UNK 0.0000 31 C9 0.1066 -4.5068 0.0858 C.ar 1 UNK 0.0000 32 C10 0.1331 4.0676 -1.0268 C.ar 1 UNK 0.0000 33 C11 -0.4408 -2.6945 1.5752 C.ar 1 UNK 0.0000 34 C12 2.0738 4.1463 2.2595 C.3 1 UNK 0.0000 35 C13 0.8842 -5.0711 -1.0990 C.3 1 UNK 0.0000 36 C14 -0.7567 1.2339 0.4748 C.2 1 UNK 0.0000 37 C15 -1.6333 -2.2990 -1.4689 C.2 1 UNK 0.0000 38 C16 -0.8344 5.0398 -0.7616 C.ar 1 UNK 0.0000 39 C17 -1.3505 -3.5362 2.2216 C.ar 1 UNK 0.0000 40 C18 0.0821 5.4288 1.3720 C.ar 1 UNK 0.0000 41 C19 -0.8019 -5.3114 0.7775 C.ar 1 UNK 0.0000 42 C20 -1.8978 5.3655 -1.8060 C.3 1 UNK 0.0000 43 C21 -2.1661 -3.0147 3.3999 C.3 1 UNK 0.0000 44 H 0.8013 2.7571 -2.4234 H 1 UNK 0.0000 45 H1 0.3429 -0.8239 1.5755 H 1 UNK 0.0000 46 H2 0.7433 1.5837 -1.3371 H 1 UNK 0.0000 47 H3 0.0516 -0.7008 -0.5902 H 1 UNK 0.0000 48 H4 2.8044 -0.1075 -0.2186 H 1 UNK 0.0000 49 H5 3.1551 0.8591 -1.6275 H 1 UNK 0.0000 50 H6 1.1603 -0.1118 -2.7556 H 1 UNK 0.0000 51 H7 2.3356 -1.3402 -2.3163 H 1 UNK 0.0000 52 H8 2.7313 2.9470 -1.1424 H 1 UNK 0.0000 53 H9 2.7465 2.5527 0.5541 H 1 UNK 0.0000 54 H10 1.8394 -1.7237 0.4646 H 1 UNK 0.0000 55 H11 1.9056 -2.9112 -0.8469 H 1 UNK 0.0000 56 H12 1.1017 1.4209 1.4636 H 1 UNK 0.0000 57 H13 0.8442 -0.1261 0.6840 H 1 UNK 0.0000 58 H14 0.1395 -2.9278 -2.4257 H 1 UNK 0.0000 59 H15 -0.4651 -1.3577 -2.9426 H 1 UNK 0.0000 60 H16 1.9124 4.7983 3.0924 H 1 UNK 0.0000 61 H17 1.9667 3.1329 2.5858 H 1 UNK 0.0000 62 H18 0.7002 -6.1218 -1.1824 H 1 UNK 0.0000 63 H19 0.5714 -4.5896 -2.0019 H 1 UNK 0.0000 64 H20 0.0633 5.9531 2.2607 H 1 UNK 0.0000 65 H21 -0.9308 -6.2961 0.4969 H 1 UNK 0.0000 66 H22 -2.5465 6.1282 -1.4287 H 1 UNK 0.0000 67 H23 -2.4683 4.4860 -2.0204 H 1 UNK 0.0000 68 H24 -1.4244 5.7106 -2.7014 H 1 UNK 0.0000 69 H25 -2.8036 -3.7928 3.7646 H 1 UNK 0.0000 70 H26 -2.7621 -2.1850 3.0817 H 1 UNK 0.0000 71 H27 -1.5048 -2.7004 4.1801 H 1 UNK 0.0000 @BOND 1 6 2 1 2 2 12 1 3 2 13 1 4 2 16 2 5 7 3 1 6 3 14 1 7 3 15 1 8 3 17 2 9 32 4 1 10 33 5 1 11 34 6 1 12 35 7 1 13 36 8 ar 14 37 9 ar 15 36 10 ar 16 37 11 ar 17 22 18 1 18 18 24 1 19 18 28 1 20 19 23 1 21 25 19 1 22 19 29 1 23 20 38 ar 24 40 20 ar 25 21 39 ar 26 41 21 ar 27 23 22 1 28 24 26 1 29 27 25 1 30 26 30 ar 31 26 32 ar 32 31 27 ar 33 27 33 ar 34 28 36 1 35 29 37 1 36 30 34 1 37 30 40 ar 38 31 35 1 39 31 41 ar 40 32 38 ar 41 33 39 ar 42 38 42 1 43 39 43 1 44 4 44 1 45 5 45 1 46 18 46 1 47 19 47 1 48 22 48 1 49 22 49 1 50 23 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 25 54 1 55 25 55 1 56 28 56 1 57 28 57 1 58 29 58 1 59 29 59 1 60 34 60 1 61 34 61 1 62 35 62 1 63 35 63 1 64 40 64 1 65 41 65 1 66 42 66 1 67 42 67 1 68 42 68 1 69 43 69 1 70 43 70 1 71 43 71 1 @MOLECULE FDBD01492 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7477 -1.1141 0.6817 N.4 1 UNK 0.3312 2 N1 -0.8166 -0.5631 -1.1318 N.4 1 UNK 0.3312 3 N2 0.9809 1.0052 -0.5408 N.4 1 UNK 0.3312 4 N3 -0.9120 0.6720 0.9908 N.4 1 UNK 0.3312 5 C -0.0675 -1.6411 -0.4404 C.3 1 UNK 0.0097 6 C1 1.6916 -0.1065 0.1379 C.3 1 UNK 0.0097 7 C2 -0.1607 -0.4327 1.6365 C.3 1 UNK 0.0097 8 C3 0.1607 0.4327 -1.6366 C.3 1 UNK 0.0097 9 C4 -1.6916 0.1066 -0.1379 C.3 1 UNK 0.0097 10 C5 0.0675 1.6411 0.4405 C.3 1 UNK 0.0097 11 H 1.2545 -1.8692 1.1437 H 1 UNK 0.2215 12 H1 -1.3700 -0.9448 -1.8989 H 1 UNK 0.2215 13 H2 1.6457 1.6865 -0.9074 H 1 UNK 0.2215 14 H3 -1.5301 1.1275 1.6623 H 1 UNK 0.2215 15 H4 -0.7650 -2.3557 -0.0559 H 1 UNK 0.1442 16 H5 0.5950 -2.0926 -1.1490 H 1 UNK 0.1442 17 H6 2.3400 -0.5842 -0.5666 H 1 UNK 0.1442 18 H7 2.2469 0.3039 0.9553 H 1 UNK 0.1442 19 H8 0.4199 -0.0325 2.4412 H 1 UNK 0.1442 20 H9 -0.8683 -1.1519 1.9928 H 1 UNK 0.1442 21 H10 -0.3710 1.2248 -2.1212 H 1 UNK 0.1442 22 H11 0.8182 -0.0636 -2.3194 H 1 UNK 0.1442 23 H12 -2.3890 -0.6080 0.2466 H 1 UNK 0.1442 24 H13 -2.1970 0.9117 -0.6291 H 1 UNK 0.1442 25 H14 -0.4640 2.4333 -0.0441 H 1 UNK 0.1442 26 H15 0.6580 2.0135 1.2514 H 1 UNK 0.1442 @BOND 1 1 5 1 2 1 6 1 3 1 7 1 4 2 5 1 5 2 8 1 6 2 9 1 7 3 6 1 8 3 8 1 9 3 10 1 10 4 7 1 11 4 9 1 12 4 10 1 13 1 11 1 14 2 12 1 15 3 13 1 16 4 14 1 17 5 15 1 18 5 16 1 19 6 17 1 20 6 18 1 21 7 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 @MOLECULE FDBD01493 52 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7901 2.6219 -0.1495 O.3 1 UNK -0.3819 2 O1 -2.9650 0.1878 -1.1575 O.3 1 UNK -0.4764 3 O2 -3.8694 2.0164 0.6182 O.2 1 UNK -0.2934 4 O3 -4.2649 -2.3593 -0.5581 O.3 1 UNK -0.5033 5 N 2.2406 0.0833 -0.7004 N.4 1 UNK 0.2458 6 C -0.6648 0.7147 -0.6295 C.3 1 UNK 0.0820 7 C1 0.2678 1.4006 0.3769 C.3 1 UNK 0.1226 8 C2 1.4439 0.3968 0.6535 C.3 1 UNK 0.0151 9 C3 0.0650 0.4928 -1.9731 C.3 1 UNK 0.0040 10 C4 1.3242 -0.3683 -1.8433 C.3 1 UNK -0.0289 11 C5 -2.0731 1.3026 -0.8308 C.3 1 UNK 0.1704 12 C6 -1.1067 -0.6031 -0.0895 C.ar 1 UNK 0.0146 13 C7 3.2922 -1.0213 -0.4638 C.3 1 UNK -0.0271 14 C8 0.9176 -0.9258 1.3163 C.3 1 UNK 0.0187 15 C9 -0.4869 1.8223 1.6580 C.3 1 UNK -0.0109 16 C10 4.2931 -0.7001 0.5929 C.3 1 UNK -0.0007 17 C11 -0.3829 -1.4317 0.7479 C.ar 1 UNK -0.0343 18 C12 3.0606 1.3079 -1.1568 C.3 1 UNK -0.0409 19 C13 -1.6974 2.6990 1.3373 C.3 1 UNK 0.0124 20 C14 -2.6551 1.9843 0.4115 C.2 1 UNK 0.1745 21 C15 -2.3997 -0.8743 -0.4896 C.ar 1 UNK 0.1669 22 C16 5.4514 0.1932 0.2584 C.3 1 UNK -0.0450 23 C17 5.6766 -1.2721 0.4905 C.3 1 UNK -0.0450 24 C18 -0.9814 -2.6396 1.1064 C.ar 1 UNK -0.0544 25 C19 -3.0025 -2.0669 -0.1617 C.ar 1 UNK 0.1588 26 C20 -2.2733 -2.9611 0.6358 C.ar 1 UNK -0.0162 27 H 1.2830 2.4381 -0.9644 H 1 UNK 0.2105 28 H1 -4.7410 -1.7530 -1.0908 H 1 UNK 0.2923 29 H2 2.1198 0.8565 1.3439 H 1 UNK 0.0884 30 H3 0.3451 1.4466 -2.3690 H 1 UNK 0.0328 31 H4 -0.6106 -0.0289 -2.6183 H 1 UNK 0.0328 32 H5 1.0284 -1.3808 -1.6639 H 1 UNK 0.0815 33 H6 1.8757 -0.2701 -2.7549 H 1 UNK 0.0815 34 H7 -1.9943 2.0461 -1.5962 H 1 UNK 0.0824 35 H8 3.8160 -1.1873 -1.3819 H 1 UNK 0.0818 36 H9 2.7582 -1.8852 -0.1271 H 1 UNK 0.0818 37 H10 0.7778 -0.7438 2.3614 H 1 UNK 0.0369 38 H11 1.6511 -1.6794 1.1187 H 1 UNK 0.0369 39 H12 0.1808 2.3703 2.2895 H 1 UNK 0.0299 40 H13 -0.8360 0.9367 2.1467 H 1 UNK 0.0299 41 H14 3.5282 -0.6991 1.3411 H 1 UNK 0.0352 42 H15 2.4008 2.1291 -1.3446 H 1 UNK 0.0778 43 H16 3.5936 1.0665 -2.0527 H 1 UNK 0.0778 44 H17 3.7561 1.5774 -0.3897 H 1 UNK 0.0778 45 H18 -1.3622 3.5994 0.8664 H 1 UNK 0.0344 46 H19 -2.2086 2.9210 2.2507 H 1 UNK 0.0344 47 H20 5.7999 0.9080 0.9743 H 1 UNK 0.0270 48 H21 5.6755 0.8770 -0.5335 H 1 UNK 0.0270 49 H22 5.9323 -1.9105 -0.3292 H 1 UNK 0.0270 50 H23 6.3069 -1.8479 1.1355 H 1 UNK 0.0270 51 H24 -0.4779 -3.3010 1.7181 H 1 UNK 0.0622 52 H25 -2.6894 -3.8724 0.8836 H 1 UNK 0.0655 @BOND 1 1 7 1 2 2 11 1 3 2 21 1 4 3 20 2 5 4 25 1 6 5 8 1 7 5 10 1 8 5 13 1 9 5 18 1 10 6 7 1 11 6 9 1 12 6 11 1 13 6 12 1 14 7 8 1 15 7 15 1 16 8 14 1 17 9 10 1 18 11 20 1 19 12 17 ar 20 12 21 ar 21 13 16 1 22 14 17 1 23 15 19 1 24 16 22 1 25 16 23 1 26 17 24 ar 27 19 20 1 28 21 25 ar 29 22 23 1 30 24 26 ar 31 25 26 ar 32 1 27 1 33 4 28 1 34 8 29 1 35 9 30 1 36 9 31 1 37 10 32 1 38 10 33 1 39 11 34 1 40 13 35 1 41 13 36 1 42 14 37 1 43 14 38 1 44 15 39 1 45 15 40 1 46 16 41 1 47 18 42 1 48 18 43 1 49 18 44 1 50 19 45 1 51 19 46 1 52 22 47 1 53 22 48 1 54 23 49 1 55 23 50 1 56 24 51 1 57 26 52 1 @MOLECULE FDBD01494 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.7282 -1.9653 -1.4652 O.2 1 UNK -0.2866 2 O1 2.9732 1.9490 0.8273 O.2 1 UNK -0.2757 3 N 0.7975 0.2717 -1.7653 N.pl3 1 UNK -0.3572 4 N1 4.6941 2.1471 -0.6833 N.am 1 UNK -0.3291 5 C 2.2761 -0.6390 -0.0629 C.ar 1 UNK -0.0173 6 C1 1.0017 -0.5335 -0.6201 C.ar 1 UNK 0.0392 7 C2 -0.0348 -1.2222 -0.0332 C.ar 1 UNK 0.0431 8 C3 3.4422 0.0851 -0.6538 C.3 1 UNK 0.0506 9 C4 2.4801 -1.4313 1.0669 C.ar 1 UNK -0.0563 10 C5 0.1350 -2.0120 1.0827 C.ar 1 UNK -0.0491 11 C6 -1.4133 -1.1319 -0.6027 C.2 1 UNK 0.1949 12 C7 1.4096 -2.1178 1.6397 C.ar 1 UNK -0.0607 13 C8 -2.3665 -0.1184 -0.1800 C.ar 1 UNK 0.0223 14 C9 3.6521 1.4754 -0.0796 C.2 1 UNK 0.2149 15 C10 -2.0063 0.8166 0.7905 C.ar 1 UNK -0.0509 16 C11 -3.6411 -0.0808 -0.7455 C.ar 1 UNK -0.0509 17 C12 -2.9207 1.7889 1.1954 C.ar 1 UNK -0.0611 18 C13 -4.5554 0.8918 -0.3407 C.ar 1 UNK -0.0611 19 C14 -4.1952 1.8267 0.6298 C.ar 1 UNK -0.0617 20 H 1.5544 0.7555 -2.1682 H 1 UNK 0.1423 21 H1 -0.1015 0.3483 -2.1593 H 1 UNK 0.1423 22 H2 4.9251 3.0593 -0.3939 H 1 UNK 0.1449 23 H3 5.2070 1.7145 -1.4037 H 1 UNK 0.1449 24 H4 3.2848 0.1753 -1.7083 H 1 UNK 0.0407 25 H5 4.3163 -0.4855 -0.4189 H 1 UNK 0.0407 26 H6 3.4230 -1.5095 1.4789 H 1 UNK 0.0621 27 H7 -0.6645 -2.5152 1.4982 H 1 UNK 0.0625 28 H8 1.5604 -2.7040 2.4755 H 1 UNK 0.0618 29 H9 -1.0633 0.7889 1.2089 H 1 UNK 0.0625 30 H10 -3.9077 -0.7726 -1.4634 H 1 UNK 0.0625 31 H11 -2.6543 2.4805 1.9136 H 1 UNK 0.0618 32 H12 -5.4983 0.9197 -0.7592 H 1 UNK 0.0618 33 H13 -4.8716 2.5463 0.9293 H 1 UNK 0.0618 @BOND 1 1 11 2 2 2 14 2 3 3 6 1 4 4 14 am 5 5 6 ar 6 5 8 1 7 5 9 ar 8 6 7 ar 9 7 10 ar 10 7 11 1 11 8 14 1 12 9 12 ar 13 10 12 ar 14 11 13 1 15 13 15 ar 16 13 16 ar 17 15 17 ar 18 16 18 ar 19 17 19 ar 20 18 19 ar 21 3 20 1 22 3 21 1 23 4 22 1 24 4 23 1 25 8 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 12 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 @MOLECULE FDBD01495 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.2079 2.7969 0.6947 Cl 1 UNK -0.0816 2 Cl1 4.7098 2.8903 -0.6560 Cl 1 UNK -0.0835 3 O 3.2150 -2.6467 0.6113 O.3 1 UNK -0.5060 4 O1 0.8549 -1.9799 -0.4783 O.2 1 UNK -0.2697 5 O2 -5.8620 -1.2380 -0.3545 O.2 1 UNK -0.3961 6 O3 -6.0191 0.8972 0.1498 O.2 1 UNK -0.1300 7 N 0.2554 0.1977 0.1061 N.am 1 UNK -0.2802 8 N1 -5.3390 -0.1311 -0.0821 N.4 1 UNK 0.0060 9 C -1.1603 0.1414 0.0634 C.ar 1 UNK 0.0523 10 C1 2.5700 -0.4380 -0.0675 C.ar 1 UNK 0.0797 11 C2 1.1698 -0.8288 -0.1572 C.2 1 UNK 0.2519 12 C3 -1.9223 1.2696 0.3168 C.ar 1 UNK 0.0643 13 C4 -1.7508 -1.0755 -0.2377 C.ar 1 UNK -0.0369 14 C5 3.5463 -1.3587 0.3128 C.ar 1 UNK 0.1290 15 C6 -3.9232 -0.0382 -0.0336 C.ar 1 UNK 0.1231 16 C7 2.9294 0.8759 -0.3676 C.ar 1 UNK -0.0277 17 C8 -3.3133 1.1796 0.2680 C.ar 1 UNK -0.0115 18 C9 -3.1418 -1.1657 -0.2864 C.ar 1 UNK -0.0298 19 C10 4.8822 -0.9655 0.3929 C.ar 1 UNK -0.0180 20 C11 4.2653 1.2691 -0.2875 C.ar 1 UNK 0.0419 21 C12 5.2417 0.3484 0.0928 C.ar 1 UNK -0.0399 22 H 2.3214 -2.9242 0.5616 H 1 UNK 0.2922 23 H1 -6.7948 -1.3191 -0.3912 H 1 UNK 0.3292 24 H2 0.6444 1.0681 0.3518 H 1 UNK 0.1552 25 H3 -1.1675 -1.9062 -0.4239 H 1 UNK 0.0637 26 H4 2.2070 1.5571 -0.6489 H 1 UNK 0.0641 27 H5 -3.8913 2.0139 0.4550 H 1 UNK 0.0655 28 H6 -3.5929 -2.0667 -0.5095 H 1 UNK 0.0641 29 H7 5.6046 -1.6467 0.6742 H 1 UNK 0.0655 30 H8 6.2301 0.6393 0.1521 H 1 UNK 0.0633 @BOND 1 1 12 1 2 2 20 1 3 3 14 1 4 4 11 2 5 5 8 1 6 6 8 2 7 7 9 1 8 7 11 am 9 8 15 1 10 9 12 ar 11 9 13 ar 12 10 11 1 13 10 14 ar 14 10 16 ar 15 12 17 ar 16 13 18 ar 17 14 19 ar 18 15 17 ar 19 15 18 ar 20 16 20 ar 21 19 21 ar 22 20 21 ar 23 3 22 1 24 5 23 1 25 7 24 1 26 13 25 1 27 16 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 21 30 1 @MOLECULE FDBD01496 103 103 0 0 0 SMALL USER_CHARGES @ATOM 1 C -15.7015 3.6075 1.0098 C.3 1 UNK -0.0653 2 C1 -14.2826 3.2930 1.5188 C.3 1 UNK -0.0559 3 C2 -13.2581 3.6271 0.4190 C.3 1 UNK -0.0533 4 C3 -11.8401 3.3058 0.9254 C.3 1 UNK -0.0531 5 C4 -10.8192 3.6136 -0.1851 C.3 1 UNK -0.0531 6 C5 -9.4055 3.2509 0.3050 C.3 1 UNK -0.0530 7 C6 -8.3935 3.4992 -0.8283 C.3 1 UNK -0.0528 8 C7 -6.9888 3.0766 -0.3615 C.3 1 UNK -0.0491 9 C8 -5.9936 3.2423 -1.5245 C.3 1 UNK -0.0277 10 C9 -4.6647 2.5939 -1.1534 C.ar 1 UNK -0.0471 11 C10 -3.5616 3.3911 -0.8380 C.ar 1 UNK -0.0551 12 C11 -2.3433 2.7948 -0.5034 C.ar 1 UNK -0.0197 13 C12 -2.2212 1.4011 -0.4809 C.ar 1 UNK 0.1206 14 C13 -3.3298 0.6090 -0.7915 C.ar 1 UNK -0.0197 15 C14 -4.5486 1.2017 -1.1303 C.ar 1 UNK -0.0551 16 O -1.0105 0.7887 -0.1528 O.3 1 UNK -0.4897 17 C15 0.0891 1.6835 0.0554 C.3 1 UNK 0.1128 18 C16 1.3505 0.8650 0.3851 C.3 1 UNK 0.0818 19 O1 2.5020 1.7088 0.3120 O.3 1 UNK -0.3742 20 C17 3.6730 0.9356 0.5847 C.3 1 UNK 0.0711 21 C18 4.9215 1.8286 0.4677 C.3 1 UNK 0.0711 22 O2 6.0906 1.0080 0.5246 O.3 1 UNK -0.3752 23 C19 7.2564 1.8257 0.4002 C.3 1 UNK 0.0711 24 C20 8.5069 0.9285 0.4377 C.3 1 UNK 0.0711 25 O3 9.6791 1.7304 0.2764 O.3 1 UNK -0.3752 26 C21 10.8343 0.8886 0.2962 C.3 1 UNK 0.0711 27 C22 12.1015 1.7457 0.1252 C.3 1 UNK 0.0711 28 O4 13.2475 0.8912 0.1116 O.3 1 UNK -0.3752 29 C23 14.4306 1.6798 -0.0353 C.3 1 UNK 0.0711 30 C24 15.6590 0.7519 -0.0473 C.3 1 UNK 0.0711 31 O5 16.8517 1.5383 -0.0973 O.3 1 UNK -0.3752 32 C25 17.9902 0.6739 -0.0976 C.3 1 UNK 0.0711 33 C26 19.2765 1.5191 -0.1302 C.3 1 UNK 0.0711 34 O6 20.4118 0.6545 -0.0466 O.3 1 UNK -0.3752 35 C27 21.6085 1.4361 -0.0590 C.3 1 UNK 0.0711 36 C28 22.8277 0.5020 0.0448 C.3 1 UNK 0.0711 37 O7 24.0203 1.2854 0.1317 O.3 1 UNK -0.3752 38 C29 25.1521 0.4187 0.2380 C.3 1 UNK 0.0711 39 C30 26.4349 1.2634 0.3418 C.3 1 UNK 0.0711 40 O8 27.5668 0.3956 0.4578 O.3 1 UNK -0.3752 41 C31 28.7689 1.1676 0.5504 C.3 1 UNK 0.0708 42 C32 29.0745 1.8584 -0.7932 C.3 1 UNK 0.0676 43 O9 30.2537 2.6563 -0.6616 O.3 1 UNK -0.3927 44 H -16.4140 3.3755 1.7736 H 1 UNK 0.0230 45 H1 -15.9069 3.0193 0.1399 H 1 UNK 0.0230 46 H2 -15.7695 4.6462 0.7622 H 1 UNK 0.0230 47 H3 -14.2144 2.2543 1.7664 H 1 UNK 0.0263 48 H4 -14.0769 3.8808 2.3889 H 1 UNK 0.0263 49 H5 -13.3228 4.6669 0.1750 H 1 UNK 0.0265 50 H6 -13.4668 3.0430 -0.4529 H 1 UNK 0.0265 51 H7 -11.7808 2.2702 1.1879 H 1 UNK 0.0265 52 H8 -11.6236 3.9037 1.7860 H 1 UNK 0.0265 53 H9 -10.8571 4.6554 -0.4261 H 1 UNK 0.0265 54 H10 -11.0541 3.0381 -1.0560 H 1 UNK 0.0265 55 H11 -9.3792 2.2193 0.5878 H 1 UNK 0.0265 56 H12 -9.1529 3.8573 1.1497 H 1 UNK 0.0265 57 H13 -8.3880 4.5390 -1.0805 H 1 UNK 0.0265 58 H14 -8.6719 2.9260 -1.6878 H 1 UNK 0.0265 59 H15 -7.0084 2.0527 -0.0513 H 1 UNK 0.0268 60 H16 -6.6847 3.6909 0.4601 H 1 UNK 0.0268 61 H17 -5.8407 4.2836 -1.7173 H 1 UNK 0.0313 62 H18 -6.3877 2.7711 -2.4006 H 1 UNK 0.0313 63 H19 -3.6466 4.4195 -0.8522 H 1 UNK 0.0621 64 H20 -1.5293 3.3853 -0.2716 H 1 UNK 0.0654 65 H21 -3.2477 -0.4195 -0.7705 H 1 UNK 0.0654 66 H22 -5.3626 0.6117 -1.3633 H 1 UNK 0.0621 67 H23 -0.1337 2.3414 0.8693 H 1 UNK 0.0720 68 H24 0.2558 2.2611 -0.8297 H 1 UNK 0.0720 69 H25 1.4499 0.0650 -0.3185 H 1 UNK 0.0594 70 H26 1.2658 0.4641 1.3735 H 1 UNK 0.0594 71 H27 3.7419 0.1334 -0.1200 H 1 UNK 0.0583 72 H28 3.6128 0.5378 1.5762 H 1 UNK 0.0583 73 H29 4.9368 2.5306 1.2751 H 1 UNK 0.0583 74 H30 4.8989 2.3599 -0.4608 H 1 UNK 0.0583 75 H31 7.2922 2.5243 1.2099 H 1 UNK 0.0583 76 H32 7.2243 2.3610 -0.5257 H 1 UNK 0.0583 77 H33 8.4544 0.2116 -0.3549 H 1 UNK 0.0583 78 H34 8.5511 0.4208 1.3785 H 1 UNK 0.0583 79 H35 10.7727 0.1807 -0.5038 H 1 UNK 0.0583 80 H36 10.8798 0.3700 1.2310 H 1 UNK 0.0583 81 H37 12.1793 2.4361 0.9390 H 1 UNK 0.0583 82 H38 12.0469 2.2892 -0.7949 H 1 UNK 0.0583 83 H39 14.5078 2.3652 0.7828 H 1 UNK 0.0583 84 H40 14.3854 2.2284 -0.9529 H 1 UNK 0.0583 85 H41 15.6160 0.1148 -0.9059 H 1 UNK 0.0583 86 H42 15.6630 0.1552 0.8408 H 1 UNK 0.0583 87 H43 17.9573 0.0411 -0.9598 H 1 UNK 0.0583 88 H44 17.9813 0.0722 0.7871 H 1 UNK 0.0583 89 H45 19.2807 2.1958 0.6986 H 1 UNK 0.0583 90 H46 19.3165 2.0762 -1.0429 H 1 UNK 0.0583 91 H47 21.6034 2.1107 0.7716 H 1 UNK 0.0583 92 H48 21.6619 1.9951 -0.9698 H 1 UNK 0.0583 93 H49 22.8735 -0.1229 -0.8226 H 1 UNK 0.0583 94 H50 22.7367 -0.1085 0.9188 H 1 UNK 0.0583 95 H51 25.2056 -0.2066 -0.6286 H 1 UNK 0.0583 96 H52 25.0543 -0.1915 1.1115 H 1 UNK 0.0583 97 H53 26.3784 1.8939 1.2045 H 1 UNK 0.0583 98 H54 26.5365 1.8685 -0.5348 H 1 UNK 0.0583 99 H55 29.5826 0.5219 0.8070 H 1 UNK 0.0583 100 H56 28.6403 1.9176 1.3026 H 1 UNK 0.0583 101 H57 28.2504 2.4827 -1.0688 H 1 UNK 0.0580 102 H58 29.2283 1.1165 -1.5488 H 1 UNK 0.0580 103 H59 30.1143 3.3288 0.0234 H 1 UNK 0.2095 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 ar 11 10 15 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 13 16 1 16 14 15 ar 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 20 21 1 22 21 22 1 23 22 23 1 24 23 24 1 25 24 25 1 26 25 26 1 27 26 27 1 28 27 28 1 29 28 29 1 30 29 30 1 31 30 31 1 32 31 32 1 33 32 33 1 34 33 34 1 35 34 35 1 36 35 36 1 37 36 37 1 38 37 38 1 39 38 39 1 40 39 40 1 41 40 41 1 42 41 42 1 43 42 43 1 44 1 44 1 45 1 45 1 46 1 46 1 47 2 47 1 48 2 48 1 49 3 49 1 50 3 50 1 51 4 51 1 52 4 52 1 53 5 53 1 54 5 54 1 55 6 55 1 56 6 56 1 57 7 57 1 58 7 58 1 59 8 59 1 60 8 60 1 61 9 61 1 62 9 62 1 63 11 63 1 64 12 64 1 65 14 65 1 66 15 66 1 67 17 67 1 68 17 68 1 69 18 69 1 70 18 70 1 71 20 71 1 72 20 72 1 73 21 73 1 74 21 74 1 75 23 75 1 76 23 76 1 77 24 77 1 78 24 78 1 79 26 79 1 80 26 80 1 81 27 81 1 82 27 82 1 83 29 83 1 84 29 84 1 85 30 85 1 86 30 86 1 87 32 87 1 88 32 88 1 89 33 89 1 90 33 90 1 91 35 91 1 92 35 92 1 93 36 93 1 94 36 94 1 95 38 95 1 96 38 96 1 97 39 97 1 98 39 98 1 99 41 99 1 100 41 100 1 101 42 101 1 102 42 102 1 103 43 103 1 @MOLECULE FDBD01497 98 100 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2397 0.0587 1.5209 N.4 1 UNK 0.2424 2 N1 -3.2320 0.0546 -1.5111 N.4 1 UNK 0.2424 3 N2 6.5968 1.6536 1.3999 N.4 1 UNK 0.2309 4 N3 -6.5840 1.6614 -1.4078 N.4 1 UNK 0.2309 5 N4 4.6865 -2.5638 -0.1425 N.4 1 UNK 0.2309 6 N5 -4.6979 -2.5649 0.1401 N.4 1 UNK 0.2309 7 N6 6.7699 -0.4974 -0.9270 N.4 1 UNK 0.2309 8 N7 -6.7786 -0.4921 0.9151 N.4 1 UNK 0.2309 9 C 2.8823 -1.3092 1.9130 C.3 1 UNK -0.0265 10 C1 -2.8772 -1.3140 -1.9030 C.3 1 UNK -0.0265 11 C2 2.2025 1.0168 1.8926 C.3 1 UNK -0.0057 12 C3 -2.1891 1.0096 -1.8754 C.3 1 UNK -0.0057 13 C4 4.5696 0.4447 2.0052 C.3 1 UNK 0.0095 14 C5 -4.5575 0.4461 -2.0027 C.3 1 UNK 0.0095 15 C6 2.3909 -2.1024 0.6915 C.3 1 UNK 0.0276 16 C7 -2.3958 -2.1106 -0.6797 C.3 1 UNK 0.0276 17 C8 1.0601 1.0155 0.9120 C.ar 1 UNK -0.0029 18 C9 -1.0571 1.0123 -0.9046 C.ar 1 UNK -0.0029 19 C10 5.1574 1.5676 1.1434 C.3 1 UNK 0.0075 20 C11 -5.1465 1.5699 -1.1429 C.3 1 UNK 0.0075 21 C12 3.3485 -2.1006 -0.5143 C.3 1 UNK -0.0286 22 C13 -3.3606 -2.1070 0.5205 C.3 1 UNK -0.0286 23 C14 1.3173 1.0142 -0.4590 C.ar 1 UNK -0.0531 24 C15 0.2588 1.0127 -1.3673 C.ar 1 UNK -0.0531 25 C16 -0.2559 1.0150 1.3746 C.ar 1 UNK -0.0531 26 C17 -1.3144 1.0135 0.4664 C.ar 1 UNK -0.0531 27 C18 7.2904 2.4506 0.3924 C.3 1 UNK -0.0286 28 C19 -7.2807 2.4596 -0.4034 C.3 1 UNK -0.0286 29 C20 8.0919 1.5985 -0.6025 C.3 1 UNK 0.0275 30 C21 -8.0911 1.6090 0.5857 C.3 1 UNK 0.0275 31 C22 5.5966 -2.6645 -1.2857 C.3 1 UNK 0.0074 32 C23 -5.6152 -2.6639 1.2778 C.3 1 UNK 0.0074 33 C24 7.2739 0.7233 -1.5622 C.3 1 UNK -0.0286 34 C25 -7.2820 0.7296 1.5489 C.3 1 UNK -0.0286 35 C26 6.0375 -1.3237 -1.8918 C.3 1 UNK 0.0074 36 C27 -6.0549 -1.3223 1.8830 C.3 1 UNK 0.0074 37 H 3.2964 0.0743 0.5026 H 1 UNK 0.2039 38 H1 -3.2947 0.0689 -0.4931 H 1 UNK 0.2039 39 H2 6.9874 0.7113 1.3992 H 1 UNK 0.2016 40 H3 6.7270 2.1091 2.3032 H 1 UNK 0.2016 41 H4 -6.9779 0.7205 -1.4106 H 1 UNK 0.2016 42 H5 -6.7072 2.1185 -2.3113 H 1 UNK 0.2016 43 H6 4.6034 -3.4845 0.2886 H 1 UNK 0.2016 44 H7 5.0794 -1.8759 0.5000 H 1 UNK 0.2016 45 H8 -4.6155 -3.4853 -0.2918 H 1 UNK 0.2016 46 H9 -5.0845 -1.8748 -0.5039 H 1 UNK 0.2016 47 H10 6.1445 -0.2426 -0.1626 H 1 UNK 0.2016 48 H11 7.5630 -1.0331 -0.5742 H 1 UNK 0.2016 49 H12 -6.1478 -0.2385 0.1547 H 1 UNK 0.2016 50 H13 -7.5715 -1.0245 0.5569 H 1 UNK 0.2016 51 H14 2.1049 -1.2743 2.6474 H 1 UNK 0.0816 52 H15 3.7468 -1.7927 2.3175 H 1 UNK 0.0816 53 H16 -2.0954 -1.2809 -2.6328 H 1 UNK 0.0816 54 H17 -3.7411 -1.7939 -2.3133 H 1 UNK 0.0816 55 H18 2.6314 1.9966 1.9229 H 1 UNK 0.0867 56 H19 1.8179 0.7345 2.8504 H 1 UNK 0.0867 57 H20 -2.6167 1.9899 -1.9075 H 1 UNK 0.0867 58 H21 -1.8003 0.7203 -2.8294 H 1 UNK 0.0867 59 H22 5.2183 -0.4053 1.9642 H 1 UNK 0.0868 60 H23 4.4796 0.7960 3.0119 H 1 UNK 0.0868 61 H24 -5.2095 -0.4016 -1.9668 H 1 UNK 0.0868 62 H25 -4.4601 0.7986 -3.0083 H 1 UNK 0.0868 63 H26 1.4590 -1.6820 0.3758 H 1 UNK 0.0369 64 H27 2.3118 -3.1212 1.0088 H 1 UNK 0.0369 65 H28 -1.4643 -1.6939 -0.3579 H 1 UNK 0.0369 66 H29 -2.3184 -3.1292 -0.9979 H 1 UNK 0.0369 67 H30 4.9884 1.3532 0.1088 H 1 UNK 0.0867 68 H31 4.6879 2.4976 1.3875 H 1 UNK 0.0867 69 H32 -4.9845 1.3535 -0.1076 H 1 UNK 0.0867 70 H33 -4.6723 2.4986 -1.3830 H 1 UNK 0.0867 71 H34 2.9552 -2.7472 -1.2707 H 1 UNK 0.0816 72 H35 3.4307 -1.0962 -0.8740 H 1 UNK 0.0816 73 H36 -2.9741 -2.7561 1.2783 H 1 UNK 0.0816 74 H37 -3.4414 -1.1029 0.8811 H 1 UNK 0.0816 75 H38 2.2909 1.0143 -0.8013 H 1 UNK 0.0622 76 H39 0.4492 1.0119 -2.3816 H 1 UNK 0.0622 77 H40 -0.4463 1.0157 2.3889 H 1 UNK 0.0622 78 H41 -2.2880 1.0133 0.8087 H 1 UNK 0.0622 79 H42 7.9637 3.1171 0.8897 H 1 UNK 0.0816 80 H43 6.5452 2.9773 -0.1664 H 1 UNK 0.0816 81 H44 -7.9487 3.1291 -0.9038 H 1 UNK 0.0816 82 H45 -6.5370 2.9830 0.1604 H 1 UNK 0.0816 83 H46 8.7314 0.9529 -0.0375 H 1 UNK 0.0369 84 H47 8.6090 2.2982 -1.2253 H 1 UNK 0.0369 85 H48 -8.7296 0.9665 0.0161 H 1 UNK 0.0369 86 H49 -8.6093 2.3098 1.2065 H 1 UNK 0.0369 87 H50 5.1052 -3.2280 -2.0512 H 1 UNK 0.0867 88 H51 6.4865 -3.1299 -0.9163 H 1 UNK 0.0867 89 H52 -5.1304 -3.2301 2.0454 H 1 UNK 0.0867 90 H53 -6.5045 -3.1257 0.9025 H 1 UNK 0.0867 91 H54 6.4408 1.2926 -1.9181 H 1 UNK 0.0816 92 H55 7.9221 0.4273 -2.3604 H 1 UNK 0.0816 93 H56 -6.4489 1.2954 1.9105 H 1 UNK 0.0816 94 H57 -7.9361 0.4348 2.3428 H 1 UNK 0.0816 95 H58 6.6711 -1.5165 -2.7322 H 1 UNK 0.0867 96 H59 5.1581 -0.7886 -2.1838 H 1 UNK 0.0867 97 H60 -6.6941 -1.5139 2.7194 H 1 UNK 0.0867 98 H61 -5.1753 -0.7908 2.1808 H 1 UNK 0.0867 @BOND 1 1 9 1 2 1 11 1 3 1 13 1 4 2 10 1 5 2 12 1 6 2 14 1 7 3 19 1 8 3 27 1 9 4 20 1 10 4 28 1 11 5 21 1 12 5 31 1 13 6 22 1 14 6 32 1 15 7 33 1 16 7 35 1 17 8 34 1 18 8 36 1 19 9 15 1 20 10 16 1 21 11 17 1 22 12 18 1 23 13 19 1 24 14 20 1 25 15 21 1 26 16 22 1 27 17 23 ar 28 17 25 ar 29 18 24 ar 30 18 26 ar 31 23 24 ar 32 25 26 ar 33 27 29 1 34 28 30 1 35 29 33 1 36 30 34 1 37 31 35 1 38 32 36 1 39 1 37 1 40 2 38 1 41 3 39 1 42 3 40 1 43 4 41 1 44 4 42 1 45 5 43 1 46 5 44 1 47 6 45 1 48 6 46 1 49 7 47 1 50 7 48 1 51 8 49 1 52 8 50 1 53 9 51 1 54 9 52 1 55 10 53 1 56 10 54 1 57 11 55 1 58 11 56 1 59 12 57 1 60 12 58 1 61 13 59 1 62 13 60 1 63 14 61 1 64 14 62 1 65 15 63 1 66 15 64 1 67 16 65 1 68 16 66 1 69 19 67 1 70 19 68 1 71 20 69 1 72 20 70 1 73 21 71 1 74 21 72 1 75 22 73 1 76 22 74 1 77 23 75 1 78 24 76 1 79 25 77 1 80 26 78 1 81 27 79 1 82 27 80 1 83 28 81 1 84 28 82 1 85 29 83 1 86 29 84 1 87 30 85 1 88 30 86 1 89 31 87 1 90 31 88 1 91 32 89 1 92 32 90 1 93 33 91 1 94 33 92 1 95 34 93 1 96 34 94 1 97 35 95 1 98 35 96 1 99 36 97 1 100 36 98 1 @MOLECULE FDBD01498 152 159 0 0 0 SMALL USER_CHARGES @ATOM 1 C 25.9646 -22.4585 -0.0728 C.3 1 UNK 0.1627 2 O 24.5414 -22.3925 -0.2416 O.3 1 UNK -0.3456 3 C1 23.8995 -23.4657 0.4598 C.3 1 UNK 0.0874 4 C2 24.3313 -24.8241 -0.1324 C.3 1 UNK 0.1096 5 C3 25.8650 -24.9702 -0.0463 C.3 1 UNK 0.0960 6 C4 26.5206 -23.7457 -0.7139 C.3 1 UNK 0.0296 7 C5 26.2222 -17.6107 -0.1878 C.3 1 UNK 0.1625 8 O1 26.7650 -17.5391 1.1369 O.3 1 UNK -0.3456 9 C6 26.2267 -18.5856 1.9547 C.3 1 UNK 0.0871 10 C7 26.6130 -19.9756 1.4054 C.3 1 UNK 0.1074 11 C8 26.1345 -20.1055 -0.0581 C.3 1 UNK 0.0945 12 C9 26.6755 -18.9143 -0.8705 C.3 1 UNK 0.0273 13 O2 26.5936 -21.3187 -0.6689 O.3 1 UNK -0.3452 14 C10 25.7708 -12.7963 -0.8245 C.3 1 UNK 0.1629 15 O3 25.0211 -13.0203 0.3773 O.3 1 UNK -0.3456 16 C11 23.9910 -13.9906 0.1512 C.3 1 UNK 0.0871 17 C12 24.5587 -15.3078 -0.4174 C.3 1 UNK 0.1074 18 C13 26.1025 -15.2775 -0.3974 C.3 1 UNK 0.0945 19 C14 26.6105 -14.0448 -1.1754 C.3 1 UNK 0.0274 20 C15 12.8058 -5.8222 0.4846 C.3 1 UNK 0.1625 21 O4 11.3830 -5.6583 0.3890 O.3 1 UNK -0.3456 22 C16 10.8841 -4.9797 1.5478 C.3 1 UNK 0.0871 23 C17 10.9911 -5.8783 2.8039 C.3 1 UNK 0.1070 24 C18 12.0035 -7.0193 2.5724 C.3 1 UNK 0.0881 25 C19 13.2348 -6.4930 1.8104 C.3 1 UNK 0.0270 26 C20 16.6384 -5.3531 -1.7175 C.3 1 UNK 0.0881 27 C21 15.2610 -5.2374 -1.0218 C.3 1 UNK 0.1075 28 C22 14.6855 -6.6344 -0.6941 C.3 1 UNK 0.0956 29 C23 15.1052 -7.6588 -1.7654 C.3 1 UNK 0.0388 30 C24 16.6406 -7.6933 -1.9249 C.3 1 UNK 0.2045 31 O5 17.2905 -6.5640 -1.3215 O.3 1 UNK -0.3357 32 C25 18.8852 -9.3751 -2.9863 C.ar 1 UNK 0.0334 33 C26 18.4965 -9.0976 -1.6727 C.ar 1 UNK 0.1308 34 O6 17.1541 -8.9037 -1.3594 O.3 1 UNK -0.4631 35 C27 20.2299 -9.6111 -3.2881 C.ar 1 UNK 0.1344 36 C28 21.1989 -9.5800 -2.2758 C.ar 1 UNK 0.0661 37 C29 20.8058 -9.2506 -0.9724 C.ar 1 UNK -0.0071 38 C30 19.4626 -9.0199 -0.6684 C.ar 1 UNK -0.0115 39 C31 22.5457 -9.8741 -2.5297 C.ar 1 UNK 0.1388 40 C32 23.4859 -9.8373 -1.4929 C.ar 1 UNK 0.0653 41 C33 23.0947 -9.4202 -0.2175 C.ar 1 UNK -0.0322 42 C34 21.7522 -9.1481 0.0483 C.ar 1 UNK -0.0497 43 C35 24.9242 -10.2505 -1.7203 C.2 1 UNK 0.1959 44 C36 25.8653 -10.4363 -0.5581 C.3 1 UNK 0.1299 45 C37 25.1381 -10.4163 0.8036 C.3 1 UNK 0.0299 46 C38 24.1275 -9.2584 0.8923 C.3 1 UNK -0.0185 47 C39 17.5300 -4.1342 -1.4098 C.3 1 UNK -0.0360 48 O7 13.2540 -6.5949 -0.6351 O.3 1 UNK -0.3452 49 O8 15.3652 -4.4955 0.1978 O.3 1 UNK -0.3867 50 O9 26.7990 -8.2163 1.2261 O.2 1 UNK -0.2918 51 C40 27.0250 -9.1630 1.9632 C.2 1 UNK 0.1928 52 C41 26.1516 -10.3892 1.9684 C.3 1 UNK 0.1246 53 O10 30.3059 -8.0991 3.4811 O.3 1 UNK -0.3891 54 C42 29.1004 -7.9223 2.7324 C.3 1 UNK 0.0852 55 C43 28.2017 -9.1656 2.9015 C.3 1 UNK 0.1410 56 O11 26.6262 -11.6481 -0.7080 O.3 1 UNK -0.3398 57 O12 25.4770 -10.5071 3.2263 O.3 1 UNK -0.3718 58 O13 25.3418 -10.4553 -2.8484 O.2 1 UNK -0.2891 59 O14 22.9563 -10.2123 -3.8150 O.3 1 UNK -0.5053 60 O15 20.5921 -9.8788 -4.6043 O.3 1 UNK -0.5057 61 O16 27.7616 -9.2802 4.2583 O.3 1 UNK -0.3816 62 C44 28.3731 -6.6545 3.2221 C.3 1 UNK -0.0361 63 C45 24.8187 -11.7750 3.3156 C.3 1 UNK 0.0374 64 C46 23.2663 -14.2720 1.4799 C.3 1 UNK -0.0361 65 O17 26.6403 -16.4800 -0.9607 O.3 1 UNK -0.3452 66 O18 12.4069 -7.5706 3.8283 O.3 1 UNK -0.3890 67 C47 9.4385 -4.5011 1.3090 C.3 1 UNK -0.0361 68 O19 9.7294 -6.4573 3.1524 O.3 1 UNK -0.3867 69 O20 24.0950 -15.4814 -1.7591 O.3 1 UNK -0.3867 70 C48 26.7654 -18.4278 3.3889 C.3 1 UNK -0.0361 71 C49 22.3731 -23.3069 0.3301 C.3 1 UNK -0.0361 72 C50 26.3165 -25.0579 1.4255 C.3 1 UNK -0.0334 73 O21 26.2700 -26.1561 -0.7349 O.3 1 UNK -0.3860 74 O22 23.6915 -25.8969 0.5660 O.3 1 UNK -0.3864 75 O23 25.9976 -20.9774 2.2209 O.3 1 UNK -0.3867 76 C51 17.8413 -9.4264 -4.0988 C.3 1 UNK -0.0327 77 H 26.1767 -22.4664 0.9759 H 1 UNK 0.0911 78 H1 24.1836 -23.4350 1.4910 H 1 UNK 0.0621 79 H2 24.0354 -24.8637 -1.1599 H 1 UNK 0.0648 80 H3 27.5805 -23.7863 -0.5731 H 1 UNK 0.0343 81 H4 26.3021 -23.7482 -1.7614 H 1 UNK 0.0343 82 H5 25.1542 -17.6029 -0.1226 H 1 UNK 0.0910 83 H6 25.1593 -18.5115 1.9495 H 1 UNK 0.0621 84 H7 27.6755 -20.1003 1.4283 H 1 UNK 0.0645 85 H8 25.0646 -20.1179 -0.0511 H 1 UNK 0.0625 86 H9 27.7444 -18.9534 -0.9001 H 1 UNK 0.0340 87 H10 26.3005 -18.9531 -1.8719 H 1 UNK 0.0340 88 H11 25.0703 -12.6087 -1.6112 H 1 UNK 0.0911 89 H12 23.3091 -13.5927 -0.5710 H 1 UNK 0.0621 90 H13 24.2246 -16.1248 0.1874 H 1 UNK 0.0645 91 H14 26.4320 -15.2101 0.6184 H 1 UNK 0.0625 92 H15 27.6334 -13.8641 -0.9188 H 1 UNK 0.0340 93 H16 26.5204 -14.2375 -2.2240 H 1 UNK 0.0340 94 H17 13.2583 -4.8526 0.4745 H 1 UNK 0.0910 95 H18 11.4892 -4.1152 1.7250 H 1 UNK 0.0621 96 H19 11.3196 -5.2495 3.6049 H 1 UNK 0.0645 97 H20 11.5367 -7.7830 1.9861 H 1 UNK 0.0621 98 H21 13.7453 -5.7759 2.4187 H 1 UNK 0.0340 99 H22 13.8818 -7.3158 1.5883 H 1 UNK 0.0340 100 H23 16.4740 -5.3754 -2.7746 H 1 UNK 0.0621 101 H24 14.6085 -4.7292 -1.7006 H 1 UNK 0.0645 102 H25 15.0749 -6.9272 0.2585 H 1 UNK 0.0626 103 H26 14.6620 -7.3884 -2.7010 H 1 UNK 0.0352 104 H27 14.7719 -8.6285 -1.4596 H 1 UNK 0.0352 105 H28 16.8495 -7.6512 -2.9735 H 1 UNK 0.1056 106 H29 19.1842 -8.7919 0.2989 H 1 UNK 0.0660 107 H30 21.4594 -8.8714 0.9984 H 1 UNK 0.0627 108 H31 26.5350 -9.6019 -0.5659 H 1 UNK 0.0684 109 H32 24.5745 -11.3220 0.8875 H 1 UNK 0.0363 110 H33 23.6389 -9.2799 1.8440 H 1 UNK 0.0318 111 H34 24.6359 -8.3234 0.7817 H 1 UNK 0.0318 112 H35 17.7137 -4.0834 -0.3569 H 1 UNK 0.0255 113 H36 17.0353 -3.2408 -1.7291 H 1 UNK 0.0255 114 H37 18.4600 -4.2322 -1.9298 H 1 UNK 0.0255 115 H38 15.9575 -4.9603 0.8094 H 1 UNK 0.2100 116 H39 26.7963 -11.2313 1.8264 H 1 UNK 0.0680 117 H40 30.7637 -8.8969 3.1731 H 1 UNK 0.2099 118 H41 29.3310 -7.8057 1.6941 H 1 UNK 0.0621 119 H42 28.7965 -10.0185 2.6492 H 1 UNK 0.0700 120 H43 22.3330 -10.2391 -4.5141 H 1 UNK 0.2922 121 H44 19.9385 -9.8979 -5.2754 H 1 UNK 0.2922 122 H45 27.2221 -8.5080 4.4895 H 1 UNK 0.2105 123 H46 28.1363 -6.7578 4.2604 H 1 UNK 0.0255 124 H47 27.4711 -6.5220 2.6620 H 1 UNK 0.0255 125 H48 29.0071 -5.8037 3.0837 H 1 UNK 0.0255 126 H49 24.3187 -11.8517 4.2585 H 1 UNK 0.0524 127 H50 25.5418 -12.5591 3.2305 H 1 UNK 0.0524 128 H51 24.1035 -11.8620 2.5245 H 1 UNK 0.0524 129 H52 23.9626 -14.6687 2.1889 H 1 UNK 0.0255 130 H53 22.4820 -14.9809 1.3152 H 1 UNK 0.0255 131 H54 22.8506 -13.3619 1.8592 H 1 UNK 0.0255 132 H55 12.8307 -6.8811 4.3629 H 1 UNK 0.2099 133 H56 8.8081 -5.3466 1.1283 H 1 UNK 0.0255 134 H57 9.4140 -3.8501 0.4602 H 1 UNK 0.0255 135 H58 9.0899 -3.9744 2.1727 H 1 UNK 0.0255 136 H59 9.4255 -7.0290 2.4301 H 1 UNK 0.2100 137 H60 24.3993 -14.7395 -2.3049 H 1 UNK 0.2100 138 H61 27.8326 -18.5039 3.3794 H 1 UNK 0.0255 139 H62 26.3584 -19.1985 4.0096 H 1 UNK 0.0255 140 H63 26.4794 -17.4714 3.7741 H 1 UNK 0.0255 141 H64 22.0977 -23.3387 -0.7034 H 1 UNK 0.0255 142 H65 22.0751 -22.3689 0.7499 H 1 UNK 0.0255 143 H66 21.8859 -24.1028 0.8536 H 1 UNK 0.0255 144 H67 26.0152 -24.1720 1.9444 H 1 UNK 0.0258 145 H68 27.3817 -25.1506 1.4669 H 1 UNK 0.0258 146 H69 25.8659 -25.9119 1.8865 H 1 UNK 0.0258 147 H70 25.9875 -26.1044 -1.6614 H 1 UNK 0.2103 148 H71 23.9504 -25.8742 1.5005 H 1 UNK 0.2100 149 H72 25.0344 -20.8644 2.2002 H 1 UNK 0.2100 150 H73 16.8737 -9.2232 -3.6896 H 1 UNK 0.0280 151 H74 17.8428 -10.3990 -4.5448 H 1 UNK 0.0280 152 H75 18.0756 -8.6930 -4.8418 H 1 UNK 0.0280 @BOND 1 1 2 1 2 1 6 1 3 13 1 1 4 2 3 1 5 3 4 1 6 3 71 1 7 5 4 1 8 4 74 1 9 6 5 1 10 5 72 1 11 5 73 1 12 7 8 1 13 7 12 1 14 65 7 1 15 8 9 1 16 9 10 1 17 9 70 1 18 11 10 1 19 10 75 1 20 12 11 1 21 11 13 1 22 14 15 1 23 14 19 1 24 56 14 1 25 15 16 1 26 16 17 1 27 16 64 1 28 18 17 1 29 17 69 1 30 19 18 1 31 18 65 1 32 20 21 1 33 20 25 1 34 48 20 1 35 21 22 1 36 22 23 1 37 22 67 1 38 24 23 1 39 23 68 1 40 25 24 1 41 24 66 1 42 26 27 1 43 31 26 1 44 26 47 1 45 28 27 1 46 27 49 1 47 29 28 1 48 28 48 1 49 30 29 1 50 30 31 1 51 34 30 1 52 33 32 ar 53 35 32 ar 54 32 76 1 55 33 34 1 56 38 33 ar 57 36 35 ar 58 35 60 1 59 37 36 ar 60 39 36 ar 61 37 38 ar 62 42 37 ar 63 40 39 ar 64 39 59 1 65 41 40 ar 66 43 40 1 67 41 42 ar 68 46 41 1 69 44 43 1 70 43 58 2 71 45 44 1 72 44 56 1 73 45 46 1 74 52 45 1 75 51 50 2 76 51 52 1 77 52 57 1 78 54 53 1 79 55 54 1 80 54 62 1 81 55 51 1 82 55 61 1 83 57 63 1 84 1 77 1 85 3 78 1 86 4 79 1 87 6 80 1 88 6 81 1 89 7 82 1 90 9 83 1 91 10 84 1 92 11 85 1 93 12 86 1 94 12 87 1 95 14 88 1 96 16 89 1 97 17 90 1 98 18 91 1 99 19 92 1 100 19 93 1 101 20 94 1 102 22 95 1 103 23 96 1 104 24 97 1 105 25 98 1 106 25 99 1 107 26 100 1 108 27 101 1 109 28 102 1 110 29 103 1 111 29 104 1 112 30 105 1 113 38 106 1 114 42 107 1 115 44 108 1 116 45 109 1 117 46 110 1 118 46 111 1 119 47 112 1 120 47 113 1 121 47 114 1 122 49 115 1 123 52 116 1 124 53 117 1 125 54 118 1 126 55 119 1 127 59 120 1 128 60 121 1 129 61 122 1 130 62 123 1 131 62 124 1 132 62 125 1 133 63 126 1 134 63 127 1 135 63 128 1 136 64 129 1 137 64 130 1 138 64 131 1 139 66 132 1 140 67 133 1 141 67 134 1 142 67 135 1 143 68 136 1 144 69 137 1 145 70 138 1 146 70 139 1 147 70 140 1 148 71 141 1 149 71 142 1 150 71 143 1 151 72 144 1 152 72 145 1 153 72 146 1 154 73 147 1 155 74 148 1 156 75 149 1 157 76 150 1 158 76 151 1 159 76 152 1 @MOLECULE FDBD01499 102 101 0 0 0 SMALL USER_CHARGES @ATOM 1 C -24.9301 7.7000 0.0772 C.3 1 UNK -0.0653 2 C1 -23.6709 8.5736 -0.0724 C.3 1 UNK -0.0559 3 C2 -22.4160 7.6928 0.0691 C.3 1 UNK -0.0533 4 C3 -21.1577 8.5671 -0.0804 C.3 1 UNK -0.0531 5 C4 -19.9032 7.6863 0.0626 C.3 1 UNK -0.0531 6 C5 -18.6448 8.5605 -0.0866 C.3 1 UNK -0.0531 7 C6 -17.3906 7.6795 0.0575 C.3 1 UNK -0.0531 8 C7 -16.1319 8.5535 -0.0908 C.3 1 UNK -0.0531 9 C8 -14.8780 7.6720 0.0541 C.3 1 UNK -0.0530 10 C9 -13.6188 8.5455 -0.0927 C.3 1 UNK -0.0510 11 C10 -12.3656 7.6633 0.0530 C.3 1 UNK -0.0295 12 C11 20.1734 8.7319 -1.0213 C.3 1 UNK 0.0676 13 C12 -11.1058 8.5357 -0.0948 C.3 1 UNK 0.0478 14 C13 19.9494 8.2395 0.4219 C.3 1 UNK 0.0708 15 C14 -8.7717 8.5233 -0.0953 C.3 1 UNK 0.0710 16 C15 17.6068 8.2722 0.3239 C.3 1 UNK 0.0711 17 C16 -7.5213 7.6372 0.0516 C.3 1 UNK 0.0711 18 C17 16.3383 7.4038 0.4049 C.3 1 UNK 0.0711 19 C18 -5.1878 7.6201 0.0461 C.3 1 UNK 0.0711 20 C19 14.0072 7.4242 0.2960 C.3 1 UNK 0.0711 21 C20 -3.9252 8.4877 -0.1063 C.3 1 UNK 0.0711 22 C21 12.7668 8.3145 0.0990 C.3 1 UNK 0.0711 23 C22 -1.5910 8.4661 -0.1118 C.3 1 UNK 0.0711 24 C23 10.4343 8.3373 0.0163 C.3 1 UNK 0.0711 25 C24 -0.3440 7.5754 0.0349 C.3 1 UNK 0.0711 26 C25 9.1661 7.4714 0.1251 C.3 1 UNK 0.0711 27 C26 1.9895 7.5506 0.0365 C.3 1 UNK 0.0711 28 C27 6.8331 7.4962 0.0747 C.3 1 UNK 0.0711 29 C28 3.2554 8.4147 -0.1079 C.3 1 UNK 0.0711 30 C29 5.5894 8.3885 -0.0894 C.3 1 UNK 0.0711 31 O 21.3424 9.5538 -1.0678 O.3 1 UNK -0.3927 32 O1 -9.9430 7.7155 0.0418 O.3 1 UNK -0.3775 33 O2 18.7609 7.4457 0.5040 O.3 1 UNK -0.3752 34 O3 -6.3489 8.4426 -0.0900 O.3 1 UNK -0.3752 35 O4 15.1860 8.2291 0.2196 O.3 1 UNK -0.3752 36 O5 -2.7653 7.6632 0.0292 O.3 1 UNK -0.3752 37 O6 11.5877 7.5122 0.1961 O.3 1 UNK -0.3752 38 O7 0.8315 8.3774 -0.1005 O.3 1 UNK -0.3752 39 O8 8.0111 8.2991 -0.0310 O.3 1 UNK -0.3752 40 O9 4.4122 7.5882 0.0411 O.3 1 UNK -0.3752 41 H -25.8024 8.3118 -0.0211 H 1 UNK 0.0230 42 H1 -24.9283 7.2336 1.0402 H 1 UNK 0.0230 43 H2 -24.9346 6.9476 -0.6835 H 1 UNK 0.0230 44 H3 -23.6663 9.3260 0.6883 H 1 UNK 0.0263 45 H4 -23.6726 9.0403 -1.0353 H 1 UNK 0.0263 46 H5 -22.4203 6.9405 -0.6917 H 1 UNK 0.0265 47 H6 -22.4141 7.2256 1.0317 H 1 UNK 0.0265 48 H7 -21.1538 9.3201 0.6798 H 1 UNK 0.0265 49 H8 -21.1590 9.0337 -1.0433 H 1 UNK 0.0265 50 H9 -19.9071 6.9334 -0.6977 H 1 UNK 0.0265 51 H10 -19.9021 7.2196 1.0255 H 1 UNK 0.0265 52 H11 -18.6412 9.3138 0.6733 H 1 UNK 0.0265 53 H12 -18.6455 9.0268 -1.0497 H 1 UNK 0.0265 54 H13 -17.3940 6.9266 -0.7027 H 1 UNK 0.0265 55 H14 -17.3903 7.2129 1.0204 H 1 UNK 0.0265 56 H15 -16.1286 9.3067 0.6691 H 1 UNK 0.0265 57 H16 -16.1318 9.0200 -1.0538 H 1 UNK 0.0265 58 H17 -14.8810 6.9194 -0.7064 H 1 UNK 0.0265 59 H18 -14.8788 7.2051 1.0169 H 1 UNK 0.0265 60 H19 -13.6159 9.2984 0.6676 H 1 UNK 0.0266 61 H20 -13.6176 9.0124 -1.0554 H 1 UNK 0.0266 62 H21 -12.3692 6.9099 -0.7068 H 1 UNK 0.0287 63 H22 -12.3666 7.1975 1.0163 H 1 UNK 0.0287 64 H23 19.3247 9.3003 -1.3401 H 1 UNK 0.0580 65 H24 20.3027 7.8905 -1.6695 H 1 UNK 0.0580 66 H25 -11.1023 9.2896 0.6644 H 1 UNK 0.0560 67 H26 -11.1040 9.0016 -1.0581 H 1 UNK 0.0560 68 H27 19.8535 9.0847 1.0710 H 1 UNK 0.0583 69 H28 20.7857 7.6404 0.7160 H 1 UNK 0.0583 70 H29 -8.7690 8.9880 -1.0591 H 1 UNK 0.0583 71 H30 -8.7666 9.2782 0.6629 H 1 UNK 0.0583 72 H31 17.5785 9.0179 1.0908 H 1 UNK 0.0583 73 H32 17.6537 8.7479 -0.6334 H 1 UNK 0.0583 74 H33 -7.5286 6.8812 -0.7056 H 1 UNK 0.0583 75 H34 -7.5226 7.1746 1.0165 H 1 UNK 0.0583 76 H35 16.2892 6.9320 1.3640 H 1 UNK 0.0583 77 H36 16.3683 6.6548 -0.3586 H 1 UNK 0.0583 78 H37 -5.1889 7.1580 1.0112 H 1 UNK 0.0583 79 H38 -5.1950 6.8639 -0.7108 H 1 UNK 0.0583 80 H39 14.0352 6.6766 -0.4689 H 1 UNK 0.0583 81 H40 13.9590 6.9509 1.2544 H 1 UNK 0.0583 82 H41 -3.9171 9.2431 0.6515 H 1 UNK 0.0583 83 H42 -3.9239 8.9520 -1.0703 H 1 UNK 0.0583 84 H43 12.8071 8.7748 -0.8661 H 1 UNK 0.0583 85 H44 12.7469 9.0727 0.8537 H 1 UNK 0.0583 86 H45 -1.5882 8.9286 -1.0767 H 1 UNK 0.0583 87 H46 -1.5816 9.2228 0.6447 H 1 UNK 0.0583 88 H47 10.4156 9.0948 0.7718 H 1 UNK 0.0583 89 H48 10.4711 8.7988 -0.9484 H 1 UNK 0.0583 90 H49 -0.3518 6.8224 -0.7253 H 1 UNK 0.0583 91 H50 -0.3493 7.1092 0.9980 H 1 UNK 0.0583 92 H51 9.1387 6.9974 1.0840 H 1 UNK 0.0583 93 H52 9.1766 6.7244 -0.6409 H 1 UNK 0.0583 94 H53 1.9834 7.0846 0.9997 H 1 UNK 0.0583 95 H54 1.9826 6.7974 -0.7235 H 1 UNK 0.0583 96 H55 6.8402 6.7494 -0.6915 H 1 UNK 0.0583 97 H56 6.8087 7.0221 1.0336 H 1 UNK 0.0583 98 H57 3.2584 9.1729 0.6471 H 1 UNK 0.0583 99 H58 3.2663 8.8752 -1.0737 H 1 UNK 0.0583 100 H59 5.6040 8.8475 -1.0558 H 1 UNK 0.0583 101 H60 5.5915 9.1479 0.6644 H 1 UNK 0.0583 102 H61 21.2250 10.3165 -0.4801 H 1 UNK 0.2095 @BOND 1 2 1 1 2 3 2 1 3 4 3 1 4 5 4 1 5 6 5 1 6 7 6 1 7 8 7 1 8 9 8 1 9 10 9 1 10 11 10 1 11 13 11 1 12 14 12 1 13 17 15 1 14 18 16 1 15 21 19 1 16 22 20 1 17 25 23 1 18 26 24 1 19 29 27 1 20 30 28 1 21 12 31 1 22 32 13 1 23 15 32 1 24 33 14 1 25 16 33 1 26 34 17 1 27 19 34 1 28 35 18 1 29 20 35 1 30 36 21 1 31 23 36 1 32 37 22 1 33 24 37 1 34 38 25 1 35 27 38 1 36 39 26 1 37 28 39 1 38 40 29 1 39 40 30 1 40 1 41 1 41 1 42 1 42 1 43 1 43 2 44 1 44 2 45 1 45 3 46 1 46 3 47 1 47 4 48 1 48 4 49 1 49 5 50 1 50 5 51 1 51 6 52 1 52 6 53 1 53 7 54 1 54 7 55 1 55 8 56 1 56 8 57 1 57 9 58 1 58 9 59 1 59 10 60 1 60 10 61 1 61 11 62 1 62 11 63 1 63 12 64 1 64 12 65 1 65 13 66 1 66 13 67 1 67 14 68 1 68 14 69 1 69 15 70 1 70 15 71 1 71 16 72 1 72 16 73 1 73 17 74 1 74 17 75 1 75 18 76 1 76 18 77 1 77 19 78 1 78 19 79 1 79 20 80 1 80 20 81 1 81 21 82 1 82 21 83 1 83 22 84 1 84 22 85 1 85 23 86 1 86 23 87 1 87 24 88 1 88 24 89 1 89 25 90 1 90 25 91 1 91 26 92 1 92 26 93 1 93 27 94 1 94 27 95 1 95 28 96 1 96 28 97 1 97 29 98 1 98 29 99 1 99 30 100 1 100 30 101 1 101 31 102 1 @MOLECULE FDBD01500 56 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.4549 -2.8798 1.6938 O.2 1 UNK -0.2702 2 O1 -6.0936 -1.9897 -1.6790 O.co2 1 UNK -0.5479 3 O2 -4.0555 -1.7414 -2.6461 O.co2 1 UNK -0.5479 4 O3 -4.7684 3.2416 0.1786 O.co2 1 UNK -0.5498 5 O4 -5.6710 1.9435 1.8057 O.co2 1 UNK -0.5498 6 N -2.7957 -1.6994 -0.2733 N.am 1 UNK -0.3034 7 N1 2.6786 1.1380 0.7827 N.ar 1 UNK -0.2435 8 N2 3.8615 2.4548 -1.3444 N.ar 1 UNK -0.2325 9 N3 2.2824 4.1420 -1.1973 N.ar 1 UNK -0.1932 10 N4 0.5535 4.0714 0.4630 N.ar 1 UNK -0.1978 11 N5 0.4568 2.2560 1.9719 N.pl3 1 UNK -0.3413 12 N6 0.6832 5.8534 -1.0504 N.pl3 1 UNK -0.3274 13 C 3.6921 -1.9188 -0.0285 C.3 1 UNK 0.0004 14 C1 4.3163 -0.6753 0.6796 C.3 1 UNK -0.0012 15 C2 2.2162 -2.0174 0.1600 C.ar 1 UNK -0.0430 16 C3 4.4672 -3.1800 0.4587 C.3 1 UNK 0.0160 17 C4 3.7617 0.6351 0.1704 C.ar 1 UNK 0.0609 18 C5 1.3672 -1.9762 -0.9458 C.ar 1 UNK -0.0576 19 C6 1.6850 -2.1521 1.4428 C.ar 1 UNK -0.0576 20 C7 -4.2355 -1.6890 -0.2178 C.3 1 UNK 0.0632 21 C8 -0.5445 -2.2042 0.5137 C.ar 1 UNK 0.0367 22 C9 -4.7897 -0.4862 0.5554 C.3 1 UNK -0.0241 23 C10 -0.0133 -2.0696 -0.7689 C.ar 1 UNK -0.0494 24 C11 0.3046 -2.2456 1.6196 C.ar 1 UNK -0.0494 25 C12 -2.0148 -2.3035 0.7025 C.2 1 UNK 0.2446 26 C13 -4.4718 0.8928 -0.0366 C.3 1 UNK -0.0112 27 C14 4.3459 1.2864 -0.8811 C.ar 1 UNK 0.0513 28 C15 4.0482 -4.3896 -0.2694 C.1 1 UNK -0.1050 29 C16 2.1955 2.3063 0.3181 C.ar 1 UNK 0.1476 30 C17 -4.7498 -1.7918 -1.6390 C.2 1 UNK 0.0620 31 C18 2.7819 2.9818 -0.7543 C.ar 1 UNK 0.1851 32 C19 -5.0298 2.0460 0.7692 C.2 1 UNK 0.0418 33 C20 1.0851 2.9078 0.8790 C.ar 1 UNK 0.1491 34 C21 3.7093 -5.3765 -0.8632 C.1 1 UNK -0.1192 35 C22 1.1959 4.6293 -0.5695 C.ar 1 UNK 0.2163 36 H -2.3484 -1.2610 -1.0329 H 1 UNK 0.1496 37 H1 -0.3365 2.6576 2.3946 H 1 UNK 0.1438 38 H2 0.8142 1.4022 2.3074 H 1 UNK 0.1438 39 H3 1.1190 6.3057 -1.8085 H 1 UNK 0.1452 40 H4 -0.1101 6.2548 -0.6277 H 1 UNK 0.1452 41 H5 3.8021 -1.8251 -1.0887 H 1 UNK 0.0362 42 H6 5.3736 -0.6847 0.5156 H 1 UNK 0.0335 43 H7 4.0725 -0.7434 1.7192 H 1 UNK 0.0335 44 H8 4.2797 -3.3209 1.5027 H 1 UNK 0.0403 45 H9 5.5096 -3.0235 0.2750 H 1 UNK 0.0403 46 H10 1.7603 -1.8766 -1.8948 H 1 UNK 0.0621 47 H11 2.3133 -2.1826 2.2609 H 1 UNK 0.0621 48 H12 -4.5890 -2.5295 0.3421 H 1 UNK 0.0560 49 H13 -4.3866 -0.5189 1.5460 H 1 UNK 0.0290 50 H14 -5.8547 -0.5809 0.5152 H 1 UNK 0.0290 51 H15 -0.6416 -2.0391 -1.5870 H 1 UNK 0.0625 52 H16 -0.0885 -2.3454 2.5686 H 1 UNK 0.0625 53 H17 -4.8838 0.9398 -1.0230 H 1 UNK 0.0325 54 H18 -3.4068 0.9960 -0.0327 H 1 UNK 0.0325 55 H19 5.1778 0.8726 -1.3303 H 1 UNK 0.0848 56 H20 3.4287 -6.1936 -1.3548 H 1 UNK 0.1228 @BOND 1 1 25 2 2 2 30 ar 3 3 30 ar 4 4 32 ar 5 5 32 ar 6 6 20 1 7 6 25 am 8 7 17 ar 9 7 29 ar 10 8 27 ar 11 8 31 ar 12 9 31 ar 13 9 35 ar 14 10 33 ar 15 10 35 ar 16 11 33 1 17 12 35 1 18 13 14 1 19 13 15 1 20 13 16 1 21 14 17 1 22 15 18 ar 23 15 19 ar 24 16 28 1 25 17 27 ar 26 18 23 ar 27 19 24 ar 28 20 22 1 29 20 30 1 30 21 23 ar 31 21 24 ar 32 21 25 1 33 22 26 1 34 26 32 1 35 28 34 3 36 29 31 ar 37 29 33 ar 38 6 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 16 44 1 47 16 45 1 48 18 46 1 49 19 47 1 50 20 48 1 51 22 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 34 56 1 @MOLECULE FDBD01501 79 82 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.3580 -0.2550 -0.0071 N.4 1 UNK 0.2417 2 N1 2.4155 -0.5435 0.5100 N.4 1 UNK 0.2404 3 N2 7.8053 0.7241 0.1329 N.4 1 UNK 0.2331 4 C -3.1912 0.4508 -0.1437 C.3 1 UNK -0.0167 5 C1 -2.2136 -0.4683 -0.1837 C.3 1 UNK 0.0252 6 C2 3.7238 -0.2364 0.4271 C.3 1 UNK -0.0173 7 C3 -4.0810 -1.5966 0.0343 C.3 1 UNK -0.0225 8 C4 4.3062 -0.0600 -0.8477 C.3 1 UNK 0.0074 9 C5 1.6311 -0.6919 -0.5659 C.3 1 UNK -0.0021 10 C6 -2.7166 -1.7494 -0.0768 C.3 1 UNK 0.0015 11 C7 -5.6361 0.3065 0.0768 C.3 1 UNK -0.0204 12 C8 -0.7864 -0.1295 -0.3251 C.2 1 UNK -0.0742 13 C9 0.2221 -1.0271 -0.4068 C.2 1 UNK -0.0398 14 C10 5.6702 0.2609 -0.9306 C.3 1 UNK -0.0017 15 C11 6.4349 0.4024 0.2293 C.3 1 UNK -0.0207 16 C12 3.4962 -0.2127 -1.9810 C.3 1 UNK -0.0395 17 C13 2.1497 -0.5309 -1.8400 C.3 1 UNK -0.0054 18 C14 4.4958 -0.0934 1.5842 C.3 1 UNK -0.0043 19 C15 -3.1674 1.9305 -0.2188 C.3 1 UNK -0.0210 20 C16 -5.1318 -2.6282 0.1761 C.3 1 UNK -0.0215 21 C17 5.8492 0.2256 1.4826 C.3 1 UNK -0.0046 22 C18 1.7944 -0.7289 1.8347 C.3 1 UNK -0.0423 23 C19 -6.1545 0.6387 1.3198 C.3 1 UNK -0.0096 24 C20 -6.3626 0.5250 -1.0846 C.3 1 UNK -0.0096 25 C21 8.7389 0.2665 1.1423 C.3 1 UNK -0.0431 26 C22 8.2985 1.5045 -0.9843 C.3 1 UNK -0.0431 27 C23 -7.4279 1.2018 1.4035 C.3 1 UNK -0.0480 28 C24 -7.6360 1.0881 -1.0009 C.3 1 UNK -0.0480 29 C25 -8.1686 1.4264 0.2432 C.3 1 UNK -0.0527 30 H -5.2874 0.1605 0.0560 H 1 UNK 0.2042 31 H1 3.1401 -0.3694 -0.1865 H 1 UNK 0.2039 32 H2 6.9309 1.0729 0.5254 H 1 UNK 0.2030 33 H3 -2.6901 1.3919 -0.2335 H 1 UNK 0.0854 34 H4 -1.1541 -0.3535 -0.2800 H 1 UNK 0.0400 35 H5 4.2356 -0.1702 1.3644 H 1 UNK 0.0854 36 H6 -4.5250 -2.5664 0.1196 H 1 UNK 0.0849 37 H7 4.8071 0.0810 -1.7826 H 1 UNK 0.0357 38 H8 2.3290 -0.3928 0.1880 H 1 UNK 0.0898 39 H9 -2.3221 -2.2356 0.7909 H 1 UNK 0.0327 40 H10 -2.4503 -2.3538 -0.9186 H 1 UNK 0.0327 41 H11 -6.6661 0.5880 0.1463 H 1 UNK 0.0851 42 H12 -0.5368 0.8711 -0.3649 H 1 UNK 0.0576 43 H13 -0.0257 -2.0274 -0.3522 H 1 UNK 0.0625 44 H14 5.7354 1.1904 -1.4566 H 1 UNK 0.0324 45 H15 6.0942 -0.6046 -1.3953 H 1 UNK 0.0324 46 H16 5.3680 0.4293 0.3059 H 1 UNK 0.0851 47 H17 3.9360 -0.9889 -2.5717 H 1 UNK 0.0272 48 H18 3.4719 0.7723 -2.3982 H 1 UNK 0.0272 49 H19 1.5910 0.2512 -2.3102 H 1 UNK 0.0323 50 H20 2.0671 -1.5039 -2.2773 H 1 UNK 0.0323 51 H21 4.4358 -1.0219 2.1126 H 1 UNK 0.0322 52 H22 4.0740 0.7688 2.0571 H 1 UNK 0.0322 53 H23 -4.1666 2.3072 -0.1509 H 1 UNK 0.0284 54 H24 -2.7345 2.2335 -1.1492 H 1 UNK 0.0284 55 H25 -2.5840 2.3193 0.5895 H 1 UNK 0.0284 56 H26 -6.0897 -2.1554 0.2381 H 1 UNK 0.0284 57 H27 -4.9562 -3.1963 1.0657 H 1 UNK 0.0284 58 H28 -5.1096 -3.2790 -0.6729 H 1 UNK 0.0284 59 H29 5.9918 1.1392 2.0211 H 1 UNK 0.0322 60 H30 6.3356 -0.6502 1.8583 H 1 UNK 0.0322 61 H31 0.7492 -0.9240 1.7144 H 1 UNK 0.0778 62 H32 1.9268 0.1583 2.4180 H 1 UNK 0.0778 63 H33 2.2565 -1.5555 2.3328 H 1 UNK 0.0778 64 H34 -5.4756 1.3363 1.7640 H 1 UNK 0.0320 65 H35 -6.2649 -0.3072 1.8076 H 1 UNK 0.0320 66 H36 -6.4727 -0.4240 -1.5664 H 1 UNK 0.0320 67 H37 -5.7923 1.2675 -1.6026 H 1 UNK 0.0320 68 H38 9.6317 -0.0854 0.6690 H 1 UNK 0.0777 69 H39 8.2955 -0.5292 1.7037 H 1 UNK 0.0777 70 H40 8.9789 1.0761 1.7994 H 1 UNK 0.0777 71 H41 9.2137 1.0793 -1.3400 H 1 UNK 0.0777 72 H42 8.4727 2.5113 -0.6668 H 1 UNK 0.0777 73 H43 7.5732 1.4991 -1.7710 H 1 UNK 0.0777 74 H44 -7.3153 2.1499 1.8865 H 1 UNK 0.0267 75 H45 -7.9948 0.4530 1.9162 H 1 UNK 0.0267 76 H46 -8.3126 0.3894 -1.4469 H 1 UNK 0.0267 77 H47 -7.5182 2.0356 -1.4839 H 1 UNK 0.0267 78 H48 -8.3842 2.4740 0.2123 H 1 UNK 0.0265 79 H49 -8.9966 0.7566 0.3466 H 1 UNK 0.0265 @BOND 1 1 4 1 2 1 7 1 3 1 11 1 4 2 6 1 5 2 9 1 6 2 22 1 7 3 15 1 8 3 25 1 9 3 26 1 10 4 5 1 11 4 19 1 12 5 10 1 13 5 12 1 14 6 8 1 15 6 18 1 16 7 10 1 17 7 20 1 18 8 14 1 19 8 16 1 20 9 13 1 21 9 17 1 22 11 23 1 23 11 24 1 24 12 13 2 25 14 15 1 26 15 21 1 27 16 17 1 28 18 21 1 29 23 27 1 30 24 28 1 31 27 29 1 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 14 44 1 48 14 45 1 49 15 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 19 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 20 58 1 62 21 59 1 63 21 60 1 64 22 61 1 65 22 62 1 66 22 63 1 67 23 64 1 68 23 65 1 69 24 66 1 70 24 67 1 71 25 68 1 72 25 69 1 73 25 70 1 74 26 71 1 75 26 72 1 76 26 73 1 77 27 74 1 78 27 75 1 79 28 76 1 80 28 77 1 81 29 78 1 82 29 79 1 @MOLECULE FDBD01502 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.4115 4.5550 -1.0461 F 1 UNK -0.2055 2 O 1.5813 -3.9553 -1.5613 O.2 1 UNK -0.2752 3 O1 -1.1133 -4.4065 -1.2380 O.2 1 UNK -0.2379 4 O2 -3.5938 1.4861 2.0565 O.2 1 UNK -0.2649 5 O3 -5.3690 2.3297 0.1068 O.2 1 UNK -0.4172 6 O4 3.3344 -2.0234 -1.3031 O.3 1 UNK -0.8149 7 N -2.5255 0.0353 0.5959 N.am 1 UNK -0.2916 8 N1 -1.3682 -2.5096 0.1100 N.am 1 UNK -0.1546 9 N2 0.5333 -1.1638 0.5855 N.2 1 UNK -0.0394 10 N3 3.2059 -1.0616 0.8171 N.pl3 1 UNK -0.3527 11 N4 -4.4192 0.9468 -1.3731 N.ar 1 UNK -0.1024 12 N5 -5.4525 1.6089 -2.0094 N.ar 1 UNK -0.1122 13 C -1.5666 -0.4802 1.5391 C.3 1 UNK 0.1327 14 C1 -0.7325 -1.4224 0.7037 C.2 1 UNK 0.3196 15 C2 -2.2552 -1.2538 2.6549 C.3 1 UNK -0.0326 16 C3 -0.6877 0.6329 2.0928 C.3 1 UNK -0.0326 17 C4 -0.6500 -3.4173 -0.6741 C.2 1 UNK 0.3786 18 C5 1.2742 -2.0260 -0.1748 C.2 1 UNK 0.2305 19 C6 -2.8032 -2.7042 0.3088 C.3 1 UNK 0.0778 20 C7 0.8010 -3.1110 -0.8037 C.2 1 UNK 0.3151 21 C8 -3.4732 0.9901 0.9395 C.2 1 UNK 0.3016 22 C9 2.7054 -1.7123 -0.2948 C.2 1 UNK -0.0297 23 C10 -4.4073 1.3988 -0.1409 C.ar 1 UNK 0.3038 24 C11 4.5861 -0.6490 0.9383 C.3 1 UNK 0.0331 25 C12 4.8063 0.7386 0.4093 C.ar 1 UNK -0.0303 26 C13 5.1403 0.9288 -0.9316 C.ar 1 UNK -0.0544 27 C14 4.6768 1.8378 1.2584 C.ar 1 UNK -0.0544 28 C15 -5.9784 2.4050 -1.1079 C.ar 1 UNK 0.2148 29 C16 5.3450 2.2178 -1.4234 C.ar 1 UNK -0.0261 30 C17 4.8817 3.1269 0.7667 C.ar 1 UNK -0.0261 31 C18 5.2157 3.3169 -0.5742 C.ar 1 UNK 0.1234 32 C19 -7.1034 3.3408 -1.2270 C.3 1 UNK 0.0138 33 H -2.5082 -0.3026 -0.3286 H 1 UNK 0.1503 34 H1 2.5926 -0.8697 1.5629 H 1 UNK 0.1451 35 H2 -2.8628 -2.0259 2.2312 H 1 UNK 0.0256 36 H3 -2.8699 -0.5880 3.2238 H 1 UNK 0.0256 37 H4 -1.5168 -1.6912 3.2939 H 1 UNK 0.0256 38 H5 -0.2206 1.1544 1.2837 H 1 UNK 0.0256 39 H6 0.0641 0.2116 2.7270 H 1 UNK 0.0256 40 H7 -1.2890 1.3149 2.6569 H 1 UNK 0.0256 41 H8 -3.1865 -1.9219 0.9301 H 1 UNK 0.0694 42 H9 -2.9730 -3.6497 0.7802 H 1 UNK 0.0694 43 H10 -3.3005 -2.6835 -0.6384 H 1 UNK 0.0694 44 H11 5.2001 -1.3304 0.3872 H 1 UNK 0.0510 45 H12 4.8419 -0.6513 1.9773 H 1 UNK 0.0510 46 H13 5.2360 0.1157 -1.5598 H 1 UNK 0.0622 47 H14 4.4294 1.6972 2.2504 H 1 UNK 0.0622 48 H15 5.5921 2.3584 -2.4155 H 1 UNK 0.0646 49 H16 4.7862 3.9401 1.3949 H 1 UNK 0.0646 50 H17 -7.2613 3.8300 -0.2886 H 1 UNK 0.0324 51 H18 -7.9868 2.8034 -1.5021 H 1 UNK 0.0324 52 H19 -6.8820 4.0710 -1.9771 H 1 UNK 0.0324 @BOND 1 1 31 1 2 2 20 2 3 3 17 2 4 4 21 2 5 5 23 ar 6 5 28 ar 7 6 22 0 8 7 13 1 9 7 21 am 10 8 14 1 11 8 17 am 12 8 19 1 13 9 14 2 14 9 18 1 15 10 22 1 16 10 24 1 17 11 12 ar 18 11 23 ar 19 12 28 ar 20 13 14 1 21 13 15 1 22 13 16 1 23 17 20 1 24 18 20 0 25 18 22 2 26 21 23 1 27 24 25 1 28 25 26 ar 29 25 27 ar 30 26 29 ar 31 27 30 ar 32 28 32 1 33 29 31 ar 34 30 31 ar 35 7 33 1 36 10 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 24 44 1 47 24 45 1 48 26 46 1 49 27 47 1 50 29 48 1 51 30 49 1 52 32 50 1 53 32 51 1 54 32 52 1 @MOLECULE FDBD01503 24 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.6875 1.0370 -0.6997 C.ar 1 UNK 0.0000 2 C1 -2.2415 -0.2676 -0.4726 C.ar 1 UNK 0.0000 3 C2 -3.9103 1.4585 -0.1710 C.ar 1 UNK 0.0000 4 C3 -3.0189 -1.1519 0.2798 C.ar 1 UNK 0.0000 5 C4 -4.6873 0.5749 0.5828 C.ar 1 UNK 0.0000 6 C5 -4.2417 -0.7302 0.8081 C.ar 1 UNK 0.0000 7 C6 -0.9064 -0.7268 -1.0474 C.3 1 UNK 0.0000 8 C7 0.2164 -0.4161 -0.0409 C.3 1 UNK 0.0000 9 C8 1.5677 -0.8618 -0.6289 C.3 1 UNK 0.0000 10 C9 2.6643 -0.5385 0.3432 C.2 1 UNK 0.0000 11 O 2.9991 -1.4250 1.1736 O.co2 1 UNK -0.5000 12 O1 3.2054 0.5969 0.2686 O.co2 1 UNK -0.5000 13 Na 5.2842 -1.1251 -0.3963 Na 1 UNK 0.0000 14 H -2.1141 1.6889 -1.2576 H 1 UNK 0.0000 15 H1 -4.2396 2.4223 -0.3372 H 1 UNK 0.0000 16 H2 -2.6900 -2.1160 0.4452 H 1 UNK 0.0000 17 H3 -5.5904 0.8863 0.9732 H 1 UNK 0.0000 18 H4 -4.8158 -1.3826 1.3647 H 1 UNK 0.0000 19 H5 -0.7162 -0.2107 -1.9652 H 1 UNK 0.0000 20 H6 -0.9398 -1.7802 -1.2324 H 1 UNK 0.0000 21 H7 0.0332 -0.9429 0.8722 H 1 UNK 0.0000 22 H8 0.2408 0.6357 0.1540 H 1 UNK 0.0000 23 H9 1.7437 -0.3466 -1.5501 H 1 UNK 0.0000 24 H10 1.5490 -1.9163 -0.8093 H 1 UNK 0.0000 @BOND 1 2 1 ar 2 2 7 1 3 1 3 ar 4 2 4 ar 5 3 5 ar 6 4 6 ar 7 6 5 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 ar 12 10 12 ar 13 1 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBD01504 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4231 -0.1715 2.5837 Cl 1 UNK -0.0832 2 Cl1 -2.2210 -4.8512 0.0472 Cl 1 UNK -0.0835 3 Cl2 7.6111 0.3473 -0.3506 Cl 1 UNK -0.0835 4 S 0.7799 1.2333 -0.8367 S.3 1 UNK -0.1416 5 N -3.2515 1.7970 -0.5677 N.4 1 UNK -0.1863 6 N1 -5.0215 2.4180 0.5823 N.4 1 UNK -0.3096 7 C -0.9021 1.0010 -0.2189 C.3 1 UNK 0.0911 8 C1 -1.8834 1.8074 -1.0903 C.3 1 UNK 0.1677 9 C2 -1.2377 -0.4746 -0.1187 C.3 1 UNK -0.0100 10 C3 1.6670 0.3509 0.4833 C.3 1 UNK 0.0196 11 C4 -1.4827 -1.0653 1.1083 C.3 1 UNK 0.0468 12 C5 -1.2887 -1.2009 -1.2962 C.3 1 UNK -0.0545 13 C6 3.1442 0.3496 0.2769 C.3 1 UNK -0.0375 14 C7 -4.2052 0.8877 -0.8771 C.3 1 UNK 0.1886 15 C8 -3.7671 2.6961 0.3039 C.3 1 UNK 0.2454 16 C9 -1.7883 -2.4254 1.1603 C.3 1 UNK -0.0247 17 C10 -1.5943 -2.5608 -1.2441 C.3 1 UNK -0.0430 18 C11 -1.8440 -3.1732 -0.0159 C.3 1 UNK 0.0424 19 C12 -5.3005 1.2915 -0.1503 C.3 1 UNK 0.0703 20 C13 3.9235 1.3771 0.8081 C.3 1 UNK -0.0564 21 C14 3.7461 -0.6788 -0.4483 C.3 1 UNK -0.0564 22 C15 5.3049 1.3764 0.6142 C.3 1 UNK -0.0431 23 C16 5.1275 -0.6797 -0.6423 C.3 1 UNK -0.0431 24 C17 5.9070 0.3480 -0.1109 C.3 1 UNK 0.0410 25 H -5.6269 2.9093 1.1834 H 1 UNK 0.1705 26 H1 -0.9880 1.3810 0.7777 H 1 UNK 0.0524 27 H2 -1.5439 2.8210 -1.1379 H 1 UNK 0.1046 28 H3 -1.9056 1.3488 -2.0568 H 1 UNK 0.1046 29 H4 1.3234 -0.6621 0.5098 H 1 UNK 0.0425 30 H5 1.4679 0.8582 1.4041 H 1 UNK 0.0425 31 H6 -1.1029 -0.7417 -2.2015 H 1 UNK 0.0622 32 H7 -4.1281 0.0779 -1.5122 H 1 UNK 0.1392 33 H8 -3.2444 3.4941 0.6976 H 1 UNK 0.1598 34 H9 -1.9732 -2.8783 2.0690 H 1 UNK 0.0647 35 H10 -1.6357 -3.1140 -2.1143 H 1 UNK 0.0632 36 H11 -6.2134 0.8102 -0.1551 H 1 UNK 0.0869 37 H12 3.4781 2.1379 1.3446 H 1 UNK 0.0621 38 H13 3.1694 -1.4390 -0.8413 H 1 UNK 0.0621 39 H14 5.8815 2.1367 1.0072 H 1 UNK 0.0632 40 H15 5.5728 -1.4405 -1.1789 H 1 UNK 0.0632 @BOND 1 1 11 1 2 2 18 1 3 3 24 1 4 4 7 1 5 4 10 1 6 5 8 1 7 5 14 1 8 5 15 1 9 6 15 1 10 6 19 1 11 7 8 1 12 7 9 1 13 9 11 1 14 9 12 1 15 10 13 1 16 11 16 1 17 12 17 1 18 13 20 1 19 13 21 1 20 14 19 1 21 16 18 1 22 17 18 1 23 20 22 1 24 21 23 1 25 22 24 1 26 23 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 10 29 1 32 10 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 23 40 1 @MOLECULE FDBD01505 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2092 1.8631 0.0564 S.3 1 UNK -0.1658 2 O -0.7560 -1.0461 1.1325 O.2 1 UNK -0.2746 3 O1 1.7837 1.3223 0.2937 O.co2 1 UNK -0.5482 4 O2 3.5634 -0.0848 0.2972 O.co2 1 UNK -0.5482 5 N 0.1587 -0.3500 -0.8835 N.am 1 UNK -0.3092 6 C -2.1766 0.1109 -0.4461 C.3 1 UNK 0.0756 7 C1 -0.8661 -0.4894 0.0418 C.2 1 UNK 0.2258 8 C2 -3.3813 -0.6134 0.1399 C.3 1 UNK -0.0451 9 C3 1.4911 -0.8575 -0.6531 C.3 1 UNK 0.0512 10 C4 2.3923 0.1448 0.0211 C.2 1 UNK 0.0588 11 H -1.1318 2.5055 -0.4691 H 1 UNK 0.1024 12 H1 -0.0302 0.1136 -1.7312 H 1 UNK 0.1491 13 H2 -2.2333 0.0122 -1.5100 H 1 UNK 0.0502 14 H3 -3.3594 -0.5364 1.2069 H 1 UNK 0.0245 15 H4 -3.3503 -1.6446 -0.1440 H 1 UNK 0.0245 16 H5 -4.2806 -0.1681 -0.2315 H 1 UNK 0.0245 17 H6 1.9223 -1.1247 -1.5952 H 1 UNK 0.0523 18 H7 1.4048 -1.7013 -0.0008 H 1 UNK 0.0523 @BOND 1 1 6 1 2 2 7 2 3 3 10 ar 4 4 10 ar 5 5 7 am 6 5 9 1 7 6 7 1 8 6 8 1 9 9 10 1 10 1 11 1 11 5 12 1 12 6 13 1 13 8 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 18 1 @MOLECULE FDBD01506 32 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8086 -0.4138 -0.0065 N.4 1 UNK 0.2345 2 N1 1.8155 0.4298 0.0078 N.4 1 UNK 0.2345 3 N2 -5.4541 0.2713 0.0116 N.4 1 UNK 0.2223 4 N3 5.4505 -0.3034 0.0007 N.4 1 UNK 0.2223 5 C -0.6321 0.4444 -0.0001 C.3 1 UNK 0.0076 6 C1 0.6266 -0.4131 0.0288 C.3 1 UNK 0.0076 7 C2 -3.0313 0.3796 -0.0027 C.3 1 UNK 0.0075 8 C3 3.0264 -0.3791 -0.0037 C.3 1 UNK 0.0075 9 C4 -4.2535 -0.5296 -0.0201 C.3 1 UNK 0.0057 10 C5 4.2606 0.5139 -0.0158 C.3 1 UNK 0.0057 11 H -1.7933 -1.0076 0.8227 H 1 UNK 0.2018 12 H1 -1.7921 -0.9830 -0.8528 H 1 UNK 0.2018 13 H2 1.8185 1.0236 0.8372 H 1 UNK 0.2018 14 H3 1.7961 0.9992 -0.8382 H 1 UNK 0.2018 15 H4 -6.2708 -0.3397 -0.0001 H 1 UNK 0.1996 16 H5 -5.4759 0.8837 -0.8038 H 1 UNK 0.1996 17 H6 -5.4639 0.8358 0.8611 H 1 UNK 0.1996 18 H7 6.2753 0.2967 -0.0074 H 1 UNK 0.1996 19 H8 5.4604 -0.9061 -0.8221 H 1 UNK 0.1996 20 H9 5.4565 -0.8782 0.8433 H 1 UNK 0.1996 21 H10 -0.6546 1.0729 0.8656 H 1 UNK 0.0867 22 H11 -0.6293 1.0496 -0.8825 H 1 UNK 0.0867 23 H12 0.6297 -1.0051 0.9201 H 1 UNK 0.0867 24 H13 0.6349 -1.0470 -0.8332 H 1 UNK 0.0867 25 H14 -3.0467 1.0079 -0.8687 H 1 UNK 0.0867 26 H15 -3.0552 0.9768 0.8848 H 1 UNK 0.0867 27 H16 3.0295 -0.9969 -0.8773 H 1 UNK 0.0867 28 H17 3.0463 -0.9873 0.8764 H 1 UNK 0.0867 29 H18 -4.2440 -1.1218 -0.9113 H 1 UNK 0.0866 30 H19 -4.2315 -1.1705 0.8364 H 1 UNK 0.0866 31 H20 4.2551 1.1169 -0.8997 H 1 UNK 0.0866 32 H21 4.2510 1.1447 0.8484 H 1 UNK 0.0866 @BOND 1 1 5 1 2 1 7 1 3 2 6 1 4 2 8 1 5 3 9 1 6 4 10 1 7 5 6 1 8 7 9 1 9 8 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 5 22 1 22 6 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 8 27 1 27 8 28 1 28 9 29 1 29 9 30 1 30 10 31 1 31 10 32 1 @MOLECULE FDBD01507 178 185 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0308 -4.5223 -0.9593 C.3 1 UNK 0.0029 2 C1 -1.1236 -5.3502 -0.7446 C.3 1 UNK 0.0467 3 C2 0.0843 -3.7295 -2.1015 C.3 1 UNK -0.0523 4 C3 -2.1690 -5.4298 -1.6647 C.3 1 UNK -0.0378 5 C4 -0.9735 -3.7837 -3.0159 C.3 1 UNK -0.0611 6 C5 -2.0814 -4.6147 -2.7993 C.3 1 UNK -0.0598 7 C6 0.8105 -4.6744 0.1393 C.3 1 UNK -0.0201 8 C7 0.2193 -5.6032 1.0006 C.3 1 UNK 0.0060 9 N -0.9458 -5.9801 0.4308 N.4 1 UNK -0.3604 10 C8 2.1354 -3.9529 0.3634 C.3 1 UNK 0.0013 11 C9 5.1220 0.4600 0.1273 C.2 1 UNK 0.2340 12 C10 5.1074 -0.9948 -0.2455 C.3 1 UNK 0.0996 13 O 4.1872 0.9604 0.7322 O.2 1 UNK -0.2738 14 N1 3.7882 -1.6025 -0.1673 N.am 1 UNK -0.3025 15 O1 3.7252 -1.5490 2.1034 O.2 1 UNK -0.2738 16 C11 3.2260 -1.8556 1.0327 C.2 1 UNK 0.2343 17 C12 1.9061 -2.5696 1.0075 C.3 1 UNK 0.1034 18 N2 0.9645 -1.7926 0.2211 N.am 1 UNK -0.3022 19 C13 -0.3570 -1.9063 0.4659 C.2 1 UNK 0.2343 20 C14 -1.2895 -1.1347 -0.4271 C.3 1 UNK 0.1034 21 O2 -0.8220 -2.6037 1.3535 O.2 1 UNK -0.2738 22 C15 -0.5943 -0.6711 -1.7219 C.3 1 UNK -0.0007 23 N3 -2.4291 -1.9579 -0.7880 N.am 1 UNK -0.3021 24 C16 0.2417 0.5687 -1.4239 C.3 1 UNK -0.0449 25 C17 -0.3664 1.6968 -0.8678 C.3 1 UNK -0.0551 26 C18 1.6113 0.5761 -1.7019 C.3 1 UNK -0.0551 27 C19 0.3971 2.8292 -0.5758 C.3 1 UNK -0.0199 28 C20 2.3726 1.7133 -1.4208 C.3 1 UNK -0.0199 29 C21 1.7665 2.8359 -0.8504 C.3 1 UNK 0.1169 30 O3 2.5244 3.9619 -0.5560 O.3 1 UNK -0.5068 31 C22 -3.5445 -1.8867 -0.0373 C.2 1 UNK 0.2362 32 C23 -4.6980 -2.7393 -0.4819 C.3 1 UNK 0.1226 33 N4 -5.9435 -2.2524 0.0861 N.am 1 UNK -0.3006 34 C24 -4.4425 -4.2058 -0.0890 C.3 1 UNK 0.0711 35 O4 -3.6520 -1.1737 0.9477 O.2 1 UNK -0.2737 36 C25 -7.0989 -2.4823 -0.5678 C.2 1 UNK 0.2343 37 C26 -8.3462 -1.9187 0.0491 C.3 1 UNK 0.1034 38 C27 -8.5827 -2.5485 1.4349 C.3 1 UNK 0.0013 39 C28 -9.0551 -3.9844 1.2435 C.3 1 UNK -0.0201 40 O5 -7.1782 -3.1068 -1.6133 O.2 1 UNK -0.2738 41 C29 -10.3646 -4.3951 0.9790 C.3 1 UNK 0.0060 42 N5 -10.3385 -5.7410 0.8694 N.4 1 UNK -0.3604 43 C30 -8.2570 -5.1233 1.2972 C.3 1 UNK 0.0029 44 C31 -9.0893 -6.2069 1.0522 C.3 1 UNK 0.0467 45 C32 -6.3906 -6.5834 1.5118 C.3 1 UNK -0.0611 46 C33 -7.2254 -7.6789 1.2532 C.3 1 UNK -0.0598 47 C34 -6.8920 -5.2769 1.5384 C.3 1 UNK -0.0523 48 C35 -8.5963 -7.5117 1.0244 C.3 1 UNK -0.0378 49 N6 -8.2329 -0.4745 0.1514 N.am 1 UNK -0.3022 50 C36 -9.3069 0.2422 0.5386 C.2 1 UNK 0.2343 51 C37 -9.1208 1.7319 0.6094 C.3 1 UNK 0.1048 52 O6 -10.3853 -0.2553 0.8226 O.2 1 UNK -0.2738 53 C38 -7.9423 2.0729 1.5420 C.3 1 UNK 0.0160 54 C39 -7.6330 3.5616 1.4353 C.3 1 UNK 0.0375 55 N7 -8.1953 4.5058 2.2075 N.4 1 UNK -0.3481 56 C40 -6.7548 4.1789 0.5471 C.3 1 UNK 0.0485 57 C41 -7.7321 5.7160 1.8443 C.3 1 UNK 0.0935 58 N8 -6.8625 5.4900 0.8387 N.3 1 UNK -0.2440 59 N9 -10.3285 2.3778 1.0966 N.am 1 UNK -0.3021 60 C42 -10.6968 3.5743 0.5953 C.2 1 UNK 0.2340 61 O7 -11.6876 4.1588 1.0025 O.2 1 UNK -0.2738 62 C43 -9.8534 4.1912 -0.4899 C.3 1 UNK 0.0998 63 C44 -10.2261 5.6683 -0.7480 C.3 1 UNK -0.0177 64 C45 -10.8383 5.7404 -2.1627 C.3 1 UNK 0.0261 65 C46 -10.6844 4.3396 -2.6724 C.2 1 UNK 0.2137 66 N10 -10.1457 3.5332 -1.7462 N.am 1 UNK -0.3040 67 O8 -11.0154 4.0040 -3.7974 O.2 1 UNK -0.2758 68 C47 6.1725 -1.7720 0.5537 C.3 1 UNK -0.0236 69 C48 6.1719 -3.2561 0.1409 C.3 1 UNK -0.0446 70 C49 7.1355 -4.0391 1.0511 C.3 1 UNK -0.0626 71 C50 6.6279 -3.3928 -1.3236 C.3 1 UNK -0.0626 72 N11 6.2205 1.1376 -0.2584 N.am 1 UNK -0.3025 73 C51 6.3273 2.5550 0.0360 C.3 1 UNK 0.0997 74 C52 7.7411 3.0147 -0.1964 C.2 1 UNK 0.2365 75 N12 8.2689 3.9199 0.6555 N.am 1 UNK -0.2884 76 O9 8.3646 2.5536 -1.1391 O.2 1 UNK -0.2735 77 C53 5.3570 3.3522 -0.8579 C.3 1 UNK -0.0231 78 C54 5.3620 4.8432 -0.4701 C.3 1 UNK -0.0201 79 C55 6.2445 5.6245 -1.4605 C.3 1 UNK 0.0646 80 N13 7.3967 6.1678 -0.7662 N.pl3 1 UNK -0.2787 81 C56 7.4972 7.4431 -0.5282 C.cat 1 UNK 0.3410 82 N14 6.5659 8.2723 -0.8984 N.pl3 1 UNK -0.2919 83 N15 8.5106 7.8811 0.0694 N.pl3 1 UNK -0.2919 84 C57 7.4929 4.4293 1.7661 C.3 1 UNK 0.0156 85 C58 8.4325 5.4938 2.3654 C.3 1 UNK -0.0350 86 C59 9.6215 4.4013 0.4634 C.3 1 UNK 0.1023 87 C60 9.7156 5.5338 1.5048 C.3 1 UNK -0.0243 88 O10 10.2707 2.2428 1.1910 O.2 1 UNK -0.2738 89 C61 12.9584 2.7053 0.9245 C.3 1 UNK 0.0879 90 C62 10.6338 3.3404 0.7982 C.2 1 UNK 0.2340 91 N16 11.9265 3.6838 0.6331 N.am 1 UNK -0.3052 92 C63 13.0734 1.7418 -0.2207 C.2 1 UNK 0.2277 93 N17 12.3608 0.6045 -0.1374 N.am 1 UNK -0.3280 94 O11 13.7927 2.0066 -1.1696 O.2 1 UNK -0.2743 95 O12 -5.1953 -5.0668 -0.9468 O.3 1 UNK -0.3927 96 H 0.9098 -3.1319 -2.2642 H 1 UNK 0.0624 97 H1 -2.9713 -6.0615 -1.5156 H 1 UNK 0.0638 98 H2 -0.9373 -3.2004 -3.8665 H 1 UNK 0.0618 99 H3 -2.8479 -4.6258 -3.4902 H 1 UNK 0.0618 100 H4 0.6002 -5.9370 1.8998 H 1 UNK 0.0810 101 H5 -1.5775 -6.6263 0.8215 H 1 UNK 0.1653 102 H6 2.6278 -3.8240 -0.5778 H 1 UNK 0.0337 103 H7 2.7384 -4.5416 1.0227 H 1 UNK 0.0337 104 H8 5.3681 -1.0539 -1.2816 H 1 UNK 0.0594 105 H9 3.3036 -1.8301 -0.9935 H 1 UNK 0.1495 106 H10 1.5087 -2.6893 1.9937 H 1 UNK 0.0598 107 H11 1.2881 -1.1877 -0.4850 H 1 UNK 0.1495 108 H12 -1.6060 -0.2720 0.1211 H 1 UNK 0.0598 109 H13 -1.3322 -0.4365 -2.4604 H 1 UNK 0.0336 110 H14 0.0379 -1.4517 -2.0906 H 1 UNK 0.0336 111 H15 -2.3872 -2.5575 -1.5677 H 1 UNK 0.1495 112 H16 -1.3798 1.6934 -0.6728 H 1 UNK 0.0621 113 H17 2.0595 -0.2571 -2.1141 H 1 UNK 0.0621 114 H18 -0.0500 3.6600 -0.1576 H 1 UNK 0.0654 115 H19 3.3822 1.7243 -1.6343 H 1 UNK 0.0654 116 H20 2.1170 4.7140 -0.1736 H 1 UNK 0.2921 117 H21 -4.7848 -2.6832 -1.5469 H 1 UNK 0.0618 118 H22 -5.9432 -1.7603 0.9388 H 1 UNK 0.1496 119 H23 -4.7440 -4.3609 0.9258 H 1 UNK 0.0580 120 H24 -3.4001 -4.4255 -0.1888 H 1 UNK 0.0580 121 H25 -9.1854 -2.1523 -0.5722 H 1 UNK 0.0598 122 H26 -9.3289 -1.9909 1.9614 H 1 UNK 0.0337 123 H27 -7.6752 -2.5353 2.0016 H 1 UNK 0.0337 124 H28 -11.1928 -3.7865 0.8854 H 1 UNK 0.0810 125 H29 -11.1245 -6.3033 0.6818 H 1 UNK 0.1653 126 H30 -5.3861 -6.7432 1.6861 H 1 UNK 0.0618 127 H31 -6.8213 -8.6282 1.2310 H 1 UNK 0.0618 128 H32 -6.2813 -4.4667 1.7273 H 1 UNK 0.0624 129 H33 -9.2147 -8.3178 0.8432 H 1 UNK 0.0638 130 H34 -7.3828 -0.0248 -0.0593 H 1 UNK 0.1495 131 H35 -8.9112 2.0912 -0.3764 H 1 UNK 0.0598 132 H36 -7.0816 1.5069 1.2526 H 1 UNK 0.0351 133 H37 -8.2013 1.8311 2.5516 H 1 UNK 0.0351 134 H38 -8.8455 4.3385 2.9276 H 1 UNK 0.1665 135 H39 -6.1592 3.7345 -0.1690 H 1 UNK 0.0848 136 H40 -7.9893 6.6288 2.2514 H 1 UNK 0.1027 137 H41 -10.8757 1.9432 1.7901 H 1 UNK 0.1495 138 H42 -8.8363 4.0978 -0.1711 H 1 UNK 0.0595 139 H43 -9.3515 6.2824 -0.6947 H 1 UNK 0.0292 140 H44 -10.9204 6.0201 -0.0138 H 1 UNK 0.0292 141 H45 -10.3034 6.4337 -2.7777 H 1 UNK 0.0359 142 H46 -11.8533 6.0792 -2.1646 H 1 UNK 0.0359 143 H47 -9.9650 2.5787 -1.9062 H 1 UNK 0.1494 144 H48 5.9551 -1.6960 1.5986 H 1 UNK 0.0290 145 H49 7.1358 -1.3537 0.3488 H 1 UNK 0.0290 146 H50 5.1816 -3.6491 0.2395 H 1 UNK 0.0296 147 H51 8.1240 -3.6425 0.9490 H 1 UNK 0.0232 148 H52 7.1342 -5.0710 0.7681 H 1 UNK 0.0232 149 H53 6.8180 -3.9480 2.0688 H 1 UNK 0.0232 150 H54 7.6182 -3.0009 -1.4269 H 1 UNK 0.0232 151 H55 5.9605 -2.8471 -1.9574 H 1 UNK 0.0232 152 H56 6.6219 -4.4254 -1.6041 H 1 UNK 0.0232 153 H57 6.9459 0.6747 -0.7367 H 1 UNK 0.1495 154 H58 6.0687 2.7231 1.0606 H 1 UNK 0.0594 155 H59 4.3680 2.9614 -0.7391 H 1 UNK 0.0289 156 H60 5.6720 3.2599 -1.8763 H 1 UNK 0.0289 157 H61 5.7523 4.9535 0.5201 H 1 UNK 0.0296 158 H62 4.3630 5.2250 -0.5025 H 1 UNK 0.0296 159 H63 5.6769 6.4247 -1.8877 H 1 UNK 0.0655 160 H64 6.5763 4.9653 -2.2353 H 1 UNK 0.0655 161 H65 8.1140 5.5619 -0.4704 H 1 UNK 0.2578 162 H66 5.7675 7.9383 -1.3676 H 1 UNK 0.2545 163 H67 6.6594 9.2339 -0.7094 H 1 UNK 0.2545 164 H68 9.2208 7.2613 0.3535 H 1 UNK 0.2545 165 H69 8.5952 8.8444 0.2540 H 1 UNK 0.2545 166 H70 7.2798 3.6574 2.4758 H 1 UNK 0.0465 167 H71 6.5374 4.8155 1.4786 H 1 UNK 0.0465 168 H72 8.6791 5.2347 3.3738 H 1 UNK 0.0281 169 H73 7.9561 6.4519 2.3688 H 1 UNK 0.0281 170 H74 9.8170 4.6979 -0.5459 H 1 UNK 0.0597 171 H75 10.5747 5.3868 2.1255 H 1 UNK 0.0288 172 H76 9.8089 6.4819 1.0177 H 1 UNK 0.0288 173 H77 13.8940 3.2050 1.0653 H 1 UNK 0.0558 174 H78 12.7014 2.1710 1.8152 H 1 UNK 0.0558 175 H79 12.1675 4.5853 0.3194 H 1 UNK 0.1492 176 H80 11.7938 0.4354 0.6494 H 1 UNK 0.1450 177 H81 12.4061 -0.0591 -0.8633 H 1 UNK 0.1450 178 H82 -6.1403 -4.8676 -0.8563 H 1 UNK 0.2095 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 7 1 1 8 10 7 1 9 7 8 1 10 9 2 1 11 8 9 1 12 72 11 am 13 11 12 1 14 12 68 1 15 11 13 2 16 12 14 1 17 14 16 am 18 16 15 2 19 17 10 1 20 16 17 1 21 17 18 1 22 18 19 am 23 19 21 2 24 19 20 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 31 am 29 24 25 1 30 24 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 29 1 35 29 30 1 36 31 35 2 37 31 32 1 38 32 33 1 39 32 34 1 40 33 36 am 41 34 95 1 42 36 40 2 43 36 37 1 44 37 38 1 45 37 49 1 46 38 39 1 47 39 41 1 48 41 42 1 49 39 43 1 50 43 47 1 51 44 42 1 52 43 44 1 53 44 48 1 54 45 46 1 55 47 45 1 56 48 46 1 57 49 50 am 58 50 52 2 59 50 51 1 60 51 53 1 61 53 54 1 62 54 55 1 63 54 56 1 64 55 57 1 65 56 58 1 66 58 57 1 67 51 59 1 68 59 60 am 69 60 61 2 70 60 62 1 71 62 63 1 72 63 64 1 73 65 64 1 74 65 67 2 75 62 66 1 76 66 65 am 77 68 69 1 78 69 70 1 79 69 71 1 80 73 72 1 81 74 73 1 82 73 77 1 83 75 74 am 84 74 76 2 85 75 84 1 86 77 78 1 87 78 79 1 88 79 80 1 89 80 81 1 90 81 82 1 91 81 83 2 92 85 84 1 93 86 75 1 94 90 86 1 95 87 85 1 96 86 87 1 97 89 92 1 98 90 88 2 99 91 89 1 100 91 90 am 101 92 93 am 102 92 94 2 103 3 96 1 104 4 97 1 105 5 98 1 106 6 99 1 107 8 100 1 108 9 101 1 109 10 102 1 110 10 103 1 111 12 104 1 112 14 105 1 113 17 106 1 114 18 107 1 115 20 108 1 116 22 109 1 117 22 110 1 118 23 111 1 119 25 112 1 120 26 113 1 121 27 114 1 122 28 115 1 123 30 116 1 124 32 117 1 125 33 118 1 126 34 119 1 127 34 120 1 128 37 121 1 129 38 122 1 130 38 123 1 131 41 124 1 132 42 125 1 133 45 126 1 134 46 127 1 135 47 128 1 136 48 129 1 137 49 130 1 138 51 131 1 139 53 132 1 140 53 133 1 141 55 134 1 142 56 135 1 143 57 136 1 144 59 137 1 145 62 138 1 146 63 139 1 147 63 140 1 148 64 141 1 149 64 142 1 150 66 143 1 151 68 144 1 152 68 145 1 153 69 146 1 154 70 147 1 155 70 148 1 156 70 149 1 157 71 150 1 158 71 151 1 159 71 152 1 160 72 153 1 161 73 154 1 162 77 155 1 163 77 156 1 164 78 157 1 165 78 158 1 166 79 159 1 167 79 160 1 168 80 161 1 169 82 162 1 170 82 163 1 171 83 164 1 172 83 165 1 173 84 166 1 174 84 167 1 175 85 168 1 176 85 169 1 177 86 170 1 178 87 171 1 179 87 172 1 180 89 173 1 181 89 174 1 182 91 175 1 183 93 176 1 184 93 177 1 185 95 178 1 @MOLECULE FDBD01508 93 94 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2362 4.7509 2.0093 O.3 1 UNK -0.3581 2 O1 -0.7624 2.8133 0.3225 O.2 1 UNK -0.2737 3 O2 -2.3399 0.0865 1.6030 O.2 1 UNK -0.2688 4 O3 1.5045 -0.4601 -2.5933 O.2 1 UNK -0.2737 5 O4 2.8693 3.2419 0.9364 O.2 1 UNK -0.2756 6 O5 5.2194 -3.7400 -1.5701 O.3 1 UNK -0.3927 7 O6 2.7231 -2.8762 0.8612 O.2 1 UNK -0.2737 8 O7 -0.0771 -1.4144 0.2755 O.2 1 UNK -0.2733 9 O8 -0.8384 -5.4144 1.0261 O.3 1 UNK -0.3927 10 O9 -6.9990 -3.0143 0.5351 O.2 1 UNK -0.2527 11 N -4.9296 2.1014 -0.0841 N.pl3 1 UNK -0.2334 12 N1 -2.7572 0.3349 -0.6854 N.am 1 UNK -0.2962 13 N2 -0.3816 1.8045 -1.7319 N.am 1 UNK -0.3114 14 N3 -5.9489 4.2228 0.3305 N.2 1 UNK -0.0847 15 N4 3.2665 2.0403 -1.0121 N.am 1 UNK -0.3025 16 N5 -7.2028 2.3379 -0.2379 N.pl3 1 UNK -0.2517 17 N6 3.2096 -0.7192 -1.0439 N.am 1 UNK -0.3005 18 N7 7.4085 3.0755 -0.3588 N.4 1 UNK 0.2211 19 N8 -1.9927 -2.7349 0.1023 N.am 1 UNK -0.2788 20 N9 1.3882 -3.3003 -1.0005 N.am 1 UNK -0.3005 21 N10 8.1080 -1.1538 2.8333 N.4 1 UNK 0.2185 22 N11 -4.7148 -3.4075 0.2753 N.am 1 UNK -0.2743 23 N12 -6.2240 -5.1441 0.1715 N.am 1 UNK -0.3131 24 C -3.5639 2.5481 0.1074 C.3 1 UNK 0.1013 25 C1 -2.6301 1.7804 -0.8185 C.3 1 UNK 0.1316 26 C2 -3.5195 4.0531 -0.1752 C.3 1 UNK 0.0433 27 C3 -4.6117 4.7661 0.6311 C.3 1 UNK 0.2145 28 C4 -1.1686 2.1855 -0.6532 C.2 1 UNK 0.2367 29 C5 -6.0072 2.9585 0.0288 C.cat 1 UNK 0.3651 30 C6 1.9859 1.3819 -1.0955 C.3 1 UNK 0.1149 31 C7 0.9992 2.2349 -1.8896 C.3 1 UNK 0.0386 32 C8 6.1145 2.4317 -0.1131 C.3 1 UNK -0.0158 33 C9 -2.6528 -0.3633 0.5062 C.2 1 UNK 0.2601 34 C10 5.0036 3.4935 -0.1824 C.3 1 UNK 0.0668 35 C11 2.2213 0.0012 -1.7067 C.2 1 UNK 0.2355 36 C12 6.1346 1.7316 1.2613 C.3 1 UNK -0.0045 37 C13 3.6051 2.9237 0.0059 C.2 1 UNK 0.2190 38 C14 3.4781 -2.1283 -1.3033 C.3 1 UNK 0.1226 39 C15 7.1740 0.6109 1.4135 C.3 1 UNK -0.0076 40 C16 -2.9753 -1.8024 0.3378 C.2 1 UNK 0.1100 41 C17 0.1604 -3.7419 -0.3499 C.3 1 UNK 0.1229 42 C18 2.5286 -2.8443 -0.3520 C.2 1 UNK 0.2363 43 C19 7.1007 -0.1005 2.7643 C.3 1 UNK -0.0352 44 C20 4.9280 -2.4734 -1.0050 C.3 1 UNK 0.0711 45 C21 -0.6256 -2.4878 0.0349 C.2 1 UNK 0.2399 46 C22 -4.2715 -2.1314 0.4104 C.2 1 UNK 0.0240 47 C23 0.3551 -4.6779 0.8337 C.3 1 UNK 0.0711 48 C24 -6.0557 -3.7808 0.3450 C.2 1 UNK 0.3009 49 H -4.9174 5.1987 2.5350 H 1 UNK 0.2134 50 H1 6.1432 -3.9714 -1.3860 H 1 UNK 0.2095 51 H2 -0.7290 -6.0165 1.7787 H 1 UNK 0.2095 52 H3 -5.0947 1.1556 -0.3019 H 1 UNK 0.2447 53 H4 -2.9302 -0.1843 -1.5038 H 1 UNK 0.1499 54 H5 -0.7744 1.2186 -2.4187 H 1 UNK 0.1488 55 H6 3.9342 1.8546 -1.7114 H 1 UNK 0.1495 56 H7 -7.2205 1.3798 -0.4638 H 1 UNK 0.2412 57 H8 -8.0423 2.8510 -0.2032 H 1 UNK 0.2412 58 H9 3.7537 -0.2552 -0.3673 H 1 UNK 0.1496 59 H10 7.3913 3.5372 -1.2682 H 1 UNK 0.1997 60 H11 8.1461 2.3710 -0.3490 H 1 UNK 0.1997 61 H12 7.5884 3.7662 0.3698 H 1 UNK 0.1997 62 H13 -2.2844 -3.6656 -0.0313 H 1 UNK 0.1550 63 H14 1.4108 -3.3277 -1.9844 H 1 UNK 0.1496 64 H15 8.0498 -1.6211 3.7381 H 1 UNK 0.1994 65 H16 9.0357 -0.7450 2.7208 H 1 UNK 0.1994 66 H17 7.9427 -1.8316 2.0892 H 1 UNK 0.1994 67 H18 -4.0470 -4.1136 0.1182 H 1 UNK 0.1559 68 H19 -7.1267 -5.5361 0.1989 H 1 UNK 0.1465 69 H20 -5.4410 -5.7215 0.0207 H 1 UNK 0.1465 70 H21 -3.2387 2.3637 1.1100 H 1 UNK 0.0694 71 H22 -2.9445 2.0518 -1.8046 H 1 UNK 0.0628 72 H23 -3.6806 4.2233 -1.2192 H 1 UNK 0.0357 73 H24 -2.5625 4.4377 0.1096 H 1 UNK 0.0357 74 H25 -4.6946 5.7938 0.3449 H 1 UNK 0.1046 75 H26 1.5426 1.2569 -0.1297 H 1 UNK 0.0610 76 H27 1.0803 3.2485 -1.5567 H 1 UNK 0.0485 77 H28 1.2495 2.1325 -2.9249 H 1 UNK 0.0485 78 H29 5.9237 1.6888 -0.8591 H 1 UNK 0.0854 79 H30 5.0492 3.9691 -1.1398 H 1 UNK 0.0414 80 H31 5.1741 4.1796 0.6208 H 1 UNK 0.0414 81 H32 5.1662 1.3093 1.4311 H 1 UNK 0.0322 82 H33 6.4055 2.4841 1.9721 H 1 UNK 0.0322 83 H34 3.3284 -2.4042 -2.3262 H 1 UNK 0.0618 84 H35 8.1501 1.0357 1.3057 H 1 UNK 0.0319 85 H36 6.9669 -0.1188 0.6588 H 1 UNK 0.0319 86 H37 -0.3832 -4.3470 -1.0451 H 1 UNK 0.0618 87 H38 7.2756 0.6078 3.5470 H 1 UNK 0.0813 88 H39 6.1303 -0.5369 2.8773 H 1 UNK 0.0813 89 H40 5.5699 -1.7320 -1.4329 H 1 UNK 0.0580 90 H41 5.0858 -2.5013 0.0529 H 1 UNK 0.0580 91 H42 -4.9627 -1.3832 0.5761 H 1 UNK 0.0803 92 H43 1.1646 -5.3485 0.6340 H 1 UNK 0.0580 93 H44 0.5829 -4.1132 1.7136 H 1 UNK 0.0580 @BOND 1 1 27 1 2 2 28 2 3 3 33 2 4 4 35 2 5 5 37 2 6 6 44 1 7 7 42 2 8 8 45 2 9 9 47 1 10 10 48 2 11 11 24 1 12 11 29 1 13 12 25 1 14 12 33 am 15 13 28 am 16 13 31 1 17 14 27 1 18 14 29 2 19 15 30 1 20 15 37 am 21 16 29 1 22 17 35 am 23 17 38 1 24 18 32 1 25 19 40 1 26 19 45 am 27 20 41 1 28 20 42 am 29 21 43 1 30 22 46 1 31 22 48 am 32 23 48 am 33 24 25 1 34 24 26 1 35 25 28 1 36 26 27 1 37 30 31 1 38 30 35 1 39 32 34 1 40 32 36 1 41 33 40 1 42 34 37 1 43 36 39 1 44 38 42 1 45 38 44 1 46 39 43 1 47 40 46 2 48 41 45 1 49 41 47 1 50 1 49 1 51 6 50 1 52 9 51 1 53 11 52 1 54 12 53 1 55 13 54 1 56 15 55 1 57 16 56 1 58 16 57 1 59 17 58 1 60 18 59 1 61 18 60 1 62 18 61 1 63 19 62 1 64 20 63 1 65 21 64 1 66 21 65 1 67 21 66 1 68 22 67 1 69 23 68 1 70 23 69 1 71 24 70 1 72 25 71 1 73 26 72 1 74 26 73 1 75 27 74 1 76 30 75 1 77 31 76 1 78 31 77 1 79 32 78 1 80 34 79 1 81 34 80 1 82 36 81 1 83 36 82 1 84 38 83 1 85 39 84 1 86 39 85 1 87 41 86 1 88 43 87 1 89 43 88 1 90 44 89 1 91 44 90 1 92 46 91 1 93 47 92 1 94 47 93 1 @MOLECULE FDBD01509 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4911 -1.9927 -0.5234 O.3 1 UNK -0.4914 2 O1 -6.4824 -0.2129 0.2469 O.3 1 UNK -0.4915 3 O2 1.5147 2.4305 -0.1190 O.2 1 UNK -0.2705 4 O3 4.7706 -3.0349 -0.4478 O.co2 1 UNK -0.5446 5 O4 2.8959 -2.4162 0.6787 O.co2 1 UNK -0.5446 6 N 2.2725 0.2121 0.0131 N.am 1 UNK -0.2814 7 C -2.5260 1.0329 0.0648 C.ar 1 UNK -0.0212 8 C1 3.6814 0.3554 -0.0199 C.ar 1 UNK 0.0425 9 C2 -4.1825 -0.7054 -0.2020 C.ar 1 UNK 0.1620 10 C3 -2.8546 -0.2828 -0.2618 C.ar 1 UNK -0.0092 11 C4 -5.1819 0.1878 0.1843 C.ar 1 UNK 0.1615 12 C5 -3.5255 1.9261 0.4510 C.ar 1 UNK -0.0509 13 C6 4.5000 -0.7606 0.0383 C.ar 1 UNK 0.0185 14 C7 -4.8534 1.5036 0.5107 C.ar 1 UNK -0.0157 15 C8 -1.1414 1.4737 0.0024 C.2 1 UNK -0.0496 16 C9 4.2104 1.6332 -0.1114 C.ar 1 UNK -0.0398 17 C10 -0.0619 0.6596 0.0234 C.2 1 UNK 0.0010 18 C11 5.8846 -0.5952 0.0044 C.ar 1 UNK -0.0511 19 C12 1.3217 1.2233 -0.0363 C.2 1 UNK 0.2411 20 C13 5.5951 1.7987 -0.1455 C.ar 1 UNK -0.0600 21 C14 6.4321 0.6845 -0.0876 C.ar 1 UNK -0.0610 22 C15 3.9610 -2.1114 0.1363 C.2 1 UNK 0.0734 23 C16 -4.4747 -2.9470 0.5363 C.3 1 UNK 0.0790 24 C17 -7.2648 -0.0622 -0.9361 C.3 1 UNK 0.0790 25 H 1.9285 -0.7080 0.0784 H 1 UNK 0.1551 26 H1 -2.1152 -0.9435 -0.5477 H 1 UNK 0.0661 27 H2 -3.2824 2.8995 0.6925 H 1 UNK 0.0625 28 H3 -5.5928 2.1644 0.7963 H 1 UNK 0.0655 29 H4 -0.9690 2.4891 -0.0632 H 1 UNK 0.0625 30 H5 3.5862 2.4539 -0.1539 H 1 UNK 0.0636 31 H6 -0.1945 -0.3622 0.0813 H 1 UNK 0.0670 32 H7 6.5040 -1.4196 0.0474 H 1 UNK 0.0625 33 H8 6.0002 2.7454 -0.2136 H 1 UNK 0.0618 34 H9 7.4565 0.8068 -0.1128 H 1 UNK 0.0618 35 H10 -4.7331 -3.9115 0.1517 H 1 UNK 0.0660 36 H11 -5.1829 -2.6603 1.2854 H 1 UNK 0.0660 37 H12 -3.4959 -2.9852 0.9668 H 1 UNK 0.0660 38 H13 -8.2593 -0.4120 -0.7530 H 1 UNK 0.0660 39 H14 -6.8265 -0.6321 -1.7286 H 1 UNK 0.0660 40 H15 -7.2956 0.9706 -1.2142 H 1 UNK 0.0660 @BOND 1 1 9 1 2 1 23 1 3 2 11 1 4 2 24 1 5 3 19 2 6 4 22 ar 7 5 22 ar 8 6 8 1 9 6 19 am 10 7 10 ar 11 7 12 ar 12 7 15 1 13 8 13 ar 14 8 16 ar 15 9 10 ar 16 9 11 ar 17 11 14 ar 18 12 14 ar 19 13 18 ar 20 13 22 1 21 15 17 2 22 16 20 ar 23 17 19 1 24 18 21 ar 25 20 21 ar 26 6 25 1 27 10 26 1 28 12 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 20 33 1 35 21 34 1 36 23 35 1 37 23 36 1 38 23 37 1 39 24 38 1 40 24 39 1 41 24 40 1 @MOLECULE FDBD01510 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.7238 -1.3807 0.4065 S.O2 1 UNK 0.0744 2 O 4.3055 -2.0292 -0.3569 O.2 1 UNK -0.3587 3 O1 -4.0243 -2.0609 1.6514 O.2 1 UNK -0.1499 4 O2 -4.2784 -1.8566 -0.8460 O.2 1 UNK -0.1499 5 O3 -4.1079 0.8996 -1.6885 O.2 1 UNK -0.2743 6 N -4.0637 0.2867 0.5775 N.am 1 UNK -0.1855 7 N1 4.4040 -0.6474 -0.2491 N.ar 1 UNK -0.0774 8 C 2.2248 -1.2791 -0.1101 C.ar 1 UNK 0.0516 9 C1 0.7944 -1.3044 0.0140 C.ar 1 UNK -0.0123 10 C2 -1.9633 -1.3511 0.2537 C.ar 1 UNK 0.1086 11 C3 3.1462 -0.2216 -0.1023 C.ar 1 UNK 0.1213 12 C4 3.0005 -2.3935 -0.2726 C.ar 1 UNK 0.1425 13 C5 -0.0062 -1.2155 -1.1247 C.ar 1 UNK -0.0520 14 C6 0.2053 -1.4170 1.2734 C.ar 1 UNK -0.0520 15 C7 -1.3957 -1.2384 -1.0037 C.ar 1 UNK -0.0345 16 C8 -1.1841 -1.4413 1.3942 C.ar 1 UNK -0.0345 17 C9 2.8696 1.1844 0.0407 C.ar 1 UNK 0.0043 18 C10 2.7250 -3.8344 -0.3697 C.3 1 UNK -0.0031 19 C11 2.8422 1.7604 1.3086 C.ar 1 UNK -0.0524 20 C12 2.6301 1.9626 -1.0893 C.ar 1 UNK -0.0524 21 C13 -4.1894 1.2146 -0.5060 C.2 1 UNK 0.2317 22 C14 -4.4042 2.6423 -0.0648 C.3 1 UNK 0.0226 23 C15 2.5735 3.1222 1.4474 C.ar 1 UNK -0.0611 24 C16 2.3629 3.3247 -0.9507 C.ar 1 UNK -0.0611 25 C17 2.3343 3.9046 0.3177 C.ar 1 UNK -0.0617 26 C18 -3.0776 3.3690 0.0493 C.3 1 UNK -0.0569 27 H -4.1820 0.6353 1.4906 H 1 UNK 0.1765 28 H1 0.4294 -1.1328 -2.0566 H 1 UNK 0.0624 29 H2 0.7976 -1.4823 2.1160 H 1 UNK 0.0624 30 H3 -1.9937 -1.1721 -1.8422 H 1 UNK 0.0637 31 H4 -1.6260 -1.5255 2.3230 H 1 UNK 0.0637 32 H5 3.6451 -4.3657 -0.4958 H 1 UNK 0.0309 33 H6 2.0880 -4.0200 -1.2092 H 1 UNK 0.0309 34 H7 2.2413 -4.1662 0.5252 H 1 UNK 0.0309 35 H8 3.0203 1.1808 2.1437 H 1 UNK 0.0624 36 H9 2.6503 1.5324 -2.0272 H 1 UNK 0.0624 37 H10 -4.8911 2.6468 0.8880 H 1 UNK 0.0356 38 H11 -5.0105 3.1414 -0.7916 H 1 UNK 0.0356 39 H12 2.5517 3.5508 2.3859 H 1 UNK 0.0618 40 H13 2.1864 3.9035 -1.7867 H 1 UNK 0.0618 41 H14 2.1362 4.9122 0.4202 H 1 UNK 0.0618 42 H15 -2.4630 2.8776 0.7743 H 1 UNK 0.0234 43 H16 -3.2498 4.3801 0.3542 H 1 UNK 0.0234 44 H17 -2.5842 3.3619 -0.9001 H 1 UNK 0.0234 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 10 1 5 2 7 ar 6 2 12 ar 7 5 21 2 8 6 21 am 9 7 11 ar 10 8 9 1 11 8 11 ar 12 8 12 ar 13 9 13 ar 14 9 14 ar 15 10 15 ar 16 10 16 ar 17 11 17 1 18 12 18 1 19 13 15 ar 20 14 16 ar 21 17 19 ar 22 17 20 ar 23 19 23 ar 24 20 24 ar 25 21 22 1 26 22 26 1 27 23 25 ar 28 24 25 ar 29 6 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 24 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE FDBD01511 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.9929 2.6476 1.0550 Cl 1 UNK -0.0797 2 Cl1 4.9959 -1.2993 1.2086 Cl 1 UNK -0.0834 3 Cl2 -4.9750 -1.7896 0.3951 Cl 1 UNK -0.0835 4 O -0.0044 1.1637 -0.6411 O.3 1 UNK -0.4509 5 O1 1.9872 0.5101 -2.4666 O.3 1 UNK -0.5032 6 C 1.1584 0.5912 -0.2218 C.ar 1 UNK 0.1697 7 C1 -1.1835 0.4855 -0.3842 C.ar 1 UNK 0.1469 8 C2 2.1581 0.2636 -1.1379 C.ar 1 UNK 0.1605 9 C3 1.3454 0.3342 1.1363 C.ar 1 UNK -0.0143 10 C4 -2.1753 1.0681 0.3860 C.ar 1 UNK 0.0845 11 C5 -1.3345 -0.7824 -0.9203 C.ar 1 UNK -0.0165 12 C6 3.3449 -0.3210 -0.6957 C.ar 1 UNK 0.0018 13 C7 2.5321 -0.2503 1.5784 C.ar 1 UNK -0.0397 14 C8 -3.3536 0.3617 0.6281 C.ar 1 UNK -0.0215 15 C9 -2.5127 -1.4885 -0.6782 C.ar 1 UNK -0.0398 16 C10 3.5320 -0.5780 0.6625 C.ar 1 UNK 0.0447 17 C11 -3.5223 -0.9166 0.0959 C.ar 1 UNK 0.0426 18 H 1.1930 0.9025 -2.7719 H 1 UNK 0.2923 19 H1 0.6058 0.5765 1.8140 H 1 UNK 0.0656 20 H2 -0.5839 -1.2000 -1.4924 H 1 UNK 0.0655 21 H3 4.0845 -0.5634 -1.3734 H 1 UNK 0.0670 22 H4 2.6705 -0.4404 2.5833 H 1 UNK 0.0633 23 H5 -4.1005 0.7848 1.2009 H 1 UNK 0.0648 24 H6 -2.6375 -2.4343 -1.0719 H 1 UNK 0.0633 @BOND 1 1 10 1 2 2 16 1 3 3 17 1 4 4 6 1 5 4 7 1 6 5 8 1 7 6 8 ar 8 6 9 ar 9 7 10 ar 10 7 11 ar 11 8 12 ar 12 9 13 ar 13 10 14 ar 14 11 15 ar 15 12 16 ar 16 13 16 ar 17 14 17 ar 18 15 17 ar 19 5 18 1 20 9 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 25 15 24 1 @MOLECULE FDBD01512 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -4.1229 0.9035 -1.2454 Cl 1 UNK -0.0945 2 Cl1 -3.8505 -0.0462 1.4978 Cl 1 UNK -0.0945 3 O 4.6339 0.6291 0.0127 O.3 1 UNK -0.5068 4 O1 -1.5026 1.4843 -0.2752 O.2 1 UNK -0.2723 5 N -0.7462 -0.7166 0.0200 N.am 1 UNK -0.2723 6 C 0.6072 -0.3778 0.0176 C.ar 1 UNK 0.0362 7 C1 1.0139 0.8724 0.4833 C.ar 1 UNK -0.0368 8 C2 1.5536 -1.2896 -0.4503 C.ar 1 UNK -0.0368 9 C3 -1.1907 -2.1352 0.1829 C.3 1 UNK 0.0084 10 C4 -1.7668 0.2859 -0.1342 C.2 1 UNK 0.2523 11 C5 2.3671 1.2110 0.4812 C.ar 1 UNK -0.0184 12 C6 2.9068 -0.9509 -0.4524 C.ar 1 UNK -0.0184 13 C7 3.3135 0.2993 0.0133 C.ar 1 UNK 0.1170 14 C8 -3.2162 -0.1692 -0.1513 C.3 1 UNK 0.1835 15 H 4.9072 1.4690 0.3256 H 1 UNK 0.2921 16 H1 0.3137 1.5469 0.8294 H 1 UNK 0.0637 17 H2 1.2526 -2.2147 -0.7949 H 1 UNK 0.0637 18 H3 -0.3339 -2.7678 0.2864 H 1 UNK 0.0433 19 H4 -1.7527 -2.4339 -0.6772 H 1 UNK 0.0433 20 H5 -1.8035 -2.2189 1.0561 H 1 UNK 0.0433 21 H6 2.6681 2.1360 0.8258 H 1 UNK 0.0655 22 H7 3.6070 -1.6254 -0.7985 H 1 UNK 0.0655 23 H8 -3.3063 -1.1794 -0.4922 H 1 UNK 0.0732 @BOND 1 1 14 1 2 2 14 1 3 3 13 1 4 4 10 2 5 5 6 1 6 5 9 1 7 5 10 am 8 6 7 ar 9 6 8 ar 10 7 11 ar 11 8 12 ar 12 10 14 1 13 11 13 ar 14 12 13 ar 15 3 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 11 21 1 22 12 22 1 23 14 23 1 @MOLECULE FDBD01513 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.1475 0.8258 1.0526 S.3 1 UNK -0.1275 2 O -2.1882 -2.4319 -1.7252 O.2 1 UNK -0.2734 3 O1 -5.4114 1.0008 -1.0193 O.co2 1 UNK -0.5478 4 O2 -5.3415 -1.0572 -0.0414 O.co2 1 UNK -0.5478 5 O3 1.5785 -1.4267 1.8700 O.2 1 UNK -0.2754 6 N -2.6914 -1.0315 0.1068 N.am 1 UNK -0.2761 7 N1 0.4398 -1.5115 -0.1490 N.am 1 UNK -0.3015 8 N2 4.8894 -1.7681 -0.2221 N.2 1 UNK -0.3490 9 N3 5.7598 -2.0666 -0.8961 N.2 1 UNK -0.5113 10 C -1.6856 -0.9195 1.1673 C.3 1 UNK 0.1003 11 C1 -2.8389 1.3496 0.4742 C.3 1 UNK 0.0366 12 C2 -3.2995 0.1753 -0.4159 C.3 1 UNK 0.0807 13 C3 -0.8519 -1.9520 0.3964 C.3 1 UNK 0.1277 14 C4 -2.0005 -1.9479 -0.6320 C.2 1 UNK 0.2401 15 C5 -3.7096 1.5877 1.7154 C.3 1 UNK -0.0486 16 C6 -2.7103 2.6434 -0.3318 C.3 1 UNK -0.0486 17 C7 -4.7765 -0.0559 -0.4556 C.2 1 UNK 0.0635 18 C8 1.5622 -1.2831 0.6488 C.2 1 UNK 0.2180 19 C9 2.7841 -0.8518 -0.1473 C.3 1 UNK 0.0491 20 C10 2.8702 0.6544 -0.2375 C.ar 1 UNK -0.0386 21 C11 2.2549 1.3062 -1.2935 C.ar 1 UNK -0.0581 22 C12 3.5622 1.3533 0.7377 C.ar 1 UNK -0.0581 23 C13 2.3340 2.6963 -1.3769 C.ar 1 UNK -0.0615 24 C14 3.6412 2.7435 0.6544 C.ar 1 UNK -0.0615 25 C15 3.0271 3.4149 -0.4029 C.ar 1 UNK -0.0617 26 H 0.5169 -1.3713 -1.1204 H 1 UNK 0.1495 27 H1 4.9082 -1.9951 0.7357 H 1 UNK 0.4302 28 H2 4.1194 -1.2835 -0.5981 H 1 UNK 0.4302 29 H3 -1.8087 -1.0862 2.2170 H 1 UNK 0.0640 30 H4 -3.0041 0.4239 -1.4138 H 1 UNK 0.0576 31 H5 -0.4825 -2.8321 0.8800 H 1 UNK 0.0622 32 H6 -3.7935 0.6778 2.2721 H 1 UNK 0.0244 33 H7 -4.6833 1.9109 1.4114 H 1 UNK 0.0244 34 H8 -3.2591 2.3404 2.3281 H 1 UNK 0.0244 35 H9 -2.1020 2.4673 -1.1943 H 1 UNK 0.0244 36 H10 -2.2574 3.3987 0.2759 H 1 UNK 0.0244 37 H11 -3.6815 2.9692 -0.6408 H 1 UNK 0.0244 38 H12 2.7190 -1.2580 -1.1351 H 1 UNK 0.0407 39 H13 3.6594 -1.2133 0.3507 H 1 UNK 0.0407 40 H14 1.7434 0.7690 -2.0110 H 1 UNK 0.0620 41 H15 4.0145 0.8510 1.5175 H 1 UNK 0.0620 42 H16 1.8798 3.1930 -2.1592 H 1 UNK 0.0618 43 H17 4.1540 3.2753 1.3750 H 1 UNK 0.0618 44 H18 3.0856 4.4434 -0.4645 H 1 UNK 0.0618 @BOND 1 1 10 1 2 1 11 1 3 2 14 2 4 3 17 ar 5 4 17 ar 6 5 18 2 7 6 10 1 8 6 12 1 9 6 14 am 10 7 13 1 11 7 18 am 12 8 9 2 13 10 13 1 14 11 12 1 15 11 15 1 16 11 16 1 17 12 17 1 18 13 14 1 19 18 19 1 20 19 20 1 21 20 21 ar 22 20 22 ar 23 21 23 ar 24 22 24 ar 25 23 25 ar 26 24 25 ar 27 7 26 1 28 8 27 1 29 8 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 19 38 1 40 19 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 25 44 1 @MOLECULE FDBD01514 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.0037 -2.1540 1.2097 S.3 1 UNK -0.0841 2 O -2.1146 1.5995 -0.0135 O.3 1 UNK -0.3712 3 O1 0.6831 1.5453 0.1691 O.3 1 UNK -0.4475 4 O2 2.4413 2.5953 -0.8185 O.2 1 UNK -0.2255 5 N -5.4244 -0.0071 0.1993 N.4 1 UNK 0.2369 6 N1 2.6371 0.3301 -0.1914 N.am 1 UNK -0.1877 7 N2 4.7419 1.4726 -0.4126 N.ar 1 UNK -0.2384 8 C -6.3818 1.0476 -0.1626 C.3 1 UNK -0.0318 9 C1 -5.8766 -1.3215 -0.2778 C.3 1 UNK -0.0318 10 C2 -7.7638 0.7645 0.4282 C.3 1 UNK -0.0123 11 C3 -7.2421 -1.6820 0.3094 C.3 1 UNK -0.0123 12 C4 -8.2782 -0.6065 0.0041 C.3 1 UNK -0.0434 13 C5 -4.0976 0.3020 -0.3331 C.3 1 UNK -0.0079 14 C6 -3.4024 1.3433 0.5292 C.3 1 UNK 0.0876 15 C7 -1.4102 2.5699 0.7516 C.3 1 UNK 0.0821 16 C8 -0.0390 2.7825 0.1396 C.3 1 UNK 0.1173 17 C9 1.9598 -0.9471 -0.2559 C.ar 1 UNK 0.0596 18 C10 4.0765 0.3480 -0.0266 C.ar 1 UNK 0.1483 19 C11 2.4753 -2.1178 0.3207 C.ar 1 UNK 0.0347 20 C12 4.7800 -0.7226 0.5272 C.ar 1 UNK 0.0535 21 C13 1.9549 1.5658 -0.3525 C.2 1 UNK 0.4129 22 C14 0.7576 -1.0709 -0.9868 C.ar 1 UNK -0.0387 23 C15 1.7728 -3.3343 0.2278 C.ar 1 UNK -0.0462 24 C16 6.1759 -0.6333 0.6405 C.ar 1 UNK -0.0432 25 C17 0.0669 -2.2821 -1.0830 C.ar 1 UNK -0.0599 26 C18 0.5701 -3.4145 -0.4648 C.ar 1 UNK -0.0606 27 C19 6.8477 0.5016 0.2169 C.ar 1 UNK -0.0424 28 C20 6.0865 1.5257 -0.2943 C.ar 1 UNK 0.0298 29 H -5.3678 -0.0447 1.2170 H 1 UNK 0.2034 30 H1 -6.4610 1.0967 -1.2285 H 1 UNK 0.0814 31 H2 -6.0279 1.9771 0.2319 H 1 UNK 0.0814 32 H3 -5.1636 -2.0636 0.0151 H 1 UNK 0.0814 33 H4 -5.9648 -1.2837 -1.3435 H 1 UNK 0.0814 34 H5 -8.4480 1.5137 0.0885 H 1 UNK 0.0317 35 H6 -7.6842 0.7797 1.4951 H 1 UNK 0.0317 36 H7 -7.1490 -1.7850 1.3704 H 1 UNK 0.0317 37 H8 -7.5681 -2.6000 -0.1331 H 1 UNK 0.0317 38 H9 -8.4781 -0.5981 -1.0470 H 1 UNK 0.0269 39 H10 -9.1739 -0.8239 0.5476 H 1 UNK 0.0269 40 H11 -4.1980 0.6807 -1.3288 H 1 UNK 0.0837 41 H12 -3.5101 -0.5923 -0.3338 H 1 UNK 0.0837 42 H13 -3.9763 2.2464 0.5358 H 1 UNK 0.0613 43 H14 -3.3096 0.9824 1.5322 H 1 UNK 0.0613 44 H15 -1.3037 2.2242 1.7586 H 1 UNK 0.0594 45 H16 -1.9524 3.4924 0.7519 H 1 UNK 0.0594 46 H17 -0.1454 3.1115 -0.8730 H 1 UNK 0.0721 47 H18 0.4937 3.5248 0.6964 H 1 UNK 0.0721 48 H19 0.3767 -0.2398 -1.4655 H 1 UNK 0.0637 49 H20 2.1562 -4.1788 0.6804 H 1 UNK 0.0629 50 H21 6.7072 -1.4210 1.0434 H 1 UNK 0.0630 51 H22 -0.8167 -2.3325 -1.6139 H 1 UNK 0.0618 52 H23 0.0576 -4.3087 -0.5177 H 1 UNK 0.0618 53 H24 7.8750 0.5751 0.2823 H 1 UNK 0.0633 54 H25 6.5693 2.3832 -0.6051 H 1 UNK 0.0830 @BOND 1 1 19 1 2 1 20 1 3 2 14 1 4 2 15 1 5 3 16 1 6 3 21 1 7 4 21 2 8 5 8 1 9 5 9 1 10 5 13 1 11 6 17 1 12 6 18 1 13 6 21 am 14 7 18 ar 15 7 28 ar 16 8 10 1 17 9 11 1 18 10 12 1 19 11 12 1 20 13 14 1 21 15 16 1 22 17 19 ar 23 17 22 ar 24 18 20 ar 25 19 23 ar 26 20 24 ar 27 22 25 ar 28 23 26 ar 29 24 27 ar 30 25 26 ar 31 27 28 ar 32 5 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 @MOLECULE FDBD01515 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2433 -2.1843 0.0039 O.3 1 UNK -0.5060 2 O1 2.3944 -0.8112 -0.0106 O.2 1 UNK -0.2703 3 N 2.3552 1.4816 0.0034 N.am 1 UNK -0.3252 4 C 0.2743 0.2144 0.0020 C.ar 1 UNK 0.0778 5 C1 -0.4215 -0.9945 0.0022 C.ar 1 UNK 0.1289 6 C2 -0.4248 1.4214 -0.0002 C.ar 1 UNK -0.0461 7 C3 -1.8164 -0.9964 0.0000 C.ar 1 UNK -0.0194 8 C4 -1.8196 1.4196 -0.0024 C.ar 1 UNK -0.0608 9 C5 -2.5154 0.2106 -0.0023 C.ar 1 UNK -0.0583 10 C6 1.7304 0.2389 0.0039 C.2 1 UNK 0.2451 11 H 1.1802 -2.1975 0.0054 H 1 UNK 0.2922 12 H1 3.3381 1.5384 0.0046 H 1 UNK 0.1453 13 H2 1.8146 2.3044 0.0018 H 1 UNK 0.1453 14 H3 0.0900 2.3158 -0.0002 H 1 UNK 0.0626 15 H4 -2.3312 -1.8908 0.0001 H 1 UNK 0.0654 16 H5 -2.3368 2.3126 -0.0041 H 1 UNK 0.0618 17 H6 -3.5474 0.2092 -0.0039 H 1 UNK 0.0619 @BOND 1 1 5 1 2 2 10 2 3 3 10 am 4 4 5 ar 5 4 6 ar 6 4 10 1 7 5 7 ar 8 6 8 ar 9 7 9 ar 10 8 9 ar 11 1 11 1 12 3 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBD01516 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3144 1.0098 0.0686 S.O2 1 UNK 0.0757 2 O 2.6770 0.7712 0.0068 O.2 1 UNK -0.4286 3 O1 -0.2325 2.1312 -0.8590 O.2 1 UNK -0.1499 4 O2 0.0755 1.1998 1.4603 O.2 1 UNK -0.1499 5 N 0.5452 -0.3216 -0.5979 N.pl3 1 UNK -0.1687 6 N1 2.6909 -1.4458 -0.4402 N.ar 1 UNK -0.1993 7 N2 -5.8826 -1.0751 0.0197 N.pl3 1 UNK -0.3580 8 C -1.9492 0.3972 0.0544 C.ar 1 UNK 0.1087 9 C1 2.0017 -0.3449 -0.3409 C.ar 1 UNK 0.3076 10 C2 3.9544 0.3192 0.1449 C.ar 1 UNK 0.1268 11 C3 3.9583 -1.0263 -0.1270 C.ar 1 UNK 0.0811 12 C4 -2.4429 -0.2994 1.1573 C.ar 1 UNK -0.0333 13 C5 -2.7618 0.6047 -1.0602 C.ar 1 UNK -0.0333 14 C6 -3.7492 -0.7886 1.1458 C.ar 1 UNK -0.0392 15 C7 -4.0681 0.1157 -1.0717 C.ar 1 UNK -0.0392 16 C8 -4.5617 -0.5810 0.0313 C.ar 1 UNK 0.0247 17 C9 4.9735 1.3031 0.5249 C.3 1 UNK -0.0045 18 C10 5.0858 -1.9691 -0.1170 C.3 1 UNK -0.0190 19 H 0.0955 -1.0256 -1.1189 H 1 UNK 0.1783 20 H1 -6.2311 -1.5668 0.7982 H 1 UNK 0.1423 21 H2 -6.4562 -0.9283 -0.7669 H 1 UNK 0.1423 22 H3 -1.8417 -0.4529 1.9819 H 1 UNK 0.0638 23 H4 -2.3965 1.1200 -1.8763 H 1 UNK 0.0638 24 H5 -4.1144 -1.3041 1.9618 H 1 UNK 0.0636 25 H6 -4.6694 0.2694 -1.8963 H 1 UNK 0.0636 26 H7 4.5167 2.2640 0.6386 H 1 UNK 0.0308 27 H8 5.7232 1.3525 -0.2369 H 1 UNK 0.0308 28 H9 5.4241 1.0107 1.4503 H 1 UNK 0.0308 29 H10 4.7360 -2.9462 -0.3773 H 1 UNK 0.0294 30 H11 5.5207 -1.9946 0.8603 H 1 UNK 0.0294 31 H12 5.8215 -1.6528 -0.8267 H 1 UNK 0.0294 @BOND 1 1 3 2 2 1 4 2 3 1 5 1 4 1 8 1 5 2 9 ar 6 2 10 ar 7 5 9 1 8 6 9 ar 9 6 11 ar 10 7 16 1 11 8 12 ar 12 8 13 ar 13 10 11 ar 14 10 17 1 15 11 18 1 16 12 14 ar 17 13 15 ar 18 14 16 ar 19 15 16 ar 20 5 19 1 21 7 20 1 22 7 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 17 26 1 28 17 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE FDBD01517 39 41 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2837 0.2194 -0.0834 N.pl3 1 UNK -0.3143 2 N1 -3.4068 0.4826 -0.6000 N.pl3 1 UNK -0.2324 3 N2 -2.5385 2.4043 0.2557 N.2 1 UNK -0.0823 4 C -1.0133 0.9937 -1.0473 C.3 1 UNK 0.1152 5 C1 -2.3432 1.3200 -0.4510 C.2 1 UNK 0.2984 6 C2 0.5559 0.9181 0.8971 C.3 1 UNK 0.0378 7 C3 -4.5437 1.0037 0.0970 C.3 1 UNK 0.1195 8 C4 -0.3440 -1.1853 -0.0652 C.ar 1 UNK 0.0305 9 C5 -3.9801 2.3232 0.6456 C.3 1 UNK 0.1672 10 C6 2.0019 0.9458 0.4789 C.ar 1 UNK -0.0302 11 C7 -0.8012 -1.8532 1.0734 C.ar 1 UNK -0.0406 12 C8 0.0519 -1.9194 -1.1859 C.ar 1 UNK -0.0406 13 C9 2.8467 -0.0833 0.8708 C.ar 1 UNK -0.0571 14 C10 2.4702 2.0004 -0.2924 C.ar 1 UNK -0.0571 15 C11 -0.8620 -3.2466 1.0913 C.ar 1 UNK -0.0600 16 C12 -0.0090 -3.3128 -1.1681 C.ar 1 UNK -0.0600 17 C13 4.1865 -0.0575 0.4838 C.ar 1 UNK -0.0615 18 C14 3.8100 2.0262 -0.6796 C.ar 1 UNK -0.0615 19 C15 -0.4659 -3.9764 -0.0294 C.ar 1 UNK -0.0616 20 C16 4.6682 0.9973 -0.2914 C.ar 1 UNK -0.0617 21 H -3.3956 -0.3581 -1.1121 H 1 UNK 0.2912 22 H1 -1.1452 0.4276 -1.9456 H 1 UNK 0.0588 23 H2 -0.4807 1.8892 -1.2908 H 1 UNK 0.0588 24 H3 0.4777 0.4169 1.8392 H 1 UNK 0.0513 25 H4 0.2117 1.9287 0.9684 H 1 UNK 0.0513 26 H5 -4.8523 0.3510 0.8867 H 1 UNK 0.0765 27 H6 -5.4164 1.1187 -0.5114 H 1 UNK 0.0765 28 H7 -4.5168 3.1493 0.2280 H 1 UNK 0.0829 29 H8 -4.0809 2.3577 1.7103 H 1 UNK 0.0829 30 H9 -1.0947 -1.3144 1.9032 H 1 UNK 0.0636 31 H10 0.3902 -1.4296 -2.0289 H 1 UNK 0.0636 32 H11 2.4862 -0.8619 1.4443 H 1 UNK 0.0621 33 H12 1.8320 2.7597 -0.5773 H 1 UNK 0.0621 34 H13 -1.2001 -3.7376 1.9337 H 1 UNK 0.0618 35 H14 0.2840 -3.8528 -1.9973 H 1 UNK 0.0618 36 H15 4.8213 -0.8188 0.7710 H 1 UNK 0.0618 37 H16 4.1664 2.8065 -1.2533 H 1 UNK 0.0618 38 H17 -0.5109 -5.0073 -0.0161 H 1 UNK 0.0618 39 H18 5.6595 1.0165 -0.5777 H 1 UNK 0.0618 @BOND 1 1 4 1 2 1 6 1 3 1 8 1 4 2 5 1 5 2 7 1 6 3 5 2 7 3 9 1 8 4 5 1 9 6 10 1 10 7 9 1 11 8 11 ar 12 8 12 ar 13 10 13 ar 14 10 14 ar 15 11 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 19 ar 21 17 20 ar 22 18 20 ar 23 2 21 1 24 4 22 1 25 4 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 9 28 1 31 9 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 @MOLECULE FDBD01518 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.7558 0.7334 -1.2834 Cl 1 UNK -0.0835 2 N 0.6064 0.1547 0.5896 N.pl3 1 UNK -0.3058 3 N1 3.4787 2.4152 -0.0686 N.4 1 UNK 0.2320 4 N2 0.8042 -2.1700 1.0722 N.ar 1 UNK -0.2403 5 C 1.2921 1.3154 0.0737 C.3 1 UNK 0.0539 6 C1 2.7620 1.2595 0.4697 C.3 1 UNK -0.0163 7 C2 -0.4791 0.3526 1.5516 C.3 1 UNK 0.0387 8 C3 0.9683 -1.1421 0.1984 C.ar 1 UNK 0.1217 9 C4 -1.8013 0.4483 0.8422 C.ar 1 UNK -0.0301 10 C5 3.3589 2.4575 -1.5256 C.3 1 UNK -0.0433 11 C6 4.8858 2.3740 0.3276 C.3 1 UNK -0.0433 12 C7 -2.2676 1.6884 0.4255 C.ar 1 UNK -0.0557 13 C8 -2.5401 -0.7049 0.6115 C.ar 1 UNK -0.0557 14 C9 1.4847 -1.3126 -1.0833 C.ar 1 UNK -0.0217 15 C10 -3.4941 1.7770 -0.2330 C.ar 1 UNK -0.0431 16 C11 -3.7665 -0.6164 -0.0472 C.ar 1 UNK -0.0431 17 C12 1.8481 -2.5929 -1.4861 C.ar 1 UNK -0.0571 18 C13 -4.2435 0.6246 -0.4693 C.ar 1 UNK 0.0410 19 C14 1.1686 -3.4000 0.6456 C.ar 1 UNK 0.0297 20 C15 1.6901 -3.6619 -0.6110 C.ar 1 UNK -0.0435 21 H 3.0598 3.2625 0.3148 H 1 UNK 0.2028 22 H1 0.8478 2.2006 0.4786 H 1 UNK 0.0517 23 H2 1.2122 1.3299 -0.9932 H 1 UNK 0.0517 24 H3 2.8401 1.2618 1.5368 H 1 UNK 0.0830 25 H4 3.1953 0.3658 0.0716 H 1 UNK 0.0830 26 H5 -0.3058 1.2569 2.0967 H 1 UNK 0.0513 27 H6 -0.5051 -0.4823 2.2203 H 1 UNK 0.0513 28 H7 3.7940 1.5745 -1.9450 H 1 UNK 0.0777 29 H8 3.8698 3.3196 -1.9006 H 1 UNK 0.0777 30 H9 2.3252 2.5093 -1.7971 H 1 UNK 0.0777 31 H10 5.3416 1.4900 -0.0668 H 1 UNK 0.0777 32 H11 4.9556 2.3653 1.3953 H 1 UNK 0.0777 33 H12 5.3897 3.2366 -0.0558 H 1 UNK 0.0777 34 H13 -1.7103 2.5389 0.6019 H 1 UNK 0.0621 35 H14 -2.1841 -1.6213 0.9254 H 1 UNK 0.0621 36 H15 1.5952 -0.5076 -1.7195 H 1 UNK 0.0652 37 H16 -3.8470 2.6951 -0.5453 H 1 UNK 0.0632 38 H17 -4.3209 -1.4690 -0.2222 H 1 UNK 0.0632 39 H18 2.2335 -2.7491 -2.4306 H 1 UNK 0.0619 40 H19 1.0511 -4.1926 1.2960 H 1 UNK 0.0830 41 H20 1.9531 -4.6204 -0.8888 H 1 UNK 0.0633 @BOND 1 1 18 1 2 2 5 1 3 2 7 1 4 2 8 1 5 3 6 1 6 3 10 1 7 3 11 1 8 4 8 ar 9 4 19 ar 10 5 6 1 11 7 9 1 12 8 14 ar 13 9 12 ar 14 9 13 ar 15 12 15 ar 16 13 16 ar 17 14 17 ar 18 15 18 ar 19 16 18 ar 20 17 20 ar 21 19 20 ar 22 3 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 20 41 1 @MOLECULE FDBD01519 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5455 1.1179 0.1616 N.4 1 UNK 0.2311 2 N1 -2.7380 1.8147 -0.8121 N.ar 1 UNK -0.2593 3 C 0.0046 -0.3432 -0.7025 C.2 1 UNK -0.0316 4 C1 1.2888 -0.6770 -0.4612 C.2 1 UNK -0.0559 5 C2 1.4194 -2.0279 0.2150 C.3 1 UNK -0.0051 6 C3 -0.5709 0.8700 -1.3375 C.3 1 UNK 0.0241 7 C4 -0.8358 -1.4378 -0.2111 C.ar 1 UNK -0.0178 8 C5 -0.0144 -2.4351 0.3309 C.ar 1 UNK -0.0359 9 C6 2.5243 0.0948 -0.7711 C.3 1 UNK 0.0095 10 C7 3.3376 0.3695 0.4909 C.3 1 UNK -0.0286 11 C8 -1.2911 0.5354 -2.6533 C.3 1 UNK -0.0529 12 C9 -2.2140 -1.5880 -0.2194 C.ar 1 UNK -0.0540 13 C10 -1.4795 1.6411 -0.3899 C.ar 1 UNK 0.0484 14 C11 -0.5425 -3.5948 0.8720 C.ar 1 UNK -0.0577 15 C12 -2.7588 -2.7549 0.3242 C.ar 1 UNK -0.0612 16 C13 -1.9296 -3.7503 0.8656 C.ar 1 UNK -0.0615 17 C14 -0.9521 2.0879 0.7944 C.ar 1 UNK -0.0398 18 C15 5.3671 0.3746 -0.7951 C.3 1 UNK -0.0433 19 C16 5.3152 1.4120 1.3714 C.3 1 UNK -0.0433 20 C17 -1.8078 2.7885 1.6373 C.ar 1 UNK -0.0586 21 C18 -3.5400 2.5001 0.0332 C.ar 1 UNK 0.0279 22 C19 -3.1280 3.0027 1.2568 C.ar 1 UNK -0.0436 23 H 4.2668 2.0003 -0.2675 H 1 UNK 0.2028 24 H1 1.8815 -1.9421 1.1763 H 1 UNK 0.0359 25 H2 2.0326 -2.7265 -0.3149 H 1 UNK 0.0359 26 H3 0.2526 1.5114 -1.5728 H 1 UNK 0.0410 27 H4 2.2498 1.0271 -1.2187 H 1 UNK 0.0362 28 H5 3.1252 -0.4842 -1.4408 H 1 UNK 0.0362 29 H6 2.7450 0.9393 1.1757 H 1 UNK 0.0817 30 H7 3.6162 -0.5631 0.9354 H 1 UNK 0.0817 31 H8 -2.1227 -0.1070 -2.4514 H 1 UNK 0.0239 32 H9 -0.6117 0.0416 -3.3162 H 1 UNK 0.0239 33 H10 -1.6404 1.4386 -3.1084 H 1 UNK 0.0239 34 H11 -2.8230 -0.8560 -0.6173 H 1 UNK 0.0624 35 H12 0.0716 -4.3232 1.2686 H 1 UNK 0.0621 36 H13 -3.7824 -2.8863 0.3276 H 1 UNK 0.0618 37 H14 -2.3498 -4.6052 1.2626 H 1 UNK 0.0618 38 H15 0.0328 1.9126 1.0480 H 1 UNK 0.0636 39 H16 5.6683 -0.5553 -0.3597 H 1 UNK 0.0777 40 H17 6.2345 0.9500 -1.0429 H 1 UNK 0.0777 41 H18 4.7990 0.1858 -1.6820 H 1 UNK 0.0777 42 H19 5.6158 0.4954 1.8345 H 1 UNK 0.0777 43 H20 4.7096 1.9735 2.0517 H 1 UNK 0.0777 44 H21 6.1829 1.9821 1.1123 H 1 UNK 0.0777 45 H22 -1.4644 3.1481 2.5417 H 1 UNK 0.0619 46 H23 -4.5195 2.6587 -0.2504 H 1 UNK 0.0829 47 H24 -3.7804 3.5198 1.8667 H 1 UNK 0.0633 @BOND 1 1 10 1 2 1 18 1 3 1 19 1 4 2 13 ar 5 2 21 ar 6 3 4 2 7 3 6 1 8 3 7 1 9 4 5 1 10 4 9 1 11 5 8 1 12 6 11 1 13 6 13 1 14 7 8 ar 15 7 12 ar 16 8 14 ar 17 9 10 1 18 12 15 ar 19 13 17 ar 20 14 16 ar 21 15 16 ar 22 17 20 ar 23 20 22 ar 24 21 22 ar 25 1 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 22 47 1 @MOLECULE FDBD01520 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.6620 -1.0413 0.9034 S.3 1 UNK -0.0841 2 N 0.0269 0.0462 -0.3589 N.pl3 1 UNK -0.2779 3 N1 -3.4493 1.3752 0.0176 N.4 1 UNK 0.2340 4 N2 0.9393 2.2469 -0.7315 N.ar 1 UNK -0.2388 5 C -2.1866 0.7748 0.4519 C.3 1 UNK -0.0078 6 C1 -1.2624 0.6248 -0.7608 C.3 1 UNK 0.0613 7 C2 0.1140 -1.3607 -0.2241 C.ar 1 UNK 0.0491 8 C3 -1.5733 1.6549 1.5410 C.3 1 UNK -0.0201 9 C4 1.1056 0.9699 -0.2791 C.ar 1 UNK 0.1395 10 C5 1.2602 -1.9711 0.3216 C.ar 1 UNK 0.0342 11 C6 2.3413 0.5758 0.2488 C.ar 1 UNK 0.0530 12 C7 -4.3789 1.4753 1.1414 C.3 1 UNK -0.0430 13 C8 -4.0391 0.5929 -1.0673 C.3 1 UNK -0.0430 14 C9 -0.9244 -2.2210 -0.6461 C.ar 1 UNK -0.0392 15 C10 1.3402 -3.3700 0.4521 C.ar 1 UNK -0.0462 16 C11 3.3894 1.5071 0.3031 C.ar 1 UNK -0.0432 17 C12 -0.8384 -3.6105 -0.5178 C.ar 1 UNK -0.0599 18 C13 0.2944 -4.1859 0.0347 C.ar 1 UNK -0.0606 19 C14 1.9702 3.1178 -0.6672 C.ar 1 UNK 0.0298 20 C15 3.2089 2.7990 -0.1627 C.ar 1 UNK -0.0424 21 H -3.2596 2.3155 -0.3290 H 1 UNK 0.2031 22 H1 -2.3425 -0.2001 0.8644 H 1 UNK 0.0864 23 H2 -1.7271 -0.0169 -1.4800 H 1 UNK 0.0524 24 H3 -1.0897 1.5918 -1.1851 H 1 UNK 0.0524 25 H4 -1.4069 2.6382 1.1533 H 1 UNK 0.0285 26 H5 -0.6419 1.2339 1.8573 H 1 UNK 0.0285 27 H6 -2.2419 1.7086 2.3747 H 1 UNK 0.0285 28 H7 -4.5895 0.4963 1.5183 H 1 UNK 0.0777 29 H8 -5.2879 1.9341 0.8126 H 1 UNK 0.0777 30 H9 -3.9397 2.0688 1.9158 H 1 UNK 0.0777 31 H10 -4.2451 -0.3984 -0.7211 H 1 UNK 0.0777 32 H11 -3.3544 0.5488 -1.8883 H 1 UNK 0.0777 33 H12 -4.9495 1.0556 -1.3866 H 1 UNK 0.0777 34 H13 -1.7744 -1.8101 -1.0628 H 1 UNK 0.0636 35 H14 2.1858 -3.7958 0.8628 H 1 UNK 0.0629 36 H15 4.3027 1.2271 0.6935 H 1 UNK 0.0630 37 H16 -1.6184 -4.2074 -0.8345 H 1 UNK 0.0618 38 H17 0.3614 -5.2108 0.1356 H 1 UNK 0.0618 39 H18 1.8193 4.0770 -1.0167 H 1 UNK 0.0830 40 H19 3.9720 3.4931 -0.1324 H 1 UNK 0.0633 @BOND 1 1 10 1 2 1 11 1 3 2 6 1 4 2 7 1 5 2 9 1 6 3 5 1 7 3 12 1 8 3 13 1 9 4 9 ar 10 4 19 ar 11 5 6 1 12 5 8 1 13 7 10 ar 14 7 14 ar 15 9 11 ar 16 10 15 ar 17 11 16 ar 18 14 17 ar 19 15 18 ar 20 16 20 ar 21 17 18 ar 22 19 20 ar 23 3 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 8 25 1 28 8 26 1 29 8 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE FDBD01521 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.3992 -0.5589 0.6301 O.3 1 UNK -0.4796 2 N 3.0370 0.1778 -0.9601 N.pl3 1 UNK -0.2309 3 N1 3.4327 -1.2896 0.7338 N.2 1 UNK -0.0805 4 C -0.5973 2.0858 0.2156 C.3 1 UNK -0.0181 5 C1 -1.4530 0.8676 0.1017 C.ar 1 UNK -0.0031 6 C2 -0.9290 -0.4010 0.3106 C.ar 1 UNK 0.1250 7 C3 2.5882 -0.8198 -0.1491 C.2 1 UNK 0.3188 8 C4 -1.0661 3.0298 1.3381 C.3 1 UNK -0.0585 9 C5 -0.4975 2.8596 -1.1119 C.3 1 UNK -0.0585 10 C6 4.3918 0.5050 -0.6326 C.3 1 UNK 0.1195 11 C7 -2.8024 1.0098 -0.2211 C.ar 1 UNK -0.0546 12 C8 1.1875 -1.3282 -0.2520 C.3 1 UNK 0.1910 13 C9 4.6835 -0.5086 0.4841 C.3 1 UNK 0.1673 14 C10 -1.7299 -1.5302 0.2028 C.ar 1 UNK -0.0167 15 C11 -3.0795 -1.3879 -0.1199 C.ar 1 UNK -0.0470 16 C12 -3.6157 -0.1179 -0.3320 C.ar 1 UNK -0.0583 17 C13 -3.9493 -2.5935 -0.2383 C.3 1 UNK -0.0396 18 H 2.5073 0.6107 -1.6681 H 1 UNK 0.2913 19 H1 0.3785 1.7260 0.4670 H 1 UNK 0.0345 20 H2 -2.0422 3.4021 1.1066 H 1 UNK 0.0235 21 H3 -0.3830 3.8489 1.4238 H 1 UNK 0.0235 22 H4 -1.0989 2.4944 2.2639 H 1 UNK 0.0235 23 H5 -1.4644 3.2292 -1.3828 H 1 UNK 0.0235 24 H6 -0.1374 2.2065 -1.8792 H 1 UNK 0.0235 25 H7 0.1787 3.6808 -0.9961 H 1 UNK 0.0235 26 H8 4.4776 1.5117 -0.2803 H 1 UNK 0.0765 27 H9 5.0680 0.4526 -1.4602 H 1 UNK 0.0765 28 H10 -3.1991 1.9495 -0.3779 H 1 UNK 0.0622 29 H11 0.8300 -1.2178 -1.2544 H 1 UNK 0.0825 30 H12 1.1402 -2.3663 0.0030 H 1 UNK 0.0825 31 H13 5.4694 -1.1681 0.1803 H 1 UNK 0.0829 32 H14 4.9916 -0.0030 1.3754 H 1 UNK 0.0829 33 H15 -1.3294 -2.4682 0.3603 H 1 UNK 0.0657 34 H16 -4.6141 -0.0126 -0.5710 H 1 UNK 0.0620 35 H17 -3.3700 -3.4718 -0.0433 H 1 UNK 0.0278 36 H18 -4.3540 -2.6455 -1.2274 H 1 UNK 0.0278 37 H19 -4.7479 -2.5282 0.4709 H 1 UNK 0.0278 @BOND 1 1 6 1 2 1 12 1 3 2 7 1 4 2 10 1 5 3 7 2 6 3 13 1 7 4 5 1 8 4 8 1 9 4 9 1 10 5 6 ar 11 5 11 ar 12 6 14 ar 13 7 12 1 14 10 13 1 15 11 16 ar 16 14 15 ar 17 15 16 ar 18 15 17 1 19 2 18 1 20 4 19 1 21 8 20 1 22 8 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 @MOLECULE FDBD01522 75 78 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9719 3.3496 -0.0015 O.3 1 UNK -0.4608 2 O1 -6.6993 -3.0631 1.1877 O.2 1 UNK -0.2927 3 O2 2.1092 2.9770 2.2736 O.2 1 UNK -0.2508 4 C -1.4811 2.2914 -0.5010 C.3 1 UNK -0.0290 5 C1 -0.0177 1.9075 -0.2063 C.3 1 UNK 0.0081 6 C2 -2.3380 1.0820 -0.8788 C.3 1 UNK -0.0339 7 C3 -2.3339 0.0746 0.3090 C.3 1 UNK -0.0314 8 C4 -0.0068 0.9656 1.0040 C.3 1 UNK -0.0437 9 C5 0.5593 3.3107 0.0621 C.3 1 UNK 0.1087 10 C6 -1.3538 3.4514 -1.4847 C.3 1 UNK -0.0460 11 C7 -0.8944 -0.2703 0.7709 C.3 1 UNK -0.0488 12 C8 -3.1728 -1.1956 -0.0295 C.3 1 UNK -0.0160 13 C9 -0.0862 4.1937 -1.0237 C.3 1 UNK -0.0149 14 C10 -3.7788 1.4826 -1.2179 C.3 1 UNK -0.0460 15 C11 0.7268 1.2354 -1.3880 C.3 1 UNK -0.0559 16 C12 -4.6020 0.2584 -1.6026 C.3 1 UNK -0.0308 17 C13 -4.5549 -0.8194 -0.5480 C.2 1 UNK -0.0629 18 C14 -3.2556 -2.1288 1.1963 C.3 1 UNK -0.0392 19 C15 -4.3114 -3.2087 1.0385 C.3 1 UNK 0.0104 20 C16 -5.6909 -1.4144 -0.1507 C.2 1 UNK -0.0197 21 C17 -5.6530 -2.5844 0.7564 C.2 1 UNK 0.1561 22 C18 2.6349 3.1673 1.1845 C.2 1 UNK 0.3074 23 C19 4.1250 3.2551 0.9772 C.3 1 UNK 0.0449 24 C20 4.6052 2.1497 0.0446 C.3 1 UNK -0.0430 25 C21 4.3282 0.7661 0.6327 C.3 1 UNK -0.0526 26 C22 4.8401 -0.3428 -0.2882 C.3 1 UNK -0.0530 27 C23 4.5326 -1.7283 0.2846 C.3 1 UNK -0.0531 28 C24 5.0173 -2.8354 -0.6541 C.3 1 UNK -0.0531 29 C25 4.7072 -4.2456 -0.1439 C.3 1 UNK -0.0533 30 C26 5.1692 -5.3513 -1.0937 C.3 1 UNK -0.0559 31 C27 4.9038 -6.7304 -0.5093 C.3 1 UNK -0.0653 32 H -2.0493 2.6277 0.3410 H 1 UNK 0.0310 33 H1 -1.9195 0.6320 -1.7547 H 1 UNK 0.0307 34 H2 -2.8075 0.5511 1.1418 H 1 UNK 0.0309 35 H3 -0.3688 1.4962 1.8597 H 1 UNK 0.0272 36 H4 0.9979 0.6309 1.1574 H 1 UNK 0.0272 37 H5 0.3387 3.6441 1.0546 H 1 UNK 0.0739 38 H6 -2.2098 4.0911 -1.4311 H 1 UNK 0.0269 39 H7 -1.2923 3.1241 -2.5015 H 1 UNK 0.0269 40 H8 -0.4354 -0.8791 0.0202 H 1 UNK 0.0268 41 H9 -0.9799 -0.7757 1.7102 H 1 UNK 0.0268 42 H10 -2.6784 -1.7294 -0.8141 H 1 UNK 0.0349 43 H11 0.5872 4.3230 -1.8451 H 1 UNK 0.0301 44 H12 -0.3204 5.1670 -0.6459 H 1 UNK 0.0301 45 H13 -3.7685 2.1706 -2.0373 H 1 UNK 0.0271 46 H14 -4.2211 1.9378 -0.3565 H 1 UNK 0.0271 47 H15 0.3154 0.2631 -1.5620 H 1 UNK 0.0236 48 H16 1.7661 1.1455 -1.1499 H 1 UNK 0.0236 49 H17 0.6129 1.8336 -2.2678 H 1 UNK 0.0236 50 H18 -4.2184 -0.1399 -2.5187 H 1 UNK 0.0310 51 H19 -5.6205 0.5692 -1.7069 H 1 UNK 0.0310 52 H20 -3.4926 -1.5414 2.0587 H 1 UNK 0.0275 53 H21 -2.3078 -2.6149 1.2978 H 1 UNK 0.0275 54 H22 -4.3701 -3.7807 1.9409 H 1 UNK 0.0345 55 H23 -4.0423 -3.8444 0.2210 H 1 UNK 0.0345 56 H24 -6.5995 -1.0529 -0.4806 H 1 UNK 0.0652 57 H25 4.6175 3.1562 1.9220 H 1 UNK 0.0377 58 H26 4.3557 4.2021 0.5356 H 1 UNK 0.0377 59 H27 5.6584 2.2578 -0.1105 H 1 UNK 0.0270 60 H28 4.0750 2.2352 -0.8809 H 1 UNK 0.0270 61 H29 3.2730 0.6490 0.7658 H 1 UNK 0.0265 62 H30 4.8392 0.6893 1.5696 H 1 UNK 0.0265 63 H31 5.8990 -0.2400 -0.4021 H 1 UNK 0.0265 64 H32 4.3468 -0.2512 -1.2333 H 1 UNK 0.0265 65 H33 3.4754 -1.8233 0.4197 H 1 UNK 0.0265 66 H34 5.0431 -1.8293 1.2195 H 1 UNK 0.0265 67 H35 6.0769 -2.7421 -0.7697 H 1 UNK 0.0265 68 H36 4.4966 -2.7136 -1.5809 H 1 UNK 0.0265 69 H37 3.6491 -4.3330 -0.0111 H 1 UNK 0.0265 70 H38 5.2424 -4.3739 0.7737 H 1 UNK 0.0265 71 H39 6.2192 -5.2435 -1.2691 H 1 UNK 0.0263 72 H40 4.6207 -5.2613 -2.0080 H 1 UNK 0.0263 73 H41 5.4449 -6.8395 0.4074 H 1 UNK 0.0230 74 H42 5.2233 -7.4794 -1.2034 H 1 UNK 0.0230 75 H43 3.8565 -6.8424 -0.3208 H 1 UNK 0.0230 @BOND 1 1 9 1 2 1 22 1 3 2 21 2 4 3 22 2 5 4 5 1 6 4 6 1 7 4 10 1 8 5 8 1 9 5 9 1 10 5 15 1 11 6 7 1 12 6 14 1 13 7 11 1 14 7 12 1 15 8 11 1 16 9 13 1 17 10 13 1 18 12 17 1 19 12 18 1 20 14 16 1 21 16 17 1 22 17 20 2 23 18 19 1 24 19 21 1 25 20 21 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 10 39 1 43 11 40 1 44 11 41 1 45 12 42 1 46 13 43 1 47 13 44 1 48 14 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 24 60 1 64 25 61 1 65 25 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 28 68 1 72 29 69 1 73 29 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 @MOLECULE FDBD01523 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0314 -1.8457 1.2714 O.3 1 UNK -0.4919 2 O1 0.7647 2.7027 -1.2451 O.3 1 UNK -0.4554 3 O2 0.5627 1.4287 1.1911 O.2 1 UNK -0.2721 4 O3 2.0533 1.1915 -2.4256 O.2 1 UNK -0.2512 5 N -2.8739 -0.6538 0.4073 N.4 1 UNK 0.2385 6 N1 2.8786 1.5359 1.3922 N.am 1 UNK -0.3124 7 C -2.8317 0.5361 -0.4543 C.3 1 UNK -0.0316 8 C1 -4.1744 -0.7763 1.0807 C.3 1 UNK -0.0316 9 C2 -3.0838 1.8106 0.3526 C.3 1 UNK -0.0123 10 C3 -4.4702 0.4554 1.9379 C.3 1 UNK -0.0123 11 C4 -4.4037 1.7347 1.1117 C.3 1 UNK -0.0434 12 C5 -2.5847 -1.8587 -0.3700 C.3 1 UNK -0.0058 13 C6 -1.1073 -2.0377 -0.5983 C.ar 1 UNK 0.0005 14 C7 -0.2114 -1.8559 0.4553 C.ar 1 UNK -0.0117 15 C8 -0.6345 -2.3856 -1.8636 C.ar 1 UNK -0.0533 16 C9 1.1572 -2.0222 0.2435 C.ar 1 UNK 0.1209 17 C10 0.7341 -2.5519 -2.0755 C.ar 1 UNK -0.0579 18 C11 1.6299 -2.3702 -1.0219 C.ar 1 UNK -0.0199 19 C12 3.3389 -1.3807 0.9395 C.3 1 UNK 0.0910 20 C13 3.8913 -0.5879 2.1179 C.3 1 UNK -0.0030 21 C14 3.0239 0.6099 2.4820 C.3 1 UNK 0.0148 22 C15 1.6508 1.8711 0.8329 C.2 1 UNK 0.2508 23 C16 1.7972 2.8684 -0.2966 C.3 1 UNK 0.1680 24 C17 1.0198 1.8280 -2.2707 C.2 1 UNK 0.3044 25 C18 -0.1581 1.7534 -3.1943 C.3 1 UNK 0.0332 26 H -2.1571 -0.5477 1.1251 H 1 UNK 0.2037 27 H1 3.6899 1.9540 1.0231 H 1 UNK 0.1488 28 H2 -3.5837 0.4468 -1.2102 H 1 UNK 0.0814 29 H3 -1.8594 0.6009 -0.8962 H 1 UNK 0.0814 30 H4 -4.1628 -1.6434 1.7075 H 1 UNK 0.0814 31 H5 -4.9364 -0.8612 0.3343 H 1 UNK 0.0814 32 H6 -3.1137 2.6458 -0.3156 H 1 UNK 0.0317 33 H7 -2.2918 1.9221 1.0634 H 1 UNK 0.0317 34 H8 -3.7495 0.5122 2.7268 H 1 UNK 0.0317 35 H9 -5.4594 0.3609 2.3346 H 1 UNK 0.0317 36 H10 -5.2135 1.7450 0.4123 H 1 UNK 0.0269 37 H11 -4.4742 2.5759 1.7692 H 1 UNK 0.0269 38 H12 -3.0749 -1.7847 -1.3182 H 1 UNK 0.0867 39 H13 -2.9398 -2.7033 0.1826 H 1 UNK 0.0867 40 H14 -0.5612 -1.5984 1.3915 H 1 UNK 0.0659 41 H15 -1.2973 -2.5200 -2.6431 H 1 UNK 0.0622 42 H16 1.0838 -2.8093 -3.0117 H 1 UNK 0.0619 43 H17 2.6425 -2.4932 -1.1786 H 1 UNK 0.0654 44 H18 3.2885 -0.7521 0.0750 H 1 UNK 0.0697 45 H19 3.9783 -2.2124 0.7289 H 1 UNK 0.0697 46 H20 4.8700 -0.2370 1.8651 H 1 UNK 0.0313 47 H21 3.9103 -1.2412 2.9651 H 1 UNK 0.0313 48 H22 2.0539 0.2578 2.7647 H 1 UNK 0.0463 49 H23 3.5046 1.1269 3.2861 H 1 UNK 0.0463 50 H24 1.7519 3.8602 0.1024 H 1 UNK 0.0796 51 H25 2.7379 2.7055 -0.7798 H 1 UNK 0.0796 52 H26 -0.9310 2.4029 -2.8398 H 1 UNK 0.0342 53 H27 -0.5235 0.7482 -3.2258 H 1 UNK 0.0342 54 H28 0.1392 2.0558 -4.1767 H 1 UNK 0.0342 @BOND 1 1 16 1 2 1 19 1 3 2 23 1 4 2 24 1 5 3 22 2 6 4 24 2 7 5 7 1 8 5 8 1 9 5 12 1 10 6 21 1 11 6 22 am 12 7 9 1 13 8 10 1 14 9 11 1 15 10 11 1 16 12 13 1 17 13 14 ar 18 13 15 ar 19 14 16 ar 20 15 17 ar 21 16 18 ar 22 17 18 ar 23 19 20 1 24 20 21 1 25 22 23 1 26 24 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 11 36 1 38 11 37 1 39 12 38 1 40 12 39 1 41 14 40 1 42 15 41 1 43 17 42 1 44 18 43 1 45 19 44 1 46 19 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 21 49 1 51 23 50 1 52 23 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @MOLECULE FDBD01524 72 74 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1532 -1.8587 -0.3064 O.3 1 UNK -0.4534 2 O1 0.7256 0.8875 -0.3646 O.3 1 UNK -0.3722 3 O2 0.2986 -2.4254 -2.3673 O.2 1 UNK -0.2505 4 N 4.1919 0.2559 -0.2363 N.4 1 UNK 0.2334 5 N1 -3.5127 2.4116 0.7979 N.4 1 UNK 0.2314 6 C 5.1444 0.5539 0.8247 C.3 1 UNK -0.0203 7 C1 3.1629 -0.6631 0.2306 C.3 1 UNK 0.0070 8 C2 2.1410 -0.9859 -0.8622 C.3 1 UNK 0.1653 9 C3 5.8201 -0.7445 1.2811 C.3 1 UNK -0.0193 10 C4 4.3881 1.1932 1.9940 C.3 1 UNK -0.0193 11 C5 6.1928 1.5298 0.2801 C.3 1 UNK -0.0193 12 C6 1.4392 0.2511 -1.4185 C.3 1 UNK 0.0901 13 C7 -1.4881 1.7140 0.1726 C.3 1 UNK 0.0332 14 C8 -0.4012 1.5827 -0.7144 C.3 1 UNK 0.0670 15 C9 -2.6098 2.4356 -0.2410 C.3 1 UNK -0.0169 16 C10 -1.7496 1.2572 1.4948 C.3 1 UNK 0.0003 17 C11 -3.0019 1.7019 1.8513 C.3 1 UNK -0.0247 18 C12 -0.4768 2.1765 -1.9796 C.3 1 UNK -0.0259 19 C13 -2.6995 3.0347 -1.5025 C.3 1 UNK -0.0093 20 C14 0.1821 -2.2700 -1.1616 C.2 1 UNK 0.3107 21 C15 -1.6093 2.8908 -2.3655 C.3 1 UNK -0.0456 22 C16 -3.7685 1.5233 3.0980 C.3 1 UNK -0.0216 23 C17 -1.0850 -2.5154 -0.4276 C.3 1 UNK 0.0565 24 C18 -2.2836 -2.3237 -1.0838 C.3 1 UNK -0.0401 25 C19 -1.0247 -2.9278 0.8878 C.3 1 UNK -0.0401 26 C20 -3.4741 -2.5545 -0.3945 C.3 1 UNK -0.0523 27 C21 -2.2152 -3.1587 1.5771 C.3 1 UNK -0.0523 28 C22 -3.4398 -2.9719 0.9359 C.3 1 UNK -0.0530 29 H 4.6876 -0.1684 -1.0203 H 1 UNK 0.2020 30 H1 3.7445 1.1256 -0.5257 H 1 UNK 0.2020 31 H2 -4.3774 1.9717 0.4828 H 1 UNK 0.2019 32 H3 -3.6987 3.3680 1.0996 H 1 UNK 0.2019 33 H4 2.6530 -0.2180 1.0593 H 1 UNK 0.0851 34 H5 3.6414 -1.5770 0.5148 H 1 UNK 0.0851 35 H6 2.6716 -1.4377 -1.6741 H 1 UNK 0.0812 36 H7 5.0797 -1.4181 1.6592 H 1 UNK 0.0287 37 H8 6.5297 -0.5256 2.0514 H 1 UNK 0.0287 38 H9 6.3225 -1.1959 0.4512 H 1 UNK 0.0287 39 H10 3.6592 0.5042 2.3666 H 1 UNK 0.0287 40 H11 3.8986 2.0834 1.6581 H 1 UNK 0.0287 41 H12 5.0785 1.4384 2.7738 H 1 UNK 0.0287 42 H13 6.7147 1.0741 -0.5353 H 1 UNK 0.0287 43 H14 6.8878 1.7759 1.0555 H 1 UNK 0.0287 44 H15 5.7079 2.4208 -0.0602 H 1 UNK 0.0287 45 H16 2.1656 0.9265 -1.8198 H 1 UNK 0.0599 46 H17 0.7612 -0.0346 -2.1954 H 1 UNK 0.0599 47 H18 -0.5220 1.2544 0.1574 H 1 UNK 0.0383 48 H19 -0.2732 1.0965 0.2301 H 1 UNK 0.0601 49 H20 -3.0526 2.9995 -1.0352 H 1 UNK 0.0854 50 H21 -1.0175 1.6517 2.1681 H 1 UNK 0.0325 51 H22 -1.7051 0.1890 1.5378 H 1 UNK 0.0325 52 H23 -3.0943 1.3020 2.8394 H 1 UNK 0.0848 53 H24 -0.3542 1.3894 -2.6940 H 1 UNK 0.0290 54 H25 0.2773 2.9341 -1.9320 H 1 UNK 0.0290 55 H26 -2.8505 4.0829 -1.3493 H 1 UNK 0.0320 56 H27 -3.5022 2.5225 -1.9905 H 1 UNK 0.0320 57 H28 -1.9817 2.4161 -3.2492 H 1 UNK 0.0268 58 H29 -1.2396 3.8917 -2.4458 H 1 UNK 0.0268 59 H30 -4.7068 2.0310 3.0156 H 1 UNK 0.0284 60 H31 -3.2144 1.9288 3.9186 H 1 UNK 0.0284 61 H32 -3.9407 0.4805 3.2645 H 1 UNK 0.0284 62 H33 -1.9971 -2.6864 0.1051 H 1 UNK 0.0413 63 H34 -2.2828 -2.9722 -1.9349 H 1 UNK 0.0273 64 H35 -2.3020 -1.2729 -1.2850 H 1 UNK 0.0273 65 H36 -0.4896 -2.1754 1.4286 H 1 UNK 0.0273 66 H37 -0.5664 -3.8932 0.8344 H 1 UNK 0.0273 67 H38 -4.0065 -3.3053 -0.9402 H 1 UNK 0.0265 68 H39 -3.9170 -1.5822 -0.3360 H 1 UNK 0.0265 69 H40 -2.2101 -2.5103 2.4282 H 1 UNK 0.0265 70 H41 -2.1923 -4.2125 1.7614 H 1 UNK 0.0265 71 H42 -3.9571 -3.9075 0.9795 H 1 UNK 0.0265 72 H43 -3.8703 -2.1466 1.4637 H 1 UNK 0.0265 @BOND 1 1 8 1 2 1 20 1 3 2 12 1 4 2 14 1 5 3 20 2 6 4 6 1 7 4 7 1 8 5 15 1 9 5 17 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 8 12 1 15 13 14 1 16 13 15 1 17 13 16 1 18 14 18 1 19 15 19 1 20 16 17 1 21 17 22 1 22 18 21 1 23 19 21 1 24 20 23 1 25 23 24 1 26 23 25 1 27 24 26 1 28 25 27 1 29 26 28 1 30 27 28 1 31 4 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 13 47 1 50 14 48 1 51 15 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 18 53 1 56 18 54 1 57 19 55 1 58 19 56 1 59 21 57 1 60 21 58 1 61 22 59 1 62 22 60 1 63 22 61 1 64 23 62 1 65 24 63 1 66 24 64 1 67 25 65 1 68 25 66 1 69 26 67 1 70 26 68 1 71 27 69 1 72 27 70 1 73 28 71 1 74 28 72 1 @MOLECULE FDBD01525 41 41 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.8313 0.7603 2.7042 Cl 1 UNK -0.0798 2 O -1.6254 -3.1525 0.7334 O.3 1 UNK -0.3831 3 O1 0.5147 -1.3378 0.5735 O.3 1 UNK -0.4877 4 N -2.3846 0.0841 -0.8884 N.4 1 UNK 0.2327 5 C -3.1472 1.2481 -0.4253 C.3 1 UNK -0.0203 6 C1 -2.3479 -0.9437 0.1381 C.3 1 UNK -0.0033 7 C2 -1.5558 -2.1749 -0.3085 C.3 1 UNK 0.1285 8 C3 -3.1659 2.2960 -1.5432 C.3 1 UNK -0.0193 9 C4 -4.5760 0.7985 -0.1021 C.3 1 UNK -0.0193 10 C5 -2.4806 1.8270 0.8283 C.3 1 UNK -0.0193 11 C6 -0.0871 -1.8747 -0.6003 C.3 1 UNK 0.1205 12 C7 1.5569 -0.4692 0.3884 C.ar 1 UNK 0.1391 13 C8 2.3602 -0.6251 -0.7377 C.ar 1 UNK -0.0156 14 C9 1.8133 0.5493 1.3017 C.ar 1 UNK 0.0825 15 C10 3.4289 0.2451 -0.9522 C.ar 1 UNK -0.0469 16 C11 3.6900 1.2673 -0.0399 C.ar 1 UNK -0.0572 17 C12 2.8824 1.4193 1.0871 C.ar 1 UNK -0.0396 18 C13 4.2929 0.0828 -2.1570 C.3 1 UNK -0.0396 19 H -2.5545 -3.3519 0.9281 H 1 UNK 0.2102 20 H1 -1.4313 0.3733 -1.1076 H 1 UNK 0.2020 21 H2 -2.8373 -0.2966 -1.7193 H 1 UNK 0.2020 22 H3 -3.3504 -1.2417 0.3641 H 1 UNK 0.0841 23 H4 -1.8618 -0.5332 0.9984 H 1 UNK 0.0841 24 H5 -1.9912 -2.5245 -1.2212 H 1 UNK 0.0681 25 H6 -3.6328 1.8820 -2.4124 H 1 UNK 0.0287 26 H7 -2.1627 2.5831 -1.7798 H 1 UNK 0.0287 27 H8 -3.7154 3.1546 -1.2180 H 1 UNK 0.0287 28 H9 -5.0313 0.3966 -0.9830 H 1 UNK 0.0287 29 H10 -5.1444 1.6370 0.2424 H 1 UNK 0.0287 30 H11 -4.5499 0.0479 0.6601 H 1 UNK 0.0287 31 H12 -1.4844 2.1375 0.5914 H 1 UNK 0.0287 32 H13 -2.4489 1.0792 1.5930 H 1 UNK 0.0287 33 H14 -3.0434 2.6683 1.1753 H 1 UNK 0.0287 34 H15 0.4152 -2.7767 -0.8813 H 1 UNK 0.0725 35 H16 -0.0129 -1.1694 -1.4015 H 1 UNK 0.0725 36 H17 2.1656 -1.3821 -1.4116 H 1 UNK 0.0657 37 H18 4.4807 1.9112 -0.1987 H 1 UNK 0.0621 38 H19 3.0758 2.1755 1.7623 H 1 UNK 0.0633 39 H20 3.9444 -0.7462 -2.7368 H 1 UNK 0.0278 40 H21 5.3024 -0.0956 -1.8505 H 1 UNK 0.0278 41 H22 4.2518 0.9738 -2.7481 H 1 UNK 0.0278 @BOND 1 1 14 1 2 2 7 1 3 3 11 1 4 3 12 1 5 4 5 1 6 4 6 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 7 1 11 7 11 1 12 12 13 ar 13 12 14 ar 14 13 15 ar 15 14 17 ar 16 15 16 ar 17 15 18 1 18 16 17 ar 19 2 19 1 20 4 20 1 21 4 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 11 34 1 35 11 35 1 36 13 36 1 37 16 37 1 38 17 38 1 39 18 39 1 40 18 40 1 41 18 41 1 @MOLECULE FDBD01526 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8636 -1.6536 2.1040 O.2 1 UNK -0.2701 2 O1 1.2786 1.6178 0.3763 O.3 1 UNK -0.4914 3 O2 6.4811 -1.1602 -1.7728 O.2 1 UNK -0.3961 4 O3 7.1467 -0.6067 0.2445 O.2 1 UNK -0.1299 5 N -3.0729 -0.9243 -0.4250 N.4 1 UNK 0.2355 6 N1 0.5268 -1.2800 0.2464 N.am 1 UNK -0.3080 7 N2 6.2740 -0.6337 -0.6545 N.4 1 UNK 0.0078 8 N3 5.7656 2.1191 -1.2422 N.pl3 1 UNK -0.3561 9 C -5.1542 0.3988 -0.4859 C.3 1 UNK 0.0029 10 C1 -3.8641 0.0220 -1.2111 C.3 1 UNK -0.0287 11 C2 -0.6041 -2.0622 0.6930 C.3 1 UNK 0.0330 12 C3 -2.3615 -0.2274 0.6549 C.3 1 UNK -0.0302 13 C4 -2.1396 -1.6577 -1.2905 C.3 1 UNK -0.0302 14 C5 -1.5705 -1.2125 1.5215 C.3 1 UNK 0.0061 15 C6 -1.3414 -2.6924 -0.4909 C.3 1 UNK 0.0061 16 C7 -5.9572 1.4321 -1.2866 C.3 1 UNK -0.0417 17 C8 -6.0090 -0.8510 -0.2096 C.3 1 UNK -0.0271 18 C9 -7.2295 1.8472 -0.5414 C.3 1 UNK -0.0343 19 C10 -7.4077 -0.5243 0.2230 C.2 1 UNK -0.0875 20 C11 -7.9512 0.6930 0.0865 C.2 1 UNK -0.0879 21 C12 1.6803 -1.1417 1.0027 C.2 1 UNK 0.2479 22 C13 2.7413 -0.2832 0.4158 C.ar 1 UNK 0.0805 23 C14 2.4968 1.0597 0.1280 C.ar 1 UNK 0.1344 24 C15 3.9948 -0.8360 0.1532 C.ar 1 UNK -0.0142 25 C16 5.0040 -0.0454 -0.3969 C.ar 1 UNK 0.1430 26 C17 3.5059 1.8499 -0.4226 C.ar 1 UNK 0.0037 27 C18 4.7596 1.2974 -0.6850 C.ar 1 UNK 0.0585 28 C19 1.2429 2.7182 1.2825 C.3 1 UNK 0.0868 29 C20 -0.0991 2.7369 1.9828 C.3 1 UNK -0.0307 30 H 7.3114 -1.5522 -1.9595 H 1 UNK 0.3292 31 H1 -3.7038 -1.6026 0.0018 H 1 UNK 0.2033 32 H2 0.4758 -0.8289 -0.6272 H 1 UNK 0.1493 33 H3 6.6561 1.7456 -1.4338 H 1 UNK 0.1424 34 H4 5.5758 3.0649 -1.4387 H 1 UNK 0.1424 35 H5 -4.8859 0.8404 0.4511 H 1 UNK 0.0356 36 H6 -4.1101 -0.4253 -2.1515 H 1 UNK 0.0817 37 H7 -3.2849 0.9099 -1.3559 H 1 UNK 0.0817 38 H8 -0.2246 -2.8470 1.3134 H 1 UNK 0.0502 39 H9 -3.0732 0.2842 1.2686 H 1 UNK 0.0815 40 H10 -1.6747 0.4661 0.2165 H 1 UNK 0.0815 41 H11 -1.4603 -0.9633 -1.7392 H 1 UNK 0.0815 42 H12 -2.7042 -2.1706 -2.0409 H 1 UNK 0.0815 43 H13 -1.0097 -0.6606 2.2466 H 1 UNK 0.0335 44 H14 -2.2696 -1.8726 1.9910 H 1 UNK 0.0335 45 H15 -2.0151 -3.4368 -0.1209 H 1 UNK 0.0335 46 H16 -0.6100 -3.1204 -1.1441 H 1 UNK 0.0335 47 H17 -6.2289 1.0072 -2.2303 H 1 UNK 0.0273 48 H18 -5.3477 2.3007 -1.4240 H 1 UNK 0.0273 49 H19 -5.5380 -1.4214 0.5635 H 1 UNK 0.0312 50 H20 -6.0786 -1.3986 -1.1262 H 1 UNK 0.0312 51 H21 -7.8897 2.3237 -1.2356 H 1 UNK 0.0307 52 H22 -6.9338 2.5046 0.2494 H 1 UNK 0.0307 53 H23 -7.9787 -1.2727 0.6459 H 1 UNK 0.0569 54 H24 -8.9127 0.8431 0.4301 H 1 UNK 0.0569 55 H25 4.1756 -1.8296 0.3658 H 1 UNK 0.0649 56 H26 3.3249 2.8433 -0.6358 H 1 UNK 0.0673 57 H27 1.3785 3.6320 0.7426 H 1 UNK 0.0694 58 H28 2.0260 2.6173 2.0046 H 1 UNK 0.0694 59 H29 -0.8788 2.8379 1.2570 H 1 UNK 0.0262 60 H30 -0.1353 3.5626 2.6624 H 1 UNK 0.0262 61 H31 -0.2318 1.8234 2.5240 H 1 UNK 0.0262 @BOND 1 1 21 2 2 2 23 1 3 2 28 1 4 3 7 1 5 4 7 2 6 5 10 1 7 5 12 1 8 5 13 1 9 6 11 1 10 6 21 am 11 7 25 1 12 8 27 1 13 9 10 1 14 9 16 1 15 9 17 1 16 11 14 1 17 11 15 1 18 12 14 1 19 13 15 1 20 16 18 1 21 17 19 1 22 18 20 1 23 19 20 2 24 21 22 1 25 22 23 ar 26 22 24 ar 27 23 26 ar 28 24 25 ar 29 25 27 ar 30 26 27 ar 31 28 29 1 32 3 30 1 33 5 31 1 34 6 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 17 49 1 52 17 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 20 54 1 57 24 55 1 58 26 56 1 59 28 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 29 61 1 @MOLECULE FDBD01527 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3007 -2.4554 0.7750 O.3 1 UNK -0.4914 2 O1 -2.0590 -3.5478 -0.4471 O.3 1 UNK -0.4914 3 O2 4.9224 0.5192 -1.1465 O.3 1 UNK -0.4914 4 O3 5.1364 -1.1956 1.0299 O.3 1 UNK -0.4915 5 N -1.0528 2.6077 -1.4991 N.2 1 UNK -0.1577 6 N1 0.0976 2.0206 -0.9970 N.2 1 UNK -0.1487 7 C -2.3344 2.0306 0.5822 C.3 1 UNK 0.0245 8 C1 -2.2208 0.5405 0.3722 C.ar 1 UNK -0.0258 9 C2 -1.4721 2.5995 1.7040 C.3 1 UNK -0.0438 10 C3 -1.0862 -0.0262 -0.2271 C.ar 1 UNK 0.0102 11 C4 -2.1148 2.7044 -0.7618 C.2 1 UNK 0.0454 12 C5 -3.2944 -0.2984 0.7080 C.ar 1 UNK -0.0119 13 C6 0.1031 0.8219 -0.4953 C.2 1 UNK 0.1009 14 C7 -1.0389 -1.3984 -0.5074 C.ar 1 UNK -0.0068 15 C8 -1.6787 4.0947 1.8592 C.3 1 UNK -0.0644 16 C9 -3.2410 -1.6670 0.4406 C.ar 1 UNK 0.1618 17 C10 -2.1179 -2.2146 -0.1735 C.ar 1 UNK 0.1621 18 C11 -3.2803 3.4786 -1.3342 C.3 1 UNK -0.0239 19 C12 1.4402 0.2894 -0.0927 C.ar 1 UNK 0.0064 20 C13 2.5684 0.6568 -0.8136 C.ar 1 UNK -0.0071 21 C14 1.5359 -0.5670 0.9958 C.ar 1 UNK -0.0488 22 C15 3.8161 0.1584 -0.4385 C.ar 1 UNK 0.1621 23 C16 2.7834 -1.0654 1.3707 C.ar 1 UNK -0.0157 24 C17 3.9235 -0.7026 0.6537 C.ar 1 UNK 0.1615 25 C18 -5.3236 -2.6163 -0.2057 C.3 1 UNK 0.0790 26 C19 -0.8733 -4.0284 -1.0775 C.3 1 UNK 0.0790 27 C20 5.2818 -0.3060 -2.2529 C.3 1 UNK 0.0790 28 C21 5.8801 -0.4332 1.9785 C.3 1 UNK 0.0790 29 H -3.3186 2.2448 0.9433 H 1 UNK 0.0410 30 H1 -0.4426 2.4119 1.4807 H 1 UNK 0.0272 31 H2 -1.7555 2.1242 2.6198 H 1 UNK 0.0272 32 H3 -4.1329 0.1012 1.1578 H 1 UNK 0.0658 33 H4 -0.2054 -1.8043 -0.9609 H 1 UNK 0.0662 34 H5 -1.4004 4.5893 0.9521 H 1 UNK 0.0230 35 H6 -1.0728 4.4569 2.6633 H 1 UNK 0.0230 36 H7 -2.7086 4.2923 2.0717 H 1 UNK 0.0230 37 H8 -2.9994 3.9016 -2.2760 H 1 UNK 0.0290 38 H9 -3.5542 4.2620 -0.6588 H 1 UNK 0.0290 39 H10 -4.1122 2.8201 -1.4729 H 1 UNK 0.0290 40 H11 2.4846 1.2940 -1.6211 H 1 UNK 0.0662 41 H12 0.6900 -0.8329 1.5238 H 1 UNK 0.0625 42 H13 2.8629 -1.7026 2.1786 H 1 UNK 0.0655 43 H14 -6.0912 -3.2538 0.1808 H 1 UNK 0.0660 44 H15 -4.9062 -3.0551 -1.0878 H 1 UNK 0.0660 45 H16 -5.7409 -1.6608 -0.4459 H 1 UNK 0.0660 46 H17 -0.9557 -5.0835 -1.2351 H 1 UNK 0.0660 47 H18 -0.0294 -3.8261 -0.4515 H 1 UNK 0.0660 48 H19 -0.7452 -3.5361 -2.0188 H 1 UNK 0.0660 49 H20 6.1618 0.0856 -2.7189 H 1 UNK 0.0660 50 H21 4.4801 -0.3218 -2.9613 H 1 UNK 0.0660 51 H22 5.4731 -1.3008 -1.9085 H 1 UNK 0.0660 52 H23 6.8061 -0.9276 2.1861 H 1 UNK 0.0660 53 H24 5.3152 -0.3396 2.8824 H 1 UNK 0.0660 54 H25 6.0770 0.5395 1.5786 H 1 UNK 0.0660 @BOND 1 1 16 1 2 1 25 1 3 2 17 1 4 2 26 1 5 3 22 1 6 3 27 1 7 4 24 1 8 4 28 1 9 5 6 1 10 5 11 2 11 6 13 2 12 7 8 1 13 7 9 1 14 7 11 1 15 8 10 ar 16 8 12 ar 17 9 15 1 18 10 13 1 19 10 14 ar 20 11 18 1 21 12 16 ar 22 13 19 1 23 14 17 ar 24 16 17 ar 25 19 20 ar 26 19 21 ar 27 20 22 ar 28 21 23 ar 29 22 24 ar 30 23 24 ar 31 7 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 15 36 1 39 18 37 1 40 18 38 1 41 18 39 1 42 20 40 1 43 21 41 1 44 23 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE FDBD01528 72 78 0 0 0 SMALL GASTEIGER @ATOM 1 S 8.0833 0.1222 -0.9898 S.2 1 UNK 0.0138 2 O -4.0396 1.3063 2.2361 O.2 1 UNK -0.2748 3 O1 -4.0869 -0.7080 -1.9288 O.2 1 UNK -0.2748 4 N -3.7368 0.1678 0.2137 N.am 1 UNK -0.2414 5 N1 1.6822 -1.5476 -0.7495 N.4 1 UNK 0.2377 6 N2 4.4268 -0.7544 -0.6481 N.pl3 1 UNK -0.3040 7 N3 6.7362 -0.8071 -1.2429 N.ar 1 UNK -0.1944 8 C -6.3506 2.3597 0.4225 C.3 1 UNK -0.0289 9 C1 -6.3732 1.3874 -1.5865 C.3 1 UNK -0.0289 10 C2 -5.8877 0.9218 0.7268 C.3 1 UNK 0.0503 11 C3 -5.9030 0.2525 -0.6562 C.3 1 UNK 0.0503 12 C4 -5.7416 2.6317 -0.9559 C.3 1 UNK -0.0459 13 C5 -7.8512 2.3150 0.0768 C.3 1 UNK -0.0492 14 C6 -7.8669 1.6437 -1.3093 C.3 1 UNK -0.0492 15 C7 -4.4544 0.8345 1.1865 C.2 1 UNK 0.2259 16 C8 -4.4776 -0.1747 -0.8995 C.2 1 UNK 0.2259 17 C9 -2.3133 -0.0852 0.3257 C.3 1 UNK 0.0256 18 C10 -2.0096 -1.5861 0.3391 C.3 1 UNK -0.0171 19 C11 -0.4899 -1.8840 0.3676 C.3 1 UNK 0.0035 20 C12 -2.7149 -2.2372 1.5416 C.3 1 UNK -0.0483 21 C13 -0.2331 -3.3979 0.4621 C.3 1 UNK -0.0451 22 C14 -2.4417 -3.7352 1.6234 C.3 1 UNK -0.0527 23 C15 0.2412 -1.3217 -0.8547 C.3 1 UNK -0.0286 24 C16 -0.9474 -4.0269 1.6534 C.3 1 UNK -0.0526 25 C17 2.3693 -1.0699 -1.9568 C.3 1 UNK -0.0157 26 C18 2.2242 -0.8780 0.4399 C.3 1 UNK -0.0157 27 C19 3.8702 -1.3489 -1.8696 C.3 1 UNK 0.0538 28 C20 3.7276 -1.1329 0.5843 C.3 1 UNK 0.0538 29 C21 5.7006 -0.2306 -0.6301 C.ar 1 UNK 0.1384 30 C22 5.9581 0.9954 0.0747 C.ar 1 UNK 0.0307 31 C23 7.3082 1.3323 -0.0436 C.ar 1 UNK 0.0412 32 C24 5.1143 1.8514 0.8162 C.ar 1 UNK -0.0502 33 C25 7.8469 2.4859 0.5474 C.ar 1 UNK -0.0459 34 C26 5.6408 3.0037 1.4090 C.ar 1 UNK -0.0610 35 C27 6.9896 3.3148 1.2748 C.ar 1 UNK -0.0606 36 H 1.8415 -2.5510 -0.6595 H 1 UNK 0.2035 37 H1 -6.1135 3.0337 1.2190 H 1 UNK 0.0308 38 H2 -6.1568 1.1791 -2.6135 H 1 UNK 0.0308 39 H3 -6.5050 0.4979 1.4911 H 1 UNK 0.0404 40 H4 -6.5301 -0.6047 -0.7864 H 1 UNK 0.0404 41 H5 -4.6718 2.6100 -0.9574 H 1 UNK 0.0271 42 H6 -5.9200 3.5821 -1.4139 H 1 UNK 0.0271 43 H7 -8.2651 3.3007 0.0315 H 1 UNK 0.0268 44 H8 -8.4365 1.7933 0.8049 H 1 UNK 0.0268 45 H9 -8.4168 0.7261 -1.2861 H 1 UNK 0.0268 46 H10 -8.3393 2.2402 -2.0616 H 1 UNK 0.0268 47 H11 -1.9531 0.3506 1.2341 H 1 UNK 0.0472 48 H12 -1.8274 0.3482 -0.5234 H 1 UNK 0.0472 49 H13 -2.3830 -2.0058 -0.5716 H 1 UNK 0.0321 50 H14 -0.1022 -1.3953 1.2370 H 1 UNK 0.0356 51 H15 -3.7696 -2.0833 1.4480 H 1 UNK 0.0269 52 H16 -2.3344 -1.7833 2.4327 H 1 UNK 0.0269 53 H17 0.8191 -3.5638 0.5636 H 1 UNK 0.0270 54 H18 -0.6134 -3.8531 -0.4284 H 1 UNK 0.0270 55 H19 -2.8729 -4.2148 0.7696 H 1 UNK 0.0265 56 H20 -2.8756 -4.1076 2.5278 H 1 UNK 0.0265 57 H21 -0.1259 -1.8052 -1.7358 H 1 UNK 0.0817 58 H22 0.0628 -0.2679 -0.9053 H 1 UNK 0.0817 59 H23 -0.5334 -3.6299 2.5567 H 1 UNK 0.0265 60 H24 -0.8105 -5.0871 1.6064 H 1 UNK 0.0265 61 H25 2.2130 -0.0161 -2.0563 H 1 UNK 0.0830 62 H26 1.9720 -1.5856 -2.8060 H 1 UNK 0.0830 63 H27 1.7224 -1.2501 1.3086 H 1 UNK 0.0830 64 H28 2.0684 0.1754 0.3354 H 1 UNK 0.0830 65 H29 4.0327 -2.4064 -1.8536 H 1 UNK 0.0517 66 H30 4.3553 -0.9173 -2.7201 H 1 UNK 0.0517 67 H31 4.1078 -0.5524 1.3988 H 1 UNK 0.0517 68 H32 3.8886 -2.1741 0.7710 H 1 UNK 0.0517 69 H33 4.1123 1.6274 0.9203 H 1 UNK 0.0625 70 H34 8.8481 2.7152 0.4473 H 1 UNK 0.0629 71 H35 5.0231 3.6283 1.9506 H 1 UNK 0.0618 72 H36 7.3619 4.1690 1.7183 H 1 UNK 0.0618 @BOND 1 1 7 ar 2 1 31 ar 3 2 15 2 4 3 16 2 5 4 15 am 6 4 16 am 7 4 17 1 8 5 23 1 9 5 25 1 10 5 26 1 11 6 27 1 12 6 28 1 13 6 29 1 14 7 29 ar 15 8 10 1 16 8 12 1 17 8 13 1 18 9 11 1 19 9 12 1 20 9 14 1 21 10 11 1 22 10 15 1 23 11 16 1 24 13 14 1 25 17 18 1 26 18 19 1 27 18 20 1 28 19 21 1 29 19 23 1 30 20 22 1 31 21 24 1 32 22 24 1 33 25 27 1 34 26 28 1 35 29 30 ar 36 30 31 ar 37 30 32 ar 38 31 33 ar 39 32 34 ar 40 33 35 ar 41 34 35 ar 42 5 36 1 43 8 37 1 44 9 38 1 45 10 39 1 46 11 40 1 47 12 41 1 48 12 42 1 49 13 43 1 50 13 44 1 51 14 45 1 52 14 46 1 53 17 47 1 54 17 48 1 55 18 49 1 56 19 50 1 57 20 51 1 58 20 52 1 59 21 53 1 60 21 54 1 61 22 55 1 62 22 56 1 63 23 57 1 64 23 58 1 65 24 59 1 66 24 60 1 67 25 61 1 68 25 62 1 69 26 63 1 70 26 64 1 71 27 65 1 72 27 66 1 73 28 67 1 74 28 68 1 75 32 69 1 76 33 70 1 77 34 71 1 78 35 72 1 @MOLECULE FDBD01529 65 69 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2885 1.9614 0.6647 S.3 1 UNK -0.0858 2 F 5.0042 2.9773 0.6788 F 1 UNK -0.2025 3 F1 7.7172 2.6841 0.8443 F 1 UNK -0.2025 4 O -5.3646 1.1803 -0.0571 O.3 1 UNK -0.3714 5 O1 -4.8575 -2.4877 2.2682 O.3 1 UNK -0.3824 6 O2 -5.0605 0.1325 2.8059 O.3 1 UNK -0.3864 7 O3 -7.0204 3.3296 -0.7403 O.3 1 UNK -0.3927 8 N 2.1742 -2.3552 -1.1781 N.pl3 1 UNK -0.3236 9 N1 -2.3025 -2.3343 -0.1948 N.ar 1 UNK -0.0662 10 N2 -1.9547 -3.5421 -0.6714 N.ar 1 UNK -0.0737 11 N3 -0.6515 -3.5057 -0.9436 N.ar 1 UNK -0.1100 12 N4 1.1799 -0.3612 -0.3003 N.ar 1 UNK -0.2045 13 N5 -1.1927 -0.2190 0.2643 N.ar 1 UNK -0.1569 14 C 4.4618 -1.7941 -0.1145 C.3 1 UNK 0.0043 15 C1 3.5177 -1.7874 -1.2829 C.3 1 UNK 0.0295 16 C2 4.7358 -2.6658 -1.3050 C.3 1 UNK -0.0254 17 C3 -3.6845 -2.0621 0.1978 C.3 1 UNK 0.2179 18 C4 -3.8492 -1.6626 1.6828 C.3 1 UNK 0.1475 19 C5 -4.3431 -0.9345 -0.6223 C.3 1 UNK 0.0435 20 C6 -5.1790 -0.1521 0.3853 C.3 1 UNK 0.0935 21 C7 -4.3265 -0.2104 1.6453 C.3 1 UNK 0.1136 22 C8 5.3208 -0.6121 0.1372 C.ar 1 UNK -0.0396 23 C9 1.0559 -1.6506 -0.7007 C.ar 1 UNK 0.1577 24 C10 -1.2372 -1.4931 -0.1484 C.ar 1 UNK 0.3631 25 C11 -0.1915 -2.2578 -0.6300 C.ar 1 UNK 0.2224 26 C12 4.7488 0.6546 0.2923 C.ar 1 UNK -0.0201 27 C13 6.7091 -0.7558 0.2232 C.ar 1 UNK -0.0554 28 C14 -6.0333 1.2243 -1.3099 C.3 1 UNK 0.0712 29 C15 5.5570 1.7661 0.5309 C.ar 1 UNK 0.1587 30 C16 7.5174 0.3556 0.4616 C.ar 1 UNK -0.0233 31 C17 0.0646 0.2650 0.1504 C.ar 1 UNK 0.1960 32 C18 6.9412 1.6166 0.6156 C.ar 1 UNK 0.1584 33 C19 -6.2237 2.6723 -1.7184 C.3 1 UNK 0.0676 34 C20 -0.8519 2.7709 -0.4771 C.3 1 UNK 0.0009 35 C21 -0.8574 4.2781 -0.2476 C.3 1 UNK -0.0464 36 C22 -1.8121 4.9747 -1.2064 C.3 1 UNK -0.0645 37 H -4.5503 -3.4075 2.2898 H 1 UNK 0.2102 38 H1 -4.4806 0.0823 3.5818 H 1 UNK 0.2100 39 H2 -7.1461 4.2569 -0.9957 H 1 UNK 0.2095 40 H3 2.0450 -3.2897 -1.4596 H 1 UNK 0.1478 41 H4 -2.5541 -4.3131 -0.7965 H 1 UNK 0.2617 42 H5 4.3616 -1.9599 0.9378 H 1 UNK 0.0367 43 H6 3.1160 -1.0332 -1.9269 H 1 UNK 0.0504 44 H7 4.6310 -3.7277 -1.2259 H 1 UNK 0.0290 45 H8 5.5618 -2.7969 -1.9724 H 1 UNK 0.0290 46 H9 -4.1648 -2.9998 0.0112 H 1 UNK 0.1121 47 H10 -2.9491 -1.7749 2.2504 H 1 UNK 0.0688 48 H11 -4.9653 -1.3425 -1.3912 H 1 UNK 0.0357 49 H12 -3.6190 -0.3164 -1.1107 H 1 UNK 0.0357 50 H13 -6.1635 -0.5447 0.5318 H 1 UNK 0.0625 51 H14 -3.5206 0.4932 1.6276 H 1 UNK 0.0647 52 H15 3.7249 0.7674 0.2300 H 1 UNK 0.0650 53 H16 7.1373 -1.6879 0.1098 H 1 UNK 0.0621 54 H17 -6.9874 0.7475 -1.2241 H 1 UNK 0.0583 55 H18 -5.4506 0.7144 -2.0484 H 1 UNK 0.0583 56 H19 8.5416 0.2450 0.5240 H 1 UNK 0.0647 57 H20 -5.2706 3.1538 -1.7871 H 1 UNK 0.0580 58 H21 -6.7101 2.7179 -2.6703 H 1 UNK 0.0580 59 H22 -1.8384 2.3873 -0.3205 H 1 UNK 0.0381 60 H23 -0.5347 2.5748 -1.4800 H 1 UNK 0.0381 61 H24 0.1309 4.6585 -0.4006 H 1 UNK 0.0271 62 H25 -1.1826 4.4682 0.7539 H 1 UNK 0.0271 63 H26 -1.5004 4.7942 -2.2140 H 1 UNK 0.0230 64 H27 -1.8057 6.0273 -1.0142 H 1 UNK 0.0230 65 H28 -2.8014 4.5924 -1.0652 H 1 UNK 0.0230 @BOND 1 1 31 1 2 1 34 1 3 2 29 1 4 3 32 1 5 4 20 1 6 4 28 1 7 5 18 1 8 6 21 1 9 7 33 1 10 8 15 1 11 8 23 1 12 9 10 ar 13 9 17 1 14 9 24 ar 15 10 11 ar 16 11 25 ar 17 12 23 ar 18 12 31 ar 19 13 24 ar 20 13 31 ar 21 14 15 1 22 14 16 1 23 14 22 1 24 15 16 1 25 17 18 1 26 17 19 1 27 18 21 1 28 19 20 1 29 20 21 1 30 22 26 ar 31 22 27 ar 32 23 25 ar 33 24 25 ar 34 26 29 ar 35 27 30 ar 36 28 33 1 37 29 32 ar 38 30 32 ar 39 34 35 1 40 35 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 8 40 1 45 10 41 1 46 14 42 1 47 15 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 30 56 1 61 33 57 1 62 33 58 1 63 34 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 36 65 1 @MOLECULE FDBD01530 95 98 0 0 0 SMALL USER_CHARGES @ATOM 1 O 17.8774 -6.2200 0.2250 O.3 1 UNK -0.3405 2 O1 16.7199 -8.2907 0.1217 O.3 1 UNK -0.3412 3 O2 13.5425 -5.8386 0.1774 O.3 1 UNK -0.3408 4 O3 21.6439 -6.6723 -0.3551 O.3 1 UNK -0.3408 5 O4 20.9911 -6.2713 1.8844 O.3 1 UNK -0.3369 6 O5 24.9933 -4.3826 -0.1551 O.3 1 UNK -0.3414 7 O6 14.1649 -8.1136 1.4067 O.3 1 UNK -0.3865 8 O7 11.5717 -6.0211 -1.0750 O.3 1 UNK -0.3370 9 O8 19.3223 -8.1925 2.9899 O.3 1 UNK -0.3864 10 O9 20.6043 -9.6011 0.9142 O.3 1 UNK -0.3841 11 O10 23.2236 -6.0936 -2.5969 O.3 1 UNK -0.3865 12 O11 12.0319 -5.4133 2.5301 O.3 1 UNK -0.3841 13 O12 25.9930 -5.7950 1.4198 O.3 1 UNK -0.3654 14 O13 14.4792 -11.0703 -0.7628 O.3 1 UNK -0.3924 15 O14 9.2735 -4.6526 2.1327 O.3 1 UNK -0.3864 16 O15 8.0082 -5.9677 -0.1067 O.3 1 UNK -0.3862 17 O16 19.4439 -3.2667 2.0186 O.co2 1 UNK -0.5471 18 O17 25.3292 -2.1005 -1.8680 O.3 1 UNK -0.3924 19 O18 19.5016 -4.7136 3.7079 O.co2 1 UNK -0.5471 20 O19 14.4291 -4.6646 -2.7224 O.2 1 UNK -0.2761 21 O20 9.0847 -7.3784 -2.9273 O.co2 1 UNK -0.5471 22 O21 9.7831 -5.2731 -3.0993 O.co2 1 UNK -0.5471 23 O22 25.3675 -8.8239 1.1497 O.2 1 UNK -0.2761 24 N 15.7658 -4.8308 -0.8977 N.am 1 UNK -0.3053 25 N1 24.1843 -7.8222 -0.5036 N.am 1 UNK -0.3053 26 C 14.2502 -6.7728 -0.6478 C.3 1 UNK 0.1130 27 C1 15.6967 -6.2826 -0.8922 C.3 1 UNK 0.1026 28 C2 16.5950 -6.8592 0.2200 C.3 1 UNK 0.1808 29 C3 14.2422 -8.1885 -0.0208 C.3 1 UNK 0.1116 30 C4 18.5652 -6.4598 1.4590 C.3 1 UNK 0.1215 31 C5 15.5432 -8.9134 -0.4243 C.3 1 UNK 0.1130 32 C6 18.9633 -7.9420 1.6278 C.3 1 UNK 0.1147 33 C7 20.1450 -8.2655 0.6918 C.3 1 UNK 0.1342 34 C8 22.7846 -5.8166 -0.2139 C.3 1 UNK 0.1130 35 C9 21.3067 -7.2706 0.9021 C.3 1 UNK 0.1887 36 C10 19.8108 -5.5481 1.5091 C.3 1 UNK 0.1294 37 C11 24.0209 -6.6049 0.2698 C.3 1 UNK 0.1024 38 C12 23.0923 -5.1217 -1.5558 C.3 1 UNK 0.1116 39 C13 12.1516 -6.1707 0.2282 C.3 1 UNK 0.1887 40 C14 24.3985 -4.3041 -1.4585 C.3 1 UNK 0.1130 41 C15 11.4529 -5.2357 1.2346 C.3 1 UNK 0.1341 42 C16 25.2993 -5.7447 0.1710 C.3 1 UNK 0.1776 43 C17 15.5025 -10.3996 -0.0225 C.3 1 UNK 0.0730 44 C18 9.9540 -5.5856 1.2892 C.3 1 UNK 0.1144 45 C19 9.3670 -5.5219 -0.1335 C.3 1 UNK 0.1150 46 C20 10.1969 -6.4282 -1.0667 C.3 1 UNK 0.1290 47 C21 19.5660 -4.4320 2.4811 C.2 1 UNK 0.0731 48 C22 24.1030 -2.8335 -1.8048 C.3 1 UNK 0.0730 49 C23 15.1001 -4.1431 -1.8466 C.2 1 UNK 0.2104 50 C24 9.6484 -6.3524 -2.4623 C.2 1 UNK 0.0731 51 C25 24.8695 -8.8485 0.0357 C.2 1 UNK 0.2104 52 C26 15.2124 -2.6477 -1.7899 C.3 1 UNK 0.0122 53 C27 25.0072 -10.0785 -0.8129 C.3 1 UNK 0.0122 54 H 13.3476 -7.6582 1.6628 H 1 UNK 0.2100 55 H1 18.5701 -7.9847 3.5660 H 1 UNK 0.2100 56 H2 19.8708 -10.2217 0.7808 H 1 UNK 0.2101 57 H3 22.4052 -6.6101 -2.6621 H 1 UNK 0.2100 58 H4 12.9759 -5.1929 2.4953 H 1 UNK 0.2101 59 H5 26.7977 -5.2563 1.3646 H 1 UNK 0.2125 60 H6 14.4560 -12.0059 -0.5077 H 1 UNK 0.2095 61 H7 9.6452 -4.6950 3.0276 H 1 UNK 0.2100 62 H8 7.4915 -5.3947 0.4811 H 1 UNK 0.2100 63 H9 25.1413 -1.1742 -2.0863 H 1 UNK 0.2095 64 H10 16.2930 -4.3550 -0.2159 H 1 UNK 0.1492 65 H11 23.8007 -7.8964 -1.4072 H 1 UNK 0.1492 66 H12 13.7497 -6.8352 -1.5915 H 1 UNK 0.0644 67 H13 16.0306 -6.6198 -1.8512 H 1 UNK 0.0575 68 H14 16.1199 -6.6523 1.1562 H 1 UNK 0.0930 69 H15 13.3868 -8.7236 -0.3770 H 1 UNK 0.0647 70 H16 17.9061 -6.2316 2.2704 H 1 UNK 0.0654 71 H17 15.6044 -8.8396 -1.4900 H 1 UNK 0.0647 72 H18 18.1352 -8.5690 1.3709 H 1 UNK 0.0648 73 H19 19.8001 -8.1758 -0.3171 H 1 UNK 0.0671 74 H20 22.5547 -5.0767 0.5241 H 1 UNK 0.0644 75 H21 22.1511 -7.8081 1.2802 H 1 UNK 0.0938 76 H22 19.9750 -5.1557 0.5273 H 1 UNK 0.0686 77 H23 23.8632 -6.8631 1.2961 H 1 UNK 0.0575 78 H24 22.2809 -4.4616 -1.7814 H 1 UNK 0.0647 79 H25 12.0284 -7.1863 0.5417 H 1 UNK 0.0938 80 H26 25.0973 -4.7200 -2.1539 H 1 UNK 0.0647 81 H27 11.5751 -4.2178 0.9282 H 1 UNK 0.0671 82 H28 25.9125 -6.1392 -0.6121 H 1 UNK 0.0928 83 H29 16.4490 -10.8515 -0.2341 H 1 UNK 0.0584 84 H30 15.2930 -10.4786 1.0238 H 1 UNK 0.0584 85 H31 9.8295 -6.5720 1.6847 H 1 UNK 0.0648 86 H32 9.4003 -4.5153 -0.4948 H 1 UNK 0.0650 87 H33 10.1362 -7.4338 -0.7061 H 1 UNK 0.0686 88 H34 23.6086 -2.7831 -2.7524 H 1 UNK 0.0584 89 H35 23.4740 -2.4099 -1.0500 H 1 UNK 0.0584 90 H36 14.6452 -2.2169 -2.5884 H 1 UNK 0.0322 91 H37 16.2392 -2.3632 -1.8878 H 1 UNK 0.0322 92 H38 14.8328 -2.2968 -0.8530 H 1 UNK 0.0322 93 H39 25.5671 -10.8185 -0.2801 H 1 UNK 0.0322 94 H40 25.5169 -9.8305 -1.7204 H 1 UNK 0.0322 95 H41 24.0358 -10.4635 -1.0432 H 1 UNK 0.0322 @BOND 1 28 2 1 2 31 2 1 3 3 26 1 4 4 34 1 5 5 35 1 6 36 5 1 7 40 6 1 8 42 6 1 9 8 39 1 10 46 8 1 11 43 14 1 12 47 17 ar 13 48 18 1 14 47 19 ar 15 49 20 2 16 50 21 ar 17 50 22 ar 18 51 23 2 19 24 49 am 20 25 51 am 21 26 27 1 22 26 29 1 23 27 24 1 24 27 28 1 25 28 1 1 26 29 7 1 27 29 31 1 28 1 30 1 29 30 32 1 30 30 36 1 31 31 43 1 32 32 9 1 33 32 33 1 34 33 10 1 35 33 35 1 36 34 37 1 37 34 38 1 38 35 4 1 39 36 47 1 40 37 25 1 41 37 42 1 42 38 11 1 43 38 40 1 44 39 3 1 45 39 41 1 46 40 48 1 47 41 12 1 48 44 41 1 49 42 13 1 50 44 15 1 51 45 44 1 52 45 16 1 53 46 45 1 54 46 50 1 55 49 52 1 56 51 53 1 57 7 54 1 58 9 55 1 59 10 56 1 60 11 57 1 61 12 58 1 62 13 59 1 63 14 60 1 64 15 61 1 65 16 62 1 66 18 63 1 67 24 64 1 68 25 65 1 69 26 66 1 70 27 67 1 71 28 68 1 72 29 69 1 73 30 70 1 74 31 71 1 75 32 72 1 76 33 73 1 77 34 74 1 78 35 75 1 79 36 76 1 80 37 77 1 81 38 78 1 82 39 79 1 83 40 80 1 84 41 81 1 85 42 82 1 86 43 83 1 87 43 84 1 88 44 85 1 89 45 86 1 90 46 87 1 91 48 88 1 92 48 89 1 93 52 90 1 94 52 91 1 95 52 92 1 96 53 93 1 97 53 94 1 98 53 95 1 @MOLECULE FDBD01531 66 67 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.9735 -3.4565 -1.7704 F 1 UNK -0.1972 2 F1 2.8544 -3.6697 0.3912 F 1 UNK -0.1972 3 O -3.8262 -1.0253 0.2250 O.3 1 UNK -0.3914 4 O1 -2.4673 -3.8626 -1.4716 O.3 1 UNK -0.3911 5 O2 3.1330 -0.9044 0.7287 O.3 1 UNK -0.4857 6 O3 -1.9122 2.2699 -1.8520 O.3 1 UNK -0.4619 7 O4 -0.7187 4.2167 -1.5227 O.2 1 UNK -0.2508 8 C -1.7500 -1.7513 1.3222 C.3 1 UNK -0.0029 9 C1 -1.2189 -2.4490 0.0595 C.3 1 UNK 0.0088 10 C2 -3.2654 -1.9216 1.1768 C.3 1 UNK 0.0613 11 C3 -2.1394 -3.6720 -0.1009 C.3 1 UNK 0.0641 12 C4 -3.4167 -3.3649 0.6974 C.3 1 UNK 0.0001 13 C5 -1.3101 -0.3006 1.4432 C.3 1 UNK -0.0290 14 C6 0.2238 -2.8374 0.1524 C.2 1 UNK -0.0764 15 C7 -1.9036 0.3474 2.6583 C.2 1 UNK -0.0876 16 C8 1.1655 -2.4190 -0.7055 C.2 1 UNK -0.0163 17 C9 -2.1588 1.6606 2.7546 C.2 1 UNK -0.0879 18 C10 2.6122 -2.8038 -0.6314 C.3 1 UNK 0.3004 19 C11 -1.8808 2.6438 1.6549 C.3 1 UNK -0.0343 20 C12 3.5093 -1.5883 -0.4613 C.3 1 UNK 0.1563 21 C13 -3.0657 2.8276 0.6976 C.3 1 UNK -0.0395 22 C14 -2.8403 3.8683 -0.4013 C.3 1 UNK 0.0452 23 C15 -1.6956 3.5077 -1.3197 C.2 1 UNK 0.3073 24 C16 3.3422 0.4489 0.7541 C.ar 1 UNK 0.1208 25 C17 -0.8852 1.7849 -2.7226 C.3 1 UNK 0.0975 26 C18 4.3917 1.0065 0.0238 C.ar 1 UNK -0.0199 27 C19 2.5058 1.2699 1.5108 C.ar 1 UNK -0.0199 28 C20 0.1590 1.0443 -1.9013 C.3 1 UNK -0.0280 29 C21 -1.5091 0.8918 -3.7843 C.3 1 UNK -0.0280 30 C22 4.6052 2.3847 0.0503 C.ar 1 UNK -0.0583 31 C23 2.7193 2.6481 1.5372 C.ar 1 UNK -0.0583 32 C24 3.7690 3.2054 0.8069 C.ar 1 UNK -0.0615 33 H -3.7242 -0.1136 0.5401 H 1 UNK 0.2098 34 H1 -1.6600 -4.0562 -1.9733 H 1 UNK 0.2098 35 H2 -1.3662 -2.1723 2.2280 H 1 UNK 0.0335 36 H3 -1.2409 -1.7962 -0.7880 H 1 UNK 0.0372 37 H4 -3.7772 -1.7120 2.0928 H 1 UNK 0.0597 38 H5 -1.6602 -4.5617 0.2509 H 1 UNK 0.0600 39 H6 -4.2799 -3.4623 0.0727 H 1 UNK 0.0315 40 H7 -3.5443 -4.0423 1.5157 H 1 UNK 0.0315 41 H8 -1.6277 0.2340 0.5724 H 1 UNK 0.0311 42 H9 -0.2442 -0.2766 1.5333 H 1 UNK 0.0311 43 H10 0.5102 -3.4634 0.9212 H 1 UNK 0.0574 44 H11 -2.1288 -0.2520 3.4676 H 1 UNK 0.0569 45 H12 0.8742 -1.7889 -1.4691 H 1 UNK 0.0629 46 H13 -2.5688 2.0145 3.6330 H 1 UNK 0.0569 47 H14 -1.0394 2.2966 1.0924 H 1 UNK 0.0307 48 H15 -1.6922 3.5915 2.1145 H 1 UNK 0.0307 49 H16 4.5298 -1.9017 -0.3887 H 1 UNK 0.0761 50 H17 3.4037 -0.9374 -1.3039 H 1 UNK 0.0761 51 H18 -3.9162 3.1284 1.2729 H 1 UNK 0.0273 52 H19 -3.2048 1.8890 0.2030 H 1 UNK 0.0273 53 H20 -2.6267 4.8107 0.0583 H 1 UNK 0.0378 54 H21 -3.7299 3.9100 -0.9944 H 1 UNK 0.0378 55 H22 -0.3977 2.5971 -3.2202 H 1 UNK 0.0728 56 H23 5.0103 0.3993 -0.5362 H 1 UNK 0.0654 57 H24 1.7291 0.8576 2.0510 H 1 UNK 0.0654 58 H25 -0.3034 0.2248 -1.3919 H 1 UNK 0.0265 59 H26 0.5891 1.7127 -1.1849 H 1 UNK 0.0265 60 H27 0.9259 0.6744 -2.5493 H 1 UNK 0.0265 61 H28 -2.0046 0.0693 -3.3122 H 1 UNK 0.0265 62 H29 -0.7436 0.5218 -4.4339 H 1 UNK 0.0265 63 H30 -2.2180 1.4561 -4.3535 H 1 UNK 0.0265 64 H31 5.3818 2.7971 -0.4899 H 1 UNK 0.0619 65 H32 2.1006 3.2555 2.0970 H 1 UNK 0.0619 66 H33 3.9269 4.2251 0.8264 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 18 1 3 3 10 1 4 4 11 1 5 5 20 1 6 5 24 1 7 6 23 1 8 6 25 1 9 7 23 2 10 8 9 1 11 8 10 1 12 8 13 1 13 9 11 1 14 9 14 1 15 10 12 1 16 11 12 1 17 13 15 1 18 14 16 2 19 15 17 2 20 16 18 1 21 17 19 1 22 18 20 1 23 19 21 1 24 21 22 1 25 22 23 1 26 24 26 ar 27 24 27 ar 28 25 28 1 29 25 29 1 30 26 30 ar 31 27 31 ar 32 30 32 ar 33 31 32 ar 34 3 33 1 35 4 34 1 36 8 35 1 37 9 36 1 38 10 37 1 39 11 38 1 40 12 39 1 41 12 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 19 47 1 49 19 48 1 50 20 49 1 51 20 50 1 52 21 51 1 53 21 52 1 54 22 53 1 55 22 54 1 56 25 55 1 57 26 56 1 58 27 57 1 59 28 58 1 60 28 59 1 61 28 60 1 62 29 61 1 63 29 62 1 64 29 63 1 65 30 64 1 66 31 65 1 67 32 66 1 @MOLECULE FDBD01532 72 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2181 -2.5423 0.4425 O.3 1 UNK -0.3914 2 O1 0.4578 -2.5781 0.1807 O.2 1 UNK -0.2748 3 O2 2.3593 0.4326 1.6669 O.2 1 UNK -0.2959 4 N -0.0147 -0.2948 -0.1500 N.am 1 UNK -0.3113 5 N1 4.2491 -1.4520 -1.3822 N.4 1 UNK 0.2305 6 C -1.3663 2.2448 -0.4712 C.3 1 UNK -0.0332 7 C1 -5.7033 -0.1202 0.1468 C.3 1 UNK -0.0325 8 C2 -2.1059 0.9692 -0.2290 C.3 1 UNK -0.0172 9 C3 -4.2130 -0.1742 0.0703 C.3 1 UNK -0.0097 10 C4 -3.4982 1.0023 -0.1549 C.3 1 UNK -0.0424 11 C5 -1.4281 -0.2405 -0.0782 C.3 1 UNK 0.0288 12 C6 -2.3485 3.4484 -0.6040 C.3 1 UNK -0.0598 13 C7 -0.5299 2.1701 -1.7851 C.3 1 UNK -0.0598 14 C8 -0.3528 2.6528 0.6475 C.3 1 UNK -0.0598 15 C9 -3.5352 -1.3840 0.2213 C.3 1 UNK 0.0602 16 C10 -6.4601 -0.9840 -0.9150 C.3 1 UNK -0.0597 17 C11 -6.2257 1.3358 -0.0516 C.3 1 UNK -0.0597 18 C12 -6.2155 -0.6205 1.5323 C.3 1 UNK -0.0597 19 C13 -2.1426 -1.4171 0.1471 C.3 1 UNK -0.0078 20 C14 0.8021 -1.4122 -0.0215 C.2 1 UNK 0.2287 21 C15 2.2210 -1.0826 -0.1554 C.3 1 UNK 0.1335 22 C16 2.9359 -0.1326 0.7461 C.2 1 UNK 0.1587 23 C17 4.3834 0.1001 0.4814 C.3 1 UNK 0.0612 24 C18 2.9204 -1.6638 -1.1389 C.3 1 UNK -0.0151 25 C19 4.9995 -0.5770 -0.5881 C.3 1 UNK -0.0129 26 C20 5.1140 0.9783 1.2861 C.3 1 UNK -0.0383 27 C21 6.3583 -0.3597 -0.8364 C.3 1 UNK -0.0091 28 C22 6.4684 1.1839 1.0247 C.3 1 UNK -0.0520 29 C23 7.0887 0.5175 -0.0325 C.3 1 UNK -0.0479 30 H -5.1699 -2.3568 0.4676 H 1 UNK 0.2098 31 H1 0.4443 0.5613 -0.3101 H 1 UNK 0.1490 32 H2 4.3164 -1.1046 -2.3388 H 1 UNK 0.2017 33 H3 4.6627 -2.3591 -1.1667 H 1 UNK 0.2017 34 H4 -1.1817 0.4319 -0.1843 H 1 UNK 0.0324 35 H5 -4.2388 -1.2305 0.2389 H 1 UNK 0.0331 36 H6 -3.8475 1.4029 -1.0836 H 1 UNK 0.0272 37 H7 -3.6838 1.5758 0.7292 H 1 UNK 0.0272 38 H8 -1.4139 0.8114 -0.2737 H 1 UNK 0.0502 39 H9 -3.0752 3.2341 -1.3596 H 1 UNK 0.0235 40 H10 -1.8013 4.3272 -0.8745 H 1 UNK 0.0235 41 H11 -2.8431 3.6100 0.3310 H 1 UNK 0.0235 42 H12 -1.1675 1.8933 -2.5985 H 1 UNK 0.0235 43 H13 0.2442 1.4397 -1.6741 H 1 UNK 0.0235 44 H14 -0.0924 3.1260 -1.9842 H 1 UNK 0.0235 45 H15 -0.8649 2.7229 1.5844 H 1 UNK 0.0235 46 H16 0.0817 3.6005 0.4067 H 1 UNK 0.0235 47 H17 0.4183 1.9142 0.7169 H 1 UNK 0.0235 48 H18 -4.4615 -0.8534 0.1485 H 1 UNK 0.0597 49 H19 -6.1536 -0.6908 -1.8973 H 1 UNK 0.0235 50 H20 -7.5144 -0.8342 -0.8107 H 1 UNK 0.0235 51 H21 -6.2300 -2.0179 -0.7633 H 1 UNK 0.0235 52 H22 -5.8903 1.7094 -0.9965 H 1 UNK 0.0235 53 H23 -5.8498 1.9595 0.7323 H 1 UNK 0.0235 54 H24 -7.2954 1.3374 -0.0267 H 1 UNK 0.0235 55 H25 -5.8730 -1.6203 1.6994 H 1 UNK 0.0235 56 H26 -7.2853 -0.6033 1.5445 H 1 UNK 0.0235 57 H27 -5.8397 0.0188 2.3036 H 1 UNK 0.0235 58 H28 -1.7932 -1.8176 1.0757 H 1 UNK 0.0308 59 H29 -1.9569 -1.9907 -0.7369 H 1 UNK 0.0308 60 H30 1.6065 -0.6404 0.6007 H 1 UNK 0.0526 61 H31 5.1568 0.7036 0.9085 H 1 UNK 0.0433 62 H32 2.8238 -2.7168 -0.9751 H 1 UNK 0.0825 63 H33 2.4874 -1.1875 -1.9936 H 1 UNK 0.0825 64 H34 5.1121 -1.2210 -1.4352 H 1 UNK 0.0857 65 H35 5.0426 0.6135 2.2895 H 1 UNK 0.0274 66 H36 4.6716 1.9314 1.0839 H 1 UNK 0.0274 67 H37 6.4331 0.0069 -1.8388 H 1 UNK 0.0320 68 H38 6.7998 -1.3106 -0.6224 H 1 UNK 0.0320 69 H39 6.9983 0.9116 1.9135 H 1 UNK 0.0266 70 H40 6.5050 2.2093 0.7212 H 1 UNK 0.0266 71 H41 7.4855 1.2708 -0.6806 H 1 UNK 0.0267 72 H42 7.7847 -0.1277 0.4616 H 1 UNK 0.0267 @BOND 1 1 15 1 2 2 20 2 3 3 22 2 4 4 11 1 5 4 20 am 6 5 24 1 7 5 25 1 8 6 8 1 9 6 12 1 10 6 13 1 11 6 14 1 12 7 9 1 13 7 16 1 14 7 17 1 15 7 18 1 16 8 10 1 17 8 11 1 18 9 10 1 19 9 15 1 20 11 19 1 21 15 19 1 22 20 21 1 23 21 22 1 24 21 24 1 25 22 23 1 26 23 25 1 27 23 26 1 28 25 27 1 29 26 28 1 30 27 29 1 31 28 29 1 32 1 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 13 44 1 47 14 45 1 48 14 46 1 49 14 47 1 50 15 48 1 51 16 49 1 52 16 50 1 53 16 51 1 54 17 52 1 55 17 53 1 56 17 54 1 57 18 55 1 58 18 56 1 59 18 57 1 60 19 58 1 61 19 59 1 62 21 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 25 64 1 67 26 65 1 68 26 66 1 69 27 67 1 70 27 68 1 71 28 69 1 72 28 70 1 73 29 71 1 74 29 72 1 @MOLECULE FDBD01533 68 73 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5406 3.7102 -2.1152 O.3 1 UNK -0.4295 2 O1 3.0850 -0.8118 0.7029 O.3 1 UNK -0.4530 3 O2 0.8959 -1.1739 1.3158 O.2 1 UNK -0.2447 4 O3 5.6287 -1.9530 0.4795 O.2 1 UNK -0.3921 5 O4 -4.0992 -0.3947 3.4306 O.3 1 UNK -0.1712 6 O5 6.3467 -3.0631 -1.4364 O.2 1 UNK -0.3958 7 O6 -1.8170 -0.6302 3.4274 O.2 1 UNK -0.2165 8 O7 7.8668 -2.1435 0.0148 O.2 1 UNK -0.2021 9 N 1.1458 2.0360 -0.5552 N.4 1 UNK -0.1363 10 N1 1.1770 4.1632 0.0883 N.4 1 UNK -0.2631 11 N2 -5.0452 -0.6021 2.4473 N.4 1 UNK -0.0026 12 N3 -3.0866 -1.0869 1.5276 N.am 1 UNK -0.2294 13 C 1.5464 2.0158 0.7562 C.3 1 UNK 0.2500 14 C1 0.9697 0.8966 -1.4274 C.3 1 UNK 0.1816 15 C2 1.5581 3.3554 1.1350 C.3 1 UNK 0.1196 16 C3 -0.4338 0.3590 -1.3520 C.3 1 UNK 0.0174 17 C4 0.9373 3.3403 -0.9080 C.3 1 UNK 0.4601 18 C5 1.8891 0.9728 1.6172 C.3 1 UNK 0.1322 19 C6 -0.6492 -1.0156 -1.2535 C.3 1 UNK -0.0520 20 C7 -1.5191 1.2347 -1.3813 C.3 1 UNK -0.0520 21 C8 1.9314 3.6929 2.4469 C.3 1 UNK -0.0316 22 C9 -3.0353 -0.6387 -1.2137 C.3 1 UNK -0.0170 23 C10 2.2578 1.3267 2.9192 C.3 1 UNK -0.0412 24 C11 -1.9500 -1.5145 -1.1843 C.3 1 UNK -0.0535 25 C12 -2.8198 0.7359 -1.3121 C.3 1 UNK -0.0535 26 C13 2.2793 2.6620 3.3286 C.3 1 UNK -0.0586 27 C14 -4.3842 -1.1563 -1.1431 C.3 1 UNK -0.0027 28 C15 1.8762 -0.4211 1.2145 C.2 1 UNK 0.3461 29 C16 -5.0271 -1.3344 0.0819 C.3 1 UNK 0.0770 30 C17 0.3475 5.1012 -2.3942 C.3 1 UNK 0.0941 31 C18 -5.0427 -1.4787 -2.3297 C.3 1 UNK -0.0532 32 C19 -6.3284 -1.8351 0.1203 C.3 1 UNK -0.0460 33 C20 -4.3750 -1.0108 1.3457 C.2 1 UNK 0.3377 34 C21 -6.3440 -1.9795 -2.2912 C.3 1 UNK -0.0611 35 C22 3.1979 -2.1709 0.2675 C.3 1 UNK 0.1536 36 C23 -6.9870 -2.1577 -1.0663 C.3 1 UNK -0.0609 37 C24 -0.0883 5.2592 -3.8353 C.3 1 UNK -0.0304 38 C25 4.5637 -2.4312 -0.2574 C.ar 1 UNK 0.1871 39 C26 4.9696 -3.0587 -1.3406 C.ar 1 UNK 0.1506 40 C27 -2.8895 -0.7008 2.8429 C.2 1 UNK 0.4843 41 C28 4.2087 -3.7294 -2.4221 C.3 1 UNK -0.0027 42 C29 6.7019 -2.3693 -0.2911 C.ar 1 UNK 0.5207 43 H 1.1005 5.1447 0.0862 H 1 UNK 0.1750 44 H1 -6.0181 -0.4770 2.5313 H 1 UNK 0.5172 45 H2 -2.4032 -1.3592 0.8733 H 1 UNK 0.1780 46 H3 1.6535 0.1267 -1.1366 H 1 UNK 0.1087 47 H4 1.1565 1.2104 -2.4332 H 1 UNK 0.1087 48 H5 0.1538 -1.6635 -1.2318 H 1 UNK 0.0623 49 H6 -1.3597 2.2517 -1.4542 H 1 UNK 0.0623 50 H7 1.9488 4.6781 2.7537 H 1 UNK 0.0640 51 H8 2.5189 0.5873 3.5901 H 1 UNK 0.0628 52 H9 -2.1094 -2.5315 -1.1114 H 1 UNK 0.0624 53 H10 -3.6227 1.3838 -1.3337 H 1 UNK 0.0624 54 H11 2.5558 2.8924 4.2958 H 1 UNK 0.0618 55 H12 1.2647 5.6293 -2.2369 H 1 UNK 0.0696 56 H13 -0.4031 5.4994 -1.7439 H 1 UNK 0.0696 57 H14 -4.5672 -1.3467 -3.2361 H 1 UNK 0.0624 58 H15 -6.8040 -1.9669 1.0266 H 1 UNK 0.0626 59 H16 -6.8311 -2.2182 -3.1691 H 1 UNK 0.0618 60 H17 2.4814 -2.3548 -0.5056 H 1 UNK 0.0781 61 H18 3.0143 -2.8196 1.0984 H 1 UNK 0.0781 62 H19 -7.9498 -2.5281 -1.0379 H 1 UNK 0.0618 63 H20 0.6651 4.8597 -4.4816 H 1 UNK 0.0262 64 H21 -0.2313 6.2970 -4.0529 H 1 UNK 0.0262 65 H22 -1.0068 4.7325 -3.9900 H 1 UNK 0.0262 66 H23 4.8909 -4.1309 -3.1421 H 1 UNK 0.0309 67 H24 3.5646 -3.0198 -2.8980 H 1 UNK 0.0309 68 H25 3.6215 -4.5216 -2.0067 H 1 UNK 0.0309 @BOND 1 1 17 1 2 1 30 1 3 2 28 1 4 2 35 1 5 3 28 2 6 4 38 ar 7 4 42 ar 8 5 11 1 9 5 40 1 10 6 39 ar 11 6 42 ar 12 7 40 2 13 8 42 2 14 9 13 1 15 9 14 1 16 9 17 1 17 10 15 1 18 10 17 1 19 11 33 2 20 12 33 1 21 12 40 am 22 13 15 1 23 13 18 1 24 14 16 1 25 15 21 1 26 16 19 1 27 16 20 1 28 18 23 1 29 18 28 1 30 19 24 1 31 20 25 1 32 21 26 1 33 22 24 1 34 22 25 1 35 22 27 1 36 23 26 1 37 27 29 1 38 27 31 1 39 29 32 1 40 29 33 1 41 30 37 1 42 31 34 1 43 32 36 1 44 34 36 1 45 35 38 1 46 38 39 ar 47 39 41 1 48 10 43 1 49 11 44 1 50 12 45 1 51 14 46 1 52 14 47 1 53 19 48 1 54 20 49 1 55 21 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 26 54 1 60 30 55 1 61 30 56 1 62 31 57 1 63 32 58 1 64 34 59 1 65 35 60 1 66 35 61 1 67 36 62 1 68 37 63 1 69 37 64 1 70 37 65 1 71 41 66 1 72 41 67 1 73 41 68 1 @MOLECULE FDBD01534 120 125 0 0 0 SMALL USER_CHARGES @ATOM 1 C -9.3246 0.2393 -1.1702 C.3 1 UNK 0.0054 2 C1 -9.5761 -0.4387 0.1990 C.3 1 UNK 0.1013 3 O -8.4957 -0.1839 1.1079 O.3 1 UNK -0.3428 4 C2 -7.2736 -0.7523 0.6228 C.3 1 UNK 0.1603 5 C3 -6.8651 -0.0577 -0.6916 C.3 1 UNK 0.0036 6 C4 -7.9811 -0.2792 -1.7278 C.3 1 UNK -0.0027 7 N -10.4154 -0.0524 -2.1226 N.4 1 UNK 0.2349 8 C5 -11.6235 0.7244 -1.8062 C.3 1 UNK -0.0430 9 C6 -10.0445 0.2836 -3.5068 C.3 1 UNK -0.0430 10 C7 -10.8683 0.0867 0.8524 C.3 1 UNK -0.0333 11 O1 -6.2533 -0.5816 1.6141 O.3 1 UNK -0.3474 12 C8 -5.0472 -1.2483 1.2196 C.3 1 UNK 0.0712 13 C9 -3.9373 -0.9495 2.2493 C.3 1 UNK 0.0453 14 C10 -5.2887 -2.7720 1.1445 C.3 1 UNK -0.0257 15 C11 -2.6587 -1.6272 1.8446 C.2 1 UNK 0.1645 16 C12 -4.3727 -3.3999 0.0770 C.3 1 UNK -0.0474 17 C13 -4.0218 -4.8506 0.4654 C.3 1 UNK -0.0156 18 C14 -3.0063 -5.4304 -0.5442 C.3 1 UNK 0.1028 19 O2 -1.9408 -4.5005 -0.8069 O.3 1 UNK -0.4613 20 C15 -1.1901 -4.2179 0.2669 C.2 1 UNK 0.3079 21 O3 -1.2138 -4.8472 1.3132 O.2 1 UNK -0.2508 22 C16 -0.3092 -3.0139 0.1058 C.3 1 UNK 0.0524 23 C17 -3.7517 0.5683 2.4408 C.3 1 UNK -0.0530 24 O4 -2.3702 -2.6795 2.3886 O.2 1 UNK -0.2920 25 C18 -0.3408 0.4596 -0.2888 C.3 1 UNK -0.0120 26 C19 -2.5054 -6.8269 -0.1211 C.3 1 UNK -0.0185 27 C20 -3.6712 -7.8330 -0.1486 C.3 1 UNK -0.0619 28 C21 2.1699 0.3285 -0.7027 C.3 1 UNK -0.0171 29 C22 1.0620 0.4772 0.3552 C.3 1 UNK -0.0255 30 C23 -0.5370 -0.7872 -1.1817 C.3 1 UNK -0.0089 31 C24 0.6827 -1.2555 -1.9269 C.2 1 UNK -0.0834 32 C25 1.8993 -0.7458 -1.7177 C.2 1 UNK -0.0842 33 C26 1.8786 2.7177 -0.2525 C.3 1 UNK 0.0600 34 C27 1.3058 1.8894 0.9165 C.3 1 UNK -0.0226 35 C28 2.2858 1.7164 -1.3546 C.3 1 UNK -0.0200 36 O5 3.0230 3.4421 0.2132 O.3 1 UNK -0.3707 37 C29 2.7144 6.6551 -0.4919 C.3 1 UNK -0.0126 38 C30 2.5600 5.3372 -1.2818 C.3 1 UNK -0.0190 39 C31 3.5694 4.2555 -0.8331 C.3 1 UNK 0.0879 40 C32 4.8798 4.9096 -0.3470 C.3 1 UNK 0.1128 41 C33 4.6254 5.7684 0.9129 C.3 1 UNK 0.1130 42 C34 3.1963 6.3653 0.9444 C.3 1 UNK 0.0895 43 O6 5.8695 3.9192 -0.0468 O.3 1 UNK -0.3746 44 C35 6.2262 3.2017 -1.2326 C.3 1 UNK 0.0370 45 O7 5.6467 6.7657 1.0631 O.3 1 UNK -0.3745 46 C36 5.6373 7.6803 -0.0399 C.3 1 UNK 0.0370 47 O8 3.1383 7.5515 1.7466 O.3 1 UNK -0.3769 48 C37 3.4119 7.2348 3.1151 C.3 1 UNK 0.0369 49 C38 1.3587 7.3858 -0.4703 C.3 1 UNK -0.0599 50 C39 -1.2428 -1.8683 -0.3343 C.3 1 UNK 0.0040 51 C40 -1.7530 -1.0682 0.8261 C.2 1 UNK -0.0041 52 C41 -1.3041 0.1867 0.8282 C.2 1 UNK -0.0733 53 H -9.2909 1.3005 -1.0373 H 1 UNK 0.0877 54 H1 -9.6601 -1.4883 0.0087 H 1 UNK 0.0651 55 H2 -7.4075 -1.7963 0.4305 H 1 UNK 0.0910 56 H3 -5.9492 -0.4773 -1.0522 H 1 UNK 0.0316 57 H4 -6.7227 0.9895 -0.5242 H 1 UNK 0.0316 58 H5 -7.7416 0.2503 -2.6262 H 1 UNK 0.0322 59 H6 -8.0660 -1.3251 -1.9368 H 1 UNK 0.0322 60 H7 -10.5927 -1.0533 -2.0381 H 1 UNK 0.2031 61 H8 -11.4113 1.7688 -1.9021 H 1 UNK 0.0778 62 H9 -11.9306 0.5135 -0.8032 H 1 UNK 0.0778 63 H10 -12.4075 0.4561 -2.4832 H 1 UNK 0.0778 64 H11 -9.8614 1.3351 -3.5817 H 1 UNK 0.0778 65 H12 -10.8428 0.0127 -4.1657 H 1 UNK 0.0778 66 H13 -9.1597 -0.2528 -3.7792 H 1 UNK 0.0778 67 H14 -10.7729 1.1362 1.0380 H 1 UNK 0.0257 68 H15 -11.0341 -0.4254 1.7772 H 1 UNK 0.0257 69 H16 -11.6955 -0.0857 0.1960 H 1 UNK 0.0257 70 H17 -4.7468 -0.8947 0.2554 H 1 UNK 0.0604 71 H18 -4.2318 -1.3469 3.1981 H 1 UNK 0.0403 72 H19 -6.3107 -2.9563 0.8869 H 1 UNK 0.0290 73 H20 -5.0692 -3.2092 2.0961 H 1 UNK 0.0290 74 H21 -3.4726 -2.8263 0.0015 H 1 UNK 0.0267 75 H22 -4.8828 -3.4032 -0.8636 H 1 UNK 0.0267 76 H23 -4.9109 -5.4458 0.4568 H 1 UNK 0.0301 77 H24 -3.5916 -4.8603 1.4450 H 1 UNK 0.0301 78 H25 -3.5155 -5.5759 -1.4739 H 1 UNK 0.0733 79 H26 0.4365 -3.1946 -0.6400 H 1 UNK 0.0384 80 H27 0.2050 -2.7770 1.0137 H 1 UNK 0.0384 81 H28 -3.4554 1.0113 1.5130 H 1 UNK 0.0237 82 H29 -2.9963 0.7451 3.1777 H 1 UNK 0.0237 83 H30 -4.6745 1.0024 2.7647 H 1 UNK 0.0237 84 H31 -0.4711 1.3711 -0.8339 H 1 UNK 0.0352 85 H32 -2.1050 -6.7749 0.8698 H 1 UNK 0.0298 86 H33 -1.7457 -7.1496 -0.8019 H 1 UNK 0.0298 87 H34 -4.4336 -7.5141 0.5311 H 1 UNK 0.0231 88 H35 -3.3154 -8.7992 0.1424 H 1 UNK 0.0231 89 H36 -4.0745 -7.8846 -1.1383 H 1 UNK 0.0231 90 H37 3.0846 0.0133 -0.2456 H 1 UNK 0.0347 91 H38 1.0917 -0.3123 1.0768 H 1 UNK 0.0313 92 H39 -1.1650 -0.5195 -2.0056 H 1 UNK 0.0355 93 H40 0.5748 -2.0030 -2.6302 H 1 UNK 0.0572 94 H41 2.6880 -1.1055 -2.2777 H 1 UNK 0.0572 95 H42 1.1653 3.4187 -0.6329 H 1 UNK 0.0596 96 H43 2.0062 1.8527 1.7246 H 1 UNK 0.0293 97 H44 0.4041 2.3209 1.2981 H 1 UNK 0.0293 98 H45 1.6259 1.7931 -2.1934 H 1 UNK 0.0296 99 H46 3.2735 1.9048 -1.7204 H 1 UNK 0.0296 100 H47 3.4454 7.2757 -0.9667 H 1 UNK 0.0325 101 H48 2.7140 5.5401 -2.3210 H 1 UNK 0.0294 102 H49 1.5760 4.9604 -1.0958 H 1 UNK 0.0294 103 H50 3.7764 3.6328 -1.6782 H 1 UNK 0.0623 104 H51 5.2394 5.5338 -1.1381 H 1 UNK 0.0649 105 H52 4.6827 5.1218 1.7635 H 1 UNK 0.0649 106 H53 2.5447 5.6445 1.3925 H 1 UNK 0.0625 107 H54 6.9655 2.4655 -0.9952 H 1 UNK 0.0524 108 H55 6.6212 3.8833 -1.9567 H 1 UNK 0.0524 109 H56 5.3586 2.7198 -1.6325 H 1 UNK 0.0524 110 H57 6.4063 8.4116 0.0966 H 1 UNK 0.0524 111 H58 4.6863 8.1680 -0.0907 H 1 UNK 0.0524 112 H59 5.8123 7.1442 -0.9492 H 1 UNK 0.0524 113 H60 3.3659 8.1271 3.7038 H 1 UNK 0.0524 114 H61 4.3890 6.8058 3.1935 H 1 UNK 0.0524 115 H62 2.6854 6.5346 3.4713 H 1 UNK 0.0524 116 H63 0.6270 6.7660 0.0043 H 1 UNK 0.0233 117 H64 1.0511 7.5966 -1.4732 H 1 UNK 0.0233 118 H65 1.4562 8.3024 0.0730 H 1 UNK 0.0233 119 H66 -2.0066 -2.3875 -0.8746 H 1 UNK 0.0361 120 H67 -1.5886 0.8944 1.5234 H 1 UNK 0.0579 @BOND 1 2 1 1 2 6 1 1 3 1 7 1 4 3 2 1 5 2 10 1 6 4 3 1 7 4 5 1 8 11 4 1 9 5 6 1 10 7 8 1 11 7 9 1 12 12 11 1 13 12 13 1 14 14 12 1 15 13 15 1 16 13 23 1 17 16 14 1 18 15 24 2 19 15 51 1 20 17 16 1 21 18 17 1 22 19 18 1 23 18 26 1 24 20 19 1 25 20 21 2 26 22 20 1 27 30 25 1 28 25 52 1 29 26 27 1 30 32 28 1 31 28 35 1 32 25 29 1 33 29 28 1 34 29 34 1 35 30 31 1 36 50 30 1 37 31 32 2 38 34 33 1 39 35 33 1 40 33 36 1 41 38 37 1 42 37 42 1 43 37 49 1 44 39 38 1 45 36 39 1 46 39 40 1 47 40 41 1 48 40 43 1 49 41 42 1 50 41 45 1 51 42 47 1 52 43 44 1 53 45 46 1 54 47 48 1 55 50 22 1 56 50 51 1 57 51 52 2 58 1 53 1 59 2 54 1 60 4 55 1 61 5 56 1 62 5 57 1 63 6 58 1 64 6 59 1 65 7 60 1 66 8 61 1 67 8 62 1 68 8 63 1 69 9 64 1 70 9 65 1 71 9 66 1 72 10 67 1 73 10 68 1 74 10 69 1 75 12 70 1 76 13 71 1 77 14 72 1 78 14 73 1 79 16 74 1 80 16 75 1 81 17 76 1 82 17 77 1 83 18 78 1 84 22 79 1 85 22 80 1 86 23 81 1 87 23 82 1 88 23 83 1 89 25 84 1 90 26 85 1 91 26 86 1 92 27 87 1 93 27 88 1 94 27 89 1 95 28 90 1 96 29 91 1 97 30 92 1 98 31 93 1 99 32 94 1 100 33 95 1 101 34 96 1 102 34 97 1 103 35 98 1 104 35 99 1 105 37 100 1 106 38 101 1 107 38 102 1 108 39 103 1 109 40 104 1 110 41 105 1 111 42 106 1 112 44 107 1 113 44 108 1 114 44 109 1 115 46 110 1 116 46 111 1 117 46 112 1 118 48 113 1 119 48 114 1 120 48 115 1 121 49 116 1 122 49 117 1 123 49 118 1 124 50 119 1 125 52 120 1 @MOLECULE FDBD01535 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 I 6.7787 -0.9044 -0.3499 I 1 UNK -0.0438 2 F -5.9293 -1.1863 -1.0174 F 1 UNK -0.2489 3 O -0.4342 -1.5705 -0.2616 O.3 1 UNK -0.4676 4 O1 0.4942 -1.8754 1.8317 O.2 1 UNK -0.2503 5 N -2.0987 0.3992 -0.3568 N.4 1 UNK 0.2402 6 C -1.6194 0.6991 1.0070 C.3 1 UNK -0.0067 7 C1 -1.5458 1.5113 -1.1484 C.3 1 UNK -0.0198 8 C2 -0.1123 0.3338 1.0693 C.3 1 UNK 0.1059 9 C3 0.7224 1.0895 -0.0019 C.3 1 UNK 0.0074 10 C4 -1.8367 2.2109 1.1537 C.3 1 UNK -0.0038 11 C5 -0.0459 1.1950 -1.3445 C.3 1 UNK -0.0019 12 C6 -1.7754 2.7509 -0.2777 C.3 1 UNK -0.0045 13 C7 -3.5538 0.3080 -0.4422 C.3 1 UNK -0.0290 14 C8 2.1658 0.6140 -0.0842 C.ar 1 UNK -0.0430 15 C9 0.0296 -1.1612 0.9535 C.2 1 UNK 0.3160 16 C10 -4.0592 -0.8826 0.3708 C.3 1 UNK 0.0158 17 C11 3.0955 1.0517 0.8562 C.ar 1 UNK -0.0573 18 C12 2.5518 -0.2571 -1.1005 C.ar 1 UNK -0.0573 19 C13 -5.5705 -1.0138 0.2823 C.3 1 UNK 0.0950 20 C14 4.4183 0.6158 0.7800 C.ar 1 UNK -0.0483 21 C15 3.8747 -0.6929 -1.1765 C.ar 1 UNK -0.0483 22 C16 4.8079 -0.2565 -0.2364 C.ar 1 UNK 0.0134 23 C17 -0.3577 -2.9784 -0.5066 C.3 1 UNK 0.0817 24 H -1.7962 -0.5156 -0.6915 H 1 UNK 0.2039 25 H1 -2.1177 0.1593 1.7849 H 1 UNK 0.0859 26 H2 -1.9846 1.6598 -2.1129 H 1 UNK 0.0851 27 H3 0.2846 0.6503 2.0112 H 1 UNK 0.0476 28 H4 0.8393 2.1037 0.3184 H 1 UNK 0.0361 29 H5 -1.0663 2.6466 1.7550 H 1 UNK 0.0322 30 H6 -2.7636 2.4426 1.6353 H 1 UNK 0.0322 31 H7 0.3947 1.9740 -1.9310 H 1 UNK 0.0326 32 H8 0.0236 0.2455 -1.8328 H 1 UNK 0.0326 33 H9 -2.6946 3.2317 -0.5398 H 1 UNK 0.0322 34 H10 -1.0053 3.4831 -0.4027 H 1 UNK 0.0322 35 H11 -3.8402 0.1836 -1.4656 H 1 UNK 0.0815 36 H12 -3.9825 1.2057 -0.0480 H 1 UNK 0.0815 37 H13 -3.7810 -0.7478 1.3952 H 1 UNK 0.0342 38 H14 -3.6202 -1.7731 -0.0282 H 1 UNK 0.0342 39 H15 2.8062 1.6971 1.6077 H 1 UNK 0.0621 40 H16 1.8605 -0.5793 -1.7957 H 1 UNK 0.0621 41 H17 -5.8906 -1.8578 0.8569 H 1 UNK 0.0617 42 H18 -6.0312 -0.1283 0.6677 H 1 UNK 0.0617 43 H19 5.1088 0.9387 1.4757 H 1 UNK 0.0628 44 H20 4.1629 -1.3383 -1.9284 H 1 UNK 0.0628 45 H21 -0.7443 -3.1924 -1.4811 H 1 UNK 0.0661 46 H22 -0.9343 -3.5002 0.2284 H 1 UNK 0.0661 47 H23 0.6627 -3.2953 -0.4502 H 1 UNK 0.0661 @BOND 1 1 22 1 2 2 19 1 3 3 15 1 4 3 23 1 5 4 15 2 6 5 6 1 7 5 7 1 8 5 13 1 9 6 8 1 10 6 10 1 11 7 11 1 12 7 12 1 13 8 9 1 14 8 15 1 15 9 11 1 16 9 14 1 17 10 12 1 18 13 16 1 19 14 17 ar 20 14 18 ar 21 16 19 1 22 17 20 ar 23 18 21 ar 24 20 22 ar 25 21 22 ar 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 10 29 1 32 10 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 23 45 1 48 23 46 1 49 23 47 1 @MOLECULE FDBD01536 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3620 -1.9920 0.0052 O.3 1 UNK -0.3788 2 O1 -2.7029 0.4496 0.0062 O.2 1 UNK -0.2942 3 N 1.3507 0.5250 0.0079 N.4 1 UNK 0.2375 4 C 0.6794 -0.7221 -0.0046 C.3 1 UNK 0.0096 5 C1 -0.6764 -0.7974 0.0048 C.3 1 UNK 0.1551 6 C2 0.5955 1.6889 -0.0074 C.3 1 UNK -0.0249 7 C3 1.5167 -1.9789 -0.0145 C.3 1 UNK -0.0187 8 C4 2.8134 0.6114 0.0136 C.3 1 UNK -0.0427 9 C5 -1.4763 0.4673 0.0008 C.2 1 UNK 0.1721 10 C6 -0.7381 1.7482 -0.0120 C.3 1 UNK 0.0488 11 H -0.7298 -2.7276 0.0079 H 1 UNK 0.2106 12 H1 2.0110 -0.0463 0.5351 H 1 UNK 0.2034 13 H2 -0.3178 -0.4838 -0.3106 H 1 UNK 0.0878 14 H3 0.0725 -1.5334 0.2106 H 1 UNK 0.0730 15 H4 0.9050 2.2152 -0.8861 H 1 UNK 0.0818 16 H5 0.7959 2.0552 0.9778 H 1 UNK 0.0818 17 H6 2.4828 -1.7671 0.3938 H 1 UNK 0.0285 18 H7 1.6233 -2.3285 -1.0201 H 1 UNK 0.0285 19 H8 1.0372 -2.7316 0.5759 H 1 UNK 0.0285 20 H9 3.1269 1.3956 -0.6434 H 1 UNK 0.0778 21 H10 3.2269 -0.3182 -0.3178 H 1 UNK 0.0778 22 H11 3.1545 0.8199 1.0061 H 1 UNK 0.0778 23 H12 -1.0327 2.2796 -0.8928 H 1 UNK 0.0395 24 H13 -0.9941 2.2207 0.9133 H 1 UNK 0.0395 @BOND 1 1 5 1 2 2 9 2 3 3 4 1 4 3 6 1 5 3 8 1 6 4 5 1 7 4 7 1 8 5 9 1 9 6 10 1 10 9 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBD01537 88 93 0 0 0 SMALL GASTEIGER @ATOM 1 F 8.2393 -1.3711 3.3416 F 1 UNK -0.1690 2 F1 6.4399 -0.1555 3.5394 F 1 UNK -0.1690 3 F2 6.2947 -2.2230 2.8449 F 1 UNK -0.1690 4 F3 -1.0123 -3.5826 -1.4503 F 1 UNK -0.1659 5 F4 -2.3918 -3.7654 -3.1140 F 1 UNK -0.1659 6 F5 -1.2787 -1.9196 -2.8260 F 1 UNK -0.1659 7 O 5.8145 1.9096 1.3289 O.2 1 UNK -0.2745 8 O1 -6.1843 2.2892 -0.4230 O.2 1 UNK -0.2702 9 N -0.6748 3.1050 -0.9803 N.4 1 UNK 0.2353 10 N1 -4.2649 1.5814 0.6686 N.am 1 UNK -0.3081 11 N2 5.9456 -0.3373 0.7344 N.am 1 UNK -0.3057 12 C 4.0527 0.9537 0.0255 C.3 1 UNK 0.0977 13 C1 3.4895 2.3753 0.0046 C.3 1 UNK -0.0307 14 C2 2.1967 2.4440 -0.8018 C.3 1 UNK -0.0467 15 C3 3.0539 -0.0394 0.6166 C.ar 1 UNK -0.0204 16 C4 4.2349 0.3955 -1.3842 C.ar 1 UNK -0.0204 17 C5 -3.3560 2.4912 0.0168 C.3 1 UNK 0.0330 18 C6 1.6527 3.8736 -0.8468 C.3 1 UNK -0.0125 19 C7 0.3390 3.9405 -1.6238 C.3 1 UNK -0.0319 20 C8 -1.1827 3.7574 0.2345 C.3 1 UNK -0.0302 21 C9 -1.7656 2.8064 -1.9185 C.3 1 UNK -0.0302 22 C10 -2.2066 2.8734 0.9488 C.3 1 UNK 0.0061 23 C11 -2.8085 1.8891 -1.2775 C.3 1 UNK 0.0061 24 C12 2.7109 -1.0212 -0.3407 C.ar 1 UNK -0.0131 25 C13 3.4338 -0.7550 -1.5655 C.ar 1 UNK -0.0131 26 C14 5.3552 0.9142 0.7752 C.2 1 UNK 0.2282 27 C15 2.5048 -0.0570 1.8901 C.ar 1 UNK -0.0567 28 C16 5.0404 0.8759 -2.4058 C.ar 1 UNK -0.0567 29 C17 1.8132 -2.0293 -0.0271 C.ar 1 UNK -0.0537 30 C18 3.4345 -1.4325 -2.7745 C.ar 1 UNK -0.0537 31 C19 1.6006 -1.0729 2.2050 C.ar 1 UNK -0.0614 32 C20 5.0406 0.1927 -3.6232 C.ar 1 UNK -0.0614 33 C21 1.2580 -2.0494 1.2556 C.ar 1 UNK -0.0612 34 C22 4.2452 -0.9501 -3.8058 C.ar 1 UNK -0.0612 35 C23 7.2148 -0.6332 1.3588 C.3 1 UNK 0.1069 36 C24 -5.6223 1.5583 0.3883 C.2 1 UNK 0.2449 37 C25 -6.4280 0.5807 1.1644 C.ar 1 UNK 0.0444 38 C26 7.0396 -1.0988 2.7822 C.3 1 UNK 0.4050 39 C27 -6.1747 -0.7898 1.1070 C.ar 1 UNK -0.0058 40 C28 -7.4606 1.0660 1.9667 C.ar 1 UNK -0.0490 41 C29 -5.1085 -1.3232 0.2818 C.ar 1 UNK -0.0171 42 C30 -6.9541 -1.6748 1.8519 C.ar 1 UNK -0.0533 43 C31 -8.2399 0.1810 2.7117 C.ar 1 UNK -0.0610 44 C32 -7.9867 -1.1894 2.6543 C.ar 1 UNK -0.0611 45 C33 -4.0712 -2.0500 0.8662 C.ar 1 UNK -0.0535 46 C34 -5.1197 -1.1088 -1.0964 C.ar 1 UNK -0.0535 47 C35 -3.0449 -2.5622 0.0724 C.ar 1 UNK -0.0495 48 C36 -4.0935 -1.6209 -1.8903 C.ar 1 UNK -0.0495 49 C37 -3.0562 -2.3476 -1.3058 C.ar 1 UNK 0.0548 50 C38 -1.9589 -2.8944 -2.1549 C.3 1 UNK 0.4174 51 H -0.2450 2.2214 -0.7064 H 1 UNK 0.2033 52 H1 -3.9083 0.9533 1.3376 H 1 UNK 0.1493 53 H2 5.4783 -1.0605 0.2570 H 1 UNK 0.1490 54 H3 4.2114 3.0304 -0.4366 H 1 UNK 0.0282 55 H4 3.2775 2.6708 1.0109 H 1 UNK 0.0282 56 H5 1.4671 1.8063 -0.3480 H 1 UNK 0.0268 57 H6 2.4023 2.1262 -1.8026 H 1 UNK 0.0268 58 H7 -3.9042 3.3765 -0.2293 H 1 UNK 0.0502 59 H8 2.3725 4.5061 -1.3230 H 1 UNK 0.0317 60 H9 1.4701 4.1984 0.1562 H 1 UNK 0.0317 61 H10 -0.0039 4.9537 -1.6508 H 1 UNK 0.0814 62 H11 0.5045 3.5828 -2.6186 H 1 UNK 0.0814 63 H12 -1.6476 4.6829 -0.0344 H 1 UNK 0.0815 64 H13 -0.3602 3.9276 0.8974 H 1 UNK 0.0815 65 H14 -1.3603 2.3239 -2.7833 H 1 UNK 0.0815 66 H15 -2.2421 3.7255 -2.1889 H 1 UNK 0.0815 67 H16 -1.7214 1.9820 1.2876 H 1 UNK 0.0335 68 H17 -2.6093 3.4222 1.7744 H 1 UNK 0.0335 69 H18 -3.6162 1.7459 -1.9645 H 1 UNK 0.0335 70 H19 -2.3402 0.9556 -1.0446 H 1 UNK 0.0335 71 H20 2.7579 0.6616 2.5862 H 1 UNK 0.0621 72 H21 5.6241 1.7160 -2.2697 H 1 UNK 0.0621 73 H22 1.5607 -2.7477 -0.7236 H 1 UNK 0.0624 74 H23 2.8507 -2.2726 -2.9100 H 1 UNK 0.0624 75 H24 1.1790 -1.1067 3.1464 H 1 UNK 0.0618 76 H25 5.6322 0.5314 -4.3980 H 1 UNK 0.0618 77 H26 0.5873 -2.7919 1.5084 H 1 UNK 0.0618 78 H27 4.2594 -1.4404 -4.7138 H 1 UNK 0.0618 79 H28 7.8180 0.2506 1.3546 H 1 UNK 0.0550 80 H29 7.6840 -1.4196 0.8054 H 1 UNK 0.0550 81 H30 -7.6480 2.0799 2.0091 H 1 UNK 0.0625 82 H31 -6.7668 -2.6888 1.8094 H 1 UNK 0.0624 83 H32 -9.0038 0.5402 3.3054 H 1 UNK 0.0618 84 H33 -8.5633 -1.8442 3.2055 H 1 UNK 0.0618 85 H34 -4.0631 -2.2088 1.8859 H 1 UNK 0.0624 86 H35 -5.8873 -0.5713 -1.5287 H 1 UNK 0.0624 87 H36 -2.2774 -3.0998 0.5047 H 1 UNK 0.0623 88 H37 -4.1017 -1.4622 -2.9100 H 1 UNK 0.0623 @BOND 1 1 38 1 2 2 38 1 3 3 38 1 4 4 50 1 5 5 50 1 6 6 50 1 7 7 26 2 8 8 36 2 9 9 19 1 10 9 20 1 11 9 21 1 12 10 17 1 13 10 36 am 14 11 26 am 15 11 35 1 16 12 13 1 17 12 15 1 18 12 16 1 19 12 26 1 20 13 14 1 21 14 18 1 22 15 24 ar 23 15 27 ar 24 16 25 ar 25 16 28 ar 26 17 22 1 27 17 23 1 28 18 19 1 29 20 22 1 30 21 23 1 31 24 25 1 32 24 29 ar 33 25 30 ar 34 27 31 ar 35 28 32 ar 36 29 33 ar 37 30 34 ar 38 31 33 ar 39 32 34 ar 40 35 38 1 41 36 37 1 42 37 39 ar 43 37 40 ar 44 39 41 1 45 39 42 ar 46 40 43 ar 47 41 45 ar 48 41 46 ar 49 42 44 ar 50 43 44 ar 51 45 47 ar 52 46 48 ar 53 47 49 ar 54 48 49 ar 55 49 50 1 56 9 51 1 57 10 52 1 58 11 53 1 59 13 54 1 60 13 55 1 61 14 56 1 62 14 57 1 63 17 58 1 64 18 59 1 65 18 60 1 66 19 61 1 67 19 62 1 68 20 63 1 69 20 64 1 70 21 65 1 71 21 66 1 72 22 67 1 73 22 68 1 74 23 69 1 75 23 70 1 76 27 71 1 77 28 72 1 78 29 73 1 79 30 74 1 80 31 75 1 81 32 76 1 82 33 77 1 83 34 78 1 84 35 79 1 85 35 80 1 86 40 81 1 87 42 82 1 88 43 83 1 89 44 84 1 90 45 85 1 91 46 86 1 92 47 87 1 93 48 88 1 @MOLECULE FDBD01538 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -3.0987 2.2835 -1.9852 Cl 1 UNK -0.0827 2 Cl1 5.6627 2.0850 0.4110 Cl 1 UNK -0.0829 3 S -6.4607 -1.4577 -0.0131 S.O2 1 UNK -0.0058 4 O -6.9704 -1.3589 -1.3733 O.2 1 UNK -0.1696 5 O1 -6.3132 -2.7657 0.6104 O.2 1 UNK -0.1696 6 O2 -1.1470 2.5881 0.4312 O.2 1 UNK -0.2698 7 N -0.0377 0.5396 0.1131 N.am 1 UNK -0.2814 8 N1 5.0335 -1.0014 -1.3320 N.ar 1 UNK -0.2549 9 C -4.9266 -0.6258 0.0482 C.ar 1 UNK 0.0893 10 C1 -2.4733 0.6985 0.1450 C.ar 1 UNK 0.0554 11 C2 -4.6403 0.3802 -0.8747 C.ar 1 UNK -0.0178 12 C3 -3.9864 -0.9697 1.0195 C.ar 1 UNK -0.0361 13 C4 1.3111 0.8900 0.1819 C.ar 1 UNK 0.0344 14 C5 -3.4136 1.0424 -0.8262 C.ar 1 UNK 0.0549 15 C6 -2.7598 -0.3076 1.0678 C.ar 1 UNK -0.0464 16 C7 3.6431 0.2635 0.1017 C.ar 1 UNK 0.0204 17 C8 -1.1541 1.3773 0.2369 C.2 1 UNK 0.2497 18 C9 2.2949 -0.0877 0.0336 C.ar 1 UNK -0.0299 19 C10 -7.5252 -0.4986 1.0406 C.3 1 UNK 0.0596 20 C11 1.6755 2.2189 0.3984 C.ar 1 UNK -0.0391 21 C12 4.0074 1.5925 0.3182 C.ar 1 UNK 0.0502 22 C13 4.6336 -0.7842 -0.0591 C.ar 1 UNK 0.0724 23 C14 3.0236 2.5702 0.4666 C.ar 1 UNK -0.0410 24 C15 5.1104 -1.4886 1.0348 C.ar 1 UNK -0.0356 25 C16 6.0591 -2.4794 0.8074 C.ar 1 UNK -0.0583 26 C17 5.9565 -1.9723 -1.5141 C.ar 1 UNK 0.0283 27 C18 6.4955 -2.7320 -0.4885 C.ar 1 UNK -0.0436 28 H -0.2286 -0.4138 -0.0415 H 1 UNK 0.1551 29 H1 -5.3360 0.6345 -1.5933 H 1 UNK 0.0651 30 H2 -4.1984 -1.7139 1.7023 H 1 UNK 0.0637 31 H3 -2.0641 -0.5620 1.7863 H 1 UNK 0.0626 32 H4 2.0253 -1.0709 -0.1265 H 1 UNK 0.0643 33 H5 -8.4989 -0.9417 1.0623 H 1 UNK 0.0468 34 H6 -7.5960 0.4998 0.6623 H 1 UNK 0.0468 35 H7 -7.1211 -0.4769 2.0311 H 1 UNK 0.0468 36 H8 0.9476 2.9422 0.5081 H 1 UNK 0.0636 37 H9 3.2932 3.5534 0.6268 H 1 UNK 0.0633 38 H10 4.7721 -1.2843 1.9881 H 1 UNK 0.0639 39 H11 6.4378 -3.0251 1.5972 H 1 UNK 0.0619 40 H12 6.2795 -2.1591 -2.4763 H 1 UNK 0.0830 41 H13 7.1988 -3.4625 -0.6803 H 1 UNK 0.0633 @BOND 1 1 14 1 2 2 21 1 3 3 4 2 4 3 5 2 5 3 9 1 6 3 19 1 7 6 17 2 8 7 13 1 9 7 17 am 10 8 22 ar 11 8 26 ar 12 9 11 ar 13 9 12 ar 14 10 14 ar 15 10 15 ar 16 10 17 1 17 11 14 ar 18 12 15 ar 19 13 18 ar 20 13 20 ar 21 16 18 ar 22 16 21 ar 23 16 22 1 24 20 23 ar 25 21 23 ar 26 22 24 ar 27 24 25 ar 28 25 27 ar 29 26 27 ar 30 7 28 1 31 11 29 1 32 12 30 1 33 15 31 1 34 18 32 1 35 19 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 24 38 1 41 25 39 1 42 26 40 1 43 27 41 1 @MOLECULE FDBD01539 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 S 6.5664 2.6004 0.0345 S.3 1 UNK -0.0791 2 O -2.5513 1.0280 -3.1630 O.3 1 UNK -0.3915 3 O1 -5.5305 3.4214 2.3240 O.3 1 UNK -0.3918 4 O2 5.7440 -2.0313 -0.4278 O.2 1 UNK -0.2758 5 O3 7.2281 3.4359 -1.2002 O.3 1 UNK -0.7245 6 O4 6.9994 3.1947 1.2857 O.2 1 UNK -0.1853 7 O5 5.1615 2.3768 -0.2540 O.2 1 UNK -0.1853 8 N 5.7977 -0.2329 1.0427 N.am 1 UNK -0.3138 9 C -1.2344 -0.3451 -0.8110 C.3 1 UNK -0.0299 10 C1 -0.8402 -1.6704 -0.1180 C.3 1 UNK -0.0258 11 C2 -2.7446 -0.2463 -1.1059 C.3 1 UNK -0.0083 12 C3 -3.5165 -0.3560 0.2539 C.3 1 UNK -0.0299 13 C4 -5.0747 -0.2170 0.0723 C.3 1 UNK -0.0258 14 C5 0.6897 -1.4560 -0.0117 C.3 1 UNK -0.0328 15 C6 -5.3927 1.1159 -0.6803 C.3 1 UNK -0.0307 16 C7 -1.5644 -1.7351 1.2320 C.3 1 UNK -0.0468 17 C8 -3.0871 -1.6070 1.0661 C.3 1 UNK -0.0489 18 C9 -3.1126 1.0518 -1.8509 C.3 1 UNK 0.0589 19 C10 -0.2224 -0.2331 -1.9498 C.3 1 UNK -0.0491 20 C11 1.0690 -0.8464 -1.3788 C.3 1 UNK -0.0492 21 C12 -4.6236 1.2279 -2.0018 C.3 1 UNK -0.0232 22 C13 -5.8368 -0.2040 1.4300 C.3 1 UNK -0.0448 23 C14 -1.1696 -2.9374 -0.9470 C.3 1 UNK -0.0590 24 C15 1.5268 -2.6760 0.3452 C.3 1 UNK -0.0401 25 C16 -5.1480 2.3670 0.1888 C.3 1 UNK -0.0234 26 C17 -5.6472 -1.4127 -0.7321 C.3 1 UNK -0.0590 27 C18 -5.5605 1.0286 2.2819 C.3 1 UNK -0.0263 28 C19 -5.8922 2.3042 1.5192 C.3 1 UNK 0.0555 29 C20 3.0118 -2.5136 -0.0382 C.3 1 UNK -0.0419 30 C21 1.4187 -2.9650 1.8469 C.3 1 UNK -0.0621 31 C22 3.7074 -1.3710 0.7025 C.3 1 UNK 0.0242 32 C23 5.1849 -1.2745 0.3612 C.2 1 UNK 0.2131 33 C24 7.1990 0.0889 0.8984 C.3 1 UNK 0.0300 34 C25 7.4447 1.0891 -0.2149 C.3 1 UNK 0.0702 35 H -1.5897 0.9170 -3.1013 H 1 UNK 0.2098 36 H1 -5.7367 4.2419 1.8496 H 1 UNK 0.2098 37 H2 5.2518 0.3130 1.6537 H 1 UNK 0.1487 38 H3 -1.1582 0.5378 -0.2113 H 1 UNK 0.0310 39 H4 -3.0255 -1.0476 -1.7570 H 1 UNK 0.0331 40 H5 -3.2305 0.4849 0.8505 H 1 UNK 0.0310 41 H6 0.9127 -0.8239 0.8224 H 1 UNK 0.0309 42 H7 -6.4389 1.0779 -0.9016 H 1 UNK 0.0308 43 H8 -1.2146 -0.9362 1.8520 H 1 UNK 0.0271 44 H9 -1.3559 -2.6853 1.6776 H 1 UNK 0.0271 45 H10 -3.4477 -2.4790 0.5615 H 1 UNK 0.0268 46 H11 -3.5038 -1.5050 2.0463 H 1 UNK 0.0268 47 H12 -2.7246 1.8615 -1.2689 H 1 UNK 0.0596 48 H13 -0.0679 0.7908 -2.2193 H 1 UNK 0.0268 49 H14 -0.5518 -0.7314 -2.8376 H 1 UNK 0.0268 50 H15 1.4395 -1.6070 -2.0339 H 1 UNK 0.0268 51 H16 1.8382 -0.1096 -1.2768 H 1 UNK 0.0268 52 H17 -4.8108 2.1946 -2.4206 H 1 UNK 0.0293 53 H18 -4.9691 0.4356 -2.6325 H 1 UNK 0.0293 54 H19 -5.5471 -1.0703 1.9872 H 1 UNK 0.0271 55 H20 -6.8816 -0.1940 1.1994 H 1 UNK 0.0271 56 H21 -0.6630 -2.8894 -1.8882 H 1 UNK 0.0235 57 H22 -2.2254 -2.9908 -1.1125 H 1 UNK 0.0235 58 H23 -0.8479 -3.8068 -0.4127 H 1 UNK 0.0235 59 H24 1.1362 -3.4955 -0.2212 H 1 UNK 0.0301 60 H25 -5.4792 3.2301 -0.3500 H 1 UNK 0.0293 61 H26 -4.1007 2.4168 0.4023 H 1 UNK 0.0293 62 H27 -5.1570 -1.4713 -1.6814 H 1 UNK 0.0235 63 H28 -6.6974 -1.2722 -0.8811 H 1 UNK 0.0235 64 H29 -5.4822 -2.3197 -0.1889 H 1 UNK 0.0235 65 H30 -4.5254 1.0419 2.5528 H 1 UNK 0.0290 66 H31 -6.1760 0.9840 3.1560 H 1 UNK 0.0290 67 H32 -6.9409 2.3170 1.3070 H 1 UNK 0.0593 68 H33 3.0721 -2.3231 -1.0894 H 1 UNK 0.0272 69 H34 3.5106 -3.4193 0.2372 H 1 UNK 0.0272 70 H35 1.8128 -2.1373 2.3987 H 1 UNK 0.0233 71 H36 1.9761 -3.8477 2.0813 H 1 UNK 0.0233 72 H37 0.3917 -3.1117 2.1089 H 1 UNK 0.0233 73 H38 3.6078 -1.5330 1.7555 H 1 UNK 0.0358 74 H39 3.2423 -0.4557 0.4011 H 1 UNK 0.0358 75 H40 7.7382 -0.8092 0.6802 H 1 UNK 0.0477 76 H41 7.5313 0.5292 1.8152 H 1 UNK 0.0477 77 H42 8.4921 1.3034 -0.2597 H 1 UNK 0.0505 78 H43 7.0948 0.6545 -1.1279 H 1 UNK 0.0505 @BOND 1 1 5 1 2 1 6 2 3 1 7 2 4 1 34 1 5 2 18 1 6 3 28 1 7 4 32 2 8 8 32 am 9 8 33 1 10 9 10 1 11 9 11 1 12 9 19 1 13 10 14 1 14 10 16 1 15 10 23 1 16 11 12 1 17 11 18 1 18 12 13 1 19 12 17 1 20 13 15 1 21 13 22 1 22 13 26 1 23 14 20 1 24 14 24 1 25 15 21 1 26 15 25 1 27 16 17 1 28 18 21 1 29 19 20 1 30 22 27 1 31 24 29 1 32 24 30 1 33 25 28 1 34 27 28 1 35 29 31 1 36 31 32 1 37 33 34 1 38 2 35 1 39 3 36 1 40 8 37 1 41 9 38 1 42 11 39 1 43 12 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 25 60 1 64 25 61 1 65 26 62 1 66 26 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 28 67 1 71 29 68 1 72 29 69 1 73 30 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 33 75 1 79 33 76 1 80 34 77 1 81 34 78 1 @MOLECULE FDBD01540 34 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3384 2.0864 1.9694 O.2 1 UNK -0.2757 2 O1 4.0921 2.2253 -0.4931 O.co2 1 UNK -0.5479 3 O2 2.3663 2.2228 -1.9669 O.co2 1 UNK -0.5479 4 O3 -4.7025 0.5399 1.0551 O.co2 1 UNK -0.5479 5 O4 2.8120 -3.3365 -0.4792 O.co2 1 UNK -0.5498 6 O5 -4.4227 0.3673 -1.1896 O.co2 1 UNK -0.5479 7 O6 3.1950 -2.5268 1.6054 O.co2 1 UNK -0.5498 8 O7 -2.3002 -2.5078 0.5526 O.2 1 UNK -0.2761 9 N 0.5889 1.5035 -0.0823 N.am 1 UNK -0.3073 10 N1 -1.9031 -0.5712 -0.6774 N.am 1 UNK -0.3071 11 C 1.9749 1.5011 0.3261 C.3 1 UNK 0.0629 12 C1 2.4310 0.1400 0.8654 C.3 1 UNK -0.0241 13 C2 -1.8098 1.7474 0.1041 C.3 1 UNK 0.0476 14 C3 -2.4606 0.3757 0.2568 C.3 1 UNK 0.0708 15 C4 -0.4535 1.7978 0.7802 C.2 1 UNK 0.2156 16 C5 2.3779 -1.0254 -0.1308 C.3 1 UNK -0.0112 17 C6 2.7980 2.0027 -0.8426 C.2 1 UNK 0.0620 18 C7 -3.9413 0.4401 -0.0661 C.2 1 UNK 0.0624 19 C8 2.8260 -2.3479 0.4530 C.2 1 UNK 0.0418 20 C9 -1.8712 -1.9375 -0.4470 C.2 1 UNK 0.2104 21 C10 -1.2587 -2.6969 -1.5931 C.3 1 UNK 0.0122 22 H 0.3756 1.2855 -1.0184 H 1 UNK 0.1493 23 H1 -1.5265 -0.2301 -1.5206 H 1 UNK 0.1493 24 H2 2.1153 2.1586 1.1585 H 1 UNK 0.0560 25 H3 1.8053 -0.1100 1.6966 H 1 UNK 0.0290 26 H4 3.4639 0.2591 1.1180 H 1 UNK 0.0290 27 H5 -2.4462 2.4853 0.5462 H 1 UNK 0.0380 28 H6 -1.6718 1.9390 -0.9395 H 1 UNK 0.0380 29 H7 -2.2887 0.0755 1.2693 H 1 UNK 0.0565 30 H8 3.0124 -0.7901 -0.9596 H 1 UNK 0.0325 31 H9 1.3543 -1.1426 -0.4195 H 1 UNK 0.0325 32 H10 -1.2572 -3.7429 -1.3676 H 1 UNK 0.0322 33 H11 -0.2535 -2.3634 -1.7453 H 1 UNK 0.0322 34 H12 -1.8300 -2.5243 -2.4812 H 1 UNK 0.0322 @BOND 1 1 15 2 2 2 17 ar 3 3 17 ar 4 4 18 ar 5 5 19 ar 6 6 18 ar 7 7 19 ar 8 8 20 2 9 9 11 1 10 9 15 am 11 10 14 1 12 10 20 am 13 11 12 1 14 11 17 1 15 12 16 1 16 13 14 1 17 13 15 1 18 14 18 1 19 16 19 1 20 20 21 1 21 9 22 1 22 10 23 1 23 11 24 1 24 12 25 1 25 12 26 1 26 13 27 1 27 13 28 1 28 14 29 1 29 16 30 1 30 16 31 1 31 21 32 1 32 21 33 1 33 21 34 1 @MOLECULE FDBD01541 31 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3716 -0.9039 -0.2836 O.3 1 UNK -0.4558 2 O1 -1.6132 3.0213 0.1787 O.co2 1 UNK -0.5497 3 O2 -1.9869 1.2054 -1.1367 O.co2 1 UNK -0.5497 4 O3 -1.6468 -2.1498 1.1855 O.2 1 UNK -0.2512 5 N 2.3652 0.0287 -0.1171 N.4 1 UNK 0.2395 6 C 1.1845 0.8766 0.1895 C.3 1 UNK 0.0075 7 C1 0.0537 0.0070 0.7310 C.3 1 UNK 0.1474 8 C2 2.0056 -1.0527 -1.1447 C.3 1 UNK -0.0417 9 C3 3.5074 0.8756 -0.6937 C.3 1 UNK -0.0417 10 C4 2.8785 -0.6677 1.1501 C.3 1 UNK -0.0417 11 C5 -1.1484 0.8729 1.1062 C.3 1 UNK 0.0291 12 C6 -1.6224 1.6883 -0.0726 C.2 1 UNK 0.0454 13 C7 -1.3995 -1.7323 0.0623 C.2 1 UNK 0.3044 14 C8 -2.2062 -2.0695 -1.1549 C.3 1 UNK 0.0332 15 H 0.8586 1.3687 -0.7030 H 1 UNK 0.0852 16 H1 1.4535 1.6063 0.9244 H 1 UNK 0.0852 17 H2 0.4141 -0.5167 1.5917 H 1 UNK 0.0792 18 H3 1.6444 -0.5891 -2.0388 H 1 UNK 0.0778 19 H4 1.2463 -1.6896 -0.7414 H 1 UNK 0.0778 20 H5 2.8754 -1.6335 -1.3705 H 1 UNK 0.0778 21 H6 3.1712 1.3716 -1.5802 H 1 UNK 0.0778 22 H7 4.3361 0.2420 -0.9320 H 1 UNK 0.0778 23 H8 3.8114 1.6038 0.0289 H 1 UNK 0.0778 24 H9 2.0967 -1.2653 1.5702 H 1 UNK 0.0778 25 H10 3.1861 0.0692 1.8623 H 1 UNK 0.0778 26 H11 3.7107 -1.2926 0.9014 H 1 UNK 0.0778 27 H12 -0.8680 1.5350 1.8986 H 1 UNK 0.0363 28 H13 -1.9456 0.2301 1.4163 H 1 UNK 0.0363 29 H14 -1.7850 -1.5808 -2.0085 H 1 UNK 0.0342 30 H15 -3.2148 -1.7400 -1.0169 H 1 UNK 0.0342 31 H16 -2.1947 -3.1284 -1.3083 H 1 UNK 0.0342 @BOND 1 1 7 1 2 1 13 1 3 2 12 ar 4 3 12 ar 5 4 13 2 6 5 6 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 7 1 11 7 11 1 12 11 12 1 13 13 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 14 29 1 29 14 30 1 30 14 31 1 @MOLECULE FDBD01542 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9182 0.7955 0.2742 O.3 1 UNK -0.3863 2 O1 -2.3543 1.2577 -0.1807 O.co2 1 UNK -0.5442 3 O2 -2.2256 -0.8073 0.7760 O.co2 1 UNK -0.5442 4 N 0.1114 -1.3375 -0.3390 N.4 1 UNK 0.2352 5 C 0.5535 1.0099 -0.1840 C.3 1 UNK 0.0267 6 C1 -0.4553 -0.0282 -0.6643 C.3 1 UNK 0.0204 7 C2 1.6551 0.1931 0.4766 C.3 1 UNK 0.1003 8 C3 1.5529 -1.1490 -0.2204 C.3 1 UNK -0.0062 9 C4 -1.7559 0.0658 0.0616 C.2 1 UNK 0.0895 10 H 2.9464 1.6495 0.7333 H 1 UNK 0.2100 11 H1 -0.0964 -2.0054 -1.0814 H 1 UNK 0.2021 12 H2 -0.2842 -1.7052 0.5263 H 1 UNK 0.2021 13 H3 0.1031 1.6773 0.5207 H 1 UNK 0.0351 14 H4 0.9219 1.6194 -0.9826 H 1 UNK 0.0351 15 H5 -0.6360 0.1258 -1.7076 H 1 UNK 0.0916 16 H6 1.5504 0.1140 1.5385 H 1 UNK 0.0649 17 H7 2.0192 -1.1207 -1.1831 H 1 UNK 0.0839 18 H8 2.0435 -1.9405 0.3066 H 1 UNK 0.0839 @BOND 1 1 7 1 2 2 9 ar 3 3 9 ar 4 4 6 1 5 4 8 1 6 5 6 1 7 5 7 1 8 6 9 1 9 7 8 1 10 1 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBD01543 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0596 4.5034 0.1857 F 1 UNK -0.2055 2 O -2.5758 -3.2836 0.5996 O.3 1 UNK -0.3877 3 O1 -5.4477 -0.3948 1.8260 O.3 1 UNK -0.3913 4 O2 -4.1769 0.1814 -2.1273 O.co2 1 UNK -0.5497 5 O3 -5.5326 1.2331 -0.6394 O.co2 1 UNK -0.5497 6 N 3.6452 -1.5855 -0.3038 N.ar 1 UNK -0.2507 7 C 1.9464 -3.2384 -0.7394 C.3 1 UNK 0.0020 8 C1 1.5355 -4.1112 0.4003 C.3 1 UNK -0.0442 9 C2 2.8569 -4.3280 -0.2769 C.3 1 UNK -0.0442 10 C3 2.3220 -1.8151 -0.4658 C.ar 1 UNK 0.0527 11 C4 1.3641 -0.8334 -0.3897 C.ar 1 UNK 0.0046 12 C5 1.7685 0.4617 -0.1339 C.ar 1 UNK 0.0001 13 C6 4.0468 -0.3248 -0.0541 C.ar 1 UNK 0.0719 14 C7 3.1303 0.7435 0.0402 C.ar 1 UNK 0.0087 15 C8 -0.0565 -1.1748 -0.5774 C.2 1 UNK -0.0538 16 C9 0.7672 1.5191 -0.0503 C.ar 1 UNK -0.0165 17 C10 -0.8889 -1.5624 0.4030 C.2 1 UNK -0.0552 18 C11 -2.3470 -1.9242 0.2429 C.3 1 UNK 0.0760 19 C12 5.3994 -0.0442 0.1190 C.ar 1 UNK -0.0357 20 C13 3.5844 2.0472 0.3019 C.ar 1 UNK -0.0520 21 C14 -3.2246 -1.0012 1.1065 C.3 1 UNK 0.0032 22 C15 -4.7289 -1.2852 0.9761 C.3 1 UNK 0.0629 23 C16 5.8512 1.2518 0.3791 C.ar 1 UNK -0.0597 24 C17 4.9430 2.2992 0.4708 C.ar 1 UNK -0.0611 25 C18 0.4072 2.2148 -1.1974 C.ar 1 UNK -0.0513 26 C19 0.1858 1.8174 1.1754 C.ar 1 UNK -0.0513 27 C20 -5.2427 -1.1606 -0.4600 C.3 1 UNK 0.0130 28 C21 -0.5504 3.2259 -1.1173 C.ar 1 UNK -0.0259 29 C22 -0.7719 2.8285 1.2554 C.ar 1 UNK -0.0259 30 C23 -1.1399 3.5327 0.1091 C.ar 1 UNK 0.1234 31 C24 -5.0104 0.2077 -1.0580 C.2 1 UNK 0.0442 32 H -2.0199 -3.8596 0.0518 H 1 UNK 0.2102 33 H1 -5.1179 -0.4781 2.7344 H 1 UNK 0.2098 34 H2 1.5091 -2.9668 -1.6774 H 1 UNK 0.0364 35 H3 0.7456 -4.8217 0.2729 H 1 UNK 0.0272 36 H4 1.2198 -3.9419 1.4085 H 1 UNK 0.0272 37 H5 3.7659 -4.0859 0.2329 H 1 UNK 0.0272 38 H6 3.3413 -5.1599 -0.7441 H 1 UNK 0.0272 39 H7 -0.4408 -1.1115 -1.5331 H 1 UNK 0.0622 40 H8 -0.4953 -1.6183 1.3554 H 1 UNK 0.0598 41 H9 -2.6095 -1.7948 -0.7863 H 1 UNK 0.0638 42 H10 6.0852 -0.8126 0.0535 H 1 UNK 0.0639 43 H11 2.9067 2.8225 0.3693 H 1 UNK 0.0624 44 H12 -3.0444 0.0112 0.8106 H 1 UNK 0.0318 45 H13 -2.9586 -1.1799 2.1274 H 1 UNK 0.0318 46 H14 -4.8876 -2.3018 1.2697 H 1 UNK 0.0598 47 H15 6.8599 1.4313 0.5032 H 1 UNK 0.0618 48 H16 5.2734 3.2578 0.6629 H 1 UNK 0.0618 49 H17 0.8454 1.9851 -2.1031 H 1 UNK 0.0624 50 H18 0.4606 1.2943 2.0215 H 1 UNK 0.0624 51 H19 -6.2941 -1.3594 -0.4636 H 1 UNK 0.0350 52 H20 -4.6989 -1.8644 -1.0548 H 1 UNK 0.0350 53 H21 -0.8227 3.7470 -1.9654 H 1 UNK 0.0646 54 H22 -1.2081 3.0555 2.1627 H 1 UNK 0.0646 @BOND 1 1 30 1 2 2 18 1 3 3 22 1 4 4 31 ar 5 5 31 ar 6 6 10 ar 7 6 13 ar 8 7 8 1 9 7 9 1 10 7 10 1 11 8 9 1 12 10 11 ar 13 11 12 ar 14 11 15 1 15 12 14 ar 16 12 16 1 17 13 14 ar 18 13 19 ar 19 14 20 ar 20 15 17 2 21 16 25 ar 22 16 26 ar 23 17 18 1 24 18 21 1 25 19 23 ar 26 20 24 ar 27 21 22 1 28 22 27 1 29 23 24 ar 30 25 28 ar 31 26 29 ar 32 27 31 1 33 28 30 ar 34 29 30 ar 35 2 32 1 36 3 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 29 54 1 @MOLECULE FDBD01544 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6257 -0.0275 0.1293 N.pl3 1 UNK -0.2989 2 N1 -1.5601 0.9002 -0.0500 N.ar 1 UNK -0.1992 3 N2 -3.6961 1.8542 -0.2307 N.pl3 1 UNK -0.2836 4 N3 -1.8352 3.2821 -0.2915 N.ar 1 UNK -0.2225 5 N4 9.6049 -1.2663 -0.2526 N.1 1 UNK -0.1915 6 N5 -7.6913 -3.6249 0.1388 N.1 1 UNK -0.1909 7 C 2.0224 -0.1552 0.1995 C.ar 1 UNK 0.0383 8 C1 2.7755 -0.3361 -0.9667 C.ar 1 UNK -0.0285 9 C2 2.6764 -0.1041 1.4360 C.ar 1 UNK -0.0285 10 C3 4.8068 -0.4118 0.3390 C.ar 1 UNK -0.0238 11 C4 4.1627 -0.4639 -0.8972 C.ar 1 UNK -0.0499 12 C5 4.0636 -0.2320 1.5055 C.ar 1 UNK -0.0499 13 C6 2.1136 -0.3963 -2.3051 C.3 1 UNK -0.0379 14 C7 1.9059 0.0872 2.7022 C.3 1 UNK -0.0379 15 C8 -0.2257 1.0955 -0.0140 C.ar 1 UNK 0.1280 16 C9 6.2536 -0.5445 0.4122 C.2 1 UNK -0.0444 17 C10 0.3706 2.3363 -0.1097 C.ar 1 UNK -0.0033 18 C11 -2.2982 2.0200 -0.1887 C.ar 1 UNK 0.2212 19 C12 -4.5258 0.7162 -0.1542 C.ar 1 UNK 0.0336 20 C13 -0.4922 3.4042 -0.2481 C.ar 1 UNK 0.0344 21 C14 -5.8056 0.8213 0.3906 C.ar 1 UNK -0.0393 22 C15 -4.0661 -0.5147 -0.6223 C.ar 1 UNK -0.0393 23 C16 7.0451 -1.0876 -0.5398 C.2 1 UNK 0.0159 24 C17 -6.6256 -0.3043 0.4671 C.ar 1 UNK -0.0426 25 C18 -4.8862 -1.6404 -0.5457 C.ar 1 UNK -0.0426 26 C19 -6.1660 -1.5353 -0.0010 C.ar 1 UNK 0.0519 27 C20 8.4543 -1.1848 -0.3791 C.1 1 UNK 0.0914 28 C21 -7.0072 -2.6877 0.0761 C.1 1 UNK 0.0992 29 H 0.1452 -0.8845 0.1918 H 1 UNK 0.1536 30 H1 -4.1916 2.6987 -0.3337 H 1 UNK 0.1550 31 H2 4.7125 -0.5970 -1.7603 H 1 UNK 0.0627 32 H3 4.5401 -0.1936 2.4201 H 1 UNK 0.0627 33 H4 1.0564 -0.2829 -2.1856 H 1 UNK 0.0278 34 H5 2.3214 -1.3405 -2.7636 H 1 UNK 0.0278 35 H6 2.4890 0.3913 -2.9244 H 1 UNK 0.0278 36 H7 0.8631 0.1674 2.4765 H 1 UNK 0.0278 37 H8 2.2353 0.9815 3.1885 H 1 UNK 0.0278 38 H9 2.0677 -0.7503 3.3481 H 1 UNK 0.0278 39 H10 6.7162 -0.1934 1.2653 H 1 UNK 0.0630 40 H11 1.3950 2.4576 -0.0797 H 1 UNK 0.0667 41 H12 -0.0871 4.3504 -0.3227 H 1 UNK 0.0832 42 H13 -6.1457 1.7320 0.7371 H 1 UNK 0.0636 43 H14 -3.1192 -0.5925 -1.0253 H 1 UNK 0.0636 44 H15 6.6140 -1.4417 -1.4080 H 1 UNK 0.0733 45 H16 -7.5725 -0.2264 0.8701 H 1 UNK 0.0631 46 H17 -4.5461 -2.5511 -0.8921 H 1 UNK 0.0631 @BOND 1 1 7 1 2 1 15 1 3 2 15 ar 4 2 18 ar 5 3 18 1 6 3 19 1 7 4 18 ar 8 4 20 ar 9 5 27 3 10 6 28 3 11 7 8 ar 12 7 9 ar 13 8 11 ar 14 8 13 1 15 9 12 ar 16 9 14 1 17 10 11 ar 18 10 12 ar 19 10 16 1 20 15 17 ar 21 16 23 2 22 17 20 ar 23 19 21 ar 24 19 22 ar 25 21 24 ar 26 22 25 ar 27 23 27 1 28 24 26 ar 29 25 26 ar 30 26 28 1 31 1 29 1 32 3 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 14 38 1 41 16 39 1 42 17 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 25 46 1 @MOLECULE FDBD01545 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.3827 0.9514 2.6113 Cl 1 UNK -0.0801 2 Cl1 -3.7086 1.7695 -2.6109 Cl 1 UNK -0.0831 3 F -0.7524 3.3547 2.1900 F 1 UNK -0.2039 4 O -3.3546 -0.7214 -0.8802 O.3 1 UNK -0.4810 5 N 3.1450 -0.8210 -0.1106 N.4 1 UNK -0.1117 6 N1 6.8931 1.2551 -0.2046 N.4 1 UNK 0.2273 7 N2 3.5334 -2.1014 -0.2132 N.4 1 UNK -0.1696 8 N3 -1.9139 -3.7158 0.6449 N.3 1 UNK -0.2364 9 N4 -4.1774 -3.1226 0.2446 N.3 1 UNK -0.3402 10 C 4.1533 0.2441 -0.1041 C.3 1 UNK 0.1933 11 C1 4.9524 0.3128 -1.4150 C.3 1 UNK 0.0522 12 C2 5.1027 0.1550 1.1009 C.3 1 UNK 0.0522 13 C3 6.0043 1.4202 -1.3555 C.3 1 UNK -0.0274 14 C4 6.1485 1.2689 1.0553 C.3 1 UNK -0.0274 15 C5 1.7967 -0.6541 -0.0195 C.3 1 UNK 0.2055 16 C6 1.2612 -1.9181 -0.0664 C.3 1 UNK 0.0704 17 C7 2.3767 -2.7687 -0.1856 C.3 1 UNK 0.0738 18 C8 -0.1389 -2.2016 0.0006 C.3 1 UNK 0.0111 19 C9 -1.0806 -1.2986 -0.4853 C.3 1 UNK -0.0071 20 C10 -0.6061 -3.3860 0.5514 C.3 1 UNK 0.0379 21 C11 -2.4352 -1.6021 -0.4068 C.3 1 UNK 0.1613 22 C12 -3.8537 0.2550 0.0347 C.3 1 UNK 0.1253 23 C13 -2.7967 -2.8128 0.1621 C.3 1 UNK 0.1583 24 C14 -2.9624 1.4736 -0.0018 C.3 1 UNK 0.0318 25 C15 -5.2981 0.5909 -0.3195 C.3 1 UNK -0.0234 26 C16 -2.2627 1.8469 1.1386 C.3 1 UNK 0.0841 27 C17 -2.8524 2.2068 -1.1765 C.3 1 UNK 0.0492 28 C18 -1.4393 2.9723 1.1038 C.3 1 UNK 0.1421 29 C19 -2.0291 3.3323 -1.2113 C.3 1 UNK -0.0402 30 C20 -1.3226 3.7150 -0.0712 C.3 1 UNK -0.0236 31 H 7.5708 2.0174 -0.1973 H 1 UNK 0.2013 32 H1 7.3616 0.3530 -0.2892 H 1 UNK 0.2013 33 H2 4.4468 -2.4607 -0.2900 H 1 UNK 0.2359 34 H3 -4.4677 -3.9747 0.6432 H 1 UNK 0.1438 35 H4 -4.8460 -2.4857 -0.0967 H 1 UNK 0.1438 36 H5 3.5987 1.1547 -0.0139 H 1 UNK 0.1095 37 H6 4.2811 0.5104 -2.2245 H 1 UNK 0.0383 38 H7 5.4496 -0.6233 -1.5616 H 1 UNK 0.0383 39 H8 5.5994 -0.7926 1.0862 H 1 UNK 0.0383 40 H9 4.5282 0.2621 1.9972 H 1 UNK 0.0383 41 H10 6.5879 1.3938 -2.2520 H 1 UNK 0.0816 42 H11 5.4988 2.3581 -1.2572 H 1 UNK 0.0816 43 H12 5.6554 2.2130 1.1573 H 1 UNK 0.0816 44 H13 6.8409 1.1120 1.8559 H 1 UNK 0.0816 45 H14 1.2836 0.2371 0.0669 H 1 UNK 0.1407 46 H15 2.3081 -3.7967 -0.2452 H 1 UNK 0.0870 47 H16 -0.7739 -0.4060 -0.9028 H 1 UNK 0.0662 48 H17 0.0888 -4.0580 0.9127 H 1 UNK 0.0836 49 H18 -3.8451 -0.1276 1.0339 H 1 UNK 0.0782 50 H19 -5.3403 0.9773 -1.3164 H 1 UNK 0.0269 51 H20 -5.6714 1.3250 0.3636 H 1 UNK 0.0269 52 H21 -5.8963 -0.2938 -0.2543 H 1 UNK 0.0269 53 H22 -1.9427 3.8818 -2.0806 H 1 UNK 0.0633 54 H23 -0.7135 4.5477 -0.0969 H 1 UNK 0.0647 @BOND 1 1 26 1 2 2 27 1 3 3 28 1 4 4 21 1 5 4 22 1 6 5 7 1 7 5 10 1 8 5 15 1 9 6 13 1 10 6 14 1 11 7 17 1 12 8 20 1 13 8 23 1 14 9 23 1 15 10 11 1 16 10 12 1 17 11 13 1 18 12 14 1 19 15 16 1 20 16 17 1 21 16 18 1 22 18 19 1 23 18 20 1 24 19 21 1 25 21 23 1 26 22 24 1 27 22 25 1 28 24 26 1 29 24 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 17 46 1 50 19 47 1 51 20 48 1 52 22 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 29 53 1 57 30 54 1 @MOLECULE FDBD01546 106 112 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.5480 -0.7114 -0.6380 C.ar 1 UNK -0.0546 2 C1 -6.7896 -1.3201 -0.4417 C.ar 1 UNK -0.0199 3 C2 -7.1082 -1.8541 0.8087 C.ar 1 UNK 0.1171 4 C3 -6.1976 -1.7502 1.8628 C.ar 1 UNK -0.0167 5 C4 -4.9560 -1.1389 1.6695 C.ar 1 UNK -0.0405 6 C5 -4.6199 -0.6385 0.4052 C.ar 1 UNK -0.0406 7 C6 -3.2448 -0.0200 0.1494 C.3 1 UNK -0.0125 8 C7 -4.0111 -1.0446 2.8710 C.3 1 UNK -0.0270 9 C8 -2.6019 -0.5200 2.5197 C.3 1 UNK -0.0454 10 C9 -2.6879 0.5941 1.4579 C.3 1 UNK -0.0305 11 C10 -1.8943 1.6503 -1.2438 C.3 1 UNK -0.0434 12 C11 -3.2904 1.0336 -0.9855 C.3 1 UNK -0.0453 13 C12 -1.3926 2.2726 0.0737 C.3 1 UNK 0.0081 14 C13 0.0513 2.8036 0.0594 C.3 1 UNK 0.1087 15 C14 -1.2904 1.1791 1.1508 C.3 1 UNK -0.0288 16 C15 -0.5725 1.9113 2.2984 C.3 1 UNK -0.0460 17 C16 0.4155 2.8536 1.5655 C.3 1 UNK -0.0149 18 O -8.3286 -2.4891 1.0035 O.3 1 UNK -0.5068 19 C17 -2.3450 3.4127 0.5010 C.3 1 UNK -0.0559 20 O1 0.1268 4.0997 -0.5557 O.3 1 UNK -0.4608 21 C18 1.3798 4.5424 -0.7343 C.2 1 UNK 0.3074 22 O2 1.5645 5.6502 -1.2117 O.2 1 UNK -0.2508 23 C19 2.5400 3.6582 -0.3470 C.3 1 UNK 0.0449 24 C20 3.8978 4.3411 -0.6006 C.3 1 UNK -0.0432 25 C21 5.0315 3.4076 -0.1385 C.3 1 UNK -0.0554 26 C22 6.3895 4.0918 -0.3808 C.3 1 UNK -0.0653 27 C23 -7.2638 -5.2324 -1.0655 C.3 1 UNK -0.0205 28 C24 -7.9200 -5.9981 -2.2326 C.3 1 UNK 0.0139 29 C25 -8.2068 -7.4152 -1.8230 C.2 1 UNK 0.1567 30 C26 -7.2534 -8.1404 -0.9696 C.2 1 UNK -0.0158 31 C27 -6.2706 -7.4925 -0.3381 C.2 1 UNK -0.0409 32 C28 -6.1419 -6.0276 -0.4490 C.2 1 UNK -0.0442 33 C29 -5.0479 -5.4022 0.0011 C.2 1 UNK -0.0627 34 C30 -5.2902 -8.2608 0.4979 C.3 1 UNK -0.0268 35 C31 -3.8919 -7.6535 0.2836 C.3 1 UNK -0.0422 36 C32 -3.8785 -6.1444 0.6185 C.3 1 UNK -0.0156 37 C33 -3.5830 -3.3608 -0.5489 C.3 1 UNK -0.0410 38 C34 -4.9530 -3.8972 -0.0830 C.3 1 UNK -0.0303 39 C35 -2.5594 -5.5462 0.0750 C.3 1 UNK -0.0264 40 C36 -2.4911 -4.0277 0.3057 C.3 1 UNK 0.0013 41 C37 -1.2673 -6.0475 0.7471 C.3 1 UNK -0.0464 42 C38 -0.2553 -4.8887 0.5626 C.3 1 UNK -0.0222 43 C39 -1.0275 -3.7034 -0.0637 C.3 1 UNK 0.0844 44 O3 -9.2320 -7.9621 -2.1938 O.2 1 UNK -0.2927 45 C40 -2.7134 -3.6795 1.7947 C.3 1 UNK -0.0566 46 O4 -0.5863 -2.4676 0.5092 O.3 1 UNK -0.3870 47 C41 -0.7877 -3.7129 -1.5897 C.3 1 UNK 0.0641 48 C42 -1.2927 -2.4930 -2.2111 C.1 1 UNK 0.0654 49 N -1.6944 -1.5245 -2.7026 N.1 1 UNK -0.1965 50 H -5.3137 -0.3122 -1.5604 H 1 UNK 0.0622 51 H1 -7.4684 -1.3750 -1.2171 H 1 UNK 0.0654 52 H2 -6.4436 -2.1277 2.7912 H 1 UNK 0.0657 53 H3 -2.5858 -0.7984 -0.1742 H 1 UNK 0.0352 54 H4 -3.9104 -2.0206 3.2977 H 1 UNK 0.0313 55 H5 -4.4435 -0.3411 3.5514 H 1 UNK 0.0313 56 H6 -2.0117 -1.3262 2.1367 H 1 UNK 0.0271 57 H7 -2.1518 -0.1201 3.4042 H 1 UNK 0.0271 58 H8 -3.3193 1.3733 1.8308 H 1 UNK 0.0310 59 H9 -1.9660 2.4064 -1.9975 H 1 UNK 0.0272 60 H10 -1.2133 0.8965 -1.5798 H 1 UNK 0.0272 61 H11 -3.6341 0.5632 -1.8830 H 1 UNK 0.0271 62 H12 -3.9542 1.8184 -0.6884 H 1 UNK 0.0271 63 H13 0.7227 2.1959 -0.5105 H 1 UNK 0.0739 64 H14 -0.7419 0.2996 0.8851 H 1 UNK 0.0310 65 H15 -0.0482 1.2198 2.9243 H 1 UNK 0.0269 66 H16 -1.2461 2.4350 2.9441 H 1 UNK 0.0269 67 H17 0.3146 3.8525 1.9356 H 1 UNK 0.0301 68 H18 1.4280 2.5466 1.7253 H 1 UNK 0.0301 69 H19 -8.9389 -2.5584 0.2959 H 1 UNK 0.2921 70 H20 -3.3518 3.0506 0.5133 H 1 UNK 0.0236 71 H21 -2.2657 4.2228 -0.1935 H 1 UNK 0.0236 72 H22 -2.0767 3.7538 1.4790 H 1 UNK 0.0236 73 H23 2.4941 2.7570 -0.9219 H 1 UNK 0.0377 74 H24 2.4639 3.4541 0.7006 H 1 UNK 0.0377 75 H25 3.9444 5.2586 -0.0520 H 1 UNK 0.0270 76 H26 4.0060 4.5464 -1.6451 H 1 UNK 0.0270 77 H27 4.9888 2.4931 -0.6924 H 1 UNK 0.0263 78 H28 4.9185 3.1979 0.9046 H 1 UNK 0.0263 79 H29 6.5022 4.3013 -1.4240 H 1 UNK 0.0230 80 H30 7.1779 3.4433 -0.0601 H 1 UNK 0.0230 81 H31 6.4321 5.0062 0.1733 H 1 UNK 0.0230 82 H32 -8.0037 -5.0365 -0.3178 H 1 UNK 0.0317 83 H33 -6.8590 -4.3184 -1.4472 H 1 UNK 0.0317 84 H34 -7.2569 -5.9996 -3.0724 H 1 UNK 0.0348 85 H35 -8.8386 -5.5164 -2.4954 H 1 UNK 0.0348 86 H36 -7.3448 -9.1622 -0.8573 H 1 UNK 0.0655 87 H37 -5.2879 -9.2885 0.1999 H 1 UNK 0.0313 88 H38 -5.5625 -8.2038 1.5311 H 1 UNK 0.0313 89 H39 -3.6071 -7.7862 -0.7392 H 1 UNK 0.0274 90 H40 -3.2040 -8.1505 0.9352 H 1 UNK 0.0274 91 H41 -3.9578 -6.0354 1.6800 H 1 UNK 0.0349 92 H42 -3.5464 -2.2993 -0.4197 H 1 UNK 0.0275 93 H43 -3.4307 -3.5842 -1.5842 H 1 UNK 0.0275 94 H44 -5.6965 -3.5547 -0.7720 H 1 UNK 0.0310 95 H45 -5.0982 -3.5299 0.9114 H 1 UNK 0.0310 96 H46 -2.5929 -5.8477 -0.9511 H 1 UNK 0.0313 97 H47 -0.9138 -6.9373 0.2694 H 1 UNK 0.0269 98 H48 -1.4160 -6.2960 1.7772 H 1 UNK 0.0269 99 H49 0.5376 -5.1943 -0.0876 H 1 UNK 0.0293 100 H50 0.1764 -4.6080 1.5006 H 1 UNK 0.0293 101 H51 -3.7250 -3.8994 2.0652 H 1 UNK 0.0236 102 H52 -2.5209 -2.6385 1.9501 H 1 UNK 0.0236 103 H53 -2.0482 -4.2595 2.3998 H 1 UNK 0.0236 104 H54 -0.7446 -2.4801 1.4661 H 1 UNK 0.2102 105 H55 -1.2900 -4.5557 -2.0166 H 1 UNK 0.0446 106 H56 0.2659 -3.7720 -1.7666 H 1 UNK 0.0446 @BOND 1 1 2 ar 2 6 1 ar 3 2 3 ar 4 4 3 ar 5 3 18 1 6 5 4 ar 7 6 5 ar 8 5 8 1 9 7 6 1 10 7 10 1 11 9 8 1 12 10 9 1 13 10 15 1 14 12 11 1 15 11 13 1 16 12 7 1 17 13 15 1 18 13 19 1 19 13 14 1 20 14 17 1 21 14 20 1 22 15 16 1 23 16 17 1 24 20 21 1 25 21 22 2 26 21 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 27 28 1 31 32 27 1 32 28 29 1 33 30 29 1 34 29 44 2 35 31 30 2 36 31 34 1 37 32 31 1 38 33 32 2 39 33 36 1 40 35 34 1 41 36 35 1 42 36 39 1 43 38 37 1 44 37 40 1 45 38 33 1 46 39 41 1 47 40 39 1 48 40 43 1 49 40 45 1 50 41 42 1 51 42 43 1 52 43 46 1 53 43 47 1 54 47 48 1 55 48 49 3 56 1 50 1 57 2 51 1 58 4 52 1 59 7 53 1 60 8 54 1 61 8 55 1 62 9 56 1 63 9 57 1 64 10 58 1 65 11 59 1 66 11 60 1 67 12 61 1 68 12 62 1 69 14 63 1 70 15 64 1 71 16 65 1 72 16 66 1 73 17 67 1 74 17 68 1 75 18 69 1 76 19 70 1 77 19 71 1 78 19 72 1 79 23 73 1 80 23 74 1 81 24 75 1 82 24 76 1 83 25 77 1 84 25 78 1 85 26 79 1 86 26 80 1 87 26 81 1 88 27 82 1 89 27 83 1 90 28 84 1 91 28 85 1 92 30 86 1 93 34 87 1 94 34 88 1 95 35 89 1 96 35 90 1 97 36 91 1 98 37 92 1 99 37 93 1 100 38 94 1 101 38 95 1 102 39 96 1 103 41 97 1 104 41 98 1 105 42 99 1 106 42 100 1 107 45 101 1 108 45 102 1 109 45 103 1 110 46 104 1 111 47 105 1 112 47 106 1 @MOLECULE FDBD01547 72 76 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7817 -0.1842 -0.9120 O.3 1 UNK -0.4500 2 O1 4.6139 2.5098 0.6977 O.2 1 UNK -0.2934 3 O2 5.9519 0.2912 -0.2788 O.2 1 UNK -0.2511 4 O3 -3.4475 -5.7537 -1.2233 O.2 1 UNK -0.2927 5 N -4.1820 4.3140 0.1882 N.pl3 1 UNK -0.3360 6 C 1.7399 0.5063 0.3221 C.3 1 UNK 0.0190 7 C1 1.6284 -0.8879 0.9756 C.3 1 UNK -0.0249 8 C2 3.2849 0.5984 0.1692 C.3 1 UNK 0.1759 9 C3 0.1952 -1.2665 1.3645 C.3 1 UNK -0.0150 10 C4 0.9250 0.4515 -0.9805 C.3 1 UNK -0.0327 11 C5 2.6859 -0.8482 2.0770 C.3 1 UNK -0.0450 12 C6 3.8319 -0.0089 1.4802 C.3 1 UNK -0.0049 13 C7 -0.5570 -0.0040 -0.8035 C.3 1 UNK 0.0067 14 C8 -0.7229 -1.2256 0.1245 C.2 1 UNK -0.0553 15 C9 1.2402 1.6618 1.2280 C.3 1 UNK -0.0552 16 C10 0.1855 -2.6252 2.0886 C.3 1 UNK -0.0422 17 C11 -1.6332 -2.2086 -0.1080 C.2 1 UNK -0.0436 18 C12 3.8266 1.9746 -0.0813 C.2 1 UNK 0.1741 19 C13 -1.2299 -3.1680 2.1953 C.3 1 UNK -0.0268 20 C14 -1.5261 1.1506 -0.5385 C.ar 1 UNK -0.0401 21 C15 -1.7974 -3.3406 0.8134 C.2 1 UNK -0.0409 22 C16 -2.6265 -2.2372 -1.2530 C.3 1 UNK -0.0204 23 C17 3.3616 2.6672 -1.3336 C.3 1 UNK -0.0020 24 C18 -2.4092 -4.4849 0.4651 C.2 1 UNK -0.0158 25 C19 -2.6582 -3.6016 -1.9298 C.3 1 UNK 0.0139 26 C20 5.1421 -0.2518 -1.0180 C.2 1 UNK 0.3049 27 C21 -1.5054 2.2732 -1.3609 C.ar 1 UNK -0.0563 28 C22 -2.4223 1.0708 0.5232 C.ar 1 UNK -0.0563 29 C23 -2.9067 -4.6934 -0.9173 C.2 1 UNK 0.1567 30 C24 -2.3887 3.3253 -1.1194 C.ar 1 UNK -0.0404 31 C25 -3.3057 2.1229 0.7648 C.ar 1 UNK -0.0404 32 C26 5.5174 -1.1038 -2.1924 C.3 1 UNK 0.0333 33 C27 -3.2889 3.2502 -0.0565 C.ar 1 UNK 0.0292 34 C28 -4.6578 5.1390 -0.9043 C.3 1 UNK 0.0004 35 C29 -4.6467 4.5872 1.5337 C.3 1 UNK 0.0004 36 H 1.8327 -1.7046 0.3152 H 1 UNK 0.0313 37 H1 -0.1979 -0.5499 2.0551 H 1 UNK 0.0349 38 H2 1.4069 -0.2333 -1.6466 H 1 UNK 0.0281 39 H3 0.8907 1.4521 -1.3580 H 1 UNK 0.0281 40 H4 3.0235 -1.8357 2.3132 H 1 UNK 0.0270 41 H5 2.3092 -0.4332 2.9885 H 1 UNK 0.0270 42 H6 4.1148 0.7682 2.1591 H 1 UNK 0.0308 43 H7 4.7002 -0.6076 1.2997 H 1 UNK 0.0308 44 H8 -0.8598 -0.3728 -1.7612 H 1 UNK 0.0394 45 H9 1.8179 1.6845 2.1283 H 1 UNK 0.0237 46 H10 0.2096 1.5056 1.4694 H 1 UNK 0.0237 47 H11 1.3484 2.5925 0.7112 H 1 UNK 0.0237 48 H12 0.5893 -2.5019 3.0718 H 1 UNK 0.0274 49 H13 0.7777 -3.3177 1.5277 H 1 UNK 0.0274 50 H14 -1.8361 -2.4812 2.7482 H 1 UNK 0.0313 51 H15 -1.2165 -4.1117 2.6995 H 1 UNK 0.0313 52 H16 -2.3474 -1.4976 -1.9741 H 1 UNK 0.0317 53 H17 -3.6003 -2.0353 -0.8582 H 1 UNK 0.0317 54 H18 3.8162 3.6338 -1.3964 H 1 UNK 0.0307 55 H19 2.2973 2.7746 -1.3076 H 1 UNK 0.0307 56 H20 3.6406 2.0857 -2.1874 H 1 UNK 0.0307 57 H21 -2.5349 -5.2293 1.1688 H 1 UNK 0.0655 58 H22 -1.7191 -3.7766 -2.4118 H 1 UNK 0.0348 59 H23 -3.4513 -3.6112 -2.6480 H 1 UNK 0.0348 60 H24 -0.8387 2.3270 -2.1468 H 1 UNK 0.0621 61 H25 -2.4333 0.2360 1.1298 H 1 UNK 0.0621 62 H26 -2.3762 4.1593 -1.7271 H 1 UNK 0.0636 63 H27 -3.9717 2.0673 1.5512 H 1 UNK 0.0636 64 H28 4.6301 -1.4593 -2.6732 H 1 UNK 0.0342 65 H29 6.0996 -1.9367 -1.8573 H 1 UNK 0.0342 66 H30 6.0905 -0.5237 -2.8852 H 1 UNK 0.0342 67 H31 -4.2198 4.8039 -1.8212 H 1 UNK 0.0428 68 H32 -4.3817 6.1577 -0.7284 H 1 UNK 0.0428 69 H33 -5.7232 5.0644 -0.9698 H 1 UNK 0.0428 70 H34 -4.2014 3.8908 2.2131 H 1 UNK 0.0428 71 H35 -5.7116 4.4896 1.5699 H 1 UNK 0.0428 72 H36 -4.3701 5.5829 1.8113 H 1 UNK 0.0428 @BOND 1 1 8 1 2 1 26 1 3 2 18 2 4 3 26 2 5 4 29 2 6 5 33 1 7 5 34 1 8 5 35 1 9 6 7 1 10 6 8 1 11 6 10 1 12 6 15 1 13 7 9 1 14 7 11 1 15 8 12 1 16 8 18 1 17 9 14 1 18 9 16 1 19 10 13 1 20 11 12 1 21 13 14 1 22 13 20 1 23 14 17 2 24 16 19 1 25 17 21 1 26 17 22 1 27 18 23 1 28 19 21 1 29 20 27 ar 30 20 28 ar 31 21 24 2 32 22 25 1 33 24 29 1 34 25 29 1 35 26 32 1 36 27 30 ar 37 28 31 ar 38 30 33 ar 39 31 33 ar 40 7 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 15 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 19 50 1 55 19 51 1 56 22 52 1 57 22 53 1 58 23 54 1 59 23 55 1 60 23 56 1 61 24 57 1 62 25 58 1 63 25 59 1 64 27 60 1 65 28 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 32 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 35 72 1 @MOLECULE FDBD01548 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.9947 -3.0822 -1.1487 O.3 1 UNK -0.3891 2 O1 -5.8225 -0.7507 2.3133 O.3 1 UNK -0.3891 3 N -6.0910 -0.3993 -1.3526 N.4 1 UNK 0.2262 4 C -5.5099 -0.9082 -0.1014 C.3 1 UNK 0.0338 5 C1 -4.0042 -0.5298 -0.0449 C.3 1 UNK 0.0014 6 C2 -3.6890 0.9791 -0.1123 C.3 1 UNK -0.0222 7 C3 -5.6623 -2.4486 -0.0636 C.3 1 UNK 0.0917 8 C4 -6.3178 -0.2941 1.0603 C.3 1 UNK 0.0917 9 C5 4.3113 0.9324 -0.0287 C.3 1 UNK -0.0528 10 C6 2.7985 0.7056 -0.1090 C.3 1 UNK -0.0491 11 C7 5.1703 -0.3306 0.0875 C.3 1 UNK -0.0530 12 C8 -2.2214 1.2439 -0.1264 C.ar 1 UNK -0.0471 13 C9 1.9913 2.0049 -0.1659 C.3 1 UNK -0.0277 14 C10 6.6741 -0.0487 0.0774 C.3 1 UNK -0.0531 15 C11 0.5075 1.7362 -0.1519 C.ar 1 UNK -0.0473 16 C12 7.4814 -1.3486 0.1051 C.3 1 UNK -0.0533 17 C13 -1.5365 1.3145 -1.3396 C.ar 1 UNK -0.0583 18 C14 -1.5335 1.4211 1.0741 C.ar 1 UNK -0.0583 19 C15 -0.1639 1.5620 -1.3524 C.ar 1 UNK -0.0583 20 C16 -0.1608 1.6688 1.0612 C.ar 1 UNK -0.0583 21 C17 8.9841 -1.0696 0.1283 C.3 1 UNK -0.0559 22 C18 9.7890 -2.3580 0.1904 C.3 1 UNK -0.0653 23 H -5.1155 -4.0426 -1.0862 H 1 UNK 0.2097 24 H1 -6.3421 -0.3545 3.0302 H 1 UNK 0.2097 25 H2 -5.5802 -0.7856 -2.1465 H 1 UNK 0.2001 26 H3 -6.0253 0.6185 -1.3687 H 1 UNK 0.2001 27 H4 -7.0706 -0.6777 -1.4105 H 1 UNK 0.2001 28 H5 -3.5150 -1.0047 -0.8696 H 1 UNK 0.0327 29 H6 -3.6577 -0.8570 0.9131 H 1 UNK 0.0327 30 H7 -4.1185 1.4601 0.7416 H 1 UNK 0.0315 31 H8 -4.1025 1.3625 -1.0217 H 1 UNK 0.0315 32 H9 -5.2505 -2.8131 0.8543 H 1 UNK 0.0617 33 H10 -6.7047 -2.6773 -0.1411 H 1 UNK 0.0617 34 H11 -6.2382 0.7721 1.0185 H 1 UNK 0.0617 35 H12 -7.3405 -0.5939 0.9646 H 1 UNK 0.0617 36 H13 4.5066 1.5421 0.8286 H 1 UNK 0.0265 37 H14 4.5865 1.3861 -0.9578 H 1 UNK 0.0265 38 H15 2.4920 0.1534 0.7547 H 1 UNK 0.0268 39 H16 2.6065 0.1743 -1.0177 H 1 UNK 0.0268 40 H17 4.9406 -0.9734 -0.7365 H 1 UNK 0.0265 41 H18 4.9409 -0.7817 1.0302 H 1 UNK 0.0265 42 H19 2.2409 2.5300 -1.0642 H 1 UNK 0.0313 43 H20 2.2344 2.5886 0.6973 H 1 UNK 0.0313 44 H21 6.9252 0.5364 0.9373 H 1 UNK 0.0265 45 H22 6.9136 0.4796 -0.8217 H 1 UNK 0.0265 46 H23 7.2471 -1.9229 -0.7668 H 1 UNK 0.0265 47 H24 7.2243 -1.8866 0.9936 H 1 UNK 0.0265 48 H25 -2.0455 1.1836 -2.2278 H 1 UNK 0.0620 49 H26 -2.0401 1.3689 1.9717 H 1 UNK 0.0620 50 H27 0.3473 1.6150 -2.2473 H 1 UNK 0.0620 51 H28 0.3528 1.8007 1.9466 H 1 UNK 0.0620 52 H29 9.2140 -0.4742 0.9871 H 1 UNK 0.0263 53 H30 9.2439 -0.5545 -0.7728 H 1 UNK 0.0263 54 H31 9.5433 -2.8892 1.0861 H 1 UNK 0.0230 55 H32 10.8336 -2.1264 0.1882 H 1 UNK 0.0230 56 H33 9.5565 -2.9651 -0.6595 H 1 UNK 0.0230 @BOND 1 1 7 1 2 2 8 1 3 3 4 1 4 4 5 1 5 4 7 1 6 4 8 1 7 5 6 1 8 6 12 1 9 9 10 1 10 9 11 1 11 10 13 1 12 11 14 1 13 12 17 ar 14 12 18 ar 15 13 15 1 16 14 16 1 17 15 19 ar 18 15 20 ar 19 16 21 1 20 17 19 ar 21 18 20 ar 22 21 22 1 23 1 23 1 24 2 24 1 25 3 25 1 26 3 26 1 27 3 27 1 28 5 28 1 29 5 29 1 30 6 30 1 31 6 31 1 32 7 32 1 33 7 33 1 34 8 34 1 35 8 35 1 36 9 36 1 37 9 37 1 38 10 38 1 39 10 39 1 40 11 40 1 41 11 41 1 42 13 42 1 43 13 43 1 44 14 44 1 45 14 45 1 46 16 46 1 47 16 47 1 48 17 48 1 49 18 49 1 50 19 50 1 51 20 51 1 52 21 52 1 53 21 53 1 54 22 54 1 55 22 55 1 56 22 56 1 @MOLECULE FDBD01549 112 120 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.7336 7.3651 -0.2814 C.3 1 UNK 0.0900 2 C1 -7.6285 6.1749 -0.6833 C.3 1 UNK 0.0880 3 O -6.8267 5.0159 -0.4468 O.3 1 UNK -0.3702 4 C2 -5.5007 5.3790 -0.8287 C.3 1 UNK 0.0674 5 C3 -5.3149 6.7690 -0.1922 C.3 1 UNK 0.0207 6 O1 -6.7995 8.3716 -1.2964 O.3 1 UNK -0.3768 7 C4 -6.0236 9.5091 -0.9068 C.3 1 UNK 0.0369 8 C5 -8.9173 6.1234 0.1585 C.3 1 UNK 0.0070 9 C6 -9.8490 7.2925 -0.2167 C.3 1 UNK 0.0971 10 C7 -11.2508 7.0398 0.3689 C.3 1 UNK -0.0087 11 N -11.8641 5.8800 -0.2947 N.4 1 UNK 0.2204 12 O2 -9.3338 8.5147 0.3185 O.3 1 UNK -0.3864 13 C8 -4.9719 6.6346 1.3038 C.3 1 UNK 0.0135 14 C9 -3.7328 7.4264 1.6022 C.2 1 UNK 0.1362 15 C10 -2.5298 6.6645 2.0767 C.3 1 UNK 0.0321 16 O3 -3.7046 8.6389 1.4694 O.2 1 UNK -0.2973 17 C11 -2.0451 5.7017 0.9774 C.3 1 UNK 0.0660 18 C12 -1.2971 6.4988 -0.1169 C.3 1 UNK -0.0238 19 O4 -1.2538 4.6572 1.5761 O.3 1 UNK -0.3677 20 C13 -0.7975 3.7189 0.5888 C.3 1 UNK 0.1137 21 C14 0.1598 4.4948 -0.4166 C.3 1 UNK 0.0880 22 C15 -0.6666 5.5564 -1.1656 C.3 1 UNK -0.0217 23 C16 -0.1375 2.4577 1.2764 C.3 1 UNK 0.1190 24 C17 1.2605 2.5582 0.6894 C.3 1 UNK 0.1164 25 C18 0.9353 2.3265 -0.7863 C.3 1 UNK 0.1163 26 O5 0.9839 3.6574 -1.3076 O.3 1 UNK -0.3654 27 O6 -0.8201 1.2056 0.9267 O.3 1 UNK -0.3400 28 C19 1.5943 0.9459 -1.0046 C.3 1 UNK 0.1167 29 C20 2.2805 0.5588 0.3424 C.3 1 UNK 0.0928 30 C21 1.2624 -0.2251 1.1952 C.3 1 UNK 0.0303 31 C22 -0.0426 0.0507 0.4450 C.3 1 UNK 0.1736 32 C23 -0.9659 -1.1764 0.5606 C.3 1 UNK 0.0039 33 C24 -1.4235 -1.3853 2.0186 C.3 1 UNK -0.0214 34 O7 2.3757 1.7646 1.0776 O.3 1 UNK -0.3652 35 O8 0.4750 0.0378 -0.9083 O.3 1 UNK -0.3401 36 C25 -2.8465 -1.9758 2.0325 C.3 1 UNK 0.0634 37 O9 -3.7063 -1.1377 1.2478 O.3 1 UNK -0.3688 38 C26 -4.8210 -1.9225 0.8114 C.3 1 UNK 0.0800 39 C27 -4.1885 -3.2713 0.6619 C.2 1 UNK -0.0458 40 C28 -2.8734 -3.3682 1.3687 C.3 1 UNK -0.0032 41 C29 -4.7309 -4.2812 -0.0227 C.2 1 UNK -0.0969 42 C30 -5.3529 -1.4000 -0.5404 C.3 1 UNK -0.0204 43 C31 -5.4043 0.1405 -0.5569 C.3 1 UNK -0.0239 44 C32 -3.9888 0.7047 -0.7969 C.3 1 UNK 0.0601 45 C33 -4.7814 2.9423 -0.8741 C.3 1 UNK 0.0824 46 O10 -3.8550 2.0301 -0.2652 O.3 1 UNK -0.3690 47 C34 -3.6114 0.6339 -2.2939 C.3 1 UNK -0.0202 48 C35 -3.6202 2.0256 -2.9630 C.3 1 UNK -0.0182 49 C36 -4.7143 2.8702 -2.3770 C.2 1 UNK -0.0453 50 C37 -5.5884 3.5090 -3.1582 C.2 1 UNK -0.0968 51 C38 -2.2652 2.7255 -2.7497 C.3 1 UNK -0.0585 52 C39 -4.4445 4.3572 -0.3652 C.3 1 UNK 0.0040 53 H -7.0303 7.8240 0.6385 H 1 UNK 0.0625 54 H1 -7.9474 6.2512 -1.7018 H 1 UNK 0.0623 55 H2 -5.3675 5.3952 -1.8902 H 1 UNK 0.0601 56 H3 -4.5419 7.3386 -0.6643 H 1 UNK 0.0356 57 H4 -6.0781 10.2565 -1.6705 H 1 UNK 0.0524 58 H5 -5.0043 9.2149 -0.7677 H 1 UNK 0.0524 59 H6 -6.4083 9.9064 0.0092 H 1 UNK 0.0524 60 H7 -8.6642 6.1927 1.1958 H 1 UNK 0.0318 61 H8 -9.4224 5.2002 -0.0349 H 1 UNK 0.0318 62 H9 -9.9072 7.3652 -1.2826 H 1 UNK 0.0648 63 H10 -11.8625 7.9036 0.2123 H 1 UNK 0.0839 64 H11 -11.1665 6.8441 1.4175 H 1 UNK 0.0839 65 H12 -11.9456 6.0642 -1.2946 H 1 UNK 0.1995 66 H13 -12.7912 5.7150 0.0973 H 1 UNK 0.1995 67 H14 -11.2810 5.0562 -0.1471 H 1 UNK 0.1995 68 H15 -9.2814 8.4479 1.2848 H 1 UNK 0.2100 69 H16 -4.8036 5.6048 1.5407 H 1 UNK 0.0346 70 H17 -5.7847 7.0059 1.8924 H 1 UNK 0.0346 71 H18 -2.7885 6.1029 2.9500 H 1 UNK 0.0367 72 H19 -1.7462 7.3558 2.3069 H 1 UNK 0.0367 73 H20 -2.8704 5.2239 0.4922 H 1 UNK 0.0600 74 H21 -0.5229 7.0779 0.3415 H 1 UNK 0.0291 75 H22 -2.0012 7.1335 -0.6132 H 1 UNK 0.0291 76 H23 -1.6117 3.3206 0.0202 H 1 UNK 0.0649 77 H24 0.9118 4.9700 0.1781 H 1 UNK 0.0623 78 H25 -0.0313 6.1153 -1.8205 H 1 UNK 0.0292 79 H26 -1.4302 5.0879 -1.7507 H 1 UNK 0.0292 80 H27 -0.1755 2.4464 2.3457 H 1 UNK 0.0651 81 H28 1.6735 3.4763 1.0518 H 1 UNK 0.0650 82 H29 0.0744 2.0851 -1.3740 H 1 UNK 0.0650 83 H30 2.2143 0.9323 -1.8766 H 1 UNK 0.0650 84 H31 3.1949 0.0349 0.1572 H 1 UNK 0.0625 85 H32 1.2231 0.1477 2.1974 H 1 UNK 0.0343 86 H33 1.4923 -1.2646 1.3020 H 1 UNK 0.0343 87 H34 -0.4359 -2.0458 0.2318 H 1 UNK 0.0318 88 H35 -1.8300 -1.0127 -0.0488 H 1 UNK 0.0318 89 H36 -1.4226 -0.4457 2.5305 H 1 UNK 0.0292 90 H37 -0.7533 -2.0601 2.5088 H 1 UNK 0.0292 91 H38 -3.1636 -2.0430 3.0522 H 1 UNK 0.0599 92 H39 -5.6635 -1.9086 1.4709 H 1 UNK 0.0643 93 H40 -2.0607 -3.5018 0.6856 H 1 UNK 0.0336 94 H41 -2.7730 -4.1969 2.0381 H 1 UNK 0.0336 95 H42 -5.6421 -4.1566 -0.4909 H 1 UNK 0.0535 96 H43 -4.2389 -5.1863 -0.0836 H 1 UNK 0.0535 97 H44 -6.3385 -1.7845 -0.7006 H 1 UNK 0.0294 98 H45 -4.6918 -1.7269 -1.3156 H 1 UNK 0.0294 99 H46 -5.7737 0.4943 0.3829 H 1 UNK 0.0291 100 H47 -6.0535 0.4653 -1.3430 H 1 UNK 0.0291 101 H48 -3.2926 0.0896 -0.2660 H 1 UNK 0.0596 102 H49 -5.7841 2.6830 -0.6054 H 1 UNK 0.0644 103 H50 -4.3153 0.0047 -2.7975 H 1 UNK 0.0296 104 H51 -2.6186 0.2412 -2.3646 H 1 UNK 0.0296 105 H52 -3.7911 1.8993 -4.0117 H 1 UNK 0.0344 106 H53 -6.3334 4.0848 -2.7357 H 1 UNK 0.0535 107 H54 -5.5191 3.4270 -4.1846 H 1 UNK 0.0535 108 H55 -2.0909 2.8535 -1.7018 H 1 UNK 0.0235 109 H56 -2.2787 3.6823 -3.2285 H 1 UNK 0.0235 110 H57 -1.4845 2.1270 -3.1706 H 1 UNK 0.0235 111 H58 -4.4146 4.3461 0.7043 H 1 UNK 0.0319 112 H59 -3.4946 4.6451 -0.7647 H 1 UNK 0.0319 @BOND 1 1 2 1 2 5 1 1 3 1 6 1 4 3 2 1 5 2 8 1 6 4 3 1 7 4 5 1 8 52 4 1 9 5 13 1 10 6 7 1 11 8 9 1 12 9 10 1 13 9 12 1 14 10 11 1 15 13 14 1 16 14 15 1 17 14 16 2 18 15 17 1 19 17 19 1 20 17 18 1 21 18 22 1 22 19 20 1 23 20 23 1 24 20 21 1 25 22 21 1 26 21 26 1 27 23 24 1 28 23 27 1 29 24 25 1 30 24 34 1 31 26 25 1 32 25 28 1 33 28 29 1 34 28 35 1 35 30 29 1 36 34 29 1 37 27 31 1 38 31 30 1 39 31 32 1 40 31 35 1 41 32 33 1 42 33 36 1 43 36 37 1 44 37 38 1 45 39 38 1 46 38 42 1 47 40 39 1 48 39 41 2 49 36 40 1 50 42 43 1 51 43 44 1 52 44 47 1 53 45 46 1 54 45 49 1 55 45 52 1 56 46 44 1 57 47 48 1 58 48 49 1 59 48 51 1 60 49 50 2 61 1 53 1 62 2 54 1 63 4 55 1 64 5 56 1 65 7 57 1 66 7 58 1 67 7 59 1 68 8 60 1 69 8 61 1 70 9 62 1 71 10 63 1 72 10 64 1 73 11 65 1 74 11 66 1 75 11 67 1 76 12 68 1 77 13 69 1 78 13 70 1 79 15 71 1 80 15 72 1 81 17 73 1 82 18 74 1 83 18 75 1 84 20 76 1 85 21 77 1 86 22 78 1 87 22 79 1 88 23 80 1 89 24 81 1 90 25 82 1 91 28 83 1 92 29 84 1 93 30 85 1 94 30 86 1 95 32 87 1 96 32 88 1 97 33 89 1 98 33 90 1 99 36 91 1 100 38 92 1 101 40 93 1 102 40 94 1 103 41 95 1 104 41 96 1 105 42 97 1 106 42 98 1 107 43 99 1 108 43 100 1 109 44 101 1 110 45 102 1 111 47 103 1 112 47 104 1 113 48 105 1 114 50 106 1 115 50 107 1 116 51 108 1 117 51 109 1 118 51 110 1 119 52 111 1 120 52 112 1 @MOLECULE FDBD01550 82 84 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0475 0.1303 1.5340 O.2 1 UNK -0.2737 2 O1 0.4018 1.4190 -0.6700 O.2 1 UNK -0.2735 3 O2 -6.5786 -0.4504 -0.5508 O.2 1 UNK -0.2852 4 O3 4.3926 -0.6647 0.8002 O.2 1 UNK -0.2528 5 O4 -5.3735 -3.0111 -0.8151 O.2 1 UNK -0.2672 6 N 0.3559 -0.5091 0.6123 N.am 1 UNK -0.2878 7 N1 -3.0048 -0.3318 -0.5370 N.am 1 UNK -0.3036 8 N2 3.1619 1.0941 -0.0867 N.am 1 UNK -0.2876 9 N3 5.0592 0.3608 -1.1714 N.am 1 UNK -0.2947 10 N4 -4.5450 -2.2989 1.2422 N.am 1 UNK -0.3229 11 C -0.8023 -2.5407 0.3936 C.3 1 UNK -0.0037 12 C1 0.3759 -3.4479 0.1572 C.3 1 UNK -0.0250 13 C2 0.2333 -2.6966 1.4534 C.3 1 UNK -0.0142 14 C3 -0.7938 -1.1154 -0.0668 C.3 1 UNK 0.1058 15 C4 0.9112 -1.3798 1.6555 C.3 1 UNK 0.0192 16 C5 0.1749 -4.9248 0.1267 C.3 1 UNK -0.0592 17 C6 1.4217 -2.9718 -0.7923 C.3 1 UNK -0.0592 18 C7 -1.9969 -0.3654 0.4114 C.2 1 UNK 0.2344 19 C8 0.8898 0.7076 0.2100 C.2 1 UNK 0.2371 20 C9 2.1441 1.1392 0.9273 C.3 1 UNK 0.1058 21 C10 2.0088 2.5109 1.6301 C.3 1 UNK -0.0108 22 C11 -4.2794 0.3114 -0.3137 C.3 1 UNK 0.0909 23 C12 -4.5366 1.4189 -1.3381 C.3 1 UNK -0.0242 24 C13 -3.4119 2.4501 -1.3289 C.3 1 UNK -0.0390 25 C14 3.3321 2.8718 2.3350 C.3 1 UNK -0.0579 26 C15 1.7226 3.5970 0.5721 C.3 1 UNK -0.0579 27 C16 0.8732 2.5342 2.6710 C.3 1 UNK -0.0579 28 C17 -5.4011 -0.7146 -0.3415 C.2 1 UNK 0.2369 29 C18 -3.7722 3.8061 -1.9707 C.3 1 UNK -0.0501 30 C19 -3.2458 3.2113 0.0028 C.3 1 UNK -0.0501 31 C20 -2.9573 4.4702 -0.8412 C.3 1 UNK -0.0526 32 C21 4.2216 0.1851 -0.0728 C.2 1 UNK 0.3006 33 C22 -5.0926 -2.1446 -0.0039 C.2 1 UNK 0.2789 34 C23 6.2322 -0.4500 -1.3987 C.3 1 UNK 0.0276 35 C24 6.8795 -0.0433 -2.7275 C.3 1 UNK -0.0442 36 C25 7.2229 -0.2305 -0.2506 C.3 1 UNK -0.0442 37 C26 5.8242 -1.9266 -1.4570 C.3 1 UNK -0.0442 38 H -2.8455 -0.7671 -1.4055 H 1 UNK 0.1495 39 H1 3.1090 1.7377 -0.8298 H 1 UNK 0.1510 40 H2 4.8423 1.0681 -1.8209 H 1 UNK 0.1507 41 H3 -4.3037 -3.1967 1.5661 H 1 UNK 0.1453 42 H4 -4.3927 -1.5120 1.8139 H 1 UNK 0.1453 43 H5 -1.8441 -2.7124 0.2202 H 1 UNK 0.0332 44 H6 0.3363 -3.0380 2.4622 H 1 UNK 0.0325 45 H7 -0.7685 -1.0792 -1.1359 H 1 UNK 0.0600 46 H8 0.6940 -0.9892 2.6277 H 1 UNK 0.0468 47 H9 1.9763 -1.4593 1.5909 H 1 UNK 0.0468 48 H10 -0.5857 -5.1958 0.8288 H 1 UNK 0.0235 49 H11 1.0902 -5.4147 0.3856 H 1 UNK 0.0235 50 H12 -0.1241 -5.2238 -0.8562 H 1 UNK 0.0235 51 H13 1.5132 -1.9083 -0.7182 H 1 UNK 0.0235 52 H14 1.1442 -3.2372 -1.7910 H 1 UNK 0.0235 53 H15 2.3585 -3.4281 -0.5492 H 1 UNK 0.0235 54 H16 2.3827 0.4962 1.7486 H 1 UNK 0.0600 55 H17 -4.2521 0.7668 0.6542 H 1 UNK 0.0582 56 H18 -5.4592 1.9063 -1.1011 H 1 UNK 0.0290 57 H19 -4.5832 0.9766 -2.3113 H 1 UNK 0.0290 58 H20 -2.6382 1.8257 -1.7244 H 1 UNK 0.0301 59 H21 4.1305 2.8594 1.6228 H 1 UNK 0.0236 60 H22 3.5314 2.1579 3.1067 H 1 UNK 0.0236 61 H23 3.2525 3.8485 2.7646 H 1 UNK 0.0236 62 H24 2.5025 3.5956 -0.1605 H 1 UNK 0.0236 63 H25 1.6809 4.5551 1.0467 H 1 UNK 0.0236 64 H26 0.7860 3.3935 0.0964 H 1 UNK 0.0236 65 H27 1.0551 1.7861 3.4141 H 1 UNK 0.0236 66 H28 -0.0595 2.3356 2.1858 H 1 UNK 0.0236 67 H29 0.8354 3.4971 3.1361 H 1 UNK 0.0236 68 H30 -4.8163 4.0400 -1.9663 H 1 UNK 0.0268 69 H31 -3.5803 4.0121 -3.0030 H 1 UNK 0.0268 70 H32 -2.4275 2.8811 0.6080 H 1 UNK 0.0268 71 H33 -4.0021 3.1988 0.7596 H 1 UNK 0.0268 72 H34 -3.3808 5.3741 -0.4558 H 1 UNK 0.0265 73 H35 -1.9619 4.8300 -0.9982 H 1 UNK 0.0265 74 H36 7.1636 0.9874 -2.6851 H 1 UNK 0.0250 75 H37 6.1799 -0.1879 -3.5241 H 1 UNK 0.0250 76 H38 7.7468 -0.6455 -2.9008 H 1 UNK 0.0250 77 H39 7.5042 0.8012 -0.2146 H 1 UNK 0.0250 78 H40 8.0932 -0.8321 -0.4106 H 1 UNK 0.0250 79 H41 6.7632 -0.5074 0.6751 H 1 UNK 0.0250 80 H42 5.1327 -2.0741 -2.2601 H 1 UNK 0.0250 81 H43 5.3625 -2.2058 -0.5330 H 1 UNK 0.0250 82 H44 6.6926 -2.5305 -1.6186 H 1 UNK 0.0250 @BOND 1 1 18 2 2 2 19 2 3 3 28 2 4 4 32 2 5 5 33 2 6 6 14 1 7 6 15 1 8 6 19 am 9 7 18 am 10 7 22 1 11 8 20 1 12 8 32 am 13 9 32 am 14 9 34 1 15 10 33 am 16 11 12 1 17 11 13 1 18 11 14 1 19 12 13 1 20 12 16 1 21 12 17 1 22 13 15 1 23 14 18 1 24 19 20 1 25 20 21 1 26 21 25 1 27 21 26 1 28 21 27 1 29 22 23 1 30 22 28 1 31 23 24 1 32 24 29 1 33 24 30 1 34 28 33 1 35 29 31 1 36 30 31 1 37 34 35 1 38 34 36 1 39 34 37 1 40 7 38 1 41 8 39 1 42 9 40 1 43 10 41 1 44 10 42 1 45 11 43 1 46 13 44 1 47 14 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 16 49 1 52 16 50 1 53 17 51 1 54 17 52 1 55 17 53 1 56 20 54 1 57 22 55 1 58 23 56 1 59 23 57 1 60 24 58 1 61 25 59 1 62 25 60 1 63 25 61 1 64 26 62 1 65 26 63 1 66 26 64 1 67 27 65 1 68 27 66 1 69 27 67 1 70 29 68 1 71 29 69 1 72 30 70 1 73 30 71 1 74 31 72 1 75 31 73 1 76 35 74 1 77 35 75 1 78 35 76 1 79 36 77 1 80 36 78 1 81 36 79 1 82 37 80 1 83 37 81 1 84 37 82 1 @MOLECULE FDBD01551 146 149 0 0 0 SMALL USER_CHARGES @ATOM 1 C 18.4136 -2.7917 -0.3488 C.3 1 UNK 0.1889 2 O 17.7907 -2.7221 0.9408 O.3 1 UNK -0.3390 3 C1 16.4671 -0.8690 -0.0176 C.3 1 UNK 0.1596 4 C2 17.8983 -0.3092 -0.1605 C.3 1 UNK 0.1253 5 C3 18.7825 -1.3755 -0.8416 C.3 1 UNK 0.1352 6 O1 18.6000 -1.3166 -2.2581 O.3 1 UNK -0.3841 7 O2 18.4286 0.0158 1.1276 O.3 1 UNK -0.3853 8 O3 15.5445 0.1126 0.4824 O.3 1 UNK -0.4555 9 C4 15.3329 1.1129 -0.3814 C.2 1 UNK 0.3101 10 O4 15.8546 1.1811 -1.4844 O.2 1 UNK -0.2505 11 C5 14.3837 2.1701 0.1126 C.3 1 UNK 0.0508 12 C6 14.2497 3.3338 -0.8893 C.3 1 UNK -0.0525 13 C7 12.9962 1.5498 0.3640 C.3 1 UNK -0.0525 14 C8 15.9601 -6.6494 -1.0195 C.2 1 UNK -0.0542 15 C9 16.1503 -7.1673 -2.4174 C.3 1 UNK -0.0400 16 C10 14.7735 -6.7585 -0.4158 C.2 1 UNK -0.0775 17 O5 13.7720 -9.4211 0.2123 O.3 1 UNK -0.4551 18 C11 13.5837 -7.3787 -1.0924 C.3 1 UNK 0.0056 19 C12 12.8639 -8.3720 -0.1593 C.3 1 UNK 0.1322 20 C13 18.2160 -5.5612 -0.7867 C.2 1 UNK -0.0434 21 C14 18.5658 -5.6285 -2.2461 C.3 1 UNK -0.0410 22 C15 17.0637 -6.0121 -0.2821 C.2 1 UNK -0.0577 23 C16 20.4921 -5.8367 0.2042 C.3 1 UNK 0.0074 24 C17 20.0785 -7.1472 0.8109 C.2 1 UNK -0.0768 25 C18 19.2412 -4.9396 0.1211 C.3 1 UNK 0.0890 26 C19 19.8676 -8.2414 0.0734 C.2 1 UNK -0.0478 27 C20 19.4154 -9.5291 0.6984 C.3 1 UNK 0.0794 28 C21 18.1746 -9.2754 1.5754 C.3 1 UNK -0.0045 29 C22 17.3308 -10.5141 1.6272 C.2 1 UNK -0.0812 30 C23 16.0638 -10.4924 1.2085 C.2 1 UNK -0.0650 31 C24 15.2172 -11.6932 1.2637 C.2 1 UNK -0.0499 32 C25 13.9234 -11.7471 0.9315 C.2 1 UNK 0.0620 33 C26 13.1538 -10.5869 0.4427 C.2 1 UNK 0.3377 34 O6 11.9555 -10.7294 0.2487 O.2 1 UNK -0.2452 35 O7 20.4687 -10.0832 1.4911 O.3 1 UNK -0.3872 36 C27 13.2162 -13.0637 1.0680 C.3 1 UNK 0.0825 37 O8 19.5836 -3.6171 -0.3145 O.3 1 UNK -0.3405 38 C28 15.5147 -3.1753 0.1977 C.3 1 UNK -0.0324 39 C29 16.4733 -2.1562 0.8431 C.3 1 UNK 0.1063 40 C30 15.9904 -1.8654 2.2774 C.3 1 UNK -0.0324 41 C31 12.3358 -7.6257 1.0865 C.3 1 UNK 0.0896 42 O9 11.4409 -6.5846 0.6858 O.3 1 UNK -0.3884 43 C32 11.6031 -8.5755 2.0528 C.3 1 UNK -0.0354 44 C33 21.5574 -5.1741 1.0988 C.3 1 UNK -0.0469 45 C34 22.8718 -5.9745 1.0286 C.3 1 UNK -0.0647 46 O10 12.8991 -13.5529 -0.2380 O.3 1 UNK -0.3438 47 C35 11.7616 -14.4164 -0.1686 C.3 1 UNK 0.1885 48 C36 11.5093 -15.0189 -1.5679 C.3 1 UNK 0.1382 49 C37 10.2513 -15.9090 -1.5387 C.3 1 UNK 0.1252 50 C38 9.0779 -15.0948 -0.9584 C.3 1 UNK 0.1574 51 C39 9.4700 -14.4867 0.4057 C.3 1 UNK 0.0984 52 O11 10.6239 -13.6506 0.2563 O.3 1 UNK -0.3420 53 C40 8.3032 -13.6419 0.9498 C.3 1 UNK -0.0350 54 O12 12.6524 -15.7435 -2.0448 O.3 1 UNK -0.3721 55 C41 12.9612 -16.8420 -1.1778 C.3 1 UNK 0.0371 56 O13 9.9324 -16.3393 -2.8643 O.3 1 UNK -0.3853 57 O14 7.8555 -15.8535 -0.9038 O.3 1 UNK -0.4525 58 C42 7.8949 -16.9235 -0.0947 C.2 1 UNK 0.3435 59 C43 6.6589 -17.7906 0.0418 C.ar 1 UNK 0.1065 60 O15 8.9053 -17.2074 0.5305 O.2 1 UNK -0.2448 61 C44 6.6121 -18.8502 0.9597 C.ar 1 UNK -0.0082 62 C45 5.4636 -19.6404 1.0727 C.ar 1 UNK 0.0879 63 C46 4.3489 -19.3750 0.2751 C.ar 1 UNK 0.1572 64 C47 4.3880 -18.3232 -0.6417 C.ar 1 UNK 0.1258 65 C48 5.5368 -17.5365 -0.7586 C.ar 1 UNK 0.1530 66 Cl 5.4121 -20.9675 2.2164 Cl 1 UNK -0.0794 67 O16 3.2039 -20.1555 0.3935 O.3 1 UNK -0.5037 68 Cl1 2.9935 -17.9901 -1.6477 Cl 1 UNK -0.0759 69 O17 5.5535 -16.4967 -1.6825 O.3 1 UNK -0.5043 70 C49 7.8002 -19.1768 1.8625 C.3 1 UNK -0.0281 71 C50 7.6776 -18.3801 3.1745 C.3 1 UNK -0.0612 72 C51 20.0607 -8.2562 -1.4156 C.3 1 UNK -0.0414 73 H 17.7139 -3.2302 -1.0292 H 1 UNK 0.0938 74 H1 16.1184 -1.1277 -0.9956 H 1 UNK 0.0790 75 H2 17.8808 0.5805 -0.7547 H 1 UNK 0.0659 76 H3 19.8031 -1.1744 -0.5911 H 1 UNK 0.0671 77 H4 17.6720 -1.5004 -2.4725 H 1 UNK 0.2101 78 H5 18.4508 -0.7821 1.6788 H 1 UNK 0.2101 79 H6 14.7827 2.5623 1.0247 H 1 UNK 0.0408 80 H7 13.8516 2.9661 -1.8119 H 1 UNK 0.0237 81 H8 15.2124 3.7670 -1.0637 H 1 UNK 0.0237 82 H9 13.5920 4.0762 -0.4878 H 1 UNK 0.0237 83 H10 12.6075 1.1613 -0.5541 H 1 UNK 0.0237 84 H11 12.3336 2.2997 0.7429 H 1 UNK 0.0237 85 H12 13.0837 0.7576 1.0778 H 1 UNK 0.0237 86 H13 17.1588 -6.9916 -2.7287 H 1 UNK 0.0277 87 H14 15.4793 -6.6613 -3.0796 H 1 UNK 0.0277 88 H15 15.9482 -8.2178 -2.4391 H 1 UNK 0.0277 89 H16 14.6704 -6.4048 0.5482 H 1 UNK 0.0576 90 H17 13.9123 -7.8985 -1.9680 H 1 UNK 0.0344 91 H18 12.8974 -6.5993 -1.3502 H 1 UNK 0.0344 92 H19 12.0291 -8.8096 -0.6657 H 1 UNK 0.0763 93 H20 19.5368 -5.2061 -2.4000 H 1 UNK 0.0275 94 H21 17.8436 -5.0778 -2.8117 H 1 UNK 0.0275 95 H22 18.5662 -6.6495 -2.5661 H 1 UNK 0.0275 96 H23 16.9331 -5.9015 0.7356 H 1 UNK 0.0620 97 H24 20.9066 -5.9830 -0.7713 H 1 UNK 0.0371 98 H25 19.9528 -7.2045 1.8336 H 1 UNK 0.0576 99 H26 18.8184 -4.8559 1.1004 H 1 UNK 0.0650 100 H27 19.1613 -10.2235 -0.0750 H 1 UNK 0.0643 101 H28 17.6028 -8.4726 1.1590 H 1 UNK 0.0336 102 H29 18.4872 -9.0177 2.5658 H 1 UNK 0.0336 103 H30 17.7339 -11.3920 1.9902 H 1 UNK 0.0573 104 H31 15.6697 -9.6136 0.8379 H 1 UNK 0.0615 105 H32 15.6590 -12.5683 1.5861 H 1 UNK 0.0623 106 H33 20.7056 -9.4597 2.1954 H 1 UNK 0.2102 107 H34 12.3160 -12.9319 1.6312 H 1 UNK 0.0613 108 H35 13.8456 -13.7640 1.5761 H 1 UNK 0.0613 109 H36 15.8382 -3.3870 -0.8000 H 1 UNK 0.0258 110 H37 14.5254 -2.7684 0.1731 H 1 UNK 0.0258 111 H38 15.5148 -4.0782 0.7718 H 1 UNK 0.0258 112 H39 16.0046 -2.7699 2.8488 H 1 UNK 0.0258 113 H40 14.9932 -1.4787 2.2465 H 1 UNK 0.0258 114 H41 16.6381 -1.1456 2.7328 H 1 UNK 0.0258 115 H42 13.1805 -7.2125 1.5970 H 1 UNK 0.0627 116 H43 10.6803 -6.9717 0.2248 H 1 UNK 0.2099 117 H44 10.7534 -8.9998 1.5600 H 1 UNK 0.0256 118 H45 11.2798 -8.0286 2.9138 H 1 UNK 0.0256 119 H46 12.2671 -9.3579 2.3559 H 1 UNK 0.0256 120 H47 21.2083 -5.1530 2.1100 H 1 UNK 0.0269 121 H48 21.7339 -4.1758 0.7564 H 1 UNK 0.0269 122 H49 22.6996 -6.9737 1.3703 H 1 UNK 0.0230 123 H50 23.6076 -5.5072 1.6492 H 1 UNK 0.0230 124 H51 23.2212 -5.9985 0.0175 H 1 UNK 0.0230 125 H52 11.9315 -15.2088 0.5300 H 1 UNK 0.0938 126 H53 11.3425 -14.2161 -2.2553 H 1 UNK 0.0674 127 H54 10.4311 -16.7699 -0.9292 H 1 UNK 0.0659 128 H55 8.8743 -14.2841 -1.6264 H 1 UNK 0.0787 129 H56 9.6918 -15.2807 1.0878 H 1 UNK 0.0632 130 H57 8.0860 -12.8500 0.2638 H 1 UNK 0.0256 131 H58 8.5747 -13.2278 1.8983 H 1 UNK 0.0256 132 H59 7.4381 -14.2610 1.0653 H 1 UNK 0.0256 133 H60 13.8153 -17.3647 -1.5548 H 1 UNK 0.0524 134 H61 12.1253 -17.5086 -1.1351 H 1 UNK 0.0524 135 H62 13.1735 -16.4729 -0.1962 H 1 UNK 0.0524 136 H63 9.7676 -15.5649 -3.4248 H 1 UNK 0.2101 137 H64 3.1795 -20.8611 1.0095 H 1 UNK 0.2923 138 H65 6.3172 -15.9612 -1.7714 H 1 UNK 0.2922 139 H66 8.7099 -18.9102 1.3663 H 1 UNK 0.0311 140 H67 7.8079 -20.2246 2.0792 H 1 UNK 0.0311 141 H68 7.6700 -17.3326 2.9563 H 1 UNK 0.0233 142 H69 8.5095 -18.6064 3.8083 H 1 UNK 0.0233 143 H70 6.7681 -18.6477 3.6706 H 1 UNK 0.0233 144 H71 20.3814 -7.2894 -1.7433 H 1 UNK 0.0275 145 H72 19.1361 -8.5059 -1.8927 H 1 UNK 0.0275 146 H73 20.8022 -8.9838 -1.6719 H 1 UNK 0.0275 @BOND 1 1 2 1 2 1 5 1 3 37 1 1 4 2 39 1 5 4 3 1 6 3 8 1 7 5 4 1 8 4 7 1 9 5 6 1 10 8 9 1 11 9 10 2 12 9 11 1 13 11 12 1 14 11 13 1 15 22 14 1 16 14 15 1 17 14 16 2 18 16 18 1 19 19 17 1 20 18 19 1 21 19 41 1 22 25 20 1 23 20 21 1 24 20 22 2 25 23 44 1 26 23 24 1 27 24 26 2 28 25 23 1 29 25 37 1 30 26 72 1 31 26 27 1 32 27 35 1 33 27 28 1 34 28 29 1 35 29 30 2 36 30 31 1 37 31 32 2 38 32 36 1 39 17 33 1 40 33 32 1 41 33 34 2 42 36 46 1 43 39 38 1 44 39 3 1 45 39 40 1 46 41 42 1 47 41 43 1 48 44 45 1 49 46 47 1 50 47 48 1 51 47 52 1 52 48 49 1 53 48 54 1 54 49 50 1 55 49 56 1 56 50 51 1 57 50 57 1 58 51 52 1 59 51 53 1 60 54 55 1 61 57 58 1 62 58 59 1 63 58 60 2 64 59 61 ar 65 59 65 ar 66 61 62 ar 67 61 70 1 68 62 63 ar 69 62 66 1 70 63 64 ar 71 63 67 1 72 64 65 ar 73 64 68 1 74 65 69 1 75 70 71 1 76 1 73 1 77 3 74 1 78 4 75 1 79 5 76 1 80 6 77 1 81 7 78 1 82 11 79 1 83 12 80 1 84 12 81 1 85 12 82 1 86 13 83 1 87 13 84 1 88 13 85 1 89 15 86 1 90 15 87 1 91 15 88 1 92 16 89 1 93 18 90 1 94 18 91 1 95 19 92 1 96 21 93 1 97 21 94 1 98 21 95 1 99 22 96 1 100 23 97 1 101 24 98 1 102 25 99 1 103 27 100 1 104 28 101 1 105 28 102 1 106 29 103 1 107 30 104 1 108 31 105 1 109 35 106 1 110 36 107 1 111 36 108 1 112 38 109 1 113 38 110 1 114 38 111 1 115 40 112 1 116 40 113 1 117 40 114 1 118 41 115 1 119 42 116 1 120 43 117 1 121 43 118 1 122 43 119 1 123 44 120 1 124 44 121 1 125 45 122 1 126 45 123 1 127 45 124 1 128 47 125 1 129 48 126 1 130 49 127 1 131 50 128 1 132 51 129 1 133 53 130 1 134 53 131 1 135 53 132 1 136 55 133 1 137 55 134 1 138 55 135 1 139 56 136 1 140 67 137 1 141 69 138 1 142 70 139 1 143 70 140 1 144 71 141 1 145 71 142 1 146 71 143 1 147 72 144 1 148 72 145 1 149 72 146 1 @MOLECULE FDBD01552 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3386 0.3610 -0.2656 N.4 1 UNK -0.1108 2 N1 1.0005 0.0271 -1.5227 N.4 1 UNK -0.1695 3 N2 -2.4702 1.2092 1.2987 N.4 1 UNK -0.3446 4 N3 2.3181 3.9805 -0.3313 N.1 1 UNK -0.1963 5 N4 -5.3145 -1.1437 -0.3434 N.4 1 UNK -0.1940 6 N5 -4.8109 0.5396 1.3080 N.3 1 UNK -0.1765 7 C 3.5603 -0.7941 -0.0630 C.3 1 UNK 0.0247 8 C1 5.0258 -0.7067 0.3514 C.3 1 UNK -0.0440 9 C2 3.0346 -1.9100 0.8344 C.3 1 UNK -0.0440 10 C3 2.8105 0.5153 0.1080 C.3 1 UNK 0.1990 11 C4 5.4450 -2.1613 0.5397 C.3 1 UNK -0.0526 12 C5 4.1623 -2.9369 0.8448 C.3 1 UNK -0.0526 13 C6 3.4946 1.6529 -0.6863 C.3 1 UNK 0.0994 14 C7 0.2708 0.5273 0.5666 C.3 1 UNK 0.2070 15 C8 -0.8434 0.2855 -0.1994 C.3 1 UNK 0.0859 16 C9 2.8361 2.9542 -0.4882 C.1 1 UNK 0.0692 17 C10 -0.3337 -0.0174 -1.4763 C.3 1 UNK 0.0752 18 C11 -2.1850 0.3530 0.2906 C.3 1 UNK 0.0703 19 C12 -3.1990 -0.4396 -0.2453 C.3 1 UNK 0.0967 20 C13 -4.4645 -0.2905 0.3088 C.3 1 UNK 0.3139 21 C14 -3.3068 -1.4198 -1.2648 C.3 1 UNK 0.0191 22 C15 -4.6211 -1.8350 -1.3034 C.3 1 UNK 0.1722 23 C16 -3.7481 1.2492 1.7387 C.3 1 UNK 0.1003 24 H 1.5922 -0.1433 -2.2909 H 1 UNK 0.2359 25 H1 -1.7743 1.7809 1.6964 H 1 UNK 0.1668 26 H2 -6.2750 -1.2450 -0.1525 H 1 UNK 0.4545 27 H3 3.4292 -0.9957 -1.1056 H 1 UNK 0.0366 28 H4 5.1305 -0.1597 1.2650 H 1 UNK 0.0270 29 H5 5.6276 -0.1955 -0.3707 H 1 UNK 0.0270 30 H6 2.1387 -2.3330 0.4302 H 1 UNK 0.0270 31 H7 2.7823 -1.5653 1.8154 H 1 UNK 0.0270 32 H8 2.8441 0.7862 1.1426 H 1 UNK 0.1104 33 H9 6.1333 -2.2468 1.3545 H 1 UNK 0.0265 34 H10 5.9343 -2.5429 -0.3320 H 1 UNK 0.0265 35 H11 3.9924 -3.6827 0.0966 H 1 UNK 0.0265 36 H12 4.2244 -3.4399 1.7872 H 1 UNK 0.0265 37 H13 3.4664 1.4092 -1.7278 H 1 UNK 0.0485 38 H14 4.4996 1.7396 -0.3294 H 1 UNK 0.0485 39 H15 0.2950 0.7824 1.5663 H 1 UNK 0.1407 40 H16 -0.9267 -0.2488 -2.2886 H 1 UNK 0.0871 41 H17 -2.5414 -1.7601 -1.8676 H 1 UNK 0.0686 42 H18 -5.0144 -2.5427 -1.9433 H 1 UNK 0.1376 43 H19 -3.9353 1.9118 2.5074 H 1 UNK 0.1029 @BOND 1 1 2 1 2 1 10 1 3 1 14 1 4 2 17 1 5 3 18 1 6 3 23 1 7 4 16 3 8 5 20 1 9 5 22 1 10 6 20 1 11 6 23 1 12 7 8 1 13 7 9 1 14 7 10 1 15 8 11 1 16 9 12 1 17 10 13 1 18 11 12 1 19 13 16 1 20 14 15 1 21 15 17 1 22 15 18 1 23 18 19 1 24 19 20 1 25 19 21 1 26 21 22 1 27 2 24 1 28 3 25 1 29 5 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 17 40 1 44 21 41 1 45 22 42 1 46 23 43 1 @MOLECULE FDBD01553 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.2341 -0.4024 -2.0936 Cl 1 UNK -0.0835 2 S 0.1148 -3.7525 1.0392 S.O2 1 UNK 0.0432 3 F -2.5441 -0.8745 1.3714 F 1 UNK -0.2027 4 F1 -2.8240 0.2483 -3.2314 F 1 UNK -0.2046 5 O 0.1998 -4.9027 1.9197 O.2 1 UNK -0.1552 6 O1 0.8653 -3.7162 -0.2003 O.2 1 UNK -0.1552 7 O2 -4.3678 1.3496 -0.9942 O.2 1 UNK -0.2862 8 N -1.5483 -3.4004 0.7627 N.3 1 UNK -0.2178 9 N1 -2.0942 3.6579 1.6923 N.4 1 UNK -0.1950 10 N2 0.3144 3.6944 1.6632 N.4 1 UNK -0.3079 11 C -1.0961 2.1704 0.3588 C.3 1 UNK 0.0822 12 C1 -2.5030 2.0103 0.2538 C.3 1 UNK 0.1008 13 C2 0.5809 -2.3308 2.0014 C.3 1 UNK 0.0845 14 C3 -0.8745 3.2051 1.2630 C.3 1 UNK 0.2894 15 C4 2.0480 -2.3853 2.3943 C.3 1 UNK -0.0347 16 C5 -2.6955 -0.2839 -0.9196 C.3 1 UNK 0.0946 17 C6 -1.8775 -2.4594 -0.2594 C.3 1 UNK 0.0837 18 C7 -3.2317 1.0731 -0.5525 C.2 1 UNK 0.2052 19 C8 0.0317 1.5564 -0.2096 C.3 1 UNK -0.0367 20 C9 -3.0912 2.9389 1.0853 C.3 1 UNK 0.1829 21 C10 1.2883 2.0245 0.1703 C.3 1 UNK -0.0009 22 C11 -2.3747 -1.2012 0.0811 C.3 1 UNK 0.1592 23 C12 -2.5192 -0.6246 -2.2607 C.3 1 UNK 0.1371 24 C13 -1.7009 -2.7999 -1.6006 C.3 1 UNK -0.0338 25 C14 2.4882 1.4353 -0.3783 C.3 1 UNK -0.0164 26 C15 1.3644 3.0665 1.0846 C.3 1 UNK 0.0151 27 C16 2.4439 -1.1817 3.2331 C.3 1 UNK -0.0637 28 C17 -2.0220 -1.8826 -2.6012 C.3 1 UNK -0.0238 29 C18 2.4967 0.0924 -0.7553 C.3 1 UNK -0.0526 30 C19 3.6382 2.2101 -0.5312 C.3 1 UNK -0.0526 31 C20 3.6549 -0.4759 -1.2858 C.3 1 UNK -0.0428 32 C21 4.7964 1.6416 -1.0614 C.3 1 UNK -0.0428 33 C22 4.8048 0.2989 -1.4388 C.3 1 UNK 0.0410 34 H -2.2527 -3.8361 1.2949 H 1 UNK 0.1734 35 H1 -2.2334 4.3880 2.3380 H 1 UNK 0.4544 36 H2 0.4098 4.4315 2.3089 H 1 UNK 0.1709 37 H3 -0.0164 -2.2996 2.8886 H 1 UNK 0.0518 38 H4 0.4232 -1.4550 1.4072 H 1 UNK 0.0518 39 H5 2.6454 -2.4025 1.5068 H 1 UNK 0.0279 40 H6 2.2073 -3.2683 2.9772 H 1 UNK 0.0279 41 H7 -0.0667 0.7837 -0.8866 H 1 UNK 0.0633 42 H8 -4.1051 3.0700 1.2263 H 1 UNK 0.1384 43 H9 -1.3327 -3.7305 -1.8525 H 1 UNK 0.0638 44 H10 2.3079 3.3920 1.3470 H 1 UNK 0.0815 45 H11 2.2917 -0.2867 2.6668 H 1 UNK 0.0230 46 H12 3.4757 -1.2604 3.5052 H 1 UNK 0.0230 47 H13 1.8431 -1.1504 4.1180 H 1 UNK 0.0230 48 H14 -1.8917 -2.1347 -3.5934 H 1 UNK 0.0647 49 H15 1.6461 -0.4808 -0.6417 H 1 UNK 0.0624 50 H16 3.6320 3.2036 -0.2521 H 1 UNK 0.0624 51 H17 3.6611 -1.4694 -1.5650 H 1 UNK 0.0632 52 H18 5.6472 2.2146 -1.1744 H 1 UNK 0.0632 @BOND 1 1 33 1 2 2 5 2 3 2 6 2 4 2 8 1 5 2 13 1 6 3 22 1 7 4 23 1 8 7 18 2 9 8 17 1 10 9 14 1 11 9 20 1 12 10 14 1 13 10 26 1 14 11 12 1 15 11 14 1 16 11 19 1 17 12 18 1 18 12 20 1 19 13 15 1 20 15 27 1 21 16 18 1 22 16 22 1 23 16 23 1 24 17 22 1 25 17 24 1 26 19 21 1 27 21 25 1 28 21 26 1 29 23 28 1 30 24 28 1 31 25 29 1 32 25 30 1 33 29 31 1 34 30 32 1 35 31 33 1 36 32 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 19 41 1 45 20 42 1 46 24 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 54 31 51 1 55 32 52 1 @MOLECULE FDBD01554 65 69 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3526 -0.1237 -2.1240 O.2 1 UNK -0.2065 2 O1 -1.8301 3.6619 0.2206 O.2 1 UNK -0.1526 3 N 4.3814 0.3469 0.3380 N.3 1 UNK -0.2568 4 N1 2.2371 0.2603 -0.6753 N.4 1 UNK -0.1355 5 N2 6.0618 -2.7925 1.4882 N.4 1 UNK 0.2218 6 N3 2.5801 1.9107 0.7837 N.4 1 UNK -0.2292 7 N4 0.3434 2.9198 0.5938 N.am 1 UNK -0.0524 8 N5 -1.1146 1.7702 -0.9613 N.am 1 UNK -0.0230 9 N6 -3.3855 -0.4783 -1.1310 N.3 1 UNK -0.2262 10 N7 -4.1215 1.4675 0.0850 N.3 1 UNK -0.2308 11 C 5.7335 -1.6945 0.5813 C.3 1 UNK -0.0081 12 C1 4.6361 -0.8156 1.1982 C.3 1 UNK 0.0615 13 C2 6.9927 -0.8783 0.2748 C.3 1 UNK -0.0069 14 C3 6.6462 0.3155 -0.6115 C.3 1 UNK -0.0319 15 C4 5.5539 1.1721 0.0224 C.3 1 UNK 0.0192 16 C5 3.1136 0.8634 0.1895 C.3 1 UNK 0.3612 17 C6 1.0736 0.9731 -0.6243 C.3 1 UNK 0.4162 18 C7 1.3107 1.9767 0.2751 C.3 1 UNK 0.3733 19 C8 2.4932 -0.9076 -1.4883 C.3 1 UNK 0.2156 20 C9 -0.1580 0.7835 -1.3196 C.2 1 UNK 0.4961 21 C10 -0.9303 2.8501 -0.0241 C.2 1 UNK 0.6681 22 C11 -2.4192 1.6820 -1.6091 C.3 1 UNK 0.2165 23 C12 0.6436 3.9700 1.5590 C.3 1 UNK 0.1458 24 C13 2.1452 -2.1481 -0.7898 C.1 1 UNK -0.0317 25 C14 -3.3781 0.8311 -0.8278 C.3 1 UNK 0.1958 26 C15 -4.2420 -1.2466 -0.4353 C.3 1 UNK 0.0750 27 C16 -4.9676 0.6694 0.7630 C.3 1 UNK 0.0496 28 C17 -5.0791 -0.7020 0.5521 C.3 1 UNK 0.0214 29 C18 1.8603 -3.1650 -0.2182 C.1 1 UNK -0.0995 30 C19 -4.3251 -2.6160 -0.6749 C.3 1 UNK -0.0356 31 C20 -5.9707 -1.5150 1.2732 C.3 1 UNK -0.0509 32 C21 -5.8030 1.3722 1.7850 C.3 1 UNK -0.0216 33 C22 1.5131 -4.4017 0.4801 C.3 1 UNK -0.0024 34 C23 -5.2091 -3.4312 0.0381 C.3 1 UNK -0.0597 35 C24 -6.0330 -2.8804 1.0133 C.3 1 UNK -0.0610 36 H 5.2194 -3.3318 1.6882 H 1 UNK 0.1997 37 H1 6.4379 -2.4144 2.3577 H 1 UNK 0.1997 38 H2 6.7573 -3.3976 1.0517 H 1 UNK 0.1997 39 H3 2.9988 2.5097 1.4434 H 1 UNK 0.1787 40 H4 5.3614 -2.0913 -0.3401 H 1 UNK 0.0865 41 H5 3.7372 -1.3877 1.2962 H 1 UNK 0.0522 42 H6 4.9572 -0.4767 2.1610 H 1 UNK 0.0522 43 H7 7.7019 -1.4996 -0.2310 H 1 UNK 0.0321 44 H8 7.4088 -0.5211 1.1936 H 1 UNK 0.0321 45 H9 6.3038 -0.0415 -1.5603 H 1 UNK 0.0282 46 H10 7.5234 0.9166 -0.7299 H 1 UNK 0.0282 47 H11 5.9284 1.6131 0.9225 H 1 UNK 0.0466 48 H12 5.2664 1.9378 -0.6674 H 1 UNK 0.0466 49 H13 3.5329 -0.9325 -1.7399 H 1 UNK 0.1181 50 H14 1.8849 -0.8400 -2.3660 H 1 UNK 0.1181 51 H15 -2.2935 1.2561 -2.5826 H 1 UNK 0.1115 52 H16 -2.8264 2.6697 -1.6686 H 1 UNK 0.1115 53 H17 1.6474 3.8546 1.9110 H 1 UNK 0.0990 54 H18 -0.0339 3.9003 2.3842 H 1 UNK 0.0990 55 H19 0.5376 4.9261 1.0903 H 1 UNK 0.0990 56 H20 -3.7198 -3.0390 -1.3958 H 1 UNK 0.0639 57 H21 -6.5792 -1.0990 1.9955 H 1 UNK 0.0625 58 H22 -5.5628 2.4149 1.7862 H 1 UNK 0.0293 59 H23 -5.6053 0.9595 2.7522 H 1 UNK 0.0293 60 H24 -6.8386 1.2450 1.5478 H 1 UNK 0.0293 61 H25 2.3407 -5.0787 0.4393 H 1 UNK 0.0362 62 H26 0.6623 -4.8496 0.0106 H 1 UNK 0.0362 63 H27 1.2822 -4.1818 1.5015 H 1 UNK 0.0362 64 H28 -5.2502 -4.4432 -0.1597 H 1 UNK 0.0618 65 H29 -6.6863 -3.4803 1.5408 H 1 UNK 0.0618 @BOND 1 1 20 2 2 2 21 2 3 3 12 1 4 3 15 1 5 3 16 1 6 4 16 1 7 4 17 1 8 4 19 1 9 5 11 1 10 6 16 1 11 6 18 1 12 7 18 1 13 7 21 am 14 7 23 1 15 8 20 am 16 8 21 am 17 8 22 1 18 9 25 1 19 9 26 1 20 10 25 1 21 10 27 1 22 11 12 1 23 11 13 1 24 13 14 1 25 14 15 1 26 17 18 1 27 17 20 1 28 19 24 1 29 22 25 1 30 24 29 3 31 26 28 1 32 26 30 1 33 27 28 1 34 27 32 1 35 28 31 1 36 29 33 1 37 30 34 1 38 31 35 1 39 34 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 19 49 1 54 19 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 35 65 1 @MOLECULE FDBD01555 71 68 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 13.5368 -7.6994 1.4829 Na 1 UNK 0.0000 2 Gd 6.2832 -4.4294 2.2530 Gd 1 UNK 0.0000 3 C 5.4455 -4.3040 -1.8929 C.2 1 UNK 0.0000 4 O 4.9475 -5.4146 -2.2161 O.co2 1 UNK -0.5000 5 O1 4.7929 -3.3730 -1.3483 O.co2 1 UNK -0.5000 6 C1 6.9013 -4.0816 -2.1829 C.3 1 UNK 0.0000 7 O2 1.6742 -5.4142 1.4746 O.co2 1 UNK -0.5000 8 C2 2.6216 -5.0950 0.7071 C.2 1 UNK 0.0000 9 C3 4.0190 -5.1313 1.2611 C.3 1 UNK 0.0000 10 C4 4.4048 -7.4712 0.8061 C.3 1 UNK 0.0000 11 N 4.8380 -6.0966 0.5125 N.4 1 UNK 1.0000 12 O3 4.0669 -8.2394 -1.4114 O.co2 1 UNK -0.5000 13 C5 3.5246 -7.9529 -0.3114 C.2 1 UNK 0.0000 14 C6 6.2619 -5.9220 0.8362 C.3 1 UNK 0.0000 15 C7 7.1098 -6.6881 -0.1962 C.3 1 UNK 0.0000 16 N1 8.5353 -6.4051 0.0175 N.4 1 UNK 1.0000 17 C8 9.0871 -5.7600 -1.1837 C.3 1 UNK 0.0000 18 C9 9.0270 -4.2257 -1.0361 C.3 1 UNK 0.0000 19 N2 7.6234 -3.7895 -0.9358 N.4 1 UNK 1.0000 20 C10 7.5179 -2.3541 -0.6272 C.3 1 UNK 0.0000 21 C11 6.9273 -2.1949 0.7455 C.2 1 UNK 0.0000 22 O4 5.9765 -1.3817 0.8914 O.co2 1 UNK -0.5000 23 O5 2.4672 -4.7543 -0.4953 O.co2 1 UNK -0.5000 24 O6 2.2870 -8.0463 -0.0933 O.co2 1 UNK -0.5000 25 C12 9.2376 -7.6684 0.2902 C.3 1 UNK 0.0000 26 C13 10.6460 -7.4000 0.7354 C.2 1 UNK 0.0000 27 O7 11.5397 -7.3518 -0.1501 O.co2 1 UNK -0.5000 28 O8 10.8623 -7.2413 1.9652 O.co2 1 UNK -0.5000 29 O9 7.4072 -2.8850 1.6829 O.co2 1 UNK -0.5000 30 C14 9.8357 -3.7732 0.2017 C.3 1 UNK 0.0000 31 C15 11.2846 -4.2513 0.1561 C.ar 1 UNK 0.0000 32 C16 11.9471 -4.4325 -1.0608 C.ar 1 UNK 0.0000 33 C17 13.2587 -4.9132 -1.0773 C.ar 1 UNK 0.0000 34 C18 13.9303 -5.1856 0.1202 C.ar 1 UNK 0.0000 35 C19 13.2770 -4.9727 1.3360 C.ar 1 UNK 0.0000 36 C20 11.9591 -4.5137 1.3536 C.ar 1 UNK 0.0000 37 O10 15.2412 -5.6668 0.1194 O.3 1 UNK 0.0000 38 C21 15.8440 -5.7894 -1.1743 C.3 1 UNK 0.0000 39 C22 17.2550 -6.3873 -1.0265 C.3 1 UNK 0.0000 40 Na1 13.9639 -7.8446 -0.8252 Na 1 UNK 0.0000 41 H 7.0066 -3.2558 -2.8551 H 1 UNK 0.0000 42 H1 7.3101 -4.9652 -2.6268 H 1 UNK 0.0000 43 H2 3.9836 -5.4213 2.2904 H 1 UNK 0.0000 44 H3 4.4557 -4.1587 1.1701 H 1 UNK 0.0000 45 H4 3.8584 -7.4869 1.7260 H 1 UNK 0.0000 46 H5 5.2591 -8.1093 0.8956 H 1 UNK 0.0000 47 H6 4.7125 -5.9253 -0.4851 H 1 UNK 0.0000 48 H7 6.4566 -6.3060 1.8158 H 1 UNK 0.0000 49 H8 6.5133 -4.8823 0.8095 H 1 UNK 0.0000 50 H9 6.8311 -6.3804 -1.1824 H 1 UNK 0.0000 51 H10 6.9386 -7.7382 -0.0825 H 1 UNK 0.0000 52 H11 8.6559 -5.7777 0.8126 H 1 UNK 0.0000 53 H12 8.5157 -6.0560 -2.0386 H 1 UNK 0.0000 54 H13 10.1068 -6.0605 -1.3057 H 1 UNK 0.0000 55 H14 9.4641 -3.7716 -1.9007 H 1 UNK 0.0000 56 H15 7.1999 -4.3112 -0.1684 H 1 UNK 0.0000 57 H16 6.8867 -1.8770 -1.3476 H 1 UNK 0.0000 58 H17 8.4878 -1.9035 -0.6597 H 1 UNK 0.0000 59 H18 9.2565 -8.2605 -0.6009 H 1 UNK 0.0000 60 H19 8.7217 -8.1908 1.0685 H 1 UNK 0.0000 61 H20 9.3704 -4.1696 1.0799 H 1 UNK 0.0000 62 H21 9.8451 -2.7033 0.2122 H 1 UNK 0.0000 63 H22 11.4675 -4.2112 -1.9474 H 1 UNK 0.0000 64 H23 13.7360 -5.0686 -1.9790 H 1 UNK 0.0000 65 H24 13.7701 -5.1553 2.2240 H 1 UNK 0.0000 66 H25 11.4791 -4.3669 2.2553 H 1 UNK 0.0000 67 H26 15.9115 -4.8235 -1.6297 H 1 UNK 0.0000 68 H27 15.2464 -6.4310 -1.7876 H 1 UNK 0.0000 69 H28 17.8520 -5.7452 -0.4131 H 1 UNK 0.0000 70 H29 17.7065 -6.4789 -1.9922 H 1 UNK 0.0000 71 H30 17.1871 -7.3533 -0.5715 H 1 UNK 0.0000 @BOND 1 3 4 ar 2 3 5 ar 3 6 3 1 4 19 6 1 5 8 7 ar 6 9 8 1 7 8 23 ar 8 11 9 1 9 11 10 1 10 10 13 1 11 14 11 1 12 13 12 ar 13 13 24 ar 14 15 14 1 15 16 15 1 16 17 16 1 17 16 25 1 18 18 17 1 19 18 19 1 20 18 30 1 21 19 20 1 22 20 21 1 23 21 22 ar 24 21 29 ar 25 25 26 1 26 26 27 ar 27 26 28 ar 28 30 31 1 29 31 32 ar 30 31 36 ar 31 32 33 ar 32 33 34 ar 33 34 35 ar 34 34 37 1 35 35 36 ar 36 37 38 1 37 38 39 1 38 6 41 1 39 6 42 1 40 9 43 1 41 9 44 1 42 10 45 1 43 10 46 1 44 11 47 1 45 14 48 1 46 14 49 1 47 15 50 1 48 15 51 1 49 16 52 1 50 17 53 1 51 17 54 1 52 18 55 1 53 19 56 1 54 20 57 1 55 20 58 1 56 25 59 1 57 25 60 1 58 30 61 1 59 30 62 1 60 32 63 1 61 33 64 1 62 35 65 1 63 36 66 1 64 38 67 1 65 38 68 1 66 39 69 1 67 39 70 1 68 39 71 1 @MOLECULE FDBD01556 58 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9428 -3.1565 0.3990 O.3 1 UNK -0.4649 2 O1 1.1737 -2.0443 -1.4704 O.2 1 UNK -0.2509 3 C -1.5123 -2.3382 -0.6570 C.3 1 UNK -0.0395 4 C1 -2.8762 -2.6635 -0.0466 C.3 1 UNK -0.0343 5 C2 -0.3773 -2.9137 0.1890 C.3 1 UNK 0.0452 6 C3 -3.9962 -2.1328 -0.8922 C.2 1 UNK -0.0876 7 C4 -4.5533 -0.9248 -0.7187 C.2 1 UNK -0.0842 8 C5 -4.1247 0.0454 0.3432 C.3 1 UNK -0.0165 9 C6 0.9790 -2.6379 -0.4186 C.2 1 UNK 0.3071 10 C7 -4.3555 1.4679 -0.0803 C.2 1 UNK -0.0839 11 C8 -1.9225 2.2183 0.1811 C.3 1 UNK -0.0165 12 C9 -3.3835 2.3924 -0.1427 C.2 1 UNK -0.0839 13 C10 0.3349 0.8083 1.5809 C.3 1 UNK -0.0165 14 C11 -1.5425 2.4661 1.6121 C.2 1 UNK -0.0839 15 C12 -0.5359 1.8383 2.2388 C.2 1 UNK -0.0839 16 C13 2.6012 2.4932 0.5426 C.3 1 UNK -0.0165 17 C14 3.2913 -2.9717 -0.0436 C.3 1 UNK 0.0896 18 C15 1.7160 0.8014 2.1675 C.2 1 UNK -0.0839 19 C16 2.7271 1.5525 1.7049 C.2 1 UNK -0.0839 20 C17 3.6058 2.1850 -0.5292 C.2 1 UNK -0.0842 21 C18 1.8636 1.9075 -2.3130 C.3 1 UNK -0.0376 22 C19 3.2735 1.9240 -1.8024 C.2 1 UNK -0.0879 23 C20 4.2313 -3.5982 0.9641 C.3 1 UNK -0.0306 24 C21 1.4396 3.2813 -2.8086 C.3 1 UNK -0.0618 25 H -1.4003 -1.2757 -0.7150 H 1 UNK 0.0273 26 H1 -1.4641 -2.7763 -1.6320 H 1 UNK 0.0273 27 H2 -2.9359 -2.2227 0.9265 H 1 UNK 0.0307 28 H3 -2.9736 -3.7275 0.0113 H 1 UNK 0.0307 29 H4 -0.5102 -3.9723 0.2709 H 1 UNK 0.0378 30 H5 -0.4105 -2.4436 1.1496 H 1 UNK 0.0378 31 H6 -4.3588 -2.7313 -1.6507 H 1 UNK 0.0569 32 H7 -5.3200 -0.6469 -1.3512 H 1 UNK 0.0572 33 H8 -3.0821 -0.0934 0.5397 H 1 UNK 0.0350 34 H9 -4.7076 -0.1408 1.2209 H 1 UNK 0.0350 35 H10 -5.3141 1.7504 -0.3376 H 1 UNK 0.0572 36 H11 -1.3664 2.8982 -0.4299 H 1 UNK 0.0350 37 H12 -1.7012 1.1885 -0.0070 H 1 UNK 0.0350 38 H13 -3.6718 3.3348 -0.4491 H 1 UNK 0.0572 39 H14 0.4021 1.0261 0.5354 H 1 UNK 0.0350 40 H15 -0.1033 -0.1545 1.7416 H 1 UNK 0.0350 41 H16 -2.0881 3.1608 2.1457 H 1 UNK 0.0572 42 H17 -0.3506 2.0764 3.2257 H 1 UNK 0.0572 43 H18 2.7574 3.4940 0.8874 H 1 UNK 0.0350 44 H19 1.6221 2.3809 0.1258 H 1 UNK 0.0350 45 H20 3.5010 -1.9258 -0.1278 H 1 UNK 0.0694 46 H21 3.4248 -3.4348 -0.9989 H 1 UNK 0.0694 47 H22 1.8988 0.1832 2.9734 H 1 UNK 0.0572 48 H23 3.6429 1.4791 2.1749 H 1 UNK 0.0572 49 H24 4.6054 2.1733 -0.2730 H 1 UNK 0.0572 50 H25 1.2098 1.6053 -1.5217 H 1 UNK 0.0305 51 H26 1.8089 1.2212 -3.1321 H 1 UNK 0.0305 52 H27 4.0337 1.7225 -2.4706 H 1 UNK 0.0569 53 H28 4.0943 -3.1321 1.9175 H 1 UNK 0.0262 54 H29 5.2424 -3.4610 0.6420 H 1 UNK 0.0262 55 H30 4.0216 -4.6443 1.0451 H 1 UNK 0.0262 56 H31 1.4881 3.9822 -2.0016 H 1 UNK 0.0233 57 H32 0.4370 3.2330 -3.1793 H 1 UNK 0.0233 58 H33 2.0954 3.5953 -3.5936 H 1 UNK 0.0233 @BOND 1 1 9 1 2 1 17 1 3 2 9 2 4 3 4 1 5 3 5 1 6 4 6 1 7 5 9 1 8 6 7 2 9 7 8 1 10 8 10 1 11 10 12 2 12 11 12 1 13 11 14 1 14 13 15 1 15 13 18 1 16 14 15 2 17 16 19 1 18 16 20 1 19 17 23 1 20 18 19 2 21 20 22 2 22 21 22 1 23 21 24 1 24 3 25 1 25 3 26 1 26 4 27 1 27 4 28 1 28 5 29 1 29 5 30 1 30 6 31 1 31 7 32 1 32 8 33 1 33 8 34 1 34 10 35 1 35 11 36 1 36 11 37 1 37 12 38 1 38 13 39 1 39 13 40 1 40 14 41 1 41 15 42 1 42 16 43 1 43 16 44 1 44 17 45 1 45 17 46 1 46 18 47 1 47 19 48 1 48 20 49 1 49 21 50 1 50 21 51 1 51 22 52 1 52 23 53 1 53 23 54 1 54 23 55 1 55 24 56 1 56 24 57 1 57 24 58 1 @MOLECULE FDBD01557 110 113 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.0060 -9.0310 -0.7685 C.3 1 UNK 0.0461 2 C1 5.1374 -9.0159 0.2184 C.2 1 UNK 0.2588 3 N 6.2481 -9.6908 -0.1376 N.am 1 UNK -0.2996 4 C2 7.3862 -9.7188 0.7672 C.3 1 UNK 0.0998 5 C3 8.4837 -10.5874 0.2173 C.2 1 UNK 0.2340 6 N1 9.6041 -10.6592 0.9611 N.am 1 UNK -0.3025 7 C4 10.7298 -11.4295 0.4659 C.3 1 UNK 0.0996 8 C5 11.9918 -10.6193 0.5664 C.2 1 UNK 0.2340 9 N2 13.0991 -11.1641 0.0261 N.am 1 UNK -0.3022 10 C6 14.3417 -10.4164 0.0806 C.3 1 UNK 0.1034 11 C7 15.5305 -11.3208 -0.0893 C.2 1 UNK 0.2342 12 N3 16.7280 -10.7361 0.1077 N.am 1 UNK -0.3040 13 C8 17.9513 -11.4924 -0.0766 C.3 1 UNK 0.0847 14 C9 19.1059 -10.5885 0.2587 C.2 1 UNK 0.1868 15 N4 2.7606 -9.4447 -0.1052 N.4 1 UNK 0.2450 16 C10 19.1827 -10.0728 1.6656 C.3 1 UNK 0.1492 17 C11 1.6134 -9.1312 -0.9726 C.3 1 UNK -0.0073 18 C12 0.3132 -9.6025 -0.2899 C.3 1 UNK 0.0878 19 O 0.3809 -11.0111 -0.0311 O.3 1 UNK -0.3693 20 C13 1.4690 -11.3040 0.8554 C.3 1 UNK 0.0878 21 C14 2.8008 -10.8846 0.2008 C.3 1 UNK -0.0073 22 O1 19.9504 -10.2763 -0.5651 O.2 1 UNK -0.2923 23 O2 15.3825 -12.4959 -0.3854 O.2 1 UNK -0.2738 24 O3 11.9772 -9.5270 1.1116 O.2 1 UNK -0.2738 25 O4 8.3385 -11.1704 -0.8455 O.2 1 UNK -0.2738 26 O5 5.0127 -8.4124 1.2722 O.2 1 UNK -0.2699 27 C15 14.3331 -9.3087 -0.9938 C.3 1 UNK -0.0007 28 C16 7.9338 -8.2953 0.9987 C.3 1 UNK -0.0220 29 C17 18.0480 -11.9912 -1.5327 C.3 1 UNK -0.0251 30 C18 10.8555 -12.7378 1.2703 C.3 1 UNK -0.0236 31 O6 20.3629 -10.2734 2.3958 O.3 1 UNK -0.3605 32 C19 19.4212 -11.2766 2.6711 C.3 1 UNK 0.0847 33 C20 15.5717 -8.4321 -0.8426 C.ar 1 UNK -0.0451 34 C21 8.2940 -7.6400 -0.3482 C.3 1 UNK -0.0255 35 C22 7.6812 -6.2460 -0.4095 C.ar 1 UNK -0.0473 36 C23 8.4957 -5.1215 -0.2545 C.ar 1 UNK -0.0586 37 C24 7.9359 -3.8422 -0.3043 C.ar 1 UNK -0.0615 38 C25 6.5619 -3.6885 -0.5072 C.ar 1 UNK -0.0617 39 C26 5.7487 -4.8137 -0.6661 C.ar 1 UNK -0.0615 40 C27 6.3084 -6.0932 -0.6202 C.ar 1 UNK -0.0586 41 C28 16.6174 -8.5438 -1.7626 C.ar 1 UNK -0.0585 42 C29 17.7937 -7.8142 -1.5720 C.ar 1 UNK -0.0615 43 C30 17.9055 -6.9441 -0.4847 C.ar 1 UNK -0.0617 44 C31 16.8343 -6.7855 0.3986 C.ar 1 UNK -0.0615 45 C32 15.6653 -7.5295 0.2196 C.ar 1 UNK -0.0585 46 C33 11.7926 -13.7241 0.5462 C.3 1 UNK -0.0446 47 C34 11.1855 -14.1312 -0.8097 C.3 1 UNK -0.0626 48 C35 11.9898 -14.9783 1.4170 C.3 1 UNK -0.0626 49 C36 18.6652 -13.4021 -1.5583 C.3 1 UNK -0.0446 50 C37 18.6012 -13.9618 -2.9908 C.3 1 UNK -0.0626 51 C38 20.1341 -13.3464 -1.0973 C.3 1 UNK -0.0626 52 C39 18.1076 -9.1284 2.2339 C.3 1 UNK -0.0266 53 H 4.2327 -9.7191 -1.5559 H 1 UNK 0.0913 54 H1 3.8785 -8.0471 -1.1693 H 1 UNK 0.0913 55 H2 6.2887 -10.1604 -1.0019 H 1 UNK 0.1496 56 H3 7.0502 -10.1240 1.6988 H 1 UNK 0.0595 57 H4 9.6586 -10.1959 1.8281 H 1 UNK 0.1495 58 H5 10.5688 -11.6739 -0.5633 H 1 UNK 0.0594 59 H6 13.0660 -12.0522 -0.3975 H 1 UNK 0.1495 60 H7 14.4227 -9.9616 1.0458 H 1 UNK 0.0598 61 H8 16.7728 -9.7905 0.3782 H 1 UNK 0.1494 62 H9 17.9657 -12.3510 0.5618 H 1 UNK 0.0578 63 H10 2.6605 -8.9350 0.7726 H 1 UNK 0.2040 64 H11 1.7268 -9.6336 -1.9105 H 1 UNK 0.0837 65 H12 1.5681 -8.0751 -1.1387 H 1 UNK 0.0837 66 H13 -0.5184 -9.3993 -0.9318 H 1 UNK 0.0613 67 H14 0.1918 -9.0797 0.6357 H 1 UNK 0.0613 68 H15 1.4884 -12.3541 1.0597 H 1 UNK 0.0613 69 H16 1.3373 -10.7624 1.7687 H 1 UNK 0.0613 70 H17 3.6084 -11.0846 0.8737 H 1 UNK 0.0837 71 H18 2.9463 -11.4391 -0.7027 H 1 UNK 0.0837 72 H19 13.4559 -8.7072 -0.8768 H 1 UNK 0.0336 73 H20 14.3352 -9.7585 -1.9647 H 1 UNK 0.0336 74 H21 8.8093 -8.3484 1.6116 H 1 UNK 0.0291 75 H22 7.1838 -7.7067 1.4846 H 1 UNK 0.0291 76 H23 18.6643 -11.3231 -2.0973 H 1 UNK 0.0290 77 H24 17.0682 -12.0252 -1.9614 H 1 UNK 0.0290 78 H25 9.8878 -13.1823 1.3744 H 1 UNK 0.0290 79 H26 11.2628 -12.5154 2.2344 H 1 UNK 0.0290 80 H27 19.5618 -12.2730 2.3073 H 1 UNK 0.0593 81 H28 18.9383 -11.6783 3.5373 H 1 UNK 0.0593 82 H29 7.9091 -8.2353 -1.1497 H 1 UNK 0.0314 83 H30 9.3577 -7.5684 -0.4391 H 1 UNK 0.0314 84 H31 9.5102 -5.2356 -0.1033 H 1 UNK 0.0620 85 H32 8.5371 -3.0110 -0.1913 H 1 UNK 0.0618 86 H33 6.1477 -2.7438 -0.5397 H 1 UNK 0.0618 87 H34 4.7342 -4.6997 -0.8174 H 1 UNK 0.0618 88 H35 5.7087 -6.9242 -0.7418 H 1 UNK 0.0620 89 H36 16.5211 -9.1642 -2.5816 H 1 UNK 0.0620 90 H37 18.5789 -7.9179 -2.2336 H 1 UNK 0.0618 91 H38 18.7803 -6.4178 -0.3336 H 1 UNK 0.0618 92 H39 16.9067 -6.1189 1.1831 H 1 UNK 0.0618 93 H40 14.8730 -7.4126 0.8704 H 1 UNK 0.0620 94 H41 12.7370 -13.2498 0.3785 H 1 UNK 0.0296 95 H42 10.2404 -14.6064 -0.6490 H 1 UNK 0.0232 96 H43 11.8462 -14.8103 -1.3068 H 1 UNK 0.0232 97 H44 11.0482 -13.2597 -1.4151 H 1 UNK 0.0232 98 H45 11.0437 -15.4499 1.5826 H 1 UNK 0.0232 99 H46 12.4172 -14.6965 2.3566 H 1 UNK 0.0232 100 H47 12.6455 -15.6602 0.9170 H 1 UNK 0.0232 101 H48 18.1143 -14.0365 -0.8957 H 1 UNK 0.0296 102 H49 19.1537 -13.3234 -3.6482 H 1 UNK 0.0232 103 H50 17.5812 -14.0066 -3.3110 H 1 UNK 0.0232 104 H51 19.0242 -14.9445 -3.0090 H 1 UNK 0.0232 105 H52 20.6909 -12.7132 -1.7561 H 1 UNK 0.0232 106 H53 20.5505 -14.3319 -1.1132 H 1 UNK 0.0232 107 H54 20.1811 -12.9554 -0.1024 H 1 UNK 0.0232 108 H55 17.9492 -8.3179 1.5536 H 1 UNK 0.0262 109 H56 18.4337 -8.7435 3.1775 H 1 UNK 0.0262 110 H57 17.1928 -9.6675 2.3656 H 1 UNK 0.0262 @BOND 1 1 2 1 2 1 15 1 3 2 3 am 4 2 26 2 5 3 4 1 6 4 5 1 7 4 28 1 8 5 6 am 9 5 25 2 10 6 7 1 11 7 8 1 12 7 30 1 13 8 9 am 14 8 24 2 15 9 10 1 16 10 11 1 17 10 27 1 18 11 12 am 19 11 23 2 20 12 13 1 21 13 14 1 22 13 29 1 23 14 22 2 24 15 17 1 25 15 21 1 26 14 16 1 27 16 31 1 28 16 32 1 29 16 52 1 30 17 18 1 31 18 19 1 32 19 20 1 33 20 21 1 34 27 33 1 35 28 34 1 36 29 49 1 37 30 46 1 38 31 32 1 39 33 41 ar 40 33 45 ar 41 34 35 1 42 35 36 ar 43 35 40 ar 44 36 37 ar 45 37 38 ar 46 38 39 ar 47 39 40 ar 48 41 42 ar 49 42 43 ar 50 43 44 ar 51 44 45 ar 52 46 47 1 53 46 48 1 54 49 50 1 55 49 51 1 56 1 53 1 57 1 54 1 58 3 55 1 59 4 56 1 60 6 57 1 61 7 58 1 62 9 59 1 63 10 60 1 64 12 61 1 65 13 62 1 66 15 63 1 67 17 64 1 68 17 65 1 69 18 66 1 70 18 67 1 71 20 68 1 72 20 69 1 73 21 70 1 74 21 71 1 75 27 72 1 76 27 73 1 77 28 74 1 78 28 75 1 79 29 76 1 80 29 77 1 81 30 78 1 82 30 79 1 83 32 80 1 84 32 81 1 85 34 82 1 86 34 83 1 87 36 84 1 88 37 85 1 89 38 86 1 90 39 87 1 91 40 88 1 92 41 89 1 93 42 90 1 94 43 91 1 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-12.0086 2.1060 N.am 1 UNK -0.3017 17 C11 10.1937 -13.2647 1.6854 C.2 1 UNK 0.2348 18 C12 9.8043 -13.5356 0.2489 C.3 1 UNK 0.1091 19 N3 8.5326 -12.9265 -0.1235 N.am 1 UNK -0.3017 20 C13 7.4035 -13.2433 0.5456 C.2 1 UNK 0.2343 21 C14 6.1001 -12.8155 -0.0808 C.3 1 UNK 0.1034 22 C15 4.9169 -13.6154 0.5044 C.3 1 UNK -0.0007 23 O 10.2760 -14.2050 2.4590 O.2 1 UNK -0.2737 24 C16 10.8836 -13.0180 -0.7260 C.3 1 UNK 0.0309 25 O1 7.4000 -13.8775 1.5890 O.2 1 UNK -0.2738 26 C17 3.6650 -13.3908 -0.3366 C.ar 1 UNK -0.0449 27 N4 5.8304 -11.3947 0.0628 N.am 1 UNK -0.3022 28 C18 5.1580 -10.7593 -0.9200 C.2 1 UNK 0.2340 29 O2 5.2869 -6.8861 0.5234 O.2 1 UNK -0.2737 30 C19 7.8716 -5.6932 0.5856 C.3 1 UNK 0.0309 31 O3 7.8091 -6.0328 -4.0295 O.2 1 UNK -0.2696 32 N5 8.2703 -8.6560 -4.1841 N.4 1 UNK 0.2280 33 S2 9.6329 -6.1006 0.7690 S.3 1 UNK -0.0907 34 C20 11.7029 -10.3457 0.8469 C.2 1 UNK 0.2348 35 N6 12.3833 -9.8221 1.8877 N.am 1 UNK -0.3020 36 C21 13.6453 -9.1253 1.6947 C.3 1 UNK 0.1078 37 C22 14.7327 -9.4800 2.6686 C.2 1 UNK 0.2370 38 N7 15.7193 -8.5833 2.8922 N.am 1 UNK -0.2884 39 O4 12.0863 -10.3791 -0.3105 O.2 1 UNK -0.2737 40 C23 2.7186 -12.4412 0.0565 C.ar 1 UNK -0.0551 41 C24 1.5970 -12.2031 -0.7418 C.ar 1 UNK -0.0199 42 C25 1.4128 -12.9278 -1.9221 C.ar 1 UNK 0.1169 43 C26 2.3430 -13.9001 -2.2975 C.ar 1 UNK -0.0199 44 C27 3.4683 -14.1339 -1.5034 C.ar 1 UNK -0.0551 45 O5 0.3042 -12.6823 -2.7228 O.3 1 UNK -0.5068 46 O6 4.8329 -11.2980 -1.9663 O.2 1 UNK -0.2738 47 O7 14.6820 -10.5607 3.2332 O.2 1 UNK -0.2735 48 C28 16.7853 -8.9020 3.8165 C.3 1 UNK 0.0156 49 C29 17.7492 -7.7135 3.6346 C.3 1 UNK -0.0350 50 C30 17.1020 -6.7218 2.6429 C.3 1 UNK -0.0243 51 C31 15.7382 -7.2992 2.2174 C.3 1 UNK 0.1023 52 C32 14.6422 -6.3908 2.7031 C.2 1 UNK 0.2342 53 O8 13.8212 -6.7970 3.5103 O.2 1 UNK -0.2738 54 N8 14.6323 -5.1410 2.1969 N.am 1 UNK -0.3027 55 C33 13.5970 -4.2127 2.6187 C.3 1 UNK 0.0966 56 C34 13.6769 -2.9502 1.7991 C.2 1 UNK 0.2337 57 C35 13.7573 -3.9075 4.1225 C.3 1 UNK -0.0381 58 O9 14.1801 -1.9484 2.2816 O.2 1 UNK -0.2738 59 N9 13.1794 -2.9484 0.5457 N.am 1 UNK -0.3017 60 C36 12.6054 -4.1630 -0.0017 C.3 1 UNK 0.1091 61 C37 11.1948 -3.8806 -0.5609 C.3 1 UNK 0.0309 62 C38 13.5411 -4.7200 -1.0400 C.2 1 UNK 0.2348 63 S3 10.4351 -5.4767 -0.9899 S.3 1 UNK -0.0907 64 N10 14.6739 -5.2864 -0.5736 N.am 1 UNK -0.3003 65 C39 15.6396 -5.8520 -1.5036 C.3 1 UNK 0.1252 66 O10 13.2556 -4.6536 -2.2252 O.2 1 UNK -0.2737 67 C40 16.7523 -6.4945 -0.7144 C.2 1 UNK 0.2363 68 N11 16.7344 -7.8383 -0.5996 N.am 1 UNK -0.3051 69 C41 17.8171 -8.4985 0.1098 C.3 1 UNK 0.0882 70 C42 16.1804 -4.7198 -2.4072 C.3 1 UNK 0.0792 71 O11 16.6825 -3.6350 -1.6209 O.3 1 UNK -0.3897 72 C43 17.2813 -5.2399 -3.3524 C.3 1 UNK -0.0367 73 S4 12.3985 -14.0241 -0.6289 S.3 1 UNK -0.0907 74 S5 13.4858 -13.1019 0.8155 S.3 1 UNK -0.0907 75 C44 17.4078 -9.8647 0.5826 C.2 1 UNK 0.2308 76 N12 16.3573 -10.4402 -0.0392 N.am 1 UNK -0.3019 77 O12 17.6225 -5.7978 -0.2166 O.2 1 UNK -0.2737 78 C45 14.0743 -8.6921 0.2793 C.3 1 UNK 0.0506 79 C46 13.0520 -7.7149 -0.2195 C.2 1 UNK 0.2127 80 O13 12.6850 -7.7463 -1.3825 O.2 1 UNK -0.2760 81 N13 12.5718 -6.8400 0.6805 N.am 1 UNK -0.3293 82 O14 18.0286 -10.3846 1.4957 O.2 1 UNK -0.2741 83 C47 15.8802 -11.7534 0.3688 C.3 1 UNK 0.1091 84 C48 14.4212 -11.8538 -0.1226 C.3 1 UNK 0.0309 85 C49 16.7312 -12.8259 -0.2545 C.2 1 UNK 0.2347 86 N14 17.9977 -12.9155 0.1965 N.am 1 UNK -0.3055 87 C50 18.8648 -13.9515 -0.3343 C.3 1 UNK 0.0666 88 C51 20.3067 -13.7049 0.1478 C.3 1 UNK -0.0039 89 O15 16.2711 -13.5617 -1.1136 O.2 1 UNK -0.2737 90 C52 18.3949 -15.3050 0.1201 C.2 1 UNK 0.0623 91 O16 18.0347 -15.4419 1.3201 O.co2 1 UNK -0.5479 92 O17 18.3725 -16.2337 -0.7306 O.co2 1 UNK -0.5479 93 C53 21.2427 -14.7092 -0.5150 C.ar 1 UNK -0.0450 94 C54 21.5761 -15.8925 0.1486 C.ar 1 UNK -0.0551 95 C55 22.4133 -16.8254 -0.4682 C.ar 1 UNK -0.0199 96 C56 22.9243 -16.5689 -1.7435 C.ar 1 UNK 0.1169 97 C57 22.6026 -15.3784 -2.3999 C.ar 1 UNK -0.0199 98 C58 21.7631 -14.4464 -1.7848 C.ar 1 UNK -0.0551 99 O18 23.7534 -17.4986 -2.3592 O.3 1 UNK -0.5068 100 O19 2.6835 -8.3947 1.5294 O.co2 1 UNK -0.5498 101 O20 1.9491 -6.8230 0.1358 O.co2 1 UNK -0.5498 102 H 1.4601 -8.8116 -1.3651 H 1 UNK 0.0325 103 H1 2.2231 -9.9892 -0.3247 H 1 UNK 0.0325 104 H2 3.7371 -7.8606 -1.8457 H 1 UNK 0.0291 105 H3 3.5393 -9.5008 -2.4116 H 1 UNK 0.0291 106 H4 4.5084 -9.2289 0.3548 H 1 UNK 0.0595 107 H5 6.5801 -8.7375 -1.6558 H 1 UNK 0.1495 108 H6 8.0988 -7.3996 -0.6072 H 1 UNK 0.0603 109 H7 7.1601 -4.9622 -1.8794 H 1 UNK 0.1497 110 H8 7.1427 -8.5092 -2.4436 H 1 UNK 0.0957 111 H9 9.2628 -7.6625 -1.1357 H 1 UNK 0.0445 112 H10 10.1379 -8.3695 -2.4374 H 1 UNK 0.0445 113 H11 9.1613 -9.9859 2.7098 H 1 UNK 0.0407 114 H12 10.0412 -8.8449 1.7630 H 1 UNK 0.0407 115 H13 9.9043 -11.3123 0.2887 H 1 UNK 0.0603 116 H14 10.6935 -11.8413 3.0444 H 1 UNK 0.1495 117 H15 9.7078 -14.5988 0.1774 H 1 UNK 0.0603 118 H16 8.4973 -12.2813 -0.8663 H 1 UNK 0.1495 119 H17 6.2029 -13.0211 -1.1258 H 1 UNK 0.0598 120 H18 4.7323 -13.2913 1.5073 H 1 UNK 0.0336 121 H19 5.1611 -14.6571 0.4973 H 1 UNK 0.0336 122 H20 11.1213 -12.0048 -0.4772 H 1 UNK 0.0407 123 H21 10.4983 -13.0822 -1.7221 H 1 UNK 0.0407 124 H22 6.1324 -10.9050 0.8617 H 1 UNK 0.1495 125 H23 7.3393 -5.8991 1.4907 H 1 UNK 0.0407 126 H24 7.7132 -4.6565 0.3731 H 1 UNK 0.0407 127 H25 9.1094 -8.2415 -4.5897 H 1 UNK 0.2002 128 H26 7.4721 -8.4714 -4.7917 H 1 UNK 0.2002 129 H27 8.4001 -9.6633 -4.0899 H 1 UNK 0.2002 130 H28 12.0177 -9.9136 2.7972 H 1 UNK 0.1495 131 H29 13.3421 -8.1470 2.0044 H 1 UNK 0.0599 132 H30 2.8479 -11.9162 0.9355 H 1 UNK 0.0621 133 H31 0.9045 -11.4919 -0.4597 H 1 UNK 0.0654 134 H32 2.1989 -14.4457 -3.1615 H 1 UNK 0.0654 135 H33 4.1537 -14.8548 -1.7783 H 1 UNK 0.0621 136 H34 -0.3201 -12.0303 -2.4715 H 1 UNK 0.2921 137 H35 17.2579 -9.8265 3.5581 H 1 UNK 0.0465 138 H36 16.4518 -9.0308 4.8250 H 1 UNK 0.0465 139 H37 18.6833 -8.0599 3.2442 H 1 UNK 0.0281 140 H38 17.9305 -7.2347 4.5742 H 1 UNK 0.0281 141 H39 17.7303 -6.6036 1.7849 H 1 UNK 0.0288 142 H40 16.9740 -5.7645 3.1034 H 1 UNK 0.0288 143 H41 15.5959 -7.3920 1.1610 H 1 UNK 0.0597 144 H42 15.3186 -4.8607 1.5490 H 1 UNK 0.1495 145 H43 12.6339 -4.6520 2.4628 H 1 UNK 0.0592 146 H44 14.7167 -3.4669 4.2967 H 1 UNK 0.0252 147 H45 13.6753 -4.8161 4.6816 H 1 UNK 0.0252 148 H46 12.9911 -3.2278 4.4321 H 1 UNK 0.0252 149 H47 13.2056 -2.1264 0.0045 H 1 UNK 0.1495 150 H48 12.4878 -4.9007 0.7644 H 1 UNK 0.0603 151 H49 11.2659 -3.2654 -1.4334 H 1 UNK 0.0407 152 H50 10.6007 -3.3681 0.1666 H 1 UNK 0.0407 153 H51 14.8467 -5.3169 0.3951 H 1 UNK 0.1496 154 H52 15.1852 -6.5967 -2.1232 H 1 UNK 0.0621 155 H53 15.9992 -8.3637 -0.9904 H 1 UNK 0.1492 156 H54 18.0921 -7.9047 0.9564 H 1 UNK 0.0558 157 H55 18.6434 -8.6072 -0.5613 H 1 UNK 0.0558 158 H56 15.3644 -4.3645 -3.0012 H 1 UNK 0.0614 159 H57 17.4236 -3.9454 -1.0775 H 1 UNK 0.2099 160 H58 18.1068 -5.5998 -2.7745 H 1 UNK 0.0255 161 H59 17.6107 -4.4446 -3.9880 H 1 UNK 0.0255 162 H60 16.8907 -6.0363 -3.9508 H 1 UNK 0.0255 163 H61 15.9088 -9.9667 -0.7767 H 1 UNK 0.1495 164 H62 14.1129 -9.5434 -0.3678 H 1 UNK 0.0381 165 H63 15.0462 -8.2450 0.2993 H 1 UNK 0.0381 166 H64 12.9019 -6.8567 1.6079 H 1 UNK 0.1449 167 H65 11.8899 -6.1824 0.4125 H 1 UNK 0.1449 168 H66 15.9348 -11.8834 1.4295 H 1 UNK 0.0603 169 H67 14.4208 -12.1246 -1.1578 H 1 UNK 0.0407 170 H68 13.9519 -10.9033 0.0227 H 1 UNK 0.0407 171 H69 18.3305 -12.2867 0.8770 H 1 UNK 0.1494 172 H70 18.8363 -13.9225 -1.4035 H 1 UNK 0.0563 173 H71 20.3525 -13.8221 1.2104 H 1 UNK 0.0335 174 H72 20.6056 -12.7116 -0.1146 H 1 UNK 0.0335 175 H73 21.2043 -16.0773 1.0934 H 1 UNK 0.0621 176 H74 22.6543 -17.7035 0.0176 H 1 UNK 0.0654 177 H75 22.9851 -15.1874 -3.3392 H 1 UNK 0.0654 178 H76 21.5277 -13.5652 -2.2676 H 1 UNK 0.0621 179 H77 23.9695 -18.2973 -1.9195 H 1 UNK 0.2921 @BOND 1 1 2 1 2 1 100 ar 3 1 101 ar 4 2 3 1 5 3 4 1 6 4 5 1 7 5 6 am 8 6 29 2 9 6 7 1 10 7 8 1 11 7 30 1 12 8 9 am 13 9 10 1 14 9 31 2 15 10 11 1 16 10 32 1 17 11 12 1 18 12 13 1 19 13 14 1 20 14 15 1 21 15 16 1 22 15 34 1 23 16 17 am 24 17 18 1 25 17 23 2 26 18 19 1 27 18 24 1 28 19 20 am 29 20 21 1 30 20 25 2 31 21 22 1 32 21 27 1 33 22 26 1 34 24 73 1 35 26 40 ar 36 26 44 ar 37 27 28 am 38 28 4 1 39 28 46 2 40 30 33 1 41 33 63 1 42 34 35 am 43 34 39 2 44 35 36 1 45 36 37 1 46 36 78 1 47 37 38 am 48 37 47 2 49 38 48 1 50 40 41 ar 51 41 42 ar 52 42 43 ar 53 42 45 1 54 43 44 ar 55 48 49 1 56 49 50 1 57 38 51 1 58 51 50 1 59 51 52 1 60 52 53 2 61 52 54 am 62 54 55 1 63 55 56 1 64 55 57 1 65 56 58 2 66 56 59 am 67 59 60 1 68 60 61 1 69 60 62 1 70 62 64 am 71 62 66 2 72 63 61 1 73 64 65 1 74 65 67 1 75 65 70 1 76 67 68 am 77 67 77 2 78 68 69 1 79 69 75 1 80 70 71 1 81 70 72 1 82 73 74 1 83 75 76 am 84 75 82 2 85 78 79 1 86 79 80 2 87 79 81 am 88 76 83 1 89 83 84 1 90 83 85 1 91 84 74 1 92 85 86 am 93 85 89 2 94 86 87 1 95 87 88 1 96 87 90 1 97 88 93 1 98 90 91 ar 99 90 92 ar 100 93 94 ar 101 93 98 ar 102 94 95 ar 103 95 96 ar 104 96 97 ar 105 96 99 1 106 97 98 ar 107 2 102 1 108 2 103 1 109 3 104 1 110 3 105 1 111 4 106 1 112 5 107 1 113 7 108 1 114 8 109 1 115 10 110 1 116 11 111 1 117 11 112 1 118 14 113 1 119 14 114 1 120 15 115 1 121 16 116 1 122 18 117 1 123 19 118 1 124 21 119 1 125 22 120 1 126 22 121 1 127 24 122 1 128 24 123 1 129 27 124 1 130 30 125 1 131 30 126 1 132 32 127 1 133 32 128 1 134 32 129 1 135 35 130 1 136 36 131 1 137 40 132 1 138 41 133 1 139 43 134 1 140 44 135 1 141 45 136 1 142 48 137 1 143 48 138 1 144 49 139 1 145 49 140 1 146 50 141 1 147 50 142 1 148 51 143 1 149 54 144 1 150 55 145 1 151 57 146 1 152 57 147 1 153 57 148 1 154 59 149 1 155 60 150 1 156 61 151 1 157 61 152 1 158 64 153 1 159 65 154 1 160 68 155 1 161 69 156 1 162 69 157 1 163 70 158 1 164 71 159 1 165 72 160 1 166 72 161 1 167 72 162 1 168 76 163 1 169 78 164 1 170 78 165 1 171 81 166 1 172 81 167 1 173 83 168 1 174 84 169 1 175 84 170 1 176 86 171 1 177 87 172 1 178 88 173 1 179 88 174 1 180 94 175 1 181 95 176 1 182 97 177 1 183 98 178 1 184 99 179 1 @MOLECULE FDBD01559 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 S 9.1433 -0.9877 -1.0178 S.2 1 UNK -0.0608 2 O -6.7149 1.7236 -0.2338 O.3 1 UNK -0.3819 3 O1 4.6383 -0.1939 -0.8011 O.2 1 UNK -0.2751 4 N -3.9264 1.2166 -0.7428 N.4 1 UNK 0.2293 5 N1 3.7348 1.1260 0.9237 N.am 1 UNK -0.2852 6 N2 7.2883 -1.6881 0.6408 N.ar 1 UNK -0.2296 7 N3 8.7363 -3.4282 -0.0419 N.pl3 1 UNK -0.3375 8 C -2.5643 0.9785 -0.2769 C.3 1 UNK -0.0295 9 C1 -4.8308 0.1888 -0.2480 C.3 1 UNK -0.0028 10 C2 -1.5983 2.0603 -0.7808 C.3 1 UNK 0.0126 11 C3 -6.2673 0.4562 -0.7135 C.3 1 UNK 0.1197 12 C4 -0.1972 1.8139 -0.3333 C.ar 1 UNK -0.0422 13 C5 -7.2203 -0.6042 -0.2072 C.ar 1 UNK -0.0141 14 C6 0.6637 1.0507 -1.1221 C.ar 1 UNK -0.0566 15 C7 0.2526 2.3478 0.8743 C.ar 1 UNK -0.0566 16 C8 2.4240 1.3553 0.5043 C.ar 1 UNK 0.0334 17 C9 1.9742 0.8214 -0.7033 C.ar 1 UNK -0.0402 18 C10 1.5631 2.1184 1.2933 C.ar 1 UNK -0.0402 19 C11 -7.4596 -1.7479 -0.9690 C.ar 1 UNK -0.0559 20 C12 -7.8600 -0.4380 1.0211 C.ar 1 UNK -0.0559 21 C13 -8.3385 -2.7254 -0.5026 C.ar 1 UNK -0.0614 22 C14 -8.7388 -1.4156 1.4877 C.ar 1 UNK -0.0614 23 C15 -8.9781 -2.5592 0.7258 C.ar 1 UNK -0.0617 24 C16 4.7399 0.3905 0.2729 C.2 1 UNK 0.2230 25 C17 6.0297 0.3932 1.0820 C.3 1 UNK 0.0671 26 C18 7.1413 -0.3368 0.3958 C.ar 1 UNK 0.0593 27 C19 8.0529 0.2203 -0.4763 C.ar 1 UNK 0.0007 28 C20 8.3122 -2.1364 -0.0512 C.ar 1 UNK 0.1557 29 H -6.1156 2.4184 -0.5484 H 1 UNK 0.2105 30 H1 -3.9369 1.2081 -1.7627 H 1 UNK 0.2015 31 H2 -4.2379 2.1220 -0.3913 H 1 UNK 0.2015 32 H3 3.9876 1.5308 1.7848 H 1 UNK 0.1548 33 H4 9.5122 -3.6955 -0.5857 H 1 UNK 0.1442 34 H5 8.2674 -4.0963 0.5086 H 1 UNK 0.1442 35 H6 -2.2361 0.0253 -0.6356 H 1 UNK 0.0817 36 H7 -2.5669 1.0036 0.7928 H 1 UNK 0.0817 37 H8 -4.8041 0.1836 0.8217 H 1 UNK 0.0843 38 H9 -4.5165 -0.7586 -0.6335 H 1 UNK 0.0843 39 H10 -1.9182 3.0101 -0.4061 H 1 UNK 0.0365 40 H11 -1.6108 2.0407 -1.8505 H 1 UNK 0.0365 41 H12 -6.2598 0.4421 -1.7834 H 1 UNK 0.0698 42 H13 0.3310 0.6557 -2.0156 H 1 UNK 0.0621 43 H14 -0.3843 2.9126 1.4578 H 1 UNK 0.0621 44 H15 2.6111 0.2567 -1.2869 H 1 UNK 0.0636 45 H16 1.8958 2.5132 2.1869 H 1 UNK 0.0636 46 H17 -6.9863 -1.8708 -1.8778 H 1 UNK 0.0621 47 H18 -7.6831 0.4082 1.5847 H 1 UNK 0.0621 48 H19 -8.5156 -3.5715 -1.0663 H 1 UNK 0.0618 49 H20 -9.2119 -1.2928 2.3966 H 1 UNK 0.0618 50 H21 -9.6284 -3.2824 1.0709 H 1 UNK 0.0618 51 H22 5.8432 -0.0754 2.0257 H 1 UNK 0.0423 52 H23 6.3356 1.4117 1.2006 H 1 UNK 0.0423 53 H24 8.0755 1.2124 -0.7597 H 1 UNK 0.0712 @BOND 1 1 27 ar 2 1 28 ar 3 2 11 1 4 3 24 2 5 4 8 1 6 4 9 1 7 5 16 1 8 5 24 am 9 6 26 ar 10 6 28 ar 11 7 28 1 12 8 10 1 13 9 11 1 14 10 12 1 15 11 13 1 16 12 14 ar 17 12 15 ar 18 13 19 ar 19 13 20 ar 20 14 17 ar 21 15 18 ar 22 16 17 ar 23 16 18 ar 24 19 21 ar 25 20 22 ar 26 21 23 ar 27 22 23 ar 28 24 25 1 29 25 26 1 30 26 27 ar 31 2 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 14 42 1 45 15 43 1 46 17 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 25 51 1 54 25 52 1 55 27 53 1 @MOLECULE FDBD01560 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8387 -1.1860 1.2328 O.2 1 UNK -0.2745 2 N -2.7859 0.5393 0.0847 N.am 1 UNK -0.2989 3 N1 0.8909 0.1120 0.5831 N.pl3 1 UNK -0.3142 4 N2 1.8727 -1.4591 -0.9231 N.ar 1 UNK -0.3335 5 N3 5.5328 -0.2180 0.2548 N.ar 1 UNK -0.1940 6 N4 4.2819 -1.7087 -1.1692 N.ar 1 UNK -0.1765 7 N5 -7.0088 -1.6817 0.4468 N.1 1 UNK -0.1961 8 C -0.3481 0.2334 -0.1542 C.3 1 UNK 0.0428 9 C1 -0.2788 1.3938 -1.1686 C.3 1 UNK -0.0224 10 C2 -1.6398 1.5216 -1.8766 C.3 1 UNK -0.0328 11 C3 -1.5246 0.3790 0.8136 C.3 1 UNK 0.0335 12 C4 -2.8068 1.6339 -0.8943 C.3 1 UNK 0.0151 13 C5 0.1444 2.7335 -0.5514 C.3 1 UNK -0.0606 14 C6 2.0185 -0.4841 0.0103 C.ar 1 UNK 0.1155 15 C7 -3.8761 -0.2703 0.4066 C.2 1 UNK 0.2295 16 C8 0.9345 0.6169 1.9528 C.3 1 UNK 0.0023 17 C9 3.3083 -0.0918 0.3822 C.ar 1 UNK 0.1106 18 C10 -5.1670 0.0128 -0.3195 C.3 1 UNK 0.1112 19 C11 4.3676 -0.7396 -0.2414 C.ar 1 UNK 0.3152 20 C12 3.8711 0.8497 1.2816 C.ar 1 UNK 0.0203 21 C13 2.9952 -2.0018 -1.4462 C.ar 1 UNK 0.1011 22 C14 5.2425 0.7497 1.1822 C.ar 1 UNK 0.1722 23 C15 -6.1859 -0.9347 0.1131 C.1 1 UNK 0.0719 24 H 0.9803 -1.7606 -1.2093 H 1 UNK 0.1680 25 H1 6.4388 -0.4950 -0.0129 H 1 UNK 0.4545 26 H2 -0.5032 -0.6605 -0.7215 H 1 UNK 0.0518 27 H3 0.4893 1.1540 -1.8739 H 1 UNK 0.0317 28 H4 -1.7897 0.6572 -2.4892 H 1 UNK 0.0284 29 H5 -1.6189 2.4194 -2.4583 H 1 UNK 0.0284 30 H6 -1.5835 -0.4956 1.4272 H 1 UNK 0.0483 31 H7 -1.3655 1.2488 1.4161 H 1 UNK 0.0483 32 H8 -2.7374 2.5672 -0.3755 H 1 UNK 0.0465 33 H9 -3.7211 1.5758 -1.4472 H 1 UNK 0.0465 34 H10 -0.5836 3.0393 0.1707 H 1 UNK 0.0233 35 H11 0.2165 3.4737 -1.3207 H 1 UNK 0.0233 36 H12 1.0954 2.6216 -0.0739 H 1 UNK 0.0233 37 H13 -0.0168 1.0339 2.2096 H 1 UNK 0.0428 38 H14 1.6880 1.3727 2.0305 H 1 UNK 0.0428 39 H15 1.1643 -0.1860 2.6217 H 1 UNK 0.0428 40 H16 -5.0124 -0.0864 -1.3736 H 1 UNK 0.0513 41 H17 -5.4894 1.0088 -0.0983 H 1 UNK 0.0513 42 H18 3.3492 1.4923 1.8979 H 1 UNK 0.0686 43 H19 2.8473 -2.7396 -2.1525 H 1 UNK 0.1029 44 H20 5.9307 1.3061 1.7131 H 1 UNK 0.1376 @BOND 1 1 15 2 2 2 11 1 3 2 12 1 4 2 15 am 5 3 8 1 6 3 14 1 7 3 16 1 8 4 14 ar 9 4 21 ar 10 5 19 ar 11 5 22 ar 12 6 19 ar 13 6 21 ar 14 7 23 3 15 8 9 1 16 8 11 1 17 9 10 1 18 9 13 1 19 10 12 1 20 14 17 ar 21 15 18 1 22 17 19 ar 23 17 20 ar 24 18 23 1 25 20 22 ar 26 4 24 1 27 5 25 1 28 8 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 18 40 1 43 18 41 1 44 20 42 1 45 21 43 1 46 22 44 1 @MOLECULE FDBD01561 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 8.5637 0.0664 1.7635 Cl 1 UNK -0.0830 2 F -1.2169 0.0167 -2.4433 F 1 UNK -0.2034 3 F1 7.2232 -1.7777 -2.0515 F 1 UNK -0.1658 4 F2 8.7320 -0.4271 -1.2746 F 1 UNK -0.1658 5 F3 8.2754 -2.2692 -0.2130 F 1 UNK -0.1658 6 O -4.4257 2.2979 0.2138 O.3 1 UNK -0.4558 7 O1 1.8906 1.3942 1.2893 O.2 1 UNK -0.2522 8 O2 -5.3484 -2.5412 1.3375 O.2 1 UNK -0.2685 9 N 3.0459 0.1849 -0.3516 N.am 1 UNK -0.2692 10 N1 0.7847 0.5838 -0.6054 N.am 1 UNK -0.2667 11 N2 -7.4898 -0.4222 -0.4809 N.ar 1 UNK -0.2501 12 N3 -7.4196 -2.9549 0.3806 N.am 1 UNK -0.3132 13 C 4.3508 0.1508 0.1403 C.ar 1 UNK 0.0354 14 C1 6.6571 -0.5316 -0.0894 C.ar 1 UNK 0.0748 15 C2 -0.5450 1.0207 -0.3985 C.ar 1 UNK 0.0704 16 C3 5.3523 -0.4986 -0.5816 C.ar 1 UNK -0.0274 17 C4 -3.1473 1.8769 0.0122 C.ar 1 UNK 0.1313 18 C5 4.6542 0.7673 1.3541 C.ar 1 UNK -0.0390 19 C6 6.9604 0.0849 1.1244 C.ar 1 UNK 0.0527 20 C7 -1.5151 0.7168 -1.3396 C.ar 1 UNK 0.1480 21 C8 -0.8486 1.7434 0.7436 C.ar 1 UNK -0.0342 22 C9 -2.8254 1.1480 -1.1327 C.ar 1 UNK 0.0177 23 C10 -2.1588 2.1746 0.9503 C.ar 1 UNK -0.0174 24 C11 5.9590 0.7344 1.8462 C.ar 1 UNK -0.0411 25 C12 1.8999 0.7867 0.2234 C.2 1 UNK 0.3082 26 C13 7.7014 -1.2364 -0.8937 C.3 1 UNK 0.4188 27 C14 -5.4462 1.3910 -0.0183 C.ar 1 UNK 0.1321 28 C15 -5.3269 0.1046 0.4623 C.ar 1 UNK 0.0112 29 C16 -6.3756 -0.7636 0.2046 C.ar 1 UNK 0.1288 30 C17 -6.5590 1.7957 -0.7239 C.ar 1 UNK -0.0012 31 C18 -7.5524 0.8519 -0.9287 C.ar 1 UNK 0.0319 32 C19 -6.3235 -2.1358 0.6788 C.2 1 UNK 0.2623 33 C20 -7.5265 -4.3333 0.8020 C.3 1 UNK 0.0004 34 H 2.9025 -0.2698 -1.2130 H 1 UNK 0.1564 35 H1 0.9482 0.0749 -1.4322 H 1 UNK 0.1565 36 H2 -8.1580 -2.5706 -0.1450 H 1 UNK 0.1487 37 H3 5.1279 -0.9546 -1.4798 H 1 UNK 0.0642 38 H4 3.9133 1.2478 1.8881 H 1 UNK 0.0636 39 H5 -0.1131 1.9605 1.4342 H 1 UNK 0.0638 40 H6 -3.5567 0.9277 -1.8267 H 1 UNK 0.0684 41 H7 -2.3969 2.7139 1.7973 H 1 UNK 0.0655 42 H8 6.1834 1.1906 2.7443 H 1 UNK 0.0633 43 H9 -4.4937 -0.1984 0.9905 H 1 UNK 0.0677 44 H10 -6.6482 2.7589 -1.0836 H 1 UNK 0.0669 45 H11 -8.3920 1.1392 -1.4556 H 1 UNK 0.0831 46 H12 -6.6544 -4.6045 1.3594 H 1 UNK 0.0426 47 H13 -7.6102 -4.9638 -0.0584 H 1 UNK 0.0426 48 H14 -8.3941 -4.4520 1.4169 H 1 UNK 0.0426 @BOND 1 1 19 1 2 2 20 1 3 3 26 1 4 4 26 1 5 5 26 1 6 6 17 1 7 6 27 1 8 7 25 2 9 8 32 2 10 9 13 1 11 9 25 am 12 10 15 1 13 10 25 am 14 11 29 ar 15 11 31 ar 16 12 32 am 17 12 33 1 18 13 16 ar 19 13 18 ar 20 14 16 ar 21 14 19 ar 22 14 26 1 23 15 20 ar 24 15 21 ar 25 17 22 ar 26 17 23 ar 27 18 24 ar 28 19 24 ar 29 20 22 ar 30 21 23 ar 31 27 28 ar 32 27 30 ar 33 28 29 ar 34 29 32 1 35 30 31 ar 36 9 34 1 37 10 35 1 38 12 36 1 39 16 37 1 40 18 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 28 43 1 46 30 44 1 47 31 45 1 48 33 46 1 49 33 47 1 50 33 48 1 @MOLECULE FDBD01562 63 67 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6933 2.9555 0.4917 S.2 1 UNK -0.0978 2 S1 5.2383 2.6232 -0.3418 S.2 1 UNK -0.0978 3 O 2.1749 -0.7814 0.4042 O.3 1 UNK -0.4532 4 O1 -4.2355 0.2082 -0.7899 O.3 1 UNK -0.4918 5 O2 2.2526 -0.1117 2.6041 O.2 1 UNK -0.2467 6 O3 3.1395 2.3014 1.9580 O.3 1 UNK -0.3690 7 N -0.5397 -2.8932 -0.1157 N.4 1 UNK 0.2460 8 C 2.0262 -3.1345 -0.1799 C.3 1 UNK 0.0108 9 C1 0.0940 -1.8967 0.8708 C.3 1 UNK 0.0082 10 C2 -0.1441 -4.3235 0.2817 C.3 1 UNK -0.0296 11 C3 -0.0313 -2.5989 -1.5330 C.3 1 UNK -0.0296 12 C4 1.6188 -2.0302 0.8071 C.3 1 UNK 0.1457 13 C5 1.3805 -4.4462 0.2770 C.3 1 UNK -0.0059 14 C6 1.4834 -2.7971 -1.5761 C.3 1 UNK -0.0059 15 C7 -2.0539 -2.7539 -0.0778 C.3 1 UNK -0.0268 16 C8 -2.4319 -1.3277 -0.4392 C.3 1 UNK 0.0218 17 C9 -3.9424 -1.1428 -0.4616 C.3 1 UNK 0.0944 18 C10 2.4511 0.1045 1.4142 C.2 1 UNK 0.3500 19 C11 3.0070 1.4103 0.8451 C.3 1 UNK 0.2256 20 C12 1.9820 2.0106 -0.1238 C.ar 1 UNK 0.0370 21 C13 4.4025 1.2450 0.2365 C.ar 1 UNK 0.0370 22 C14 -5.3993 0.7287 -0.2862 C.ar 1 UNK 0.1205 23 C15 1.9330 1.9008 -1.4961 C.ar 1 UNK -0.0479 24 C16 5.1341 0.0896 0.0713 C.ar 1 UNK -0.0479 25 C17 -6.4947 -0.1042 -0.0579 C.ar 1 UNK -0.0199 26 C18 -5.4883 2.0916 -0.0023 C.ar 1 UNK -0.0199 27 C19 0.8230 2.6018 -2.0495 C.ar 1 UNK -0.0544 28 C20 6.3977 0.3392 -0.5379 C.ar 1 UNK -0.0544 29 C21 0.0658 3.2206 -1.0793 C.ar 1 UNK -0.0240 30 C22 6.5835 1.6756 -0.8152 C.ar 1 UNK -0.0240 31 C23 -7.6792 0.4256 0.4540 C.ar 1 UNK -0.0583 32 C24 -6.6728 2.6214 0.5097 C.ar 1 UNK -0.0583 33 C25 -7.7681 1.7882 0.7378 C.ar 1 UNK -0.0615 34 H 2.2723 2.4322 2.3725 H 1 UNK 0.2117 35 H1 3.0924 -3.2188 -0.2122 H 1 UNK 0.0342 36 H2 -0.2434 -2.1112 1.8633 H 1 UNK 0.0852 37 H3 -0.1920 -0.8993 0.6096 H 1 UNK 0.0852 38 H4 -0.5606 -5.0171 -0.4185 H 1 UNK 0.0815 39 H5 -0.5181 -4.5399 1.2606 H 1 UNK 0.0815 40 H6 -0.2674 -1.5887 -1.7951 H 1 UNK 0.0815 41 H7 -0.5003 -3.2638 -2.2279 H 1 UNK 0.0815 42 H8 1.9907 -2.2977 1.7740 H 1 UNK 0.0791 43 H9 1.7175 -4.6782 1.2657 H 1 UNK 0.0321 44 H10 1.6616 -5.2237 -0.4023 H 1 UNK 0.0321 45 H11 1.7138 -3.5991 -2.2459 H 1 UNK 0.0321 46 H12 1.9398 -1.8898 -1.9128 H 1 UNK 0.0321 47 H13 -2.4099 -2.9806 0.9054 H 1 UNK 0.0816 48 H14 -2.4956 -3.4319 -0.7779 H 1 UNK 0.0816 49 H15 -2.0386 -1.0979 -1.4074 H 1 UNK 0.0350 50 H16 -2.0232 -0.6727 0.3017 H 1 UNK 0.0350 51 H17 -4.3730 -1.7922 -1.1949 H 1 UNK 0.0698 52 H18 -4.3511 -1.3796 0.4985 H 1 UNK 0.0698 53 H19 2.6196 1.3729 -2.0573 H 1 UNK 0.0627 54 H20 4.8056 -0.8466 0.3553 H 1 UNK 0.0627 55 H21 -6.4288 -1.1125 -0.2677 H 1 UNK 0.0654 56 H22 -4.6779 2.7079 -0.1710 H 1 UNK 0.0654 57 H23 0.6111 2.6413 -3.0587 H 1 UNK 0.0623 58 H24 7.0922 -0.3950 -0.7468 H 1 UNK 0.0623 59 H25 -0.7800 3.7782 -1.2761 H 1 UNK 0.0693 60 H26 7.4334 2.0604 -1.2563 H 1 UNK 0.0693 61 H27 -8.4897 -0.1906 0.6227 H 1 UNK 0.0619 62 H28 -6.7388 3.6296 0.7197 H 1 UNK 0.0619 63 H29 -8.6444 2.1802 1.1166 H 1 UNK 0.0618 @BOND 1 1 20 ar 2 1 29 ar 3 2 21 ar 4 2 30 ar 5 3 12 1 6 3 18 1 7 4 17 1 8 4 22 1 9 5 18 2 10 6 19 1 11 7 9 1 12 7 10 1 13 7 11 1 14 7 15 1 15 8 12 1 16 8 13 1 17 8 14 1 18 9 12 1 19 10 13 1 20 11 14 1 21 15 16 1 22 16 17 1 23 18 19 1 24 19 20 1 25 19 21 1 26 20 23 ar 27 21 24 ar 28 22 25 ar 29 22 26 ar 30 23 27 ar 31 24 28 ar 32 25 31 ar 33 26 32 ar 34 27 29 ar 35 28 30 ar 36 31 33 ar 37 32 33 ar 38 6 34 1 39 8 35 1 40 9 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 17 51 1 56 17 52 1 57 23 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 31 61 1 66 32 62 1 67 33 63 1 @MOLECULE FDBD01563 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1657 1.1150 1.4113 S.2 1 UNK -0.0174 2 F -5.8995 -1.4283 0.5251 F 1 UNK -0.2046 3 F1 3.6195 3.1488 -0.3259 F 1 UNK -0.1659 4 F2 5.4054 2.7851 0.8497 F 1 UNK -0.1659 5 F3 5.4545 2.5188 -1.3079 F 1 UNK -0.1659 6 O 1.3282 -3.2530 -0.8529 O.2 1 UNK -0.2725 7 O1 -7.2932 0.5451 -0.4942 O.2 1 UNK -0.2701 8 N -1.1211 -1.0095 0.1636 N.am 1 UNK -0.2676 9 N1 1.1445 -1.1134 0.0966 N.am 1 UNK -0.2196 10 N2 -6.4271 2.6213 0.0680 N.am 1 UNK -0.3143 11 N3 7.7793 0.4166 0.0864 N.1 1 UNK -0.1909 12 C -0.8343 -2.4126 -0.1432 C.3 1 UNK 0.1123 13 C1 0.6786 -2.3323 -0.3672 C.2 1 UNK 0.2489 14 C2 -1.0280 -3.3515 1.0563 C.3 1 UNK -0.0349 15 C3 -1.4871 -2.9445 -1.4218 C.3 1 UNK -0.0349 16 C4 0.0764 -0.3061 0.5093 C.2 1 UNK 0.1515 17 C5 -2.4336 -0.4389 0.0707 C.ar 1 UNK 0.0392 18 C6 2.5338 -0.7823 0.0933 C.ar 1 UNK 0.0436 19 C7 -3.5521 -1.2222 0.3468 C.ar 1 UNK -0.0042 20 C8 -2.5854 0.8970 -0.2947 C.ar 1 UNK -0.0394 21 C9 2.9347 0.5465 -0.0476 C.ar 1 UNK -0.0270 22 C10 3.4906 -1.7880 0.2314 C.ar 1 UNK -0.0386 23 C11 -4.8287 -0.6672 0.2571 C.ar 1 UNK 0.1372 24 C12 -3.8620 1.4519 -0.3847 C.ar 1 UNK -0.0451 25 C13 4.2917 0.8694 -0.0506 C.ar 1 UNK 0.0739 26 C14 -4.9835 0.6700 -0.1087 C.ar 1 UNK 0.0719 27 C15 4.8476 -1.4651 0.2286 C.ar 1 UNK -0.0420 28 C16 5.2482 -0.1364 0.0874 C.ar 1 UNK 0.0635 29 C17 4.6841 2.3041 -0.2038 C.3 1 UNK 0.4187 30 C18 -6.3128 1.2531 -0.2036 C.2 1 UNK 0.2466 31 C19 6.6466 0.1690 0.0869 C.1 1 UNK 0.0997 32 C20 -7.6809 3.3396 0.0382 C.3 1 UNK 0.0004 33 H -5.6091 3.1215 0.2915 H 1 UNK 0.1487 34 H1 -0.5534 -2.9314 1.9184 H 1 UNK 0.0255 35 H2 -0.5921 -4.3039 0.8378 H 1 UNK 0.0255 36 H3 -2.0735 -3.4734 1.2486 H 1 UNK 0.0255 37 H4 -1.3211 -2.2530 -2.2213 H 1 UNK 0.0255 38 H5 -2.5389 -3.0609 -1.2634 H 1 UNK 0.0255 39 H6 -1.0575 -3.8914 -1.6743 H 1 UNK 0.0255 40 H7 -3.4364 -2.2114 0.6172 H 1 UNK 0.0665 41 H8 -1.7550 1.4749 -0.4984 H 1 UNK 0.0636 42 H9 2.2271 1.2908 -0.1496 H 1 UNK 0.0642 43 H10 3.1944 -2.7711 0.3357 H 1 UNK 0.0637 44 H11 -3.9767 2.4411 -0.6555 H 1 UNK 0.0626 45 H12 5.5553 -2.2093 0.3310 H 1 UNK 0.0631 46 H13 -8.4719 2.6660 -0.2179 H 1 UNK 0.0426 47 H14 -7.6273 4.1205 -0.6913 H 1 UNK 0.0426 48 H15 -7.8718 3.7640 1.0017 H 1 UNK 0.0426 @BOND 1 1 16 2 2 2 23 1 3 3 29 1 4 4 29 1 5 5 29 1 6 6 13 2 7 7 30 2 8 8 12 1 9 8 16 1 10 8 17 1 11 9 13 am 12 9 16 1 13 9 18 1 14 10 30 am 15 10 32 1 16 11 31 3 17 12 13 1 18 12 14 1 19 12 15 1 20 17 19 ar 21 17 20 ar 22 18 21 ar 23 18 22 ar 24 19 23 ar 25 20 24 ar 26 21 25 ar 27 22 27 ar 28 23 26 ar 29 24 26 ar 30 25 28 ar 31 25 29 1 32 26 30 1 33 27 28 ar 34 28 31 1 35 10 33 1 36 14 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 15 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 24 44 1 47 27 45 1 48 32 46 1 49 32 47 1 50 32 48 1 @MOLECULE FDBD01564 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.3747 3.2889 0.0735 F 1 UNK -0.1659 2 F1 6.3503 2.3410 1.7628 F 1 UNK -0.1659 3 F2 6.7605 1.6459 -0.2564 F 1 UNK -0.1659 4 O -0.2753 -0.9633 0.3235 O.2 1 UNK -0.2699 5 N 7.0973 -0.9282 0.4382 N.4 1 UNK 0.2460 6 N1 9.0928 -2.4913 -0.9520 N.4 1 UNK 0.2405 7 N2 1.0189 0.9624 -0.0575 N.am 1 UNK -0.2815 8 N3 -8.2498 -0.9206 0.1695 N.ar 1 UNK -0.0178 9 N4 -9.3059 -0.2003 1.9969 N.ar 1 UNK -0.2998 10 N5 -7.9908 -1.6107 -0.9768 N.ar 1 UNK 0.0030 11 C 6.7682 -2.2295 -0.1560 C.3 1 UNK 0.0098 12 C1 8.5094 -0.8901 0.8377 C.3 1 UNK 0.0098 13 C2 7.6805 -2.5297 -1.3505 C.3 1 UNK 0.0092 14 C3 9.4224 -1.1909 -0.3559 C.3 1 UNK 0.0092 15 C4 6.2276 -0.6430 1.5777 C.3 1 UNK -0.0050 16 C5 4.8564 -0.2013 1.1400 C.ar 1 UNK 0.0088 17 C6 9.9618 -2.7748 -2.0925 C.3 1 UNK -0.0427 18 C7 4.6375 1.0893 0.6582 C.ar 1 UNK 0.0647 19 C8 3.7963 -1.1040 1.2226 C.ar 1 UNK -0.0513 20 C9 3.3585 1.4770 0.2585 C.ar 1 UNK -0.0284 21 C10 2.5173 -0.7162 0.8231 C.ar 1 UNK -0.0400 22 C11 2.2984 0.5742 0.3410 C.ar 1 UNK 0.0342 23 C12 5.7571 2.0732 0.5630 C.3 1 UNK 0.4179 24 C13 -0.1568 0.2003 -0.0452 C.2 1 UNK 0.2483 25 C14 -1.3682 0.8893 -0.5624 C.ar 1 UNK 0.0382 26 C15 -2.6327 0.5099 -0.1123 C.ar 1 UNK -0.0339 27 C16 -1.2398 1.9164 -1.4974 C.ar 1 UNK -0.0493 28 C17 -3.7691 1.1578 -0.5970 C.ar 1 UNK 0.0291 29 C18 -3.6407 2.1848 -1.5321 C.ar 1 UNK -0.0350 30 C19 -2.3761 2.5640 -1.9823 C.ar 1 UNK -0.0570 31 C20 -4.8358 2.9018 -2.0737 C.3 1 UNK -0.0386 32 C21 -5.0556 0.7499 -0.1207 C.1 1 UNK -0.0549 33 C22 -7.4211 -0.0004 0.7555 C.ar 1 UNK 0.3090 34 C23 -9.3831 -1.0089 0.9593 C.ar 1 UNK 0.3157 35 C24 -6.1355 0.4074 0.2792 C.1 1 UNK 0.0122 36 C25 -8.0925 0.4273 1.8757 C.ar 1 UNK 0.0909 37 C26 -10.3918 -1.9097 0.5443 C.ar 1 UNK 0.0332 38 C27 -10.2173 -2.6276 -0.5712 C.ar 1 UNK -0.0300 39 C28 -8.9479 -2.4203 -1.3084 C.ar 1 UNK 0.0952 40 H 6.9423 -0.2054 -0.2646 H 1 UNK 0.2041 41 H1 9.2483 -3.2149 -0.2501 H 1 UNK 0.2035 42 H2 0.9314 1.8856 -0.3881 H 1 UNK 0.1551 43 H3 -9.9759 -0.0738 2.7071 H 1 UNK 0.1712 44 H4 5.7506 -2.2168 -0.4865 H 1 UNK 0.0868 45 H5 6.9106 -2.9897 0.5834 H 1 UNK 0.0868 46 H6 8.6777 -1.6211 1.6007 H 1 UNK 0.0868 47 H7 8.7355 0.0898 1.2033 H 1 UNK 0.0868 48 H8 7.4502 -3.5026 -1.7317 H 1 UNK 0.0868 49 H9 7.5164 -1.7860 -2.1021 H 1 UNK 0.0868 50 H10 9.2984 -0.4257 -1.0935 H 1 UNK 0.0868 51 H11 10.4357 -1.2185 -0.0132 H 1 UNK 0.0868 52 H12 6.6704 0.1341 2.1650 H 1 UNK 0.0867 53 H13 6.1205 -1.5428 2.1468 H 1 UNK 0.0867 54 H14 9.8175 -2.0280 -2.8451 H 1 UNK 0.0778 55 H15 9.7210 -3.7370 -2.4939 H 1 UNK 0.0778 56 H16 10.9831 -2.7669 -1.7734 H 1 UNK 0.0778 57 H17 3.9582 -2.0588 1.5793 H 1 UNK 0.0623 58 H18 3.1966 2.4318 -0.0982 H 1 UNK 0.0642 59 H19 1.7330 -1.3841 0.8842 H 1 UNK 0.0636 60 H20 -2.7276 -0.2501 0.5793 H 1 UNK 0.0637 61 H21 -0.3042 2.1972 -1.8304 H 1 UNK 0.0625 62 H22 -2.2812 3.3238 -2.6742 H 1 UNK 0.0621 63 H23 -5.7237 2.4979 -1.6338 H 1 UNK 0.0278 64 H24 -4.8755 2.7773 -3.1357 H 1 UNK 0.0278 65 H25 -4.7635 3.9433 -1.8391 H 1 UNK 0.0278 66 H26 -7.7306 1.1296 2.5396 H 1 UNK 0.0884 67 H27 -11.2565 -2.0124 1.0982 H 1 UNK 0.0702 68 H28 -10.9323 -3.2939 -0.9026 H 1 UNK 0.0637 69 H29 -8.8129 -2.9739 -2.1688 H 1 UNK 0.0889 @BOND 1 1 23 1 2 2 23 1 3 3 23 1 4 4 24 2 5 5 11 1 6 5 12 1 7 5 15 1 8 6 13 1 9 6 14 1 10 6 17 1 11 7 22 1 12 7 24 am 13 8 10 ar 14 8 33 ar 15 8 34 ar 16 9 34 ar 17 9 36 ar 18 10 39 ar 19 11 13 1 20 12 14 1 21 15 16 1 22 16 18 ar 23 16 19 ar 24 18 20 ar 25 18 23 1 26 19 21 ar 27 20 22 ar 28 21 22 ar 29 24 25 1 30 25 26 ar 31 25 27 ar 32 26 28 ar 33 27 30 ar 34 28 29 ar 35 28 32 1 36 29 30 ar 37 29 31 1 38 32 35 3 39 33 35 1 40 33 36 ar 41 34 37 ar 42 37 38 ar 43 38 39 ar 44 5 40 1 45 6 41 1 46 7 42 1 47 9 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 14 51 1 56 15 52 1 57 15 53 1 58 17 54 1 59 17 55 1 60 17 56 1 61 19 57 1 62 20 58 1 63 21 59 1 64 26 60 1 65 27 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 31 65 1 70 36 66 1 71 37 67 1 72 38 68 1 73 39 69 1 @MOLECULE FDBD01565 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 Br 6.5659 -0.9627 -3.0049 Br 1 UNK -0.0503 2 O -0.6309 -0.8123 -1.4054 O.3 1 UNK -0.3828 3 O1 1.3636 1.7866 2.6500 O.3 1 UNK -0.4794 4 N 0.4309 -4.5144 0.5611 N.4 1 UNK 0.2310 5 N1 3.3731 1.3541 1.5911 N.ar 1 UNK -0.2127 6 C -0.8150 -0.8215 0.0287 C.3 1 UNK 0.1072 7 C1 -0.1778 0.5331 0.6059 C.3 1 UNK 0.0474 8 C2 0.0215 -2.0486 0.5694 C.3 1 UNK 0.0214 9 C3 -2.2629 -0.9536 0.3885 C.ar 1 UNK -0.0073 10 C4 1.3498 0.6317 0.5720 C.ar 1 UNK 0.0252 11 C5 -0.3742 -3.4293 0.0163 C.3 1 UNK -0.0294 12 C6 -0.8292 1.8322 0.1133 C.ar 1 UNK -0.0367 13 C7 -3.2819 -0.4176 -0.4159 C.ar 1 UNK -0.0120 14 C8 -2.5699 -1.6363 1.5659 C.ar 1 UNK -0.0552 15 C9 2.0217 0.0926 -0.4886 C.ar 1 UNK -0.0436 16 C10 -4.6313 -0.5767 -0.0204 C.ar 1 UNK -0.0175 17 C11 2.0249 1.2440 1.5789 C.ar 1 UNK 0.2190 18 C12 -1.8775 2.3525 0.8329 C.ar 1 UNK -0.0579 19 C13 -0.3366 2.4204 -1.0264 C.ar 1 UNK -0.0579 20 C14 -3.8971 -1.7930 1.9545 C.ar 1 UNK -0.0608 21 C15 -2.9913 0.2725 -1.6040 C.ar 1 UNK -0.0537 22 C16 3.4199 0.1843 -0.5153 C.ar 1 UNK 0.0019 23 C17 -4.9221 -1.2672 1.1676 C.ar 1 UNK -0.0540 24 C18 4.0636 0.8324 0.5597 C.ar 1 UNK 0.0749 25 C19 1.8464 -4.3185 0.2411 C.3 1 UNK -0.0433 26 C20 -0.0299 -5.8069 0.0496 C.3 1 UNK -0.0433 27 C21 -5.6505 -0.0410 -0.8246 C.ar 1 UNK -0.0540 28 C22 -2.4696 3.5336 0.3854 C.ar 1 UNK -0.0615 29 C23 -0.9285 3.6015 -1.4741 C.ar 1 UNK -0.0615 30 C24 -4.0164 0.7984 -2.3906 C.ar 1 UNK -0.0612 31 C25 -1.9950 4.1580 -0.7681 C.ar 1 UNK -0.0617 32 C26 -5.3436 0.6421 -2.0016 C.ar 1 UNK -0.0612 33 C27 4.1723 -0.3486 -1.5758 C.ar 1 UNK -0.0386 34 C28 5.4525 0.9236 0.5324 C.ar 1 UNK -0.0346 35 C29 5.5601 -0.2434 -1.5772 C.ar 1 UNK 0.0186 36 C30 6.2008 0.3935 -0.5214 C.ar 1 UNK -0.0457 37 C31 2.1644 2.4049 3.6499 C.3 1 UNK 0.0804 38 H 0.3134 -0.7260 -1.6096 H 1 UNK 0.2107 39 H1 0.3239 -4.5101 1.5755 H 1 UNK 0.2028 40 H2 -0.4366 0.4350 1.6395 H 1 UNK 0.0430 41 H3 -0.0898 -2.0777 1.6332 H 1 UNK 0.0349 42 H4 1.0256 -1.8819 0.2393 H 1 UNK 0.0349 43 H5 -1.4004 -3.6119 0.2581 H 1 UNK 0.0815 44 H6 -0.2096 -3.4091 -1.0408 H 1 UNK 0.0815 45 H7 -1.8124 -2.0253 2.1490 H 1 UNK 0.0621 46 H8 1.5099 -0.3727 -1.2545 H 1 UNK 0.0629 47 H9 -2.2190 1.8805 1.6847 H 1 UNK 0.0620 48 H10 0.4531 1.9982 -1.5394 H 1 UNK 0.0620 49 H11 -4.1232 -2.2985 2.8254 H 1 UNK 0.0618 50 H12 -2.0093 0.3918 -1.8982 H 1 UNK 0.0624 51 H13 -5.9041 -1.3868 1.4614 H 1 UNK 0.0624 52 H14 1.9755 -4.3206 -0.8211 H 1 UNK 0.0777 53 H15 2.4224 -5.1106 0.6720 H 1 UNK 0.0777 54 H16 2.1755 -3.3812 0.6386 H 1 UNK 0.0777 55 H17 0.0760 -5.8275 -1.0149 H 1 UNK 0.0777 56 H18 -1.0587 -5.9467 0.3085 H 1 UNK 0.0777 57 H19 0.5563 -6.5909 0.4815 H 1 UNK 0.0777 58 H20 -6.6366 -0.1539 -0.5419 H 1 UNK 0.0624 59 H21 -3.2587 3.9454 0.9077 H 1 UNK 0.0618 60 H22 -0.5774 4.0635 -2.3275 H 1 UNK 0.0618 61 H23 -3.7905 1.3037 -3.2616 H 1 UNK 0.0618 62 H24 -2.4330 5.0318 -1.0992 H 1 UNK 0.0618 63 H25 -6.1011 1.0318 -2.5842 H 1 UNK 0.0618 64 H26 3.6929 -0.8208 -2.3583 H 1 UNK 0.0635 65 H27 5.9413 1.3944 1.3098 H 1 UNK 0.0639 66 H28 7.2296 0.4749 -0.5158 H 1 UNK 0.0629 67 H29 1.5343 2.7862 4.4261 H 1 UNK 0.0660 68 H30 2.7206 3.2088 3.2148 H 1 UNK 0.0660 69 H31 2.8407 1.6848 4.0610 H 1 UNK 0.0660 @BOND 1 1 35 1 2 2 6 1 3 3 17 1 4 3 37 1 5 4 11 1 6 4 25 1 7 4 26 1 8 5 17 ar 9 5 24 ar 10 6 7 1 11 6 8 1 12 6 9 1 13 7 10 1 14 7 12 1 15 8 11 1 16 9 13 ar 17 9 14 ar 18 10 15 ar 19 10 17 ar 20 12 18 ar 21 12 19 ar 22 13 16 ar 23 13 21 ar 24 14 20 ar 25 15 22 ar 26 16 23 ar 27 16 27 ar 28 18 28 ar 29 19 29 ar 30 20 23 ar 31 21 30 ar 32 22 24 ar 33 22 33 ar 34 24 34 ar 35 27 32 ar 36 28 31 ar 37 29 31 ar 38 30 32 ar 39 33 35 ar 40 34 36 ar 41 35 36 ar 42 2 38 1 43 4 39 1 44 7 40 1 45 8 41 1 46 8 42 1 47 11 43 1 48 11 44 1 49 14 45 1 50 15 46 1 51 18 47 1 52 19 48 1 53 20 49 1 54 21 50 1 55 23 51 1 56 25 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 31 62 1 67 32 63 1 68 33 64 1 69 34 65 1 70 36 66 1 71 37 67 1 72 37 68 1 73 37 69 1 @MOLECULE FDBD01566 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.1636 0.8835 0.9714 O.2 1 UNK -0.2968 2 O1 4.0941 -2.0217 0.4207 O.2 1 UNK -0.5034 3 O2 5.3512 0.2695 1.0300 O.2 1 UNK -0.2888 4 C -0.7974 -0.7000 -0.4166 C.3 1 UNK -0.0334 5 C1 -0.0130 0.5337 0.1304 C.3 1 UNK -0.0287 6 C2 -2.1739 -0.7328 0.2519 C.3 1 UNK -0.0254 7 C3 -2.9965 0.5295 -0.0762 C.3 1 UNK 0.0293 8 C4 1.4502 0.6410 -0.4554 C.3 1 UNK -0.0038 9 C5 -0.8423 1.8454 0.0137 C.3 1 UNK -0.0483 10 C6 -2.2823 1.7237 0.5468 C.3 1 UNK -0.0404 11 C7 -0.0059 -1.9826 -0.1504 C.3 1 UNK -0.0458 12 C8 -3.1311 -1.8857 -0.0302 C.3 1 UNK -0.0424 13 C9 2.1767 -0.7157 -0.2940 C.2 1 UNK -0.0185 14 C10 1.3779 -1.9115 -0.7842 C.3 1 UNK -0.0271 15 C11 -4.3067 0.1098 0.5654 C.2 1 UNK 0.1395 16 C12 -4.4404 -1.4030 0.6115 C.3 1 UNK 0.0067 17 C13 2.1948 1.7553 0.3312 C.3 1 UNK -0.0364 18 C14 -3.2954 0.7710 -1.5673 C.3 1 UNK -0.0526 19 C15 1.4430 1.0166 -1.9560 C.3 1 UNK -0.0554 20 C16 3.6957 1.7265 0.1289 C.3 1 UNK 0.0143 21 C17 3.4289 -0.8333 0.2067 C.2 1 UNK 0.1589 22 C18 4.2358 0.3809 0.5219 C.2 1 UNK 0.1971 23 H 3.6644 -2.8366 0.2493 H 1 UNK 0.2923 24 H1 -0.9300 -0.6239 -1.4756 H 1 UNK 0.0307 25 H2 0.1308 0.3751 1.1788 H 1 UNK 0.0312 26 H3 -1.8550 -0.8350 1.2681 H 1 UNK 0.0313 27 H4 -0.8877 2.1244 -1.0183 H 1 UNK 0.0269 28 H5 -0.3492 2.5790 0.6167 H 1 UNK 0.0269 29 H6 -2.2527 1.5986 1.6090 H 1 UNK 0.0275 30 H7 -2.8176 2.6136 0.2889 H 1 UNK 0.0275 31 H8 -0.5377 -2.8141 -0.5635 H 1 UNK 0.0271 32 H9 0.1089 -2.0992 0.9070 H 1 UNK 0.0271 33 H10 -2.7891 -2.7913 0.4256 H 1 UNK 0.0272 34 H11 -3.2272 -2.1124 -1.0715 H 1 UNK 0.0272 35 H12 1.2666 -1.8389 -1.8459 H 1 UNK 0.0311 36 H13 1.9107 -2.7968 -0.5063 H 1 UNK 0.0311 37 H14 -4.5256 -1.7509 1.6198 H 1 UNK 0.0342 38 H15 -5.3138 -1.7644 0.1101 H 1 UNK 0.0342 39 H16 1.9896 1.6307 1.3739 H 1 UNK 0.0278 40 H17 1.8419 2.6955 -0.0380 H 1 UNK 0.0278 41 H18 -2.3980 1.0709 -2.0669 H 1 UNK 0.0239 42 H19 -4.0316 1.5416 -1.6633 H 1 UNK 0.0239 43 H20 -3.6643 -0.1316 -2.0079 H 1 UNK 0.0239 44 H21 0.9329 0.2574 -2.5112 H 1 UNK 0.0238 45 H22 2.4501 1.0998 -2.3077 H 1 UNK 0.0238 46 H23 0.9410 1.9524 -2.0870 H 1 UNK 0.0238 47 H24 4.1504 2.4825 0.7343 H 1 UNK 0.0346 48 H25 3.9171 1.9090 -0.9019 H 1 UNK 0.0346 @BOND 1 1 15 2 2 2 21 1 3 3 22 2 4 4 5 1 5 4 6 1 6 4 11 1 7 5 8 1 8 5 9 1 9 6 7 1 10 6 12 1 11 7 10 1 12 7 15 1 13 7 18 1 14 8 13 1 15 8 17 1 16 8 19 1 17 9 10 1 18 11 14 1 19 12 16 1 20 13 14 1 21 13 21 2 22 15 16 1 23 17 20 1 24 20 22 1 25 21 22 1 26 2 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 9 27 1 31 9 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 @MOLECULE FDBD01567 66 70 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.3263 2.2016 -1.2388 S.3 1 UNK -0.0505 2 F -1.9321 -0.6361 -0.8261 F 1 UNK -0.2377 3 F1 -4.4470 -1.4897 2.6041 F 1 UNK -0.2407 4 F2 5.0003 3.8462 -2.3516 F 1 UNK -0.2370 5 O 2.4155 -0.3940 -0.2753 O.3 1 UNK -0.4430 6 O1 -1.6112 2.9398 -0.7866 O.3 1 UNK -0.3886 7 O2 4.0625 1.9241 1.2829 O.2 1 UNK -0.2808 8 O3 4.6291 -0.4969 0.3153 O.2 1 UNK -0.2414 9 O4 -6.5196 -1.9259 -1.8192 O.2 1 UNK -0.2879 10 O5 4.6694 -3.1412 -0.5078 O.2 1 UNK -0.4564 11 C 0.7192 1.2591 0.4740 C.3 1 UNK 0.0216 12 C1 -0.1212 0.1741 1.1817 C.3 1 UNK -0.0251 13 C2 -1.6262 0.4852 1.2213 C.3 1 UNK 0.0030 14 C3 -2.1615 0.6043 -0.2468 C.3 1 UNK 0.1528 15 C4 2.1366 0.6376 0.6630 C.3 1 UNK 0.1894 16 C5 0.6208 -0.0579 2.4975 C.3 1 UNK -0.0425 17 C6 0.2160 1.3627 -0.9807 C.3 1 UNK -0.0140 18 C7 2.1195 0.1262 2.1363 C.3 1 UNK 0.0049 19 C8 -1.3081 1.5890 -1.1035 C.3 1 UNK 0.0910 20 C9 -3.7279 0.8052 -0.3003 C.3 1 UNK 0.0469 21 C10 -2.3760 -0.6116 1.9965 C.3 1 UNK -0.0117 22 C11 0.6393 2.6455 1.1692 C.3 1 UNK -0.0551 23 C12 -3.8864 -0.4280 1.9539 C.3 1 UNK 0.1237 24 C13 -4.3645 -0.3206 0.5273 C.2 1 UNK -0.0198 25 C14 2.9290 -1.1431 2.3852 C.3 1 UNK -0.0583 26 C15 3.2619 1.5955 0.4158 C.2 1 UNK 0.2359 27 C16 -4.2063 2.1561 0.2788 C.3 1 UNK -0.0492 28 C17 -4.2093 0.7686 -1.7436 C.2 1 UNK -0.0674 29 C18 -5.2568 -1.1924 0.0313 C.2 1 UNK -0.0121 30 C19 -5.0954 -0.0990 -2.2414 C.2 1 UNK -0.0179 31 C20 3.6223 -1.0325 -0.1367 C.2 1 UNK 0.3758 32 C21 -5.6925 -1.1346 -1.3792 C.2 1 UNK 0.1788 33 C22 4.7653 3.2853 -1.1354 C.3 1 UNK 0.1429 34 C23 3.5434 -2.4197 -0.5968 C.ar 1 UNK 0.2112 35 C24 2.5036 -3.1110 -1.1073 C.ar 1 UNK -0.0093 36 C25 3.0203 -4.4022 -1.3694 C.ar 1 UNK -0.0231 37 C26 4.3413 -4.3696 -0.9875 C.ar 1 UNK 0.0929 38 H -2.5675 3.0832 -0.8633 H 1 UNK 0.2099 39 H1 -0.1838 -0.7544 0.6536 H 1 UNK 0.0311 40 H2 -1.7919 1.4129 1.7281 H 1 UNK 0.0336 41 H3 0.4390 -1.0462 2.8651 H 1 UNK 0.0272 42 H4 0.3025 0.6130 3.2679 H 1 UNK 0.0272 43 H5 0.4632 0.4536 -1.4879 H 1 UNK 0.0298 44 H6 0.6920 2.2179 -1.4130 H 1 UNK 0.0298 45 H7 2.6061 0.8410 2.7665 H 1 UNK 0.0342 46 H8 -1.5766 1.3826 -2.1185 H 1 UNK 0.0626 47 H9 -2.0565 -0.5894 3.0174 H 1 UNK 0.0300 48 H10 -2.1497 -1.5492 1.5332 H 1 UNK 0.0300 49 H11 0.9907 2.5603 2.1763 H 1 UNK 0.0237 50 H12 -0.3755 2.9846 1.1730 H 1 UNK 0.0237 51 H13 1.2477 3.3468 0.6373 H 1 UNK 0.0237 52 H14 -4.1772 0.4804 2.4389 H 1 UNK 0.0699 53 H15 2.5283 -1.9426 1.7977 H 1 UNK 0.0234 54 H16 2.8770 -1.4017 3.4222 H 1 UNK 0.0234 55 H17 3.9493 -0.9751 2.1103 H 1 UNK 0.0234 56 H18 -3.8939 2.2375 1.2990 H 1 UNK 0.0242 57 H19 -5.2738 2.2082 0.2274 H 1 UNK 0.0242 58 H20 -3.7823 2.9578 -0.2891 H 1 UNK 0.0242 59 H21 -3.8195 1.4714 -2.3909 H 1 UNK 0.0583 60 H22 -5.6476 -1.9201 0.6499 H 1 UNK 0.0656 61 H23 -5.3635 -0.0435 -3.2364 H 1 UNK 0.0653 62 H24 5.6196 2.7156 -0.8346 H 1 UNK 0.0736 63 H25 4.5793 4.0566 -0.4175 H 1 UNK 0.0736 64 H26 1.5425 -2.7726 -1.2708 H 1 UNK 0.0657 65 H27 2.5092 -5.2059 -1.7668 H 1 UNK 0.0649 66 H28 4.9927 -5.1671 -1.0558 H 1 UNK 0.1029 @BOND 1 1 26 1 2 1 33 1 3 2 14 1 4 3 23 1 5 4 33 1 6 5 15 1 7 5 31 1 8 6 19 1 9 7 26 2 10 8 31 2 11 9 32 2 12 10 34 ar 13 10 37 ar 14 11 12 1 15 11 15 1 16 11 17 1 17 11 22 1 18 12 13 1 19 12 16 1 20 13 14 1 21 13 21 1 22 14 19 1 23 14 20 1 24 15 18 1 25 15 26 1 26 16 18 1 27 17 19 1 28 18 25 1 29 20 24 1 30 20 27 1 31 20 28 1 32 21 23 1 33 23 24 1 34 24 29 2 35 28 30 2 36 29 32 1 37 30 32 1 38 31 34 1 39 34 35 ar 40 35 36 ar 41 36 37 ar 42 6 38 1 43 12 39 1 44 13 40 1 45 16 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 22 51 1 56 23 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 27 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 30 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 36 65 1 70 37 66 1 @MOLECULE FDBD01568 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9318 0.7217 -0.9745 S.2 1 UNK -0.0929 2 F 6.8881 -3.4332 0.2061 F 1 UNK -0.2055 3 O -2.4842 -1.1939 0.7166 O.3 1 UNK -0.3612 4 O1 -5.1229 0.7213 -0.9684 O.3 1 UNK -0.3862 5 O2 -5.1592 -1.8795 -2.3359 O.3 1 UNK -0.3865 6 O3 -4.4786 -4.0073 -0.5153 O.3 1 UNK -0.3865 7 O4 -1.4995 -3.1591 2.3637 O.3 1 UNK -0.3924 8 C -4.1089 -0.2778 -0.8624 C.3 1 UNK 0.1137 9 C1 -4.7571 -1.6599 -0.9826 C.3 1 UNK 0.1121 10 C2 -3.4015 -0.1183 0.4921 C.3 1 UNK 0.1125 11 C3 -3.7785 -2.7684 -0.5955 C.3 1 UNK 0.1117 12 C4 -3.1259 -2.4693 0.7553 C.3 1 UNK 0.1108 13 C5 -2.6191 1.1779 0.5739 C.ar 1 UNK -0.0160 14 C6 -2.0649 -3.5053 1.1123 C.3 1 UNK 0.0729 15 C7 -1.6027 1.4387 -0.3452 C.ar 1 UNK -0.0523 16 C8 -2.9160 2.1097 1.5685 C.ar 1 UNK -0.0558 17 C9 -0.8833 2.6312 -0.2697 C.ar 1 UNK -0.0393 18 C10 -1.1802 3.5630 0.7250 C.ar 1 UNK -0.0469 19 C11 -2.1965 3.3022 1.6442 C.ar 1 UNK -0.0582 20 C12 0.2000 2.8888 -1.2648 C.3 1 UNK 0.0041 21 C13 -0.4241 4.8470 0.8259 C.3 1 UNK -0.0394 22 C14 1.5621 2.3876 -0.8314 C.ar 1 UNK -0.0053 23 C15 2.6142 3.1077 -0.3099 C.ar 1 UNK -0.0506 24 C16 3.5035 0.9605 -0.3380 C.ar 1 UNK 0.0196 25 C17 3.7389 2.2809 -0.0242 C.ar 1 UNK -0.0467 26 C18 4.3801 -0.1781 -0.1974 C.ar 1 UNK -0.0111 27 C19 5.6018 -0.2050 -0.8701 C.ar 1 UNK -0.0508 28 C20 4.0059 -1.2508 0.6118 C.ar 1 UNK -0.0508 29 C21 6.4490 -1.3045 -0.7337 C.ar 1 UNK -0.0259 30 C22 4.8531 -2.3504 0.7482 C.ar 1 UNK -0.0259 31 C23 6.0747 -2.3773 0.0755 C.ar 1 UNK 0.1234 32 H -5.5777 0.6313 -1.8204 H 1 UNK 0.2100 33 H1 -5.7823 -1.1863 -2.6046 H 1 UNK 0.2100 34 H2 -4.8938 -4.2000 -1.3705 H 1 UNK 0.2100 35 H3 -0.8220 -3.8105 2.6037 H 1 UNK 0.2095 36 H4 -3.3865 -0.1717 -1.6445 H 1 UNK 0.0649 37 H5 -5.5977 -1.6853 -0.3211 H 1 UNK 0.0647 38 H6 -4.1722 -0.1179 1.2344 H 1 UNK 0.0673 39 H7 -3.0128 -2.8244 -1.3408 H 1 UNK 0.0647 40 H8 -3.9049 -2.4891 1.4885 H 1 UNK 0.0646 41 H9 -2.5140 -4.4745 1.1752 H 1 UNK 0.0584 42 H10 -1.3044 -3.5243 0.3599 H 1 UNK 0.0584 43 H11 -1.3830 0.7493 -1.0810 H 1 UNK 0.0624 44 H12 -3.6680 1.9168 2.2484 H 1 UNK 0.0621 45 H13 -2.4160 3.9915 2.3802 H 1 UNK 0.0620 46 H14 0.2651 3.9445 -1.4265 H 1 UNK 0.0367 47 H15 -0.0603 2.3528 -2.1536 H 1 UNK 0.0367 48 H16 0.3137 4.8882 0.0520 H 1 UNK 0.0278 49 H17 0.0565 4.9039 1.7802 H 1 UNK 0.0278 50 H18 -1.1007 5.6688 0.7178 H 1 UNK 0.0278 51 H19 2.5906 4.1262 -0.1455 H 1 UNK 0.0626 52 H20 4.6257 2.6303 0.3714 H 1 UNK 0.0629 53 H21 5.8788 0.5887 -1.4687 H 1 UNK 0.0625 54 H22 3.1021 -1.2309 1.1096 H 1 UNK 0.0625 55 H23 7.3528 -1.3244 -1.2315 H 1 UNK 0.0646 56 H24 4.5761 -3.1441 1.3468 H 1 UNK 0.0646 @BOND 1 1 22 ar 2 1 24 ar 3 2 31 1 4 3 10 1 5 3 12 1 6 4 8 1 7 5 9 1 8 6 11 1 9 7 14 1 10 8 9 1 11 8 10 1 12 9 11 1 13 10 13 1 14 11 12 1 15 12 14 1 16 13 15 ar 17 13 16 ar 18 15 17 ar 19 16 19 ar 20 17 18 ar 21 17 20 1 22 18 19 ar 23 18 21 1 24 20 22 1 25 22 23 ar 26 23 25 ar 27 24 25 ar 28 24 26 1 29 26 27 ar 30 26 28 ar 31 27 29 ar 32 28 30 ar 33 29 31 ar 34 30 31 ar 35 4 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 12 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 21 50 1 54 23 51 1 55 25 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 @MOLECULE FDBD01569 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8136 0.7360 0.0010 O.3 1 UNK -0.4649 2 O1 -2.8139 -0.7359 0.0012 O.3 1 UNK -0.4649 3 O2 2.0906 -1.4584 -0.0017 O.2 1 UNK -0.2456 4 O3 -2.0902 1.4582 -0.0017 O.2 1 UNK -0.2456 5 C 0.5477 0.3837 -0.0016 C.2 1 UNK 0.0292 6 C1 -0.5478 -0.3844 -0.0013 C.2 1 UNK 0.0292 7 C2 1.8821 -0.2554 -0.0014 C.2 1 UNK 0.3319 8 C3 -1.8821 0.2552 -0.0010 C.2 1 UNK 0.3319 9 C4 4.1767 0.2992 0.0034 C.3 1 UNK 0.0820 10 C5 -4.1768 -0.2982 0.0031 C.3 1 UNK 0.0820 11 H 0.4627 1.4122 -0.0020 H 1 UNK 0.0691 12 H1 -0.4630 -1.4129 -0.0013 H 1 UNK 0.0691 13 H2 4.8242 1.1510 0.0052 H 1 UNK 0.0661 14 H3 4.3641 -0.2895 -0.8702 H 1 UNK 0.0661 15 H4 4.3607 -0.2905 0.8771 H 1 UNK 0.0661 16 H5 -4.8248 -1.1496 0.0047 H 1 UNK 0.0661 17 H6 -4.3636 0.2905 -0.8707 H 1 UNK 0.0661 18 H7 -4.3607 0.2917 0.8766 H 1 UNK 0.0661 @BOND 1 1 7 1 2 1 9 1 3 2 8 1 4 2 10 1 5 3 7 2 6 4 8 2 7 5 6 2 8 5 7 1 9 6 8 1 10 5 11 1 11 6 12 1 12 9 13 1 13 9 14 1 14 9 15 1 15 10 16 1 16 10 17 1 17 10 18 1 @MOLECULE FDBD01570 77 79 0 0 0 SMALL USER_CHARGES @ATOM 1 O 12.6989 -12.0947 -0.0192 O.3 1 UNK -0.4608 2 C 13.6524 -11.6509 0.9563 C.3 1 UNK 0.1325 3 C1 14.9689 -12.4376 0.8146 C.3 1 UNK 0.1706 4 C2 15.5943 -12.1276 -0.5622 C.3 1 UNK 0.1325 5 O1 16.9808 -11.7906 -0.4192 O.3 1 UNK -0.4608 6 O2 14.7041 -13.8437 0.9425 O.3 1 UNK -0.4544 7 C3 17.1634 -10.5826 0.1250 C.2 1 UNK 0.3072 8 C4 18.5952 -10.2181 0.3841 C.3 1 UNK 0.0452 9 O3 16.2587 -9.8097 0.4017 O.2 1 UNK -0.2509 10 C5 19.1334 -11.0771 1.5443 C.3 1 UNK -0.0390 11 C6 20.5878 -10.6790 1.8572 C.3 1 UNK -0.0272 12 C7 21.5383 -11.4245 0.9272 C.ar 1 UNK -0.0473 13 C8 22.2944 -12.4932 1.4154 C.ar 1 UNK -0.0586 14 C9 23.1525 -13.1894 0.5605 C.ar 1 UNK -0.0615 15 C10 23.2559 -12.8148 -0.7818 C.ar 1 UNK -0.0617 16 C11 22.5107 -11.7369 -1.2664 C.ar 1 UNK -0.0615 17 C12 21.6544 -11.0392 -0.4108 C.ar 1 UNK -0.0586 18 C13 11.5243 -11.4684 0.1077 C.2 1 UNK 0.3072 19 O4 11.2967 -10.6154 0.9528 O.2 1 UNK -0.2509 20 C14 10.4783 -11.8989 -0.8826 C.3 1 UNK 0.0452 21 C15 9.1332 -11.1888 -0.6323 C.3 1 UNK -0.0390 22 C16 8.0254 -11.8742 -1.4529 C.3 1 UNK -0.0272 23 C17 6.6638 -11.3976 -0.9610 C.ar 1 UNK -0.0473 24 C18 6.0434 -10.3044 -1.5707 C.ar 1 UNK -0.0586 25 C19 4.7935 -9.8711 -1.1206 C.ar 1 UNK -0.0615 26 C20 4.1654 -10.5291 -0.0598 C.ar 1 UNK -0.0617 27 C21 4.7869 -11.6218 0.5501 C.ar 1 UNK -0.0615 28 C22 6.0359 -12.0565 0.0996 C.ar 1 UNK -0.0586 29 C23 15.7945 -14.5859 1.1864 C.2 1 UNK 0.3076 30 C24 17.1241 -13.9044 1.3994 C.3 1 UNK 0.0452 31 O5 15.6953 -15.8011 1.2429 O.2 1 UNK -0.2508 32 C25 18.2606 -14.9179 1.6366 C.3 1 UNK -0.0390 33 C26 19.6222 -14.2249 1.4449 C.3 1 UNK -0.0272 34 C27 19.9670 -14.1651 -0.0393 C.ar 1 UNK -0.0473 35 C28 20.8576 -15.0914 -0.5876 C.ar 1 UNK -0.0586 36 C29 21.1852 -15.0255 -1.9442 C.ar 1 UNK -0.0615 37 C30 20.6169 -14.0390 -2.7543 C.ar 1 UNK -0.0617 38 C31 19.7183 -13.1183 -2.2090 C.ar 1 UNK -0.0615 39 C32 19.3953 -13.1829 -0.8513 C.ar 1 UNK -0.0586 40 H 13.2525 -11.8059 1.9366 H 1 UNK 0.0736 41 H1 13.8503 -10.6109 0.8010 H 1 UNK 0.0736 42 H2 15.6546 -12.1486 1.5835 H 1 UNK 0.0803 43 H3 15.0758 -11.3042 -1.0072 H 1 UNK 0.0736 44 H4 15.5111 -12.9948 -1.1834 H 1 UNK 0.0736 45 H5 18.6594 -9.1825 0.6456 H 1 UNK 0.0378 46 H6 19.1770 -10.3966 -0.4960 H 1 UNK 0.0378 47 H7 19.0997 -12.1100 1.2669 H 1 UNK 0.0274 48 H8 18.5287 -10.9170 2.4124 H 1 UNK 0.0274 49 H9 20.8143 -10.9300 2.8724 H 1 UNK 0.0313 50 H10 20.7050 -9.6254 1.7118 H 1 UNK 0.0313 51 H11 22.2190 -12.7682 2.4072 H 1 UNK 0.0620 52 H12 23.7098 -13.9800 0.9202 H 1 UNK 0.0618 53 H13 23.8830 -13.3346 -1.4155 H 1 UNK 0.0618 54 H14 22.5927 -11.4561 -2.2561 H 1 UNK 0.0618 55 H15 21.1079 -10.2395 -0.7670 H 1 UNK 0.0620 56 H16 10.3340 -12.9557 -0.7979 H 1 UNK 0.0378 57 H17 10.8177 -11.6368 -1.8629 H 1 UNK 0.0378 58 H18 9.2118 -10.1633 -0.9273 H 1 UNK 0.0274 59 H19 8.8904 -11.2452 0.4083 H 1 UNK 0.0274 60 H20 8.0970 -12.9351 -1.3335 H 1 UNK 0.0313 61 H21 8.1397 -11.6244 -2.4870 H 1 UNK 0.0313 62 H22 6.5079 -9.8172 -2.3530 H 1 UNK 0.0620 63 H23 4.3340 -9.0647 -1.5718 H 1 UNK 0.0618 64 H24 3.2428 -10.2081 0.2730 H 1 UNK 0.0618 65 H25 4.3232 -12.1079 1.3335 H 1 UNK 0.0618 66 H26 6.4947 -12.8639 0.5498 H 1 UNK 0.0620 67 H27 17.0505 -13.2621 2.2520 H 1 UNK 0.0378 68 H28 17.3561 -13.3485 0.5151 H 1 UNK 0.0378 69 H29 18.1701 -15.7236 0.9384 H 1 UNK 0.0274 70 H30 18.1938 -15.2981 2.6345 H 1 UNK 0.0274 71 H31 20.3780 -14.7772 1.9632 H 1 UNK 0.0313 72 H32 19.5705 -13.2302 1.8359 H 1 UNK 0.0313 73 H33 21.2732 -15.8238 0.0090 H 1 UNK 0.0620 74 H34 21.8475 -15.7060 -2.3483 H 1 UNK 0.0618 75 H35 20.8610 -13.9904 -3.7558 H 1 UNK 0.0618 76 H36 19.2943 -12.3924 -2.8077 H 1 UNK 0.0618 77 H37 18.7324 -12.5030 -0.4472 H 1 UNK 0.0620 @BOND 1 1 2 1 2 1 18 1 3 2 3 1 4 3 4 1 5 3 6 1 6 4 5 1 7 5 7 1 8 6 29 1 9 7 8 1 10 7 9 2 11 8 10 1 12 10 11 1 13 11 12 1 14 12 13 ar 15 12 17 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 18 19 2 21 18 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 ar 26 23 28 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 29 30 1 32 29 31 2 33 30 32 1 34 32 33 1 35 33 34 1 36 34 35 ar 37 34 39 ar 38 35 36 ar 39 36 37 ar 40 37 38 ar 41 38 39 ar 42 2 40 1 43 2 41 1 44 3 42 1 45 4 43 1 46 4 44 1 47 8 45 1 48 8 46 1 49 10 47 1 50 10 48 1 51 11 49 1 52 11 50 1 53 13 51 1 54 14 52 1 55 15 53 1 56 16 54 1 57 17 55 1 58 20 56 1 59 20 57 1 60 21 58 1 61 21 59 1 62 22 60 1 63 22 61 1 64 24 62 1 65 25 63 1 66 26 64 1 67 27 65 1 68 28 66 1 69 30 67 1 70 30 68 1 71 32 69 1 72 32 70 1 73 33 71 1 74 33 72 1 75 35 73 1 76 36 74 1 77 37 75 1 78 38 76 1 79 39 77 1 @MOLECULE FDBD01571 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5507 -0.0500 2.1528 O.2 1 UNK -0.2733 2 O1 0.8900 2.3869 -0.0163 O.2 1 UNK -0.2694 3 O2 -0.2752 -2.0895 -0.2154 O.2 1 UNK -0.2695 4 O3 -5.5350 -0.2728 -0.1446 O.2 1 UNK -0.2754 5 N -0.1014 0.2578 -0.1311 N.am 1 UNK -0.2220 6 N1 -3.5166 -0.1781 0.9640 N.am 1 UNK -0.2548 7 N2 3.8440 2.1398 0.0582 N.pl3 1 UNK -0.3574 8 C -1.4922 0.6243 -0.1682 C.3 1 UNK 0.1109 9 C1 -2.1691 0.0919 -1.4210 C.3 1 UNK -0.0170 10 C2 -3.6381 0.4734 -1.4010 C.3 1 UNK 0.0265 11 C3 -2.1518 0.0807 1.0866 C.2 1 UNK 0.2402 12 C4 0.9293 1.1713 -0.0623 C.2 1 UNK 0.2563 13 C5 0.3481 -1.0456 -0.1606 C.2 1 UNK 0.2546 14 C6 2.1589 0.3792 -0.0566 C.ar 1 UNK 0.0700 15 C7 1.8074 -0.9613 -0.1161 C.ar 1 UNK 0.0512 16 C8 -4.3261 -0.0423 -0.1595 C.2 1 UNK 0.2193 17 C9 3.4759 0.7869 -0.0025 C.ar 1 UNK 0.0375 18 C10 2.7542 -1.9647 -0.1246 C.ar 1 UNK -0.0488 19 C11 4.4529 -0.2127 -0.0105 C.ar 1 UNK -0.0403 20 C12 4.0956 -1.5752 -0.0712 C.ar 1 UNK -0.0593 21 H -3.9662 -0.4989 1.7790 H 1 UNK 0.1575 22 H1 3.1507 2.8388 0.0635 H 1 UNK 0.1423 23 H2 4.7955 2.3899 0.0955 H 1 UNK 0.1423 24 H3 -1.5884 1.6895 -0.1994 H 1 UNK 0.0602 25 H4 -2.0774 -0.9737 -1.4509 H 1 UNK 0.0293 26 H5 -1.7020 0.5136 -2.2864 H 1 UNK 0.0293 27 H6 -4.1173 0.0573 -2.2625 H 1 UNK 0.0359 28 H7 -3.7081 1.5411 -1.4051 H 1 UNK 0.0359 29 H8 2.4838 -2.9597 -0.1685 H 1 UNK 0.0625 30 H9 5.4500 0.0504 0.0286 H 1 UNK 0.0636 31 H10 4.8349 -2.2952 -0.0763 H 1 UNK 0.0618 @BOND 1 1 11 2 2 2 12 2 3 3 13 2 4 4 16 2 5 5 8 1 6 5 12 am 7 5 13 am 8 6 11 am 9 6 16 am 10 7 17 1 11 8 9 1 12 8 11 1 13 9 10 1 14 10 16 1 15 12 14 1 16 13 15 1 17 14 15 ar 18 14 17 ar 19 15 18 ar 20 17 19 ar 21 18 20 ar 22 19 20 ar 23 6 21 1 24 7 22 1 25 7 23 1 26 8 24 1 27 9 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 18 29 1 32 19 30 1 33 20 31 1 @MOLECULE FDBD01572 60 64 0 0 0 SMALL GASTEIGER @ATOM 1 I 8.1397 0.0908 -1.4560 I 1 UNK -0.0437 2 F 4.7527 1.4562 2.4977 F 1 UNK -0.2012 3 O 1.9601 -1.2254 1.6708 O.2 1 UNK -0.2132 4 O1 -1.5972 -3.5034 0.2015 O.2 1 UNK -0.1523 5 O2 -0.8339 3.2778 -1.7689 O.2 1 UNK -0.2418 6 O3 -4.0771 2.5950 1.1494 O.2 1 UNK -0.2758 7 N 0.3928 -2.3856 0.4389 N.ar 1 UNK -0.0324 8 N1 -1.5651 -1.2031 -0.2637 N.ar 1 UNK -0.0311 9 N2 0.7398 2.3116 -0.3664 N.ar 1 UNK -0.1593 10 N3 2.4538 1.2413 0.9433 N.pl3 1 UNK -0.2017 11 N4 -5.7832 1.0969 0.5142 N.am 1 UNK -0.2855 12 C 1.0612 -3.6540 0.7246 C.3 1 UNK 0.1678 13 C1 1.3307 -4.6094 -0.3750 C.3 1 UNK 0.0157 14 C2 2.4584 -3.8690 0.2824 C.3 1 UNK 0.0157 15 C3 1.0357 -1.2229 0.8599 C.ar 1 UNK 0.4374 16 C4 -0.9707 -2.4417 0.0961 C.ar 1 UNK 0.6725 17 C5 0.4910 0.0356 0.2525 C.ar 1 UNK 0.2451 18 C6 -0.8022 -0.0265 -0.4236 C.ar 1 UNK 0.2506 19 C7 1.2349 1.1758 0.2982 C.ar 1 UNK 0.2934 20 C8 -1.1803 1.0106 -1.2091 C.ar 1 UNK 0.1084 21 C9 -3.0159 -1.1850 -0.3000 C.ar 1 UNK 0.2177 22 C10 -0.4136 2.2997 -1.1473 C.ar 1 UNK 0.3366 23 C11 -2.2900 1.0285 -2.2321 C.3 1 UNK -0.0262 24 C12 -3.6936 -0.0526 0.1247 C.ar 1 UNK 0.0310 25 C13 -3.6985 -2.3014 -0.7584 C.ar 1 UNK 0.0099 26 C14 1.4914 3.5678 -0.2789 C.3 1 UNK 0.0777 27 C15 3.7137 0.9889 0.4135 C.ar 1 UNK 0.1540 28 C16 -5.0879 -0.0359 0.0899 C.ar 1 UNK 0.0396 29 C17 -5.0927 -2.2848 -0.7931 C.ar 1 UNK -0.0538 30 C18 -5.7875 -1.1520 -0.3690 C.ar 1 UNK -0.0401 31 C19 4.8660 1.0999 1.2104 C.ar 1 UNK 0.1687 32 C20 3.8621 0.6149 -0.9330 C.ar 1 UNK -0.0132 33 C21 6.1291 0.8444 0.6765 C.ar 1 UNK -0.0093 34 C22 5.1252 0.3593 -1.4668 C.ar 1 UNK -0.0446 35 C23 6.2587 0.4740 -0.6620 C.ar 1 UNK 0.0164 36 C24 -5.2591 2.3012 1.0026 C.2 1 UNK 0.2141 37 C25 -6.3484 3.2825 1.3560 C.3 1 UNK 0.0125 38 H 2.4273 1.4978 1.8934 H 1 UNK 0.2983 39 H1 -6.7650 1.0434 0.4642 H 1 UNK 0.1548 40 H2 0.5533 -3.7130 1.6645 H 1 UNK 0.1065 41 H3 1.0432 -4.3685 -1.3771 H 1 UNK 0.0331 42 H4 1.1036 -5.6387 -0.5590 H 1 UNK 0.0331 43 H5 3.1464 -4.3910 0.9141 H 1 UNK 0.0331 44 H6 3.2525 -3.2377 -0.0580 H 1 UNK 0.0331 45 H7 -2.7954 0.0854 -2.2266 H 1 UNK 0.0282 46 H8 -1.8771 1.2062 -3.2031 H 1 UNK 0.0282 47 H9 -2.9841 1.8065 -1.9918 H 1 UNK 0.0282 48 H10 -3.1713 0.7705 0.4635 H 1 UNK 0.0702 49 H11 -3.1797 -3.1370 -1.0710 H 1 UNK 0.0683 50 H12 2.3461 3.4290 0.3496 H 1 UNK 0.0694 51 H13 0.8648 4.3303 0.1345 H 1 UNK 0.0694 52 H14 1.8117 3.8607 -1.2569 H 1 UNK 0.0694 53 H15 -5.6103 -3.1106 -1.1325 H 1 UNK 0.0620 54 H16 -6.8191 -1.1397 -0.3948 H 1 UNK 0.0636 55 H17 3.0273 0.5284 -1.5335 H 1 UNK 0.0659 56 H18 6.9678 0.9294 1.2719 H 1 UNK 0.0658 57 H19 5.2211 0.0853 -2.4571 H 1 UNK 0.0629 58 H20 -5.9089 4.1861 1.7238 H 1 UNK 0.0323 59 H21 -6.9785 2.8596 2.1103 H 1 UNK 0.0323 60 H22 -6.9307 3.4981 0.4846 H 1 UNK 0.0323 @BOND 1 1 35 1 2 2 31 1 3 3 15 2 4 4 16 2 5 5 22 2 6 6 36 2 7 7 12 1 8 7 15 ar 9 7 16 ar 10 8 16 ar 11 8 18 ar 12 8 21 1 13 9 19 ar 14 9 22 ar 15 9 26 1 16 10 19 1 17 10 27 1 18 11 28 1 19 11 36 am 20 12 13 1 21 12 14 1 22 13 14 1 23 15 17 ar 24 17 18 ar 25 17 19 ar 26 18 20 ar 27 20 22 ar 28 20 23 1 29 21 24 ar 30 21 25 ar 31 24 28 ar 32 25 29 ar 33 27 31 ar 34 27 32 ar 35 28 30 ar 36 29 30 ar 37 31 33 ar 38 32 34 ar 39 33 35 ar 40 34 35 ar 41 36 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 13 41 1 46 13 42 1 47 14 43 1 48 14 44 1 49 23 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 26 52 1 57 29 53 1 58 30 54 1 59 32 55 1 60 33 56 1 61 34 57 1 62 37 58 1 63 37 59 1 64 37 60 1 @MOLECULE FDBD01573 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8392 -0.0845 -0.7849 S.2 1 UNK -0.0694 2 S1 -4.2236 1.3647 0.5414 S.O2 1 UNK 0.0779 3 F -0.3797 2.1565 -0.1792 F 1 UNK -0.2028 4 F1 -2.6675 2.2386 -1.8522 F 1 UNK -0.2033 5 F2 -4.4033 -1.6074 0.3301 F 1 UNK -0.2033 6 O -5.0460 2.3643 -0.1142 O.2 1 UNK -0.1498 7 O1 -4.8082 0.4968 1.5456 O.2 1 UNK -0.1498 8 N 2.5231 1.7559 0.4656 N.ar 1 UNK -0.2427 9 N1 -2.8101 2.1245 1.1680 N.pl3 1 UNK -0.2133 10 N2 2.7421 -2.8042 0.3973 N.ar 1 UNK -0.2141 11 N3 1.1709 -4.5169 -0.2392 N.ar 1 UNK -0.2231 12 N4 3.1733 -5.0649 0.8548 N.pl3 1 UNK -0.3275 13 C 4.6745 2.5855 -0.5651 C.3 1 UNK 0.0109 14 C1 3.6142 1.5237 -0.2298 C.ar 1 UNK 0.0849 15 C2 4.2568 3.9447 0.0369 C.3 1 UNK -0.0541 16 C3 4.8022 2.7267 -2.0974 C.3 1 UNK -0.0541 17 C4 6.0825 2.2577 -0.0185 C.3 1 UNK -0.0541 18 C5 1.8045 0.5813 0.5740 C.ar 1 UNK 0.0905 19 C6 2.3588 -0.5231 -0.0384 C.ar 1 UNK 0.0653 20 C7 0.5590 0.5453 1.2895 C.ar 1 UNK 0.0386 21 C8 -0.5085 1.3457 0.8828 C.ar 1 UNK 0.1548 22 C9 1.9029 -1.8898 -0.1320 C.ar 1 UNK 0.0847 23 C10 -1.7154 1.3064 1.5812 C.ar 1 UNK 0.0838 24 C11 0.4198 -0.2944 2.3947 C.ar 1 UNK -0.0497 25 C12 -1.8546 0.4667 2.6864 C.ar 1 UNK -0.0365 26 C13 -0.7870 -0.3334 3.0932 C.ar 1 UNK -0.0592 27 C14 0.6975 -2.2072 -0.7240 C.ar 1 UNK -0.0168 28 C15 -3.5498 0.3378 -0.7333 C.ar 1 UNK 0.1784 29 C16 -2.8437 0.9113 -1.7907 C.ar 1 UNK 0.1527 30 C17 -3.7258 -1.0450 -0.6806 C.ar 1 UNK 0.1527 31 C18 0.3801 -3.5500 -0.7491 C.ar 1 UNK 0.0332 32 C19 2.3199 -4.0801 0.3108 C.ar 1 UNK 0.2131 33 C20 -2.3134 0.1019 -2.7955 C.ar 1 UNK -0.0243 34 C21 -3.1955 -1.8543 -1.6855 C.ar 1 UNK -0.0243 35 C22 -2.4891 -1.2808 -2.7428 C.ar 1 UNK -0.0562 36 H -2.7581 3.1050 1.2398 H 1 UNK 0.1738 37 H1 4.0266 -4.8021 1.2696 H 1 UNK 0.1452 38 H2 2.9150 -6.0142 0.8192 H 1 UNK 0.1452 39 H3 3.2827 4.2082 -0.3190 H 1 UNK 0.0239 40 H4 4.9594 4.6961 -0.2574 H 1 UNK 0.0239 41 H5 4.2388 3.8716 1.1043 H 1 UNK 0.0239 42 H6 3.8441 2.9548 -2.5156 H 1 UNK 0.0239 43 H7 5.1626 1.8082 -2.5114 H 1 UNK 0.0239 44 H8 5.4884 3.5150 -2.3270 H 1 UNK 0.0239 45 H9 6.0363 2.1516 1.0452 H 1 UNK 0.0239 46 H10 6.7558 3.0507 -0.2689 H 1 UNK 0.0239 47 H11 6.4301 1.3439 -0.4534 H 1 UNK 0.0239 48 H12 1.2096 -0.8867 2.6955 H 1 UNK 0.0625 49 H13 -2.7475 0.4375 3.2030 H 1 UNK 0.0637 50 H14 -0.8899 -0.9543 3.9111 H 1 UNK 0.0618 51 H15 0.0741 -1.4874 -1.1220 H 1 UNK 0.0654 52 H16 -0.5133 -3.8306 -1.1827 H 1 UNK 0.0831 53 H17 -1.7910 0.5262 -3.5779 H 1 UNK 0.0647 54 H18 -3.3258 -2.8773 -1.6467 H 1 UNK 0.0647 55 H19 -2.0965 -1.8795 -3.4860 H 1 UNK 0.0619 @BOND 1 1 14 ar 2 1 19 ar 3 2 6 2 4 2 7 2 5 2 9 1 6 2 28 1 7 3 21 1 8 4 29 1 9 5 30 1 10 8 14 ar 11 8 18 ar 12 9 23 1 13 10 22 ar 14 10 32 ar 15 11 31 ar 16 11 32 ar 17 12 32 1 18 13 14 1 19 13 15 1 20 13 16 1 21 13 17 1 22 18 19 ar 23 18 20 1 24 19 22 1 25 20 21 ar 26 20 24 ar 27 21 23 ar 28 22 27 ar 29 23 25 ar 30 24 26 ar 31 25 26 ar 32 27 31 ar 33 28 29 ar 34 28 30 ar 35 29 33 ar 36 30 34 ar 37 33 35 ar 38 34 35 ar 39 9 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 17 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 31 52 1 56 33 53 1 57 34 54 1 58 35 55 1 @MOLECULE FDBD01574 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 Ra 0.1370 -0.1958 0.0001 Ra 1 UNK 0.0000 2 Cl 1.6536 0.6777 -0.0002 Cl 1 UNK 0.0000 3 Cl1 -1.3796 -1.0692 0.0004 Cl 1 UNK 0.0000 @BOND 1 1 2 1 2 1 3 1 @MOLECULE FDBD01575 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.7539 0.3545 2.5478 Cl 1 UNK -0.0805 2 F 7.5211 2.6146 0.7892 F 1 UNK -0.2040 3 O -5.3715 -4.2782 0.3038 O.3 1 UNK -0.3760 4 O1 -2.9503 -2.5342 -0.2451 O.3 1 UNK -0.4845 5 O2 -0.9353 2.1239 -0.7148 O.2 1 UNK -0.2705 6 N -2.2189 0.1647 -0.4919 N.am 1 UNK -0.2790 7 N1 1.6135 -3.8702 -0.4124 N.ar 1 UNK -0.2352 8 N2 2.8723 0.0549 -0.7815 N.pl3 1 UNK -0.2988 9 N3 3.3729 -2.2393 -0.6385 N.ar 1 UNK -0.2200 10 N4 -4.5571 5.4422 0.3871 N.4 1 UNK 0.2338 11 C -3.3422 -3.2285 0.9341 C.3 1 UNK 0.1255 12 C1 -4.4857 -2.5058 1.6030 C.3 1 UNK 0.0099 13 C2 -3.9788 -4.5460 0.5424 C.3 1 UNK 0.0846 14 C3 -5.6739 -2.9594 0.7786 C.3 1 UNK 0.0512 15 C4 -1.6370 -2.1836 -0.3491 C.ar 1 UNK 0.1442 16 C5 -1.2604 -0.8508 -0.4717 C.ar 1 UNK 0.0766 17 C6 -0.6646 -3.1879 -0.3304 C.ar 1 UNK 0.0081 18 C7 1.0603 -1.5409 -0.5557 C.ar 1 UNK 0.0424 19 C8 0.6924 -2.8908 -0.4324 C.ar 1 UNK 0.0796 20 C9 0.0884 -0.5253 -0.5753 C.ar 1 UNK -0.0244 21 C10 2.4247 -1.2835 -0.6550 C.ar 1 UNK 0.1339 22 C11 -2.0100 1.5451 -0.6083 C.2 1 UNK 0.2410 23 C12 2.9035 -3.4914 -0.5170 C.ar 1 UNK 0.1187 24 C13 4.0519 0.7015 -0.3795 C.ar 1 UNK 0.0339 25 C14 -3.2986 2.2997 -0.5893 C.2 1 UNK 0.0015 26 C15 -4.5632 4.4538 -0.6865 C.3 1 UNK -0.0131 27 C16 -3.3059 3.6365 -0.6897 C.2 1 UNK -0.0346 28 C17 4.7386 0.2607 0.7519 C.ar 1 UNK -0.0194 29 C18 4.5370 1.7850 -1.1117 C.ar 1 UNK -0.0377 30 C19 5.9106 0.9032 1.1509 C.ar 1 UNK 0.0778 31 C20 5.7090 2.4277 -0.7125 C.ar 1 UNK -0.0232 32 C21 -5.4729 6.5415 0.0795 C.3 1 UNK -0.0431 33 C22 -4.9197 4.8197 1.6612 C.3 1 UNK -0.0431 34 C23 6.3958 1.9868 0.4187 C.ar 1 UNK 0.1417 35 H -3.1566 -0.1251 -0.4149 H 1 UNK 0.1552 36 H1 2.2322 0.6459 -1.2401 H 1 UNK 0.1536 37 H2 -3.6132 5.8202 0.4682 H 1 UNK 0.2031 38 H3 -2.4743 -3.3217 1.5530 H 1 UNK 0.0757 39 H4 -4.3586 -1.4447 1.5500 H 1 UNK 0.0324 40 H5 -4.5789 -2.7208 2.6470 H 1 UNK 0.0324 41 H6 -3.5195 -4.9278 -0.3454 H 1 UNK 0.0597 42 H7 -3.8545 -5.2774 1.3134 H 1 UNK 0.0597 43 H8 -6.5559 -2.9794 1.3841 H 1 UNK 0.0561 44 H9 -5.8525 -2.2901 -0.0369 H 1 UNK 0.0561 45 H10 -0.9592 -4.1727 -0.2389 H 1 UNK 0.0676 46 H11 0.3754 0.4618 -0.6665 H 1 UNK 0.0645 47 H12 3.6068 -4.2464 -0.5020 H 1 UNK 0.1048 48 H13 -4.1903 1.7882 -0.4982 H 1 UNK 0.0668 49 H14 -4.6506 4.9605 -1.6248 H 1 UNK 0.0861 50 H15 -5.3913 3.7944 -0.5304 H 1 UNK 0.0861 51 H16 -2.4019 4.1272 -0.7733 H 1 UNK 0.0626 52 H17 4.3795 -0.5408 1.2937 H 1 UNK 0.0652 53 H18 4.0290 2.1112 -1.9487 H 1 UNK 0.0637 54 H19 6.0679 3.2294 -1.2541 H 1 UNK 0.0647 55 H20 -6.4692 6.1615 -0.0090 H 1 UNK 0.0778 56 H21 -5.1828 7.0000 -0.8427 H 1 UNK 0.0778 57 H22 -5.4363 7.2667 0.8654 H 1 UNK 0.0778 58 H23 -5.9089 4.4175 1.5929 H 1 UNK 0.0778 59 H24 -4.8860 5.5536 2.4391 H 1 UNK 0.0778 60 H25 -4.2293 4.0329 1.8830 H 1 UNK 0.0778 @BOND 1 1 30 1 2 2 34 1 3 3 13 1 4 3 14 1 5 4 11 1 6 4 15 1 7 5 22 2 8 6 16 1 9 6 22 am 10 7 19 ar 11 7 23 ar 12 8 21 1 13 8 24 1 14 9 21 ar 15 9 23 ar 16 10 26 1 17 10 32 1 18 10 33 1 19 11 12 1 20 11 13 1 21 12 14 1 22 15 16 ar 23 15 17 ar 24 16 20 ar 25 17 19 ar 26 18 19 ar 27 18 20 ar 28 18 21 ar 29 22 25 1 30 24 28 ar 31 24 29 ar 32 25 27 2 33 26 27 1 34 28 30 ar 35 29 31 ar 36 30 34 ar 37 31 34 ar 38 6 35 1 39 8 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 14 43 1 47 14 44 1 48 17 45 1 49 20 46 1 50 23 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 28 52 1 56 29 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1 @MOLECULE FDBD01576 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3288 0.5198 1.6349 O.2 1 UNK -0.2746 2 N -1.5595 -1.3190 0.2234 N.am 1 UNK -0.3013 3 N1 -1.5033 3.7383 0.4953 N.4 1 UNK 0.2187 4 C -0.1126 0.5996 -0.3590 C.3 1 UNK 0.0801 5 C1 -0.5098 1.9578 -0.8399 C.3 1 UNK 0.0183 6 C2 -0.5954 0.7770 -1.7621 C.3 1 UNK -0.0256 7 C3 -1.7682 2.5928 -0.3712 C.3 1 UNK -0.0312 8 C4 1.3158 0.2711 -0.1340 C.ar 1 UNK -0.0320 9 C5 -1.0548 -0.0671 0.5912 C.2 1 UNK 0.2265 10 C6 1.9240 0.5718 1.0890 C.ar 1 UNK -0.0576 11 C7 2.0661 -0.3395 -1.1441 C.ar 1 UNK -0.0576 12 C8 -2.8731 -1.7823 0.6495 C.3 1 UNK 0.0118 13 C9 -0.8044 -2.2473 -0.6128 C.3 1 UNK 0.0118 14 C10 3.2683 0.2651 1.2998 C.ar 1 UNK -0.0615 15 C11 3.4105 -0.6462 -0.9332 C.ar 1 UNK -0.0615 16 C12 4.0114 -0.3439 0.2888 C.ar 1 UNK -0.0617 17 C13 -3.9313 -1.3915 -0.3304 C.3 1 UNK -0.0493 18 C14 0.0450 -3.1565 0.2149 C.3 1 UNK -0.0493 19 H -2.3873 4.1480 0.7971 H 1 UNK 0.1994 20 H1 -0.9633 4.4351 -0.0178 H 1 UNK 0.1994 21 H2 -0.9743 3.4319 1.3118 H 1 UNK 0.1994 22 H3 -0.0287 2.9134 -0.8571 H 1 UNK 0.0366 23 H4 -1.5508 0.3924 -2.0522 H 1 UNK 0.0283 24 H5 -0.2077 0.5436 -2.7317 H 1 UNK 0.0283 25 H6 -2.3280 2.9228 -1.2213 H 1 UNK 0.0816 26 H7 -2.3187 1.8682 0.1917 H 1 UNK 0.0816 27 H8 1.3760 1.0224 1.8385 H 1 UNK 0.0621 28 H9 1.6235 -0.5640 -2.0489 H 1 UNK 0.0621 29 H10 -3.1030 -1.3507 1.6012 H 1 UNK 0.0462 30 H11 -2.8500 -2.8501 0.7134 H 1 UNK 0.0462 31 H12 -0.1753 -1.6883 -1.2736 H 1 UNK 0.0462 32 H13 -1.4987 -2.8447 -1.1659 H 1 UNK 0.0462 33 H14 3.7130 0.4888 2.2038 H 1 UNK 0.0618 34 H15 3.9605 -1.0967 -1.6812 H 1 UNK 0.0618 35 H16 5.0060 -0.5709 0.4448 H 1 UNK 0.0618 36 H17 -3.9693 -0.3250 -0.4079 H 1 UNK 0.0245 37 H18 -4.8793 -1.7589 0.0030 H 1 UNK 0.0245 38 H19 -3.7030 -1.8108 -1.2880 H 1 UNK 0.0245 39 H20 0.7470 -2.5759 0.7762 H 1 UNK 0.0245 40 H21 0.5724 -3.8327 -0.4251 H 1 UNK 0.0245 41 H22 -0.5761 -3.7119 0.8862 H 1 UNK 0.0245 @BOND 1 1 9 2 2 2 9 am 3 2 12 1 4 2 13 1 5 3 7 1 6 4 5 1 7 4 6 1 8 4 8 1 9 4 9 1 10 5 6 1 11 5 7 1 12 8 10 ar 13 8 11 ar 14 10 14 ar 15 11 15 ar 16 12 17 1 17 13 18 1 18 14 16 ar 19 15 16 ar 20 3 19 1 21 3 20 1 22 3 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 10 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 15 34 1 36 16 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 18 41 1 @MOLECULE FDBD01577 61 65 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.8507 -1.2048 -0.1459 S.2 1 UNK 0.0138 2 O -5.6157 -1.9253 0.9679 O.2 1 UNK -0.2749 3 O1 -4.4481 2.5453 0.7730 O.2 1 UNK -0.2749 4 N -4.6895 0.2265 1.0017 N.am 1 UNK -0.2417 5 N1 1.2356 -1.4364 -0.0753 N.4 1 UNK 0.2375 6 N2 4.0792 -1.1594 0.0214 N.pl3 1 UNK -0.3040 7 N3 6.3469 -1.8938 -0.0692 N.ar 1 UNK -0.1944 8 C -6.9731 0.0669 0.6303 C.3 1 UNK 0.0472 9 C1 -6.4740 1.4071 0.0772 C.3 1 UNK 0.0472 10 C2 -8.0175 -0.6591 -0.2077 C.3 1 UNK -0.0412 11 C3 -6.3474 1.4621 -1.4490 C.3 1 UNK -0.0412 12 C4 -7.7400 -0.6026 -1.7043 C.3 1 UNK -0.0523 13 C5 -7.5337 0.8337 -2.1644 C.3 1 UNK -0.0523 14 C6 -5.6951 -0.7105 0.8626 C.2 1 UNK 0.2256 15 C7 -5.0900 1.5089 0.6784 C.2 1 UNK 0.2256 16 C8 -3.3391 -0.0906 1.4228 C.3 1 UNK 0.0225 17 C9 -2.4197 -0.3982 0.2454 C.3 1 UNK -0.0319 18 C10 -0.9968 -0.7564 0.6865 C.3 1 UNK -0.0111 19 C11 -0.1148 -1.0893 -0.5165 C.3 1 UNK -0.0317 20 C12 1.8538 -0.3076 0.6319 C.3 1 UNK -0.0157 21 C13 2.0665 -1.8333 -1.2198 C.3 1 UNK -0.0157 22 C14 3.2568 -0.6660 1.1311 C.3 1 UNK 0.0538 23 C15 3.4646 -2.2431 -0.7553 C.3 1 UNK 0.0538 24 C16 5.4343 -0.9207 -0.0419 C.ar 1 UNK 0.1384 25 C17 5.9195 0.4318 -0.0813 C.ar 1 UNK 0.0307 26 C18 7.3147 0.4302 -0.1438 C.ar 1 UNK 0.0412 27 C19 5.2488 1.6746 -0.0678 C.ar 1 UNK -0.0502 28 C20 8.0635 1.6163 -0.1929 C.ar 1 UNK -0.0459 29 C21 5.9854 2.8624 -0.1166 C.ar 1 UNK -0.0610 30 C22 7.3744 2.8312 -0.1785 C.ar 1 UNK -0.0606 31 H 1.1678 -2.2256 0.5674 H 1 UNK 0.2034 32 H1 -7.5446 0.2040 1.5245 H 1 UNK 0.0402 33 H2 -7.1590 2.1926 0.3194 H 1 UNK 0.0402 34 H3 -8.9715 -0.2113 -0.0227 H 1 UNK 0.0273 35 H4 -7.9912 -1.6896 0.0792 H 1 UNK 0.0273 36 H5 -5.4592 0.9396 -1.7370 H 1 UNK 0.0273 37 H6 -6.3118 2.4936 -1.7313 H 1 UNK 0.0273 38 H7 -8.5711 -1.0232 -2.2309 H 1 UNK 0.0265 39 H8 -6.8486 -1.1583 -1.9080 H 1 UNK 0.0265 40 H9 -7.3527 0.8422 -3.2189 H 1 UNK 0.0265 41 H10 -8.4129 1.3984 -1.9342 H 1 UNK 0.0265 42 H11 -3.3715 -0.9452 2.0658 H 1 UNK 0.0469 43 H12 -2.9456 0.7662 1.9287 H 1 UNK 0.0469 44 H13 -2.3754 0.4625 -0.3887 H 1 UNK 0.0282 45 H14 -2.8230 -1.2462 -0.2676 H 1 UNK 0.0282 46 H15 -1.0358 -1.6053 1.3367 H 1 UNK 0.0317 47 H16 -0.5759 0.0867 1.1934 H 1 UNK 0.0317 48 H17 -0.5373 -1.9180 -1.0453 H 1 UNK 0.0814 49 H18 -0.0625 -0.2338 -1.1571 H 1 UNK 0.0814 50 H19 1.2424 -0.0439 1.4695 H 1 UNK 0.0830 51 H20 1.9367 0.5135 -0.0491 H 1 UNK 0.0830 52 H21 2.1488 -1.0089 -1.8970 H 1 UNK 0.0830 53 H22 1.6067 -2.6682 -1.7061 H 1 UNK 0.0830 54 H23 3.7156 0.2047 1.5510 H 1 UNK 0.0517 55 H24 3.1777 -1.4319 1.8741 H 1 UNK 0.0517 56 H25 3.3915 -3.1184 -0.1442 H 1 UNK 0.0517 57 H26 4.0718 -2.4457 -1.6127 H 1 UNK 0.0517 58 H27 4.2183 1.7061 -0.0221 H 1 UNK 0.0625 59 H28 9.0942 1.5915 -0.2384 H 1 UNK 0.0629 60 H29 5.4940 3.7699 -0.1066 H 1 UNK 0.0618 61 H30 7.9027 3.7170 -0.2143 H 1 UNK 0.0618 @BOND 1 1 7 ar 2 1 26 ar 3 2 14 2 4 3 15 2 5 4 14 am 6 4 15 am 7 4 16 1 8 5 19 1 9 5 20 1 10 5 21 1 11 6 22 1 12 6 23 1 13 6 24 1 14 7 24 ar 15 8 9 1 16 8 10 1 17 8 14 1 18 9 11 1 19 9 15 1 20 10 12 1 21 11 13 1 22 12 13 1 23 16 17 1 24 17 18 1 25 18 19 1 26 20 22 1 27 21 23 1 28 24 25 ar 29 25 26 ar 30 25 27 ar 31 26 28 ar 32 27 29 ar 33 28 30 ar 34 29 30 ar 35 5 31 1 36 8 32 1 37 9 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 16 42 1 47 16 43 1 48 17 44 1 49 17 45 1 50 18 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 30 61 1 @MOLECULE FDBD01578 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 15.3221 -9.9553 0.6193 C.ar 1 UNK -0.0454 2 C1 13.9326 -10.0178 1.2455 C.3 1 UNK -0.0055 3 C2 16.0728 -11.1236 0.4651 C.ar 1 UNK -0.0585 4 C3 15.8429 -8.7281 0.2008 C.ar 1 UNK -0.0585 5 C4 12.8586 -10.2201 0.1581 C.3 1 UNK 0.0518 6 C5 17.3415 -11.0658 -0.1175 C.ar 1 UNK -0.0615 7 C6 17.1113 -8.6707 -0.3822 C.ar 1 UNK -0.0615 8 C7 12.9687 -11.6328 -0.4455 C.3 1 UNK -0.0424 9 N 12.9937 -9.2294 -0.8826 N.2 1 UNK -0.2883 10 C8 17.8599 -9.8397 -0.5424 C.ar 1 UNK -0.0617 11 C9 11.9815 -8.4561 -0.9448 C.2 1 UNK 0.0503 12 C10 10.7451 -8.4831 -0.0806 C.3 1 UNK 0.2254 13 Cl 11.1498 -8.1915 1.6159 Cl 1 UNK -0.0773 14 Cl1 9.6747 -7.1856 -0.6205 Cl 1 UNK -0.0773 15 Cl2 9.8805 -10.0163 -0.2516 Cl 1 UNK -0.0773 16 H 13.7392 -9.1028 1.7654 H 1 UNK 0.0334 17 H1 13.8963 -10.8433 1.9253 H 1 UNK 0.0334 18 H2 15.6905 -12.0285 0.7813 H 1 UNK 0.0620 19 H3 15.2910 -7.8646 0.3223 H 1 UNK 0.0620 20 H4 11.8966 -10.1090 0.6132 H 1 UNK 0.0544 21 H5 17.8956 -11.9286 -0.2340 H 1 UNK 0.0618 22 H6 17.4953 -7.7651 -0.6945 H 1 UNK 0.0618 23 H7 13.9288 -11.7515 -0.9028 H 1 UNK 0.0250 24 H8 12.2040 -11.7667 -1.1818 H 1 UNK 0.0250 25 H9 12.8499 -12.3617 0.3287 H 1 UNK 0.0250 26 H10 18.7960 -9.7975 -0.9747 H 1 UNK 0.0618 27 H11 12.0117 -7.7251 -1.6726 H 1 UNK 0.0821 @BOND 1 1 2 1 2 1 3 ar 3 1 4 ar 4 2 5 1 5 3 6 ar 6 4 7 ar 7 5 8 1 8 5 9 1 9 6 10 ar 10 7 10 ar 11 9 11 2 12 11 12 1 13 12 13 1 14 12 14 1 15 12 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 10 26 1 27 11 27 1 @MOLECULE FDBD01579 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 10.5256 -10.9827 -2.3932 C.ar 1 UNK 0.0000 2 C1 10.5425 -12.2465 -1.7983 C.ar 1 UNK 0.0000 3 C2 11.1877 -12.4305 -0.5728 C.ar 1 UNK 0.0000 4 C3 11.8216 -11.3555 0.0558 C.ar 1 UNK 0.0000 5 C4 11.8571 -10.1035 -0.5685 C.ar 1 UNK 0.0000 6 C5 11.1874 -9.9160 -1.7803 C.ar 1 UNK 0.0000 7 N 12.5553 -9.0161 0.0174 N.am 1 UNK 0.0000 8 C6 13.8179 -9.1405 0.4732 C.2 1 UNK 0.0000 9 C7 14.4054 -7.9250 1.1283 C.3 1 UNK 0.0000 10 As 9.2496 -9.1494 -1.0433 As 1 UNK 0.0000 11 S 10.5875 -9.0930 2.5822 S.3 1 UNK 0.0000 12 C8 9.8592 -8.4000 1.0678 C.3 1 UNK 0.0000 13 C9 8.4289 -8.9489 0.9034 C.3 1 UNK 0.0000 14 S1 8.5273 -10.7146 0.4853 S.3 1 UNK 0.0000 15 C10 7.7409 -8.2409 -0.2784 C.3 1 UNK 0.0000 16 O 7.5300 -6.8628 0.0393 O.3 1 UNK 0.0000 17 O1 12.4060 -11.5362 1.3041 O.3 1 UNK 0.0000 18 O2 14.4887 -10.1556 0.3769 O.2 1 UNK 0.0000 19 H 10.0792 -13.0429 -2.2632 H 1 UNK 0.0000 20 H1 11.1961 -13.3629 -0.1306 H 1 UNK 0.0000 21 H2 11.1816 -8.9847 -2.2249 H 1 UNK 0.0000 22 H3 12.1041 -8.1444 0.0934 H 1 UNK 0.0000 23 H4 13.6840 -7.1348 1.1260 H 1 UNK 0.0000 24 H5 15.2760 -7.6148 0.5890 H 1 UNK 0.0000 25 H6 14.6751 -8.1587 2.1370 H 1 UNK 0.0000 26 H7 10.4515 -8.6828 0.2228 H 1 UNK 0.0000 27 H8 9.8316 -7.3325 1.1353 H 1 UNK 0.0000 28 H9 7.8836 -8.7904 1.8103 H 1 UNK 0.0000 29 H10 6.7986 -8.7089 -0.4731 H 1 UNK 0.0000 30 H11 8.3646 -8.3124 -1.1449 H 1 UNK 0.0000 31 H12 6.9647 -6.7949 0.8246 H 1 UNK 0.0000 32 H13 12.3788 -12.3770 1.7168 H 1 UNK 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 1 10 1 4 2 3 ar 5 3 4 ar 6 4 5 ar 7 4 17 1 8 5 6 ar 9 5 7 1 10 7 8 am 11 8 9 1 12 8 18 2 13 10 11 1 14 10 14 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 15 1 19 15 16 1 20 2 19 1 21 3 20 1 22 6 21 1 23 7 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 17 32 1 @MOLECULE FDBD01580 60 63 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.8974 1.7953 1.1323 F 1 UNK -0.2451 2 F1 -7.3918 0.2902 -2.5963 F 1 UNK -0.2454 3 O 5.4001 -2.0594 -0.1787 O.3 1 UNK -0.3532 4 O1 3.9035 2.3575 0.3936 O.2 1 UNK -0.2692 5 O2 1.3597 2.8712 0.2162 O.3 1 UNK -0.3784 6 O3 -1.1465 1.7309 0.4860 O.2 1 UNK -0.2934 7 O4 -1.8097 -2.3049 0.3878 O.2 1 UNK -0.2748 8 N 4.6322 0.2242 -0.1360 N.am 1 UNK -0.2638 9 N1 2.0608 -0.7461 0.4854 N.4 1 UNK 0.2500 10 N2 -2.5738 -0.3665 1.4345 N.am 1 UNK -0.3142 11 C 4.2903 -1.1792 -0.3944 C.3 1 UNK 0.1675 12 C1 5.9431 0.7142 -0.5976 C.3 1 UNK 0.0280 13 C2 7.0350 -0.3386 -0.4073 C.3 1 UNK -0.0108 14 C3 3.2042 -1.6439 0.5620 C.3 1 UNK 0.0132 15 C4 6.5666 -1.6934 -0.9031 C.3 1 UNK 0.0519 16 C5 3.6551 1.1636 0.2213 C.2 1 UNK 0.2691 17 C6 2.2468 0.6338 0.3659 C.3 1 UNK 0.0905 18 C7 5.8583 1.1819 -2.0558 C.3 1 UNK -0.0463 19 C8 0.7718 -1.2401 0.6300 C.3 1 UNK -0.0125 20 C9 1.2167 1.5093 0.3583 C.3 1 UNK 0.1649 21 C10 -0.3380 -0.4920 0.6406 C.3 1 UNK 0.1359 22 C11 -0.1777 0.9783 0.4942 C.2 1 UNK 0.1845 23 C12 -1.6311 -1.1570 0.7984 C.2 1 UNK 0.2286 24 C13 -3.9259 -0.8000 1.7054 C.3 1 UNK 0.0171 25 C14 -4.8501 -0.5078 0.5586 C.3 1 UNK 0.0059 26 C15 -5.2924 0.7956 0.3318 C.3 1 UNK 0.1078 27 C16 -5.2662 -1.5415 -0.2804 C.3 1 UNK -0.0435 28 C17 -6.1511 1.0651 -0.7340 C.3 1 UNK 0.0098 29 C18 -6.1250 -1.2720 -1.3460 C.3 1 UNK -0.0213 30 C19 -6.5676 0.0313 -1.5729 C.3 1 UNK 0.1036 31 H 2.3012 3.0910 0.1380 H 1 UNK 0.2106 32 H1 2.2020 -0.9511 -0.5038 H 1 UNK 0.2044 33 H2 -2.3090 0.5386 1.7171 H 1 UNK 0.1487 34 H3 3.9769 -1.2181 -1.4167 H 1 UNK 0.0865 35 H4 6.2140 1.5557 0.0052 H 1 UNK 0.0499 36 H5 7.2768 -0.4097 0.6326 H 1 UNK 0.0305 37 H6 7.8967 -0.0457 -0.9700 H 1 UNK 0.0305 38 H7 2.8968 -2.6337 0.2961 H 1 UNK 0.0857 39 H8 3.5886 -1.6411 1.5606 H 1 UNK 0.0857 40 H9 6.3403 -1.6372 -1.9474 H 1 UNK 0.0561 41 H10 7.3345 -2.4237 -0.7552 H 1 UNK 0.0561 42 H11 1.2976 0.3568 0.7748 H 1 UNK 0.0981 43 H12 5.5881 0.3560 -2.6801 H 1 UNK 0.0248 44 H13 6.8087 1.5654 -2.3632 H 1 UNK 0.0248 45 H14 5.1189 1.9506 -2.1414 H 1 UNK 0.0248 46 H15 0.7704 -1.7667 1.5614 H 1 UNK 0.0826 47 H16 0.6534 -1.7497 -0.3034 H 1 UNK 0.0826 48 H17 2.2608 1.7152 0.4692 H 1 UNK 0.0736 49 H18 -1.3099 -0.0453 0.6137 H 1 UNK 0.0527 50 H19 -4.2840 -0.2914 2.5760 H 1 UNK 0.0465 51 H20 -3.9098 -1.8593 1.8556 H 1 UNK 0.0465 52 H21 -4.9376 0.5240 0.8282 H 1 UNK 0.0344 53 H22 -4.7432 0.1053 0.9374 H 1 UNK 0.0655 54 H23 -5.7585 -2.2624 0.3384 H 1 UNK 0.0270 55 H24 -4.3614 -1.8448 -0.7644 H 1 UNK 0.0270 56 H25 -5.6585 1.7856 -1.3529 H 1 UNK 0.0321 57 H26 -7.0558 1.3687 -0.2501 H 1 UNK 0.0321 58 H27 -6.9977 -1.8734 -1.1990 H 1 UNK 0.0293 59 H28 -5.5230 -1.4804 -2.2057 H 1 UNK 0.0293 60 H29 -7.5714 -0.2370 -1.3174 H 1 UNK 0.0652 @BOND 1 1 26 1 2 2 30 1 3 3 11 1 4 3 15 1 5 4 16 2 6 5 20 1 7 6 22 2 8 7 23 2 9 8 11 1 10 8 12 1 11 8 16 am 12 9 14 1 13 9 17 1 14 9 19 1 15 10 23 am 16 10 24 1 17 11 14 1 18 12 13 1 19 12 18 1 20 13 15 1 21 16 17 1 22 17 20 1 23 19 21 1 24 20 22 1 25 21 22 1 26 21 23 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 30 1 34 5 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 18 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1 UNK 0.1859 18 C6 -0.8168 -2.9464 0.4210 C.ar 1 UNK -0.0428 19 C7 3.5425 0.2200 -0.4647 C.ar 1 UNK 0.1184 20 C8 -1.8579 -3.8349 0.6903 C.ar 1 UNK -0.0425 21 C9 -5.2914 0.7324 0.4710 C.ar 1 UNK 0.1326 22 C10 -3.9221 2.6065 -0.2000 C.ar 1 UNK -0.0497 23 C11 2.6379 1.1268 -0.9779 C.ar 1 UNK 0.1437 24 C12 3.0044 -0.9633 -0.0016 C.ar 1 UNK 0.1437 25 C13 -3.1589 -3.4651 0.3656 C.ar 1 UNK 0.0342 26 C14 -5.8532 1.5066 1.4862 C.ar 1 UNK -0.0260 27 C15 -4.4842 3.3806 0.8152 C.ar 1 UNK -0.0611 28 C16 -5.4497 2.8307 1.6581 C.ar 1 UNK -0.0590 29 C17 5.7015 0.7561 -1.6543 C.3 1 UNK 0.0117 30 C18 5.6304 0.5050 0.8351 C.2 1 UNK 0.4069 31 C19 7.7186 0.8795 1.9272 C.3 1 UNK 0.0833 32 H -1.1282 1.2392 -1.4864 H 1 UNK 0.2368 33 H1 2.4968 3.0274 -1.8386 H 1 UNK 0.1438 34 H2 4.0875 2.5622 -1.4373 H 1 UNK 0.1438 35 H3 3.5180 -2.7903 0.8772 H 1 UNK 0.1438 36 H4 4.8469 -1.7637 0.5804 H 1 UNK 0.1438 37 H5 -4.4432 -0.2604 -1.7915 H 1 UNK 0.1110 38 H6 -3.4398 1.1097 -2.2589 H 1 UNK 0.1110 39 H7 0.1624 -3.1819 0.6461 H 1 UNK 0.0627 40 H8 -1.6660 -4.7517 1.1234 H 1 UNK 0.0633 41 H9 -3.2074 3.0097 -0.8258 H 1 UNK 0.0623 42 H10 -3.9059 -4.1448 0.5776 H 1 UNK 0.0832 43 H11 -6.5674 1.0997 2.1102 H 1 UNK 0.0646 44 H12 -4.1856 4.3602 0.9426 H 1 UNK 0.0618 45 H13 -5.8656 3.4035 2.4091 H 1 UNK 0.0618 46 H14 5.0545 0.7105 -2.5053 H 1 UNK 0.0434 47 H15 6.4743 0.0228 -1.7541 H 1 UNK 0.0434 48 H16 6.1400 1.7301 -1.5914 H 1 UNK 0.0434 49 H17 8.7356 1.1245 1.7023 H 1 UNK 0.0661 50 H18 7.6812 -0.0678 2.4233 H 1 UNK 0.0661 51 H19 7.3028 1.6322 2.5639 H 1 UNK 0.0661 @BOND 1 1 21 1 2 2 30 1 3 2 31 1 4 3 30 2 5 4 5 ar 6 4 13 ar 7 4 14 1 8 5 15 ar 9 6 13 ar 10 6 25 ar 11 7 17 ar 12 7 23 ar 13 8 17 ar 14 8 24 ar 15 9 19 1 16 9 29 1 17 9 30 am 18 10 23 1 19 11 24 1 20 12 13 ar 21 12 15 ar 22 12 18 ar 23 14 16 1 24 15 17 1 25 16 21 ar 26 16 22 ar 27 18 20 ar 28 19 23 ar 29 19 24 ar 30 20 25 ar 31 21 26 ar 32 22 27 ar 33 26 28 ar 34 27 28 ar 35 5 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 18 39 1 43 20 40 1 44 22 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 28 45 1 49 29 46 1 50 29 47 1 51 29 48 1 52 31 49 1 53 31 50 1 54 31 51 1 @MOLECULE FDBD01582 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 Br -0.0649 -5.0070 -1.1447 Br 1 UNK -0.0503 2 Br1 -8.8883 -1.4674 0.2919 Br 1 UNK -0.0472 3 S 5.2020 0.8230 -0.5475 S.O2 1 UNK 0.1104 4 O -0.8684 1.4171 0.4085 O.3 1 UNK -0.4724 5 O1 6.1345 0.0689 -1.3660 O.2 1 UNK -0.1381 6 O2 5.4298 2.2369 -0.3136 O.2 1 UNK -0.1381 7 O3 -3.6264 1.2493 -0.0371 O.3 1 UNK -0.4590 8 N 5.0739 0.0449 0.9853 N.3 1 UNK -0.1771 9 N1 3.6211 0.5826 -1.1958 N.pl3 1 UNK -0.1889 10 N2 2.9011 2.7235 -0.5348 N.ar 1 UNK -0.2186 11 N3 0.6649 3.1339 0.2641 N.ar 1 UNK -0.2008 12 N4 -5.4200 0.5750 1.2541 N.ar 1 UNK -0.2022 13 N5 -5.3296 0.1149 -1.1097 N.ar 1 UNK -0.2022 14 C 5.0721 -1.4339 1.0069 C.3 1 UNK 0.0185 15 C1 1.3213 0.9132 -0.3931 C.ar 1 UNK 0.0848 16 C2 2.5679 1.4252 -0.6892 C.ar 1 UNK 0.1532 17 C3 4.9414 -1.9434 2.4369 C.3 1 UNK -0.0416 18 C4 0.9940 -0.4850 -0.5706 C.ar 1 UNK -0.0094 19 C5 0.4003 1.8231 0.0851 C.ar 1 UNK 0.2276 20 C6 4.9502 -3.4632 2.5233 C.3 1 UNK -0.0641 21 C7 1.1982 -1.3873 0.4735 C.ar 1 UNK -0.0527 22 C8 0.4741 -0.9308 -1.7858 C.ar 1 UNK -0.0527 23 C9 -1.7555 2.4172 0.8942 C.3 1 UNK 0.1252 24 C10 0.8828 -2.7351 0.3023 C.ar 1 UNK -0.0472 25 C11 0.1587 -2.2787 -1.9570 C.ar 1 UNK -0.0472 26 C12 1.9163 3.5105 -0.0612 C.ar 1 UNK 0.1219 27 C13 -3.1066 1.7872 1.1729 C.3 1 UNK 0.1267 28 C14 0.3630 -3.1808 -0.9130 C.ar 1 UNK 0.0179 29 C15 -4.8410 0.6201 0.0392 C.ar 1 UNK 0.3180 30 C16 -6.6155 -0.0494 1.2923 C.ar 1 UNK 0.0483 31 C17 -6.5277 -0.4954 -0.9989 C.ar 1 UNK 0.0483 32 C18 -7.2237 -0.6090 0.1874 C.ar 1 UNK 0.0543 33 H 4.2024 0.3570 1.4136 H 1 UNK 0.1493 34 H1 3.4463 -0.1010 -1.8824 H 1 UNK 0.1763 35 H2 5.9879 -1.7939 0.5866 H 1 UNK 0.0442 36 H3 4.2407 -1.7886 0.4344 H 1 UNK 0.0442 37 H4 4.0207 -1.5828 2.8457 H 1 UNK 0.0275 38 H5 5.7865 -1.5840 2.9861 H 1 UNK 0.0275 39 H6 4.1147 -3.8560 1.9824 H 1 UNK 0.0230 40 H7 4.8840 -3.7626 3.5484 H 1 UNK 0.0230 41 H8 5.8580 -3.8393 2.0998 H 1 UNK 0.0230 42 H9 1.5827 -1.0575 1.3727 H 1 UNK 0.0624 43 H10 0.3228 -0.2633 -2.5582 H 1 UNK 0.0624 44 H11 -1.8638 3.1877 0.1597 H 1 UNK 0.0731 45 H12 -1.3627 2.8420 1.7943 H 1 UNK 0.0731 46 H13 1.0340 -3.4026 1.0747 H 1 UNK 0.0629 47 H14 -0.2258 -2.6085 -2.8561 H 1 UNK 0.0629 48 H15 2.1450 4.5088 0.0660 H 1 UNK 0.1049 49 H16 -2.9955 1.0049 1.8944 H 1 UNK 0.0732 50 H17 -3.7776 2.5270 1.5568 H 1 UNK 0.0732 51 H18 -7.1029 -0.1120 2.1998 H 1 UNK 0.0843 52 H19 -6.9478 -0.9005 -1.8500 H 1 UNK 0.0843 @BOND 1 1 28 1 2 2 32 1 3 3 5 2 4 3 6 2 5 3 8 1 6 3 9 1 7 4 19 1 8 4 23 1 9 7 27 1 10 7 29 1 11 8 14 1 12 9 16 1 13 10 16 ar 14 10 26 ar 15 11 19 ar 16 11 26 ar 17 12 29 ar 18 12 30 ar 19 13 29 ar 20 13 31 ar 21 14 17 1 22 15 16 ar 23 15 18 1 24 15 19 ar 25 17 20 1 26 18 21 ar 27 18 22 ar 28 21 24 ar 29 22 25 ar 30 23 27 1 31 24 28 ar 32 25 28 ar 33 30 32 ar 34 31 32 ar 35 8 33 1 36 9 34 1 37 14 35 1 38 14 36 1 39 17 37 1 40 17 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 30 51 1 54 31 52 1 @MOLECULE FDBD01583 31 33 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 3.1771 1.3339 -2.4708 Cl 1 UNK -0.0832 2 Cl1 6.8484 -0.7674 0.8575 Cl 1 UNK -0.0835 3 S 0.0483 -0.8603 -0.3468 S.3 1 UNK -0.1024 4 S1 -1.3035 1.6465 0.4556 S.3 1 UNK -0.1099 5 N -3.8943 0.0108 0.0643 N.pl3 1 UNK -0.1391 6 N1 -5.9884 0.2181 0.6097 N.4 1 UNK -0.3092 7 N2 -2.5343 -3.1034 -0.9185 N.1 1 UNK -0.1847 8 C 1.1047 0.6370 -0.2877 C.3 1 UNK 0.0462 9 C1 0.4942 1.5866 0.7474 C.3 1 UNK 0.0153 10 C2 2.5555 0.2966 -0.0294 C.3 1 UNK -0.0149 11 C3 -1.4404 -0.0160 -0.0363 C.2 1 UNK 0.1247 12 C4 3.5512 0.5783 -0.9648 C.3 1 UNK 0.0466 13 C5 2.8874 -0.3140 1.1801 C.3 1 UNK -0.0547 14 C6 -2.6295 -0.6146 -0.1704 C.2 1 UNK 0.3113 15 C7 4.8786 0.2493 -0.6909 C.3 1 UNK -0.0247 16 C8 4.2148 -0.6429 1.4540 C.3 1 UNK -0.0430 17 C9 5.2106 -0.3613 0.5185 C.3 1 UNK 0.0424 18 C10 -4.1400 1.3135 -0.1124 C.3 1 UNK 0.1954 19 C11 -4.9899 -0.6285 0.4903 C.3 1 UNK 0.2517 20 C12 -2.5851 -1.9928 -0.5842 C.1 1 UNK 0.1713 21 C13 -5.4654 1.4305 0.2351 C.3 1 UNK 0.0708 22 H -6.9082 0.0251 0.9030 H 1 UNK 0.1705 23 H1 1.1228 1.1290 -1.2377 H 1 UNK 0.0473 24 H2 0.6909 1.2241 1.7347 H 1 UNK 0.0394 25 H3 0.9206 2.5637 0.6558 H 1 UNK 0.0394 26 H4 2.1508 -0.5224 1.8722 H 1 UNK 0.0622 27 H5 5.6152 0.4576 -1.3830 H 1 UNK 0.0647 28 H6 4.4604 -1.0946 2.3488 H 1 UNK 0.0632 29 H7 -3.4927 2.0511 -0.4317 H 1 UNK 0.1397 30 H8 -5.0432 -1.6386 0.6952 H 1 UNK 0.1603 31 H9 -5.9974 2.3146 0.2166 H 1 UNK 0.0869 @BOND 1 1 12 1 2 2 17 1 3 3 8 1 4 3 11 1 5 4 9 1 6 4 11 1 7 5 14 1 8 5 18 1 9 5 19 1 10 6 19 1 11 6 21 1 12 7 20 3 13 8 9 1 14 8 10 1 15 10 12 1 16 10 13 1 17 11 14 2 18 12 15 1 19 13 16 1 20 14 20 1 21 15 17 1 22 16 17 1 23 18 21 1 24 6 22 1 25 8 23 1 26 9 24 1 27 9 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 18 29 1 32 19 30 1 33 21 31 1 @MOLECULE FDBD01584 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.0849 2.1417 0.7877 P.3 1 UNK 0.4624 2 F 4.3210 2.4865 -0.7510 F 1 UNK -0.2295 3 O 1.8747 1.3405 0.4194 O.3 1 UNK -0.3092 4 O1 2.5151 3.0418 -2.6756 O.3 1 UNK -0.3856 5 O2 -0.5965 2.7016 0.4332 O.3 1 UNK -0.2843 6 O3 4.8449 -1.4874 0.4989 O.2 1 UNK -0.1526 7 O4 -1.7599 0.5883 1.1214 O.3 1 UNK -0.4128 8 O5 -2.6514 2.8747 1.9777 O.2 1 UNK -0.2281 9 O6 1.7519 -4.5790 -0.9567 O.2 1 UNK -0.2143 10 O7 -4.3540 -1.0573 -0.8197 O.3 1 UNK -0.4608 11 O8 -2.6677 -0.1503 -2.1021 O.2 1 UNK -0.2491 12 N 2.7642 -0.7111 -0.2268 N.ar 1 UNK -0.0464 13 N1 3.3032 -3.0255 -0.2263 N.ar 1 UNK -0.0489 14 N2 -2.9731 2.1831 -0.6140 N.3 1 UNK -0.1988 15 C 3.5997 1.4167 -1.2093 C.3 1 UNK 0.2244 16 C1 2.3142 1.9350 -1.8217 C.3 1 UNK 0.1261 17 C2 3.0844 0.6684 0.0161 C.3 1 UNK 0.3050 18 C3 1.5356 2.3230 -0.5756 C.3 1 UNK 0.1183 19 C4 4.4985 0.6431 -2.1543 C.3 1 UNK -0.0193 20 C5 0.0323 2.3403 -0.7857 C.3 1 UNK 0.0881 21 C6 3.7201 -1.7163 0.0492 C.ar 1 UNK 0.6666 22 C7 1.5160 -1.0542 -0.7324 C.ar 1 UNK 0.1861 23 C8 1.1328 -2.3066 -0.9895 C.ar 1 UNK 0.1160 24 C9 2.0725 -3.4162 -0.7304 C.ar 1 UNK 0.4200 25 C10 -4.1069 1.2811 -0.7483 C.3 1 UNK 0.1129 26 C11 -5.1519 1.9012 -1.6656 C.3 1 UNK -0.0388 27 C12 -3.6021 -0.0303 -1.3204 C.2 1 UNK 0.3248 28 C13 -1.0460 0.1395 2.1996 C.ar 1 UNK 0.1311 29 C14 -0.8344 -1.2279 2.3756 C.ar 1 UNK -0.0194 30 C15 -0.5302 1.0495 3.1224 C.ar 1 UNK -0.0194 31 C16 -3.9891 -2.3663 -1.2690 C.3 1 UNK 0.0975 32 C17 -0.1070 -1.6853 3.4743 C.ar 1 UNK -0.0583 33 C18 0.1973 0.5921 4.2211 C.ar 1 UNK -0.0583 34 C19 -4.7455 -2.6851 -2.5497 C.3 1 UNK -0.0280 35 C20 -4.2866 -3.3742 -0.1693 C.3 1 UNK -0.0280 36 C21 0.4089 -0.7753 4.3970 C.ar 1 UNK -0.0615 37 H 3.0135 2.7599 -3.4585 H 1 UNK 0.2100 38 H1 3.9522 -3.7427 -0.0426 H 1 UNK 0.4575 39 H2 -2.3332 1.9777 -1.3813 H 1 UNK 0.1354 40 H3 1.8259 1.2234 -2.4542 H 1 UNK 0.0655 41 H4 3.8578 0.6719 0.7556 H 1 UNK 0.1446 42 H5 1.7963 3.3202 -0.2885 H 1 UNK 0.0648 43 H6 4.7898 1.2752 -2.9670 H 1 UNK 0.0264 44 H7 3.9697 -0.2058 -2.5346 H 1 UNK 0.0264 45 H8 5.3702 0.3140 -1.6282 H 1 UNK 0.0264 46 H9 -0.2165 3.0534 -1.5436 H 1 UNK 0.0592 47 H10 -0.3024 1.3718 -1.0938 H 1 UNK 0.0592 48 H11 0.8441 -0.2939 -0.9206 H 1 UNK 0.1376 49 H12 0.1907 -2.4975 -1.3650 H 1 UNK 0.0780 50 H13 -4.5634 1.1064 0.2035 H 1 UNK 0.0578 51 H14 -4.7186 2.0859 -2.6263 H 1 UNK 0.0250 52 H15 -5.4933 2.8239 -1.2449 H 1 UNK 0.0250 53 H16 -5.9783 1.2296 -1.7702 H 1 UNK 0.0250 54 H17 -1.2160 -1.9012 1.6929 H 1 UNK 0.0654 55 H18 -0.6868 2.0612 2.9922 H 1 UNK 0.0654 56 H19 -2.9421 -2.4131 -1.4844 H 1 UNK 0.0728 57 H20 0.0495 -2.6970 3.6046 H 1 UNK 0.0619 58 H21 0.5790 1.2654 4.9038 H 1 UNK 0.0619 59 H22 -5.7981 -2.6450 -2.3616 H 1 UNK 0.0265 60 H23 -4.4803 -3.6657 -2.8859 H 1 UNK 0.0265 61 H24 -4.4901 -1.9688 -3.3025 H 1 UNK 0.0265 62 H25 -5.3301 -3.3478 0.0660 H 1 UNK 0.0265 63 H26 -3.7180 -3.1284 0.7031 H 1 UNK 0.0265 64 H27 -4.0210 -4.3554 -0.5034 H 1 UNK 0.0265 65 H28 0.9472 -1.1138 5.2099 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 7 1 3 1 8 2 4 1 14 1 5 2 15 1 6 3 17 1 7 3 18 1 8 4 16 1 9 5 20 1 10 6 21 2 11 7 28 1 12 9 24 2 13 10 27 1 14 10 31 1 15 11 27 2 16 12 17 1 17 12 21 ar 18 12 22 ar 19 13 21 ar 20 13 24 ar 21 14 25 1 22 15 16 1 23 15 17 1 24 15 19 1 25 16 18 1 26 18 20 1 27 22 23 ar 28 23 24 ar 29 25 26 1 30 25 27 1 31 28 29 ar 32 28 30 ar 33 29 32 ar 34 30 33 ar 35 31 34 1 36 31 35 1 37 32 36 ar 38 33 36 ar 39 4 37 1 40 13 38 1 41 14 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 22 48 1 51 23 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 26 53 1 56 29 54 1 57 30 55 1 58 31 56 1 59 32 57 1 60 33 58 1 61 34 59 1 62 34 60 1 63 34 61 1 64 35 62 1 65 35 63 1 66 35 64 1 67 36 65 1 @MOLECULE FDBD01585 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.0231 -2.6546 0.5925 Cl 1 UNK -0.0835 2 N 1.2463 -0.3774 -0.0107 N.4 1 UNK 0.2514 3 N1 3.7330 -1.8481 -0.1200 N.4 1 UNK 0.2405 4 C 2.4882 0.2580 -0.4675 C.3 1 UNK 0.0104 5 C1 1.2687 -1.8155 -0.3047 C.3 1 UNK 0.0104 6 C2 0.0818 0.2593 -0.6226 C.3 1 UNK 0.0313 7 C3 3.7099 -0.4098 0.1731 C.3 1 UNK 0.0092 8 C4 2.4905 -2.4842 0.3347 C.3 1 UNK 0.0092 9 C5 -1.2118 -0.4800 -0.3141 C.ar 1 UNK 0.0049 10 C6 -0.0164 1.7390 -0.2816 C.ar 1 UNK 0.0048 11 C7 4.8969 -2.4844 0.4938 C.3 1 UNK -0.0427 12 C8 -1.6294 -1.4796 -1.1689 C.ar 1 UNK -0.0515 13 C9 -1.9296 -0.1283 0.8110 C.ar 1 UNK -0.0515 14 C10 -0.6039 2.5956 -1.1902 C.ar 1 UNK -0.0529 15 C11 0.4847 2.1803 0.9263 C.ar 1 UNK -0.0529 16 C12 -2.8158 -2.1567 -0.8867 C.ar 1 UNK -0.0429 17 C13 -3.1160 -0.8053 1.0934 C.ar 1 UNK -0.0429 18 C14 -0.6941 3.9520 -0.8777 C.ar 1 UNK -0.0613 19 C15 0.3944 3.5367 1.2387 C.ar 1 UNK -0.0613 20 C16 -3.5592 -1.8196 0.2445 C.ar 1 UNK 0.0410 21 C17 -0.1951 4.4226 0.3367 C.ar 1 UNK -0.0617 22 H 1.1762 -0.2567 0.9997 H 1 UNK 0.2048 23 H1 3.8045 -1.9689 -1.1303 H 1 UNK 0.2035 24 H2 2.4724 1.2932 -0.1972 H 1 UNK 0.0868 25 H3 2.5571 0.1510 -1.5299 H 1 UNK 0.0868 26 H4 1.3068 -1.9560 -1.3647 H 1 UNK 0.0868 27 H5 0.3838 -2.2614 0.0992 H 1 UNK 0.0868 28 H6 0.2293 0.1956 -1.6805 H 1 UNK 0.0958 29 H7 4.5994 0.0413 -0.2144 H 1 UNK 0.0868 30 H8 3.6559 -0.2773 1.2335 H 1 UNK 0.0868 31 H9 2.4211 -2.3967 1.3989 H 1 UNK 0.0868 32 H10 2.5075 -3.5141 0.0450 H 1 UNK 0.0868 33 H11 4.8460 -2.3716 1.5566 H 1 UNK 0.0778 34 H12 5.7901 -2.0222 0.1285 H 1 UNK 0.0778 35 H13 4.9067 -3.5252 0.2456 H 1 UNK 0.0778 36 H14 -1.0729 -1.7223 -2.0035 H 1 UNK 0.0623 37 H15 -1.5940 0.6234 1.4333 H 1 UNK 0.0623 38 H16 -0.9705 2.2384 -2.0863 H 1 UNK 0.0622 39 H17 0.9191 1.5176 1.5875 H 1 UNK 0.0622 40 H18 -3.1436 -2.9071 -1.5148 H 1 UNK 0.0632 41 H19 -3.6659 -0.5558 1.9303 H 1 UNK 0.0632 42 H20 -1.1301 4.6074 -1.5451 H 1 UNK 0.0618 43 H21 0.7637 3.8849 2.1372 H 1 UNK 0.0618 44 H22 -0.2620 5.4261 0.5680 H 1 UNK 0.0618 @BOND 1 1 20 1 2 2 4 1 3 2 5 1 4 2 6 1 5 3 7 1 6 3 8 1 7 3 11 1 8 4 7 1 9 5 8 1 10 6 9 1 11 6 10 1 12 9 12 ar 13 9 13 ar 14 10 14 ar 15 10 15 ar 16 12 16 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 20 ar 22 18 21 ar 23 19 21 ar 24 2 22 1 25 3 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 11 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 21 44 1 @MOLECULE FDBD01586 46 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2886 1.8602 1.2650 O.3 1 UNK -0.3816 2 O1 3.5326 -0.6484 0.6053 O.3 1 UNK -0.4864 3 O2 -7.5253 -0.9927 -0.4575 O.3 1 UNK -0.5068 4 N 0.1028 0.6430 0.2913 N.4 1 UNK 0.2354 5 C -1.2077 0.0078 0.1043 C.3 1 UNK 0.0056 6 C1 -2.3081 1.0918 0.0588 C.3 1 UNK 0.1222 7 C2 1.1430 -0.3628 0.4176 C.3 1 UNK 0.0097 8 C3 -1.1500 -0.8251 -1.1776 C.3 1 UNK -0.0189 9 C4 -3.7078 0.5322 -0.0799 C.ar 1 UNK -0.0136 10 C5 2.5024 0.3290 0.5261 C.3 1 UNK 0.1316 11 C6 0.8634 -1.2585 1.6248 C.3 1 UNK -0.0185 12 C7 -4.4954 0.9396 -1.1421 C.ar 1 UNK -0.0525 13 C8 -4.1682 -0.3736 0.8592 C.ar 1 UNK -0.0525 14 C9 -5.7855 0.4244 -1.2692 C.ar 1 UNK -0.0198 15 C10 -5.4582 -0.8888 0.7320 C.ar 1 UNK -0.0198 16 C11 -6.2669 -0.4898 -0.3321 C.ar 1 UNK 0.1169 17 C12 4.7555 -0.3309 0.1452 C.ar 1 UNK 0.1208 18 C13 5.2120 0.9953 0.1874 C.ar 1 UNK -0.0199 19 C14 5.5972 -1.3196 -0.3864 C.ar 1 UNK -0.0199 20 C15 6.4802 1.3250 -0.2908 C.ar 1 UNK -0.0583 21 C16 6.8655 -0.9901 -0.8646 C.ar 1 UNK -0.0583 22 C17 7.3070 0.3323 -0.8167 C.ar 1 UNK -0.0615 23 H -1.4048 2.2390 1.3928 H 1 UNK 0.2105 24 H1 -8.0680 -0.7242 -1.1726 H 1 UNK 0.2921 25 H2 0.0821 1.2123 1.1374 H 1 UNK 0.2021 26 H3 0.3052 1.2263 -0.5206 H 1 UNK 0.2021 27 H4 -1.4481 -0.6419 0.9197 H 1 UNK 0.0877 28 H5 -2.0880 1.6827 -0.8057 H 1 UNK 0.0701 29 H6 1.1543 -0.9895 -0.4496 H 1 UNK 0.0882 30 H7 -0.9103 -0.1903 -2.0049 H 1 UNK 0.0285 31 H8 -2.1004 -1.2869 -1.3460 H 1 UNK 0.0285 32 H9 -0.3989 -1.5807 -1.0785 H 1 UNK 0.0285 33 H10 2.6594 0.9421 -0.3367 H 1 UNK 0.0754 34 H11 2.5217 0.9364 1.4068 H 1 UNK 0.0754 35 H12 0.8448 -0.6633 2.5138 H 1 UNK 0.0285 36 H13 1.6328 -1.9975 1.7064 H 1 UNK 0.0285 37 H14 -0.0831 -1.7414 1.4990 H 1 UNK 0.0285 38 H15 -4.1329 1.6163 -1.8318 H 1 UNK 0.0622 39 H16 -3.5646 -0.6645 1.6441 H 1 UNK 0.0622 40 H17 -6.3838 0.7196 -2.0566 H 1 UNK 0.0654 41 H18 -5.8143 -1.5653 1.4253 H 1 UNK 0.0654 42 H19 4.6041 1.7333 0.5757 H 1 UNK 0.0654 43 H20 5.2751 -2.2993 -0.4240 H 1 UNK 0.0654 44 H21 6.8067 2.3033 -0.2555 H 1 UNK 0.0619 45 H22 7.4771 -1.7246 -1.2538 H 1 UNK 0.0619 46 H23 8.2453 0.5761 -1.1704 H 1 UNK 0.0618 @BOND 1 1 6 1 2 2 10 1 3 2 17 1 4 3 16 1 5 4 5 1 6 4 7 1 7 5 6 1 8 5 8 1 9 6 9 1 10 7 10 1 11 7 11 1 12 9 12 ar 13 9 13 ar 14 12 14 ar 15 13 15 ar 16 14 16 ar 17 15 16 ar 18 17 18 ar 19 17 19 ar 20 18 20 ar 21 19 21 ar 22 20 22 ar 23 21 22 ar 24 1 23 1 25 3 24 1 26 4 25 1 27 4 26 1 28 5 27 1 29 6 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 11 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 22 46 1 @MOLECULE FDBD01587 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -2.2210 -0.9694 -2.7301 Cl 1 UNK -0.0831 2 Cl1 -5.9585 1.3636 0.3615 Cl 1 UNK -0.0835 3 Cl2 3.1326 0.5197 -2.0282 Cl 1 UNK -0.0831 4 Cl3 -0.3877 3.0424 1.2849 Cl 1 UNK -0.0831 5 O 0.4511 -0.2224 0.1736 O.3 1 UNK -0.3609 6 N 0.9391 -3.0521 0.6416 N.4 1 UNK -0.1848 7 N1 2.4878 -4.4332 -0.1081 N.4 1 UNK -0.3096 8 C -0.5507 -1.1962 -0.1496 C.3 1 UNK 0.1444 9 C1 -0.3602 -2.4070 0.7866 C.3 1 UNK 0.1820 10 C2 -1.9015 -0.5635 -0.0545 C.3 1 UNK 0.0056 11 C3 0.3984 0.8771 -0.7181 C.3 1 UNK 0.0765 12 C4 -2.7232 -0.4205 -1.1726 C.3 1 UNK 0.0482 13 C5 -2.3344 -0.1108 1.1918 C.3 1 UNK -0.0531 14 C6 1.4623 1.8654 -0.3401 C.3 1 UNK 0.0147 15 C7 2.0623 -2.7394 1.3367 C.3 1 UNK 0.1887 16 C8 1.2293 -4.0678 -0.2120 C.3 1 UNK 0.2454 17 C9 -3.9779 0.1755 -1.0443 C.3 1 UNK -0.0247 18 C10 -3.5889 0.4850 1.3201 C.3 1 UNK -0.0430 19 C11 -4.4107 0.6283 0.2021 C.3 1 UNK 0.0424 20 C12 3.0126 -3.6094 0.8560 C.3 1 UNK 0.0703 21 C13 2.7351 1.7651 -0.8996 C.3 1 UNK 0.0477 22 C14 1.1759 2.8823 0.5694 C.3 1 UNK 0.0477 23 C15 3.7241 2.6841 -0.5487 C.3 1 UNK -0.0430 24 C16 2.1650 3.8011 0.9203 C.3 1 UNK -0.0430 25 C17 3.4391 3.7021 0.3611 C.3 1 UNK -0.0590 26 H 2.9514 -5.1414 -0.6108 H 1 UNK 0.1705 27 H1 -0.4592 -1.5521 -1.1545 H 1 UNK 0.0711 28 H2 -0.4621 -2.0730 1.7980 H 1 UNK 0.1061 29 H3 -1.1032 -3.1303 0.5228 H 1 UNK 0.1061 30 H4 -0.5626 1.3435 -0.6559 H 1 UNK 0.0611 31 H5 0.5604 0.5377 -1.7198 H 1 UNK 0.0611 32 H6 -1.7264 -0.2167 2.0190 H 1 UNK 0.0622 33 H7 2.1770 -2.0136 2.0613 H 1 UNK 0.1392 34 H8 0.5495 -4.4974 -0.8588 H 1 UNK 0.1598 35 H9 -4.5859 0.2814 -1.8714 H 1 UNK 0.0647 36 H10 -3.9092 0.8199 2.2422 H 1 UNK 0.0632 37 H11 3.9926 -3.6390 1.1782 H 1 UNK 0.0869 38 H12 4.6667 2.6107 -0.9623 H 1 UNK 0.0632 39 H13 1.9542 4.5542 1.5937 H 1 UNK 0.0632 40 H14 4.1708 4.3821 0.6206 H 1 UNK 0.0618 @BOND 1 1 12 1 2 2 19 1 3 3 21 1 4 4 22 1 5 5 8 1 6 5 11 1 7 6 9 1 8 6 15 1 9 6 16 1 10 7 16 1 11 7 20 1 12 8 9 1 13 8 10 1 14 10 12 1 15 10 13 1 16 11 14 1 17 12 17 1 18 13 18 1 19 14 21 1 20 14 22 1 21 15 20 1 22 17 19 1 23 18 19 1 24 21 23 1 25 22 24 1 26 23 25 1 27 24 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 11 30 1 33 11 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 20 37 1 40 23 38 1 41 24 39 1 42 25 40 1 @MOLECULE FDBD01588 61 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.8589 1.9125 1.5600 C.3 1 UNK -0.0609 2 C1 1.7012 1.0253 -0.6385 C.3 1 UNK -0.0609 3 C2 -2.8739 2.0728 0.8822 C.3 1 UNK -0.0215 4 C3 -1.7323 4.4491 -0.6181 C.3 1 UNK -0.0431 5 C4 -2.9177 2.8089 -1.9268 C.3 1 UNK -0.0431 6 C5 0.6936 -3.9080 -1.3320 C.ar 1 UNK -0.0617 7 C6 0.6730 -3.7652 0.0564 C.ar 1 UNK -0.0615 8 C7 0.3582 -2.8239 -2.1500 C.ar 1 UNK -0.0615 9 C8 0.3342 -2.5354 0.6269 C.ar 1 UNK -0.0571 10 C9 0.0154 -1.5976 -1.5747 C.ar 1 UNK -0.0571 11 C10 -1.2480 0.7082 -0.5114 C.3 1 UNK 0.0128 12 C11 -1.0073 -0.2907 1.7209 C.1 1 UNK 0.0744 13 C12 1.0171 0.6491 0.6901 C.3 1 UNK -0.0240 14 C13 -1.5956 2.1171 0.0166 C.3 1 UNK -0.0225 15 C14 0.0143 -1.4440 -0.1839 C.ar 1 UNK -0.0271 16 C15 -0.3245 -0.0855 0.4446 C.3 1 UNK 0.0895 17 N -1.5429 -0.4518 2.7345 N.1 1 UNK -0.1956 18 N1 -1.7231 3.0637 -1.1052 N.4 1 UNK 0.2329 19 C16 6.7367 0.8519 0.1079 C.3 1 UNK 0.0214 20 C17 6.7709 -1.4311 -0.9578 C.3 1 UNK 0.0214 21 C18 5.9547 2.1184 0.3031 C.2 1 UNK 0.0448 22 C19 7.5219 -1.9893 0.2180 C.2 1 UNK 0.0448 23 C20 4.7829 -0.7289 0.3655 C.2 1 UNK 0.0739 24 C21 5.8718 -0.2422 -0.5576 C.3 1 UNK 0.1150 25 O 5.4360 2.3261 1.4329 O.co2 1 UNK -0.5497 26 O1 5.8660 2.9115 -0.6717 O.co2 1 UNK -0.5497 27 O2 8.6287 -1.4627 0.5142 O.co2 1 UNK -0.5497 28 O3 7.0143 -2.9626 0.8372 O.co2 1 UNK -0.5497 29 O4 3.7055 -1.1378 -0.1458 O.co2 1 UNK -0.5468 30 O5 4.9870 -0.6841 1.6084 O.co2 1 UNK -0.5468 31 O6 5.2873 0.2875 -1.7519 O.3 1 UNK -0.3821 32 H 1.8144 2.3749 1.6944 H 1 UNK 0.0233 33 H1 0.4568 1.6409 2.5136 H 1 UNK 0.0233 34 H2 0.1957 2.5983 1.0756 H 1 UNK 0.0233 35 H3 2.6226 1.5298 -0.4349 H 1 UNK 0.0233 36 H4 1.0583 1.6699 -1.2007 H 1 UNK 0.0233 37 H5 1.8977 0.1374 -1.2024 H 1 UNK 0.0233 38 H6 -2.7388 1.3755 1.6825 H 1 UNK 0.0284 39 H7 -3.7029 1.7669 0.2787 H 1 UNK 0.0284 40 H8 -3.0657 3.0453 1.2851 H 1 UNK 0.0284 41 H9 -1.8255 5.1183 -1.4478 H 1 UNK 0.0777 42 H10 -0.8190 4.6505 -0.0983 H 1 UNK 0.0777 43 H11 -2.5591 4.5879 0.0467 H 1 UNK 0.0777 44 H12 -2.9612 3.5217 -2.7236 H 1 UNK 0.0777 45 H13 -3.7941 2.8988 -1.3195 H 1 UNK 0.0777 46 H14 -2.8661 1.8210 -2.3345 H 1 UNK 0.0777 47 H15 0.9559 -4.8123 -1.7545 H 1 UNK 0.0618 48 H16 0.9079 -4.5676 0.6614 H 1 UNK 0.0618 49 H17 0.3639 -2.9297 -3.1765 H 1 UNK 0.0618 50 H18 0.3203 -2.4329 1.6537 H 1 UNK 0.0621 51 H19 -0.2385 -0.8005 -2.1791 H 1 UNK 0.0621 52 H20 -0.7547 0.8100 -1.4554 H 1 UNK 0.0338 53 H21 -2.1648 0.1632 -0.5964 H 1 UNK 0.0338 54 H22 1.6330 -0.0426 1.2260 H 1 UNK 0.0314 55 H23 -0.7999 2.4619 0.6434 H 1 UNK 0.0849 56 H24 -0.9080 2.9212 -1.7016 H 1 UNK 0.2030 57 H25 7.0734 0.4993 1.0604 H 1 UNK 0.0357 58 H26 7.5681 1.0623 -0.5320 H 1 UNK 0.0357 59 H27 6.1580 -2.2029 -1.3743 H 1 UNK 0.0357 60 H28 7.4870 -1.0788 -1.6705 H 1 UNK 0.0357 61 H29 5.9890 0.6000 -2.3442 H 1 UNK 0.2107 @BOND 1 7 6 ar 2 8 6 ar 3 9 7 ar 4 10 8 ar 5 13 1 1 6 13 2 1 7 14 3 1 8 14 11 1 9 15 9 ar 10 15 10 ar 11 11 16 1 12 16 12 1 13 16 13 1 14 16 15 1 15 12 17 3 16 18 4 1 17 18 5 1 18 18 14 1 19 19 21 1 20 20 22 1 21 24 19 1 22 24 20 1 23 24 23 1 24 21 25 ar 25 21 26 ar 26 22 27 ar 27 22 28 ar 28 23 29 ar 29 23 30 ar 30 24 31 1 31 1 32 1 32 1 33 1 33 1 34 1 34 2 35 1 35 2 36 1 36 2 37 1 37 3 38 1 38 3 39 1 39 3 40 1 40 4 41 1 41 4 42 1 42 4 43 1 43 5 44 1 44 5 45 1 45 5 46 1 46 6 47 1 47 7 48 1 48 8 49 1 49 9 50 1 50 10 51 1 51 11 52 1 52 11 53 1 53 13 54 1 54 14 55 1 55 18 56 1 56 19 57 1 57 19 58 1 58 20 59 1 59 20 60 1 60 31 61 1 @MOLECULE FDBD01589 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.6282 3.1703 0.3943 I 1 UNK -0.0416 2 I1 -0.5293 -2.7957 1.0462 I 1 UNK -0.0435 3 I2 4.8710 -1.0803 -0.7890 I 1 UNK -0.0419 4 O -1.7041 -1.4188 -1.4641 O.co2 1 UNK -0.5495 5 O1 -3.4337 -1.4722 0.0027 O.co2 1 UNK -0.5495 6 N 3.4542 1.8487 -0.4637 N.pl3 1 UNK -0.3564 7 C -2.0478 0.5273 -0.1035 C.3 1 UNK 0.0024 8 C1 -1.0457 0.4556 1.0636 C.3 1 UNK -0.0177 9 C2 -3.2753 1.3654 0.2992 C.3 1 UNK -0.0477 10 C3 0.3596 0.1225 0.6221 C.ar 1 UNK -0.0187 11 C4 -2.4801 -0.8813 -0.4886 C.2 1 UNK 0.0451 12 C5 -4.3212 1.4435 -0.8060 C.3 1 UNK -0.0647 13 C6 1.2441 1.1408 0.2876 C.ar 1 UNK 0.0392 14 C7 0.7514 -1.2093 0.5564 C.ar 1 UNK 0.0186 15 C8 2.5400 0.8225 -0.1190 C.ar 1 UNK 0.0514 16 C9 2.0472 -1.5274 0.1498 C.ar 1 UNK -0.0334 17 C10 2.9415 -0.5116 -0.1880 C.ar 1 UNK 0.0360 18 H 3.1761 2.7919 -0.4168 H 1 UNK 0.1424 19 H1 4.3675 1.6185 -0.7501 H 1 UNK 0.1424 20 H2 -1.5768 0.9950 -0.9427 H 1 UNK 0.0363 21 H3 -1.3746 -0.2980 1.7483 H 1 UNK 0.0320 22 H4 -1.0153 1.4246 1.5163 H 1 UNK 0.0320 23 H5 -2.9505 2.3575 0.5341 H 1 UNK 0.0269 24 H6 -3.7303 0.8885 1.1421 H 1 UNK 0.0269 25 H7 -3.8963 1.9171 -1.6663 H 1 UNK 0.0230 26 H8 -5.1602 2.0124 -0.4635 H 1 UNK 0.0230 27 H9 -4.6416 0.4558 -1.0643 H 1 UNK 0.0230 28 H10 2.3443 -2.5144 0.0989 H 1 UNK 0.0639 @BOND 1 1 13 1 2 2 14 1 3 3 17 1 4 4 11 ar 5 5 11 ar 6 6 15 1 7 7 8 1 8 7 9 1 9 7 11 1 10 8 10 1 11 9 12 1 12 10 13 ar 13 10 14 ar 14 13 15 ar 15 14 16 ar 16 15 17 ar 17 16 17 ar 18 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 12 25 1 26 12 26 1 27 12 27 1 28 16 28 1 @MOLECULE FDBD01590 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 I -0.4398 -3.2598 0.3259 I 1 UNK -0.0422 2 I1 -2.6980 2.1566 -1.3615 I 1 UNK -0.0411 3 I2 3.0758 1.7267 0.5708 I 1 UNK -0.0411 4 O 3.1602 -4.6192 -1.0321 O.3 1 UNK -0.3931 5 O1 5.6869 -1.2634 -0.7925 O.3 1 UNK -0.3931 6 O2 -5.6240 -0.4773 -1.6947 O.3 1 UNK -0.3931 7 O3 -5.2500 -1.3275 2.4986 O.3 1 UNK -0.3931 8 O4 2.2985 -1.5373 2.0467 O.2 1 UNK -0.2701 9 O5 -2.7572 -1.4717 -1.8743 O.2 1 UNK -0.2701 10 O6 1.0364 6.2595 0.8264 O.3 1 UNK -0.3828 11 O7 0.8870 3.7357 1.6078 O.2 1 UNK -0.2726 12 N 2.9891 -1.9460 -0.1287 N.am 1 UNK -0.3040 13 N1 -3.4480 -1.1036 0.3080 N.am 1 UNK -0.3040 14 N2 0.3111 2.9580 -0.5345 N.am 1 UNK -0.2816 15 C 4.1140 -2.7885 0.2080 C.3 1 UNK 0.0695 16 C1 -4.7522 -1.7197 0.1754 C.3 1 UNK 0.0695 17 C2 1.0382 -0.5640 0.3256 C.ar 1 UNK 0.0654 18 C3 -1.2469 -0.3942 -0.4404 C.ar 1 UNK 0.0654 19 C4 -0.1872 -1.1650 0.0377 C.ar 1 UNK 0.0397 20 C5 0.1444 1.5786 -0.3431 C.ar 1 UNK 0.0615 21 C6 -1.0810 0.9776 -0.6308 C.ar 1 UNK 0.0487 22 C7 1.2039 0.8079 0.1352 C.ar 1 UNK 0.0487 23 C8 2.1502 -1.3728 0.8277 C.2 1 UNK 0.2465 24 C9 -2.5528 -1.0335 -0.7453 C.2 1 UNK 0.2465 25 C10 4.3344 -3.8278 -0.8888 C.3 1 UNK 0.0647 26 C11 5.3660 -1.9391 0.4182 C.3 1 UNK 0.0647 27 C12 -5.7773 -0.6901 -0.2959 C.3 1 UNK 0.0647 28 C13 -5.1724 -2.3430 1.5046 C.3 1 UNK 0.0647 29 C14 0.6535 3.9243 0.4172 C.2 1 UNK 0.2456 30 C15 0.7357 5.3208 -0.1941 C.3 1 UNK 0.1284 31 C16 1.8017 5.3980 -1.2769 C.3 1 UNK -0.0303 32 H 3.2987 -5.2800 -1.7286 H 1 UNK 0.2095 33 H1 6.4819 -0.7235 -0.6605 H 1 UNK 0.2095 34 H2 -6.2744 0.1764 -1.9955 H 1 UNK 0.2095 35 H3 -5.5169 -1.7219 3.3437 H 1 UNK 0.2095 36 H4 0.3585 6.2129 1.5186 H 1 UNK 0.2104 37 H5 2.8057 -1.7678 -1.0794 H 1 UNK 0.1495 38 H6 -3.1893 -0.7214 1.1776 H 1 UNK 0.1495 39 H7 0.1697 3.2867 -1.4517 H 1 UNK 0.1549 40 H8 3.9054 -3.3037 1.1223 H 1 UNK 0.0544 41 H9 -4.7006 -2.4964 -0.5588 H 1 UNK 0.0544 42 H10 4.5460 -3.3321 -1.8132 H 1 UNK 0.0576 43 H11 5.1594 -4.4563 -0.6255 H 1 UNK 0.0576 44 H12 5.1849 -1.2212 1.1906 H 1 UNK 0.0576 45 H13 6.1822 -2.5696 0.7031 H 1 UNK 0.0576 46 H14 -6.7643 -1.0515 -0.0957 H 1 UNK 0.0576 47 H15 -5.6237 0.2318 0.2251 H 1 UNK 0.0576 48 H16 -6.1295 -2.8084 1.3940 H 1 UNK 0.0576 49 H17 -4.4519 -3.0773 1.7989 H 1 UNK 0.0576 50 H18 -0.2096 5.5436 -0.6432 H 1 UNK 0.0687 51 H19 2.7587 5.1785 -0.8516 H 1 UNK 0.0259 52 H20 1.8146 6.3828 -1.6951 H 1 UNK 0.0259 53 H21 1.5815 4.6870 -2.0456 H 1 UNK 0.0259 @BOND 1 1 19 1 2 2 21 1 3 3 22 1 4 4 25 1 5 5 26 1 6 6 27 1 7 7 28 1 8 8 23 2 9 9 24 2 10 10 30 1 11 11 29 2 12 12 15 1 13 12 23 am 14 13 16 1 15 13 24 am 16 14 20 1 17 14 29 am 18 15 25 1 19 15 26 1 20 16 27 1 21 16 28 1 22 17 19 ar 23 17 22 ar 24 17 23 1 25 18 19 ar 26 18 21 ar 27 18 24 1 28 20 21 ar 29 20 22 ar 30 29 30 1 31 30 31 1 32 4 32 1 33 5 33 1 34 6 34 1 35 7 35 1 36 10 36 1 37 12 37 1 38 13 38 1 39 14 39 1 40 15 40 1 41 16 41 1 42 25 42 1 43 25 43 1 44 26 44 1 45 26 45 1 46 27 46 1 47 27 47 1 48 28 48 1 49 28 49 1 50 30 50 1 51 31 51 1 52 31 52 1 53 31 53 1 @MOLECULE FDBD01591 52 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6283 -0.7560 1.9372 O.3 1 UNK -0.3816 2 O1 7.8103 0.4713 -1.2527 O.3 1 UNK -0.5068 3 N 0.2075 -0.4621 0.3817 N.4 1 UNK 0.2393 4 C -2.6080 0.3241 0.6050 C.3 1 UNK -0.0275 5 C1 -2.1762 -1.0423 0.0620 C.3 1 UNK -0.0092 6 C2 -1.5231 0.8780 1.5347 C.3 1 UNK -0.0092 7 C3 -0.7852 -0.9752 -0.5719 C.3 1 UNK -0.0313 8 C4 -0.1539 0.8820 0.8517 C.3 1 UNK -0.0313 9 C5 1.5398 -0.4524 -0.2221 C.3 1 UNK 0.0070 10 C6 -3.9509 0.2294 1.3240 C.3 1 UNK -0.0245 11 C7 2.5656 0.1000 0.7931 C.3 1 UNK 0.1223 12 C8 1.8658 -1.8785 -0.6697 C.3 1 UNK -0.0188 13 C9 -5.0990 0.1915 0.3528 C.ar 1 UNK -0.0471 14 C10 3.9728 0.1996 0.2445 C.ar 1 UNK -0.0136 15 C11 -5.6887 1.3801 -0.0566 C.ar 1 UNK -0.0586 16 C12 -5.5542 -1.0313 -0.1222 C.ar 1 UNK -0.0586 17 C13 4.3949 1.3910 -0.3182 C.ar 1 UNK -0.0525 18 C14 4.8054 -0.9033 0.3180 C.ar 1 UNK -0.0525 19 C15 -6.7533 1.3453 -0.9573 C.ar 1 UNK -0.0615 20 C16 -6.6187 -1.0661 -1.0229 C.ar 1 UNK -0.0615 21 C17 5.6916 1.4827 -0.8241 C.ar 1 UNK -0.0198 22 C18 6.1021 -0.8117 -0.1878 C.ar 1 UNK -0.0198 23 C19 -7.2182 0.1223 -1.4404 C.ar 1 UNK -0.0617 24 C20 6.5453 0.3814 -0.7588 C.ar 1 UNK 0.1169 25 H 1.7424 -0.8474 2.3216 H 1 UNK 0.2105 26 H1 8.1077 1.2729 -1.6362 H 1 UNK 0.2921 27 H2 0.2194 -1.0850 1.1893 H 1 UNK 0.2037 28 H3 -2.7329 0.9972 -0.2173 H 1 UNK 0.0308 29 H4 -2.8808 -1.3620 -0.6770 H 1 UNK 0.0320 30 H5 -2.1423 -1.7341 0.8776 H 1 UNK 0.0320 31 H6 -1.4726 0.2689 2.4130 H 1 UNK 0.0320 32 H7 -1.7774 1.8863 1.7870 H 1 UNK 0.0320 33 H8 -0.4955 -1.9571 -0.8832 H 1 UNK 0.0814 34 H9 -0.8258 -0.3111 -1.4099 H 1 UNK 0.0814 35 H10 -0.1828 1.5485 0.0152 H 1 UNK 0.0814 36 H11 0.5792 1.2016 1.5626 H 1 UNK 0.0814 37 H12 1.5772 0.1882 -1.0784 H 1 UNK 0.0877 38 H13 -4.0639 1.0811 1.9618 H 1 UNK 0.0316 39 H14 -3.9630 -0.6778 1.8912 H 1 UNK 0.0316 40 H15 2.2231 1.0842 1.0358 H 1 UNK 0.0701 41 H16 1.8330 -2.5339 0.1755 H 1 UNK 0.0285 42 H17 2.8446 -1.9019 -1.1013 H 1 UNK 0.0285 43 H18 1.1479 -2.1972 -1.3963 H 1 UNK 0.0285 44 H19 -5.3417 2.2830 0.3030 H 1 UNK 0.0620 45 H20 -5.1080 -1.9083 0.1890 H 1 UNK 0.0620 46 H21 3.7582 2.2019 -0.3631 H 1 UNK 0.0622 47 H22 4.4710 -1.7828 0.7419 H 1 UNK 0.0622 48 H23 -7.1969 2.2244 -1.2662 H 1 UNK 0.0618 49 H24 -6.9628 -1.9710 -1.3804 H 1 UNK 0.0618 50 H25 6.0194 2.3653 -1.2467 H 1 UNK 0.0654 51 H26 6.7336 -1.6265 -0.1396 H 1 UNK 0.0654 52 H27 -8.0058 0.0965 -2.1068 H 1 UNK 0.0618 @BOND 1 1 11 1 2 2 24 1 3 3 7 1 4 3 8 1 5 3 9 1 6 4 5 1 7 4 6 1 8 4 10 1 9 5 7 1 10 6 8 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 13 15 ar 16 13 16 ar 17 14 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 23 ar 25 21 24 ar 26 22 24 ar 27 1 25 1 28 2 26 1 29 3 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 10 38 1 41 10 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 12 43 1 46 15 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 23 52 1 @MOLECULE FDBD01592 64 65 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.9580 -1.7951 -1.7050 O.3 1 UNK -0.3819 2 O1 -6.9484 1.7264 -1.7691 O.3 1 UNK -0.3819 3 O2 10.2820 2.0640 -0.6837 O.3 1 UNK -0.5033 4 O3 -10.2715 -2.0936 -0.6080 O.3 1 UNK -0.5033 5 O4 11.5356 0.9758 1.5460 O.3 1 UNK -0.5033 6 O5 -11.5402 -0.9165 1.5672 O.3 1 UNK -0.5033 7 N 4.2854 -0.9127 -0.4584 N.4 1 UNK 0.2291 8 N1 -4.2813 0.9021 -0.4713 N.4 1 UNK 0.2291 9 C 0.6627 0.3268 -0.4985 C.3 1 UNK -0.0481 10 C1 -0.6947 -0.3793 -0.4669 C.3 1 UNK -0.0481 11 C2 1.8513 -0.6397 -0.5056 C.3 1 UNK -0.0126 12 C3 -1.8455 0.6302 -0.4926 C.3 1 UNK -0.0126 13 C4 3.2051 0.0681 -0.4589 C.3 1 UNK -0.0336 14 C5 -3.1994 -0.0743 -0.4248 C.3 1 UNK -0.0336 15 C6 5.5831 -0.2543 -0.4245 C.3 1 UNK -0.0028 16 C7 -5.5785 0.2429 -0.4176 C.3 1 UNK -0.0028 17 C8 6.7176 -1.2859 -0.3939 C.3 1 UNK 0.1198 18 C9 -6.7148 1.2726 -0.4364 C.3 1 UNK 0.1198 19 C10 8.0044 -0.6795 0.1214 C.ar 1 UNK -0.0104 20 C11 -8.0036 0.6855 0.0959 C.ar 1 UNK -0.0104 21 C12 8.5616 0.4255 -0.5221 C.ar 1 UNK -0.0107 22 C13 -8.5550 -0.4464 -0.5046 C.ar 1 UNK -0.0107 23 C14 8.6335 -1.2255 1.2402 C.ar 1 UNK -0.0523 24 C15 -8.6403 1.2761 1.1874 C.ar 1 UNK -0.0523 25 C16 9.7478 0.9848 -0.0467 C.ar 1 UNK 0.1586 26 C17 -9.7430 -0.9879 -0.0133 C.ar 1 UNK 0.1586 27 C18 9.8198 -0.6664 1.7154 C.ar 1 UNK -0.0162 28 C19 -9.8285 0.7347 1.6784 C.ar 1 UNK -0.0162 29 C20 10.3769 0.4388 1.0720 C.ar 1 UNK 0.1582 30 C21 -10.3798 -0.3973 1.0781 C.ar 1 UNK 0.1582 31 H 6.1429 -2.1889 -2.0534 H 1 UNK 0.2105 32 H1 -6.1320 2.1071 -2.1288 H 1 UNK 0.2105 33 H2 9.8529 2.4246 -1.4346 H 1 UNK 0.2923 34 H3 -9.8373 -2.4842 -1.3407 H 1 UNK 0.2923 35 H4 11.9166 1.7182 1.1198 H 1 UNK 0.2923 36 H5 -11.9174 -1.6767 1.1700 H 1 UNK 0.2923 37 H6 4.2210 -1.4811 -1.3029 H 1 UNK 0.2014 38 H7 4.1945 -1.4979 0.3721 H 1 UNK 0.2014 39 H8 -4.2131 1.4351 -1.3383 H 1 UNK 0.2014 40 H9 -4.1966 1.5211 0.3349 H 1 UNK 0.2014 41 H10 0.7396 0.9527 0.3659 H 1 UNK 0.0267 42 H11 0.7060 0.8874 -1.4089 H 1 UNK 0.0267 43 H12 -0.7632 -0.9638 0.4267 H 1 UNK 0.0267 44 H13 -0.7721 -1.0030 -1.3329 H 1 UNK 0.0267 45 H14 1.8059 -1.2276 -1.3985 H 1 UNK 0.0317 46 H15 1.7769 -1.2407 0.3765 H 1 UNK 0.0317 47 H16 -1.7921 1.1975 -1.3983 H 1 UNK 0.0317 48 H17 -1.7536 1.2708 0.3595 H 1 UNK 0.0317 49 H18 3.3028 0.7014 -1.3158 H 1 UNK 0.0814 50 H19 3.2633 0.6528 0.4353 H 1 UNK 0.0814 51 H20 -3.2914 -0.7427 -1.2552 H 1 UNK 0.0814 52 H21 -3.2622 -0.6196 0.4937 H 1 UNK 0.0814 53 H22 5.6426 0.3584 0.4507 H 1 UNK 0.0843 54 H23 5.6872 0.3433 -1.3059 H 1 UNK 0.0843 55 H24 -5.6421 -0.3331 0.4819 H 1 UNK 0.0843 56 H25 -5.6764 -0.3910 -1.2740 H 1 UNK 0.0843 57 H26 6.4109 -2.0728 0.2630 H 1 UNK 0.0698 58 H27 -6.4133 2.0867 0.1891 H 1 UNK 0.0698 59 H28 8.0962 0.8293 -1.3500 H 1 UNK 0.0659 60 H29 -8.0840 -0.8832 -1.3123 H 1 UNK 0.0659 61 H30 8.2213 -2.0431 1.7164 H 1 UNK 0.0622 62 H31 -8.2324 2.1135 1.6317 H 1 UNK 0.0622 63 H32 10.2854 -1.0705 2.5431 H 1 UNK 0.0655 64 H33 -10.2997 1.1717 2.4859 H 1 UNK 0.0655 @BOND 1 1 17 1 2 2 18 1 3 3 25 1 4 4 26 1 5 5 29 1 6 6 30 1 7 7 13 1 8 7 15 1 9 8 14 1 10 8 16 1 11 9 10 1 12 9 11 1 13 10 12 1 14 11 13 1 15 12 14 1 16 15 17 1 17 16 18 1 18 17 19 1 19 18 20 1 20 19 21 ar 21 19 23 ar 22 20 22 ar 23 20 24 ar 24 21 25 ar 25 22 26 ar 26 23 27 ar 27 24 28 ar 28 25 29 ar 29 26 30 ar 30 27 29 ar 31 28 30 ar 32 1 31 1 33 2 32 1 34 3 33 1 35 4 34 1 36 5 35 1 37 6 36 1 38 7 37 1 39 7 38 1 40 8 39 1 41 8 40 1 42 9 41 1 43 9 42 1 44 10 43 1 45 10 44 1 46 11 45 1 47 11 46 1 48 12 47 1 49 12 48 1 50 13 49 1 51 13 50 1 52 14 51 1 53 14 52 1 54 15 53 1 55 15 54 1 56 16 55 1 57 16 56 1 58 17 57 1 59 18 58 1 60 21 59 1 61 22 60 1 62 23 61 1 63 24 62 1 64 27 63 1 65 28 64 1 @MOLECULE FDBD01593 72 72 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1064 -1.1206 0.2665 N.4 1 UNK 0.2728 2 N1 1.3186 -0.9096 0.1091 N.4 1 UNK 0.2728 3 N2 0.2306 -3.9408 -1.8093 N.4 1 UNK 0.2303 4 C 0.1415 -2.5557 -1.3276 C.3 1 UNK 0.0650 5 C1 -1.0747 -2.4423 -0.3814 C.3 1 UNK 0.0249 6 C2 1.4316 -2.2242 -0.5445 C.3 1 UNK 0.0249 7 C3 0.1473 -0.8793 1.0036 C.3 1 UNK -0.0123 8 C4 -2.2597 -1.0139 1.1595 C.3 1 UNK -0.0236 9 C5 2.5413 -0.5966 0.8479 C.3 1 UNK -0.0236 10 C6 -2.6136 0.4413 1.5339 C.3 1 UNK -0.0008 11 C7 3.6997 -0.1222 -0.0553 C.3 1 UNK -0.0008 12 C8 -0.0185 -1.6304 -2.5498 C.3 1 UNK -0.0088 13 C9 -2.8983 1.3426 0.3077 C.3 1 UNK -0.0454 14 C10 3.3484 1.1213 -0.9081 C.3 1 UNK -0.0454 15 C11 -3.8105 0.5415 2.5098 C.3 1 UNK -0.0482 16 C12 5.0003 0.1691 0.7312 C.3 1 UNK -0.0482 17 C13 -4.1126 0.9608 -0.5470 C.3 1 UNK -0.0529 18 C14 3.0393 2.4085 -0.1346 C.3 1 UNK -0.0529 19 C15 -3.6553 -0.3038 3.7664 C.3 1 UNK -0.0648 20 C16 5.4584 -0.9824 1.6155 C.3 1 UNK -0.0648 21 C17 -4.2833 1.8357 -1.7891 C.3 1 UNK -0.0559 22 C18 2.6137 3.5714 -1.0313 C.3 1 UNK -0.0559 23 C19 -5.5544 1.4816 -2.5458 C.3 1 UNK -0.0653 24 C20 2.4165 4.8476 -0.2273 C.3 1 UNK -0.0653 25 H -1.1964 -0.4073 -0.4570 H 1 UNK 0.2093 26 H1 1.1910 -0.1994 -0.6118 H 1 UNK 0.2093 27 H2 0.3371 -4.5710 -1.0144 H 1 UNK 0.2004 28 H3 1.0362 -4.0345 -2.4278 H 1 UNK 0.2004 29 H4 -0.6197 -4.1785 -2.3201 H 1 UNK 0.2004 30 H5 -1.9733 -2.5787 -0.9460 H 1 UNK 0.0877 31 H6 -0.9945 -3.1951 0.3748 H 1 UNK 0.0877 32 H7 1.5930 -2.9747 0.2009 H 1 UNK 0.0877 33 H8 2.2535 -2.1992 -1.2291 H 1 UNK 0.0877 34 H9 0.2617 -1.6365 1.7509 H 1 UNK 0.1434 35 H10 0.0917 0.0922 1.4485 H 1 UNK 0.1434 36 H11 -2.0433 -1.5522 2.0585 H 1 UNK 0.0819 37 H12 -3.1014 -1.4191 0.6377 H 1 UNK 0.0819 38 H13 2.8565 -1.4759 1.3698 H 1 UNK 0.0819 39 H14 2.3103 0.2085 1.5138 H 1 UNK 0.0819 40 H15 -1.7319 0.7995 2.0231 H 1 UNK 0.0352 41 H16 3.8655 -0.9504 -0.7121 H 1 UNK 0.0352 42 H17 -0.9179 -1.8818 -3.0721 H 1 UNK 0.0291 43 H18 0.8198 -1.7542 -3.2031 H 1 UNK 0.0291 44 H19 -0.0685 -0.6129 -2.2227 H 1 UNK 0.0291 45 H20 -2.0344 1.3176 -0.3232 H 1 UNK 0.0270 46 H21 -3.1235 2.3086 0.7090 H 1 UNK 0.0270 47 H22 2.4885 0.8804 -1.4975 H 1 UNK 0.0270 48 H23 4.2283 1.3347 -1.4784 H 1 UNK 0.0270 49 H24 -4.6923 0.2212 1.9952 H 1 UNK 0.0267 50 H25 -3.8674 1.5617 2.8273 H 1 UNK 0.0267 51 H26 4.8341 1.0248 1.3518 H 1 UNK 0.0267 52 H27 5.7714 0.3299 0.0070 H 1 UNK 0.0267 53 H28 -4.9925 1.0518 0.0549 H 1 UNK 0.0265 54 H29 -3.9555 -0.0415 -0.8871 H 1 UNK 0.0265 55 H30 3.9172 2.6994 0.4035 H 1 UNK 0.0265 56 H31 2.2169 2.1951 0.5158 H 1 UNK 0.0265 57 H32 -3.5941 -1.3372 3.4958 H 1 UNK 0.0230 58 H33 -4.5002 -0.1518 4.4051 H 1 UNK 0.0230 59 H34 -2.7625 -0.0165 4.2815 H 1 UNK 0.0230 60 H35 4.7141 -1.1794 2.3586 H 1 UNK 0.0230 61 H36 6.3791 -0.7205 2.0936 H 1 UNK 0.0230 62 H37 5.6039 -1.8566 1.0159 H 1 UNK 0.0230 63 H38 -3.4422 1.6920 -2.4346 H 1 UNK 0.0263 64 H39 -4.3508 2.8566 -1.4757 H 1 UNK 0.0263 65 H40 1.6935 3.3191 -1.5156 H 1 UNK 0.0263 66 H41 3.3866 3.7425 -1.7512 H 1 UNK 0.0263 67 H42 -5.5055 0.4624 -2.8679 H 1 UNK 0.0230 68 H43 -5.6518 2.1208 -3.3983 H 1 UNK 0.0230 69 H44 -6.4001 1.6125 -1.9035 H 1 UNK 0.0230 70 H45 1.6458 4.6959 0.4993 H 1 UNK 0.0230 71 H46 2.1351 5.6435 -0.8848 H 1 UNK 0.0230 72 H47 3.3298 5.1011 0.2691 H 1 UNK 0.0230 @BOND 1 1 5 1 2 1 7 1 3 1 8 1 4 2 6 1 5 2 7 1 6 2 9 1 7 3 4 1 8 4 5 1 9 4 6 1 10 4 12 1 11 8 10 1 12 9 11 1 13 10 13 1 14 10 15 1 15 11 14 1 16 11 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 21 23 1 24 22 24 1 25 1 25 1 26 2 26 1 27 3 27 1 28 3 28 1 29 3 29 1 30 5 30 1 31 5 31 1 32 6 32 1 33 6 33 1 34 7 34 1 35 7 35 1 36 8 36 1 37 8 37 1 38 9 38 1 39 9 39 1 40 10 40 1 41 11 41 1 42 12 42 1 43 12 43 1 44 12 44 1 45 13 45 1 46 13 46 1 47 14 47 1 48 14 48 1 49 15 49 1 50 15 50 1 51 16 51 1 52 16 52 1 53 17 53 1 54 17 54 1 55 18 55 1 56 18 56 1 57 19 57 1 58 19 58 1 59 19 59 1 60 20 60 1 61 20 61 1 62 20 62 1 63 21 63 1 64 21 64 1 65 22 65 1 66 22 66 1 67 23 67 1 68 23 68 1 69 23 69 1 70 24 70 1 71 24 71 1 72 24 72 1 @MOLECULE FDBD01594 66 66 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1720 3.2140 -1.1462 O.3 1 UNK -0.3908 2 O1 -0.1977 4.4705 0.0358 O.2 1 UNK -0.2970 3 O2 5.0511 -1.8342 -0.6790 O.3 1 UNK -0.3872 4 O3 -6.0329 -0.1211 -1.3917 O.3 1 UNK -0.4649 5 O4 -4.9370 -1.8746 -0.3610 O.2 1 UNK -0.2456 6 C 2.2807 1.9708 -0.2842 C.3 1 UNK 0.0131 7 C1 0.7766 2.2551 -0.1533 C.3 1 UNK 0.0262 8 C2 2.7706 3.0351 -1.2752 C.3 1 UNK 0.0688 9 C3 2.0290 4.3066 -0.8691 C.3 1 UNK 0.0327 10 C4 0.1845 1.7744 1.1600 C.3 1 UNK -0.0429 11 C5 0.7506 3.7644 -0.2839 C.2 1 UNK 0.1395 12 C6 3.1801 -2.8093 0.5743 C.3 1 UNK -0.0053 13 C7 2.5648 0.5756 -0.7405 C.2 1 UNK -0.0793 14 C8 3.6443 -1.7169 -0.4474 C.3 1 UNK 0.0785 15 C9 -1.3427 1.6622 1.1411 C.3 1 UNK -0.0521 16 C10 3.3075 -0.2985 -0.0435 C.2 1 UNK -0.0590 17 C11 1.6330 -2.8412 0.7647 C.3 1 UNK -0.0452 18 C12 -1.9319 1.2089 2.4813 C.3 1 UNK -0.0496 19 C13 3.6217 -4.2148 0.0987 C.3 1 UNK -0.0572 20 C14 3.8594 -2.5597 1.9411 C.3 1 UNK -0.0572 21 C15 0.8137 -3.1270 -0.5003 C.3 1 UNK -0.0527 22 C16 -3.4613 1.1076 2.4592 C.3 1 UNK -0.0343 23 C17 -0.6826 -3.1874 -0.1833 C.3 1 UNK -0.0559 24 C18 -1.5022 -3.5068 -1.4234 C.3 1 UNK -0.0653 25 C19 -3.9688 0.0811 1.4868 C.2 1 UNK -0.0773 26 C20 -4.7777 0.3765 0.4605 C.2 1 UNK 0.0186 27 C21 -5.2346 -0.6942 -0.4511 C.2 1 UNK 0.3314 28 C22 -6.5704 -1.0169 -2.3704 C.3 1 UNK 0.0820 29 H 4.6275 2.3985 -1.4076 H 1 UNK 0.2098 30 H1 5.2614 -2.7452 -0.9375 H 1 UNK 0.2102 31 H2 2.7902 2.0299 0.6548 H 1 UNK 0.0375 32 H3 0.1800 1.7393 -0.8765 H 1 UNK 0.0384 33 H4 2.5848 2.7656 -2.2939 H 1 UNK 0.0603 34 H5 1.8330 4.9279 -1.7179 H 1 UNK 0.0367 35 H6 2.5804 4.9245 -0.1916 H 1 UNK 0.0367 36 H7 0.4632 2.4642 1.9290 H 1 UNK 0.0272 37 H8 0.5686 0.7912 1.3354 H 1 UNK 0.0272 38 H9 2.1676 0.2674 -1.6418 H 1 UNK 0.0574 39 H10 3.0937 -1.9044 -1.3455 H 1 UNK 0.0643 40 H11 -1.6223 0.9535 0.3897 H 1 UNK 0.0266 41 H12 -1.7305 2.6384 0.9374 H 1 UNK 0.0266 42 H13 3.6868 0.0299 0.8583 H 1 UNK 0.0595 43 H14 1.3288 -1.8886 1.1454 H 1 UNK 0.0271 44 H15 1.4374 -3.6563 1.4297 H 1 UNK 0.0271 45 H16 -1.6477 1.9136 3.2346 H 1 UNK 0.0268 46 H17 -1.5491 0.2307 2.6849 H 1 UNK 0.0268 47 H18 3.1719 -4.4285 -0.8484 H 1 UNK 0.0236 48 H19 3.3114 -4.9473 0.8143 H 1 UNK 0.0236 49 H20 4.6870 -4.2401 0.0015 H 1 UNK 0.0236 50 H21 3.5795 -1.5941 2.3075 H 1 UNK 0.0236 51 H22 4.9221 -2.6025 1.8243 H 1 UNK 0.0236 52 H23 3.5466 -3.3098 2.6371 H 1 UNK 0.0236 53 H24 1.1221 -4.0651 -0.9123 H 1 UNK 0.0265 54 H25 0.9819 -2.3361 -1.2011 H 1 UNK 0.0265 55 H26 -3.8621 2.0618 2.1875 H 1 UNK 0.0307 56 H27 -3.7757 0.8051 3.4362 H 1 UNK 0.0307 57 H28 -0.9943 -2.2403 0.2051 H 1 UNK 0.0263 58 H29 -0.8427 -3.9647 0.5344 H 1 UNK 0.0263 59 H30 -1.3557 -2.7399 -2.1550 H 1 UNK 0.0230 60 H31 -2.5387 -3.5576 -1.1626 H 1 UNK 0.0230 61 H32 -1.1890 -4.4477 -1.8254 H 1 UNK 0.0230 62 H33 -3.6798 -0.9012 1.6159 H 1 UNK 0.0574 63 H34 -5.0817 1.3506 0.3063 H 1 UNK 0.0686 64 H35 -7.1797 -0.4693 -3.0587 H 1 UNK 0.0661 65 H36 -7.1638 -1.7625 -1.8837 H 1 UNK 0.0661 66 H37 -5.7694 -1.4885 -2.9003 H 1 UNK 0.0661 @BOND 1 1 8 1 2 2 11 2 3 3 14 1 4 4 27 1 5 4 28 1 6 5 27 2 7 6 7 1 8 6 8 1 9 6 13 1 10 7 10 1 11 7 11 1 12 8 9 1 13 9 11 1 14 10 15 1 15 12 14 1 16 12 17 1 17 12 19 1 18 12 20 1 19 13 16 2 20 14 16 1 21 15 18 1 22 17 21 1 23 18 22 1 24 21 23 1 25 22 25 1 26 23 24 1 27 25 26 2 28 26 27 1 29 1 29 1 30 3 30 1 31 6 31 1 32 7 32 1 33 8 33 1 34 9 34 1 35 9 35 1 36 10 36 1 37 10 37 1 38 13 38 1 39 14 39 1 40 15 40 1 41 15 41 1 42 16 42 1 43 17 43 1 44 17 44 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 50 20 50 1 51 20 51 1 52 20 52 1 53 21 53 1 54 21 54 1 55 22 55 1 56 22 56 1 57 23 57 1 58 23 58 1 59 24 59 1 60 24 60 1 61 24 61 1 62 25 62 1 63 26 63 1 64 28 64 1 65 28 65 1 66 28 66 1 @MOLECULE FDBD01595 102 102 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0898 1.3119 0.5977 O.3 1 UNK -0.4503 2 O1 2.0777 1.5801 0.5466 O.3 1 UNK -0.4503 3 O2 0.1654 -2.5269 -0.8047 O.3 1 UNK -0.4503 4 O3 -1.1533 1.5715 -1.1055 O.2 1 UNK -0.2715 5 O4 -2.3962 -0.9739 -1.9114 O.2 1 UNK -0.2715 6 O5 3.8987 -0.8416 -0.6037 O.2 1 UNK -0.2715 7 O6 -1.8914 -0.0443 2.0272 O.2 1 UNK -0.2487 8 O7 3.0713 1.8556 -1.5119 O.2 1 UNK -0.2487 9 O8 0.9884 -4.6655 -0.9643 O.2 1 UNK -0.2487 10 N 0.0489 3.1769 0.0464 N.am 1 UNK -0.2878 11 N1 -2.6539 -2.0283 0.1400 N.am 1 UNK -0.2878 12 N2 2.1678 -1.6278 0.7370 N.am 1 UNK -0.2878 13 C 1.1074 3.1528 -0.9864 C.3 1 UNK 0.1250 14 C1 -3.6075 -0.9899 0.5835 C.3 1 UNK 0.1250 15 C2 2.2871 -3.0078 0.2217 C.3 1 UNK 0.1250 16 C3 1.7527 4.5153 -1.2377 C.3 1 UNK -0.0177 17 C4 -4.6664 -1.4388 1.5831 C.3 1 UNK -0.0177 18 C5 2.6404 -3.9900 1.3396 C.3 1 UNK -0.0177 19 C6 -2.2180 2.4337 0.8563 C.3 1 UNK 0.1808 20 C7 3.0793 0.6838 1.0592 C.3 1 UNK 0.1808 21 C8 -1.0118 -2.8906 -1.5514 C.3 1 UNK 0.1808 22 C9 -3.0413 3.6930 0.6267 C.3 1 UNK -0.0008 23 C10 4.4584 1.3423 1.1100 C.3 1 UNK -0.0008 24 C11 -0.6952 -2.7954 -3.0414 C.3 1 UNK -0.0008 25 C12 -1.0661 2.3503 -0.1490 C.2 1 UNK 0.2571 26 C13 -2.0785 -1.8815 -1.1353 C.2 1 UNK 0.2571 27 C14 3.0889 -0.6561 0.3093 C.2 1 UNK 0.2571 28 C15 -2.7597 0.1215 1.1807 C.2 1 UNK 0.3288 29 C16 2.1904 2.1151 -0.6990 C.2 1 UNK 0.3288 30 C17 1.0794 -3.5079 -0.5671 C.2 1 UNK 0.3288 31 C18 2.7274 4.4429 -2.4124 C.3 1 UNK -0.0605 32 C19 -5.5007 -2.5794 1.0048 C.3 1 UNK -0.0605 33 C20 0.6860 5.5794 -1.4934 C.3 1 UNK -0.0605 34 C21 -5.5606 -0.2665 1.9799 C.3 1 UNK -0.0605 35 C22 3.8255 -3.4729 2.1499 C.3 1 UNK -0.0605 36 C23 2.9426 -5.3696 0.7619 C.3 1 UNK -0.0605 37 C24 0.2554 4.0330 1.2179 C.3 1 UNK 0.0041 38 C25 -2.3461 -3.1181 1.0714 C.3 1 UNK 0.0041 39 C26 1.2006 -1.3872 1.8088 C.3 1 UNK 0.0041 40 C27 -3.6051 3.7176 -0.7933 C.3 1 UNK -0.0588 41 C28 -4.1699 3.7945 1.6519 C.3 1 UNK -0.0588 42 C29 4.3858 2.6847 1.8341 C.3 1 UNK -0.0588 43 C30 -0.1463 -1.4125 -3.3886 C.3 1 UNK -0.0588 44 C31 5.4690 0.4201 1.7881 C.3 1 UNK -0.0588 45 C32 -1.9366 -3.1037 -3.8768 C.3 1 UNK -0.0588 46 H 0.5925 2.8701 -1.8807 H 1 UNK 0.0619 47 H1 -4.1839 -0.6881 -0.2660 H 1 UNK 0.0619 48 H2 3.0902 -2.9627 -0.4839 H 1 UNK 0.0619 49 H3 2.3008 4.7909 -0.3610 H 1 UNK 0.0319 50 H4 -4.1709 -1.7963 2.4615 H 1 UNK 0.0319 51 H5 1.7986 -4.0771 1.9944 H 1 UNK 0.0319 52 H6 -1.8226 2.4376 1.8505 H 1 UNK 0.0835 53 H7 2.8151 0.4579 2.0712 H 1 UNK 0.0835 54 H8 -1.3451 -3.8895 -1.3617 H 1 UNK 0.0835 55 H9 -2.3978 4.5391 0.7488 H 1 UNK 0.0336 56 H10 4.7846 1.5186 0.1063 H 1 UNK 0.0336 57 H11 0.0549 -3.5231 -3.2709 H 1 UNK 0.0336 58 H12 2.1966 4.1681 -3.2999 H 1 UNK 0.0233 59 H13 3.4806 3.7114 -2.2063 H 1 UNK 0.0233 60 H14 3.1875 5.3986 -2.5535 H 1 UNK 0.0233 61 H15 -6.0052 -2.2412 0.1239 H 1 UNK 0.0233 62 H16 -6.2216 -2.8968 1.7290 H 1 UNK 0.0233 63 H17 -4.8600 -3.3995 0.7562 H 1 UNK 0.0233 64 H18 0.1265 5.3206 -2.3680 H 1 UNK 0.0233 65 H19 1.1572 6.5289 -1.6394 H 1 UNK 0.0233 66 H20 0.0275 5.6337 -0.6518 H 1 UNK 0.0233 67 H21 -6.0660 0.1059 1.1134 H 1 UNK 0.0233 68 H22 -4.9613 0.5113 2.4050 H 1 UNK 0.0233 69 H23 -6.2812 -0.5951 2.6994 H 1 UNK 0.0233 70 H24 4.6795 -3.3785 1.5122 H 1 UNK 0.0233 71 H25 4.0446 -4.1605 2.9400 H 1 UNK 0.0233 72 H26 3.5834 -2.5172 2.5657 H 1 UNK 0.0233 73 H27 3.7831 -5.3040 0.1029 H 1 UNK 0.0233 74 H28 2.0909 -5.7235 0.2195 H 1 UNK 0.0233 75 H29 3.1658 -6.0486 1.5581 H 1 UNK 0.0233 76 H30 1.1826 4.5575 1.1174 H 1 UNK 0.0429 77 H31 0.2811 3.4291 2.1008 H 1 UNK 0.0429 78 H32 -0.5468 4.7374 1.2908 H 1 UNK 0.0429 79 H33 -2.9184 -2.9942 1.9670 H 1 UNK 0.0429 80 H34 -1.3030 -3.1001 1.3093 H 1 UNK 0.0429 81 H35 -2.5923 -4.0553 0.6176 H 1 UNK 0.0429 82 H36 0.6083 -2.2657 1.9586 H 1 UNK 0.0429 83 H37 0.5648 -0.5701 1.5386 H 1 UNK 0.0429 84 H38 1.7216 -1.1499 2.7128 H 1 UNK 0.0429 85 H39 -4.2524 2.8774 -0.9347 H 1 UNK 0.0234 86 H40 -2.8007 3.6705 -1.4973 H 1 UNK 0.0234 87 H41 -4.1570 4.6221 -0.9423 H 1 UNK 0.0234 88 H42 -4.8253 2.9554 1.5451 H 1 UNK 0.0234 89 H43 -4.7187 4.6986 1.4898 H 1 UNK 0.0234 90 H44 -3.7560 3.8005 2.6386 H 1 UNK 0.0234 91 H45 4.0608 2.5294 2.8416 H 1 UNK 0.0234 92 H46 3.6920 3.3247 1.3302 H 1 UNK 0.0234 93 H47 5.3538 3.1407 1.8379 H 1 UNK 0.0234 94 H48 -0.8836 -0.6698 -3.1656 H 1 UNK 0.0234 95 H49 0.0935 -1.3753 -4.4307 H 1 UNK 0.0234 96 H50 0.7355 -1.2239 -2.8127 H 1 UNK 0.0234 97 H51 5.1600 0.2313 2.7950 H 1 UNK 0.0234 98 H52 6.4316 0.8873 1.7920 H 1 UNK 0.0234 99 H53 5.5235 -0.5046 1.2525 H 1 UNK 0.0234 100 H54 -2.6994 -2.3852 -3.6606 H 1 UNK 0.0234 101 H55 -2.2924 -4.0843 -3.6385 H 1 UNK 0.0234 102 H56 -1.6874 -3.0576 -4.9164 H 1 UNK 0.0234 @BOND 1 1 19 1 2 1 28 1 3 2 20 1 4 2 29 1 5 3 21 1 6 3 30 1 7 4 25 2 8 5 26 2 9 6 27 2 10 7 28 2 11 8 29 2 12 9 30 2 13 10 13 1 14 10 25 am 15 10 37 1 16 11 14 1 17 11 26 am 18 11 38 1 19 12 15 1 20 12 27 am 21 12 39 1 22 13 16 1 23 13 29 1 24 14 17 1 25 14 28 1 26 15 18 1 27 15 30 1 28 16 31 1 29 16 33 1 30 17 32 1 31 17 34 1 32 18 35 1 33 18 36 1 34 19 22 1 35 19 25 1 36 20 23 1 37 20 27 1 38 21 24 1 39 21 26 1 40 22 40 1 41 22 41 1 42 23 42 1 43 23 44 1 44 24 43 1 45 24 45 1 46 13 46 1 47 14 47 1 48 15 48 1 49 16 49 1 50 17 50 1 51 18 51 1 52 19 52 1 53 20 53 1 54 21 54 1 55 22 55 1 56 23 56 1 57 24 57 1 58 31 58 1 59 31 59 1 60 31 60 1 61 32 61 1 62 32 62 1 63 32 63 1 64 33 64 1 65 33 65 1 66 33 66 1 67 34 67 1 68 34 68 1 69 34 69 1 70 35 70 1 71 35 71 1 72 35 72 1 73 36 73 1 74 36 74 1 75 36 75 1 76 37 76 1 77 37 77 1 78 37 78 1 79 38 79 1 80 38 80 1 81 38 81 1 82 39 82 1 83 39 83 1 84 39 84 1 85 40 85 1 86 40 86 1 87 40 87 1 88 41 88 1 89 41 89 1 90 41 90 1 91 42 91 1 92 42 92 1 93 42 93 1 94 43 94 1 95 43 95 1 96 43 96 1 97 44 97 1 98 44 98 1 99 44 99 1 100 45 100 1 101 45 101 1 102 45 102 1 @MOLECULE FDBD01596 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.4134 2.5051 -1.4821 S.3 1 UNK -0.0858 2 S1 -0.2266 3.4072 -0.6460 S.3 1 UNK -0.0597 3 O 3.0159 0.0874 -0.4675 O.3 1 UNK -0.3757 4 O1 -2.3903 3.0137 2.3635 O.3 1 UNK -0.3947 5 O2 -4.2485 -0.5567 1.0532 O.2 1 UNK -0.2790 6 N -2.6923 0.2546 -0.5023 N.am 1 UNK -0.2727 7 N1 0.8257 -2.5860 -0.4774 N.ar 1 UNK -0.2177 8 N2 -0.8575 -3.5941 0.9218 N.ar 1 UNK -0.2401 9 N3 0.2362 -0.8796 -2.0152 N.pl3 1 UNK -0.3428 10 C 3.6228 1.3819 -0.3170 C.3 1 UNK 0.0685 11 C1 4.6124 1.2546 0.8281 C.3 1 UNK -0.0237 12 C2 5.0861 -0.1670 0.6593 C.3 1 UNK -0.0271 13 C3 3.8141 -0.8730 0.2404 C.3 1 UNK 0.0481 14 C4 2.5514 2.4279 -0.0776 C.3 1 UNK 0.0305 15 C5 -1.0808 1.9653 -0.1045 C.2 1 UNK 0.0154 16 C6 -1.9685 1.3455 -0.9186 C.2 1 UNK 0.0207 17 C7 -0.7878 1.5142 1.3173 C.3 1 UNK 0.0038 18 C8 -2.5337 -0.9940 -1.2336 C.3 1 UNK 0.0490 19 C9 -1.4647 -1.8629 -0.6366 C.ar 1 UNK 0.0278 20 C10 -2.2831 1.7641 -2.3294 C.3 1 UNK -0.0254 21 C11 -1.0269 2.6126 2.3520 C.3 1 UNK 0.0487 22 C12 -0.1379 -1.8071 -1.0117 C.ar 1 UNK 0.1244 23 C13 -3.5514 0.3371 0.5848 C.2 1 UNK 0.2068 24 C14 -1.7694 -2.7843 0.3445 C.ar 1 UNK 0.0376 25 C15 0.4023 -3.4442 0.4701 C.ar 1 UNK 0.1280 26 C16 1.4390 -4.3222 1.0846 C.3 1 UNK -0.0046 27 H -2.5169 3.7101 3.0267 H 1 UNK 0.2094 28 H1 1.1757 -0.8178 -2.3028 H 1 UNK 0.1437 29 H2 -0.4434 -0.2969 -2.4249 H 1 UNK 0.1437 30 H3 4.1423 1.7025 -1.1958 H 1 UNK 0.0604 31 H4 4.1351 1.3977 1.7750 H 1 UNK 0.0291 32 H5 5.3976 1.9813 0.8090 H 1 UNK 0.0291 33 H6 5.4659 -0.5622 1.5782 H 1 UNK 0.0288 34 H7 5.8900 -0.2746 -0.0386 H 1 UNK 0.0288 35 H8 4.0457 -1.7002 -0.3975 H 1 UNK 0.0560 36 H9 3.2894 -1.2527 1.0921 H 1 UNK 0.0560 37 H10 2.0034 2.1744 0.8058 H 1 UNK 0.0410 38 H11 3.0206 3.3824 0.0396 H 1 UNK 0.0410 39 H12 0.2361 1.2089 1.3742 H 1 UNK 0.0341 40 H13 -1.4568 0.7102 1.5428 H 1 UNK 0.0341 41 H14 -2.2715 -0.7703 -2.2466 H 1 UNK 0.0519 42 H15 -3.4600 -1.5271 -1.1826 H 1 UNK 0.0519 43 H16 -3.0169 1.1037 -2.7421 H 1 UNK 0.0290 44 H17 -1.3925 1.7220 -2.9209 H 1 UNK 0.0290 45 H18 -2.6636 2.7642 -2.3283 H 1 UNK 0.0290 46 H19 -0.7625 2.2440 3.3211 H 1 UNK 0.0560 47 H20 -0.4248 3.4591 2.0957 H 1 UNK 0.0560 48 H21 -3.6103 1.2553 1.0523 H 1 UNK 0.1257 49 H22 -2.7510 -2.8582 0.6544 H 1 UNK 0.0834 50 H23 2.3916 -4.1102 0.6459 H 1 UNK 0.0308 51 H24 1.1866 -5.3474 0.9110 H 1 UNK 0.0308 52 H25 1.4827 -4.1391 2.1379 H 1 UNK 0.0308 @BOND 1 1 2 1 2 1 14 1 3 2 15 1 4 3 10 1 5 3 13 1 6 4 21 1 7 5 23 2 8 6 16 1 9 6 18 1 10 6 23 am 11 7 22 ar 12 7 25 ar 13 8 24 ar 14 8 25 ar 15 9 22 1 16 10 11 1 17 10 14 1 18 11 12 1 19 12 13 1 20 15 16 2 21 15 17 1 22 16 20 1 23 17 21 1 24 18 19 1 25 19 22 ar 26 19 24 ar 27 25 26 1 28 4 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 23 48 1 50 24 49 1 51 26 50 1 52 26 51 1 53 26 52 1 @MOLECULE FDBD01597 61 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.8895 -2.4445 0.9999 C.3 1 UNK -0.0201 2 C1 0.6222 -4.1273 -1.1452 C.3 1 UNK -0.0430 3 C2 -1.4933 -3.1470 -0.5348 C.3 1 UNK -0.0430 4 C3 -5.0507 -2.4689 -0.1884 C.3 1 UNK 0.0086 5 C4 -4.1688 -0.7378 -1.5982 C.3 1 UNK 0.0086 6 C5 4.4659 0.4833 -0.1261 C.ar 1 UNK -0.0599 7 C6 4.6097 1.8590 0.0602 C.ar 1 UNK -0.0606 8 C7 3.1956 -0.0537 -0.3446 C.ar 1 UNK -0.0393 9 C8 3.4889 2.6846 -0.0440 C.ar 1 UNK -0.0462 10 C9 -2.7070 1.9800 0.7730 C.ar 1 UNK -0.0342 11 C10 -1.5998 2.7680 0.4534 C.ar 1 UNK -0.0443 12 C11 -1.4540 0.0231 0.1230 C.ar 1 UNK -0.0129 13 C12 0.7707 -1.2200 -0.9172 C.3 1 UNK 0.0599 14 C13 0.5515 -2.1507 0.2950 C.3 1 UNK -0.0078 15 C14 -2.6429 0.6004 0.5724 C.ar 1 UNK 0.1073 16 C15 2.0557 0.7570 -0.3838 C.ar 1 UNK 0.0480 17 C16 -0.3199 0.7964 -0.1469 C.ar 1 UNK 0.0499 18 C17 2.2275 2.1445 -0.3090 C.ar 1 UNK 0.0341 19 C18 -0.4308 2.1885 -0.0475 C.ar 1 UNK 0.0342 20 N -0.1143 -3.4061 -0.0947 N.4 1 UNK 0.2340 21 N1 -3.9901 -1.4605 -0.3293 N.3 1 UNK -0.1827 22 N2 0.8357 0.1709 -0.4884 N.pl3 1 UNK -0.2929 23 O -5.2468 0.3799 0.8299 O.2 1 UNK -0.1529 24 O1 -3.7677 -1.1595 2.1470 O.2 1 UNK -0.1529 25 S 0.8760 3.2412 -0.5836 S.3 1 UNK -0.0857 26 S1 -4.0425 -0.4233 0.9284 S.O2 1 UNK 0.0604 27 C19 7.6073 1.7458 -1.1082 C.3 1 UNK 0.0815 28 O2 7.2666 -0.7522 -0.2046 O.3 1 UNK -0.2542 29 O3 7.2254 0.9684 1.4250 O.2 1 UNK -0.1477 30 O4 9.2763 0.3302 0.4303 O.2 1 UNK -0.1477 31 S2 7.8561 0.5116 0.2019 S.O2 1 UNK 0.0769 32 H 2.3577 -1.5225 1.2750 H 1 UNK 0.0285 33 H1 2.5308 -2.9861 0.3364 H 1 UNK 0.0285 34 H2 1.7093 -3.0289 1.8779 H 1 UNK 0.0285 35 H3 0.1004 -5.0282 -1.3923 H 1 UNK 0.0777 36 H4 1.6028 -4.3687 -0.7917 H 1 UNK 0.0777 37 H5 0.6988 -3.5094 -2.0154 H 1 UNK 0.0777 38 H6 -1.9583 -4.0697 -0.8129 H 1 UNK 0.0777 39 H7 -1.4809 -2.4861 -1.3762 H 1 UNK 0.0777 40 H8 -2.0441 -2.6967 0.2644 H 1 UNK 0.0777 41 H9 -5.0112 -3.1460 -1.0159 H 1 UNK 0.0408 42 H10 -6.0041 -1.9836 -0.1698 H 1 UNK 0.0408 43 H11 -4.9086 -3.0110 0.7231 H 1 UNK 0.0408 44 H12 -4.1319 -1.4315 -2.4120 H 1 UNK 0.0408 45 H13 -3.3878 -0.0150 -1.7100 H 1 UNK 0.0408 46 H14 -5.1166 -0.2413 -1.5954 H 1 UNK 0.0408 47 H15 5.2932 -0.1332 -0.1025 H 1 UNK 0.0618 48 H16 5.5357 2.2620 0.2729 H 1 UNK 0.0618 49 H17 3.0951 -1.0718 -0.4803 H 1 UNK 0.0636 50 H18 3.5929 3.7043 0.0759 H 1 UNK 0.0629 51 H19 -3.5632 2.4128 1.1533 H 1 UNK 0.0637 52 H20 -1.6450 3.7901 0.5886 H 1 UNK 0.0630 53 H21 -1.4107 -0.9989 -0.0134 H 1 UNK 0.0656 54 H22 -0.0413 -1.3391 -1.6038 H 1 UNK 0.0524 55 H23 1.6949 -1.4796 -1.3898 H 1 UNK 0.0524 56 H24 -0.0945 -1.6420 0.9797 H 1 UNK 0.0864 57 H25 -0.1304 -4.0014 0.7334 H 1 UNK 0.2031 58 H26 6.5593 1.8802 -1.2773 H 1 UNK 0.0489 59 H27 8.0736 1.4077 -2.0099 H 1 UNK 0.0489 60 H28 8.0425 2.6764 -0.8089 H 1 UNK 0.0489 61 H29 6.3164 -0.6314 -0.3575 H 1 UNK 0.2445 @BOND 1 6 7 ar 2 8 6 ar 3 9 7 ar 4 10 11 ar 5 14 1 1 6 13 14 1 7 15 10 ar 8 15 12 ar 9 16 8 ar 10 12 17 ar 11 18 9 ar 12 16 18 ar 13 11 19 ar 14 17 19 ar 15 20 2 1 16 20 3 1 17 14 20 1 18 21 4 1 19 21 5 1 20 22 13 1 21 22 16 1 22 17 22 1 23 25 18 1 24 19 25 1 25 26 15 1 26 26 21 1 27 26 23 2 28 26 24 2 29 31 27 1 30 31 28 1 31 31 29 2 32 31 30 2 33 1 32 1 34 1 33 1 35 1 34 1 36 2 35 1 37 2 36 1 38 2 37 1 39 3 38 1 40 3 39 1 41 3 40 1 42 4 41 1 43 4 42 1 44 4 43 1 45 5 44 1 46 5 45 1 47 5 46 1 48 6 47 1 49 7 48 1 50 8 49 1 51 9 50 1 52 10 51 1 53 11 52 1 54 12 53 1 55 13 54 1 56 13 55 1 57 14 56 1 58 20 57 1 59 27 58 1 60 27 59 1 61 27 60 1 62 28 61 1 @MOLECULE FDBD01598 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.7057 4.8656 -1.3888 Cl 1 UNK -0.0830 2 O -5.5456 -1.6688 1.1889 O.3 1 UNK -0.3767 3 O1 -0.9374 -1.7085 -0.5604 O.2 1 UNK -0.2697 4 O2 3.0212 0.0206 2.0137 O.2 1 UNK -0.2699 5 N -3.1316 -1.0773 -0.1390 N.am 1 UNK -0.2927 6 N1 -0.3151 0.6098 -1.5990 N.4 1 UNK 0.2430 7 N2 1.7690 0.5955 0.1092 N.am 1 UNK -0.2810 8 C -3.6209 -2.4534 -0.0537 C.3 1 UNK 0.0384 9 C1 -4.1763 -0.0572 -0.0002 C.3 1 UNK 0.0384 10 C2 -1.4093 0.6130 -0.6528 C.3 1 UNK 0.0462 11 C3 -4.4888 -2.6320 1.1837 C.3 1 UNK 0.0635 12 C4 -5.0262 -0.3371 1.2328 C.3 1 UNK 0.0635 13 C5 -1.7964 -0.8300 -0.4498 C.2 1 UNK 0.2609 14 C6 0.1867 1.9701 -1.8294 C.3 1 UNK -0.0025 15 C7 0.6185 2.6331 -0.5485 C.ar 1 UNK 0.0365 16 C8 -0.7227 0.0068 -2.8740 C.3 1 UNK -0.0423 17 C9 1.3893 1.9166 0.3613 C.ar 1 UNK 0.0433 18 C10 0.2494 3.9475 -0.2815 C.ar 1 UNK 0.0510 19 C11 1.7953 2.5211 1.5511 C.ar 1 UNK -0.0399 20 C12 0.6555 4.5518 0.9083 C.ar 1 UNK -0.0428 21 C13 1.4285 3.8387 1.8246 C.ar 1 UNK -0.0586 22 C14 2.5363 -0.2490 0.9201 C.2 1 UNK 0.2483 23 C15 2.7975 -1.6014 0.3613 C.ar 1 UNK 0.0370 24 C16 3.0198 -2.6486 1.2306 C.ar 1 UNK -0.0496 25 C17 2.8087 -1.7646 -1.0080 C.ar 1 UNK -0.0496 26 C18 3.2648 -3.9178 0.7064 C.ar 1 UNK -0.0610 27 C19 3.0536 -3.0339 -1.5321 C.ar 1 UNK -0.0610 28 C20 3.2816 -4.1105 -0.6749 C.ar 1 UNK -0.0617 29 H 0.4353 0.0482 -1.1965 H 1 UNK 0.2039 30 H1 1.4590 0.2119 -0.7428 H 1 UNK 0.1551 31 H2 -2.7868 -3.1214 0.0012 H 1 UNK 0.0487 32 H3 -4.2071 -2.6679 -0.9228 H 1 UNK 0.0487 33 H4 -4.8001 -0.0699 -0.8695 H 1 UNK 0.0487 34 H5 -3.7148 0.9024 0.1050 H 1 UNK 0.0487 35 H6 -2.2366 1.1670 -1.0447 H 1 UNK 0.0913 36 H7 -1.1243 1.0731 0.2702 H 1 UNK 0.0913 37 H8 -4.9079 -3.6165 1.1823 H 1 UNK 0.0575 38 H9 -3.8854 -2.4930 2.0564 H 1 UNK 0.0575 39 H10 -4.4238 -0.2224 2.1096 H 1 UNK 0.0575 40 H11 -5.8433 0.3534 1.2550 H 1 UNK 0.0575 41 H12 -0.5902 2.5544 -2.2766 H 1 UNK 0.0868 42 H13 1.0390 1.9048 -2.4730 H 1 UNK 0.0868 43 H14 -1.5104 0.5870 -3.3073 H 1 UNK 0.0778 44 H15 -1.0679 -0.9913 -2.7023 H 1 UNK 0.0778 45 H16 0.1131 -0.0148 -3.5417 H 1 UNK 0.0778 46 H17 2.3671 1.9934 2.2290 H 1 UNK 0.0636 47 H18 0.3840 5.5267 1.1107 H 1 UNK 0.0632 48 H19 1.7290 4.2859 2.7048 H 1 UNK 0.0619 49 H20 3.0052 -2.4959 2.2511 H 1 UNK 0.0625 50 H21 2.6389 -0.9618 -1.6339 H 1 UNK 0.0625 51 H22 3.4336 -4.7142 1.3406 H 1 UNK 0.0618 52 H23 3.0661 -3.1765 -2.5541 H 1 UNK 0.0618 53 H24 3.4627 -5.0495 -1.0627 H 1 UNK 0.0618 @BOND 1 1 18 1 2 2 11 1 3 2 12 1 4 3 13 2 5 4 22 2 6 5 8 1 7 5 9 1 8 5 13 am 9 6 10 1 10 6 14 1 11 6 16 1 12 7 17 1 13 7 22 am 14 8 11 1 15 9 12 1 16 10 13 1 17 14 15 1 18 15 17 ar 19 15 18 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 21 ar 24 22 23 1 25 23 24 ar 26 23 25 ar 27 24 26 ar 28 25 27 ar 29 26 28 ar 30 27 28 ar 31 6 29 1 32 7 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 12 40 1 43 14 41 1 44 14 42 1 45 16 43 1 46 16 44 1 47 16 45 1 48 19 46 1 49 20 47 1 50 21 48 1 51 24 49 1 52 25 50 1 53 26 51 1 54 27 52 1 55 28 53 1 @MOLECULE FDBD01599 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.3744 0.1628 -1.2894 F 1 UNK -0.2377 2 O 2.9616 -0.0891 -1.9300 O.3 1 UNK -0.3761 3 O1 -0.2864 2.0397 1.5762 O.3 1 UNK -0.3886 4 O2 5.2716 -0.1389 0.4362 O.2 1 UNK -0.2915 5 O3 5.6610 2.3916 -0.5861 O.3 1 UNK -0.3874 6 O4 -6.2476 0.1816 -1.5597 O.2 1 UNK -0.2879 7 C 1.8005 0.1488 0.2259 C.3 1 UNK 0.0135 8 C1 0.8845 -1.0610 -0.0879 C.3 1 UNK -0.0226 9 C2 -0.4976 -0.9730 0.5792 C.3 1 UNK 0.0006 10 C3 -1.2283 0.3210 0.0803 C.3 1 UNK 0.1526 11 C4 1.0939 1.4072 -0.3193 C.3 1 UNK -0.0148 12 C5 3.0934 -0.2942 -0.5286 C.3 1 UNK 0.1522 13 C6 -0.3395 1.5926 0.2307 C.3 1 UNK 0.0910 14 C7 -2.6966 0.4296 0.6532 C.3 1 UNK 0.0443 15 C8 1.7692 -2.2714 0.2154 C.3 1 UNK -0.0251 16 C9 -1.3244 -2.2338 0.2659 C.3 1 UNK -0.0432 17 C10 3.1314 -1.7886 -0.2447 C.2 1 UNK -0.0374 18 C11 2.0981 0.3104 1.7451 C.3 1 UNK -0.0559 19 C12 -2.7437 -2.1437 0.8140 C.3 1 UNK -0.0301 20 C13 -3.4153 -0.8852 0.3269 C.2 1 UNK -0.0532 21 C14 -2.7627 0.6418 2.1830 C.3 1 UNK -0.0493 22 C15 4.3303 0.4460 -0.0974 C.2 1 UNK 0.1943 23 C16 -3.4164 1.6178 0.0310 C.2 1 UNK -0.0674 24 C17 -4.5509 -0.9582 -0.3850 C.2 1 UNK -0.0148 25 C18 4.1917 -2.5960 -0.3730 C.2 1 UNK -0.0963 26 C19 -4.5462 1.5513 -0.6800 C.2 1 UNK -0.0180 27 C20 4.3439 1.9375 -0.3573 C.3 1 UNK 0.1055 28 C21 -5.2011 0.2535 -0.9243 C.2 1 UNK 0.1787 29 H 2.1721 -0.5518 -2.2517 H 1 UNK 0.2112 30 H1 -1.1882 2.1539 1.9148 H 1 UNK 0.2099 31 H2 5.6495 3.3475 -0.7504 H 1 UNK 0.2100 32 H3 0.5552 -1.1178 -1.1044 H 1 UNK 0.0314 33 H4 -0.3821 -0.9169 1.6415 H 1 UNK 0.0336 34 H5 1.0412 1.3317 -1.3853 H 1 UNK 0.0298 35 H6 1.6663 2.2537 -0.0020 H 1 UNK 0.0298 36 H7 -0.8150 2.3413 -0.3679 H 1 UNK 0.0626 37 H8 1.4543 -3.1316 -0.3376 H 1 UNK 0.0314 38 H9 1.7436 -2.5789 1.2399 H 1 UNK 0.0314 39 H10 -0.8394 -3.0812 0.7035 H 1 UNK 0.0272 40 H11 -1.3889 -2.3278 -0.7980 H 1 UNK 0.0272 41 H12 1.2065 0.6139 2.2529 H 1 UNK 0.0236 42 H13 2.8571 1.0519 1.8830 H 1 UNK 0.0236 43 H14 2.4353 -0.6235 2.1438 H 1 UNK 0.0236 44 H15 -2.7088 -2.1337 1.8834 H 1 UNK 0.0310 45 H16 -3.3023 -2.9901 0.4727 H 1 UNK 0.0310 46 H17 -2.2690 -0.1687 2.6772 H 1 UNK 0.0242 47 H18 -3.7858 0.6791 2.4940 H 1 UNK 0.0242 48 H19 -2.2790 1.5619 2.4367 H 1 UNK 0.0242 49 H20 -2.9979 2.5509 0.1695 H 1 UNK 0.0583 50 H21 -4.9790 -1.8809 -0.5593 H 1 UNK 0.0656 51 H22 5.0961 -2.2135 -0.6905 H 1 UNK 0.0535 52 H23 4.1046 -3.6008 -0.1544 H 1 UNK 0.0535 53 H24 -4.9632 2.4151 -1.0608 H 1 UNK 0.0653 54 H25 3.7446 2.1497 -1.2180 H 1 UNK 0.0637 55 H26 3.9507 2.4402 0.5015 H 1 UNK 0.0637 @BOND 1 1 10 1 2 2 12 1 3 3 13 1 4 4 22 2 5 5 27 1 6 6 28 2 7 7 8 1 8 7 11 1 9 7 12 1 10 7 18 1 11 8 9 1 12 8 15 1 13 9 10 1 14 9 16 1 15 10 13 1 16 10 14 1 17 11 13 1 18 12 17 1 19 12 22 1 20 14 20 1 21 14 21 1 22 14 23 1 23 15 17 1 24 16 19 1 25 17 25 2 26 19 20 1 27 20 24 2 28 22 27 1 29 23 26 2 30 24 28 1 31 26 28 1 32 2 29 1 33 3 30 1 34 5 31 1 35 8 32 1 36 9 33 1 37 11 34 1 38 11 35 1 39 13 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 27 54 1 58 27 55 1 @MOLECULE FDBD01600 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.3580 -2.9671 -0.4343 F 1 UNK -0.2407 2 O -0.0330 2.1717 -1.4771 O.3 1 UNK -0.3914 3 O1 -5.4771 -0.2608 -0.2442 O.2 1 UNK -0.2946 4 O2 -5.8814 2.2509 0.8178 O.3 1 UNK -0.3875 5 O3 5.9631 0.5546 1.7684 O.2 1 UNK -0.2879 6 C -2.0114 0.1628 -0.1835 C.3 1 UNK -0.0168 7 C1 -1.0406 -0.9986 0.1075 C.3 1 UNK -0.0313 8 C2 0.3344 -0.8227 -0.5511 C.3 1 UNK -0.0285 9 C3 0.9907 0.4912 0.0032 C.3 1 UNK 0.0009 10 C4 -3.2482 -0.3538 0.5916 C.3 1 UNK 0.0281 11 C5 -1.8656 -2.2440 -0.2074 C.3 1 UNK -0.0462 12 C6 -1.3916 1.4480 0.3939 C.3 1 UNK -0.0202 13 C7 -3.2941 -1.8709 0.2599 C.3 1 UNK -0.0335 14 C8 0.0355 1.7200 -0.1318 C.3 1 UNK 0.0599 15 C9 2.4640 0.6950 -0.5328 C.3 1 UNK 0.0158 16 C10 1.2241 -2.0452 -0.2759 C.3 1 UNK -0.0143 17 C11 -2.3460 0.3386 -1.6878 C.3 1 UNK -0.0586 18 C12 2.6434 -1.8602 -0.7925 C.3 1 UNK 0.1235 19 C13 3.2431 -0.5935 -0.2351 C.2 1 UNK -0.0226 20 C14 -4.5242 0.3489 0.2390 C.2 1 UNK 0.1623 21 C15 -3.7372 -2.6956 1.4646 C.3 1 UNK -0.0617 22 C16 2.5483 0.9674 -2.0518 C.3 1 UNK -0.0519 23 C17 3.1031 1.8961 0.1488 C.2 1 UNK -0.0701 24 C18 4.3622 -0.6292 0.5056 C.2 1 UNK -0.0122 25 C19 -4.5669 1.8377 0.5104 C.3 1 UNK 0.1025 26 C20 4.2157 1.8641 0.8885 C.2 1 UNK -0.0180 27 C21 4.9317 0.5946 1.1061 C.2 1 UNK 0.1788 28 H 0.8631 2.3424 -1.8069 H 1 UNK 0.2098 29 H1 -5.8886 3.2058 0.9883 H 1 UNK 0.2100 30 H2 -0.7034 -1.0629 1.1209 H 1 UNK 0.0309 31 H3 0.2228 -0.7420 -1.6122 H 1 UNK 0.0308 32 H4 1.1231 0.3847 1.0596 H 1 UNK 0.0340 33 H5 -3.1575 -0.1616 1.6403 H 1 UNK 0.0386 34 H6 -1.4974 -3.0913 0.3324 H 1 UNK 0.0271 35 H7 -1.8268 -2.5145 -1.2419 H 1 UNK 0.0271 36 H8 -1.3509 1.3579 1.4593 H 1 UNK 0.0296 37 H9 -2.0075 2.2667 0.0851 H 1 UNK 0.0296 38 H10 -4.0137 -2.0831 -0.5030 H 1 UNK 0.0305 39 H11 0.4624 2.4836 0.4843 H 1 UNK 0.0596 40 H12 0.7927 -2.8987 -0.7557 H 1 UNK 0.0299 41 H13 1.2783 -2.1761 0.7847 H 1 UNK 0.0299 42 H14 -2.7747 -0.5659 -2.0659 H 1 UNK 0.0235 43 H15 -1.4502 0.5620 -2.2287 H 1 UNK 0.0235 44 H16 -3.0439 1.1409 -1.8066 H 1 UNK 0.0235 45 H17 2.6563 -1.7588 -1.8576 H 1 UNK 0.0699 46 H18 -3.0590 -2.5341 2.2763 H 1 UNK 0.0233 47 H19 -3.7413 -3.7335 1.2043 H 1 UNK 0.0233 48 H20 -4.7221 -2.3976 1.7580 H 1 UNK 0.0233 49 H21 2.1107 0.1498 -2.5856 H 1 UNK 0.0241 50 H22 3.5737 1.0728 -2.3389 H 1 UNK 0.0241 51 H23 2.0189 1.8682 -2.2825 H 1 UNK 0.0241 52 H24 2.6393 2.8104 0.0301 H 1 UNK 0.0582 53 H25 4.8360 -1.5331 0.6592 H 1 UNK 0.0656 54 H26 -3.9256 2.0627 1.3368 H 1 UNK 0.0636 55 H27 -4.2389 2.3569 -0.3658 H 1 UNK 0.0636 56 H28 4.5759 2.7344 1.3102 H 1 UNK 0.0653 @BOND 1 1 18 1 2 2 14 1 3 3 20 2 4 4 25 1 5 5 27 2 6 6 7 1 7 6 10 1 8 6 12 1 9 6 17 1 10 7 8 1 11 7 11 1 12 8 9 1 13 8 16 1 14 9 14 1 15 9 15 1 16 10 13 1 17 10 20 1 18 11 13 1 19 12 14 1 20 13 21 1 21 15 19 1 22 15 22 1 23 15 23 1 24 16 18 1 25 18 19 1 26 19 24 2 27 20 25 1 28 23 26 2 29 24 27 1 30 26 27 1 31 2 28 1 32 4 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 21 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 @MOLECULE FDBD01601 61 65 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 1.4964 0.3883 -1.6961 Cl 1 UNK -0.1151 2 Cl1 0.7371 -3.2427 0.6701 Cl 1 UNK -0.1199 3 F 3.6360 2.6100 1.6484 F 1 UNK -0.2407 4 O -2.9518 0.5194 -1.1763 O.3 1 UNK -0.3320 5 O1 -3.4762 2.2825 0.2874 O.3 1 UNK -0.3426 6 O2 -4.6852 -1.0671 1.3199 O.2 1 UNK -0.2918 7 O3 -5.5694 -2.5287 -0.7539 O.3 1 UNK -0.3874 8 O4 6.3761 0.5149 -1.8477 O.2 1 UNK -0.2879 9 C -1.5330 -0.6733 0.4737 C.3 1 UNK 0.0112 10 C1 -0.6685 0.5971 0.6311 C.3 1 UNK -0.0254 11 C2 0.7945 0.3031 1.0079 C.3 1 UNK -0.0130 12 C3 -2.8992 -0.0114 0.1457 C.3 1 UNK 0.1639 13 C4 1.4867 -0.6005 -0.0928 C.3 1 UNK 0.0770 14 C5 -2.9672 1.2076 1.0725 C.3 1 UNK 0.0987 15 C6 -1.5194 1.4981 1.5301 C.3 1 UNK -0.0196 16 C7 -0.9117 -1.5298 -0.6507 C.3 1 UNK -0.0262 17 C8 0.5980 -1.8565 -0.4548 C.3 1 UNK 0.0550 18 C9 3.0279 -0.8508 0.2663 C.3 1 UNK 0.0310 19 C10 1.5653 1.6126 1.2650 C.3 1 UNK -0.0130 20 C11 -1.6756 -1.4805 1.7937 C.3 1 UNK -0.0561 21 C12 -3.4863 1.8423 -1.0718 C.3 1 UNK 0.1663 22 C13 3.0426 1.3833 1.5575 C.3 1 UNK 0.1236 23 C14 -4.0720 -0.9405 0.2611 C.2 1 UNK 0.1931 24 C15 3.6913 0.5194 0.5028 C.2 1 UNK -0.0212 25 C16 3.2824 -1.6644 1.5620 C.3 1 UNK -0.0506 26 C17 3.7287 -1.6275 -0.8408 C.2 1 UNK -0.0687 27 C18 -4.4485 -1.7036 -0.9910 C.3 1 UNK 0.1053 28 C19 -4.9217 1.8381 -1.5841 C.3 1 UNK -0.0108 29 C20 -2.6314 2.7977 -1.9000 C.3 1 UNK -0.0108 30 C21 4.7642 0.9468 -0.1821 C.2 1 UNK -0.0121 31 C22 4.7976 -1.2011 -1.5209 C.2 1 UNK -0.0180 32 C23 5.3923 0.1174 -1.2323 C.2 1 UNK 0.1788 33 H -5.7952 -3.0087 -1.5660 H 1 UNK 0.2100 34 H1 -0.4635 1.1254 -0.2765 H 1 UNK 0.0311 35 H2 0.8102 -0.2527 1.9221 H 1 UNK 0.0322 36 H3 -3.5897 1.0610 1.9304 H 1 UNK 0.0631 37 H4 -1.2717 2.5285 1.3821 H 1 UNK 0.0294 38 H5 -1.3672 1.3078 2.5720 H 1 UNK 0.0294 39 H6 -1.0219 -1.0001 -1.5739 H 1 UNK 0.0286 40 H7 -1.4293 -2.4662 -0.6410 H 1 UNK 0.0286 41 H8 1.0206 -2.1517 -1.3924 H 1 UNK 0.0483 42 H9 1.1243 2.1093 2.1039 H 1 UNK 0.0299 43 H10 1.5021 2.2025 0.3745 H 1 UNK 0.0299 44 H11 -2.1082 -0.8571 2.5480 H 1 UNK 0.0236 45 H12 -0.7103 -1.8118 2.1152 H 1 UNK 0.0236 46 H13 -2.3064 -2.3285 1.6268 H 1 UNK 0.0236 47 H14 3.1606 0.8509 2.4781 H 1 UNK 0.0699 48 H15 2.8143 -1.1732 2.3893 H 1 UNK 0.0242 49 H16 4.3355 -1.7345 1.7381 H 1 UNK 0.0242 50 H17 2.8730 -2.6469 1.4524 H 1 UNK 0.0242 51 H18 3.3486 -2.5554 -1.0849 H 1 UNK 0.0582 52 H19 -4.6828 -1.0078 -1.7694 H 1 UNK 0.0637 53 H20 -3.6227 -2.3195 -1.2801 H 1 UNK 0.0637 54 H21 -5.5087 1.1649 -0.9950 H 1 UNK 0.0281 55 H22 -4.9347 1.5218 -2.6062 H 1 UNK 0.0281 56 H23 -5.3295 2.8246 -1.5108 H 1 UNK 0.0281 57 H24 -1.6276 2.7904 -1.5296 H 1 UNK 0.0281 58 H25 -3.0310 3.7876 -1.8278 H 1 UNK 0.0281 59 H26 -2.6363 2.4848 -2.9232 H 1 UNK 0.0281 60 H27 5.1597 1.8762 0.0296 H 1 UNK 0.0656 61 H28 5.2100 -1.7993 -2.2538 H 1 UNK 0.0653 @BOND 1 1 13 1 2 2 17 1 3 3 22 1 4 4 12 1 5 4 21 1 6 5 14 1 7 5 21 1 8 6 23 2 9 7 27 1 10 8 32 2 11 9 10 1 12 9 12 1 13 9 16 1 14 9 20 1 15 10 11 1 16 10 15 1 17 11 13 1 18 11 19 1 19 12 14 1 20 12 23 1 21 13 17 1 22 13 18 1 23 14 15 1 24 16 17 1 25 18 24 1 26 18 25 1 27 18 26 1 28 19 22 1 29 21 28 1 30 21 29 1 31 22 24 1 32 23 27 1 33 24 30 2 34 26 31 2 35 30 32 1 36 31 32 1 37 7 33 1 38 10 34 1 39 11 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 17 41 1 46 19 42 1 47 19 43 1 48 20 44 1 49 20 45 1 50 20 46 1 51 22 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 31 61 1 @MOLECULE FDBD01602 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.9364 2.9667 -0.0001 F 1 UNK -0.2055 2 O -3.2107 -2.6588 0.0014 O.2 1 UNK -0.2867 3 O1 6.2023 1.8392 0.0016 O.3 1 UNK -0.4533 4 O2 5.8386 -0.4163 -0.0011 O.2 1 UNK -0.2259 5 N 1.7023 0.8585 -0.0015 N.4 1 UNK -0.2229 6 N1 2.9223 -0.9994 -0.0010 N.4 1 UNK -0.2230 7 N2 4.0627 1.1236 -0.0002 N.am 1 UNK -0.1827 8 C 0.7985 -0.1729 -0.0008 C.3 1 UNK 0.1748 9 C1 1.5845 -1.3218 -0.0005 C.3 1 UNK 0.1742 10 C2 -1.2029 -1.4591 0.0004 C.3 1 UNK 0.0265 11 C3 -0.5966 -0.1985 -0.0003 C.3 1 UNK -0.0001 12 C4 0.9587 -2.5798 0.0003 C.3 1 UNK -0.0103 13 C5 -0.4409 -2.6298 0.0007 C.3 1 UNK -0.0467 14 C6 2.9565 0.3144 -0.0015 C.3 1 UNK 0.3586 15 C7 -2.6550 -1.5507 0.0005 C.2 1 UNK 0.1933 16 C8 -3.5330 -0.3423 0.0002 C.3 1 UNK 0.0224 17 C9 -3.9200 0.1898 -1.2079 C.3 1 UNK -0.0482 18 C10 -3.9192 0.1906 1.2081 C.3 1 UNK -0.0482 19 C11 -4.7395 1.3185 -1.2080 C.3 1 UNK -0.0258 20 C12 -4.7388 1.3194 1.2080 C.3 1 UNK -0.0258 21 C13 -5.1489 1.8832 0.0000 C.3 1 UNK 0.1234 22 C14 5.4012 0.7276 0.0001 C.2 1 UNK 0.4096 23 C15 7.6144 1.5980 0.0018 C.3 1 UNK 0.0833 24 H 1.4865 1.8191 -0.0019 H 1 UNK 0.3128 25 H1 3.6877 -1.6186 -0.0010 H 1 UNK 0.3128 26 H2 3.8942 2.0936 0.0006 H 1 UNK 0.1652 27 H3 -1.1539 0.6701 -0.0004 H 1 UNK 0.0668 28 H4 1.5177 -3.4473 0.0006 H 1 UNK 0.0661 29 H5 -0.9166 -3.5456 0.0012 H 1 UNK 0.0626 30 H6 -3.6106 -0.2370 -2.0951 H 1 UNK 0.0625 31 H7 -3.6092 -0.2356 2.0954 H 1 UNK 0.0625 32 H8 -5.0429 1.7358 -2.1018 H 1 UNK 0.0646 33 H9 -5.0417 1.7373 2.1017 H 1 UNK 0.0646 34 H10 8.1358 2.5324 0.0030 H 1 UNK 0.0661 35 H11 7.8813 1.0417 -0.8724 H 1 UNK 0.0661 36 H12 7.8808 1.0398 0.8749 H 1 UNK 0.0661 @BOND 1 1 21 1 2 2 15 2 3 3 22 1 4 3 23 1 5 4 22 2 6 5 8 1 7 5 14 1 8 6 9 1 9 6 14 1 10 7 14 1 11 7 22 am 12 8 9 1 13 8 11 1 14 9 12 1 15 10 11 1 16 10 13 1 17 10 15 1 18 12 13 1 19 15 16 1 20 16 17 1 21 16 18 1 22 17 19 1 23 18 20 1 24 19 21 1 25 20 21 1 26 5 24 1 27 6 25 1 28 7 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 20 33 1 36 23 34 1 37 23 35 1 38 23 36 1 @MOLECULE FDBD01603 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.6609 -1.9966 -0.3864 F 1 UNK -0.1658 2 F1 6.4928 0.1641 -0.3049 F 1 UNK -0.1658 3 F2 6.0789 -1.0234 1.4691 F 1 UNK -0.1658 4 O -4.1333 -0.2122 0.0333 O.3 1 UNK -0.4584 5 O1 -6.9064 -0.5725 0.4496 O.3 1 UNK -0.3861 6 O2 -8.0413 -3.0226 -0.1804 O.3 1 UNK -0.3923 7 O3 -2.1669 -0.6863 1.1322 O.2 1 UNK -0.2449 8 N -0.0937 0.6361 -0.1215 N.pl3 1 UNK -0.3133 9 N1 3.9569 0.8953 0.9465 N.ar 1 UNK -0.2543 10 C 2.1941 -0.2645 -0.2173 C.ar 1 UNK 0.0221 11 C1 1.2773 0.6995 0.2233 C.ar 1 UNK 0.0421 12 C2 3.5425 -0.1261 0.1733 C.ar 1 UNK 0.0844 13 C3 4.4528 -1.0840 -0.2646 C.ar 1 UNK 0.0807 14 C4 -1.0718 1.6273 -0.3100 C.ar 1 UNK 0.0454 15 C5 1.7965 -1.3433 -1.0252 C.ar 1 UNK -0.0508 16 C6 -2.4209 1.3730 -0.0425 C.ar 1 UNK 0.0801 17 C7 1.7013 1.7531 1.0202 C.ar 1 UNK -0.0218 18 C8 4.0578 -2.1566 -1.0679 C.ar 1 UNK -0.0480 19 C9 2.7281 -2.2868 -1.4489 C.ar 1 UNK -0.0605 20 C10 -6.0973 -1.6199 -0.0905 C.3 1 UNK 0.1122 21 C11 -4.6789 -1.4694 0.4472 C.3 1 UNK 0.1208 22 C12 5.8969 -0.9866 0.1192 C.3 1 UNK 0.4194 23 C13 -0.6884 2.8903 -0.7724 C.ar 1 UNK -0.0397 24 C14 3.0404 1.8045 1.3505 C.ar 1 UNK 0.0300 25 C15 -3.3762 2.3710 -0.2354 C.ar 1 UNK -0.0460 26 C16 -2.8591 0.0694 0.4406 C.2 1 UNK 0.3411 27 C17 -1.6436 3.8884 -0.9652 C.ar 1 UNK -0.0600 28 C18 -6.7121 -2.9501 0.3246 C.3 1 UNK 0.0733 29 C19 -2.9875 3.6287 -0.6967 C.ar 1 UNK -0.0609 30 H -6.5335 0.2868 0.1977 H 1 UNK 0.2100 31 H1 -8.4404 -3.8675 0.0798 H 1 UNK 0.2095 32 H2 -0.4270 -0.2805 -0.2553 H 1 UNK 0.1522 33 H3 0.8079 -1.4366 -1.3061 H 1 UNK 0.0625 34 H4 1.0399 2.4717 1.3536 H 1 UNK 0.0651 35 H5 4.7539 -2.8524 -1.3784 H 1 UNK 0.0624 36 H6 2.4330 -3.0779 -2.0422 H 1 UNK 0.0618 37 H7 -6.0556 -1.5753 -1.1588 H 1 UNK 0.0650 38 H8 -4.6979 -1.5136 1.5161 H 1 UNK 0.0724 39 H9 -4.0703 -2.2616 0.0639 H 1 UNK 0.0724 40 H10 0.3053 3.0847 -0.9718 H 1 UNK 0.0636 41 H11 3.3627 2.5856 1.9429 H 1 UNK 0.0830 42 H12 -4.3705 2.1788 -0.0368 H 1 UNK 0.0626 43 H13 -1.3560 4.8189 -1.3065 H 1 UNK 0.0618 44 H14 -6.1315 -3.7546 -0.0762 H 1 UNK 0.0584 45 H15 -6.7257 -3.0253 1.3919 H 1 UNK 0.0584 46 H16 -3.6942 4.3671 -0.8393 H 1 UNK 0.0618 @BOND 1 1 22 1 2 2 22 1 3 3 22 1 4 4 21 1 5 4 26 1 6 5 20 1 7 6 28 1 8 7 26 2 9 8 11 1 10 8 14 1 11 9 12 ar 12 9 24 ar 13 10 11 ar 14 10 12 ar 15 10 15 ar 16 11 17 ar 17 12 13 ar 18 13 18 ar 19 13 22 1 20 14 16 ar 21 14 23 ar 22 15 19 ar 23 16 25 ar 24 16 26 1 25 17 24 ar 26 18 19 ar 27 20 21 1 28 20 28 1 29 23 27 ar 30 25 29 ar 31 27 29 ar 32 5 30 1 33 6 31 1 34 8 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 27 43 1 46 28 44 1 47 28 45 1 48 29 46 1 @MOLECULE FDBD01604 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3256 -0.9004 -0.0396 O.3 1 UNK -0.4418 2 O1 -5.1750 -2.0803 -0.7000 O.2 1 UNK -0.2265 3 N -0.1615 0.7724 -0.1552 N.4 1 UNK 0.2357 4 N1 -5.3184 0.1127 0.0607 N.am 1 UNK -0.2773 5 C -3.0543 0.4893 0.2650 C.3 1 UNK 0.1401 6 C1 -2.0571 0.5619 1.4244 C.3 1 UNK 0.0292 7 C2 -2.4612 1.1574 -0.9846 C.3 1 UNK 0.0292 8 C3 -0.6717 0.0491 1.0169 C.3 1 UNK -0.0281 9 C4 -1.0624 0.6200 -1.3052 C.3 1 UNK -0.0281 10 C5 -4.4172 1.0586 0.6341 C.3 1 UNK 0.0551 11 C6 1.1843 0.3108 -0.4951 C.3 1 UNK -0.0278 12 C7 -4.6683 -1.0525 -0.2739 C.2 1 UNK 0.4010 13 C8 2.1622 0.5840 0.6483 C.3 1 UNK 0.0127 14 C9 3.5587 0.1329 0.3017 C.ar 1 UNK -0.0423 15 C10 3.9521 -1.1611 0.6081 C.ar 1 UNK -0.0584 16 C11 4.4266 1.0193 -0.3181 C.ar 1 UNK -0.0584 17 C12 5.2438 -1.5786 0.2874 C.ar 1 UNK -0.0615 18 C13 5.7183 0.6017 -0.6390 C.ar 1 UNK -0.0615 19 C14 6.1268 -0.6973 -0.3361 C.ar 1 UNK -0.0617 20 H -0.1172 1.7637 0.0811 H 1 UNK 0.2033 21 H1 -6.2799 0.2730 -0.0774 H 1 UNK 0.1521 22 H2 -2.4230 -0.0348 2.2337 H 1 UNK 0.0356 23 H3 -1.9598 1.5869 1.7155 H 1 UNK 0.0356 24 H4 -2.3972 2.2122 -0.8165 H 1 UNK 0.0356 25 H5 -3.1004 0.9393 -1.8145 H 1 UNK 0.0356 26 H6 0.0055 0.1864 1.8338 H 1 UNK 0.0816 27 H7 -0.7544 -0.9877 0.7658 H 1 UNK 0.0816 28 H8 -1.1357 -0.4174 -1.5567 H 1 UNK 0.0816 29 H9 -0.6634 1.1785 -2.1261 H 1 UNK 0.0816 30 H10 -4.5382 1.1121 1.6959 H 1 UNK 0.0502 31 H11 -4.5695 2.0574 0.2819 H 1 UNK 0.0502 32 H12 1.5192 0.8241 -1.3722 H 1 UNK 0.0818 33 H13 1.1491 -0.7444 -0.6689 H 1 UNK 0.0818 34 H14 1.8333 0.0579 1.5201 H 1 UNK 0.0365 35 H15 2.1848 1.6390 0.8255 H 1 UNK 0.0365 36 H16 3.2949 -1.8095 1.0693 H 1 UNK 0.0620 37 H17 4.1196 1.9793 -0.5399 H 1 UNK 0.0620 38 H18 5.5461 -2.5396 0.5115 H 1 UNK 0.0618 39 H19 6.3717 1.2537 -1.1005 H 1 UNK 0.0618 40 H20 7.0825 -1.0062 -0.5734 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 12 1 3 2 12 2 4 3 8 1 5 3 9 1 6 3 11 1 7 4 10 1 8 4 12 am 9 5 6 1 10 5 7 1 11 5 10 1 12 6 8 1 13 7 9 1 14 11 13 1 15 13 14 1 16 14 15 ar 17 14 16 ar 18 15 17 ar 19 16 18 ar 20 17 19 ar 21 18 19 ar 22 3 20 1 23 4 21 1 24 6 22 1 25 6 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 13 34 1 37 13 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 18 39 1 42 19 40 1 @MOLECULE FDBD01605 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6782 2.1539 -0.0068 O.2 1 UNK -0.2920 2 O1 6.9721 -0.5121 0.0146 O.co2 1 UNK -0.5498 3 O2 5.3067 -2.0593 -0.0083 O.co2 1 UNK -0.5498 4 C 0.8345 0.6940 0.0013 C.ar 1 UNK 0.0174 5 C1 -1.8643 0.1590 0.0011 C.ar 1 UNK -0.0178 6 C2 3.2751 -0.1805 0.0135 C.3 1 UNK 0.0155 7 C3 2.2986 0.9851 0.0013 C.2 1 UNK 0.1635 8 C4 -3.2838 -0.1216 0.0005 C.ar 1 UNK -0.0179 9 C5 0.4228 -0.6190 0.0125 C.ar 1 UNK -0.0507 10 C6 -0.0468 1.7509 -0.0098 C.ar 1 UNK -0.0507 11 C7 -0.9454 -0.8902 0.0123 C.ar 1 UNK -0.0534 12 C8 -1.4151 1.4796 -0.0099 C.ar 1 UNK -0.0534 13 C9 4.7266 0.2846 -0.0128 C.3 1 UNK -0.0062 14 C10 -3.9651 -0.2680 -1.2079 C.ar 1 UNK -0.0540 15 C11 -3.9708 -0.2465 1.2080 C.ar 1 UNK -0.0540 16 C12 -5.3334 -0.5388 -1.2088 C.ar 1 UNK -0.0612 17 C13 -5.3392 -0.5174 1.2071 C.ar 1 UNK -0.0612 18 C14 5.6698 -0.8902 -0.0063 C.2 1 UNK 0.0422 19 C15 -6.0204 -0.6636 -0.0014 C.ar 1 UNK -0.0617 20 H 3.0933 -0.7914 -0.8459 H 1 UNK 0.0349 21 H1 3.1218 -0.7282 0.9198 H 1 UNK 0.0349 22 H2 1.1120 -1.3871 0.0209 H 1 UNK 0.0625 23 H3 0.2974 2.7238 -0.0179 H 1 UNK 0.0625 24 H4 -1.2778 -1.8672 0.0204 H 1 UNK 0.0624 25 H5 -2.0951 2.2559 -0.0181 H 1 UNK 0.0624 26 H6 4.9158 0.8901 0.8489 H 1 UNK 0.0329 27 H7 4.8884 0.8469 -0.9086 H 1 UNK 0.0329 28 H8 -3.4567 -0.1759 -2.1013 H 1 UNK 0.0624 29 H9 -3.4667 -0.1385 2.1020 H 1 UNK 0.0624 30 H10 -5.8374 -0.6468 -2.1028 H 1 UNK 0.0618 31 H11 -5.8476 -0.6096 2.1005 H 1 UNK 0.0618 32 H12 -7.0327 -0.8641 -0.0021 H 1 UNK 0.0618 @BOND 1 1 7 2 2 2 18 ar 3 3 18 ar 4 4 7 1 5 4 9 ar 6 4 10 ar 7 5 8 1 8 5 11 ar 9 5 12 ar 10 6 7 1 11 6 13 1 12 8 14 ar 13 8 15 ar 14 9 11 ar 15 10 12 ar 16 13 18 1 17 14 16 ar 18 15 17 ar 19 16 19 ar 20 17 19 ar 21 6 20 1 22 6 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 19 32 1 @MOLECULE FDBD01606 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6340 0.5373 -1.6208 S.3 1 UNK -0.0473 2 O 0.7501 -2.3962 0.8928 O.2 1 UNK -0.2680 3 O1 -3.8567 0.3072 -0.4808 O.3 1 UNK -0.4618 4 O2 -3.1071 1.6457 1.2471 O.2 1 UNK -0.2455 5 N 2.6994 -0.5764 -0.2363 N.4 1 UNK 0.2518 6 N1 -0.6805 -0.6515 0.2583 N.am 1 UNK -0.2633 7 C 2.5021 0.4580 0.7889 C.3 1 UNK -0.0303 8 C1 3.6853 -0.1494 -1.2390 C.3 1 UNK -0.0303 9 C2 3.8143 0.7828 1.5047 C.3 1 UNK -0.0123 10 C3 5.0360 0.1557 -0.5896 C.3 1 UNK -0.0123 11 C4 4.8976 1.1967 0.5155 C.3 1 UNK -0.0434 12 C5 1.4280 -0.9093 -0.8784 C.3 1 UNK 0.1100 13 C6 0.4849 -1.4220 0.1928 C.2 1 UNK 0.2792 14 C7 -0.7704 0.4097 -0.6203 C.2 1 UNK 0.0823 15 C8 -1.7340 -0.9641 1.2118 C.3 1 UNK 0.0090 16 C9 -1.7928 1.2670 -0.7252 C.2 1 UNK 0.0506 17 C10 -2.9705 1.1213 0.1532 C.2 1 UNK 0.3342 18 C11 -5.0734 0.0513 0.2286 C.3 1 UNK 0.0900 19 C12 -5.9464 -0.8637 -0.6034 C.3 1 UNK -0.0306 20 H 3.0614 -1.4111 0.2249 H 1 UNK 0.2050 21 H1 1.7903 0.1071 1.5066 H 1 UNK 0.0815 22 H2 2.1475 1.3469 0.3103 H 1 UNK 0.0815 23 H3 3.3263 0.7316 -1.7287 H 1 UNK 0.0815 24 H4 3.8190 -0.9438 -1.9432 H 1 UNK 0.0815 25 H5 4.1433 -0.0837 2.0394 H 1 UNK 0.0317 26 H6 3.6401 1.5982 2.1752 H 1 UNK 0.0317 27 H7 5.7057 0.5276 -1.3367 H 1 UNK 0.0317 28 H8 5.4141 -0.7471 -0.1573 H 1 UNK 0.0317 29 H9 5.8301 1.2882 1.0321 H 1 UNK 0.0269 30 H10 4.6262 2.1340 0.0766 H 1 UNK 0.0269 31 H11 1.6278 -1.6282 -1.6454 H 1 UNK 0.1079 32 H12 -1.4519 -1.8213 1.7867 H 1 UNK 0.0433 33 H13 -2.6420 -1.1711 0.6849 H 1 UNK 0.0433 34 H14 -1.8829 -0.1298 1.8650 H 1 UNK 0.0433 35 H15 -1.7580 2.0295 -1.4197 H 1 UNK 0.0713 36 H16 -5.5864 0.9736 0.4052 H 1 UNK 0.0695 37 H17 -4.8536 -0.4137 1.1669 H 1 UNK 0.0695 38 H18 -6.1635 -0.3947 -1.5403 H 1 UNK 0.0262 39 H19 -6.8601 -1.0570 -0.0811 H 1 UNK 0.0262 40 H20 -5.4327 -1.7862 -0.7769 H 1 UNK 0.0262 @BOND 1 1 12 1 2 1 14 1 3 2 13 2 4 3 17 1 5 3 18 1 6 4 17 2 7 5 7 1 8 5 8 1 9 5 12 1 10 6 13 am 11 6 14 1 12 6 15 1 13 7 9 1 14 8 10 1 15 9 11 1 16 10 11 1 17 12 13 1 18 14 16 2 19 16 17 1 20 18 19 1 21 5 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 8 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 @MOLECULE FDBD01607 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.9371 -2.1014 0.3250 Cl 1 UNK -0.0835 2 O -2.1321 1.2053 0.9981 O.3 1 UNK -0.4750 3 O1 -0.2717 -0.0088 -0.7620 O.3 1 UNK -0.4585 4 O2 -1.7749 0.7518 -2.3321 O.2 1 UNK -0.2463 5 O3 2.3625 -0.9651 -0.6910 O.3 1 UNK -0.4577 6 O4 3.5325 -2.7447 0.1828 O.2 1 UNK -0.2449 7 N 5.2206 1.7130 0.1175 N.ar 1 UNK -0.2624 8 C -1.6314 1.8501 -0.1652 C.3 1 UNK 0.2005 9 C1 -2.7118 2.7936 -0.6910 C.3 1 UNK -0.0145 10 C2 -0.3761 2.6231 0.2266 C.3 1 UNK -0.0145 11 C3 -1.2641 0.8097 -1.2198 C.2 1 UNK 0.3510 12 C4 -3.2537 0.4329 0.8424 C.ar 1 UNK 0.1222 13 C5 0.1845 -1.0040 -1.6839 C.3 1 UNK 0.1266 14 C6 1.2785 -1.8230 -1.0265 C.3 1 UNK 0.1268 15 C7 -3.1225 -0.9154 0.5306 C.ar 1 UNK -0.0185 16 C8 -4.5105 1.0067 0.9962 C.ar 1 UNK -0.0185 17 C9 -4.2642 -1.7007 0.3702 C.ar 1 UNK -0.0399 18 C10 -5.6520 0.2213 0.8358 C.ar 1 UNK -0.0399 19 C11 -5.5289 -1.1324 0.5229 C.ar 1 UNK 0.0412 20 C12 3.4296 -1.5585 -0.0888 C.2 1 UNK 0.3408 21 C13 4.4870 -0.5599 0.2095 C.ar 1 UNK 0.0770 22 C14 5.6515 -0.9577 0.8210 C.ar 1 UNK -0.0449 23 C15 4.2989 0.7543 -0.1257 C.ar 1 UNK 0.0415 24 C16 6.6237 -0.0001 1.0877 C.ar 1 UNK -0.0428 25 C17 6.3619 1.3098 0.7195 C.ar 1 UNK 0.0276 26 H -2.9541 3.5136 0.0625 H 1 UNK 0.0273 27 H1 -3.5866 2.2303 -0.9405 H 1 UNK 0.0273 28 H2 -2.3514 3.2977 -1.5633 H 1 UNK 0.0273 29 H3 -0.6245 3.3553 0.9662 H 1 UNK 0.0273 30 H4 0.0266 3.1105 -0.6366 H 1 UNK 0.0273 31 H5 0.3501 1.9457 0.6250 H 1 UNK 0.0273 32 H6 0.5703 -0.5295 -2.5619 H 1 UNK 0.0732 33 H7 -0.6293 -1.6424 -1.9580 H 1 UNK 0.0732 34 H8 0.8975 -2.2833 -0.1389 H 1 UNK 0.0732 35 H9 1.6148 -2.5832 -1.7003 H 1 UNK 0.0732 36 H10 -2.1855 -1.3331 0.4184 H 1 UNK 0.0654 37 H11 -4.5985 2.0085 1.2278 H 1 UNK 0.0654 38 H12 -4.1732 -2.7022 0.1385 H 1 UNK 0.0633 39 H13 -6.5877 0.6418 0.9486 H 1 UNK 0.0633 40 H14 5.8013 -1.9462 1.0769 H 1 UNK 0.0627 41 H15 3.4148 1.0249 -0.5841 H 1 UNK 0.0838 42 H16 7.5123 -0.2569 1.5455 H 1 UNK 0.0633 43 H17 7.0826 2.0215 0.9170 H 1 UNK 0.0829 @BOND 1 1 19 1 2 2 8 1 3 2 12 1 4 3 11 1 5 3 13 1 6 4 11 2 7 5 14 1 8 5 20 1 9 6 20 2 10 7 23 ar 11 7 25 ar 12 8 9 1 13 8 10 1 14 8 11 1 15 12 15 ar 16 12 16 ar 17 13 14 1 18 15 17 ar 19 16 18 ar 20 17 19 ar 21 18 19 ar 22 20 21 1 23 21 22 ar 24 21 23 ar 25 22 24 ar 26 24 25 ar 27 9 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 13 32 1 34 13 33 1 35 14 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 22 40 1 42 23 41 1 43 24 42 1 44 25 43 1 @MOLECULE FDBD01608 44 45 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.2691 -1.3081 0.2169 F 1 UNK -0.1659 2 F1 4.2835 0.1036 1.5358 F 1 UNK -0.1659 3 F2 4.1069 -2.0319 1.9063 F 1 UNK -0.1659 4 O -2.3921 1.6123 0.2336 O.3 1 UNK -0.4588 5 O1 -0.1167 3.1416 -0.3527 O.3 1 UNK -0.3742 6 O2 -3.6515 1.0371 2.0727 O.2 1 UNK -0.2449 7 O3 2.6658 3.1582 -0.0597 O.3 1 UNK -0.3927 8 N -0.7833 -0.8260 0.4181 N.pl3 1 UNK -0.3138 9 C -2.0672 -1.3193 0.0949 C.ar 1 UNK 0.0454 10 C1 0.4843 -1.0219 -0.1596 C.ar 1 UNK 0.0319 11 C2 -3.2118 -0.5697 0.3670 C.ar 1 UNK 0.0801 12 C3 1.6296 -0.9643 0.6347 C.ar 1 UNK -0.0289 13 C4 2.8863 -1.1596 0.0617 C.ar 1 UNK 0.0566 14 C5 -2.1812 -2.5737 -0.5045 C.ar 1 UNK -0.0397 15 C6 0.5960 -1.2747 -1.5268 C.ar 1 UNK -0.0405 16 C7 -4.4702 -1.0747 0.0395 C.ar 1 UNK -0.0460 17 C8 -3.1268 0.7441 0.9922 C.2 1 UNK 0.3411 18 C9 2.9978 -1.4122 -1.3056 C.ar 1 UNK -0.0500 19 C10 -2.2347 2.9402 0.7449 C.3 1 UNK 0.1160 20 C11 1.8528 -1.4698 -2.0998 C.ar 1 UNK -0.0595 21 C12 -1.3970 3.7485 -0.2271 C.3 1 UNK 0.0819 22 C13 -3.4396 -3.0786 -0.8319 C.ar 1 UNK -0.0600 23 C14 -4.5840 -2.3291 -0.5599 C.ar 1 UNK -0.0609 24 C15 4.1110 -1.0984 0.9104 C.3 1 UNK 0.4175 25 C16 0.7136 3.8595 -1.2547 C.3 1 UNK 0.0709 26 C17 2.0596 3.1668 -1.3464 C.3 1 UNK 0.0676 27 H 3.5277 2.7162 -0.1113 H 1 UNK 0.2095 28 H1 -0.7740 -0.2284 1.2004 H 1 UNK 0.1522 29 H2 1.5471 -0.7772 1.6462 H 1 UNK 0.0642 30 H3 -1.3344 -3.1282 -0.7057 H 1 UNK 0.0636 31 H4 -0.2512 -1.3174 -2.1145 H 1 UNK 0.0636 32 H5 -5.3170 -0.5202 0.2407 H 1 UNK 0.0626 33 H6 3.9276 -1.5565 -1.7295 H 1 UNK 0.0623 34 H7 -1.7448 2.9027 1.6954 H 1 UNK 0.0721 35 H8 -3.1946 3.3982 0.8619 H 1 UNK 0.0721 36 H9 1.9353 -1.6568 -3.1114 H 1 UNK 0.0618 37 H10 -1.8783 3.7711 -1.1825 H 1 UNK 0.0594 38 H11 -1.2881 4.7492 0.1357 H 1 UNK 0.0594 39 H12 -3.5239 -4.0066 -1.2754 H 1 UNK 0.0618 40 H13 -5.5150 -2.7026 -0.8021 H 1 UNK 0.0618 41 H14 0.8486 4.8596 -0.8992 H 1 UNK 0.0583 42 H15 0.2559 3.8887 -2.2214 H 1 UNK 0.0583 43 H16 1.9229 2.1611 -1.6851 H 1 UNK 0.0580 44 H17 2.6877 3.6885 -2.0379 H 1 UNK 0.0580 @BOND 1 1 24 1 2 2 24 1 3 3 24 1 4 4 17 1 5 4 19 1 6 5 21 1 7 5 25 1 8 6 17 2 9 7 26 1 10 8 9 1 11 8 10 1 12 9 11 ar 13 9 14 ar 14 10 12 ar 15 10 15 ar 16 11 16 ar 17 11 17 1 18 12 13 ar 19 13 18 ar 20 13 24 1 21 14 22 ar 22 15 20 ar 23 16 23 ar 24 18 20 ar 25 19 21 1 26 22 23 ar 27 25 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 25 41 1 43 25 42 1 44 26 43 1 45 26 44 1 @MOLECULE FDBD01609 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0749 0.4590 -2.0126 O.2 1 UNK -0.2693 2 N -2.0746 -0.4818 0.3443 N.4 1 UNK 0.2437 3 N1 0.6435 0.2567 0.2554 N.am 1 UNK -0.2804 4 C -1.6455 0.7349 -0.3467 C.3 1 UNK 0.0567 5 C1 -3.4177 -0.3089 0.8952 C.3 1 UNK -0.0314 6 C2 -1.7240 1.9244 0.6187 C.3 1 UNK -0.0038 7 C3 -2.0379 -1.6252 -0.5661 C.3 1 UNK -0.0341 8 C4 -0.2175 0.4594 -0.8199 C.2 1 UNK 0.2655 9 C5 -4.4238 -0.0676 -0.2273 C.3 1 UNK -0.0153 10 C6 -1.2208 3.2151 -0.0161 C.3 1 UNK -0.0597 11 C7 -2.4205 -2.9095 0.1403 C.3 1 UNK -0.0244 12 C8 2.0303 -0.0220 0.2095 C.ar 1 UNK 0.0394 13 C9 -5.8274 0.1371 0.3216 C.3 1 UNK -0.0605 14 C10 2.4590 -1.3398 0.1555 C.ar 1 UNK -0.0290 15 C11 2.9368 1.0275 0.2200 C.ar 1 UNK -0.0290 16 C12 3.8259 -1.6146 0.1110 C.ar 1 UNK -0.0571 17 C13 4.3036 0.7529 0.1753 C.ar 1 UNK -0.0571 18 C14 1.4957 -2.4823 0.1435 C.3 1 UNK -0.0379 19 C15 2.4918 2.4531 0.2776 C.3 1 UNK -0.0379 20 C16 4.7482 -0.5683 0.1208 C.ar 1 UNK -0.0611 21 H -1.4305 -0.6615 1.1145 H 1 UNK 0.2041 22 H1 0.2407 0.3139 1.1519 H 1 UNK 0.1550 23 H2 -2.2667 0.9837 -1.1816 H 1 UNK 0.0950 24 H3 -3.4216 0.5302 1.5591 H 1 UNK 0.0814 25 H4 -3.6935 -1.1967 1.4249 H 1 UNK 0.0814 26 H5 -1.1274 1.7088 1.4804 H 1 UNK 0.0322 27 H6 -2.7513 2.0666 0.8820 H 1 UNK 0.0322 28 H7 -1.0474 -1.7258 -0.9583 H 1 UNK 0.0812 29 H8 -2.7428 -1.4514 -1.3521 H 1 UNK 0.0812 30 H9 -4.4256 -0.9144 -0.8814 H 1 UNK 0.0314 31 H10 -4.1353 0.8179 -0.7542 H 1 UNK 0.0314 32 H11 -0.1928 3.1007 -0.2899 H 1 UNK 0.0232 33 H12 -1.3160 4.0180 0.6847 H 1 UNK 0.0232 34 H13 -1.8003 3.4329 -0.8889 H 1 UNK 0.0232 35 H14 -1.7264 -3.1017 0.9316 H 1 UNK 0.0281 36 H15 -2.3993 -3.7203 -0.5575 H 1 UNK 0.0281 37 H16 -3.4060 -2.8136 0.5458 H 1 UNK 0.0281 38 H17 -6.1340 -0.7396 0.8528 H 1 UNK 0.0232 39 H18 -6.5038 0.3187 -0.4874 H 1 UNK 0.0232 40 H19 -5.8319 0.9762 0.9855 H 1 UNK 0.0232 41 H20 4.1547 -2.5920 0.0708 H 1 UNK 0.0621 42 H21 4.9860 1.5271 0.1825 H 1 UNK 0.0621 43 H22 0.4950 -2.1055 0.1818 H 1 UNK 0.0278 44 H23 1.6739 -3.1080 0.9930 H 1 UNK 0.0278 45 H24 1.6285 -3.0514 -0.7528 H 1 UNK 0.0278 46 H25 1.4229 2.4922 0.3069 H 1 UNK 0.0278 47 H26 2.8440 2.9720 -0.5893 H 1 UNK 0.0278 48 H27 2.8898 2.9158 1.1565 H 1 UNK 0.0278 49 H28 5.7595 -0.7715 0.0877 H 1 UNK 0.0618 @BOND 1 1 8 2 2 2 4 1 3 2 5 1 4 2 7 1 5 3 8 am 6 3 12 1 7 4 6 1 8 4 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 9 13 1 13 12 14 ar 14 12 15 ar 15 14 16 ar 16 14 18 1 17 15 17 ar 18 15 19 1 19 16 20 ar 20 17 20 ar 21 2 21 1 22 3 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 9 30 1 31 9 31 1 32 10 32 1 33 10 33 1 34 10 34 1 35 11 35 1 36 11 36 1 37 11 37 1 38 13 38 1 39 13 39 1 40 13 40 1 41 16 41 1 42 17 42 1 43 18 43 1 44 18 44 1 45 18 45 1 46 19 46 1 47 19 47 1 48 19 48 1 49 20 49 1 @MOLECULE FDBD01610 66 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.7619 0.2459 -1.6145 C.3 1 UNK -0.0415 2 C1 -0.8489 -1.8351 1.1676 C.3 1 UNK -0.0504 3 C2 -0.8402 0.9090 -0.5749 C.3 1 UNK 0.0459 4 C3 -0.2796 7.2523 0.0475 C.ar 1 UNK -0.0617 5 C4 -3.0405 -6.6918 0.1821 C.ar 1 UNK -0.0617 6 C5 -1.1259 6.4628 -0.7352 C.ar 1 UNK -0.0614 7 C6 0.6876 6.6489 0.8553 C.ar 1 UNK -0.0614 8 C7 -2.9034 -6.2921 -1.1497 C.ar 1 UNK -0.0611 9 C8 -2.3744 -5.9927 1.1920 C.ar 1 UNK -0.0611 10 C9 -1.0008 5.0713 -0.7137 C.ar 1 UNK -0.0559 11 C10 0.8057 5.2570 0.8810 C.ar 1 UNK -0.0559 12 C11 -2.1006 -5.1943 -1.4704 C.ar 1 UNK -0.0513 13 C12 -1.5696 -4.8973 0.8686 C.ar 1 UNK -0.0513 14 C13 3.4398 -0.7205 -0.0763 C.3 1 UNK 0.0095 15 C14 1.9139 -0.6120 1.8312 C.3 1 UNK 0.0095 16 C15 3.1624 0.7659 -0.3919 C.3 1 UNK 0.0096 17 C16 1.7288 0.8948 1.5509 C.3 1 UNK 0.0096 18 C17 1.1740 -1.5486 -0.3066 C.3 1 UNK -0.0217 19 C18 1.5764 2.5741 -0.1939 C.3 1 UNK -0.0003 20 C19 0.1703 -2.5654 0.2725 C.3 1 UNK 0.0592 21 C20 -0.0346 4.4644 0.0939 C.ar 1 UNK -0.0138 22 C21 -1.4292 -4.4956 -0.4630 C.ar 1 UNK 0.0179 23 C22 0.1121 2.9441 0.1261 C.3 1 UNK 0.1232 24 C23 -0.5549 -3.3135 -0.8133 C.2 1 UNK 0.1710 25 N 2.3038 -1.3536 0.6174 N.4 1 UNK 0.2432 26 N1 1.8352 1.1587 0.1069 N.4 1 UNK 0.2448 27 O -0.4363 -2.9755 -1.9805 O.2 1 UNK -0.2916 28 O1 -0.7927 2.3224 -0.7969 O.3 1 UNK -0.3669 29 Cl 11.5504 9.2455 0.3574 Cl 1 UNK -0.1454 30 Cl1 -5.5071 -13.7490 1.1310 Cl 1 UNK -0.1454 31 H -1.7924 -0.8097 -1.4423 H 1 UNK 0.0252 32 H1 -1.3854 0.4362 -2.5978 H 1 UNK 0.0252 33 H2 -2.7485 0.6504 -1.5259 H 1 UNK 0.0252 34 H3 -0.3305 -1.3042 1.9385 H 1 UNK 0.0238 35 H4 -1.5114 -2.5495 1.6100 H 1 UNK 0.0238 36 H5 -1.4127 -1.1444 0.5760 H 1 UNK 0.0238 37 H6 0.1455 0.5025 -0.6642 H 1 UNK 0.0557 38 H7 -1.2222 0.7192 0.4064 H 1 UNK 0.0557 39 H8 -0.3688 8.2803 0.0290 H 1 UNK 0.0618 40 H9 -3.6332 -7.5026 0.4196 H 1 UNK 0.0618 41 H10 -1.8433 6.9073 -1.3291 H 1 UNK 0.0618 42 H11 1.3144 7.2310 1.4326 H 1 UNK 0.0618 43 H12 -3.3950 -6.8076 -1.8964 H 1 UNK 0.0618 44 H13 -2.4768 -6.2853 2.1763 H 1 UNK 0.0618 45 H14 -1.6237 4.4898 -1.2959 H 1 UNK 0.0621 46 H15 1.5160 4.8124 1.4834 H 1 UNK 0.0621 47 H16 -2.0031 -4.8984 -2.4542 H 1 UNK 0.0624 48 H17 -1.0770 -4.3829 1.6155 H 1 UNK 0.0624 49 H18 4.3068 -0.7863 0.5473 H 1 UNK 0.0868 50 H19 3.5925 -1.2344 -1.0023 H 1 UNK 0.0868 51 H20 0.9919 -1.0112 2.1992 H 1 UNK 0.0868 52 H21 2.6968 -0.7213 2.5523 H 1 UNK 0.0868 53 H22 3.1987 0.9139 -1.4510 H 1 UNK 0.0868 54 H23 3.9053 1.3668 0.0897 H 1 UNK 0.0868 55 H24 2.4860 1.4464 2.0680 H 1 UNK 0.0868 56 H25 0.7606 1.1974 1.8913 H 1 UNK 0.0868 57 H26 0.6784 -0.6126 -0.4589 H 1 UNK 0.0821 58 H27 1.5486 -1.9239 -1.2360 H 1 UNK 0.0821 59 H28 2.2290 3.1831 0.3961 H 1 UNK 0.0844 60 H29 1.7522 2.7408 -1.2361 H 1 UNK 0.0844 61 H30 0.7214 -3.2777 0.8502 H 1 UNK 0.0431 62 H31 -0.1361 2.5835 1.1025 H 1 UNK 0.0700 63 H32 2.6044 -2.2753 0.9345 H 1 UNK 0.2038 64 H33 1.1266 0.5988 -0.3673 H 1 UNK 0.2039 65 H34 12.8804 9.2455 0.3574 H 1 UNK 0.1454 66 H35 -4.1771 -13.7490 1.1310 H 1 UNK 0.1454 @BOND 1 3 1 1 2 6 4 ar 3 7 4 ar 4 8 5 ar 5 9 5 ar 6 10 6 ar 7 11 7 ar 8 12 8 ar 9 13 9 ar 10 16 14 1 11 17 15 1 12 20 2 1 13 18 20 1 14 21 10 ar 15 21 11 ar 16 22 12 ar 17 22 13 ar 18 23 19 1 19 23 21 1 20 20 24 1 21 24 22 1 22 14 25 1 23 15 25 1 24 25 18 1 25 26 16 1 26 26 17 1 27 19 26 1 28 24 27 2 29 28 3 1 30 28 23 1 31 1 31 1 32 1 32 1 33 1 33 1 34 2 34 1 35 2 35 1 36 2 36 1 37 3 37 1 38 3 38 1 39 4 39 1 40 5 40 1 41 6 41 1 42 7 42 1 43 8 43 1 44 9 44 1 45 10 45 1 46 11 46 1 47 12 47 1 48 13 48 1 49 14 49 1 50 14 50 1 51 15 51 1 52 15 52 1 53 16 53 1 54 16 54 1 55 17 55 1 56 17 56 1 57 18 57 1 58 18 58 1 59 19 59 1 60 19 60 1 61 20 61 1 62 23 62 1 63 25 63 1 64 26 64 1 65 29 65 1 66 30 66 1 @MOLECULE FDBD01611 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1722 -2.0249 0.0010 O.3 1 UNK -0.4447 2 O1 -3.1458 -1.6768 -0.0006 O.3 1 UNK -0.4795 3 N 1.0432 0.3308 0.0006 N.4 1 UNK 0.0008 4 N1 1.8187 1.4325 0.0002 N.4 1 UNK -0.1561 5 N2 -0.8323 1.7069 0.0007 N.3 1 UNK -0.1703 6 N3 -1.0455 -0.6934 0.0000 N.3 1 UNK -0.1297 7 C 1.7578 -0.8356 0.0004 C.3 1 UNK 0.4050 8 C1 -0.3398 0.4536 0.0005 C.3 1 UNK 0.4440 9 C2 3.0590 0.9370 -0.0005 C.3 1 UNK 0.0812 10 C3 3.0819 -0.4706 -0.0007 C.3 1 UNK 0.0768 11 C4 -2.1790 1.7893 0.0003 C.3 1 UNK 0.0515 12 C5 4.2123 1.8524 -0.0009 C.3 1 UNK -0.0189 13 C6 -2.3857 -0.5374 -0.0003 C.3 1 UNK 0.2232 14 C7 -3.0145 0.6911 -0.0003 C.3 1 UNK 0.0214 15 C8 -2.7673 3.1604 0.0000 C.3 1 UNK -0.0219 16 C9 2.0095 -3.2004 0.0004 C.3 1 UNK 0.0846 17 C10 -2.4445 -2.9147 -0.0007 C.3 1 UNK 0.0804 18 H 1.5384 2.3763 0.0004 H 1 UNK 0.2369 19 H1 3.9079 -1.0892 -0.0015 H 1 UNK 0.0739 20 H2 3.8645 2.8643 -0.0006 H 1 UNK 0.0294 21 H3 4.8049 1.6792 -0.8748 H 1 UNK 0.0294 22 H4 4.8056 1.6789 0.8725 H 1 UNK 0.0294 23 H5 -4.0424 0.7825 -0.0007 H 1 UNK 0.0689 24 H6 -1.9809 3.8859 0.0005 H 1 UNK 0.0293 25 H7 -3.3720 3.2892 0.8733 H 1 UNK 0.0293 26 H8 -3.3709 3.2893 -0.8740 H 1 UNK 0.0293 27 H9 1.3947 -4.0762 0.0010 H 1 UNK 0.0662 28 H10 2.6280 -3.1982 0.8735 H 1 UNK 0.0662 29 H11 2.6265 -3.1983 -0.8738 H 1 UNK 0.0662 30 H12 -3.1464 -3.7223 -0.0009 H 1 UNK 0.0660 31 H13 -1.8300 -2.9765 0.8730 H 1 UNK 0.0660 32 H14 -1.8297 -2.9763 -0.8743 H 1 UNK 0.0660 @BOND 1 1 7 1 2 1 16 1 3 2 13 1 4 2 17 1 5 3 4 1 6 3 7 1 7 3 8 1 8 4 9 1 9 5 8 1 10 5 11 1 11 6 8 1 12 6 13 1 13 7 10 1 14 9 10 1 15 9 12 1 16 11 14 1 17 11 15 1 18 13 14 1 19 4 18 1 20 10 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 14 23 1 25 15 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 @MOLECULE FDBD01612 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7264 -3.1592 -0.3226 O.2 1 UNK -0.2916 2 N -2.7224 0.0124 -0.3535 N.4 1 UNK 0.2357 3 C -2.8281 0.5937 0.9921 C.3 1 UNK -0.0319 4 C1 -3.1445 0.9735 -1.3821 C.3 1 UNK -0.0319 5 C2 -4.2627 1.0301 1.2934 C.3 1 UNK -0.0123 6 C3 -4.5896 1.4222 -1.1585 C.3 1 UNK -0.0123 7 C4 -4.7802 2.0015 0.2386 C.3 1 UNK -0.0434 8 C5 -1.3557 -0.4424 -0.6084 C.3 1 UNK -0.0221 9 C6 -0.9338 -1.5521 0.3655 C.3 1 UNK 0.0592 10 C7 -1.8778 -2.7582 0.3076 C.3 1 UNK -0.0504 11 C8 0.4870 -2.0030 0.0237 C.2 1 UNK 0.1710 12 C9 1.6130 -1.0262 0.0945 C.ar 1 UNK 0.0179 13 C10 1.5351 0.0055 1.0018 C.ar 1 UNK -0.0510 14 C11 2.6864 -1.1950 -0.7504 C.ar 1 UNK -0.0510 15 C12 3.6898 0.7744 0.2252 C.ar 1 UNK -0.0476 16 C13 2.5877 0.9183 1.0681 C.ar 1 UNK -0.0579 17 C14 3.7391 -0.2823 -0.6842 C.ar 1 UNK -0.0579 18 C15 4.8150 1.7511 0.2956 C.3 1 UNK -0.0305 19 C16 4.6153 2.9355 -0.6463 C.3 1 UNK -0.0613 20 H -3.3485 -0.7916 -0.3986 H 1 UNK 0.2033 21 H1 -2.1832 1.4451 1.0564 H 1 UNK 0.0814 22 H2 -2.5424 -0.1499 1.7065 H 1 UNK 0.0814 23 H3 -3.0671 0.5118 -2.3442 H 1 UNK 0.0814 24 H4 -2.5096 1.8329 -1.3245 H 1 UNK 0.0814 25 H5 -4.2876 1.5088 2.2500 H 1 UNK 0.0317 26 H6 -4.8877 0.1616 1.2878 H 1 UNK 0.0317 27 H7 -5.2385 0.5798 -1.2780 H 1 UNK 0.0317 28 H8 -4.8213 2.1833 -1.8740 H 1 UNK 0.0317 29 H9 -4.2420 2.9232 0.3142 H 1 UNK 0.0269 30 H10 -5.8238 2.1696 0.4046 H 1 UNK 0.0269 31 H11 -0.6885 0.3869 -0.4988 H 1 UNK 0.0821 32 H12 -1.3165 -0.8385 -1.6016 H 1 UNK 0.0821 33 H13 -0.9763 -1.1542 1.3579 H 1 UNK 0.0431 34 H14 -1.8577 -3.1800 -0.6756 H 1 UNK 0.0238 35 H15 -2.8736 -2.4432 0.5403 H 1 UNK 0.0238 36 H16 -1.5611 -3.4934 1.0176 H 1 UNK 0.0238 37 H17 0.7147 0.1019 1.6205 H 1 UNK 0.0625 38 H18 2.7118 -1.9806 -1.4191 H 1 UNK 0.0625 39 H19 2.5511 1.7001 1.7407 H 1 UNK 0.0620 40 H20 4.5544 -0.3887 -1.3079 H 1 UNK 0.0620 41 H21 5.7224 1.2500 0.0304 H 1 UNK 0.0311 42 H22 4.8556 2.1314 1.2949 H 1 UNK 0.0311 43 H23 4.5707 2.5846 -1.6561 H 1 UNK 0.0233 44 H24 5.4337 3.6167 -0.5412 H 1 UNK 0.0233 45 H25 3.7014 3.4355 -0.4018 H 1 UNK 0.0233 @BOND 1 1 11 2 2 2 3 1 3 2 4 1 4 2 8 1 5 3 5 1 6 4 6 1 7 5 7 1 8 6 7 1 9 8 9 1 10 9 10 1 11 9 11 1 12 11 12 1 13 12 13 ar 14 12 14 ar 15 13 16 ar 16 14 17 ar 17 15 16 ar 18 15 17 ar 19 15 18 1 20 18 19 1 21 2 20 1 22 3 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 5 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 10 36 1 38 13 37 1 39 14 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 19 45 1 @MOLECULE FDBD01613 93 94 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8120 2.9209 -0.4105 O.2 1 UNK -0.2737 2 O1 -6.3077 2.1572 -2.2355 O.3 1 UNK -0.3860 3 O2 -1.2243 -0.4348 2.5808 O.2 1 UNK -0.2737 4 O3 -2.8063 3.1035 -0.9919 O.2 1 UNK -0.2756 5 O4 2.5394 0.2735 -1.6641 O.2 1 UNK -0.2688 6 O5 -4.7436 -3.9495 1.6495 O.3 1 UNK -0.3927 7 O6 -2.3276 -2.9767 -0.8216 O.2 1 UNK -0.2737 8 O7 0.3844 -1.3391 -0.2888 O.2 1 UNK -0.2733 9 O8 1.3793 -5.2978 -0.9838 O.3 1 UNK -0.3927 10 O9 7.3877 -2.5224 -0.5964 O.2 1 UNK -0.2527 11 N 5.0189 2.4714 -0.0359 N.pl3 1 UNK -0.2335 12 N1 2.9629 0.5844 0.6155 N.am 1 UNK -0.2962 13 N2 0.5129 1.9250 1.6637 N.am 1 UNK -0.3114 14 N3 5.8952 4.6336 -0.5511 N.2 1 UNK -0.1174 15 N4 -3.1496 1.9283 0.9790 N.am 1 UNK -0.3025 16 N5 -2.9255 -0.8219 1.0539 N.am 1 UNK -0.3005 17 N6 7.2786 2.8447 0.0295 N.pl3 1 UNK -0.2518 18 N7 -7.3306 2.7907 0.4103 N.4 1 UNK 0.2229 19 N8 -0.9517 -3.2887 1.0324 N.am 1 UNK -0.3005 20 N9 2.3780 -2.5386 -0.1151 N.am 1 UNK -0.2788 21 N10 -7.9697 -1.8776 -2.0226 N.4 1 UNK 0.2186 22 N11 5.1341 -3.0483 -0.3061 N.am 1 UNK -0.2743 23 N12 6.7465 -4.6887 -0.1907 N.am 1 UNK -0.3131 24 C 3.6263 2.8286 -0.2206 C.3 1 UNK 0.0988 25 C1 2.7498 2.0216 0.7269 C.3 1 UNK 0.1315 26 C2 3.4912 4.3303 0.0327 C.3 1 UNK 0.0154 27 C3 4.5186 5.0857 -0.8062 C.3 1 UNK 0.1074 28 C4 1.2649 2.3350 0.5708 C.2 1 UNK 0.2367 29 C5 -1.8307 1.3497 1.0591 C.3 1 UNK 0.1149 30 C6 -0.8899 2.2737 1.8291 C.3 1 UNK 0.0386 31 C7 6.0398 3.3857 -0.2116 C.cat 1 UNK 0.3625 32 C8 -6.0193 2.1715 0.1863 C.3 1 UNK 0.0107 33 C9 -6.0696 1.3178 -1.1058 C.3 1 UNK 0.1028 34 C10 -4.9530 3.2824 0.1174 C.3 1 UNK 0.0692 35 C11 -7.1603 0.2308 -1.0633 C.3 1 UNK 0.0187 36 C12 -1.9763 -0.0323 1.6948 C.2 1 UNK 0.2355 37 C13 -3.5309 2.7702 -0.0577 C.2 1 UNK 0.2191 38 C14 2.8894 -0.1385 -0.5636 C.2 1 UNK 0.2601 39 C15 -3.1056 -2.2401 1.3386 C.3 1 UNK 0.1226 40 C16 -6.9249 -0.8630 -2.1094 C.3 1 UNK -0.0328 41 C17 3.3000 -1.5525 -0.3756 C.2 1 UNK 0.1100 42 C18 0.2943 -3.6661 0.3760 C.3 1 UNK 0.1229 43 C19 -2.1237 -2.9132 0.3888 C.2 1 UNK 0.2363 44 C20 -4.5348 -2.6771 1.0613 C.3 1 UNK 0.0711 45 C21 0.9991 -2.3733 -0.0371 C.2 1 UNK 0.2399 46 C22 0.1452 -4.6315 -0.7905 C.3 1 UNK 0.0711 47 C23 4.6130 -1.8037 -0.4567 C.2 1 UNK 0.0240 48 C24 6.4944 -3.3412 -0.3840 C.2 1 UNK 0.3009 49 H -5.6272 2.8473 -2.2747 H 1 UNK 0.2100 50 H1 -5.6535 -4.2392 1.4789 H 1 UNK 0.2095 51 H2 1.2994 -5.9177 -1.7256 H 1 UNK 0.2095 52 H3 5.2443 1.5486 0.2228 H 1 UNK 0.2447 53 H4 3.1750 0.0902 1.4401 H 1 UNK 0.1499 54 H5 0.9471 1.3754 2.3556 H 1 UNK 0.1488 55 H6 -3.8032 1.7188 1.6848 H 1 UNK 0.1495 56 H7 -3.5032 -0.4029 0.3757 H 1 UNK 0.1496 57 H8 7.3608 1.8975 0.2850 H 1 UNK 0.2412 58 H9 8.0846 3.4040 -0.0531 H 1 UNK 0.2412 59 H10 -8.0457 2.0649 0.4578 H 1 UNK 0.1998 60 H11 -7.5422 3.4266 -0.3587 H 1 UNK 0.1998 61 H12 -7.3155 3.3111 1.2874 H 1 UNK 0.1998 62 H13 -0.9632 -3.3011 2.0168 H 1 UNK 0.1496 63 H14 2.7268 -3.4478 0.0300 H 1 UNK 0.1550 64 H15 -7.8018 -2.5994 -2.7235 H 1 UNK 0.1994 65 H16 -8.8782 -1.4454 -2.1906 H 1 UNK 0.1994 66 H17 -7.9596 -2.2974 -1.0930 H 1 UNK 0.1994 67 H18 4.5118 -3.7907 -0.1308 H 1 UNK 0.1559 68 H19 7.6709 -5.0259 -0.2214 H 1 UNK 0.1465 69 H20 6.0013 -5.3097 -0.0225 H 1 UNK 0.1465 70 H21 3.3038 2.6050 -1.2160 H 1 UNK 0.0694 71 H22 3.0566 2.3277 1.7052 H 1 UNK 0.0628 72 H23 3.6598 4.5331 1.0697 H 1 UNK 0.0329 73 H24 2.5067 4.6493 -0.2393 H 1 UNK 0.0329 74 H25 4.2941 4.9350 -1.8415 H 1 UNK 0.0694 75 H26 4.4607 6.1199 -0.5380 H 1 UNK 0.0694 76 H27 -1.3900 1.2356 0.0908 H 1 UNK 0.0610 77 H28 -1.0354 3.2750 1.4810 H 1 UNK 0.0485 78 H29 -1.1236 2.1734 2.8684 H 1 UNK 0.0485 79 H30 -5.7596 1.5157 0.9909 H 1 UNK 0.0880 80 H31 -5.1207 0.8296 -1.1847 H 1 UNK 0.0652 81 H32 -4.9972 3.8470 1.0252 H 1 UNK 0.0415 82 H33 -5.1770 3.8712 -0.7475 H 1 UNK 0.0415 83 H34 -8.1099 0.6875 -1.2493 H 1 UNK 0.0344 84 H35 -7.1321 -0.2265 -0.0964 H 1 UNK 0.0344 85 H36 -2.9295 -2.4894 2.3641 H 1 UNK 0.0618 86 H37 -6.9369 -0.4262 -3.0861 H 1 UNK 0.0814 87 H38 -5.9762 -1.3227 -1.9260 H 1 UNK 0.0814 88 H39 0.8802 -4.2257 1.0749 H 1 UNK 0.0618 89 H40 -5.2163 -1.9688 1.4842 H 1 UNK 0.0580 90 H41 -4.7007 -2.7320 0.0057 H 1 UNK 0.0580 91 H42 -0.6203 -5.3463 -0.5716 H 1 UNK 0.0580 92 H43 -0.1248 -4.0962 -1.6768 H 1 UNK 0.0580 93 H44 5.2559 -1.0179 -0.6415 H 1 UNK 0.0803 @BOND 1 1 28 2 2 2 33 1 3 3 36 2 4 4 37 2 5 5 38 2 6 6 44 1 7 7 43 2 8 8 45 2 9 9 46 1 10 10 48 2 11 11 24 1 12 11 31 1 13 12 25 1 14 12 38 am 15 13 28 am 16 13 30 1 17 14 27 1 18 14 31 2 19 15 29 1 20 15 37 am 21 16 36 am 22 16 39 1 23 17 31 1 24 18 32 1 25 19 42 1 26 19 43 am 27 20 41 1 28 20 45 am 29 21 40 1 30 22 47 1 31 22 48 am 32 23 48 am 33 24 25 1 34 24 26 1 35 25 28 1 36 26 27 1 37 29 30 1 38 29 36 1 39 32 33 1 40 32 34 1 41 33 35 1 42 34 37 1 43 35 40 1 44 38 41 1 45 39 43 1 46 39 44 1 47 41 47 2 48 42 45 1 49 42 46 1 50 2 49 1 51 6 50 1 52 9 51 1 53 11 52 1 54 12 53 1 55 13 54 1 56 15 55 1 57 16 56 1 58 17 57 1 59 17 58 1 60 18 59 1 61 18 60 1 62 18 61 1 63 19 62 1 64 20 63 1 65 21 64 1 66 21 65 1 67 21 66 1 68 22 67 1 69 23 68 1 70 23 69 1 71 24 70 1 72 25 71 1 73 26 72 1 74 26 73 1 75 27 74 1 76 27 75 1 77 29 76 1 78 30 77 1 79 30 78 1 80 32 79 1 81 33 80 1 82 34 81 1 83 34 82 1 84 35 83 1 85 35 84 1 86 39 85 1 87 40 86 1 88 40 87 1 89 42 88 1 90 44 89 1 91 44 90 1 92 46 91 1 93 46 92 1 94 47 93 1 @MOLECULE FDBD01614 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9695 -0.9024 0.1250 O.2 1 UNK -0.4238 2 O1 4.5285 1.2746 2.1192 O.3 1 UNK -0.3935 3 O2 4.4767 -1.0084 -2.0813 O.3 1 UNK -0.3935 4 N 2.9702 0.2188 -0.0088 N.pl3 1 UNK -0.2807 5 N1 0.8457 1.3360 -0.1731 N.ar 1 UNK -0.1947 6 C 3.8226 1.4183 -0.1618 C.3 1 UNK 0.0395 7 C1 3.6988 -1.0549 0.1801 C.3 1 UNK 0.0395 8 C2 1.6191 0.2839 -0.0276 C.ar 1 UNK 0.2913 9 C3 -0.3462 -0.5548 0.0689 C.ar 1 UNK 0.1647 10 C4 -0.4120 0.8009 -0.1115 C.ar 1 UNK 0.1189 11 C5 3.9551 2.1550 1.1614 C.3 1 UNK 0.0600 12 C6 3.7955 -1.8175 -1.1315 C.3 1 UNK 0.0600 13 C7 -1.2838 -1.6318 0.2046 C.ar 1 UNK 0.0195 14 C8 -1.6165 1.5743 -0.2231 C.ar 1 UNK 0.0041 15 C9 -2.5411 -1.4043 0.7745 C.ar 1 UNK -0.0510 16 C10 -0.9495 -2.9186 -0.2307 C.ar 1 UNK -0.0510 17 C11 -2.2107 2.1089 0.9200 C.ar 1 UNK -0.0524 18 C12 -2.1926 1.7912 -1.4749 C.ar 1 UNK -0.0524 19 C13 -3.4532 -2.4512 0.9078 C.ar 1 UNK -0.0611 20 C14 -1.8616 -3.9655 -0.0975 C.ar 1 UNK -0.0611 21 C15 -3.3810 2.8600 0.8117 C.ar 1 UNK -0.0611 22 C16 -3.3629 2.5424 -1.5833 C.ar 1 UNK -0.0611 23 C17 -3.1135 -3.7317 0.4718 C.ar 1 UNK -0.0617 24 C18 -3.9571 3.0768 -0.4399 C.ar 1 UNK -0.0617 25 H 4.6179 1.7346 2.9685 H 1 UNK 0.2095 26 H1 4.5443 -1.4855 -2.9231 H 1 UNK 0.2095 27 H2 3.3824 2.0721 -0.8854 H 1 UNK 0.0488 28 H3 4.7956 1.1104 -0.4833 H 1 UNK 0.0488 29 H4 3.1783 -1.6543 0.8975 H 1 UNK 0.0488 30 H5 4.6879 -0.8378 0.5258 H 1 UNK 0.0488 31 H6 4.5859 3.0101 1.0356 H 1 UNK 0.0573 32 H7 2.9917 2.4791 1.4957 H 1 UNK 0.0573 33 H8 4.3374 -2.7275 -0.9795 H 1 UNK 0.0573 34 H9 2.8148 -2.0518 -1.4896 H 1 UNK 0.0573 35 H10 -2.7949 -0.4576 1.0977 H 1 UNK 0.0625 36 H11 -0.0240 -3.0941 -0.6522 H 1 UNK 0.0625 37 H12 -1.7844 1.9487 1.8461 H 1 UNK 0.0624 38 H13 -1.7530 1.3959 -2.3208 H 1 UNK 0.0624 39 H14 -4.3793 -2.2783 1.3290 H 1 UNK 0.0618 40 H15 -1.6103 -4.9130 -0.4201 H 1 UNK 0.0618 41 H16 -3.8206 3.2553 1.6576 H 1 UNK 0.0618 42 H17 -3.7892 2.7028 -2.5094 H 1 UNK 0.0618 43 H18 -3.7883 -4.5063 0.5703 H 1 UNK 0.0618 44 H19 -4.8230 3.6326 -0.5201 H 1 UNK 0.0618 @BOND 1 1 8 ar 2 1 9 ar 3 2 11 1 4 3 12 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 8 ar 9 5 10 ar 10 6 11 1 11 7 12 1 12 9 10 ar 13 9 13 1 14 10 14 1 15 13 15 ar 16 13 16 ar 17 14 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 23 ar 24 20 23 ar 25 21 24 ar 26 22 24 ar 27 2 25 1 28 3 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 11 31 1 34 11 32 1 35 12 33 1 36 12 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 @MOLECULE FDBD01615 75 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2702 -0.2044 0.7441 O.3 1 UNK -0.3313 2 O1 0.9204 -4.5733 0.5158 O.3 1 UNK -0.3431 3 O2 1.4346 -2.2573 0.5705 O.3 1 UNK -0.3461 4 O3 5.4262 -2.7511 -0.7656 O.3 1 UNK -0.3865 5 O4 7.2511 -0.5841 -0.1914 O.3 1 UNK -0.3864 6 O5 3.4633 2.1119 0.9481 O.3 1 UNK -0.4604 7 O6 5.8955 2.0141 -0.4953 O.3 1 UNK -0.3829 8 O7 -1.5345 -3.9102 1.8553 O.3 1 UNK -0.3841 9 O8 -2.7345 -2.8513 -0.4213 O.3 1 UNK -0.3864 10 O9 -1.2832 -4.2753 -2.4244 O.3 1 UNK -0.3866 11 O10 -1.2325 1.9248 0.2632 O.2 1 UNK -0.2037 12 O11 1.2242 6.0208 -0.5624 O.3 1 UNK -0.5058 13 O12 -1.3683 5.8230 -0.9137 O.3 1 UNK -0.8282 14 O13 -6.9148 -0.8560 0.1639 O.3 1 UNK -0.4915 15 O14 -4.7804 -1.2319 1.9031 O.3 1 UNK -0.5033 16 C 3.5960 -1.3829 0.0052 C.3 1 UNK 0.1144 17 C1 5.1073 -1.6220 0.0435 C.3 1 UNK 0.1120 18 C2 5.8634 -0.3987 -0.4751 C.3 1 UNK 0.1152 19 C3 5.3727 0.8822 0.1997 C.3 1 UNK 0.1454 20 C4 -0.8223 -2.9627 1.0581 C.3 1 UNK 0.1341 21 C5 0.6631 -3.3100 1.1385 C.3 1 UNK 0.1879 22 C6 -1.3191 -3.0194 -0.3875 C.3 1 UNK 0.1140 23 C7 -0.9548 -4.3538 -1.0394 C.3 1 UNK 0.1095 24 C8 3.8467 0.9714 0.1804 C.3 1 UNK 0.2308 25 C9 0.5440 -4.6350 -0.8637 C.3 1 UNK 0.0873 26 C10 2.8247 -2.5431 0.6263 C.3 1 UNK 0.0796 27 C11 0.9286 -6.0228 -1.3689 C.3 1 UNK -0.0361 28 C12 2.3066 2.7337 0.5814 C.ar 1 UNK 0.1364 29 C13 1.1023 2.0296 0.5997 C.ar 1 UNK 0.0850 30 C14 2.3291 4.0731 0.1897 C.ar 1 UNK 0.0228 31 C15 -0.0802 2.6683 0.2256 C.ar 1 UNK 0.3695 32 C16 1.1480 4.7142 -0.1855 C.ar 1 UNK 0.1355 33 C17 -0.0556 4.0060 -0.1656 C.ar 1 UNK 0.1078 34 C18 -1.3167 4.6540 -0.5569 C.ar 1 UNK -0.1119 35 C19 -2.4243 2.5350 -0.0969 C.ar 1 UNK 0.3627 36 C20 -2.5287 3.8122 -0.4971 C.ar 1 UNK 0.0311 37 C21 -3.5998 1.6439 -0.0263 C.ar 1 UNK 0.0825 38 C22 -3.6428 0.6121 0.9145 C.ar 1 UNK -0.0004 39 C23 -4.6741 1.8290 -0.9001 C.ar 1 UNK -0.0419 40 C24 -4.7533 -0.2293 0.9814 C.ar 1 UNK 0.1593 41 C25 -5.7845 0.9873 -0.8333 C.ar 1 UNK -0.0155 42 C26 -5.8241 -0.0417 0.1075 C.ar 1 UNK 0.1613 43 C27 -6.8894 -2.0303 -0.6450 C.3 1 UNK 0.0790 44 H 4.9476 -3.5288 -0.4385 H 1 UNK 0.2100 45 H1 7.5629 -1.3968 -0.6194 H 1 UNK 0.2100 46 H2 6.8647 1.9752 -0.4937 H 1 UNK 0.2102 47 H3 -1.2144 -3.8686 2.7700 H 1 UNK 0.2101 48 H4 -2.9696 -2.0056 -0.0085 H 1 UNK 0.2100 49 H5 -2.2317 -4.0975 -2.5222 H 1 UNK 0.2100 50 H6 2.0514 6.4610 -0.5622 H 1 UNK 0.2922 51 H7 -4.0571 -1.3515 2.4867 H 1 UNK 0.2923 52 H8 3.3210 -1.2833 -1.0240 H 1 UNK 0.0647 53 H9 5.3999 -1.8006 1.0571 H 1 UNK 0.0647 54 H10 5.6959 -0.2998 -1.5273 H 1 UNK 0.0648 55 H11 5.7084 0.8677 1.2156 H 1 UNK 0.0683 56 H12 -0.9822 -1.9674 1.4168 H 1 UNK 0.0671 57 H13 0.9530 -3.4078 2.1638 H 1 UNK 0.0937 58 H14 -0.8460 -2.2294 -0.9325 H 1 UNK 0.0648 59 H15 -1.4988 -5.1513 -0.5779 H 1 UNK 0.0646 60 H16 3.5000 1.0609 -0.8279 H 1 UNK 0.1084 61 H17 1.0510 -3.8844 -1.4333 H 1 UNK 0.0621 62 H18 3.0283 -3.4415 0.0819 H 1 UNK 0.0587 63 H19 3.1262 -2.6734 1.6446 H 1 UNK 0.0587 64 H20 0.4171 -6.7661 -0.7938 H 1 UNK 0.0255 65 H21 1.9852 -6.1588 -1.2685 H 1 UNK 0.0255 66 H22 0.6532 -6.1165 -2.3986 H 1 UNK 0.0255 67 H23 1.0863 1.0392 0.8891 H 1 UNK 0.0749 68 H24 3.2218 4.5907 0.1775 H 1 UNK 0.0691 69 H25 -3.4472 4.2021 -0.7605 H 1 UNK 0.0701 70 H26 -2.8511 0.4721 1.5615 H 1 UNK 0.0664 71 H27 -4.6461 2.5901 -1.5965 H 1 UNK 0.0628 72 H28 -6.5767 1.1259 -1.4800 H 1 UNK 0.0655 73 H29 -7.7989 -2.5772 -0.5085 H 1 UNK 0.0660 74 H30 -6.0592 -2.6420 -0.3597 H 1 UNK 0.0660 75 H31 -6.7911 -1.7527 -1.6737 H 1 UNK 0.0660 @BOND 1 1 16 1 2 1 24 1 3 2 21 1 4 2 25 1 5 3 21 1 6 3 26 1 7 4 17 1 8 5 18 1 9 6 24 1 10 6 28 1 11 7 19 1 12 8 20 1 13 9 22 1 14 10 23 1 15 11 31 ar 16 11 35 ar 17 12 32 1 18 13 34 0 19 14 42 1 20 14 43 1 21 15 40 1 22 16 17 1 23 16 26 1 24 17 18 1 25 18 19 1 26 19 24 1 27 20 21 1 28 20 22 1 29 22 23 1 30 23 25 1 31 25 27 1 32 28 29 ar 33 28 30 ar 34 29 31 ar 35 30 32 ar 36 31 33 ar 37 32 33 ar 38 33 34 ar 39 34 36 ar 40 35 36 ar 41 35 37 1 42 37 38 ar 43 37 39 ar 44 38 40 ar 45 39 41 ar 46 40 42 ar 47 41 42 ar 48 4 44 1 49 5 45 1 50 7 46 1 51 8 47 1 52 9 48 1 53 10 49 1 54 12 50 1 55 15 51 1 56 16 52 1 57 17 53 1 58 18 54 1 59 19 55 1 60 20 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 24 60 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-0.0614 18 C15 3.0385 3.1054 0.0690 C.ar 1 UNK -0.0614 19 C16 -0.7867 -3.3783 0.6227 C.ar 1 UNK -0.0600 20 C17 1.7949 3.5298 0.5028 C.ar 1 UNK -0.0600 21 C18 -4.5379 -0.7540 -0.5483 C.3 1 UNK -0.0433 22 C19 -5.8479 1.1257 0.1749 C.3 1 UNK -0.0433 23 H -4.0855 0.5094 0.9791 H 1 UNK 0.2028 24 H1 3.4984 -1.0274 1.4844 H 1 UNK 0.0241 25 H2 4.5547 -0.5116 0.1916 H 1 UNK 0.0241 26 H3 3.9433 -2.1482 0.2199 H 1 UNK 0.0241 27 H4 1.9350 -0.5117 -2.4658 H 1 UNK 0.0241 28 H5 3.0146 -1.8418 -2.1220 H 1 UNK 0.0241 29 H6 3.6260 -0.2052 -2.1503 H 1 UNK 0.0241 30 H7 -1.4733 1.7878 0.9839 H 1 UNK 0.0470 31 H8 -2.0677 0.1245 1.0958 H 1 UNK 0.0470 32 H9 -2.2189 0.0134 -1.3134 H 1 UNK 0.0332 33 H10 -1.6666 1.7081 -1.3876 H 1 UNK 0.0332 34 H11 2.3583 -3.3965 -0.4619 H 1 UNK 0.0621 35 H12 4.1692 1.4481 -0.5448 H 1 UNK 0.0621 36 H13 -1.8790 -1.6311 1.0260 H 1 UNK 0.0636 37 H14 -0.1709 2.9403 0.9458 H 1 UNK 0.0636 38 H15 -3.6589 2.4430 -0.2979 H 1 UNK 0.0815 39 H16 -4.0570 1.5050 -1.7396 H 1 UNK 0.0815 40 H17 0.5635 -4.9065 0.1119 H 1 UNK 0.0618 41 H18 3.8107 3.7816 -0.0378 H 1 UNK 0.0618 42 H19 -1.5517 -4.0183 0.8875 H 1 UNK 0.0618 43 H20 1.6399 4.5223 0.7391 H 1 UNK 0.0618 44 H21 -4.9649 -0.6942 -1.5276 H 1 UNK 0.0777 45 H22 -5.1356 -1.3976 0.0628 H 1 UNK 0.0777 46 H23 -3.5450 -1.1471 -0.6156 H 1 UNK 0.0777 47 H24 -6.2915 1.2090 -0.7952 H 1 UNK 0.0777 48 H25 -5.8028 2.0927 0.6307 H 1 UNK 0.0777 49 H26 -6.4386 0.4722 0.7823 H 1 UNK 0.0777 @BOND 1 1 6 1 2 1 7 1 3 1 10 1 4 2 16 1 5 2 21 1 6 2 22 1 7 3 4 1 8 3 5 1 9 3 8 1 10 3 9 1 11 4 6 ar 12 4 12 ar 13 5 7 ar 14 5 13 ar 15 6 14 ar 16 7 15 ar 17 10 11 1 18 11 16 1 19 12 17 ar 20 13 18 ar 21 14 19 ar 22 15 20 ar 23 17 19 ar 24 18 20 ar 25 2 23 1 26 8 24 1 27 8 25 1 28 8 26 1 29 9 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 22 49 1 @MOLECULE FDBD01617 40 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8167 0.6271 0.0500 O.2 1 UNK -0.3879 2 N -0.6010 1.3194 0.0371 N.2 1 UNK -0.0838 3 N1 -5.2888 1.7851 0.4068 N.4 1 UNK 0.2273 4 C 1.7534 0.9280 -0.1550 C.ar 1 UNK 0.0113 5 C1 0.0727 -0.9856 -0.2904 C.ar 1 UNK 0.0113 6 C2 0.3541 0.4555 -0.1088 C.ar 1 UNK 0.1180 7 C3 2.7616 0.3636 0.6379 C.ar 1 UNK -0.0157 8 C4 0.7043 -1.9736 0.4767 C.ar 1 UNK -0.0157 9 C5 2.5341 -0.6917 1.6317 C.ar 1 UNK -0.0534 10 C6 1.6491 -1.6947 1.5636 C.ar 1 UNK -0.0534 11 C7 2.0380 1.9938 -1.0224 C.ar 1 UNK -0.0519 12 C8 -0.8689 -1.3357 -1.2705 C.ar 1 UNK -0.0519 13 C9 4.0582 0.8981 0.5449 C.ar 1 UNK -0.0540 14 C10 0.3553 -3.3162 0.2502 C.ar 1 UNK -0.0540 15 C11 3.3331 2.4992 -1.1098 C.ar 1 UNK -0.0611 16 C12 -1.1892 -2.6735 -1.4894 C.ar 1 UNK -0.0611 17 C13 4.3434 1.9513 -0.3267 C.ar 1 UNK -0.0612 18 C14 -0.5781 -3.6640 -0.7284 C.ar 1 UNK -0.0612 19 C15 -2.8576 1.5791 0.2100 C.3 1 UNK 0.1572 20 C16 -4.1903 0.8476 0.2268 C.3 1 UNK 0.0037 21 C17 -6.5666 1.0872 0.4657 C.3 1 UNK -0.0447 22 H -5.3014 2.4385 -0.3763 H 1 UNK 0.2012 23 H1 -5.1499 2.2835 1.2858 H 1 UNK 0.2012 24 H2 3.1225 -0.6572 2.4788 H 1 UNK 0.0624 25 H3 1.6297 -2.3440 2.3655 H 1 UNK 0.0624 26 H4 1.2856 2.4043 -1.5972 H 1 UNK 0.0624 27 H5 -1.3256 -0.5993 -1.8310 H 1 UNK 0.0624 28 H6 4.8120 0.5057 1.1304 H 1 UNK 0.0624 29 H7 0.7964 -4.0575 0.8168 H 1 UNK 0.0624 30 H8 3.5423 3.2780 -1.7538 H 1 UNK 0.0618 31 H9 -1.8780 -2.9288 -2.2142 H 1 UNK 0.0618 32 H10 5.3040 2.3231 -0.3897 H 1 UNK 0.0618 33 H11 -0.8144 -4.6560 -0.8868 H 1 UNK 0.0618 34 H12 -2.8384 2.2735 -0.6039 H 1 UNK 0.0778 35 H13 -2.7242 2.1139 1.1271 H 1 UNK 0.0778 36 H14 -4.3186 0.3299 -0.7008 H 1 UNK 0.0848 37 H15 -4.1923 0.1544 1.0419 H 1 UNK 0.0848 38 H16 -6.7269 0.5587 -0.4508 H 1 UNK 0.0777 39 H17 -7.3542 1.7968 0.6107 H 1 UNK 0.0777 40 H18 -6.5569 0.3936 1.2804 H 1 UNK 0.0777 @BOND 1 1 2 1 2 1 19 1 3 2 6 2 4 3 20 1 5 3 21 1 6 4 6 ar 7 4 7 ar 8 4 11 ar 9 5 6 ar 10 5 8 ar 11 5 12 ar 12 7 9 ar 13 7 13 ar 14 8 10 ar 15 8 14 ar 16 9 10 ar 17 11 15 ar 18 12 16 ar 19 13 17 ar 20 14 18 ar 21 15 17 ar 22 16 18 ar 23 19 20 1 24 3 22 1 25 3 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE FDBD01618 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.4607 1.5817 1.4400 S.3 1 UNK -0.0857 2 N -0.7495 -0.2095 -0.4383 N.pl3 1 UNK -0.2978 3 N1 3.2170 -3.0328 0.5914 N.4 1 UNK 0.2311 4 N2 3.9305 3.3834 -1.2438 N.1 1 UNK -0.1909 5 C 1.1799 -1.6876 0.1120 C.3 1 UNK 0.0124 6 C1 0.1590 -1.2435 -0.9505 C.3 1 UNK 0.0247 7 C2 2.1989 -2.7207 -0.4058 C.3 1 UNK -0.0283 8 C3 0.4793 -2.2291 1.3634 C.3 1 UNK -0.0561 9 C4 -0.1860 1.0488 -0.1069 C.ar 1 UNK 0.0491 10 C5 -2.1303 -0.5259 -0.3767 C.ar 1 UNK 0.0479 11 C6 -0.8763 1.9591 0.7176 C.ar 1 UNK 0.0342 12 C7 -3.0131 0.2283 0.4214 C.ar 1 UNK 0.0341 13 C8 1.0665 1.4633 -0.6106 C.ar 1 UNK -0.0219 14 C9 -2.6905 -1.5792 -1.1322 C.ar 1 UNK -0.0393 15 C10 3.9764 -1.8325 0.9447 C.3 1 UNK -0.0433 16 C11 4.1168 -4.0769 0.0989 C.3 1 UNK -0.0433 17 C12 -0.3164 3.2089 1.0368 C.ar 1 UNK -0.0450 18 C13 -4.3830 -0.0853 0.4732 C.ar 1 UNK -0.0462 19 C14 1.6163 2.7085 -0.2942 C.ar 1 UNK 0.0536 20 C15 -4.0536 -1.8835 -1.0808 C.ar 1 UNK -0.0599 21 C16 0.9256 3.5811 0.5331 C.ar 1 UNK -0.0432 22 C17 -4.9001 -1.1377 -0.2747 C.ar 1 UNK -0.0606 23 C18 2.8930 3.0809 -0.8181 C.1 1 UNK 0.0992 24 H 2.7482 -3.3778 1.4290 H 1 UNK 0.2028 25 H1 1.7306 -0.8055 0.3642 H 1 UNK 0.0365 26 H2 0.6867 -0.8527 -1.7953 H 1 UNK 0.0472 27 H3 -0.4281 -2.0955 -1.2229 H 1 UNK 0.0472 28 H4 1.6790 -3.6202 -0.6616 H 1 UNK 0.0817 29 H5 2.6900 -2.3010 -1.2588 H 1 UNK 0.0817 30 H6 -0.0712 -3.1111 1.1105 H 1 UNK 0.0235 31 H7 -0.1909 -1.4878 1.7459 H 1 UNK 0.0235 32 H8 1.2109 -2.4663 2.1073 H 1 UNK 0.0235 33 H9 1.5916 0.8275 -1.2311 H 1 UNK 0.0649 34 H10 -2.0748 -2.1412 -1.7406 H 1 UNK 0.0636 35 H11 4.4751 -1.4573 0.0756 H 1 UNK 0.0777 36 H12 4.7004 -2.0762 1.6940 H 1 UNK 0.0777 37 H13 3.3089 -1.0866 1.3228 H 1 UNK 0.0777 38 H14 4.6173 -3.7305 -0.7811 H 1 UNK 0.0777 39 H15 3.5509 -4.9544 -0.1347 H 1 UNK 0.0777 40 H16 4.8400 -4.3091 0.8525 H 1 UNK 0.0777 41 H17 -0.8328 3.8572 1.6517 H 1 UNK 0.0630 42 H18 -5.0116 0.4717 1.0729 H 1 UNK 0.0629 43 H19 -4.4300 -2.6630 -1.6426 H 1 UNK 0.0618 44 H20 1.3300 4.4997 0.7733 H 1 UNK 0.0631 45 H21 -5.9065 -1.3619 -0.2300 H 1 UNK 0.0618 @BOND 1 1 11 1 2 1 12 1 3 2 6 1 4 2 9 1 5 2 10 1 6 3 7 1 7 3 15 1 8 3 16 1 9 4 23 3 10 5 6 1 11 5 7 1 12 5 8 1 13 9 11 ar 14 9 13 ar 15 10 12 ar 16 10 14 ar 17 11 17 ar 18 12 18 ar 19 13 19 ar 20 14 20 ar 21 17 21 ar 22 18 22 ar 23 19 21 ar 24 19 23 1 25 20 22 ar 26 3 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 20 43 1 46 21 44 1 47 22 45 1 @MOLECULE FDBD01619 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.5751 -2.0396 -0.5599 Cl 1 UNK -0.0835 2 O 0.0498 -0.9256 0.0985 O.3 1 UNK -0.3621 3 N -3.6255 -1.1510 0.2681 N.4 1 UNK 0.2369 4 C -4.5788 -2.1443 -0.2457 C.3 1 UNK -0.0318 5 C1 -3.9699 0.2024 -0.1899 C.3 1 UNK -0.0318 6 C2 -6.0049 -1.8263 0.2068 C.3 1 UNK -0.0123 7 C3 -5.3760 0.5972 0.2642 C.3 1 UNK -0.0123 8 C4 -6.4148 -0.4162 -0.2026 C.3 1 UNK -0.0434 9 C5 -2.2617 -1.4951 -0.1334 C.3 1 UNK -0.0079 10 C6 -1.2592 -0.5446 0.5012 C.3 1 UNK 0.0887 11 C7 1.0374 -0.0723 0.6606 C.3 1 UNK 0.1089 12 C8 2.4363 -0.5705 0.3532 C.ar 1 UNK -0.0144 13 C9 0.8088 1.3578 0.2174 C.ar 1 UNK -0.0145 14 C10 3.4554 -0.3099 1.2502 C.ar 1 UNK -0.0544 15 C11 2.6578 -1.2720 -0.8175 C.ar 1 UNK -0.0544 16 C12 1.1863 2.3921 1.0552 C.ar 1 UNK -0.0558 17 C13 0.2273 1.5972 -1.0149 C.ar 1 UNK -0.0558 18 C14 4.7424 -0.7671 0.9663 C.ar 1 UNK -0.0430 19 C15 3.9448 -1.7293 -1.1011 C.ar 1 UNK -0.0430 20 C16 0.9754 3.7093 0.6473 C.ar 1 UNK -0.0614 21 C17 0.0165 2.9144 -1.4229 C.ar 1 UNK -0.0614 22 C18 4.9870 -1.4768 -0.2093 C.ar 1 UNK 0.0410 23 C19 0.3905 3.9703 -0.5918 C.ar 1 UNK -0.0617 24 H -3.6792 -1.1615 1.2866 H 1 UNK 0.2034 25 H1 -4.3046 -3.1124 0.1183 H 1 UNK 0.0814 26 H2 -4.5491 -2.1216 -1.3150 H 1 UNK 0.0814 27 H3 -3.9271 0.2309 -1.2587 H 1 UNK 0.0814 28 H4 -3.2702 0.8924 0.2335 H 1 UNK 0.0814 29 H5 -6.0592 -1.9095 1.2722 H 1 UNK 0.0317 30 H6 -6.6705 -2.5208 -0.2617 H 1 UNK 0.0317 31 H7 -5.6173 1.5565 -0.1437 H 1 UNK 0.0317 32 H8 -5.3895 0.6258 1.3337 H 1 UNK 0.0317 33 H9 -7.3600 -0.1814 0.2405 H 1 UNK 0.0269 34 H10 -6.4870 -0.3722 -1.2693 H 1 UNK 0.0269 35 H11 -2.1820 -1.4300 -1.1984 H 1 UNK 0.0837 36 H12 -2.0472 -2.4908 0.1945 H 1 UNK 0.0837 37 H13 -1.4580 0.4560 0.1785 H 1 UNK 0.0614 38 H14 -1.3396 -0.5892 1.5672 H 1 UNK 0.0614 39 H15 0.9458 -0.0905 1.7265 H 1 UNK 0.0697 40 H16 3.2666 0.2157 2.1180 H 1 UNK 0.0622 41 H17 1.8816 -1.4548 -1.4726 H 1 UNK 0.0622 42 H18 1.6186 2.1916 1.9706 H 1 UNK 0.0621 43 H19 -0.0471 0.8111 -1.6247 H 1 UNK 0.0621 44 H20 5.5136 -0.5802 1.6261 H 1 UNK 0.0632 45 H21 4.1258 -2.2545 -1.9708 H 1 UNK 0.0632 46 H22 1.2521 4.4906 1.2622 H 1 UNK 0.0618 47 H23 -0.4162 3.1076 -2.3397 H 1 UNK 0.0618 48 H24 0.2345 4.9447 -0.8937 H 1 UNK 0.0618 @BOND 1 1 22 1 2 2 10 1 3 2 11 1 4 3 4 1 5 3 5 1 6 3 9 1 7 4 6 1 8 5 7 1 9 6 8 1 10 7 8 1 11 9 10 1 12 11 12 1 13 11 13 1 14 12 14 ar 15 12 15 ar 16 13 16 ar 17 13 17 ar 18 14 18 ar 19 15 19 ar 20 16 20 ar 21 17 21 ar 22 18 22 ar 23 19 22 ar 24 20 23 ar 25 21 23 ar 26 3 24 1 27 4 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 14 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 21 47 1 50 23 48 1 @MOLECULE FDBD01620 73 77 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.3419 -4.3994 -2.0531 Cl 1 UNK -0.0835 2 O -3.8036 3.0033 1.3128 O.2 1 UNK -0.2695 3 N -4.4745 0.1479 -0.2152 N.4 1 UNK 0.2464 4 N1 -0.4428 1.4220 -0.0935 N.4 1 UNK 0.2356 5 N2 -4.8221 2.8814 -0.7467 N.am 1 UNK -0.3244 6 N3 2.7348 -0.0391 -0.6794 N.pl3 1 UNK -0.2994 7 C -3.3625 1.0846 -0.0565 C.3 1 UNK 0.0768 8 C1 -2.5565 1.1621 -1.3592 C.3 1 UNK 0.0422 9 C2 -2.4643 0.6352 1.1028 C.3 1 UNK 0.0422 10 C3 -1.2606 1.9634 -1.1869 C.3 1 UNK -0.0259 11 C4 -1.1721 1.4568 1.1810 C.3 1 UNK -0.0259 12 C5 -5.2682 0.0780 1.0198 C.3 1 UNK -0.0309 13 C6 -3.9771 -1.1796 -0.6028 C.3 1 UNK -0.0309 14 C7 -6.4647 -0.8604 0.8547 C.3 1 UNK -0.0123 15 C8 -5.1312 -2.1591 -0.8208 C.3 1 UNK -0.0123 16 C9 -4.0006 2.4154 0.2522 C.2 1 UNK 0.2622 17 C10 -6.0219 -2.2507 0.4130 C.3 1 UNK -0.0434 18 C11 0.8156 2.1595 0.0174 C.3 1 UNK -0.0304 19 C12 1.6361 2.0897 -1.2743 C.3 1 UNK 0.0036 20 C13 1.9882 0.6735 -1.7285 C.3 1 UNK 0.0221 21 C14 2.1316 -1.2578 -0.2739 C.ar 1 UNK 0.0385 22 C15 4.0064 0.4783 -0.3078 C.ar 1 UNK 0.0372 23 C16 2.0378 -1.6199 1.0802 C.ar 1 UNK -0.0256 24 C17 4.6610 0.1838 0.9131 C.ar 1 UNK -0.0257 25 C18 2.5838 -0.7137 2.1455 C.3 1 UNK -0.0219 26 C19 4.0991 -0.6520 2.0437 C.3 1 UNK -0.0219 27 C20 1.5930 -2.1470 -1.2293 C.ar 1 UNK -0.0217 28 C21 4.7126 1.3090 -1.2190 C.ar 1 UNK -0.0401 29 C22 1.4228 -2.8291 1.4513 C.ar 1 UNK -0.0554 30 C23 5.9642 0.6879 1.1505 C.ar 1 UNK -0.0568 31 C24 0.9856 -3.3467 -0.8539 C.ar 1 UNK 0.0428 32 C25 5.9889 1.8131 -0.9568 C.ar 1 UNK -0.0600 33 C26 0.8994 -3.6875 0.4887 C.ar 1 UNK -0.0430 34 C27 6.6199 1.4973 0.2309 C.ar 1 UNK -0.0614 35 H -5.0828 0.4858 -0.9610 H 1 UNK 0.2044 36 H1 -0.2330 0.4476 -0.3099 H 1 UNK 0.2033 37 H2 -5.2860 3.7432 -0.6406 H 1 UNK 0.1451 38 H3 -4.9465 2.3533 -1.5682 H 1 UNK 0.1451 39 H4 -3.1568 1.6334 -2.1092 H 1 UNK 0.0380 40 H5 -2.2928 0.1650 -1.6441 H 1 UNK 0.0380 41 H6 -2.2106 -0.3950 0.9638 H 1 UNK 0.0380 42 H7 -3.0044 0.7815 2.0148 H 1 UNK 0.0380 43 H8 -0.6996 1.9197 -2.0970 H 1 UNK 0.0817 44 H9 -1.5166 2.9749 -0.9497 H 1 UNK 0.0817 45 H10 -1.4174 2.4716 1.4152 H 1 UNK 0.0817 46 H11 -0.5476 1.0347 1.9405 H 1 UNK 0.0817 47 H12 -5.6236 1.0577 1.2624 H 1 UNK 0.0815 48 H13 -4.6450 -0.3013 1.8026 H 1 UNK 0.0815 49 H14 -3.3423 -1.5548 0.1725 H 1 UNK 0.0815 50 H15 -3.4349 -1.0843 -1.5203 H 1 UNK 0.0815 51 H16 -7.1265 -0.4550 0.1181 H 1 UNK 0.0317 52 H17 -6.9582 -0.9478 1.8001 H 1 UNK 0.0317 53 H18 -4.7303 -3.1280 -1.0337 H 1 UNK 0.0317 54 H19 -5.7235 -1.8058 -1.6389 H 1 UNK 0.0317 55 H20 -6.8855 -2.8385 0.1813 H 1 UNK 0.0269 56 H21 -5.4683 -2.7067 1.2070 H 1 UNK 0.0269 57 H22 1.3920 1.7414 0.8161 H 1 UNK 0.0815 58 H23 0.5818 3.1865 0.2059 H 1 UNK 0.0815 59 H24 2.5483 2.6271 -1.1197 H 1 UNK 0.0332 60 H25 1.0255 2.5123 -2.0447 H 1 UNK 0.0332 61 H26 1.0863 0.1389 -1.9424 H 1 UNK 0.0470 62 H27 2.5999 0.7354 -2.6042 H 1 UNK 0.0470 63 H28 2.3077 -1.0907 3.1081 H 1 UNK 0.0317 64 H29 2.1810 0.2688 2.0134 H 1 UNK 0.0317 65 H30 4.4717 -0.2502 2.9627 H 1 UNK 0.0317 66 H31 4.4129 -1.6547 1.8411 H 1 UNK 0.0317 67 H32 1.6498 -1.9039 -2.2307 H 1 UNK 0.0651 68 H33 4.2621 1.5510 -2.1154 H 1 UNK 0.0636 69 H34 1.3588 -3.0830 2.4495 H 1 UNK 0.0621 70 H35 6.4407 0.4464 2.0335 H 1 UNK 0.0621 71 H36 6.4585 2.4190 -1.6477 H 1 UNK 0.0618 72 H37 0.4498 -4.5723 0.7717 H 1 UNK 0.0632 73 H38 7.5657 1.8577 0.4325 H 1 UNK 0.0618 @BOND 1 1 31 1 2 2 16 2 3 3 7 1 4 3 12 1 5 3 13 1 6 4 10 1 7 4 11 1 8 4 18 1 9 5 16 am 10 6 20 1 11 6 21 1 12 6 22 1 13 7 8 1 14 7 9 1 15 7 16 1 16 8 10 1 17 9 11 1 18 12 14 1 19 13 15 1 20 14 17 1 21 15 17 1 22 18 19 1 23 19 20 1 24 21 23 ar 25 21 27 ar 26 22 24 ar 27 22 28 ar 28 23 25 1 29 23 29 ar 30 24 26 1 31 24 30 ar 32 25 26 1 33 27 31 ar 34 28 32 ar 35 29 33 ar 36 30 34 ar 37 31 33 ar 38 32 34 ar 39 3 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 8 39 1 44 8 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 10 44 1 49 11 45 1 50 11 46 1 51 12 47 1 52 12 48 1 53 13 49 1 54 13 50 1 55 14 51 1 56 14 52 1 57 15 53 1 58 15 54 1 59 17 55 1 60 17 56 1 61 18 57 1 62 18 58 1 63 19 59 1 64 19 60 1 65 20 61 1 66 20 62 1 67 25 63 1 68 25 64 1 69 26 65 1 70 26 66 1 71 27 67 1 72 28 68 1 73 29 69 1 74 30 70 1 75 32 71 1 76 33 72 1 77 34 73 1 @MOLECULE FDBD01621 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4945 1.6099 0.3855 O.3 1 UNK -0.4802 2 O1 3.9967 -0.0477 0.1713 O.3 1 UNK -0.4802 3 O2 -2.9637 5.1256 -0.1042 O.co2 1 UNK -0.5457 4 O3 -4.6828 3.9303 0.7542 O.co2 1 UNK -0.5457 5 O4 5.2913 3.2989 0.2461 O.co2 1 UNK -0.5457 6 O5 5.8914 1.3892 1.3015 O.co2 1 UNK -0.5457 7 C -1.0604 -2.6808 0.0709 C.3 1 UNK 0.0208 8 C1 -0.9730 -3.9745 -0.8160 C.3 1 UNK -0.0393 9 C2 -1.5703 -3.1795 1.4717 C.3 1 UNK -0.0393 10 C3 -0.1018 -5.0793 -0.2155 C.3 1 UNK -0.0520 11 C4 -0.7615 -4.3290 2.0854 C.3 1 UNK -0.0520 12 C5 -0.6329 -5.5135 1.1413 C.3 1 UNK -0.0530 13 C6 -2.1083 -1.6655 -0.4703 C.ar 1 UNK -0.0334 14 C7 0.3155 -1.9639 0.0985 C.ar 1 UNK -0.0367 15 C8 -2.3346 -0.4679 0.2081 C.ar 1 UNK -0.0159 16 C9 0.7161 -1.2659 1.2378 C.ar 1 UNK -0.0543 17 C10 1.1520 -2.0178 -1.0164 C.ar 1 UNK -0.0543 18 C11 -2.8217 -1.9537 -1.6338 C.ar 1 UNK -0.0575 19 C12 -3.2743 0.4416 -0.2770 C.ar 1 UNK 0.1221 20 C13 1.9531 -0.6217 1.2621 C.ar 1 UNK -0.0196 21 C14 2.3889 -1.3736 -0.9922 C.ar 1 UNK -0.0196 22 C15 -3.7614 -1.0441 -2.1188 C.ar 1 UNK -0.0580 23 C16 2.7894 -0.6755 0.1471 C.ar 1 UNK 0.1219 24 C17 -3.9878 0.1534 -1.4404 C.ar 1 UNK -0.0199 25 C18 -2.6963 2.7307 0.0078 C.3 1 UNK 0.1463 26 C19 4.0324 1.3078 -0.2732 C.3 1 UNK 0.1463 27 C20 -1.4566 2.7558 0.9179 C.3 1 UNK -0.0106 28 C21 4.3621 1.3037 -1.7756 C.3 1 UNK -0.0106 29 C22 -2.3612 2.5966 -1.4773 C.3 1 UNK -0.0195 30 C23 2.6855 1.9511 0.0548 C.3 1 UNK -0.0195 31 C24 -3.5603 3.9631 0.2638 C.2 1 UNK 0.0847 32 C25 5.1611 1.9738 0.5099 C.2 1 UNK 0.0847 33 C26 -1.7742 2.7651 2.4090 C.3 1 UNK -0.0613 34 C27 5.6424 0.5576 -2.1340 C.3 1 UNK -0.0613 35 H -0.5655 -3.7038 -1.7676 H 1 UNK 0.0277 36 H1 -1.9654 -4.3675 -0.8911 H 1 UNK 0.0277 37 H2 -2.5819 -3.5092 1.3583 H 1 UNK 0.0277 38 H3 -1.4654 -2.3505 2.1401 H 1 UNK 0.0277 39 H4 0.8971 -4.7135 -0.0998 H 1 UNK 0.0266 40 H5 -0.1177 -5.9225 -0.8741 H 1 UNK 0.0266 41 H6 -1.2500 -4.6539 2.9802 H 1 UNK 0.0266 42 H7 0.2237 -3.9639 2.2880 H 1 UNK 0.0266 43 H8 0.0401 -6.2280 1.5673 H 1 UNK 0.0265 44 H9 -1.6026 -5.9443 1.0038 H 1 UNK 0.0265 45 H10 -1.8068 -0.2548 1.0689 H 1 UNK 0.0657 46 H11 0.0973 -1.2261 2.0627 H 1 UNK 0.0622 47 H12 0.8557 -2.5344 -1.8593 H 1 UNK 0.0622 48 H13 -2.6543 -2.8398 -2.1357 H 1 UNK 0.0621 49 H14 2.2495 -0.1053 2.1050 H 1 UNK 0.0654 50 H15 3.0077 -1.4134 -1.8171 H 1 UNK 0.0654 51 H16 -4.2892 -1.2572 -2.9797 H 1 UNK 0.0619 52 H17 -4.6832 0.8262 -1.7992 H 1 UNK 0.0654 53 H18 -0.8912 3.6352 0.6901 H 1 UNK 0.0305 54 H19 -0.9160 1.8528 0.7250 H 1 UNK 0.0305 55 H20 4.4636 2.3185 -2.0993 H 1 UNK 0.0305 56 H21 3.5606 0.7900 -2.2642 H 1 UNK 0.0305 57 H22 -1.7564 1.7271 -1.6294 H 1 UNK 0.0272 58 H23 -1.8262 3.4645 -1.8020 H 1 UNK 0.0272 59 H24 -3.2664 2.5043 -2.0403 H 1 UNK 0.0272 60 H25 1.9132 1.4672 -0.5058 H 1 UNK 0.0272 61 H26 2.7146 2.9897 -0.2010 H 1 UNK 0.0272 62 H27 2.4857 1.8468 1.1008 H 1 UNK 0.0272 63 H28 -2.3176 3.6541 2.6524 H 1 UNK 0.0231 64 H29 -0.8622 2.7402 2.9681 H 1 UNK 0.0231 65 H30 -2.3657 1.9075 2.6530 H 1 UNK 0.0231 66 H31 6.4771 1.0363 -1.6660 H 1 UNK 0.0231 67 H32 5.7752 0.5667 -3.1957 H 1 UNK 0.0231 68 H33 5.5735 -0.4539 -1.7918 H 1 UNK 0.0231 @BOND 1 1 19 1 2 1 25 1 3 2 23 1 4 2 26 1 5 3 31 ar 6 4 31 ar 7 5 32 ar 8 6 32 ar 9 7 8 1 10 7 9 1 11 7 13 1 12 7 14 1 13 8 10 1 14 9 11 1 15 10 12 1 16 11 12 1 17 13 15 ar 18 13 18 ar 19 14 16 ar 20 14 17 ar 21 15 19 ar 22 16 20 ar 23 17 21 ar 24 18 22 ar 25 19 24 ar 26 20 23 ar 27 21 23 ar 28 22 24 ar 29 25 27 1 30 25 29 1 31 25 31 1 32 26 28 1 33 26 30 1 34 26 32 1 35 27 33 1 36 28 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 20 49 1 52 21 50 1 53 22 51 1 54 24 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 29 57 1 60 29 58 1 61 29 59 1 62 30 60 1 63 30 61 1 64 30 62 1 65 33 63 1 66 33 64 1 67 33 65 1 68 34 66 1 69 34 67 1 70 34 68 1 @MOLECULE FDBD01622 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6501 -0.9429 -0.2528 S.3 1 UNK -0.1309 2 S1 4.8478 -1.1598 1.9333 S.2 1 UNK -0.1011 3 O 0.5819 3.7029 -0.0517 O.2 1 UNK -0.2731 4 O1 -1.7714 2.6984 2.2693 O.co2 1 UNK -0.5433 5 O2 -3.0730 2.9383 0.4033 O.co2 1 UNK -0.5433 6 O3 4.0054 0.6847 -2.3360 O.2 1 UNK -0.2754 7 N -0.3061 1.5310 -0.2618 N.am 1 UNK -0.2532 8 N1 2.7424 1.2932 -0.4867 N.am 1 UNK -0.3015 9 N2 -4.0611 -1.0867 0.4295 N.ar 1 UNK -0.1998 10 C 0.3443 0.5925 -1.1555 C.3 1 UNK 0.1041 11 C1 1.5108 1.6049 -1.2105 C.3 1 UNK 0.1283 12 C2 0.5551 2.5559 -0.4318 C.2 1 UNK 0.2438 13 C3 -1.4324 1.2602 0.4456 C.2 1 UNK 0.0658 14 C4 -1.8767 -0.0092 0.5924 C.2 1 UNK 0.0277 15 C5 -1.1224 -1.2322 0.0765 C.3 1 UNK 0.0246 16 C6 -3.1296 -0.4027 1.3396 C.3 1 UNK 0.1747 17 C7 -2.1686 2.4192 1.1082 C.2 1 UNK 0.0861 18 C8 3.9016 0.8532 -1.1221 C.2 1 UNK 0.2185 19 C9 5.0588 0.6084 -0.1746 C.3 1 UNK 0.0553 20 C10 -3.9753 -2.4135 0.3120 C.ar 1 UNK 0.1715 21 C11 -4.9517 -0.3503 -0.2387 C.ar 1 UNK 0.1715 22 C12 5.0300 -0.8256 0.2758 C.ar 1 UNK -0.0015 23 C13 -4.8415 -3.0854 -0.5387 C.ar 1 UNK 0.0021 24 C14 -5.8428 -0.9687 -1.1042 C.ar 1 UNK 0.0021 25 C15 -5.7836 -2.3510 -1.2524 C.ar 1 UNK -0.0506 26 C16 5.1352 -1.9436 -0.4964 C.ar 1 UNK -0.0511 27 C17 5.0645 -3.1265 0.2947 C.ar 1 UNK -0.0545 28 C18 4.9084 -2.8447 1.6340 C.ar 1 UNK -0.0241 29 H 2.7530 1.3988 0.4921 H 1 UNK 0.1495 30 H1 -0.0581 0.2093 -2.0699 H 1 UNK 0.0644 31 H2 1.9857 1.8372 -2.1407 H 1 UNK 0.0622 32 H3 -1.2043 -2.0088 0.8080 H 1 UNK 0.0425 33 H4 -1.5682 -1.4926 -0.8607 H 1 UNK 0.0425 34 H5 -2.8716 -1.0603 2.1433 H 1 UNK 0.1083 35 H6 -3.5989 0.4768 1.7284 H 1 UNK 0.1083 36 H7 4.9690 1.2528 0.6749 H 1 UNK 0.0412 37 H8 5.9831 0.8112 -0.6740 H 1 UNK 0.0412 38 H9 -3.2681 -2.9371 0.8512 H 1 UNK 0.1376 39 H10 -4.9774 0.6736 -0.1123 H 1 UNK 0.1376 40 H11 -4.7880 -4.1110 -0.6402 H 1 UNK 0.0677 41 H12 -6.5369 -0.4134 -1.6285 H 1 UNK 0.0677 42 H13 -6.4374 -2.8308 -1.8907 H 1 UNK 0.0621 43 H14 5.2511 -1.9346 -1.5218 H 1 UNK 0.0626 44 H15 5.1233 -4.0821 -0.0904 H 1 UNK 0.0623 45 H16 4.8365 -3.5643 2.3703 H 1 UNK 0.0693 @BOND 1 1 10 1 2 1 15 1 3 2 22 ar 4 2 28 ar 5 3 12 2 6 4 17 ar 7 5 17 ar 8 6 18 2 9 7 10 1 10 7 12 am 11 7 13 1 12 8 11 1 13 8 18 am 14 9 16 1 15 9 20 ar 16 9 21 ar 17 10 11 1 18 11 12 1 19 13 14 2 20 13 17 1 21 14 15 1 22 14 16 1 23 18 19 1 24 19 22 1 25 20 23 ar 26 21 24 ar 27 22 26 ar 28 23 25 ar 29 24 25 ar 30 26 27 ar 31 27 28 ar 32 8 29 1 33 10 30 1 34 11 31 1 35 15 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 21 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 28 45 1 @MOLECULE FDBD01623 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.4015 1.7659 0.2174 S.2 1 UNK -0.0881 2 O -1.3207 0.6286 -1.8669 O.2 1 UNK -0.2693 3 O1 2.0422 -1.9038 0.5278 O.3 1 UNK -0.4641 4 O2 4.1600 -1.0721 0.8772 O.2 1 UNK -0.2443 5 N -3.2029 -0.9702 -0.3721 N.4 1 UNK 0.2355 6 N1 0.0882 -0.2537 -0.2082 N.am 1 UNK -0.2795 7 C -1.9037 -1.4626 -0.8239 C.3 1 UNK 0.0524 8 C1 -3.0663 -0.2077 0.8596 C.3 1 UNK -0.0332 9 C2 -1.0229 -0.2353 -1.0470 C.2 1 UNK 0.2652 10 C3 -4.4288 0.3048 1.3193 C.3 1 UNK -0.0154 11 C4 -2.0775 -2.2734 -2.1028 C.3 1 UNK -0.0130 12 C5 1.1081 0.7030 -0.1346 C.ar 1 UNK 0.0578 13 C6 0.9303 2.0789 -0.4107 C.ar 1 UNK -0.0214 14 C7 2.3906 0.3838 0.2179 C.ar 1 UNK 0.1176 15 C8 -4.3107 1.1243 2.5951 C.3 1 UNK -0.0605 16 C9 2.1060 2.7801 -0.2572 C.ar 1 UNK -0.0188 17 C10 -0.3501 2.7092 -0.8153 C.3 1 UNK -0.0374 18 C11 2.9620 -0.8787 0.5658 C.2 1 UNK 0.3474 19 C12 2.4947 -3.2211 0.8588 C.3 1 UNK 0.0820 20 H -3.8224 -1.7636 -0.2073 H 1 UNK 0.2021 21 H1 -3.5904 -0.3610 -1.0926 H 1 UNK 0.2021 22 H2 0.1653 -1.0240 0.4000 H 1 UNK 0.1550 23 H3 -1.4495 -2.1110 -0.1040 H 1 UNK 0.0946 24 H4 -2.4153 0.6243 0.6894 H 1 UNK 0.0814 25 H5 -2.6590 -0.8425 1.6186 H 1 UNK 0.0814 26 H6 -5.0723 -0.5307 1.5003 H 1 UNK 0.0314 27 H7 -4.8296 0.9327 0.5511 H 1 UNK 0.0314 28 H8 -2.5308 -1.6613 -2.8543 H 1 UNK 0.0289 29 H9 -2.7028 -3.1192 -1.9067 H 1 UNK 0.0289 30 H10 -1.1209 -2.6089 -2.4452 H 1 UNK 0.0289 31 H11 -3.9109 0.5123 3.3764 H 1 UNK 0.0232 32 H12 -5.2783 1.4807 2.8810 H 1 UNK 0.0232 33 H13 -3.6599 1.9565 2.4255 H 1 UNK 0.0232 34 H14 2.1955 3.7968 -0.4102 H 1 UNK 0.0697 35 H15 -1.1149 1.9626 -0.8657 H 1 UNK 0.0278 36 H16 -0.2346 3.1668 -1.7756 H 1 UNK 0.0278 37 H17 -0.6244 3.4528 -0.0965 H 1 UNK 0.0278 38 H18 1.6772 -3.9077 0.7865 H 1 UNK 0.0661 39 H19 2.8775 -3.2262 1.8580 H 1 UNK 0.0661 40 H20 3.2676 -3.5140 0.1793 H 1 UNK 0.0661 @BOND 1 1 14 ar 2 1 16 ar 3 2 9 2 4 3 18 1 5 3 19 1 6 4 18 2 7 5 7 1 8 5 8 1 9 6 9 am 10 6 12 1 11 7 9 1 12 7 11 1 13 8 10 1 14 10 15 1 15 12 13 ar 16 12 14 ar 17 13 16 ar 18 13 17 1 19 14 18 1 20 5 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 8 24 1 25 8 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 17 35 1 36 17 36 1 37 17 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @MOLECULE FDBD01624 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.1223 2.1950 0.9683 O.3 1 UNK -0.3856 2 O1 1.5547 -1.7334 0.1485 O.2 1 UNK -0.2855 3 O2 4.5655 1.3293 0.4308 O.2 1 UNK -0.2513 4 N -3.1804 -0.8647 0.0634 N.pl3 1 UNK -0.3298 5 N1 2.0087 0.8598 -0.4720 N.2 1 UNK -0.1754 6 N2 2.9268 -0.1227 -0.3404 N.am 1 UNK -0.1903 7 N3 5.0133 -0.9114 0.2007 N.am 1 UNK -0.3120 8 C -2.9316 1.4632 -0.2385 C.3 1 UNK 0.0975 9 C1 -3.9542 0.3158 -0.3180 C.3 1 UNK 0.0421 10 C2 -1.5934 0.7747 -0.2134 C.2 1 UNK 0.0057 11 C3 -1.8184 -0.6395 0.0223 C.2 1 UNK 0.0390 12 C4 -0.3936 1.3329 -0.3916 C.2 1 UNK -0.0236 13 C5 -0.8035 -1.5032 0.1464 C.2 1 UNK 0.0086 14 C6 -3.8420 -2.1469 0.1577 C.3 1 UNK 0.0008 15 C7 0.7942 0.4565 -0.3013 C.2 1 UNK 0.1289 16 C8 0.5836 -1.0041 0.0158 C.2 1 UNK 0.2074 17 C9 4.1925 0.1986 0.1214 C.2 1 UNK 0.3165 18 H -3.9859 2.6361 0.9459 H 1 UNK 0.2103 19 H1 2.6996 -1.0529 -0.5693 H 1 UNK 0.1788 20 H2 5.9411 -0.8160 0.5158 H 1 UNK 0.1465 21 H3 4.6699 -1.7971 -0.0580 H 1 UNK 0.1465 22 H4 -3.0224 2.1529 -1.0515 H 1 UNK 0.0660 23 H5 -4.7635 0.4780 0.3630 H 1 UNK 0.0492 24 H6 -4.4004 0.2242 -1.2862 H 1 UNK 0.0492 25 H7 -0.2984 2.3420 -0.5858 H 1 UNK 0.0645 26 H8 -0.9855 -2.5022 0.3304 H 1 UNK 0.0675 27 H9 -4.9020 -2.0013 0.1693 H 1 UNK 0.0428 28 H10 -3.5396 -2.6389 1.0585 H 1 UNK 0.0428 29 H11 -3.5740 -2.7494 -0.6850 H 1 UNK 0.0428 @BOND 1 1 8 1 2 2 16 2 3 3 17 2 4 4 9 1 5 4 11 1 6 4 14 1 7 5 6 1 8 5 15 2 9 6 17 am 10 7 17 am 11 8 9 1 12 8 10 1 13 10 11 1 14 10 12 2 15 11 13 2 16 12 15 1 17 13 16 1 18 15 16 1 19 1 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBD01625 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2326 0.4839 1.8181 S.3 1 UNK -0.1427 2 S1 4.3867 2.3384 0.6293 S.3 1 UNK -0.1252 3 N -5.3149 1.7303 -0.4924 N.4 1 UNK 0.2315 4 C -1.2025 -0.0165 0.3741 C.3 1 UNK 0.0553 5 C1 0.1711 0.5615 0.4364 C.ar 1 UNK -0.0301 6 C2 -1.2389 -1.5242 0.1105 C.ar 1 UNK -0.0301 7 C3 -3.8308 0.4710 0.9823 C.3 1 UNK 0.0348 8 C4 -4.0186 1.7518 0.1787 C.3 1 UNK -0.0232 9 C5 0.5610 1.5340 -0.4844 C.ar 1 UNK -0.0562 10 C6 1.0655 0.1300 1.4160 C.ar 1 UNK -0.0562 11 C7 2.7396 1.6436 0.5538 C.ar 1 UNK 0.0079 12 C8 -1.2244 -2.4200 1.1798 C.ar 1 UNK -0.0572 13 C9 -1.2862 -2.0024 -1.1991 C.ar 1 UNK -0.0572 14 C10 1.8452 2.0751 -0.4257 C.ar 1 UNK -0.0480 15 C11 2.3498 0.6712 1.4748 C.ar 1 UNK -0.0480 16 C12 5.0663 0.3832 -1.2477 C.3 1 UNK -0.0439 17 C13 5.0396 1.8924 -1.0066 C.3 1 UNK -0.0017 18 C14 5.9666 -0.3799 -0.2724 C.3 1 UNK -0.0552 19 C15 -1.2572 -3.7936 0.9393 C.ar 1 UNK -0.0615 20 C16 -1.3191 -3.3759 -1.4395 C.ar 1 UNK -0.0615 21 C17 -5.7343 3.0875 -0.8434 C.3 1 UNK -0.0433 22 C18 -5.2601 0.8891 -1.6886 C.3 1 UNK -0.0433 23 C19 -1.3047 -4.2716 -0.3703 C.ar 1 UNK -0.0617 24 C20 6.0330 -1.8587 -0.6228 C.3 1 UNK -0.0653 25 H -6.0016 1.3353 0.1501 H 1 UNK 0.2028 26 H1 -1.6524 0.4168 -0.4947 H 1 UNK 0.0510 27 H2 -4.6099 0.3947 1.7118 H 1 UNK 0.0429 28 H3 -3.8683 -0.3658 0.3166 H 1 UNK 0.0429 29 H4 -3.9737 2.5939 0.8373 H 1 UNK 0.0822 30 H5 -3.2429 1.8251 -0.5546 H 1 UNK 0.0822 31 H6 -0.1008 1.8532 -1.2091 H 1 UNK 0.0621 32 H7 0.7771 -0.5896 2.0972 H 1 UNK 0.0621 33 H8 -1.1894 -2.0665 2.1487 H 1 UNK 0.0621 34 H9 -1.2969 -1.3398 -1.9902 H 1 UNK 0.0621 35 H10 2.1336 2.7947 -1.1069 H 1 UNK 0.0629 36 H11 3.0115 0.3522 2.1996 H 1 UNK 0.0629 37 H12 5.4191 0.2062 -2.2422 H 1 UNK 0.0273 38 H13 4.0692 0.0250 -1.0985 H 1 UNK 0.0273 39 H14 6.0378 2.2687 -1.0895 H 1 UNK 0.0380 40 H15 4.3887 2.3221 -1.7391 H 1 UNK 0.0380 41 H16 5.5763 -0.2736 0.7182 H 1 UNK 0.0263 42 H17 6.9543 0.0268 -0.3358 H 1 UNK 0.0263 43 H18 -1.2463 -4.4563 1.7303 H 1 UNK 0.0618 44 H19 -1.3541 -3.7295 -2.4084 H 1 UNK 0.0618 45 H20 -5.0236 3.5172 -1.5180 H 1 UNK 0.0777 46 H21 -5.7904 3.6840 0.0431 H 1 UNK 0.0777 47 H22 -6.6956 3.0538 -1.3120 H 1 UNK 0.0777 48 H23 -4.5431 1.2902 -2.3742 H 1 UNK 0.0777 49 H24 -6.2238 0.8663 -2.1531 H 1 UNK 0.0777 50 H25 -4.9733 -0.1043 -1.4132 H 1 UNK 0.0777 51 H26 -1.3292 -5.2879 -0.5481 H 1 UNK 0.0618 52 H27 5.0526 -2.2834 -0.5646 H 1 UNK 0.0230 53 H28 6.6802 -2.3598 0.0663 H 1 UNK 0.0230 54 H29 6.4129 -1.9731 -1.6165 H 1 UNK 0.0230 @BOND 1 1 4 1 2 1 7 1 3 2 11 1 4 2 17 1 5 3 8 1 6 3 21 1 7 3 22 1 8 4 5 1 9 4 6 1 10 5 9 ar 11 5 10 ar 12 6 12 ar 13 6 13 ar 14 7 8 1 15 9 14 ar 16 10 15 ar 17 11 14 ar 18 11 15 ar 19 12 19 ar 20 13 20 ar 21 16 17 1 22 16 18 1 23 18 24 1 24 19 23 ar 25 20 23 ar 26 3 25 1 27 4 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 12 33 1 35 13 34 1 36 14 35 1 37 15 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 24 54 1 @MOLECULE FDBD01626 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8590 1.6621 1.1047 O.3 1 UNK -0.3880 2 O1 6.4301 -1.9350 -0.2647 O.2 1 UNK -0.2927 3 O2 -6.6085 -2.2981 -0.6054 O.co2 1 UNK -0.5498 4 O3 -4.6685 -3.0410 0.3131 O.co2 1 UNK -0.5498 5 C -1.4951 1.1636 0.6237 C.3 1 UNK 0.0001 6 C1 -0.8021 0.8109 -0.7159 C.3 1 UNK -0.0264 7 C2 0.7141 1.0526 -0.6728 C.3 1 UNK -0.0156 8 C3 -2.9900 0.9306 0.2427 C.3 1 UNK 0.0721 9 C4 1.3152 0.1324 0.4388 C.3 1 UNK -0.0251 10 C5 -0.9046 0.2634 1.7236 C.3 1 UNK -0.0444 11 C6 -1.6411 1.5572 -1.7499 C.3 1 UNK -0.0465 12 C7 0.6311 0.3800 1.8059 C.3 1 UNK -0.0483 13 C8 -3.0789 1.4966 -1.2005 C.3 1 UNK -0.0232 14 C9 2.8857 0.1876 0.4514 C.3 1 UNK -0.0032 15 C10 -1.3005 2.6493 1.0522 C.3 1 UNK -0.0567 16 C11 -3.4586 -0.5295 0.2822 C.3 1 UNK -0.0184 17 C12 1.3979 0.8029 -1.9907 C.2 1 UNK -0.0801 18 C13 3.4027 -0.1828 -0.9473 C.2 1 UNK -0.0382 19 C14 3.4332 -0.8403 1.4778 C.3 1 UNK -0.0363 20 C15 3.4035 1.5981 0.8193 C.3 1 UNK -0.0553 21 C16 2.6069 0.2343 -2.0933 C.2 1 UNK -0.0616 22 C17 -4.9023 -0.6856 -0.1644 C.3 1 UNK -0.0106 23 C18 4.9394 -1.0476 1.3814 C.3 1 UNK 0.0107 24 C19 4.5285 -0.8862 -1.1559 C.2 1 UNK -0.0155 25 C20 5.3732 -1.3507 -0.0301 C.2 1 UNK 0.1564 26 C21 -5.3523 -2.1249 -0.1260 C.2 1 UNK 0.0418 27 H -3.5977 2.5962 1.1102 H 1 UNK 0.2102 28 H1 -0.7903 -0.2279 -0.9721 H 1 UNK 0.0313 29 H2 0.8824 2.0865 -0.4547 H 1 UNK 0.0349 30 H3 1.0900 -0.8872 0.2050 H 1 UNK 0.0315 31 H4 -1.1627 -0.7534 1.5128 H 1 UNK 0.0272 32 H5 -1.3100 0.5802 2.6618 H 1 UNK 0.0272 33 H6 -1.5806 1.0762 -2.7038 H 1 UNK 0.0269 34 H7 -1.3047 2.5623 -1.8965 H 1 UNK 0.0269 35 H8 0.8836 1.3634 2.1436 H 1 UNK 0.0269 36 H9 0.9795 -0.3691 2.4859 H 1 UNK 0.0269 37 H10 -3.5080 2.4767 -1.1850 H 1 UNK 0.0293 38 H11 -3.6971 0.8772 -1.8162 H 1 UNK 0.0293 39 H12 -1.7051 3.2935 0.2997 H 1 UNK 0.0236 40 H13 -0.2568 2.8522 1.1719 H 1 UNK 0.0236 41 H14 -1.8061 2.8223 1.9792 H 1 UNK 0.0236 42 H15 -3.3676 -0.8928 1.2845 H 1 UNK 0.0297 43 H16 -2.8453 -1.0878 -0.3939 H 1 UNK 0.0297 44 H17 0.9120 1.0832 -2.8569 H 1 UNK 0.0575 45 H18 2.9499 -1.7797 1.3079 H 1 UNK 0.0278 46 H19 3.2295 -0.4516 2.4537 H 1 UNK 0.0278 47 H20 3.0288 2.3107 0.1145 H 1 UNK 0.0238 48 H21 4.4732 1.6025 0.7965 H 1 UNK 0.0238 49 H22 3.0666 1.8568 1.8014 H 1 UNK 0.0238 50 H23 2.9958 0.0835 -3.0373 H 1 UNK 0.0617 51 H24 -4.9956 -0.3209 -1.1660 H 1 UNK 0.0326 52 H25 -5.5191 -0.1280 0.5091 H 1 UNK 0.0326 53 H26 5.2176 -1.8657 2.0125 H 1 UNK 0.0345 54 H27 5.4202 -0.1430 1.6903 H 1 UNK 0.0345 55 H28 4.8117 -1.1083 -2.1231 H 1 UNK 0.0655 @BOND 1 1 8 1 2 2 25 2 3 3 26 ar 4 4 26 ar 5 5 6 1 6 5 8 1 7 5 10 1 8 5 15 1 9 6 7 1 10 6 11 1 11 7 9 1 12 7 17 1 13 8 13 1 14 8 16 1 15 9 12 1 16 9 14 1 17 10 12 1 18 11 13 1 19 14 18 1 20 14 19 1 21 14 20 1 22 16 22 1 23 17 21 2 24 18 21 1 25 18 24 2 26 19 23 1 27 22 26 1 28 23 25 1 29 24 25 1 30 1 27 1 31 6 28 1 32 7 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 24 55 1 @MOLECULE FDBD01627 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2785 1.8122 0.9693 N.4 1 UNK 0.2311 2 C -0.3822 0.1787 -0.7871 C.3 1 UNK 0.0102 3 C1 0.7302 1.1352 -0.3299 C.3 1 UNK -0.0348 4 C2 2.0864 0.8516 -0.9972 C.3 1 UNK -0.0028 5 C3 -0.0377 -1.2749 -0.5102 C.ar 1 UNK -0.0368 6 C4 -1.7611 0.6771 -0.3643 C.ar 1 UNK -0.0368 7 C5 -0.0854 -1.8429 0.7727 C.ar 1 UNK -0.0433 8 C6 -2.4787 0.2959 0.7868 C.ar 1 UNK -0.0433 9 C7 3.1661 1.8267 -0.4857 C.3 1 UNK -0.0298 10 C8 -0.5799 -1.0573 1.9534 C.3 1 UNK -0.0234 11 C9 -2.0596 -0.7314 1.8147 C.3 1 UNK -0.0234 12 C10 2.0057 0.9531 -2.5246 C.3 1 UNK -0.0576 13 C11 0.4014 -2.0768 -1.5832 C.ar 1 UNK -0.0577 14 C12 -2.3407 1.6495 -1.2185 C.ar 1 UNK -0.0577 15 C13 0.2992 -3.1835 0.9560 C.ar 1 UNK -0.0583 16 C14 -3.7541 0.8689 1.0116 C.ar 1 UNK -0.0583 17 C15 0.7778 -3.4059 -1.3903 C.ar 1 UNK -0.0615 18 C16 -3.5916 2.2105 -0.9682 C.ar 1 UNK -0.0615 19 C17 0.7282 -3.9597 -0.1182 C.ar 1 UNK -0.0615 20 C18 -4.3036 1.8153 0.1502 C.ar 1 UNK -0.0615 21 C19 4.2754 2.7853 1.4178 C.3 1 UNK -0.0433 22 C20 3.6258 0.4724 1.4451 C.3 1 UNK -0.0433 23 H 2.3735 2.0710 1.3623 H 1 UNK 0.2028 24 H1 -0.4485 0.1895 -1.8550 H 1 UNK 0.0397 25 H2 0.8461 1.0400 0.7295 H 1 UNK 0.0279 26 H3 0.4363 2.1237 -0.6153 H 1 UNK 0.0279 27 H4 2.3526 -0.1511 -0.7351 H 1 UNK 0.0350 28 H5 4.1094 1.5478 -0.9068 H 1 UNK 0.0817 29 H6 2.8832 2.8148 -0.7831 H 1 UNK 0.0817 30 H7 -0.0261 -0.1444 2.0222 H 1 UNK 0.0316 31 H8 -0.4435 -1.6478 2.8352 H 1 UNK 0.0316 32 H9 -2.5628 -1.6441 1.5725 H 1 UNK 0.0316 33 H10 -2.3186 -0.2851 2.7520 H 1 UNK 0.0316 34 H11 1.7400 1.9517 -2.8021 H 1 UNK 0.0234 35 H12 1.2646 0.2726 -2.8886 H 1 UNK 0.0234 36 H13 2.9562 0.7058 -2.9492 H 1 UNK 0.0234 37 H14 0.4453 -1.6719 -2.5314 H 1 UNK 0.0621 38 H15 -1.8177 1.9524 -2.0550 H 1 UNK 0.0621 39 H16 0.2630 -3.5981 1.9003 H 1 UNK 0.0620 40 H17 -4.2940 0.5756 1.8408 H 1 UNK 0.0620 41 H18 1.0923 -3.9760 -2.1910 H 1 UNK 0.0618 42 H19 -3.9837 2.9152 -1.6121 H 1 UNK 0.0618 43 H20 1.0078 -4.9418 0.0309 H 1 UNK 0.0618 44 H21 -5.2336 2.2182 0.3445 H 1 UNK 0.0618 45 H22 5.2321 2.5279 1.0136 H 1 UNK 0.0777 46 H23 4.3259 2.7774 2.4866 H 1 UNK 0.0777 47 H24 3.9970 3.7621 1.0811 H 1 UNK 0.0777 48 H25 4.5742 0.1852 1.0413 H 1 UNK 0.0777 49 H26 2.8776 -0.2237 1.1281 H 1 UNK 0.0777 50 H27 3.6795 0.4762 2.5137 H 1 UNK 0.0777 @BOND 1 1 9 1 2 1 21 1 3 1 22 1 4 2 3 1 5 2 5 1 6 2 6 1 7 3 4 1 8 4 9 1 9 4 12 1 10 5 7 ar 11 5 13 ar 12 6 8 ar 13 6 14 ar 14 7 10 1 15 7 15 ar 16 8 11 1 17 8 16 ar 18 10 11 1 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 20 ar 23 17 19 ar 24 18 20 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 22 49 1 52 22 50 1 @MOLECULE FDBD01628 33 36 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.0803 4.8719 0.0861 Br 1 UNK -0.0423 2 Cl -1.3715 -1.3821 -2.2465 Cl 1 UNK -0.0829 3 S 1.9423 2.3170 -0.2569 S.2 1 UNK -0.0124 4 N 2.2656 -0.3079 0.0469 N.ar 1 UNK -0.1179 5 N1 -0.2993 -1.6152 1.1550 N.2 1 UNK -0.2700 6 N2 3.0942 -2.3278 0.3730 N.ar 1 UNK -0.2191 7 N3 3.9598 -1.6355 -0.4371 N.ar 1 UNK -0.1078 8 C 1.3810 0.7615 0.1157 C.ar 1 UNK 0.2653 9 C1 0.0422 0.7064 0.4579 C.ar 1 UNK 0.0813 10 C2 2.1036 -1.5195 0.6853 C.ar 1 UNK 0.3036 11 C3 -0.7464 -0.5176 0.6520 C.2 1 UNK 0.0817 12 C4 1.0429 -1.7476 1.6948 C.3 1 UNK 0.1443 13 C5 3.4733 -0.4259 -0.5953 C.ar 1 UNK 0.3009 14 C6 -2.1662 -0.5011 0.2108 C.ar 1 UNK 0.0191 15 C7 -0.4844 2.0485 0.5094 C.ar 1 UNK -0.0248 16 C8 0.4371 3.0088 0.1529 C.ar 1 UNK 0.0618 17 C9 4.1211 0.5969 -1.4425 C.3 1 UNK 0.0426 18 C10 -2.5381 -0.8761 -1.0777 C.ar 1 UNK 0.0501 19 C11 -3.1298 -0.0971 1.1315 C.ar 1 UNK -0.0512 20 C12 -3.8827 -0.8470 -1.4479 C.ar 1 UNK -0.0427 21 C13 -4.4744 -0.0679 0.7611 C.ar 1 UNK -0.0611 22 C14 -4.8508 -0.4428 -0.5285 C.ar 1 UNK -0.0603 23 H 3.1962 -3.2616 0.6676 H 1 UNK 0.1947 24 H1 1.1551 -2.7362 2.0884 H 1 UNK 0.0637 25 H2 1.1569 -0.9986 2.4504 H 1 UNK 0.0637 26 H3 -1.4543 2.2674 0.7856 H 1 UNK 0.0643 27 H4 3.5452 1.4983 -1.4167 H 1 UNK 0.0354 28 H5 4.1805 0.2404 -2.4496 H 1 UNK 0.0354 29 H6 5.1066 0.7926 -1.0747 H 1 UNK 0.0354 30 H7 -2.8499 0.1800 2.0854 H 1 UNK 0.0625 31 H8 -4.1613 -1.1245 -2.4020 H 1 UNK 0.0632 32 H9 -5.1906 0.2311 1.4413 H 1 UNK 0.0618 33 H10 -5.8455 -0.4212 -0.8025 H 1 UNK 0.0618 @BOND 1 1 16 1 2 2 18 1 3 3 8 ar 4 3 16 ar 5 4 8 1 6 4 10 ar 7 4 13 ar 8 5 11 2 9 5 12 1 10 6 7 ar 11 6 10 ar 12 7 13 ar 13 8 9 ar 14 9 11 1 15 9 15 ar 16 10 12 1 17 11 14 1 18 13 17 1 19 14 18 ar 20 14 19 ar 21 15 16 ar 22 18 20 ar 23 19 21 ar 24 20 22 ar 25 21 22 ar 26 6 23 1 27 12 24 1 28 12 25 1 29 15 26 1 30 17 27 1 31 17 28 1 32 17 29 1 33 19 30 1 34 20 31 1 35 21 32 1 36 22 33 1 @MOLECULE FDBD01629 43 43 0 0 0 SMALL GASTEIGER @ATOM 1 Br 3.4870 3.4500 0.3086 Br 1 UNK -0.0484 2 O 2.3389 -2.4492 -0.3922 O.3 1 UNK -0.4943 3 O1 -0.1524 -1.6518 -0.6703 O.2 1 UNK -0.2701 4 N -4.3427 0.0979 -0.0443 N.4 1 UNK 0.2359 5 N1 -0.7044 0.1037 0.7420 N.am 1 UNK -0.3062 6 N2 5.5492 1.0958 -0.1134 N.pl3 1 UNK -0.3570 7 C -2.9340 0.4641 -0.1879 C.3 1 UNK -0.0160 8 C1 -4.8392 0.4843 1.2759 C.3 1 UNK -0.0348 9 C2 -5.1433 0.7250 -1.0952 C.3 1 UNK -0.0348 10 C3 -2.0976 -0.2211 0.8827 C.3 1 UNK 0.0520 11 C4 -6.2820 0.0466 1.4398 C.3 1 UNK -0.0245 12 C5 -4.6224 0.3197 -2.4607 C.3 1 UNK -0.0245 13 C6 0.1672 -0.6503 -0.0352 C.2 1 UNK 0.2478 14 C7 1.5822 -0.1983 -0.0563 C.ar 1 UNK 0.0794 15 C8 2.5943 -1.1198 -0.2334 C.ar 1 UNK 0.1340 16 C9 1.8367 1.1495 0.1042 C.ar 1 UNK -0.0303 17 C10 3.9164 -0.6759 -0.2508 C.ar 1 UNK 0.0025 18 C11 4.1987 0.6808 -0.0907 C.ar 1 UNK 0.0422 19 C12 3.1589 1.5934 0.0868 C.ar 1 UNK 0.0394 20 C13 2.2885 -3.2444 0.7903 C.3 1 UNK 0.0788 21 H -4.4245 -0.9146 -0.1365 H 1 UNK 0.2034 22 H1 -0.3532 0.8923 1.2154 H 1 UNK 0.1492 23 H2 6.2658 0.4328 -0.2402 H 1 UNK 0.1424 24 H3 5.7735 2.0480 -0.0025 H 1 UNK 0.1424 25 H4 -2.8333 1.5248 -0.0892 H 1 UNK 0.0830 26 H5 -2.5898 0.1509 -1.1514 H 1 UNK 0.0830 27 H6 -4.7782 1.5475 1.3795 H 1 UNK 0.0812 28 H7 -4.2423 0.0100 2.0267 H 1 UNK 0.0812 29 H8 -5.0860 1.7889 -0.9962 H 1 UNK 0.0812 30 H9 -6.1595 0.4041 -0.9992 H 1 UNK 0.0812 31 H10 -2.4348 0.0986 1.8466 H 1 UNK 0.0515 32 H11 -2.2110 -1.2796 0.7749 H 1 UNK 0.0515 33 H12 -6.8848 0.5176 0.6916 H 1 UNK 0.0281 34 H13 -6.6325 0.3295 2.4104 H 1 UNK 0.0281 35 H14 -6.3467 -1.0161 1.3330 H 1 UNK 0.0281 36 H15 -3.6059 0.6377 -2.5635 H 1 UNK 0.0281 37 H16 -5.2186 0.7797 -3.2208 H 1 UNK 0.0281 38 H17 -4.6751 -0.7443 -2.5612 H 1 UNK 0.0281 39 H18 1.0611 1.8176 0.2349 H 1 UNK 0.0638 40 H19 4.6858 -1.3511 -0.3821 H 1 UNK 0.0673 41 H20 2.0819 -4.2610 0.5280 H 1 UNK 0.0660 42 H21 1.5161 -2.8781 1.4338 H 1 UNK 0.0660 43 H22 3.2297 -3.1909 1.2965 H 1 UNK 0.0660 @BOND 1 1 19 1 2 2 15 1 3 2 20 1 4 3 13 2 5 4 7 1 6 4 8 1 7 4 9 1 8 5 10 1 9 5 13 am 10 6 18 1 11 7 10 1 12 8 11 1 13 9 12 1 14 13 14 1 15 14 15 ar 16 14 16 ar 17 15 17 ar 18 16 19 ar 19 17 18 ar 20 18 19 ar 21 4 21 1 22 5 22 1 23 6 23 1 24 6 24 1 25 7 25 1 26 7 26 1 27 8 27 1 28 8 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 11 33 1 34 11 34 1 35 11 35 1 36 12 36 1 37 12 37 1 38 12 38 1 39 16 39 1 40 17 40 1 41 20 41 1 42 20 42 1 43 20 43 1 @MOLECULE FDBD01630 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 Br -3.6026 -3.0136 0.1375 Br 1 UNK -0.0483 2 Br1 -4.8596 2.5020 -0.1898 Br 1 UNK -0.0502 3 N 1.0426 0.0236 -0.4349 N.4 1 UNK 0.2385 4 N1 -0.6784 -1.8916 0.4127 N.pl3 1 UNK -0.3568 5 C 2.4384 0.4257 -0.2729 C.3 1 UNK -0.0208 6 C1 2.8458 0.3109 1.2002 C.3 1 UNK -0.0096 7 C2 3.3365 -0.4394 -1.1639 C.3 1 UNK -0.0096 8 C3 4.3224 0.6500 1.3973 C.3 1 UNK -0.0480 9 C4 4.8123 -0.0987 -0.9641 C.3 1 UNK -0.0480 10 C5 5.2197 -0.2009 0.5030 C.3 1 UNK -0.0527 11 C6 0.1727 0.8426 0.4091 C.3 1 UNK -0.0041 12 C7 0.6391 0.1281 -1.8370 C.3 1 UNK -0.0425 13 C8 -1.2749 0.4542 0.2662 C.ar 1 UNK 0.0198 14 C9 -1.6589 -0.8808 0.2717 C.ar 1 UNK 0.0470 15 C10 -2.2183 1.4652 0.1297 C.ar 1 UNK -0.0377 16 C11 -3.0076 -1.2105 0.1383 C.ar 1 UNK 0.0400 17 C12 -3.5671 1.1355 -0.0037 C.ar 1 UNK 0.0195 18 C13 -3.9617 -0.2024 0.0006 C.ar 1 UNK -0.0320 19 H 0.9519 -0.9499 -0.1441 H 1 UNK 0.2037 20 H1 0.2707 -1.6472 0.5061 H 1 UNK 0.1424 21 H2 -0.9454 -2.8392 0.4173 H 1 UNK 0.1424 22 H3 2.5536 1.4463 -0.5730 H 1 UNK 0.0851 23 H4 2.6711 -0.6910 1.5328 H 1 UNK 0.0320 24 H5 2.2618 1.0058 1.7667 H 1 UNK 0.0320 25 H6 3.0760 -0.2721 -2.1881 H 1 UNK 0.0320 26 H7 3.1882 -1.4651 -0.8976 H 1 UNK 0.0320 27 H8 4.5852 0.4750 2.4197 H 1 UNK 0.0267 28 H9 4.4672 1.6773 1.1354 H 1 UNK 0.0267 29 H10 4.9869 0.9008 -1.3040 H 1 UNK 0.0267 30 H11 5.3960 -0.8002 -1.5228 H 1 UNK 0.0267 31 H12 5.1491 -1.2228 0.8123 H 1 UNK 0.0265 32 H13 6.2229 0.1591 0.5970 H 1 UNK 0.0265 33 H14 0.2849 1.8690 0.1284 H 1 UNK 0.0868 34 H15 0.4586 0.6883 1.4286 H 1 UNK 0.0868 35 H16 0.7283 1.1446 -2.1590 H 1 UNK 0.0778 36 H17 -0.3770 -0.1910 -1.9405 H 1 UNK 0.0778 37 H18 1.2708 -0.4929 -2.4372 H 1 UNK 0.0778 38 H19 -1.9229 2.4540 0.1270 H 1 UNK 0.0634 39 H20 -4.9596 -0.4464 -0.0981 H 1 UNK 0.0640 @BOND 1 1 16 1 2 2 17 1 3 3 5 1 4 3 11 1 5 3 12 1 6 4 14 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 9 10 1 13 11 13 1 14 13 14 ar 15 13 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 18 ar 20 3 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 15 38 1 40 18 39 1 @MOLECULE FDBD01631 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.1849 -0.9634 -0.0734 O.3 1 UNK -0.4260 2 O1 -4.2128 -2.5912 0.3339 O.3 1 UNK -0.4260 3 O2 4.2098 -2.9741 -0.7705 O.2 1 UNK -0.2507 4 O3 -5.2237 -1.1517 -1.2106 O.2 1 UNK -0.2507 5 N -0.9093 2.3569 -0.9955 N.ar 1 UNK -0.2589 6 C 0.0186 1.1039 0.8574 C.3 1 UNK 0.0513 7 C1 1.3839 0.5571 0.6112 C.ar 1 UNK -0.0339 8 C2 -1.1408 0.0919 0.7138 C.ar 1 UNK -0.0339 9 C3 -0.2908 2.4565 0.1765 C.ar 1 UNK 0.0530 10 C4 2.0619 -0.1112 1.6307 C.ar 1 UNK -0.0542 11 C5 -2.2142 0.2203 1.5526 C.ar 1 UNK -0.0542 12 C6 1.9832 0.7150 -0.6384 C.ar 1 UNK -0.0542 13 C7 -1.0314 -0.8791 -0.2444 C.ar 1 UNK -0.0542 14 C8 0.0919 3.5874 0.8288 C.ar 1 UNK -0.0395 15 C9 3.3395 -0.6217 1.4004 C.ar 1 UNK -0.0189 16 C10 -3.2599 -0.6938 1.4233 C.ar 1 UNK -0.0189 17 C11 3.2607 0.2042 -0.8686 C.ar 1 UNK -0.0189 18 C12 -2.0772 -1.7930 -0.3738 C.ar 1 UNK -0.0189 19 C13 3.9388 -0.4640 0.1507 C.ar 1 UNK 0.1316 20 C14 -3.1914 -1.7004 0.4601 C.ar 1 UNK 0.1316 21 C15 -0.2010 4.7871 0.1900 C.ar 1 UNK -0.0586 22 C16 -1.1773 3.5429 -1.5865 C.ar 1 UNK 0.0279 23 C17 -0.8475 4.7731 -1.0410 C.ar 1 UNK -0.0436 24 C18 5.1966 -2.2830 -0.5543 C.2 1 UNK 0.3092 25 C19 -5.2132 -2.1933 -0.5681 C.2 1 UNK 0.3092 26 C20 6.6092 -2.7395 -0.7684 C.3 1 UNK 0.0336 27 C21 -6.2883 -3.2370 -0.6359 C.3 1 UNK 0.0336 28 H 0.0706 1.3230 1.9034 H 1 UNK 0.0461 29 H1 1.6184 -0.2280 2.5552 H 1 UNK 0.0622 30 H2 -2.2491 0.9711 2.2598 H 1 UNK 0.0622 31 H3 1.4816 1.2096 -1.3925 H 1 UNK 0.0622 32 H4 -0.1998 -0.9335 -0.8532 H 1 UNK 0.0622 33 H5 0.5707 3.5566 1.7425 H 1 UNK 0.0636 34 H6 3.8413 -1.1161 2.1546 H 1 UNK 0.0654 35 H7 -4.0843 -0.6253 2.0403 H 1 UNK 0.0654 36 H8 3.7041 0.3207 -1.7932 H 1 UNK 0.0654 37 H9 -2.0265 -2.5376 -1.0865 H 1 UNK 0.0654 38 H10 0.0604 5.6844 0.6277 H 1 UNK 0.0619 39 H11 -1.6570 3.5312 -2.5001 H 1 UNK 0.0829 40 H12 -1.0745 5.6515 -1.5329 H 1 UNK 0.0633 41 H13 7.2826 -1.9505 -0.5059 H 1 UNK 0.0342 42 H14 6.7480 -2.9995 -1.7970 H 1 UNK 0.0342 43 H15 6.8047 -3.5941 -0.1550 H 1 UNK 0.0342 44 H16 -6.0418 -4.0461 0.0194 H 1 UNK 0.0342 45 H17 -6.3685 -3.6019 -1.6386 H 1 UNK 0.0342 46 H18 -7.2216 -2.8076 -0.3369 H 1 UNK 0.0342 @BOND 1 1 19 1 2 1 24 1 3 2 20 1 4 2 25 1 5 3 24 2 6 4 25 2 7 5 9 ar 8 5 22 ar 9 6 7 1 10 6 8 1 11 6 9 1 12 7 10 ar 13 7 12 ar 14 8 11 ar 15 8 13 ar 16 9 14 ar 17 10 15 ar 18 11 16 ar 19 12 17 ar 20 13 18 ar 21 14 21 ar 22 15 19 ar 23 16 20 ar 24 17 19 ar 25 18 20 ar 26 21 23 ar 27 22 23 ar 28 24 26 1 29 25 27 1 30 6 28 1 31 10 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE FDBD01632 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1574 2.4045 -0.3191 N.4 1 UNK 0.2256 2 C -0.2549 0.8788 -0.2675 C.3 1 UNK 0.0609 3 C1 0.7467 -1.4151 -1.1382 C.3 1 UNK 0.0098 4 C2 -0.2385 0.8258 -1.8340 C.3 1 UNK -0.0335 5 C3 0.3511 -0.5249 -2.3402 C.3 1 UNK -0.0409 6 C4 -1.0637 -0.3589 0.1675 C.ar 1 UNK -0.0281 7 C5 1.2067 0.6361 0.1576 C.ar 1 UNK -0.0281 8 C6 -0.5176 -1.5828 -0.3071 C.ar 1 UNK -0.0358 9 C7 1.7331 -0.5964 -0.3170 C.ar 1 UNK -0.0358 10 C8 -0.8384 2.2152 0.1998 C.3 1 UNK -0.0199 11 C9 -2.2124 -0.3778 0.9519 C.ar 1 UNK -0.0573 12 C10 2.0047 1.4702 0.9337 C.ar 1 UNK -0.0573 13 C11 -1.1135 -2.8008 -0.0037 C.ar 1 UNK -0.0577 14 C12 3.0347 -0.9827 -0.0221 C.ar 1 UNK -0.0577 15 C13 -2.8108 -1.6045 1.2541 C.ar 1 UNK -0.0615 16 C14 3.3144 1.0799 1.2275 C.ar 1 UNK -0.0615 17 C15 -2.2666 -2.8053 0.7802 C.ar 1 UNK -0.0615 18 C16 3.8252 -0.1355 0.7536 C.ar 1 UNK -0.0615 19 C17 -2.7428 3.6741 0.1231 C.3 1 UNK -0.0448 20 H -2.7505 1.6389 0.0009 H 1 UNK 0.2011 21 H1 -2.0967 2.4224 -1.3371 H 1 UNK 0.2011 22 H2 1.1591 -2.3588 -1.4285 H 1 UNK 0.0397 23 H3 0.3611 1.6305 -2.2052 H 1 UNK 0.0279 24 H4 -1.2441 0.9135 -2.1889 H 1 UNK 0.0279 25 H5 -0.3830 -1.0326 -2.9303 H 1 UNK 0.0275 26 H6 1.2207 -0.3280 -2.9318 H 1 UNK 0.0275 27 H7 -0.8776 2.2258 1.2690 H 1 UNK 0.0826 28 H8 -0.2129 3.0058 -0.1587 H 1 UNK 0.0826 29 H9 -2.6177 0.5027 1.3062 H 1 UNK 0.0621 30 H10 1.6345 2.3659 1.2881 H 1 UNK 0.0621 31 H11 -0.7105 -3.6848 -0.3517 H 1 UNK 0.0621 32 H12 3.4091 -1.8791 -0.3703 H 1 UNK 0.0621 33 H13 -3.6644 -1.6258 1.8337 H 1 UNK 0.0618 34 H14 3.9127 1.6950 1.8009 H 1 UNK 0.0618 35 H15 -2.7231 -3.7010 1.0133 H 1 UNK 0.0618 36 H16 4.7949 -0.4061 0.9806 H 1 UNK 0.0618 37 H17 -2.8172 3.6799 1.1905 H 1 UNK 0.0777 38 H18 -3.7180 3.7848 -0.3030 H 1 UNK 0.0777 39 H19 -2.1203 4.4840 -0.1955 H 1 UNK 0.0777 @BOND 1 1 10 1 2 1 19 1 3 2 4 1 4 2 6 1 5 2 7 1 6 2 10 1 7 3 5 1 8 3 8 1 9 3 9 1 10 4 5 1 11 6 8 ar 12 6 11 ar 13 7 9 ar 14 7 12 ar 15 8 13 ar 16 9 14 ar 17 11 15 ar 18 12 16 ar 19 13 17 ar 20 14 18 ar 21 15 17 ar 22 16 18 ar 23 1 20 1 24 1 21 1 25 3 22 1 26 4 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 10 27 1 31 10 28 1 32 11 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 19 38 1 42 19 39 1 @MOLECULE FDBD01633 93 93 0 0 0 SMALL USER_CHARGES @ATOM 1 O 7.5665 -4.0727 1.1540 O.3 1 UNK -0.3862 2 O1 11.3576 -2.2504 -1.4976 O.2 1 UNK -0.2755 3 O2 1.8765 2.6800 1.1798 O.3 1 UNK -0.4882 4 O3 -0.3011 2.4753 -0.5220 O.3 1 UNK -0.4915 5 O4 13.9824 -5.4933 0.3157 O.2 1 UNK -0.2754 6 O5 5.4250 3.0769 -0.9626 O.3 1 UNK -0.3829 7 N 6.6526 -0.9450 -0.6242 N.4 1 UNK 0.2226 8 N1 12.6599 -2.3794 0.3477 N.am 1 UNK -0.3141 9 N2 15.3199 -4.0198 1.3613 N.am 1 UNK -0.3288 10 C 3.9827 -2.2089 -0.1189 C.3 1 UNK -0.0296 11 C1 5.2451 -2.4320 0.7357 C.3 1 UNK -0.0040 12 C2 6.5009 -2.3291 -0.1510 C.3 1 UNK 0.0024 13 C3 7.7480 -2.7450 0.6525 C.3 1 UNK 0.0982 14 C4 3.8564 -3.3035 -1.2002 C.3 1 UNK -0.0434 15 C5 8.9802 -2.7076 -0.2725 C.3 1 UNK -0.0102 16 C6 10.2848 -2.7977 0.5469 C.3 1 UNK 0.0404 17 C7 2.7399 -2.1866 0.7914 C.3 1 UNK -0.0243 18 C8 10.4326 -4.2095 1.1571 C.3 1 UNK -0.0355 19 C9 3.6926 -4.6959 -0.5598 C.3 1 UNK -0.0624 20 C10 2.6611 -3.0097 -2.1264 C.3 1 UNK -0.0624 21 C11 11.4806 -2.4486 -0.2990 C.2 1 UNK 0.2165 22 C12 1.9076 -0.9557 0.4551 C.ar 1 UNK -0.0434 23 C13 11.5703 -4.2473 2.1953 C.3 1 UNK -0.0620 24 C14 10.6865 -5.2632 0.0613 C.3 1 UNK -0.0620 25 C15 13.8737 -2.1443 -0.4132 C.3 1 UNK 0.0250 26 C16 14.4827 -3.4897 -0.8595 C.3 1 UNK 0.0566 27 C17 2.2547 0.2853 0.9926 C.ar 1 UNK -0.0131 28 C18 0.8009 -1.0632 -0.3898 C.ar 1 UNK -0.0549 29 C19 1.5233 1.4309 0.6627 C.ar 1 UNK 0.1621 30 C20 0.0636 0.0783 -0.7127 C.ar 1 UNK -0.0160 31 C21 13.6184 -4.0927 -1.9852 C.3 1 UNK -0.0500 32 C22 15.8975 -3.2370 -1.4129 C.3 1 UNK -0.0500 33 C23 0.4237 1.3273 -0.1946 C.ar 1 UNK 0.1615 34 C24 14.5711 -4.4241 0.3192 C.2 1 UNK 0.2176 35 C25 3.0761 2.7209 1.9670 C.3 1 UNK 0.0918 36 C26 4.3195 2.4446 1.0980 C.3 1 UNK 0.0049 37 C27 -1.4087 2.2672 -1.4075 C.3 1 UNK 0.0790 38 C28 4.3949 3.4666 -0.0513 C.3 1 UNK 0.0504 39 C29 5.4943 4.0202 -2.0348 C.3 1 UNK 0.0364 40 H 6.7908 -4.0953 1.7360 H 1 UNK 0.2100 41 H1 5.8248 -0.6746 -1.1553 H 1 UNK 0.1998 42 H2 7.4766 -0.8783 -1.2216 H 1 UNK 0.1998 43 H3 6.7616 -0.3221 0.1761 H 1 UNK 0.1998 44 H4 12.6984 -2.4870 1.3255 H 1 UNK 0.1487 45 H5 15.4094 -4.5946 2.1556 H 1 UNK 0.1449 46 H6 15.7784 -3.1491 1.3296 H 1 UNK 0.1449 47 H7 4.0603 -1.2661 -0.6189 H 1 UNK 0.0308 48 H8 5.2044 -3.4034 1.1825 H 1 UNK 0.0323 49 H9 5.2905 -1.6849 1.5003 H 1 UNK 0.0323 50 H10 6.3953 -2.9838 -0.9907 H 1 UNK 0.0876 51 H11 7.8933 -2.0720 1.4715 H 1 UNK 0.0650 52 H12 4.7564 -3.2994 -1.7789 H 1 UNK 0.0298 53 H13 8.9759 -1.7915 -0.8253 H 1 UNK 0.0299 54 H14 8.9349 -3.5447 -0.9375 H 1 UNK 0.0299 55 H15 10.2341 -2.0856 1.3439 H 1 UNK 0.0397 56 H16 3.0453 -2.1454 1.8161 H 1 UNK 0.0316 57 H17 2.1593 -3.0718 0.6360 H 1 UNK 0.0316 58 H18 9.5120 -4.4438 1.6496 H 1 UNK 0.0303 59 H19 2.7957 -4.7170 0.0234 H 1 UNK 0.0232 60 H20 4.5328 -4.8996 0.0706 H 1 UNK 0.0232 61 H21 3.6355 -5.4377 -1.3288 H 1 UNK 0.0232 62 H22 1.7572 -3.0123 -1.5538 H 1 UNK 0.0232 63 H23 2.6047 -3.7618 -2.8854 H 1 UNK 0.0232 64 H24 2.7912 -2.0510 -2.5833 H 1 UNK 0.0232 65 H25 12.4983 -4.0146 1.7161 H 1 UNK 0.0233 66 H26 11.6270 -5.2248 2.6268 H 1 UNK 0.0233 67 H27 11.3757 -3.5288 2.9640 H 1 UNK 0.0233 68 H28 11.6051 -5.0416 -0.4406 H 1 UNK 0.0233 69 H29 9.8817 -5.2458 -0.6436 H 1 UNK 0.0233 70 H30 10.7489 -6.2338 0.5074 H 1 UNK 0.0233 71 H31 14.5793 -1.6206 0.1974 H 1 UNK 0.0472 72 H32 13.6395 -1.5595 -1.2781 H 1 UNK 0.0472 73 H33 3.0567 0.3578 1.6380 H 1 UNK 0.0658 74 H34 0.5291 -1.9817 -0.7738 H 1 UNK 0.0621 75 H35 -0.7533 -0.0001 -1.3384 H 1 UNK 0.0655 76 H36 13.5742 -3.4083 -2.8065 H 1 UNK 0.0240 77 H37 12.6298 -4.2734 -1.6179 H 1 UNK 0.0240 78 H38 14.0515 -5.0148 -2.3123 H 1 UNK 0.0240 79 H39 15.8396 -2.5737 -2.2505 H 1 UNK 0.0240 80 H40 16.3305 -4.1653 -1.7223 H 1 UNK 0.0240 81 H41 16.5053 -2.7965 -0.6504 H 1 UNK 0.0240 82 H42 3.0151 1.9792 2.7358 H 1 UNK 0.0697 83 H43 3.1697 3.6977 2.3937 H 1 UNK 0.0697 84 H44 4.2552 1.4572 0.6908 H 1 UNK 0.0320 85 H45 5.1977 2.5304 1.7032 H 1 UNK 0.0320 86 H46 -1.8955 3.2013 -1.5954 H 1 UNK 0.0660 87 H47 -2.1022 1.5877 -0.9577 H 1 UNK 0.0660 88 H48 -1.0553 1.8572 -2.3305 H 1 UNK 0.0660 89 H49 3.4565 3.4974 -0.5644 H 1 UNK 0.0561 90 H50 4.6143 4.4361 0.3447 H 1 UNK 0.0561 91 H51 6.2653 3.7287 -2.7170 H 1 UNK 0.0523 92 H52 5.7139 4.9910 -1.6421 H 1 UNK 0.0523 93 H53 4.5556 4.0468 -2.5476 H 1 UNK 0.0523 @BOND 1 21 2 2 2 3 29 1 3 35 3 1 4 33 4 1 5 4 37 1 6 34 5 2 7 38 6 1 8 6 39 1 9 21 8 am 10 8 25 1 11 34 9 am 12 10 11 1 13 10 14 1 14 17 10 1 15 12 7 1 16 11 12 1 17 12 13 1 18 13 1 1 19 13 15 1 20 14 19 1 21 14 20 1 22 15 16 1 23 16 18 1 24 16 21 1 25 22 17 1 26 18 23 1 27 18 24 1 28 27 22 ar 29 22 28 ar 30 25 26 1 31 26 31 1 32 26 32 1 33 26 34 1 34 29 27 ar 35 30 28 ar 36 29 33 ar 37 33 30 ar 38 36 35 1 39 36 38 1 40 1 40 1 41 7 41 1 42 7 42 1 43 7 43 1 44 8 44 1 45 9 45 1 46 9 46 1 47 10 47 1 48 11 48 1 49 11 49 1 50 12 50 1 51 13 51 1 52 14 52 1 53 15 53 1 54 15 54 1 55 16 55 1 56 17 56 1 57 17 57 1 58 18 58 1 59 19 59 1 60 19 60 1 61 19 61 1 62 20 62 1 63 20 63 1 64 20 64 1 65 23 65 1 66 23 66 1 67 23 67 1 68 24 68 1 69 24 69 1 70 24 70 1 71 25 71 1 72 25 72 1 73 27 73 1 74 28 74 1 75 30 75 1 76 31 76 1 77 31 77 1 78 31 78 1 79 32 79 1 80 32 80 1 81 32 81 1 82 35 82 1 83 35 83 1 84 36 84 1 85 36 85 1 86 37 86 1 87 37 87 1 88 37 88 1 89 38 89 1 90 38 90 1 91 39 91 1 92 39 92 1 93 39 93 1 @MOLECULE FDBD01634 119 128 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.5921 7.2900 -0.0689 C.3 1 UNK -0.0603 2 C1 -5.1544 7.8208 1.9322 C.3 1 UNK -0.0603 3 C2 14.8800 8.6235 1.9709 C.3 1 UNK -0.0603 4 C3 16.0618 7.9474 -0.1736 C.3 1 UNK -0.0603 5 C4 0.1387 7.1453 0.2436 C.3 1 UNK 0.0834 6 C5 16.6159 4.5821 -2.3930 C.3 1 UNK 0.0834 7 C6 12.0387 9.8164 -1.0195 C.3 1 UNK -0.0464 8 C7 5.3909 1.4807 -0.1267 C.ar 1 UNK -0.0534 9 C8 -0.4354 0.2045 0.4134 C.ar 1 UNK -0.0519 10 C9 8.0151 2.6351 -0.4318 C.ar 1 UNK -0.0520 11 C10 13.4691 9.2260 -1.0518 C.3 1 UNK -0.0339 12 C11 4.1270 0.8899 -0.0258 C.ar 1 UNK -0.0530 13 C12 0.9568 0.1959 0.2770 C.ar 1 UNK -0.0529 14 C13 9.3180 3.1423 -0.4942 C.ar 1 UNK -0.0357 15 C14 -8.2117 3.4383 -2.2720 C.3 1 UNK -0.0453 16 C15 -6.9359 2.6919 -2.7237 C.3 1 UNK -0.0453 17 C16 11.9850 7.7223 -2.1514 C.3 1 UNK -0.0293 18 C17 4.4358 3.7133 -0.0058 C.ar 1 UNK -0.0443 19 C18 -0.4871 2.6397 0.4020 C.ar 1 UNK -0.0428 20 C19 7.0795 4.8386 0.0111 C.ar 1 UNK -0.0265 21 C20 -6.9931 2.4346 -0.1353 C.3 1 UNK -0.0201 22 C21 -3.4363 0.2828 0.8251 C.ar 1 UNK 0.0293 23 C22 -6.0914 4.6115 -1.1839 C.3 1 UNK 0.0212 24 C23 -5.1535 7.5597 0.4134 C.3 1 UNK -0.0155 25 C24 15.4895 7.4559 1.1695 C.3 1 UNK -0.0155 26 C25 5.5513 2.8728 -0.1027 C.ar 1 UNK -0.0173 27 C26 6.9107 3.4611 -0.1770 C.ar 1 UNK -0.0157 28 C27 -1.1485 1.4087 0.4747 C.ar 1 UNK 0.0023 29 C28 11.1237 8.5847 -1.2164 C.3 1 UNK -0.0136 30 C29 13.1992 7.7177 -1.2096 C.3 1 UNK 0.0271 31 C30 3.0318 1.7464 0.0858 C.ar 1 UNK -0.0083 32 C31 1.5994 1.4329 0.2165 C.ar 1 UNK -0.0083 33 C32 3.1710 3.1311 0.0880 C.ar 1 UNK 0.0335 34 C33 0.9028 2.6362 0.2797 C.ar 1 UNK 0.0335 35 C34 9.4709 4.5133 -0.2889 C.ar 1 UNK 0.0663 36 C35 8.3800 5.3396 -0.0434 C.ar 1 UNK 0.0897 37 C36 -2.6216 1.3995 0.6182 C.ar 1 UNK 0.0889 38 C37 -5.8839 3.0304 0.7549 C.3 1 UNK 0.0844 39 C38 -4.1870 6.4059 0.0502 C.3 1 UNK 0.1357 40 C39 14.5344 6.2379 1.0572 C.3 1 UNK 0.1357 41 C40 11.1192 7.7485 0.0846 C.3 1 UNK 0.0870 42 C41 -4.6723 2.1031 0.7458 C.ar 1 UNK 0.1284 43 C42 10.1837 6.5485 -0.0283 C.ar 1 UNK 0.1291 44 C43 -4.6397 5.1261 0.7163 C.2 1 UNK 0.2412 45 C44 13.0764 6.6514 1.0374 C.2 1 UNK 0.2414 46 C45 -2.2833 7.6707 -0.0486 C.2 1 UNK 0.3839 47 C46 15.9611 4.8554 -0.0756 C.2 1 UNK 0.3839 48 C47 -6.9851 3.3757 -1.3484 C.3 1 UNK -0.0113 49 C48 1.8262 3.8568 0.2019 C.3 1 UNK 0.3002 50 F 1.7560 4.6120 1.3303 F 1 UNK -0.1948 51 F1 1.5685 4.6120 -0.8989 F 1 UNK -0.1948 52 N -4.6926 0.7674 0.9025 N.ar 1 UNK -0.3462 53 N1 10.5735 5.2828 -0.2773 N.ar 1 UNK -0.3403 54 N2 8.8444 6.5922 0.1109 N.ar 1 UNK -0.2305 55 N3 -3.4004 2.4936 0.5697 N.ar 1 UNK -0.2306 56 N4 -2.8483 6.6879 0.5411 N.2 1 UNK -0.2035 57 N5 14.7922 5.3717 -0.0796 N.2 1 UNK -0.2035 58 N6 -5.5250 4.2926 0.1154 N.am 1 UNK -0.2891 59 N7 12.5048 7.3215 0.0046 N.am 1 UNK -0.2864 60 O -4.1696 4.8691 1.8138 O.2 1 UNK -0.2732 61 O1 12.4041 6.3585 2.0147 O.2 1 UNK -0.2732 62 O2 -2.8109 8.3552 -0.9572 O.2 1 UNK -0.4658 63 O3 16.8241 5.0482 0.8131 O.2 1 UNK -0.4658 64 O4 -0.9866 8.0038 0.3478 O.2 1 UNK -0.4532 65 O5 16.2986 4.0281 -1.1314 O.2 1 UNK -0.4532 66 H -7.2199 8.1122 0.2044 H 1 UNK 0.0233 67 H1 -6.9590 6.3941 0.3868 H 1 UNK 0.0233 68 H2 -6.5962 7.1764 -1.1328 H 1 UNK 0.0233 69 H3 -5.8288 8.6208 2.1562 H 1 UNK 0.0233 70 H4 -4.1676 8.0869 2.2489 H 1 UNK 0.0233 71 H5 -5.4675 6.9360 2.4460 H 1 UNK 0.0233 72 H6 15.5811 9.4306 2.0143 H 1 UNK 0.0233 73 H7 14.6528 8.2946 2.9634 H 1 UNK 0.0233 74 H8 13.9831 8.9556 1.4911 H 1 UNK 0.0233 75 H9 16.7056 8.7846 -0.0020 H 1 UNK 0.0233 76 H10 15.2591 8.2408 -0.8174 H 1 UNK 0.0233 77 H11 16.6182 7.1581 -0.6344 H 1 UNK 0.0233 78 H12 1.0063 7.6474 0.6179 H 1 UNK 0.0661 79 H13 0.2933 6.8828 -0.7821 H 1 UNK 0.0661 80 H14 -0.0350 6.2584 0.8165 H 1 UNK 0.0661 81 H15 16.8492 3.7953 -3.0796 H 1 UNK 0.0661 82 H16 17.4602 5.2320 -2.2950 H 1 UNK 0.0661 83 H17 15.7783 5.1383 -2.7592 H 1 UNK 0.0661 84 H18 11.9007 10.5236 -1.8106 H 1 UNK 0.0269 85 H19 11.8305 10.3445 -0.1125 H 1 UNK 0.0269 86 H20 6.2235 0.8783 -0.2209 H 1 UNK 0.0624 87 H21 -0.9454 -0.6909 0.4698 H 1 UNK 0.0624 88 H22 7.8627 1.6248 -0.5774 H 1 UNK 0.0624 89 H23 13.9940 9.4325 -0.1426 H 1 UNK 0.0283 90 H24 14.0834 9.6344 -1.8269 H 1 UNK 0.0283 91 H25 4.0099 -0.1354 -0.0336 H 1 UNK 0.0624 92 H26 1.4863 -0.6883 0.2234 H 1 UNK 0.0624 93 H27 10.1274 2.5307 -0.6832 H 1 UNK 0.0639 94 H28 -9.0956 2.8877 -2.0264 H 1 UNK 0.0271 95 H29 -8.8145 4.2231 -2.6789 H 1 UNK 0.0271 96 H30 -6.3250 3.0985 -3.5024 H 1 UNK 0.0271 97 H31 -6.7193 1.7033 -3.0710 H 1 UNK 0.0271 98 H32 12.1839 8.1914 -3.0923 H 1 UNK 0.0286 99 H33 11.5926 6.7808 -2.4746 H 1 UNK 0.0286 100 H34 4.5463 4.7394 -0.0038 H 1 UNK 0.0628 101 H35 -1.0134 3.5267 0.4379 H 1 UNK 0.0629 102 H36 6.2729 5.4589 0.1834 H 1 UNK 0.0645 103 H37 -7.9402 2.4529 0.3623 H 1 UNK 0.0293 104 H38 -6.8309 1.4081 -0.3901 H 1 UNK 0.0293 105 H39 -3.1397 -0.7027 0.9022 H 1 UNK 0.0829 106 H40 -6.6574 5.5194 -1.1657 H 1 UNK 0.0470 107 H41 -5.3861 4.7842 -1.9698 H 1 UNK 0.0470 108 H42 -4.7942 8.4303 -0.0945 H 1 UNK 0.0321 109 H43 16.3228 7.0759 1.7228 H 1 UNK 0.0321 110 H44 10.1340 8.8481 -1.5263 H 1 UNK 0.0324 111 H45 14.0699 7.1522 -1.4684 H 1 UNK 0.0501 112 H46 -6.2021 3.1589 1.7684 H 1 UNK 0.0581 113 H47 -4.1843 6.3082 -1.0153 H 1 UNK 0.0646 114 H48 14.7412 5.6735 1.9424 H 1 UNK 0.0646 115 H49 10.8026 8.2454 0.9777 H 1 UNK 0.0584 116 H50 -5.5013 0.2259 1.0511 H 1 UNK 0.1666 117 H51 11.4977 4.9770 -0.4241 H 1 UNK 0.1671 118 H52 -3.6799 8.1587 -1.2472 H 1 UNK 0.2969 119 H53 16.6294 5.6030 1.5427 H 1 UNK 0.2969 @BOND 1 11 7 1 2 8 12 ar 3 13 9 ar 4 14 10 ar 5 16 15 1 6 24 1 1 7 24 2 1 8 25 3 1 9 25 4 1 10 26 8 ar 11 26 18 ar 12 27 10 ar 13 20 27 ar 14 27 26 1 15 28 9 ar 16 19 28 ar 17 29 7 1 18 29 17 1 19 30 11 1 20 30 17 1 21 12 31 ar 22 32 13 ar 23 31 32 1 24 18 33 ar 25 33 31 ar 26 34 19 ar 27 34 32 ar 28 35 14 ar 29 36 20 ar 30 36 35 ar 31 37 22 ar 32 28 37 1 33 38 21 1 34 42 38 1 35 39 24 1 36 39 56 1 37 40 25 1 38 57 40 1 39 41 29 1 40 41 43 1 41 44 39 1 42 40 45 1 43 46 62 1 44 47 63 1 45 48 15 1 46 48 16 1 47 21 48 1 48 23 48 1 49 33 49 1 50 49 34 1 51 49 50 1 52 49 51 1 53 22 52 ar 54 42 52 ar 55 53 35 ar 56 43 53 ar 57 54 36 ar 58 43 54 ar 59 37 55 ar 60 55 42 ar 61 56 46 2 62 47 57 2 63 58 23 1 64 38 58 1 65 58 44 am 66 59 30 1 67 59 41 1 68 45 59 am 69 44 60 2 70 45 61 2 71 64 5 1 72 46 64 1 73 65 6 1 74 65 47 1 75 1 66 1 76 1 67 1 77 1 68 1 78 2 69 1 79 2 70 1 80 2 71 1 81 3 72 1 82 3 73 1 83 3 74 1 84 4 75 1 85 4 76 1 86 4 77 1 87 5 78 1 88 5 79 1 89 5 80 1 90 6 81 1 91 6 82 1 92 6 83 1 93 7 84 1 94 7 85 1 95 8 86 1 96 9 87 1 97 10 88 1 98 11 89 1 99 11 90 1 100 12 91 1 101 13 92 1 102 14 93 1 103 15 94 1 104 15 95 1 105 16 96 1 106 16 97 1 107 17 98 1 108 17 99 1 109 18 100 1 110 19 101 1 111 20 102 1 112 21 103 1 113 21 104 1 114 22 105 1 115 23 106 1 116 23 107 1 117 24 108 1 118 25 109 1 119 29 110 1 120 30 111 1 121 38 112 1 122 39 113 1 123 40 114 1 124 41 115 1 125 52 116 1 126 53 117 1 127 62 118 1 128 63 119 1 @MOLECULE FDBD01635 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2854 -2.0866 0.2785 O.2 1 UNK -0.2147 2 N -0.6076 -0.5140 -0.1633 N.ar 1 UNK -0.1346 3 N1 2.0334 0.1880 1.5016 N.4 1 UNK 0.2279 4 C 1.8336 -1.1482 -0.6112 C.3 1 UNK 0.0588 5 C1 1.1718 1.2110 -0.6095 C.3 1 UNK 0.0837 6 C2 1.8572 0.1294 -1.4413 C.3 1 UNK -0.0222 7 C3 0.3745 -1.5789 -0.4085 C.3 1 UNK 0.1553 8 C4 2.5749 -0.9239 0.7213 C.3 1 UNK -0.0249 9 C5 1.9492 1.4165 0.7078 C.3 1 UNK -0.0210 10 C6 -0.2698 0.8347 -0.3216 C.ar 1 UNK 0.1885 11 C7 -1.2118 1.7857 -0.2003 C.ar 1 UNK 0.0054 12 C8 -1.9205 -0.9190 0.1412 C.ar 1 UNK 0.4083 13 C9 -2.5692 1.4393 0.1139 C.ar 1 UNK -0.0462 14 C10 -2.9304 0.1659 0.2914 C.ar 1 UNK 0.0530 15 H 2.6397 0.3543 2.3048 H 1 UNK 0.2014 16 H1 1.0910 -0.0626 1.8007 H 1 UNK 0.2014 17 H2 2.3444 -1.9392 -1.1194 H 1 UNK 0.0415 18 H3 1.1689 2.1262 -1.1638 H 1 UNK 0.0461 19 H4 1.3287 -0.0187 -2.3598 H 1 UNK 0.0281 20 H5 2.8608 0.4106 -1.6833 H 1 UNK 0.0281 21 H6 0.0678 -2.1043 -1.2887 H 1 UNK 0.1030 22 H7 0.3795 -2.1639 0.4874 H 1 UNK 0.1030 23 H8 2.5015 -1.8171 1.3058 H 1 UNK 0.0818 24 H9 3.5896 -0.6813 0.4838 H 1 UNK 0.0818 25 H10 2.9408 1.7440 0.4746 H 1 UNK 0.0822 26 H11 1.4230 2.1455 1.2879 H 1 UNK 0.0822 27 H12 -0.9564 2.7765 -0.3346 H 1 UNK 0.0679 28 H13 -3.2764 2.1855 0.2039 H 1 UNK 0.0623 29 H14 -3.9068 -0.0660 0.5320 H 1 UNK 0.0720 @BOND 1 1 12 2 2 2 7 1 3 2 10 ar 4 2 12 ar 5 3 8 1 6 3 9 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 6 1 11 5 9 1 12 5 10 1 13 10 11 ar 14 11 13 ar 15 12 14 ar 16 13 14 ar 17 3 15 1 18 3 16 1 19 4 17 1 20 5 18 1 21 6 19 1 22 6 20 1 23 7 21 1 24 7 22 1 25 8 23 1 26 8 24 1 27 9 25 1 28 9 26 1 29 11 27 1 30 13 28 1 31 14 29 1 @MOLECULE FDBD01636 69 73 0 0 0 SMALL GASTEIGER @ATOM 1 F -9.0984 0.3799 2.3055 F 1 UNK -0.2055 2 O 1.6700 -4.6451 1.0012 O.3 1 UNK -0.4611 3 O1 3.4806 -5.5283 -0.0932 O.2 1 UNK -0.2505 4 O2 7.3626 3.2931 0.7928 O.3 1 UNK -0.4507 5 O3 7.0262 2.1146 -1.1497 O.2 1 UNK -0.2265 6 N 5.4041 2.2303 0.5053 N.am 1 UNK -0.2783 7 N1 -3.0241 -0.1238 0.2464 N.ar 1 UNK -0.2550 8 C 2.0823 -0.4642 -0.0205 C.3 1 UNK -0.0314 9 C1 3.4965 -0.9319 -0.4318 C.3 1 UNK -0.0352 10 C2 1.2148 -2.8589 -0.4423 C.3 1 UNK 0.0153 11 C3 1.0097 -1.3522 -0.7028 C.3 1 UNK -0.0125 12 C4 2.6553 -3.3161 -0.6629 C.3 1 UNK 0.0634 13 C5 3.7164 -2.3986 -0.0594 C.3 1 UNK -0.0365 14 C6 1.9059 1.0291 -0.3682 C.3 1 UNK -0.0477 15 C7 4.5841 -0.0555 0.2074 C.3 1 UNK -0.0313 16 C8 0.9298 -3.4072 0.9568 C.3 1 UNK 0.1044 17 C9 4.3929 1.4228 -0.1350 C.3 1 UNK 0.0265 18 C10 2.9948 1.8966 0.2585 C.3 1 UNK -0.0341 19 C11 2.6719 -4.6282 0.0722 C.2 1 UNK 0.3109 20 C12 -0.3898 -0.9212 -0.3827 C.2 1 UNK -0.0782 21 C13 -0.5266 -3.7460 1.2365 C.3 1 UNK -0.0274 22 C14 -1.2521 -0.4669 -1.3050 C.2 1 UNK -0.0400 23 C15 6.6343 2.5076 -0.0558 C.2 1 UNK 0.4005 24 C16 -2.6306 -0.0251 -1.0349 C.ar 1 UNK 0.0636 25 C17 -3.4038 0.4433 -2.0730 C.ar 1 UNK -0.0357 26 C18 8.6691 3.6610 0.3363 C.3 1 UNK 0.0912 27 C19 -4.6993 0.8477 -1.7697 C.ar 1 UNK -0.0506 28 C20 -4.2892 0.2785 0.5030 C.ar 1 UNK 0.0359 29 C21 -5.1580 0.7669 -0.4595 C.ar 1 UNK 0.0004 30 C22 9.3339 4.5236 1.3878 C.3 1 UNK -0.0305 31 C23 -6.4976 1.1796 -0.1129 C.ar 1 UNK -0.0137 32 C24 -7.1656 0.5685 0.9502 C.ar 1 UNK -0.0187 33 C25 -7.1290 2.1911 -0.8395 C.ar 1 UNK -0.0538 34 C26 -8.4596 0.9674 1.2854 C.ar 1 UNK 0.1240 35 C27 -8.4230 2.5898 -0.5044 C.ar 1 UNK -0.0585 36 C28 -9.0882 1.9779 0.5580 C.ar 1 UNK -0.0264 37 H 5.2046 2.6048 1.3936 H 1 UNK 0.1523 38 H1 1.9583 -0.5689 1.0371 H 1 UNK 0.0309 39 H2 3.5692 -0.8332 -1.4948 H 1 UNK 0.0304 40 H3 0.4919 -3.2283 -1.1393 H 1 UNK 0.0350 41 H4 1.1489 -1.2035 -1.7532 H 1 UNK 0.0350 42 H5 2.8958 -3.3443 -1.7052 H 1 UNK 0.0418 43 H6 3.6855 -2.4913 1.0061 H 1 UNK 0.0276 44 H7 4.6668 -2.6963 -0.4506 H 1 UNK 0.0276 45 H8 0.9533 1.3572 -0.0079 H 1 UNK 0.0269 46 H9 1.9745 1.1305 -1.4312 H 1 UNK 0.0269 47 H10 5.5408 -0.3735 -0.1510 H 1 UNK 0.0286 48 H11 4.5176 -0.1631 1.2699 H 1 UNK 0.0286 49 H12 1.1958 -2.6631 1.6782 H 1 UNK 0.0734 50 H13 4.4957 1.5341 -1.1942 H 1 UNK 0.0499 51 H14 2.9015 1.8541 1.3236 H 1 UNK 0.0283 52 H15 2.8697 2.8975 -0.0984 H 1 UNK 0.0283 53 H16 -0.7066 -0.9767 0.5979 H 1 UNK 0.0576 54 H17 -0.8588 -4.4911 0.5441 H 1 UNK 0.0265 55 H18 -1.1249 -2.8656 1.1274 H 1 UNK 0.0265 56 H19 -0.6205 -4.1196 2.2348 H 1 UNK 0.0265 57 H20 -0.9227 -0.4237 -2.2821 H 1 UNK 0.0636 58 H21 -3.0372 0.4923 -3.0365 H 1 UNK 0.0639 59 H22 8.5881 4.2095 -0.5789 H 1 UNK 0.0695 60 H23 9.2542 2.7811 0.1678 H 1 UNK 0.0695 61 H24 -5.3178 1.2063 -2.5140 H 1 UNK 0.0625 62 H25 -4.6286 0.2181 1.4757 H 1 UNK 0.0836 63 H26 8.7454 5.4019 1.5528 H 1 UNK 0.0262 64 H27 10.3100 4.8060 1.0525 H 1 UNK 0.0262 65 H28 9.4162 3.9726 2.3013 H 1 UNK 0.0262 66 H29 -6.7013 -0.1794 1.4888 H 1 UNK 0.0652 67 H30 -6.6375 2.6444 -1.6256 H 1 UNK 0.0624 68 H31 -8.8882 3.3375 -1.0425 H 1 UNK 0.0619 69 H32 -10.0456 2.2729 0.8058 H 1 UNK 0.0646 @BOND 1 1 34 1 2 2 16 1 3 2 19 1 4 3 19 2 5 4 23 1 6 4 26 1 7 5 23 2 8 6 17 1 9 6 23 am 10 7 24 ar 11 7 28 ar 12 8 9 1 13 8 11 1 14 8 14 1 15 9 13 1 16 9 15 1 17 10 11 1 18 10 12 1 19 10 16 1 20 11 20 1 21 12 13 1 22 12 19 1 23 14 18 1 24 15 17 1 25 16 21 1 26 17 18 1 27 20 22 2 28 22 24 1 29 24 25 ar 30 25 27 ar 31 26 30 1 32 27 29 ar 33 28 29 ar 34 29 31 1 35 31 32 ar 36 31 33 ar 37 32 34 ar 38 33 35 ar 39 34 36 ar 40 35 36 ar 41 6 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 17 50 1 55 18 51 1 56 18 52 1 57 20 53 1 58 21 54 1 59 21 55 1 60 21 56 1 61 22 57 1 62 25 58 1 63 26 59 1 64 26 60 1 65 27 61 1 66 28 62 1 67 30 63 1 68 30 64 1 69 30 65 1 70 32 66 1 71 33 67 1 72 35 68 1 73 36 69 1 @MOLECULE FDBD01637 73 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.4414 -4.3192 -0.0624 C.3 1 UNK -0.0653 2 C1 25.8970 -5.4855 -0.1288 C.3 1 UNK -0.0417 3 C2 23.8356 -6.1695 0.8991 C.3 1 UNK -0.0417 4 C3 25.2562 -4.5925 1.9933 C.3 1 UNK -0.0417 5 C4 0.8444 -4.8933 0.5608 C.3 1 UNK -0.0559 6 C5 2.0711 -4.2433 -0.1051 C.3 1 UNK -0.0533 7 C6 3.3562 -4.8190 0.5174 C.3 1 UNK -0.0531 8 C7 4.5825 -4.1705 -0.1503 C.3 1 UNK -0.0531 9 C8 5.8677 -4.7491 0.4689 C.3 1 UNK -0.0531 10 C9 7.0936 -4.1050 -0.2037 C.3 1 UNK -0.0531 11 C10 8.3792 -4.6903 0.4083 C.3 1 UNK -0.0531 12 C11 9.6047 -4.0551 -0.2735 C.3 1 UNK -0.0531 13 C12 10.8905 -4.6515 0.3273 C.3 1 UNK -0.0531 14 C13 12.1154 -4.0304 -0.3685 C.3 1 UNK -0.0531 15 C14 13.4009 -4.6419 0.2176 C.3 1 UNK -0.0531 16 C15 14.6250 -4.0372 -0.4938 C.3 1 UNK -0.0530 17 C16 15.9096 -4.6652 0.0768 C.3 1 UNK -0.0510 18 C17 17.1324 -4.0778 -0.6510 C.3 1 UNK -0.0290 19 C18 24.0657 -3.9142 0.0374 C.3 1 UNK -0.0064 20 C19 18.4151 -4.7223 -0.0954 C.3 1 UNK 0.0549 21 C20 23.4782 -4.3060 -1.3342 C.3 1 UNK 0.0947 22 N 24.7559 -5.0419 0.6864 N.4 1 UNK 0.2385 23 O 21.0963 -6.1997 -0.6419 O.2 1 UNK -0.5172 24 O1 21.3248 -4.3821 1.0952 O.3 1 UNK -0.4373 25 O2 19.5462 -4.2153 -0.8074 O.3 1 UNK -0.3274 26 O3 22.0818 -3.9968 -1.3826 O.3 1 UNK -0.3221 27 P 21.0160 -4.7261 -0.4366 P.3 1 UNK 0.2127 28 H -1.2942 -4.7706 0.4000 H 1 UNK 0.0230 29 H1 -0.4528 -4.5273 -1.1119 H 1 UNK 0.0230 30 H2 -0.4706 -3.2607 0.0916 H 1 UNK 0.0230 31 H3 26.3858 -6.3039 0.3572 H 1 UNK 0.0778 32 H4 26.5874 -4.6765 -0.2461 H 1 UNK 0.0778 33 H5 25.5479 -5.7987 -1.0905 H 1 UNK 0.0778 34 H6 24.3602 -6.9740 1.3708 H 1 UNK 0.0778 35 H7 23.4510 -6.4987 -0.0436 H 1 UNK 0.0778 36 H8 23.0261 -5.8561 1.5248 H 1 UNK 0.0778 37 H9 25.7612 -5.4011 2.4791 H 1 UNK 0.0778 38 H10 24.4345 -4.2703 2.5982 H 1 UNK 0.0778 39 H11 25.9371 -3.7789 1.8540 H 1 UNK 0.0778 40 H12 0.8738 -5.9517 0.4068 H 1 UNK 0.0263 41 H13 0.8560 -4.6855 1.6104 H 1 UNK 0.0263 42 H14 2.0425 -3.1850 0.0499 H 1 UNK 0.0265 43 H15 2.0591 -4.4497 -1.1549 H 1 UNK 0.0265 44 H16 3.3841 -5.8775 0.3638 H 1 UNK 0.0265 45 H17 3.3691 -4.6114 1.5670 H 1 UNK 0.0265 46 H18 4.5561 -3.1123 0.0059 H 1 UNK 0.0265 47 H19 4.5679 -4.3757 -1.2003 H 1 UNK 0.0265 48 H20 5.8921 -5.8079 0.3167 H 1 UNK 0.0265 49 H21 5.8846 -4.5402 1.5182 H 1 UNK 0.0265 50 H22 7.0726 -3.0469 -0.0457 H 1 UNK 0.0265 51 H23 7.0730 -4.3085 -1.2540 H 1 UNK 0.0265 52 H24 8.3961 -5.7496 0.2580 H 1 UNK 0.0265 53 H25 8.4041 -4.4795 1.4570 H 1 UNK 0.0265 54 H26 9.5935 -2.9971 -0.1140 H 1 UNK 0.0265 55 H27 9.5740 -4.2570 -1.3238 H 1 UNK 0.0265 56 H28 10.8953 -5.7113 0.1799 H 1 UNK 0.0265 57 H29 10.9280 -4.4381 1.3751 H 1 UNK 0.0265 58 H30 12.1183 -2.9724 -0.2088 H 1 UNK 0.0265 59 H31 12.0703 -4.2316 -1.4184 H 1 UNK 0.0265 60 H32 13.3907 -5.7019 0.0718 H 1 UNK 0.0265 61 H33 13.4537 -4.4274 1.2645 H 1 UNK 0.0265 62 H34 14.6437 -2.9792 -0.3349 H 1 UNK 0.0265 63 H35 14.5642 -4.2383 -1.5430 H 1 UNK 0.0265 64 H36 15.8834 -5.7251 -0.0674 H 1 UNK 0.0266 65 H37 15.9787 -4.4502 1.1227 H 1 UNK 0.0266 66 H38 17.1673 -3.0200 -0.4940 H 1 UNK 0.0287 67 H39 17.0558 -4.2792 -1.6991 H 1 UNK 0.0287 68 H40 23.2699 -3.5850 0.6724 H 1 UNK 0.0838 69 H41 24.7827 -3.1359 -0.1211 H 1 UNK 0.0838 70 H42 18.3630 -5.7841 -0.2170 H 1 UNK 0.0564 71 H43 18.5121 -4.4883 0.9442 H 1 UNK 0.0564 72 H44 23.6128 -5.3562 -1.4890 H 1 UNK 0.0618 73 H45 23.9836 -3.7551 -2.0997 H 1 UNK 0.0618 @BOND 1 5 1 1 2 6 5 1 3 7 6 1 4 8 7 1 5 9 8 1 6 10 9 1 7 11 10 1 8 12 11 1 9 13 12 1 10 14 13 1 11 15 14 1 12 16 15 1 13 17 16 1 14 18 17 1 15 20 18 1 16 21 19 1 17 22 2 1 18 22 3 1 19 22 4 1 20 19 22 1 21 25 20 1 22 26 21 1 23 27 23 2 24 27 24 1 25 27 25 1 26 27 26 1 27 1 28 1 28 1 29 1 29 1 30 1 30 2 31 1 31 2 32 1 32 2 33 1 33 3 34 1 34 3 35 1 35 3 36 1 36 4 37 1 37 4 38 1 38 4 39 1 39 5 40 1 40 5 41 1 41 6 42 1 42 6 43 1 43 7 44 1 44 7 45 1 45 8 46 1 46 8 47 1 47 9 48 1 48 9 49 1 49 10 50 1 50 10 51 1 51 11 52 1 52 11 53 1 53 12 54 1 54 12 55 1 55 13 56 1 56 13 57 1 57 14 58 1 58 14 59 1 59 15 60 1 60 15 61 1 61 16 62 1 62 16 63 1 63 17 64 1 64 17 65 1 65 18 66 1 66 18 67 1 67 19 68 1 68 19 69 1 69 20 70 1 70 20 71 1 71 21 72 1 72 21 73 1 @MOLECULE FDBD01638 55 59 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 7.9362 -0.8750 -2.5467 Cl 1 UNK -0.0835 2 O 3.6968 0.4528 1.1887 O.2 1 UNK -0.4244 3 O1 -3.3558 1.0957 1.9753 O.2 1 UNK -0.2699 4 N -1.2757 0.7657 0.9380 N.am 1 UNK -0.2931 5 N1 1.5582 -0.4738 1.3431 N.pl3 1 UNK -0.2835 6 N2 3.2151 -1.1726 -0.3155 N.ar 1 UNK -0.1953 7 N3 -3.9474 0.8284 -1.3480 N.ar 1 UNK -0.1496 8 N4 -3.9811 0.9632 -2.6836 N.ar 1 UNK -0.1556 9 N5 -3.9649 1.9374 -0.5913 N.ar 1 UNK -0.1556 10 C -0.6667 1.9029 1.6595 C.3 1 UNK 0.0250 11 C1 0.8461 1.7974 1.9415 C.3 1 UNK -0.0186 12 C2 1.2845 0.4281 2.4703 C.3 1 UNK 0.0180 13 C3 -0.4479 0.0040 -0.0151 C.3 1 UNK 0.0311 14 C4 0.3819 -1.0658 0.6992 C.3 1 UNK 0.0321 15 C5 -0.9667 3.2113 0.9194 C.3 1 UNK -0.0464 16 C6 -2.6314 0.4855 1.1896 C.2 1 UNK 0.2490 17 C7 2.7984 -0.4467 0.6985 C.ar 1 UNK 0.2912 18 C8 -3.2634 -0.6227 0.4649 C.ar 1 UNK 0.0642 19 C9 -3.8938 -0.4267 -0.7639 C.ar 1 UNK 0.0982 20 C10 -3.2236 -1.8960 1.0330 C.ar 1 UNK -0.0446 21 C11 4.4967 -0.7226 -0.5214 C.ar 1 UNK 0.1126 22 C12 4.7951 0.2725 0.3977 C.ar 1 UNK 0.1571 23 C13 -3.8139 -2.9734 0.3723 C.ar 1 UNK -0.0496 24 C14 -4.4843 -1.5041 -1.4245 C.ar 1 UNK -0.0336 25 C15 -4.4442 -2.7775 -0.8565 C.ar 1 UNK -0.0567 26 C16 5.4726 -1.0964 -1.4563 C.ar 1 UNK -0.0142 27 C17 6.0088 0.9450 0.4703 C.ar 1 UNK -0.0157 28 C18 -3.7713 -4.3349 0.9794 C.3 1 UNK -0.0397 29 C19 6.7111 -0.4398 -1.4143 C.ar 1 UNK 0.0432 30 C20 6.9714 0.5602 -0.4692 C.ar 1 UNK -0.0398 31 C21 -4.0254 2.2931 -2.8027 C.ar 1 UNK 0.0697 32 C22 -4.0154 2.8849 -1.5317 C.ar 1 UNK 0.0697 33 H -1.1244 1.8835 2.6265 H 1 UNK 0.0498 34 H1 1.1058 2.5383 2.6685 H 1 UNK 0.0298 35 H2 1.3473 1.9449 1.0077 H 1 UNK 0.0298 36 H3 2.1711 0.5413 3.0586 H 1 UNK 0.0466 37 H4 0.5033 0.0145 3.0733 H 1 UNK 0.0466 38 H5 0.2125 0.6782 -0.5193 H 1 UNK 0.0480 39 H6 -1.0974 -0.4826 -0.7124 H 1 UNK 0.0480 40 H7 -0.2235 -1.5393 1.4436 H 1 UNK 0.0480 41 H8 0.7127 -1.7809 -0.0247 H 1 UNK 0.0480 42 H9 -0.4943 3.1945 -0.0405 H 1 UNK 0.0248 43 H10 -0.5910 4.0366 1.4874 H 1 UNK 0.0248 44 H11 -2.0242 3.3161 0.7947 H 1 UNK 0.0248 45 H12 -2.7574 -2.0410 1.9422 H 1 UNK 0.0628 46 H13 -4.9509 -1.3591 -2.3335 H 1 UNK 0.0640 47 H14 -4.8808 -3.5746 -1.3454 H 1 UNK 0.0621 48 H15 5.2850 -1.8328 -2.1545 H 1 UNK 0.0654 49 H16 6.1885 1.6805 1.1716 H 1 UNK 0.0655 50 H17 -3.2514 -4.2927 1.9137 H 1 UNK 0.0278 51 H18 -3.2624 -5.0046 0.3180 H 1 UNK 0.0278 52 H19 -4.7695 -4.6843 1.1421 H 1 UNK 0.0278 53 H20 7.8936 1.0235 -0.4656 H 1 UNK 0.0633 54 H21 -4.0616 2.8078 -3.6965 H 1 UNK 0.0864 55 H22 -4.0429 3.9004 -1.3499 H 1 UNK 0.0864 @BOND 1 1 29 1 2 2 17 ar 3 2 22 ar 4 3 16 2 5 4 10 1 6 4 13 1 7 4 16 am 8 5 12 1 9 5 14 1 10 5 17 1 11 6 17 ar 12 6 21 ar 13 7 8 ar 14 7 9 ar 15 7 19 1 16 8 31 ar 17 9 32 ar 18 10 11 1 19 10 15 1 20 11 12 1 21 13 14 1 22 16 18 1 23 18 19 ar 24 18 20 ar 25 19 24 ar 26 20 23 ar 27 21 22 ar 28 21 26 ar 29 22 27 ar 30 23 25 ar 31 23 28 1 32 24 25 ar 33 26 29 ar 34 27 30 ar 35 29 30 ar 36 31 32 ar 37 10 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 20 45 1 50 24 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE FDBD01639 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.7423 4.3515 0.8154 Cl 1 UNK -0.0832 2 O 4.2659 0.1767 -0.2707 O.3 1 UNK -0.3612 3 O1 3.2059 -3.7588 0.3049 O.3 1 UNK -0.3865 4 O2 2.0299 -1.6573 1.9892 O.3 1 UNK -0.3862 5 O3 5.9106 -3.0912 -0.4326 O.3 1 UNK -0.3865 6 O4 6.7026 0.9816 -1.2500 O.3 1 UNK -0.3924 7 O5 -7.0788 -2.7764 0.4135 O.3 1 UNK -0.3760 8 O6 -5.1636 -0.7353 -0.7570 O.3 1 UNK -0.4865 9 C 3.8292 -2.5168 0.6371 C.3 1 UNK 0.1121 10 C1 2.7579 -1.4326 0.7820 C.3 1 UNK 0.1137 11 C2 4.8203 -2.1743 -0.4750 C.3 1 UNK 0.1117 12 C3 3.3944 -0.0357 0.8445 C.3 1 UNK 0.1125 13 C4 5.3523 -0.7497 -0.3083 C.3 1 UNK 0.1108 14 C5 2.3507 1.0641 0.8286 C.ar 1 UNK -0.0160 15 C6 6.2591 -0.3457 -1.4662 C.3 1 UNK 0.0729 16 C7 1.4646 1.1671 -0.2426 C.ar 1 UNK -0.0512 17 C8 2.2793 1.9703 1.8853 C.ar 1 UNK -0.0546 18 C9 0.5047 2.1790 -0.2570 C.ar 1 UNK -0.0244 19 C10 -5.6491 -0.8929 0.5717 C.3 1 UNK 0.1254 20 C11 -0.4273 2.2572 -1.4231 C.3 1 UNK -0.0010 21 C12 1.3193 2.9821 1.8709 C.ar 1 UNK -0.0428 22 C13 0.4319 3.0865 0.7997 C.ar 1 UNK 0.0445 23 C14 -7.0794 -0.4197 0.6585 C.3 1 UNK 0.0099 24 C15 -5.7795 -2.3707 0.8773 C.3 1 UNK 0.0846 25 C16 -7.8404 -1.6036 0.0959 C.3 1 UNK 0.0512 26 C17 -1.6985 1.4541 -1.2446 C.ar 1 UNK -0.0428 27 C18 -4.0206 -0.0141 -0.9175 C.ar 1 UNK 0.1210 28 C19 -2.8030 2.0581 -0.6707 C.ar 1 UNK -0.0548 29 C20 -1.7260 0.1344 -1.6592 C.ar 1 UNK -0.0548 30 C21 -3.9737 1.3178 -0.5057 C.ar 1 UNK -0.0197 31 C22 -2.8968 -0.6057 -1.4942 C.ar 1 UNK -0.0197 32 H 2.5708 -3.9975 0.9982 H 1 UNK 0.2100 33 H1 1.6226 -2.5372 1.9621 H 1 UNK 0.2100 34 H2 5.5766 -3.9958 -0.5380 H 1 UNK 0.2100 35 H3 7.2812 1.2521 -1.9800 H 1 UNK 0.2095 36 H4 4.3533 -2.5845 1.5675 H 1 UNK 0.0647 37 H5 2.1095 -1.4795 -0.0679 H 1 UNK 0.0649 38 H6 4.3159 -2.2436 -1.4161 H 1 UNK 0.0647 39 H7 3.9408 0.0036 1.7636 H 1 UNK 0.0673 40 H8 5.9097 -0.7305 0.6048 H 1 UNK 0.0646 41 H9 7.1011 -1.0044 -1.5116 H 1 UNK 0.0584 42 H10 5.7221 -0.4061 -2.3897 H 1 UNK 0.0584 43 H11 1.5188 0.4954 -1.0242 H 1 UNK 0.0624 44 H12 2.9361 1.8927 2.6775 H 1 UNK 0.0622 45 H13 -4.9830 -0.3628 1.2199 H 1 UNK 0.0757 46 H14 0.0841 1.8913 -2.2888 H 1 UNK 0.0362 47 H15 -0.7177 3.2823 -1.5217 H 1 UNK 0.0362 48 H16 1.2655 3.6535 2.6528 H 1 UNK 0.0632 49 H17 -7.2346 0.4583 0.0670 H 1 UNK 0.0324 50 H18 -7.3822 -0.1437 1.6469 H 1 UNK 0.0324 51 H19 -5.0173 -2.9214 0.3667 H 1 UNK 0.0597 52 H20 -5.6695 -2.5578 1.9251 H 1 UNK 0.0597 53 H21 -8.8111 -1.6630 0.5422 H 1 UNK 0.0561 54 H22 -7.9724 -1.5070 -0.9615 H 1 UNK 0.0561 55 H23 -2.7613 3.0440 -0.3685 H 1 UNK 0.0622 56 H24 -0.8908 -0.2970 -2.0852 H 1 UNK 0.0622 57 H25 -4.8051 1.7555 -0.0789 H 1 UNK 0.0654 58 H26 -2.9315 -1.5911 -1.7989 H 1 UNK 0.0654 @BOND 1 1 22 1 2 2 12 1 3 2 13 1 4 3 9 1 5 4 10 1 6 5 11 1 7 6 15 1 8 7 24 1 9 7 25 1 10 8 19 1 11 8 27 1 12 9 10 1 13 9 11 1 14 10 12 1 15 11 13 1 16 12 14 1 17 13 15 1 18 14 16 ar 19 14 17 ar 20 16 18 ar 21 17 21 ar 22 18 20 1 23 18 22 ar 24 19 23 1 25 19 24 1 26 20 26 1 27 21 22 ar 28 23 25 1 29 26 28 ar 30 26 29 ar 31 27 30 ar 32 27 31 ar 33 28 30 ar 34 29 31 ar 35 3 32 1 36 4 33 1 37 5 34 1 38 6 35 1 39 9 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 13 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 17 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 31 58 1 @MOLECULE FDBD01640 66 68 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3863 -0.6684 -2.4396 O.3 1 UNK -0.3851 2 O1 0.5290 2.0996 1.2449 O.2 1 UNK -0.2758 3 O2 -1.6017 -3.1725 1.1382 O.3 1 UNK -0.4849 4 O3 -3.4841 -2.1027 -0.7649 O.3 1 UNK -0.4849 5 N 4.7394 -0.0406 0.1564 N.4 1 UNK 0.2366 6 N1 1.5636 1.6659 -0.7896 N.am 1 UNK -0.3047 7 C 4.4394 -0.2383 1.5742 C.3 1 UNK -0.0317 8 C1 6.1472 0.3545 0.1177 C.3 1 UNK -0.0317 9 C2 3.8680 0.9467 -0.4634 C.3 1 UNK -0.0103 10 C3 5.6695 -0.9753 2.0827 C.3 1 UNK -0.0077 11 C4 6.7926 -0.5829 1.1277 C.3 1 UNK -0.0077 12 C5 2.3847 0.5628 -0.3470 C.3 1 UNK 0.0930 13 C6 2.0020 -0.7558 -1.0634 C.3 1 UNK 0.1035 14 C7 0.5551 -1.1391 -0.9791 C.ar 1 UNK -0.0135 15 C8 0.6974 2.3463 0.0538 C.2 1 UNK 0.2135 16 C9 -0.0379 3.4550 -0.6782 C.3 1 UNK 0.0240 17 C10 -1.4232 3.7217 -0.0939 C.3 1 UNK -0.0448 18 C11 0.1145 -1.9773 0.0455 C.ar 1 UNK -0.0106 19 C12 -2.2950 2.4660 -0.1325 C.3 1 UNK -0.0526 20 C13 -0.3499 -0.6523 -1.9228 C.ar 1 UNK -0.0524 21 C14 -3.6718 2.7247 0.4840 C.3 1 UNK -0.0531 22 C15 -1.2332 -2.3298 0.1222 C.ar 1 UNK 0.1624 23 C16 -4.5282 1.4566 0.4787 C.3 1 UNK -0.0533 24 C17 -1.7000 -0.9934 -1.8390 C.ar 1 UNK -0.0159 25 C18 -2.1438 -1.8203 -0.8068 C.ar 1 UNK 0.1621 26 C19 -5.9090 1.6549 1.1074 C.3 1 UNK -0.0559 27 C20 -2.8993 -3.7335 0.9218 C.3 1 UNK 0.1237 28 C21 -3.8742 -2.6530 0.4963 C.3 1 UNK 0.1237 29 C22 -6.7374 0.3808 1.1685 C.3 1 UNK -0.0653 30 H 3.3222 -0.4205 -2.4988 H 1 UNK 0.2103 31 H1 4.5737 -0.8900 -0.3836 H 1 UNK 0.2034 32 H2 1.6213 1.9472 -1.7313 H 1 UNK 0.1493 33 H3 3.5565 -0.8291 1.7021 H 1 UNK 0.0814 34 H4 4.2483 0.6755 2.0970 H 1 UNK 0.0814 35 H5 6.2681 1.3768 0.4096 H 1 UNK 0.0814 36 H6 6.5786 0.2843 -0.8590 H 1 UNK 0.0814 37 H7 4.1226 1.0297 -1.4993 H 1 UNK 0.0834 38 H8 4.0086 1.8767 0.0467 H 1 UNK 0.0834 39 H9 5.5096 -2.0330 2.0598 H 1 UNK 0.0319 40 H10 5.8985 -0.7203 3.0963 H 1 UNK 0.0319 41 H11 7.5770 -0.0827 1.6562 H 1 UNK 0.0319 42 H12 7.2338 -1.4363 0.6566 H 1 UNK 0.0319 43 H13 2.2011 0.3643 0.6883 H 1 UNK 0.0581 44 H14 2.5302 -1.5275 -0.5434 H 1 UNK 0.0664 45 H15 -0.1466 3.1750 -1.7052 H 1 UNK 0.0358 46 H16 0.5374 4.3511 -0.5739 H 1 UNK 0.0358 47 H17 -1.8985 4.4934 -0.6627 H 1 UNK 0.0270 48 H18 -1.3068 4.0202 0.9270 H 1 UNK 0.0270 49 H19 0.7836 -2.3356 0.7447 H 1 UNK 0.0659 50 H20 -1.8083 1.6870 0.4163 H 1 UNK 0.0265 51 H21 -2.4313 2.1812 -1.1549 H 1 UNK 0.0265 52 H22 -0.0200 -0.0388 -2.6842 H 1 UNK 0.0622 53 H23 -4.1700 3.4845 -0.0811 H 1 UNK 0.0265 54 H24 -3.5354 3.0369 1.4983 H 1 UNK 0.0265 55 H25 -4.0119 0.6961 1.0264 H 1 UNK 0.0265 56 H26 -4.6825 1.1832 -0.5442 H 1 UNK 0.0265 57 H27 -2.3686 -0.6350 -2.5387 H 1 UNK 0.0655 58 H28 -6.4436 2.3789 0.5287 H 1 UNK 0.0263 59 H29 -5.7520 1.9765 2.1158 H 1 UNK 0.0263 60 H30 -3.2451 -4.1839 1.8287 H 1 UNK 0.0731 61 H31 -2.8360 -4.4701 0.1483 H 1 UNK 0.0731 62 H32 -4.8536 -3.0751 0.4097 H 1 UNK 0.0731 63 H33 -3.8746 -1.8750 1.2309 H 1 UNK 0.0731 64 H34 -6.9176 0.0246 0.1758 H 1 UNK 0.0230 65 H35 -7.6713 0.5853 1.6491 H 1 UNK 0.0230 66 H36 -6.2061 -0.3638 1.7236 H 1 UNK 0.0230 @BOND 1 1 13 1 2 2 15 2 3 3 22 1 4 3 27 1 5 4 25 1 6 4 28 1 7 5 7 1 8 5 8 1 9 5 9 1 10 6 12 1 11 6 15 am 12 7 10 1 13 8 11 1 14 9 12 1 15 10 11 1 16 12 13 1 17 13 14 1 18 14 18 ar 19 14 20 ar 20 15 16 1 21 16 17 1 22 17 19 1 23 18 22 ar 24 19 21 1 25 20 24 ar 26 21 23 1 27 22 25 ar 28 23 26 1 29 24 25 ar 30 26 29 1 31 27 28 1 32 1 30 1 33 5 31 1 34 6 32 1 35 7 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 13 44 1 47 16 45 1 48 16 46 1 49 17 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 23 56 1 59 24 57 1 60 26 58 1 61 26 59 1 62 27 60 1 63 27 61 1 64 28 62 1 65 28 63 1 66 29 64 1 67 29 65 1 68 29 66 1 @MOLECULE FDBD01641 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 F -1.2950 -1.0667 2.1233 F 1 UNK -0.2050 2 F1 -5.2711 -2.1678 -0.1935 F 1 UNK -0.2054 3 O 0.3026 0.3103 -1.5498 O.3 1 UNK -0.3733 4 N 2.3529 -0.6901 0.2407 N.4 1 UNK 0.2401 5 N1 -0.8396 2.2294 0.4039 N.ar 1 UNK -0.0925 6 N2 -2.0486 2.2726 0.9540 N.ar 1 UNK -0.1508 7 N3 -1.6565 4.0445 -0.4385 N.ar 1 UNK -0.1769 8 C 0.9946 -1.2223 0.1886 C.3 1 UNK 0.0163 9 C1 -0.0397 -0.1139 -0.2217 C.3 1 UNK 0.1973 10 C2 2.7689 -0.1718 -1.0739 C.3 1 UNK -0.0278 11 C3 3.3012 -1.6726 0.7685 C.3 1 UNK -0.0278 12 C4 0.0693 1.1243 0.7215 C.3 1 UNK 0.2134 13 C5 4.2919 -0.1042 -1.2814 C.3 1 UNK 0.0086 14 C6 4.6551 -1.0064 1.0630 C.3 1 UNK 0.0086 15 C7 0.9976 -2.4291 -0.7605 C.3 1 UNK -0.0183 16 C8 -1.4691 -0.6756 -0.2113 C.ar 1 UNK 0.0309 17 C9 5.0229 0.0224 0.0244 C.2 1 UNK -0.0666 18 C10 -1.9922 -1.1154 0.9795 C.ar 1 UNK 0.1324 19 C11 -2.1613 -0.7129 -1.3967 C.ar 1 UNK -0.0500 20 C12 5.9006 1.0048 0.2722 C.2 1 UNK -0.0991 21 C13 -3.2905 -1.6250 0.9856 C.ar 1 UNK 0.0092 22 C14 -3.4597 -1.2226 -1.3906 C.ar 1 UNK -0.0259 23 C15 -0.5989 3.2671 -0.4171 C.ar 1 UNK 0.2921 24 C16 -4.0243 -1.6786 -0.1995 C.ar 1 UNK 0.1261 25 C17 -2.5112 3.3998 0.4090 C.ar 1 UNK 0.1544 26 H 1.2056 0.6645 -1.5534 H 1 UNK 0.2111 27 H1 2.3533 0.0948 0.8921 H 1 UNK 0.2037 28 H2 -2.4799 1.6507 1.5837 H 1 UNK 0.2377 29 H3 0.6800 -1.5488 1.1578 H 1 UNK 0.0883 30 H4 2.3726 0.8160 -1.1841 H 1 UNK 0.0818 31 H5 2.3929 -0.8579 -1.8039 H 1 UNK 0.0818 32 H6 3.4406 -2.4507 0.0474 H 1 UNK 0.0818 33 H7 2.9096 -2.0794 1.6774 H 1 UNK 0.0818 34 H8 -0.1391 0.8001 1.7197 H 1 UNK 0.1090 35 H9 1.0603 1.5080 0.5964 H 1 UNK 0.1090 36 H10 4.5218 0.7441 -1.8917 H 1 UNK 0.0362 37 H11 4.6058 -1.0114 -1.7540 H 1 UNK 0.0362 38 H12 5.4131 -1.7613 1.0834 H 1 UNK 0.0362 39 H13 4.5765 -0.5068 2.0060 H 1 UNK 0.0362 40 H14 1.3108 -2.1160 -1.7346 H 1 UNK 0.0285 41 H15 0.0114 -2.8402 -0.8179 H 1 UNK 0.0285 42 H16 1.6727 -3.1722 -0.3905 H 1 UNK 0.0285 43 H17 -1.7313 -0.3721 -2.2708 H 1 UNK 0.0623 44 H18 6.1279 1.6915 -0.4639 H 1 UNK 0.0534 45 H19 6.3490 1.0744 1.1991 H 1 UNK 0.0534 46 H20 -3.7083 -1.9624 1.8669 H 1 UNK 0.0675 47 H21 -4.0026 -1.2623 -2.2674 H 1 UNK 0.0646 48 H22 0.2741 3.4262 -0.9439 H 1 UNK 0.1643 49 H23 -3.4555 3.7613 0.6152 H 1 UNK 0.1082 @BOND 1 1 18 1 2 2 24 1 3 3 9 1 4 4 8 1 5 4 10 1 6 4 11 1 7 5 6 ar 8 5 12 1 9 5 23 ar 10 6 25 ar 11 7 23 ar 12 7 25 ar 13 8 9 1 14 8 15 1 15 9 12 1 16 9 16 1 17 10 13 1 18 11 14 1 19 13 17 1 20 14 17 1 21 16 18 ar 22 16 19 ar 23 17 20 2 24 18 21 ar 25 19 22 ar 26 21 24 ar 27 22 24 ar 28 3 26 1 29 4 27 1 30 6 28 1 31 8 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 15 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 25 49 1 @MOLECULE FDBD01642 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C 14.5943 -17.9625 -0.0009 C.ar 1 UNK 0.0000 2 C1 14.7188 -19.3542 0.0004 C.ar 1 UNK 0.0000 3 C2 15.9860 -19.9429 0.0011 C.ar 1 UNK 0.0000 4 C3 17.1312 -19.1425 0.0004 C.ar 1 UNK 0.0000 5 C4 17.0045 -17.7503 -0.0010 C.ar 1 UNK 0.0000 6 C5 15.7381 -17.1601 -0.0017 C.ar 1 UNK 0.0000 7 F 13.6311 -20.1186 0.0011 F 1 UNK 0.0000 8 C6 18.5074 -19.8043 0.0011 C.3 1 UNK 0.0000 9 O 19.5579 -18.8327 0.0010 O.3 1 UNK 0.0000 10 B 18.5046 -17.4412 -0.0010 B 1 UNK 0.0000 11 O1 19.4072 -15.8345 -0.0025 O.3 1 UNK 0.0000 12 H 13.6584 -17.5277 -0.0013 H 1 UNK 0.0000 13 H1 16.0762 -20.9709 0.0021 H 1 UNK 0.0000 14 H2 15.6476 -16.1321 -0.0028 H 1 UNK 0.0000 15 H3 18.5994 -20.4156 -0.8723 H 1 UNK 0.0000 16 H4 18.5956 -20.3932 0.8901 H 1 UNK 0.0000 17 H5 18.7682 -15.1047 -0.0036 H 1 UNK 0.0000 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 5 10 1 10 8 9 1 11 9 10 1 12 10 11 1 13 1 12 1 14 3 13 1 15 6 14 1 16 8 15 1 17 8 16 1 18 11 17 1 @MOLECULE FDBD01643 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 P 8.0409 -1.7054 0.2703 P.3 1 UNK -0.0149 2 F -1.1142 1.4715 1.9281 F 1 UNK -0.2048 3 O 5.2147 1.5948 0.2112 O.3 1 UNK -0.4428 4 O1 7.2073 -0.3892 -0.1706 O.3 1 UNK -0.3635 5 O2 3.5947 2.0635 1.7276 O.2 1 UNK -0.2259 6 O3 7.9278 -2.6797 -1.0154 O.3 1 UNK -0.5770 7 O4 7.0651 -2.4048 1.3538 O.3 1 UNK -0.5770 8 O5 9.4367 -1.4392 0.7531 O.2 1 UNK -0.6377 9 N 3.0994 1.0403 -0.3476 N.am 1 UNK -0.2336 10 N1 -4.4051 -1.0908 0.3401 N.ar 1 UNK -0.2511 11 N2 -7.1284 -1.5139 0.4238 N.ar 1 UNK -0.1291 12 N3 -8.4325 -1.2522 0.2568 N.ar 1 UNK -0.1659 13 N4 -7.5527 0.5134 -0.4915 N.ar 1 UNK -0.1062 14 N5 -8.7306 -0.0619 -0.2821 N.ar 1 UNK -0.0460 15 C 5.3117 0.8136 -0.9879 C.3 1 UNK 0.1442 16 C1 3.8932 0.7539 -1.5125 C.3 1 UNK 0.0623 17 C2 5.8801 -0.5549 -0.6385 C.3 1 UNK 0.0894 18 C3 1.6876 0.8576 -0.3119 C.ar 1 UNK 0.0423 19 C4 3.9066 1.5973 0.6409 C.2 1 UNK 0.4077 20 C5 0.9540 1.2581 0.8090 C.ar 1 UNK -0.0043 21 C6 1.0251 0.2773 -1.3979 C.ar 1 UNK -0.0394 22 C7 -1.0851 0.5005 -0.2425 C.ar 1 UNK 0.0189 23 C8 -0.4291 1.0801 0.8436 C.ar 1 UNK 0.1329 24 C9 -0.3579 0.0991 -1.3631 C.ar 1 UNK -0.0495 25 C10 -2.5199 0.3141 -0.2115 C.ar 1 UNK 0.0030 26 C11 -3.3781 1.3005 -0.6802 C.ar 1 UNK -0.0504 27 C12 -3.0756 -0.8524 0.2843 C.ar 1 UNK 0.0362 28 C13 -4.7523 1.0922 -0.6394 C.ar 1 UNK -0.0319 29 C14 -5.2111 -0.1096 -0.1244 C.ar 1 UNK 0.1114 30 C15 -6.6188 -0.3793 -0.0595 C.ar 1 UNK 0.2226 31 C16 -9.4538 -2.1943 0.6338 C.3 1 UNK 0.0516 32 H 5.9647 1.2207 -1.7313 H 1 UNK 0.0774 33 H1 3.7348 1.4880 -2.2747 H 1 UNK 0.0507 34 H2 3.6520 -0.1858 -1.9639 H 1 UNK 0.0507 35 H3 5.2831 -1.0086 0.1249 H 1 UNK 0.0600 36 H4 5.8744 -1.1840 -1.5040 H 1 UNK 0.0600 37 H5 1.4375 1.6869 1.6136 H 1 UNK 0.0665 38 H6 1.5612 -0.0202 -2.2280 H 1 UNK 0.0636 39 H7 -0.8432 -0.3298 -2.1666 H 1 UNK 0.0625 40 H8 -2.9980 2.1830 -1.0566 H 1 UNK 0.0625 41 H9 -2.4366 -1.5843 0.6323 H 1 UNK 0.0836 42 H10 -5.4098 1.8101 -0.9819 H 1 UNK 0.0640 43 H11 -8.9967 -3.0721 1.0406 H 1 UNK 0.0491 44 H12 -10.0304 -2.4590 -0.2278 H 1 UNK 0.0491 45 H13 -10.0933 -1.7519 1.3688 H 1 UNK 0.0491 @BOND 1 1 4 1 2 1 6 1 3 1 7 1 4 1 8 2 5 2 23 1 6 3 15 1 7 3 19 1 8 4 17 1 9 5 19 2 10 9 16 1 11 9 18 1 12 9 19 am 13 10 27 ar 14 10 29 ar 15 11 12 ar 16 11 30 ar 17 12 14 ar 18 12 31 1 19 13 14 ar 20 13 30 ar 21 15 16 1 22 15 17 1 23 18 20 ar 24 18 21 ar 25 20 23 ar 26 21 24 ar 27 22 23 ar 28 22 24 ar 29 22 25 1 30 25 26 ar 31 25 27 ar 32 26 28 ar 33 28 29 ar 34 29 30 1 35 15 32 1 36 16 33 1 37 16 34 1 38 17 35 1 39 17 36 1 40 20 37 1 41 21 38 1 42 24 39 1 43 26 40 1 44 27 41 1 45 28 42 1 46 31 43 1 47 31 44 1 48 31 45 1 @MOLECULE FDBD01644 58 62 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.3051 -3.0320 -0.3263 F 1 UNK -0.2395 2 O 5.5234 -0.0678 1.4459 O.3 1 UNK -0.3602 3 O1 -3.7117 -2.6469 -0.2258 O.2 1 UNK -0.2960 4 O2 -6.0192 -1.6912 0.5540 O.co2 1 UNK -0.5489 5 O3 -6.4480 0.3711 -0.3367 O.co2 1 UNK -0.5489 6 N 2.2654 -0.5005 -0.0311 N.4 1 UNK 0.2465 7 N1 -2.3398 1.1671 0.2151 N.4 1 UNK 0.2419 8 N2 5.5920 0.1600 -1.4233 N.4 1 UNK 0.2366 9 N3 1.0680 2.6913 0.3684 N.1 1 UNK -0.1959 10 C -2.0099 2.6041 0.3836 C.3 1 UNK -0.0201 11 C1 4.3797 0.2752 -0.6279 C.3 1 UNK 0.0500 12 C2 4.5124 -0.6027 0.6085 C.3 1 UNK 0.1454 13 C3 -1.7275 3.4625 -0.8012 C.3 1 UNK -0.0046 14 C4 -2.9864 3.6594 -0.0085 C.3 1 UNK -0.0046 15 C5 3.0725 -0.2304 -1.2306 C.3 1 UNK 0.0153 16 C6 3.0982 -0.5453 1.1791 C.3 1 UNK 0.0012 17 C7 0.9040 -0.7091 -0.0419 C.3 1 UNK 0.0324 18 C8 -1.3865 0.1178 0.0802 C.3 1 UNK 0.0106 19 C9 6.7244 0.6120 -0.5974 C.3 1 UNK -0.0091 20 C10 6.7818 -0.1214 0.7520 C.3 1 UNK 0.0883 21 C11 -0.0010 0.3473 0.0940 C.3 1 UNK 0.1342 22 C12 -1.8335 -1.2124 -0.0749 C.3 1 UNK 0.0653 23 C13 -3.6887 0.8700 0.1928 C.3 1 UNK -0.0163 24 C14 0.4429 -2.0135 -0.1943 C.3 1 UNK 0.1454 25 C15 -0.9257 -2.2699 -0.2112 C.3 1 UNK -0.0016 26 C16 -4.2172 -0.3519 0.0518 C.3 1 UNK 0.0970 27 C17 -3.2913 -1.5039 -0.0951 C.2 1 UNK 0.1554 28 C18 0.5914 1.6464 0.2462 C.1 1 UNK 0.0773 29 C19 -5.6749 -0.4852 0.0548 C.2 1 UNK 0.0571 30 H 1.2455 -0.5142 -0.0312 H 1 UNK 0.2041 31 H1 -1.3390 0.9729 0.1835 H 1 UNK 0.2040 32 H2 5.5162 0.7442 -2.2560 H 1 UNK 0.2020 33 H3 5.7319 -0.8067 -1.7170 H 1 UNK 0.2020 34 H4 -1.4822 2.3618 1.2823 H 1 UNK 0.0851 35 H5 4.3112 1.3339 -0.4889 H 1 UNK 0.0932 36 H6 4.8196 -1.6158 0.4528 H 1 UNK 0.0709 37 H7 -1.7743 3.0478 -1.7864 H 1 UNK 0.0322 38 H8 -0.9172 4.0916 -1.1054 H 1 UNK 0.0322 39 H9 -3.1055 4.5316 0.5997 H 1 UNK 0.0322 40 H10 -4.0314 3.6777 -0.2377 H 1 UNK 0.0322 41 H11 2.6150 0.5150 -1.8470 H 1 UNK 0.0872 42 H12 3.1929 -1.0804 -1.8693 H 1 UNK 0.0872 43 H13 2.8824 -1.4146 1.7645 H 1 UNK 0.0842 44 H14 2.9381 0.2835 1.8367 H 1 UNK 0.0842 45 H15 0.5785 0.2992 0.1072 H 1 UNK 0.0895 46 H16 -1.3988 1.1793 0.2144 H 1 UNK 0.0873 47 H17 6.6224 1.6616 -0.4160 H 1 UNK 0.0837 48 H18 7.6277 0.3970 -1.1291 H 1 UNK 0.0837 49 H19 7.0376 -1.1458 0.5783 H 1 UNK 0.0613 50 H20 7.5169 0.3621 1.3609 H 1 UNK 0.0613 51 H21 -1.0507 0.5542 0.1092 H 1 UNK 0.0568 52 H22 -0.9093 -0.6769 -0.0121 H 1 UNK 0.0434 53 H23 -4.0909 1.4460 -0.6143 H 1 UNK 0.0825 54 H24 -3.9381 1.0632 1.2152 H 1 UNK 0.0825 55 H25 1.2910 -1.3699 -0.0874 H 1 UNK 0.0709 56 H26 -1.1406 -2.7441 -1.1460 H 1 UNK 0.0304 57 H27 -1.0811 -2.8463 0.6768 H 1 UNK 0.0304 58 H28 -4.6779 -1.3017 -0.1229 H 1 UNK 0.0491 @BOND 1 1 24 1 2 2 12 1 3 2 20 1 4 3 27 2 5 4 29 ar 6 5 29 ar 7 6 15 1 8 6 16 1 9 6 17 1 10 7 10 1 11 7 18 1 12 7 23 1 13 8 11 1 14 8 19 1 15 9 28 3 16 10 13 1 17 10 14 1 18 11 12 1 19 11 15 1 20 12 16 1 21 13 14 1 22 17 21 1 23 17 24 1 24 18 21 1 25 18 22 1 26 19 20 1 27 21 28 1 28 22 25 1 29 22 27 1 30 23 26 1 31 24 25 1 32 26 27 1 33 26 29 1 34 6 30 1 35 7 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 11 35 1 40 12 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 19 48 1 53 20 49 1 54 20 50 1 55 21 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 24 55 1 60 25 56 1 61 25 57 1 62 26 58 1 @MOLECULE FDBD01645 74 77 0 0 0 SMALL GASTEIGER @ATOM 1 F 6.7502 -1.5363 -0.9178 F 1 UNK -0.1659 2 F1 6.6627 0.0804 -2.3608 F 1 UNK -0.1659 3 F2 7.6638 0.3818 -0.4540 F 1 UNK -0.1659 4 F3 2.2314 3.8337 0.6850 F 1 UNK -0.1659 5 F4 4.3406 4.3385 0.7142 F 1 UNK -0.1659 6 F5 3.3263 4.0267 -1.1839 F 1 UNK -0.1659 7 O 0.1797 -0.5461 2.3793 O.2 1 UNK -0.2743 8 N -5.1358 1.1705 -0.1420 N.pl3 1 UNK -0.3050 9 N1 -7.7752 2.2340 -0.3909 N.4 1 UNK 0.2353 10 N2 0.1578 -0.5122 0.0550 N.am 1 UNK -0.2718 11 N3 -2.7928 1.6697 -0.0524 N.ar 1 UNK -0.2384 12 C -5.9806 0.7807 -1.2750 C.3 1 UNK 0.0538 13 C1 -5.4779 2.4482 0.4956 C.3 1 UNK 0.0538 14 C2 -7.4617 0.8953 -0.9053 C.3 1 UNK -0.0160 15 C3 -6.9747 2.5081 0.8089 C.3 1 UNK -0.0160 16 C4 2.3036 -1.1475 1.4108 C.3 1 UNK 0.0667 17 C5 -3.8031 0.7466 -0.0918 C.ar 1 UNK 0.1222 18 C6 3.2567 -0.1465 0.7443 C.ar 1 UNK -0.0319 19 C7 0.8080 -0.7094 1.3238 C.2 1 UNK 0.2296 20 C8 -1.1857 -0.1355 0.0053 C.ar 1 UNK 0.0620 21 C9 -2.2183 -1.0659 -0.0350 C.ar 1 UNK 0.0085 22 C10 2.7116 -1.1728 2.9118 C.3 1 UNK -0.0474 23 C11 2.4167 -2.6131 0.9266 C.3 1 UNK -0.0474 24 C12 -9.2023 2.3476 -0.0922 C.3 1 UNK -0.0430 25 C13 -3.5379 -0.6300 -0.0840 C.ar 1 UNK -0.0122 26 C14 -1.5229 1.2084 -0.0053 C.ar 1 UNK 0.0517 27 C15 2.9053 1.1815 0.7294 C.ar 1 UNK -0.0459 28 C16 4.4215 -0.6207 0.1912 C.ar 1 UNK -0.0459 29 C17 -1.9502 -2.4910 -0.0269 C.ar 1 UNK -0.0130 30 C18 0.9297 -0.7132 -1.2094 C.3 1 UNK 0.0084 31 C19 3.7719 2.0915 0.1238 C.ar 1 UNK 0.0556 32 C20 5.2882 0.2892 -0.4146 C.ar 1 UNK 0.0556 33 C21 4.9634 1.6454 -0.4482 C.ar 1 UNK -0.0385 34 C22 -1.7720 -3.1960 -1.2168 C.ar 1 UNK -0.0427 35 C23 -1.8716 -3.1550 1.1968 C.ar 1 UNK -0.0537 36 C24 6.5627 -0.1876 -1.0253 C.3 1 UNK 0.4174 37 C25 3.4248 3.5416 0.0881 C.3 1 UNK 0.4174 38 C26 -1.5147 -4.5666 -1.1828 C.ar 1 UNK -0.0583 39 C27 -1.8489 -2.5172 -2.5469 C.3 1 UNK -0.0391 40 C28 -1.6144 -4.5256 1.2307 C.ar 1 UNK -0.0612 41 C29 -1.4360 -5.2313 0.0410 C.ar 1 UNK -0.0615 42 H -7.5440 2.9238 -1.1058 H 1 UNK 0.2032 43 H1 -5.7625 -0.2315 -1.5447 H 1 UNK 0.0517 44 H2 -5.7782 1.4341 -2.0978 H 1 UNK 0.0517 45 H3 -5.2243 3.2505 -0.1654 H 1 UNK 0.0517 46 H4 -4.9295 2.5359 1.4102 H 1 UNK 0.0517 47 H5 -8.0549 0.7075 -1.7758 H 1 UNK 0.0830 48 H6 -7.6781 0.1781 -0.1413 H 1 UNK 0.0830 49 H7 -7.2049 1.7788 1.5572 H 1 UNK 0.0830 50 H8 -7.2105 3.4915 1.1585 H 1 UNK 0.0830 51 H9 2.6552 -0.1827 3.3135 H 1 UNK 0.0243 52 H10 3.7131 -1.5383 3.0031 H 1 UNK 0.0243 53 H11 2.0471 -1.8149 3.4513 H 1 UNK 0.0243 54 H12 2.1477 -2.6688 -0.1075 H 1 UNK 0.0243 55 H13 1.7573 -3.2302 1.5004 H 1 UNK 0.0243 56 H14 3.4233 -2.9536 1.0522 H 1 UNK 0.0243 57 H15 -9.4679 1.6315 0.6572 H 1 UNK 0.0778 58 H16 -9.7686 2.1609 -0.9806 H 1 UNK 0.0778 59 H17 -9.4145 3.3335 0.2654 H 1 UNK 0.0778 60 H18 -4.3124 -1.3114 -0.1142 H 1 UNK 0.0658 61 H19 -0.7574 1.8999 0.0246 H 1 UNK 0.0849 62 H20 2.0208 1.4985 1.1563 H 1 UNK 0.0626 63 H21 4.6500 -1.6266 0.2231 H 1 UNK 0.0626 64 H22 1.9339 -0.9971 -0.9729 H 1 UNK 0.0433 65 H23 0.9394 0.1981 -1.7701 H 1 UNK 0.0433 66 H24 0.4683 -1.4844 -1.7902 H 1 UNK 0.0433 67 H25 5.6045 2.3186 -0.8962 H 1 UNK 0.0629 68 H26 -2.0037 -2.6326 2.0770 H 1 UNK 0.0624 69 H27 -1.3826 -5.0888 -2.0631 H 1 UNK 0.0620 70 H28 -2.0508 -1.4761 -2.4049 H 1 UNK 0.0278 71 H29 -2.6334 -2.9568 -3.1268 H 1 UNK 0.0278 72 H30 -0.9176 -2.6330 -3.0608 H 1 UNK 0.0278 73 H31 -1.5561 -5.0174 2.1361 H 1 UNK 0.0618 74 H32 -1.2458 -6.2453 0.0661 H 1 UNK 0.0618 @BOND 1 1 36 1 2 2 36 1 3 3 36 1 4 4 37 1 5 5 37 1 6 6 37 1 7 7 19 2 8 8 12 1 9 8 13 1 10 8 17 1 11 9 14 1 12 9 15 1 13 9 24 1 14 10 19 am 15 10 20 1 16 10 30 1 17 11 17 ar 18 11 26 ar 19 12 14 1 20 13 15 1 21 16 18 1 22 16 19 1 23 16 22 1 24 16 23 1 25 17 25 ar 26 18 27 ar 27 18 28 ar 28 20 21 ar 29 20 26 ar 30 21 25 ar 31 21 29 1 32 27 31 ar 33 28 32 ar 34 29 34 ar 35 29 35 ar 36 31 33 ar 37 31 37 1 38 32 33 ar 39 32 36 1 40 34 38 ar 41 34 39 1 42 35 40 ar 43 38 41 ar 44 40 41 ar 45 9 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 22 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 23 56 1 60 24 57 1 61 24 58 1 62 24 59 1 63 25 60 1 64 26 61 1 65 27 62 1 66 28 63 1 67 30 64 1 68 30 65 1 69 30 66 1 70 33 67 1 71 35 68 1 72 38 69 1 73 39 70 1 74 39 71 1 75 39 72 1 76 40 73 1 77 41 74 1 @MOLECULE FDBD01646 100 104 0 0 0 SMALL USER_CHARGES @ATOM 1 C 8.9319 2.4282 0.1885 C.3 1 UNK 0.0365 2 O 10.2312 1.9397 -0.1549 O.3 1 UNK -0.3807 3 C1 11.2216 2.6585 0.5843 C.3 1 UNK 0.0706 4 C2 12.6194 2.1343 0.2082 C.3 1 UNK 0.0711 5 O1 13.6127 2.8556 0.9436 O.3 1 UNK -0.3752 6 C3 14.9182 2.3834 0.5948 C.3 1 UNK 0.0711 7 C4 15.2752 2.7989 -0.8471 C.3 1 UNK 0.0711 8 O2 16.5031 2.1883 -1.2576 O.3 1 UNK -0.3752 9 C5 17.6003 2.7645 -0.5424 C.3 1 UNK 0.0711 10 C6 18.9109 2.0975 -0.9974 C.3 1 UNK 0.0711 11 O3 20.0136 2.7004 -0.3133 O.3 1 UNK -0.3752 12 C7 21.2401 2.0907 -0.7290 C.3 1 UNK 0.0711 13 C8 21.3354 0.6455 -0.1978 C.3 1 UNK 0.0711 14 O4 22.5828 0.0517 -0.5739 O.3 1 UNK -0.3752 15 C9 23.6565 0.6784 0.1349 C.3 1 UNK 0.0711 16 C10 24.9910 0.0209 -0.2620 C.3 1 UNK 0.0711 17 O5 26.0671 0.7283 0.3591 O.3 1 UNK -0.3752 18 C11 27.3083 0.1018 0.0258 C.3 1 UNK 0.0711 19 C12 28.4598 0.8724 0.6969 C.3 1 UNK 0.0711 20 O6 29.6615 0.0989 0.6273 O.3 1 UNK -0.3752 21 C13 30.7288 0.7987 1.2747 C.3 1 UNK 0.0711 22 C14 31.1562 2.0248 0.4413 C.3 1 UNK 0.0715 23 O7 32.3585 2.6009 0.9677 O.3 1 UNK -0.3706 24 C15 33.4451 1.6667 0.9124 C.3 1 UNK 0.0965 25 C16 34.6281 2.2128 1.7344 C.3 1 UNK -0.0203 26 C17 35.7103 1.1224 1.8368 C.3 1 UNK -0.0152 27 C18 36.3002 0.9229 0.4296 C.3 1 UNK 0.1219 28 C19 37.3476 -0.2219 0.4046 C.3 1 UNK 0.0139 29 C20 36.8063 -1.6141 0.8488 C.3 1 UNK 0.0187 30 C21 35.3596 -1.8555 0.4137 C.ar 1 UNK -0.0343 31 C22 34.6481 -3.0485 0.5862 C.ar 1 UNK -0.0544 32 C23 33.2957 -3.1261 0.2151 C.ar 1 UNK -0.0162 33 C24 32.6153 -2.0221 -0.3183 C.ar 1 UNK 0.1588 34 C25 33.3352 -0.8421 -0.5050 C.ar 1 UNK 0.1664 35 C26 34.6747 -0.8093 -0.1877 C.ar 1 UNK 0.0142 36 C27 35.1950 0.5403 -0.5749 C.3 1 UNK 0.0775 37 C28 33.8336 1.3063 -0.5463 C.3 1 UNK 0.1390 38 O8 32.8169 0.3536 -0.9845 O.3 1 UNK -0.4813 39 C29 35.7885 0.4502 -1.9955 C.3 1 UNK 0.0036 40 C30 36.9470 -0.5722 -2.0073 C.3 1 UNK -0.0302 41 N 37.9330 -0.2814 -0.9497 N.4 1 UNK 0.2425 42 C31 39.0463 -1.2401 -1.0211 C.3 1 UNK -0.0129 43 C32 40.2296 -0.7100 -0.2643 C.2 1 UNK -0.0465 44 C33 41.3213 -0.2875 -0.9059 C.2 1 UNK -0.0977 45 O9 31.2675 -2.0998 -0.6475 O.3 1 UNK -0.5033 46 O10 36.9255 2.1422 0.0166 O.3 1 UNK -0.3820 47 H 8.1908 1.8901 -0.3648 H 1 UNK 0.0524 48 H1 8.8681 3.4696 -0.0490 H 1 UNK 0.0524 49 H2 8.7645 2.2905 1.2363 H 1 UNK 0.0524 50 H3 11.0573 2.5176 1.6322 H 1 UNK 0.0582 51 H4 11.1557 3.7007 0.3513 H 1 UNK 0.0582 52 H5 12.7818 2.2720 -0.8404 H 1 UNK 0.0583 53 H6 12.6858 1.0931 0.4455 H 1 UNK 0.0583 54 H7 14.9381 1.3162 0.6689 H 1 UNK 0.0583 55 H8 15.6324 2.8130 1.2658 H 1 UNK 0.0583 56 H9 15.3796 3.8629 -0.8909 H 1 UNK 0.0583 57 H10 14.4934 2.4766 -1.5027 H 1 UNK 0.0583 58 H11 17.4648 2.6071 0.5073 H 1 UNK 0.0583 59 H12 17.6452 3.8150 -0.7407 H 1 UNK 0.0583 60 H13 19.0306 2.2287 -2.0526 H 1 UNK 0.0583 61 H14 18.8776 1.0524 -0.7702 H 1 UNK 0.0583 62 H15 22.0624 2.6600 -0.3488 H 1 UNK 0.0583 63 H16 21.2688 2.0678 -1.7984 H 1 UNK 0.0583 64 H17 20.5332 0.0671 -0.6063 H 1 UNK 0.0583 65 H18 21.2709 0.6655 0.8701 H 1 UNK 0.0583 66 H19 23.5026 0.5644 1.1876 H 1 UNK 0.0583 67 H20 23.6858 1.7190 -0.1123 H 1 UNK 0.0583 68 H21 25.1055 0.0571 -1.3252 H 1 UNK 0.0583 69 H22 24.9986 -0.9995 0.0599 H 1 UNK 0.0583 70 H23 27.4411 0.1127 -1.0359 H 1 UNK 0.0583 71 H24 27.3041 -0.9111 0.3708 H 1 UNK 0.0583 72 H25 28.2145 1.0573 1.7219 H 1 UNK 0.0583 73 H26 28.6070 1.8030 0.1896 H 1 UNK 0.0583 74 H27 31.5648 0.1402 1.3863 H 1 UNK 0.0583 75 H28 30.3915 1.1330 2.2335 H 1 UNK 0.0583 76 H29 30.3757 2.7563 0.4669 H 1 UNK 0.0583 77 H30 31.3374 1.7104 -0.5653 H 1 UNK 0.0583 78 H31 33.1338 0.7421 1.3519 H 1 UNK 0.0633 79 H32 34.2919 2.4783 2.7149 H 1 UNK 0.0292 80 H33 35.0320 3.0804 1.2558 H 1 UNK 0.0292 81 H34 35.2761 0.2081 2.1839 H 1 UNK 0.0296 82 H35 36.4738 1.4128 2.5279 H 1 UNK 0.0296 83 H36 38.0919 0.0111 1.1372 H 1 UNK 0.0883 84 H37 36.8569 -1.6758 1.9158 H 1 UNK 0.0369 85 H38 37.4124 -2.3599 0.3782 H 1 UNK 0.0369 86 H39 35.1191 -3.8744 0.9877 H 1 UNK 0.0622 87 H40 32.7904 -4.0175 0.3380 H 1 UNK 0.0655 88 H41 33.9063 2.1879 -1.1483 H 1 UNK 0.0769 89 H42 36.1577 1.4106 -2.2891 H 1 UNK 0.0328 90 H43 35.0285 0.1351 -2.6796 H 1 UNK 0.0328 91 H44 37.4354 -0.5337 -2.9585 H 1 UNK 0.0815 92 H45 36.5390 -1.5451 -1.8287 H 1 UNK 0.0815 93 H46 38.2907 0.6575 -1.1257 H 1 UNK 0.2041 94 H47 39.3190 -1.3909 -2.0447 H 1 UNK 0.0861 95 H48 38.7388 -2.1685 -0.5869 H 1 UNK 0.0861 96 H49 40.1986 -0.6717 0.7665 H 1 UNK 0.0619 97 H50 41.3601 -0.3226 -1.9366 H 1 UNK 0.0534 98 H51 42.1265 0.0742 -0.3712 H 1 UNK 0.0534 99 H52 30.7984 -2.9002 -0.5158 H 1 UNK 0.2923 100 H53 37.6202 2.3802 0.6504 H 1 UNK 0.2105 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 21 22 1 22 22 23 1 23 23 24 1 24 24 25 1 25 24 37 1 26 25 26 1 27 26 27 1 28 27 28 1 29 27 36 1 30 27 46 1 31 28 29 1 32 28 41 1 33 29 30 1 34 30 31 ar 35 30 35 ar 36 31 32 ar 37 32 33 ar 38 33 34 ar 39 33 45 1 40 34 35 ar 41 34 38 1 42 36 35 1 43 36 37 1 44 36 39 1 45 37 38 1 46 39 40 1 47 40 41 1 48 41 42 1 49 42 43 1 50 43 44 2 51 1 47 1 52 1 48 1 53 1 49 1 54 3 50 1 55 3 51 1 56 4 52 1 57 4 53 1 58 6 54 1 59 6 55 1 60 7 56 1 61 7 57 1 62 9 58 1 63 9 59 1 64 10 60 1 65 10 61 1 66 12 62 1 67 12 63 1 68 13 64 1 69 13 65 1 70 15 66 1 71 15 67 1 72 16 68 1 73 16 69 1 74 18 70 1 75 18 71 1 76 19 72 1 77 19 73 1 78 21 74 1 79 21 75 1 80 22 76 1 81 22 77 1 82 24 78 1 83 25 79 1 84 25 80 1 85 26 81 1 86 26 82 1 87 28 83 1 88 29 84 1 89 29 85 1 90 31 86 1 91 32 87 1 92 37 88 1 93 39 89 1 94 39 90 1 95 40 91 1 96 40 92 1 97 41 93 1 98 42 94 1 99 42 95 1 100 43 96 1 101 44 97 1 102 44 98 1 103 45 99 1 104 46 100 1 @MOLECULE FDBD01647 81 84 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4985 -2.2254 -1.7229 S.3 1 UNK -0.1310 2 S1 -6.9076 1.7370 -2.5627 S.2 1 UNK 0.0491 3 O -1.7570 -2.2923 2.7529 O.2 1 UNK -0.2731 4 O1 1.6406 -1.7027 2.7936 O.co2 1 UNK -0.5433 5 O2 1.6088 -3.9842 2.9577 O.co2 1 UNK -0.5433 6 O3 -4.4087 -0.8439 1.6607 O.2 1 UNK -0.2683 7 O4 -2.4862 1.5455 1.2176 O.2 1 UNK -0.3811 8 O5 3.4505 2.1146 0.6961 O.2 1 UNK -0.2528 9 O6 0.7376 2.8843 1.9968 O.co2 1 UNK -0.5457 10 O7 -0.4524 1.1469 2.8239 O.co2 1 UNK -0.5457 11 N -0.5168 -2.8938 0.8437 N.am 1 UNK -0.2532 12 N1 -2.9420 -1.2837 -0.1184 N.am 1 UNK -0.2963 13 N2 3.8714 -2.0666 -0.6187 N.4 1 UNK 0.3378 14 N3 4.8153 -2.1003 -1.7205 N.4 1 UNK 0.3567 15 N4 4.8471 1.4101 -1.0662 N.am 1 UNK -0.2816 16 N5 6.1710 -0.6232 -3.0048 N.4 1 UNK 0.2575 17 N6 -3.4927 1.8361 0.2861 N.2 1 UNK -0.0751 18 N7 -6.0403 -0.2765 -1.2921 N.ar 1 UNK -0.2024 19 N8 -5.6080 2.0322 -1.5505 N.ar 1 UNK -0.1854 20 N9 4.7149 3.6597 -0.4693 N.am 1 UNK -0.2943 21 N10 -7.8877 -0.7541 -2.7170 N.pl3 1 UNK -0.3363 22 N11 2.6276 6.6235 0.3831 N.4 1 UNK 0.2196 23 C -1.2243 -3.1990 -0.3846 C.3 1 UNK 0.1041 24 C1 -2.4738 -2.6034 0.3030 C.3 1 UNK 0.1286 25 C2 -1.5951 -2.5707 1.5880 C.2 1 UNK 0.2438 26 C3 0.8305 -2.9679 0.9902 C.2 1 UNK 0.0649 27 C4 1.6463 -3.0564 -0.0856 C.2 1 UNK 0.0092 28 C5 1.1516 -2.9831 -1.5279 C.3 1 UNK 0.0237 29 C6 3.1443 -3.2234 -0.0034 C.3 1 UNK 0.0204 30 C7 1.4211 -2.8754 2.3919 C.2 1 UNK 0.0861 31 C8 -3.8610 -0.5485 0.6106 C.2 1 UNK 0.2700 32 C9 3.7932 -0.7361 -0.2658 C.3 1 UNK 0.0261 33 C10 5.2807 -0.8315 -2.0109 C.3 1 UNK 0.0463 34 C11 4.6577 0.0480 -1.1144 C.3 1 UNK 0.1548 35 C12 -4.1853 0.7805 -0.0191 C.2 1 UNK 0.2085 36 C13 5.1873 -3.3249 -2.3946 C.3 1 UNK -0.0092 37 C14 -5.3123 0.8610 -0.9867 C.ar 1 UNK 0.1969 38 C15 4.2590 2.3664 -0.1942 C.2 1 UNK 0.3005 39 C16 -1.4060 2.4380 0.9924 C.3 1 UNK 0.1718 40 C17 -6.9642 0.0693 -2.1615 C.ar 1 UNK 0.1758 41 C18 -0.8908 2.2084 -0.4253 C.3 1 UNK -0.0172 42 C19 -1.9173 3.8605 1.2009 C.3 1 UNK -0.0172 43 C20 4.2780 4.8231 0.2676 C.3 1 UNK 0.0530 44 C21 -0.3512 2.0740 2.0290 C.2 1 UNK 0.0871 45 C22 3.0451 5.4474 -0.3690 C.3 1 UNK -0.0194 46 H -2.5892 -0.9025 -0.9547 H 1 UNK 0.1499 47 H1 3.3725 -2.8476 -0.1926 H 1 UNK 0.2361 48 H2 5.2334 -2.7990 -2.3349 H 1 UNK 0.2425 49 H3 5.4785 1.7733 -1.7286 H 1 UNK 0.1511 50 H4 6.4013 -1.5131 -3.4470 H 1 UNK 0.2052 51 H5 7.0183 -0.2052 -2.6203 H 1 UNK 0.2052 52 H6 5.7658 0.0060 -3.6979 H 1 UNK 0.2052 53 H7 5.3639 3.7831 -1.1992 H 1 UNK 0.1504 54 H8 -8.5408 -0.3975 -3.3616 H 1 UNK 0.1442 55 H9 -7.9050 -1.7084 -2.4756 H 1 UNK 0.1442 56 H10 1.8013 7.0312 -0.0544 H 1 UNK 0.1995 57 H11 3.3827 7.3092 0.3886 H 1 UNK 0.1995 58 H12 2.4066 6.3534 1.3415 H 1 UNK 0.1995 59 H13 -1.2930 -4.1594 -0.8514 H 1 UNK 0.0644 60 H14 -3.4236 -3.0890 0.2198 H 1 UNK 0.0622 61 H15 1.8534 -2.4064 -2.0934 H 1 UNK 0.0425 62 H16 1.0665 -3.9924 -1.8728 H 1 UNK 0.0425 63 H17 3.4274 -3.3019 1.0255 H 1 UNK 0.0880 64 H18 3.4091 -4.1071 -0.5455 H 1 UNK 0.0880 65 H19 4.0970 -0.6209 0.7537 H 1 UNK 0.0852 66 H20 2.7844 -0.3991 -0.3825 H 1 UNK 0.0852 67 H21 5.8864 -0.1540 -2.5757 H 1 UNK 0.1507 68 H22 4.7578 1.1090 -1.0183 H 1 UNK 0.0673 69 H23 4.6491 -4.1450 -1.9671 H 1 UNK 0.0795 70 H24 6.2383 -3.4898 -2.2804 H 1 UNK 0.0795 71 H25 4.9496 -3.2458 -3.4349 H 1 UNK 0.0795 72 H26 -1.6526 2.4725 -1.1288 H 1 UNK 0.0273 73 H27 -0.6335 1.1772 -0.5486 H 1 UNK 0.0273 74 H28 -0.0251 2.8145 -0.5927 H 1 UNK 0.0273 75 H29 -2.6551 4.0866 0.4596 H 1 UNK 0.0273 76 H30 -1.1025 4.5486 1.1146 H 1 UNK 0.0273 77 H31 -2.3529 3.9438 2.1747 H 1 UNK 0.0273 78 H32 5.0677 5.5450 0.2801 H 1 UNK 0.0515 79 H33 4.0282 4.5194 1.2627 H 1 UNK 0.0515 80 H34 3.2738 5.7342 -1.3742 H 1 UNK 0.0829 81 H35 2.2504 4.7310 -0.3638 H 1 UNK 0.0829 @BOND 1 1 23 1 2 1 28 1 3 2 19 ar 4 2 40 ar 5 3 25 2 6 4 30 ar 7 5 30 ar 8 6 31 2 9 7 17 1 10 7 39 1 11 8 38 2 12 9 44 ar 13 10 44 ar 14 11 23 1 15 11 25 am 16 11 26 1 17 12 24 1 18 12 31 am 19 13 14 1 20 13 29 1 21 13 32 1 22 14 33 1 23 14 36 1 24 15 34 1 25 15 38 am 26 16 33 1 27 17 35 2 28 18 37 ar 29 18 40 ar 30 19 37 ar 31 20 38 am 32 20 43 1 33 21 40 1 34 22 45 1 35 23 24 1 36 24 25 1 37 26 27 2 38 26 30 1 39 27 28 1 40 27 29 1 41 31 35 1 42 32 34 1 43 33 34 1 44 35 37 1 45 39 41 1 46 39 42 1 47 39 44 1 48 43 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 16 50 1 54 16 51 1 55 16 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 22 58 1 62 23 59 1 63 24 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 29 64 1 68 32 65 1 69 32 66 1 70 33 67 1 71 34 68 1 72 36 69 1 73 36 70 1 74 36 71 1 75 41 72 1 76 41 73 1 77 41 74 1 78 42 75 1 79 42 76 1 80 42 77 1 81 43 78 1 82 43 79 1 83 45 80 1 84 45 81 1 @MOLECULE FDBD01648 58 62 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.6602 -1.7062 -0.1885 O.2 1 UNK -0.2706 2 O1 4.9849 -1.8094 -1.0137 O.3 1 UNK -0.4560 3 N -5.3735 -1.4666 0.1578 N.am 1 UNK -0.2916 4 N1 -2.0934 0.4595 0.5165 N.ar 1 UNK -0.0854 5 N2 -1.0736 -0.3986 0.3286 N.ar 1 UNK -0.1599 6 N3 -2.5423 2.8385 0.4755 N.ar 1 UNK -0.1725 7 N4 -0.5439 4.1240 -0.0762 N.ar 1 UNK -0.2200 8 N5 1.5679 3.1012 -0.5133 N.pl3 1 UNK -0.3423 9 C -3.4659 -0.0771 0.8739 C.3 1 UNK 0.2014 10 C1 -3.4571 -0.8194 2.2254 C.3 1 UNK 0.0150 11 C2 -4.0398 -0.9823 -0.2298 C.3 1 UNK 0.0796 12 C3 -4.8433 -1.3788 2.5555 C.3 1 UNK -0.0310 13 C4 -5.3893 -2.2275 1.4092 C.3 1 UNK 0.0154 14 C5 -1.7430 1.7668 0.3530 C.ar 1 UNK 0.3425 15 C6 -0.3962 1.7643 0.0349 C.ar 1 UNK 0.1377 16 C7 -6.5610 -1.2760 -0.5422 C.2 1 UNK 0.2391 17 C8 -0.0430 0.4021 0.0356 C.ar 1 UNK 0.1221 18 C9 0.2043 2.9998 -0.1835 C.ar 1 UNK 0.1354 19 C10 1.2526 -0.1683 -0.2351 C.ar 1 UNK 0.0046 20 C11 -6.5034 -0.4966 -1.7947 C.2 1 UNK -0.0067 21 C12 -1.8520 3.9756 0.2422 C.ar 1 UNK 0.1246 22 C13 2.1563 -0.3716 0.8078 C.ar 1 UNK -0.0490 23 C14 1.6027 -0.5174 -1.5394 C.ar 1 UNK -0.0490 24 C15 -7.3764 -0.7719 -2.7661 C.2 1 UNK -0.0938 25 C16 3.4101 -0.9240 0.5465 C.ar 1 UNK -0.0187 26 C17 2.8567 -1.0699 -1.8008 C.ar 1 UNK -0.0187 27 C18 3.7603 -1.2731 -0.7578 C.ar 1 UNK 0.1285 28 C19 6.0850 -1.2150 -0.4189 C.ar 1 UNK 0.1284 29 C20 6.2131 0.1741 -0.4199 C.ar 1 UNK -0.0193 30 C21 7.0655 -2.0053 0.1810 C.ar 1 UNK -0.0193 31 C22 7.3217 0.7728 0.1786 C.ar 1 UNK -0.0583 32 C23 8.1741 -1.4065 0.7796 C.ar 1 UNK -0.0583 33 C24 8.3022 -0.0175 0.7784 C.ar 1 UNK -0.0615 34 H -1.0838 -1.3810 0.3917 H 1 UNK 0.2367 35 H1 1.9735 3.9855 -0.6639 H 1 UNK 0.1437 36 H2 2.1167 2.2878 -0.5936 H 1 UNK 0.1437 37 H3 -4.1062 0.7753 0.9651 H 1 UNK 0.1108 38 H4 -3.1623 -0.1384 2.9963 H 1 UNK 0.0331 39 H5 -2.7678 -1.6352 2.1608 H 1 UNK 0.0331 40 H6 -4.1161 -0.4255 -1.1403 H 1 UNK 0.0531 41 H7 -3.3894 -1.8203 -0.3695 H 1 UNK 0.0531 42 H8 -5.5135 -0.5644 2.7355 H 1 UNK 0.0282 43 H9 -4.7581 -1.9994 3.4230 H 1 UNK 0.0282 44 H10 -4.7826 -3.1018 1.2979 H 1 UNK 0.0465 45 H11 -6.3979 -2.5058 1.6334 H 1 UNK 0.0465 46 H12 -5.8000 0.2485 -1.9171 H 1 UNK 0.0663 47 H13 -2.3949 4.8501 0.3166 H 1 UNK 0.1050 48 H14 1.8972 -0.1133 1.7728 H 1 UNK 0.0625 49 H15 0.9341 -0.3670 -2.3110 H 1 UNK 0.0625 50 H16 -8.0762 -1.5189 -2.6345 H 1 UNK 0.0536 51 H17 -7.3516 -0.2378 -3.6488 H 1 UNK 0.0536 52 H18 4.0787 -1.0744 1.3181 H 1 UNK 0.0654 53 H19 3.1158 -1.3283 -2.7658 H 1 UNK 0.0654 54 H20 5.4876 0.7588 -0.8635 H 1 UNK 0.0654 55 H21 6.9707 -3.0329 0.1820 H 1 UNK 0.0654 56 H22 7.4165 1.8004 0.1776 H 1 UNK 0.0619 57 H23 8.8995 -1.9912 1.2234 H 1 UNK 0.0619 58 H24 9.1224 0.4254 1.2213 H 1 UNK 0.0618 @BOND 1 1 16 2 2 2 27 1 3 2 28 1 4 3 11 1 5 3 13 1 6 3 16 am 7 4 5 ar 8 4 9 1 9 4 14 ar 10 5 17 ar 11 6 14 ar 12 6 21 ar 13 7 18 ar 14 7 21 ar 15 8 18 1 16 9 10 1 17 9 11 1 18 10 12 1 19 12 13 1 20 14 15 ar 21 15 17 ar 22 15 18 ar 23 16 20 1 24 17 19 1 25 19 22 ar 26 19 23 ar 27 20 24 2 28 22 25 ar 29 23 26 ar 30 25 27 ar 31 26 27 ar 32 28 29 ar 33 28 30 ar 34 29 31 ar 35 30 32 ar 36 31 33 ar 37 32 33 ar 38 5 34 1 39 8 35 1 40 8 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 13 44 1 49 13 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 29 54 1 59 30 55 1 60 31 56 1 61 32 57 1 62 33 58 1 @MOLECULE FDBD01649 50 54 0 0 0 SMALL GASTEIGER @ATOM 1 F 5.5173 -0.3501 -1.1681 F 1 UNK -0.2045 2 O 3.6532 1.3277 -0.9959 O.2 1 UNK -0.2410 3 N 1.5769 0.7866 -0.0234 N.ar 1 UNK -0.1201 4 N1 -1.5066 -0.7135 0.4489 N.pl3 1 UNK -0.3121 5 N2 1.2058 -1.4407 0.7266 N.ar 1 UNK -0.0428 6 N3 -3.3742 0.7331 0.8586 N.ar 1 UNK -0.2163 7 N4 -3.6031 -2.4174 -1.0249 N.ar 1 UNK -0.2393 8 N5 -5.7555 -1.8651 -1.2004 N.ar 1 UNK -0.2274 9 N6 -5.6153 0.2192 0.0429 N.ar 1 UNK -0.1936 10 C -0.5562 0.1112 1.1471 C.3 1 UNK 0.1262 11 C1 0.8080 -0.2149 0.5744 C.ar 1 UNK 0.3219 12 C2 -0.5672 -0.1800 2.6409 C.3 1 UNK -0.0260 13 C3 2.8988 0.5294 -0.4447 C.ar 1 UNK 0.3467 14 C4 3.3702 -0.8576 -0.2477 C.ar 1 UNK 0.1476 15 C5 2.4935 -1.7897 0.3074 C.ar 1 UNK 0.1933 16 C6 0.4824 0.6323 3.3875 C.3 1 UNK -0.0630 17 C7 1.0544 2.1009 -0.2784 C.ar 1 UNK 0.1294 18 C8 -2.8533 -0.4020 0.3192 C.ar 1 UNK 0.1739 19 C9 -3.7360 -1.2290 -0.3649 C.ar 1 UNK 0.2328 20 C10 4.6620 -1.2337 -0.6348 C.ar 1 UNK 0.1420 21 C11 2.9254 -3.1109 0.4734 C.ar 1 UNK -0.0098 22 C12 0.3908 2.3558 -1.4720 C.ar 1 UNK -0.0164 23 C13 1.2183 3.1005 0.6721 C.ar 1 UNK -0.0164 24 C14 -5.0809 -0.9069 -0.4878 C.ar 1 UNK 0.2722 25 C15 5.0797 -2.5528 -0.4635 C.ar 1 UNK -0.0253 26 C16 4.2119 -3.4915 0.0893 C.ar 1 UNK -0.0549 27 C17 -0.1172 3.6313 -1.7191 C.ar 1 UNK -0.0579 28 C18 0.7104 4.3759 0.4252 C.ar 1 UNK -0.0579 29 C19 0.0427 4.6412 -0.7704 C.ar 1 UNK -0.0615 30 C20 -4.8390 -2.7579 -1.5079 C.ar 1 UNK 0.2445 31 C21 -4.6973 0.9689 0.6904 C.ar 1 UNK 0.1226 32 H -1.1827 -1.5479 0.0390 H 1 UNK 0.1484 33 H1 -2.7722 -2.9341 -1.1335 H 1 UNK 0.3109 34 H2 -6.7126 -1.8814 -1.4307 H 1 UNK 0.3123 35 H3 -0.8019 1.1451 1.0222 H 1 UNK 0.0624 36 H4 -0.3702 -1.2209 2.7915 H 1 UNK 0.0286 37 H5 -1.5290 0.0909 3.0236 H 1 UNK 0.0286 38 H6 1.4557 0.3791 3.0221 H 1 UNK 0.0230 39 H7 0.4258 0.4129 4.4332 H 1 UNK 0.0230 40 H8 0.3032 1.6756 3.2317 H 1 UNK 0.0230 41 H9 2.2865 -3.8099 0.8836 H 1 UNK 0.0661 42 H10 0.2744 1.6061 -2.1716 H 1 UNK 0.0658 43 H11 1.7128 2.9007 1.5556 H 1 UNK 0.0658 44 H12 6.0317 -2.8336 -0.7462 H 1 UNK 0.0646 45 H13 4.5202 -4.4683 0.2148 H 1 UNK 0.0620 46 H14 -0.6112 3.8276 -2.6036 H 1 UNK 0.0619 47 H15 0.8286 5.1232 1.1270 H 1 UNK 0.0619 48 H16 -0.3331 5.5848 -0.9531 H 1 UNK 0.0618 49 H17 -5.0292 -3.6152 -2.0500 H 1 UNK 0.1582 50 H18 -5.0523 1.8400 1.1148 H 1 UNK 0.1049 @BOND 1 1 20 1 2 2 13 2 3 3 11 ar 4 3 13 ar 5 3 17 1 6 4 10 1 7 4 18 1 8 5 11 ar 9 5 15 ar 10 6 18 ar 11 6 31 ar 12 7 19 ar 13 7 30 ar 14 8 24 ar 15 8 30 ar 16 9 24 ar 17 9 31 ar 18 10 11 1 19 10 12 1 20 12 16 1 21 13 14 ar 22 14 15 ar 23 14 20 ar 24 15 21 ar 25 17 22 ar 26 17 23 ar 27 18 19 ar 28 19 24 ar 29 20 25 ar 30 21 26 ar 31 22 27 ar 32 23 28 ar 33 25 26 ar 34 27 29 ar 35 28 29 ar 36 4 32 1 37 7 33 1 38 8 34 1 39 10 35 1 40 12 36 1 41 12 37 1 42 16 38 1 43 16 39 1 44 16 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 28 47 1 52 29 48 1 53 30 49 1 54 31 50 1 @MOLECULE FDBD01650 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 0.6808 4.8781 -0.1312 Na 1 UNK 0.0000 2 N 3.9923 -1.8996 -0.8706 N.am 1 UNK 0.0000 3 C 2.9570 -1.5954 -0.0673 C.2 1 UNK 0.0000 4 O 1.9874 -2.3257 0.0572 O.2 1 UNK 0.0000 5 C1 3.0362 -0.2987 0.6931 C.3 1 UNK 0.0000 6 C2 3.6815 0.8529 -0.1363 C.3 1 UNK 0.0000 7 C3 3.2032 2.3074 0.2078 C.3 1 UNK 0.0000 8 C4 1.7579 2.4556 0.7799 C.3 1 UNK 0.0000 9 C5 1.7079 1.4009 1.9000 C.3 1 UNK 0.0000 10 N1 1.7604 0.3088 0.9586 N.am 1 UNK 0.0000 11 C6 0.9313 0.5051 -0.0727 C.2 1 UNK 0.0000 12 O1 0.4587 -0.3133 -0.8441 O.2 1 UNK 0.0000 13 N2 0.8165 1.8323 -0.1396 N.am 1 UNK 0.0000 14 O2 0.0060 2.5341 -1.0670 O.3 1 UNK 0.0000 15 S -1.4797 2.7562 -0.4172 S.3 1 UNK 0.0000 16 O3 -2.2856 3.5534 -1.3208 O.2 1 UNK -0.3300 17 O4 -1.3563 3.4418 0.8547 O.2 1 UNK -0.3300 18 O5 -2.1123 1.4674 -0.2110 O.3 1 UNK -0.3300 19 H 3.9846 -2.7374 -1.3876 H 1 UNK 0.0000 20 H1 4.7577 -1.2845 -0.9414 H 1 UNK 0.0000 21 H2 3.5745 -0.6055 1.5655 H 1 UNK 0.0000 22 H3 3.4638 0.6734 -1.1684 H 1 UNK 0.0000 23 H4 4.7237 0.8299 0.1048 H 1 UNK 0.0000 24 H5 3.2571 2.8869 -0.6901 H 1 UNK 0.0000 25 H6 3.8507 2.6369 0.9933 H 1 UNK 0.0000 26 H7 1.5489 3.4797 1.0089 H 1 UNK 0.0000 27 H8 0.8046 1.4283 2.4729 H 1 UNK 0.0000 28 H9 2.4308 1.4439 2.6877 H 1 UNK 0.0000 @BOND 1 2 3 am 2 3 4 2 3 3 5 1 4 5 6 1 5 5 10 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 13 1 10 9 10 1 11 10 11 am 12 11 12 2 13 11 13 am 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 2 18 15 18 1 19 2 19 1 20 2 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 9 27 1 28 9 28 1 @MOLECULE FDBD01651 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 N 19.3042 -4.1607 0.8024 N.ar 1 UNK -0.2211 2 C 19.2412 -5.4693 0.4800 C.ar 1 UNK 0.2213 3 C1 18.1825 -3.4409 1.0075 C.ar 1 UNK 0.0528 4 N1 18.0438 -6.0725 0.3225 N.ar 1 UNK -0.1977 5 C2 16.9341 -4.0499 0.8726 C.ar 1 UNK 0.0991 6 C3 16.8916 -5.3929 0.4876 C.ar 1 UNK 0.1465 7 N2 20.4023 -6.1446 0.3156 N.pl3 1 UNK -0.2806 8 N3 15.7177 -6.0311 0.2822 N.pl3 1 UNK -0.2967 9 C4 14.7678 -5.5468 -0.5498 C.ar 1 UNK 0.0575 10 C5 13.4352 -5.9302 -0.3729 C.ar 1 UNK 0.1095 11 C6 15.1079 -4.6706 -1.5855 C.ar 1 UNK -0.0386 12 C7 12.4576 -5.4655 -1.2569 C.ar 1 UNK -0.0350 13 C8 14.1244 -4.1833 -2.4492 C.ar 1 UNK -0.0599 14 C9 12.7971 -4.5877 -2.2890 C.ar 1 UNK -0.0598 15 Cl 15.4722 -3.1390 1.1915 Cl 1 UNK -0.0784 16 C10 20.4866 -7.4932 0.2303 C.ar 1 UNK 0.0760 17 C11 19.4330 -8.3172 0.6390 C.ar 1 UNK -0.0337 18 C12 21.6572 -8.0699 -0.2711 C.ar 1 UNK 0.1423 19 C13 19.5346 -9.7067 0.5431 C.ar 1 UNK -0.0450 20 C14 21.7569 -9.4615 -0.3705 C.ar 1 UNK -0.0144 21 C15 20.7020 -10.2827 0.0354 C.ar 1 UNK -0.0374 22 C16 20.8296 -11.7991 -0.0773 C.3 1 UNK -0.0059 23 C17 21.0297 -12.2014 -1.5521 C.3 1 UNK -0.0056 24 C18 22.0183 -12.2915 0.7721 C.3 1 UNK -0.0056 25 C19 21.2334 -13.7268 -1.6412 C.3 1 UNK -0.0331 26 C20 22.1817 -13.8131 0.5868 C.3 1 UNK -0.0331 27 N4 22.4015 -14.1202 -0.8361 N.4 1 UNK 0.2270 28 O 22.7126 -7.2469 -0.6714 O.3 1 UNK -0.4875 29 C21 23.9585 -7.9083 -0.9330 C.3 1 UNK 0.0947 30 C22 18.3672 -10.5785 0.9950 C.3 1 UNK -0.0394 31 C23 24.5422 -8.4921 0.3688 C.3 1 UNK -0.0281 32 C24 24.9562 -6.8910 -1.5165 C.3 1 UNK -0.0281 33 S 13.0099 -7.0444 0.9440 S.O2 1 UNK 0.0010 34 C25 11.2776 -6.6579 1.2691 C.3 1 UNK 0.0764 35 O1 13.0906 -8.4010 0.4395 O.2 1 UNK -0.1690 36 O2 13.7767 -6.6777 2.1191 O.2 1 UNK -0.1690 37 C26 10.3807 -7.0546 0.0811 C.3 1 UNK -0.0427 38 C27 11.1107 -5.1598 1.5867 C.3 1 UNK -0.0427 39 H 18.2470 -2.4432 1.2633 H 1 UNK 0.0847 40 H1 21.2357 -5.6241 0.2543 H 1 UNK 0.1551 41 H2 15.5484 -6.8780 0.7548 H 1 UNK 0.1537 42 H3 16.0908 -4.3826 -1.7122 H 1 UNK 0.0637 43 H4 11.4786 -5.7728 -1.1464 H 1 UNK 0.0637 44 H5 14.3777 -3.5263 -3.2036 H 1 UNK 0.0618 45 H6 12.0689 -4.2388 -2.9317 H 1 UNK 0.0618 46 H7 18.5707 -7.8936 1.0157 H 1 UNK 0.0640 47 H8 22.6186 -9.8861 -0.7476 H 1 UNK 0.0658 48 H9 19.9319 -12.2533 0.2872 H 1 UNK 0.0353 49 H10 21.8908 -11.7023 -1.9450 H 1 UNK 0.0323 50 H11 20.1673 -11.9213 -2.1201 H 1 UNK 0.0323 51 H12 21.8344 -12.0748 1.8037 H 1 UNK 0.0323 52 H13 22.9126 -11.7944 0.4591 H 1 UNK 0.0323 53 H14 21.3951 -14.0049 -2.6617 H 1 UNK 0.0814 54 H15 20.3623 -14.2227 -1.2669 H 1 UNK 0.0814 55 H16 21.2961 -14.3095 0.9249 H 1 UNK 0.0814 56 H17 23.0229 -14.1505 1.1556 H 1 UNK 0.0814 57 H18 23.2217 -13.6111 -1.1655 H 1 UNK 0.2013 58 H19 22.5444 -15.1252 -0.9358 H 1 UNK 0.2013 59 H20 23.7890 -8.7046 -1.6273 H 1 UNK 0.0727 60 H21 17.5729 -9.9553 1.3494 H 1 UNK 0.0278 61 H22 18.6902 -11.2269 1.7825 H 1 UNK 0.0278 62 H23 18.0197 -11.1648 0.1701 H 1 UNK 0.0278 63 H24 24.7145 -7.7012 1.0686 H 1 UNK 0.0265 64 H25 25.4666 -8.9867 0.1548 H 1 UNK 0.0265 65 H26 23.8507 -9.1936 0.7866 H 1 UNK 0.0265 66 H27 25.1148 -6.1022 -0.8112 H 1 UNK 0.0265 67 H28 24.5611 -6.4841 -2.4238 H 1 UNK 0.0265 68 H29 25.8860 -7.3798 -1.7200 H 1 UNK 0.0265 69 H30 10.9700 -7.2295 2.1197 H 1 UNK 0.0534 70 H31 10.6681 -6.4958 -0.7850 H 1 UNK 0.0248 71 H32 9.3592 -6.8431 0.3192 H 1 UNK 0.0248 72 H33 10.4919 -8.1004 -0.1161 H 1 UNK 0.0248 73 H34 11.4162 -4.5797 0.7410 H 1 UNK 0.0248 74 H35 11.7158 -4.9047 2.4315 H 1 UNK 0.0248 75 H36 10.0842 -4.9543 1.8081 H 1 UNK 0.0248 @BOND 1 2 1 ar 2 2 7 1 3 1 3 ar 4 2 4 ar 5 3 5 ar 6 5 15 1 7 4 6 ar 8 6 5 ar 9 6 8 1 10 7 16 1 11 8 9 1 12 9 10 ar 13 10 33 1 14 9 11 ar 15 10 12 ar 16 11 13 ar 17 12 14 ar 18 14 13 ar 19 16 17 ar 20 16 18 ar 21 18 28 1 22 17 19 ar 23 19 30 1 24 18 20 ar 25 19 21 ar 26 21 20 ar 27 21 22 1 28 22 23 1 29 22 24 1 30 23 25 1 31 24 26 1 32 25 27 1 33 27 26 1 34 28 29 1 35 29 31 1 36 29 32 1 37 33 34 1 38 33 35 2 39 33 36 2 40 34 37 1 41 34 38 1 42 3 39 1 43 7 40 1 44 8 41 1 45 11 42 1 46 12 43 1 47 13 44 1 48 14 45 1 49 17 46 1 50 20 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 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12.5920 -2.0084 -0.2126 C.ar 1 UNK -0.0585 18 O1 17.6653 -5.9655 -1.1381 O.3 1 UNK -0.4451 19 O2 16.6275 -4.4880 0.2161 O.2 1 UNK -0.2265 20 N3 4.6652 -6.4985 1.6051 N.am 1 UNK -0.2829 21 O3 5.2361 -4.4105 1.0392 O.2 1 UNK -0.2526 22 C13 14.0597 -1.9526 2.1669 C.ar 1 UNK -0.0615 23 C14 11.9911 -1.5670 0.9691 C.ar 1 UNK -0.0615 24 C15 18.7462 -5.8823 -0.2005 C.3 1 UNK 0.1266 25 C16 3.2591 -6.1362 1.6313 C.3 1 UNK 0.0585 26 C17 5.1121 -7.8503 1.8877 C.3 1 UNK 0.0050 27 C18 12.7241 -1.5413 2.1582 C.ar 1 UNK -0.0617 28 C19 19.8365 -6.8723 -0.5904 C.ar 1 UNK 0.0464 29 C20 2.6815 -6.2303 0.2228 C.ar 1 UNK 0.0660 30 C21 20.1825 -7.9873 0.1694 C.ar 1 UNK 0.0412 31 S 20.7694 -6.7490 -1.9887 S.2 1 UNK -0.0770 32 N4 1.5676 -6.9451 -0.0637 N.ar 1 UNK -0.2471 33 C22 3.2243 -5.6033 -0.9004 C.ar 1 UNK 0.0002 34 N5 21.1915 -8.6481 -0.4489 N.ar 1 UNK -0.2553 35 C23 21.6510 -8.1460 -1.6211 C.ar 1 UNK 0.0650 36 C24 1.1889 -6.9067 -1.3608 C.ar 1 UNK 0.0812 37 S1 2.3076 -5.9181 -2.2666 S.2 1 UNK -0.0800 38 C25 -0.0330 -7.6285 -1.9164 C.3 1 UNK 0.0021 39 C26 -1.2998 -7.1288 -1.1971 C.3 1 UNK -0.0567 40 C27 0.1305 -9.1436 -1.6964 C.3 1 UNK -0.0567 41 C28 13.3761 -6.0058 0.9136 C.ar 1 UNK -0.0456 42 C29 13.4402 -7.1693 0.1413 C.ar 1 UNK -0.0585 43 C30 14.5513 -8.0121 0.2314 C.ar 1 UNK -0.0615 44 C31 15.5806 -7.7148 1.1281 C.ar 1 UNK -0.0617 45 C32 15.4867 -6.5879 1.9488 C.ar 1 UNK -0.0615 46 C33 14.3883 -5.7314 1.8368 C.ar 1 UNK -0.0585 47 C34 8.0346 -3.8484 1.9832 C.3 1 UNK 0.0145 48 C35 8.7692 -2.6161 1.4199 C.3 1 UNK -0.0296 49 N6 7.9420 -1.9622 0.3932 N.4 1 UNK 0.2385 50 C36 8.1437 -0.5031 0.4116 C.3 1 UNK -0.0078 51 C37 9.5363 -0.1398 -0.1449 C.3 1 UNK 0.0878 52 O4 9.7037 -0.6788 -1.4624 O.3 1 UNK -0.3693 53 C38 9.6091 -2.1077 -1.4315 C.3 1 UNK 0.0878 54 C39 8.2064 -2.5238 -0.9431 C.3 1 UNK -0.0078 55 H 11.3918 -6.3425 -0.7048 H 1 UNK 0.0501 56 H1 11.5992 -5.0831 1.6326 H 1 UNK 0.0331 57 H2 12.6437 -4.0390 0.6575 H 1 UNK 0.0331 58 H3 12.0191 -3.4944 -1.4419 H 1 UNK 0.0284 59 H4 11.1481 -4.6138 -2.4942 H 1 UNK 0.0284 60 H5 9.7150 -3.9571 -0.5662 H 1 UNK 0.1490 61 H6 13.3597 -4.7619 -3.2490 H 1 UNK 0.0284 62 H7 13.1762 -6.1540 -2.2002 H 1 UNK 0.0284 63 H8 14.1378 -4.8086 -0.3497 H 1 UNK 0.0502 64 H9 7.5232 -4.4521 -0.0047 H 1 UNK 0.0597 65 H10 14.0361 -2.6829 -2.3176 H 1 UNK 0.0331 66 H11 15.5697 -2.7858 -1.5212 H 1 UNK 0.0331 67 H12 15.6935 -5.8590 -2.4571 H 1 UNK 0.1523 68 H13 7.1509 -6.8347 1.4766 H 1 UNK 0.1510 69 H14 15.6420 -2.7125 0.9928 H 1 UNK 0.0620 70 H15 12.0642 -1.9913 -1.0992 H 1 UNK 0.0620 71 H16 14.6062 -1.9151 3.0415 H 1 UNK 0.0618 72 H17 11.0058 -1.2600 0.9635 H 1 UNK 0.0618 73 H18 18.3865 -6.1162 0.7797 H 1 UNK 0.0755 74 H19 19.1473 -4.8904 -0.2069 H 1 UNK 0.0755 75 H20 3.1560 -5.1343 1.9925 H 1 UNK 0.0530 76 H21 2.7311 -6.8056 2.2779 H 1 UNK 0.0530 77 H22 6.1786 -7.8961 1.8140 H 1 UNK 0.0429 78 H23 4.6764 -8.5251 1.1808 H 1 UNK 0.0429 79 H24 4.8108 -8.1262 2.8766 H 1 UNK 0.0429 80 H25 12.2787 -1.2182 3.0313 H 1 UNK 0.0618 81 H26 19.7415 -8.2655 1.0600 H 1 UNK 0.0839 82 H27 4.0774 -5.0227 -0.8903 H 1 UNK 0.0712 83 H28 22.4103 -8.5478 -2.1929 H 1 UNK 0.0907 84 H29 -0.1248 -7.4287 -2.9636 H 1 UNK 0.0364 85 H30 -1.2156 -7.3252 -0.1487 H 1 UNK 0.0236 86 H31 -2.1560 -7.6379 -1.5877 H 1 UNK 0.0236 87 H32 -1.4079 -6.0761 -1.3552 H 1 UNK 0.0236 88 H33 0.2223 -9.3441 -0.6494 H 1 UNK 0.0236 89 H34 1.0089 -9.4849 -2.2033 H 1 UNK 0.0236 90 H35 -0.7260 -9.6547 -2.0837 H 1 UNK 0.0236 91 H36 12.6649 -7.4065 -0.4971 H 1 UNK 0.0620 92 H37 14.6114 -8.8531 -0.3637 H 1 UNK 0.0618 93 H38 16.4095 -8.3270 1.1842 H 1 UNK 0.0618 94 H39 16.2286 -6.3881 2.6378 H 1 UNK 0.0618 95 H40 14.3246 -4.8945 2.4372 H 1 UNK 0.0620 96 H41 8.5979 -4.2537 2.7977 H 1 UNK 0.0340 97 H42 7.0640 -3.5512 2.3217 H 1 UNK 0.0340 98 H43 9.6963 -2.9249 0.9840 H 1 UNK 0.0815 99 H44 8.9543 -1.9241 2.2147 H 1 UNK 0.0815 100 H45 6.9630 -2.1461 0.6126 H 1 UNK 0.2035 101 H46 8.0644 -0.1499 1.4185 H 1 UNK 0.0837 102 H47 7.3968 -0.0440 -0.2018 H 1 UNK 0.0837 103 H48 10.2896 -0.5428 0.4993 H 1 UNK 0.0613 104 H49 9.6244 0.9255 -0.1918 H 1 UNK 0.0613 105 H50 10.3488 -2.4991 -0.7647 H 1 UNK 0.0613 106 H51 9.7720 -2.4956 -2.4153 H 1 UNK 0.0613 107 H52 7.4713 -2.1603 -1.6304 H 1 UNK 0.0837 108 H53 8.1602 -3.5913 -0.8870 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 41 1 5 3 5 1 6 4 6 am 7 6 9 2 8 5 7 1 9 7 10 1 10 7 11 1 11 6 8 1 12 8 12 1 13 8 47 1 14 10 13 1 15 11 14 am 16 12 15 am 17 13 16 ar 18 13 17 ar 19 14 18 1 20 14 19 2 21 15 20 am 22 15 21 2 23 16 22 ar 24 17 23 ar 25 18 24 1 26 20 25 1 27 20 26 1 28 22 27 ar 29 23 27 ar 30 24 28 1 31 25 29 1 32 28 30 ar 33 28 31 ar 34 29 32 ar 35 29 33 ar 36 30 34 ar 37 31 35 ar 38 32 36 ar 39 33 37 ar 40 34 35 ar 41 36 37 ar 42 36 38 1 43 38 39 1 44 38 40 1 45 41 42 ar 46 41 46 ar 47 42 43 ar 48 43 44 ar 49 44 45 ar 50 45 46 ar 51 47 48 1 52 48 49 1 53 49 50 1 54 49 54 1 55 50 51 1 56 51 52 1 57 52 53 1 58 53 54 1 59 1 55 1 60 2 56 1 61 2 57 1 62 3 58 1 63 3 59 1 64 4 60 1 65 5 61 1 66 5 62 1 67 7 63 1 68 8 64 1 69 10 65 1 70 10 66 1 71 11 67 1 72 12 68 1 73 16 69 1 74 17 70 1 75 22 71 1 76 23 72 1 77 24 73 1 78 24 74 1 79 25 75 1 80 25 76 1 81 26 77 1 82 26 78 1 83 26 79 1 84 27 80 1 85 30 81 1 86 33 82 1 87 35 83 1 88 38 84 1 89 39 85 1 90 39 86 1 91 39 87 1 92 40 88 1 93 40 89 1 94 40 90 1 95 42 91 1 96 43 92 1 97 44 93 1 98 45 94 1 99 46 95 1 100 47 96 1 101 47 97 1 102 48 98 1 103 48 99 1 104 49 100 1 105 50 101 1 106 50 102 1 107 51 103 1 108 51 104 1 109 53 105 1 110 53 106 1 111 54 107 1 112 54 108 1 @MOLECULE FDBD01653 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 14.3334 -8.5439 -0.2530 C.ar 1 UNK 0.1771 2 C1 14.1707 -9.8188 0.2630 C.ar 1 UNK 0.3367 3 C2 15.5995 -7.9626 -0.2723 C.ar 1 UNK 0.1545 4 N 13.1255 -8.1122 -0.6564 N.ar 1 UNK -0.2990 5 N1 12.8631 -10.1030 0.1481 N.ar 1 UNK -0.1578 6 N2 15.2134 -10.5162 0.7499 N.ar 1 UNK -0.1510 7 N3 15.7788 -6.7196 -0.7697 N.pl3 1 UNK -0.3243 8 N4 16.6231 -8.6934 0.2245 N.ar 1 UNK -0.1974 9 C3 12.2016 -9.0680 -0.4153 C.ar 1 UNK 0.2481 10 C4 12.2932 -11.2990 0.5518 C.3 1 UNK 0.1831 11 C5 16.4355 -9.9386 0.7238 C.ar 1 UNK 0.2199 12 C6 17.0957 -6.1108 -0.7857 C.3 1 UNK 0.0221 13 C7 11.1155 -11.0343 1.5159 C.3 1 UNK 0.0222 14 C8 11.6438 -11.9814 -0.6143 C.2 1 UNK -0.0198 15 N5 17.4957 -10.6198 1.2076 N.pl3 1 UNK -0.3273 16 C9 17.4426 -5.5977 0.6251 C.3 1 UNK -0.0329 17 C10 16.9625 -4.6123 -0.4555 C.3 1 UNK -0.0329 18 C11 9.8174 -11.3796 0.7540 C.3 1 UNK 0.0068 19 C12 10.3168 -12.0233 -0.5049 C.2 1 UNK -0.0763 20 C13 9.0793 -10.0754 0.3980 C.3 1 UNK 0.0507 21 O 7.8489 -10.3811 -0.2637 O.3 1 UNK -0.3944 22 H 12.9426 -7.2351 -1.0644 H 1 UNK 0.1712 23 H1 15.0076 -6.2214 -1.1252 H 1 UNK 0.1478 24 H2 11.1915 -9.0177 -0.6206 H 1 UNK 0.1599 25 H3 13.0758 -11.8776 0.9963 H 1 UNK 0.1118 26 H4 17.5984 -6.6902 -1.5317 H 1 UNK 0.0498 27 H5 11.1059 -10.0054 1.8096 H 1 UNK 0.0339 28 H6 11.2070 -11.6290 2.4007 H 1 UNK 0.0339 29 H7 12.1663 -12.3748 -1.4126 H 1 UNK 0.0635 30 H8 17.3735 -11.5256 1.5734 H 1 UNK 0.1452 31 H9 18.3911 -10.2108 1.1947 H 1 UNK 0.1452 32 H10 18.4613 -5.5786 0.9519 H 1 UNK 0.0284 33 H11 17.1286 -5.8436 1.6180 H 1 UNK 0.0284 34 H12 15.9933 -4.1655 -0.3793 H 1 UNK 0.0284 35 H13 17.3465 -3.7076 -0.8784 H 1 UNK 0.0284 36 H14 9.1465 -11.9990 1.3118 H 1 UNK 0.0367 37 H15 9.6987 -12.4528 -1.2109 H 1 UNK 0.0575 38 H16 9.6936 -9.4847 -0.2491 H 1 UNK 0.0563 39 H17 8.8724 -9.5300 1.2950 H 1 UNK 0.0563 40 H18 8.0336 -10.8756 -1.0775 H 1 UNK 0.2094 @BOND 1 1 2 ar 2 1 3 ar 3 1 4 ar 4 2 5 ar 5 2 6 ar 6 3 7 1 7 3 8 ar 8 4 9 ar 9 5 9 ar 10 6 11 ar 11 7 12 1 12 8 11 ar 13 5 10 1 14 10 13 1 15 10 14 1 16 11 15 1 17 12 16 1 18 12 17 1 19 13 18 1 20 14 19 2 21 16 17 1 22 18 19 1 23 18 20 1 24 20 21 1 25 4 22 1 26 7 23 1 27 9 24 1 28 10 25 1 29 12 26 1 30 13 27 1 31 13 28 1 32 14 29 1 33 15 30 1 34 15 31 1 35 16 32 1 36 16 33 1 37 17 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 21 40 1 @MOLECULE FDBD01654 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1915 0.1951 -1.4461 S.3 1 UNK -0.0873 2 N -4.1050 2.5309 -0.0034 N.4 1 UNK 0.2292 3 N1 -2.4894 0.2211 0.0956 N.pl3 1 UNK -0.3189 4 C -3.0554 2.4168 1.0493 C.3 1 UNK -0.0175 5 C1 -3.7131 1.8580 -1.2754 C.3 1 UNK -0.0175 6 C2 -2.7914 0.9453 1.3367 C.3 1 UNK 0.0524 7 C3 -3.4566 0.3834 -1.0005 C.3 1 UNK 0.0524 8 C4 -1.7711 -0.9791 0.1540 C.ar 1 UNK 0.0439 9 C5 -0.5461 -1.1300 -0.4955 C.ar 1 UNK 0.0337 10 C6 -2.3078 -2.0383 0.8860 C.ar 1 UNK -0.0396 11 C7 0.1424 -2.3405 -0.4131 C.ar 1 UNK -0.0462 12 C8 -1.6194 -3.2487 0.9682 C.ar 1 UNK -0.0599 13 C9 -0.3943 -3.3998 0.3187 C.ar 1 UNK -0.0606 14 C10 1.7322 0.4247 -0.5735 C.ar 1 UNK 0.0157 15 C11 2.9644 0.2628 -1.2067 C.ar 1 UNK -0.0365 16 C12 1.6819 0.7769 0.7753 C.ar 1 UNK -0.0475 17 C13 4.1464 0.4529 -0.4911 C.ar 1 UNK -0.0549 18 C14 4.0963 0.8048 0.8577 C.ar 1 UNK -0.0501 19 C15 2.8640 0.9670 1.4909 C.ar 1 UNK -0.0578 20 C16 3.0704 -0.1113 -2.6507 C.3 1 UNK -0.0386 21 C17 5.3601 1.0079 1.6235 C.3 1 UNK -0.0397 22 H -4.2714 3.5191 -0.1938 H 1 UNK 0.2015 23 H1 -4.9453 2.0697 0.3453 H 1 UNK 0.2015 24 H2 -3.3905 2.9012 1.9426 H 1 UNK 0.0829 25 H3 -2.1544 2.8838 0.7102 H 1 UNK 0.0829 26 H4 -2.8234 2.3106 -1.6608 H 1 UNK 0.0829 27 H5 -4.4996 1.9591 -1.9938 H 1 UNK 0.0829 28 H6 -1.9591 0.8614 2.0039 H 1 UNK 0.0516 29 H7 -3.6667 0.5186 1.7802 H 1 UNK 0.0516 30 H8 -4.3776 -0.0891 -0.7295 H 1 UNK 0.0516 31 H9 -3.0551 -0.0672 -1.8840 H 1 UNK 0.0516 32 H10 -3.2141 -1.9264 1.3667 H 1 UNK 0.0636 33 H11 1.0489 -2.4523 -0.8936 H 1 UNK 0.0629 34 H12 -2.0165 -4.0324 1.5096 H 1 UNK 0.0618 35 H13 0.1150 -4.2953 0.3796 H 1 UNK 0.0618 36 H14 0.7702 0.8968 1.2437 H 1 UNK 0.0629 37 H15 5.0581 0.3332 -0.9596 H 1 UNK 0.0623 38 H16 2.8269 1.2276 2.4888 H 1 UNK 0.0621 39 H17 2.0894 -0.2221 -3.0634 H 1 UNK 0.0278 40 H18 3.6020 -1.0354 -2.7416 H 1 UNK 0.0278 41 H19 3.5956 0.6559 -3.1803 H 1 UNK 0.0278 42 H20 6.1981 0.8418 0.9793 H 1 UNK 0.0278 43 H21 5.3965 0.3185 2.4410 H 1 UNK 0.0278 44 H22 5.3923 2.0091 1.9996 H 1 UNK 0.0278 @BOND 1 1 9 1 2 1 14 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 6 1 9 5 7 1 10 8 9 ar 11 8 10 ar 12 9 11 ar 13 10 12 ar 14 11 13 ar 15 12 13 ar 16 14 15 ar 17 14 16 ar 18 15 17 ar 19 15 20 1 20 16 19 ar 21 17 18 ar 22 18 19 ar 23 18 21 1 24 2 22 1 25 2 23 1 26 4 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 16 36 1 39 17 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 @MOLECULE FDBD01655 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2441 -1.4521 0.7055 O.3 1 UNK -0.4909 2 O1 2.3389 -1.9317 -0.1296 O.3 1 UNK -0.4885 3 O2 4.0624 0.1898 -0.5689 O.3 1 UNK -0.4913 4 N -2.2062 0.3894 0.4010 N.4 1 UNK 0.2460 5 N1 -4.4869 0.0834 -1.3613 N.4 1 UNK 0.2345 6 C -3.5691 0.6836 0.8621 C.3 1 UNK 0.0097 7 C1 -2.0881 0.6235 -1.0440 C.3 1 UNK 0.0097 8 C2 -4.5952 -0.1417 0.0819 C.3 1 UNK 0.0077 9 C3 -3.1231 -0.2014 -1.8131 C.3 1 UNK 0.0077 10 C4 -1.2255 1.1839 1.1379 C.3 1 UNK -0.0019 11 C5 0.1815 0.9005 0.6833 C.ar 1 UNK 0.0425 12 C6 0.6047 -0.4072 0.4867 C.ar 1 UNK 0.1734 13 C7 1.0417 1.9688 0.4651 C.ar 1 UNK -0.0463 14 C8 1.9115 -0.6513 0.0643 C.ar 1 UNK 0.2040 15 C9 2.3483 1.7249 0.0427 C.ar 1 UNK -0.0156 16 C10 2.7832 0.4148 -0.1578 C.ar 1 UNK 0.1652 17 C11 -0.2632 -2.0053 2.0192 C.3 1 UNK 0.0790 18 C12 1.6410 -2.7062 -1.1019 C.3 1 UNK 0.0791 19 C13 4.8884 1.3345 -0.7730 C.3 1 UNK 0.0790 20 H -2.0136 -0.5958 0.5818 H 1 UNK 0.2041 21 H1 -4.7153 1.0555 -1.5694 H 1 UNK 0.2018 22 H2 -5.1359 -0.5365 -1.8459 H 1 UNK 0.2018 23 H3 -3.7719 1.7241 0.7169 H 1 UNK 0.0868 24 H4 -3.6428 0.4318 1.8994 H 1 UNK 0.0868 25 H5 -1.1067 0.3438 -1.3659 H 1 UNK 0.0868 26 H6 -2.2617 1.6611 -1.2393 H 1 UNK 0.0868 27 H7 -4.4315 -1.1796 0.2842 H 1 UNK 0.0867 28 H8 -5.5731 0.1603 0.3941 H 1 UNK 0.0867 29 H9 -3.0472 0.0311 -2.8548 H 1 UNK 0.0867 30 H10 -2.9225 -1.2374 -1.6359 H 1 UNK 0.0867 31 H11 -1.3057 0.9531 2.1796 H 1 UNK 0.0868 32 H12 -1.4313 2.2179 0.9552 H 1 UNK 0.0868 33 H13 0.7162 2.9367 0.6145 H 1 UNK 0.0624 34 H14 2.9933 2.5136 -0.1215 H 1 UNK 0.0655 35 H15 -0.9655 -2.8117 2.0564 H 1 UNK 0.0660 36 H16 -0.5502 -1.2496 2.7203 H 1 UNK 0.0660 37 H17 0.7118 -2.3698 2.2669 H 1 UNK 0.0660 38 H18 2.0726 -3.6838 -1.1559 H 1 UNK 0.0660 39 H19 1.7154 -2.2303 -2.0573 H 1 UNK 0.0660 40 H20 0.6113 -2.7858 -0.8223 H 1 UNK 0.0660 41 H21 5.8603 1.0207 -1.0921 H 1 UNK 0.0660 42 H22 4.9730 1.8812 0.1429 H 1 UNK 0.0660 43 H23 4.4516 1.9604 -1.5229 H 1 UNK 0.0660 @BOND 1 1 12 1 2 1 17 1 3 2 14 1 4 2 18 1 5 3 16 1 6 3 19 1 7 4 6 1 8 4 7 1 9 4 10 1 10 5 8 1 11 5 9 1 12 6 8 1 13 7 9 1 14 10 11 1 15 11 12 ar 16 11 13 ar 17 12 14 ar 18 13 15 ar 19 14 16 ar 20 15 16 ar 21 4 20 1 22 5 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 13 33 1 35 15 34 1 36 17 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 @MOLECULE FDBD01656 37 39 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5164 -0.5780 -0.0019 O.3 1 UNK -0.4914 2 O1 3.2238 -0.2432 1.3346 O.2 1 UNK -0.2758 3 N 3.3028 1.0086 -0.6229 N.am 1 UNK -0.3150 4 C -0.0459 1.1521 0.3582 C.3 1 UNK -0.0109 5 C1 0.9495 1.5478 -0.6888 C.3 1 UNK -0.0181 6 C2 -0.2258 2.4336 -0.3964 C.3 1 UNK -0.0411 7 C3 -0.9671 0.0144 0.0894 C.ar 1 UNK -0.0372 8 C4 2.3047 1.9835 -0.2692 C.3 1 UNK 0.0150 9 C5 -2.3396 0.1635 0.1652 C.ar 1 UNK 0.0009 10 C6 -0.4585 -1.2406 -0.2559 C.ar 1 UNK -0.0578 11 C7 -3.1442 1.3733 0.4418 C.3 1 UNK 0.0104 12 C8 -3.1872 -0.9007 -0.1049 C.ar 1 UNK 0.1240 13 C9 -4.5066 0.7121 0.6547 C.3 1 UNK 0.0937 14 C10 -1.3232 -2.3134 -0.5306 C.ar 1 UNK -0.0580 15 C11 -2.7075 -2.1461 -0.4608 C.ar 1 UNK -0.0196 16 C12 3.6834 -0.0334 0.2154 C.2 1 UNK 0.2128 17 C13 4.7512 -0.9046 -0.4203 C.3 1 UNK 0.0211 18 C14 5.2066 -2.0288 0.4922 C.3 1 UNK -0.0570 19 H 3.7380 1.0833 -1.5028 H 1 UNK 0.1487 20 H1 0.0098 0.8863 1.3932 H 1 UNK 0.0352 21 H2 1.3486 1.0851 -1.5672 H 1 UNK 0.0322 22 H3 -0.0794 3.3710 0.0983 H 1 UNK 0.0274 23 H4 -1.0125 2.8645 -0.9797 H 1 UNK 0.0274 24 H5 2.5371 2.9102 -0.7509 H 1 UNK 0.0465 25 H6 2.3074 2.0974 0.7947 H 1 UNK 0.0465 26 H7 0.5625 -1.3808 -0.3097 H 1 UNK 0.0620 27 H8 -3.1514 2.0486 -0.3882 H 1 UNK 0.0347 28 H9 -2.7968 1.9816 1.2507 H 1 UNK 0.0347 29 H10 -4.6817 0.5820 1.7022 H 1 UNK 0.0700 30 H11 -5.2756 1.3315 0.2425 H 1 UNK 0.0700 31 H12 -0.9315 -3.2333 -0.7863 H 1 UNK 0.0619 32 H13 -3.3504 -2.9263 -0.6680 H 1 UNK 0.0654 33 H14 5.5961 -0.2926 -0.6581 H 1 UNK 0.0356 34 H15 4.3274 -1.3496 -1.2962 H 1 UNK 0.0356 35 H16 5.6367 -1.6152 1.3804 H 1 UNK 0.0234 36 H17 5.9371 -2.6250 -0.0136 H 1 UNK 0.0234 37 H18 4.3670 -2.6387 0.7531 H 1 UNK 0.0234 @BOND 1 1 12 1 2 1 13 1 3 2 16 2 4 3 8 1 5 3 16 am 6 4 5 1 7 4 6 1 8 4 7 1 9 5 6 1 10 5 8 1 11 7 9 ar 12 7 10 ar 13 9 11 1 14 9 12 ar 15 10 14 ar 16 11 13 1 17 12 15 ar 18 14 15 ar 19 16 17 1 20 17 18 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 6 23 1 26 8 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 18 37 1 @MOLECULE FDBD01657 63 67 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5605 0.2374 -0.7867 C.3 1 UNK -0.0378 2 C1 2.4065 -3.8060 -0.4186 C.3 1 UNK -0.0011 3 C2 7.0185 -2.1901 -1.1306 C.3 1 UNK -0.0468 4 C3 7.0973 -0.9432 -2.0031 C.3 1 UNK -0.0468 5 C4 6.9587 -1.6692 0.3027 C.3 1 UNK 0.0094 6 C5 7.0380 0.2382 -1.0396 C.3 1 UNK 0.0094 7 C6 8.6926 4.0260 -0.9598 C.ar 1 UNK -0.0359 8 C7 7.4413 3.7750 -0.3907 C.ar 1 UNK -0.0198 9 C8 12.2946 7.0775 -2.1471 C.3 1 UNK -0.0175 10 C9 11.9762 5.3291 -3.7492 C.3 1 UNK -0.0175 11 C10 10.8432 6.9283 -1.6434 C.3 1 UNK 0.0524 12 C11 10.5189 5.0939 -3.2691 C.3 1 UNK 0.0524 13 C12 8.0263 6.2619 -1.2053 C.ar 1 UNK 0.0507 14 C13 2.3397 2.4825 -0.0489 C.ar 1 UNK 0.0466 15 C14 1.9810 -0.0009 -0.3345 C.ar 1 UNK -0.0136 16 C15 1.7131 -2.4812 -0.1953 C.2 1 UNK 0.1702 17 C16 6.2877 -0.2795 0.2067 C.3 1 UNK 0.1595 18 C17 9.0352 5.3084 -1.3742 C.ar 1 UNK 0.0485 19 C18 2.8258 1.1892 -0.1321 C.ar 1 UNK 0.0886 20 C19 6.4887 4.7789 -0.2970 C.ar 1 UNK 0.1251 21 C20 2.5354 -1.2143 -0.1132 C.ar 1 UNK 0.1348 22 C21 4.2004 1.0887 -0.0171 C.ar 1 UNK 0.3132 23 C22 3.9797 -1.3103 0.2860 C.ar 1 UNK 0.4207 24 C23 4.4273 3.4005 0.1225 C.ar 1 UNK 0.2260 25 N 12.4484 6.7143 -3.5665 N.4 1 UNK 0.2292 26 N1 6.7828 6.0332 -0.6898 N.ar 1 UNK -0.2383 27 N2 3.1049 3.5835 0.0852 N.ar 1 UNK -0.2217 28 N3 5.1992 4.5563 0.1775 N.pl3 1 UNK -0.2684 29 N4 4.9888 2.1791 0.0917 N.ar 1 UNK -0.1524 30 N5 10.3287 5.5587 -1.8703 N.pl3 1 UNK -0.3186 31 N6 4.8018 -0.2141 0.0439 N.ar 1 UNK -0.1114 32 O 0.4866 -2.4561 -0.0779 O.2 1 UNK -0.2920 33 O1 4.3658 -2.3528 0.7846 O.2 1 UNK -0.2139 34 H 0.3884 1.2891 -0.8824 H 1 UNK 0.0278 35 H1 -0.1166 -0.1707 -0.0656 H 1 UNK 0.0278 36 H2 0.4029 -0.2373 -1.7326 H 1 UNK 0.0278 37 H3 3.4617 -3.6474 -0.4980 H 1 UNK 0.0309 38 H4 2.0437 -4.2507 -1.3217 H 1 UNK 0.0309 39 H5 2.2048 -4.4575 0.4058 H 1 UNK 0.0309 40 H6 7.8843 -2.8027 -1.2718 H 1 UNK 0.0267 41 H7 6.1704 -2.7959 -1.3727 H 1 UNK 0.0267 42 H8 6.2724 -0.9113 -2.6839 H 1 UNK 0.0267 43 H9 7.9906 -0.9286 -2.5919 H 1 UNK 0.0267 44 H10 7.9440 -1.5818 0.7107 H 1 UNK 0.0329 45 H11 6.4144 -2.3305 0.9441 H 1 UNK 0.0329 46 H12 6.5074 1.0550 -1.4825 H 1 UNK 0.0329 47 H13 8.0153 0.5971 -0.7926 H 1 UNK 0.0329 48 H14 9.3676 3.2537 -1.0734 H 1 UNK 0.0638 49 H15 7.2232 2.8309 -0.0357 H 1 UNK 0.0652 50 H16 12.9262 6.4425 -1.5617 H 1 UNK 0.0829 51 H17 12.5648 8.1081 -2.0480 H 1 UNK 0.0829 52 H18 12.0310 5.0889 -4.7904 H 1 UNK 0.0829 53 H19 12.6056 4.7045 -3.1503 H 1 UNK 0.0829 54 H20 10.2206 7.6246 -2.1654 H 1 UNK 0.0516 55 H21 10.8313 7.1216 -0.5911 H 1 UNK 0.0516 56 H22 10.2993 4.0480 -3.3216 H 1 UNK 0.0516 57 H23 9.8609 5.6515 -3.9023 H 1 UNK 0.0516 58 H24 8.2416 7.2280 -1.4974 H 1 UNK 0.0849 59 H25 1.3169 2.6130 -0.0928 H 1 UNK 0.0839 60 H26 6.3659 0.2754 1.1182 H 1 UNK 0.1062 61 H27 13.4304 6.7812 -3.8343 H 1 UNK 0.2015 62 H28 11.9038 7.3489 -4.1505 H 1 UNK 0.2015 63 H29 4.7721 5.3279 0.6150 H 1 UNK 0.1564 @BOND 1 4 3 1 2 5 3 1 3 6 4 1 4 8 7 ar 5 11 9 1 6 12 10 1 7 15 1 1 8 16 2 1 9 17 5 1 10 17 6 1 11 18 7 ar 12 18 13 ar 13 19 14 ar 14 19 15 ar 15 20 8 ar 16 21 15 ar 17 21 16 1 18 22 19 ar 19 23 21 ar 20 25 9 1 21 25 10 1 22 26 13 ar 23 26 20 ar 24 27 14 ar 25 27 24 ar 26 28 20 1 27 28 24 1 28 29 22 ar 29 29 24 ar 30 30 11 1 31 30 12 1 32 30 18 1 33 31 17 1 34 31 22 ar 35 31 23 ar 36 32 16 2 37 33 23 2 38 1 34 1 39 1 35 1 40 1 36 1 41 2 37 1 42 2 38 1 43 2 39 1 44 3 40 1 45 3 41 1 46 4 42 1 47 4 43 1 48 5 44 1 49 5 45 1 50 6 46 1 51 6 47 1 52 7 48 1 53 8 49 1 54 9 50 1 55 9 51 1 56 10 52 1 57 10 53 1 58 11 54 1 59 11 55 1 60 12 56 1 61 12 57 1 62 13 58 1 63 14 59 1 64 17 60 1 65 25 61 1 66 25 62 1 67 28 63 1 @MOLECULE FDBD01658 55 59 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.8506 -3.9592 -1.6638 F 1 UNK -0.2047 2 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2753 3 O1 2.2983 -3.4457 1.5996 O.2 1 UNK -0.2699 4 O2 -3.4365 3.4580 -1.4327 O.2 1 UNK -0.2116 5 N 3.8864 1.1460 0.7939 N.am 1 UNK -0.2983 6 N1 2.8416 -1.4637 0.4868 N.am 1 UNK -0.2945 7 N2 -2.1415 0.2059 -0.8542 N.ar 1 UNK -0.0073 8 N3 -2.2976 1.4708 -1.3080 N.ar 1 UNK -0.0356 9 C 4.3866 3.2560 -0.3887 C.3 1 UNK 0.0358 10 C1 4.8456 3.0127 -1.7847 C.3 1 UNK -0.0412 11 C2 5.4809 4.0913 -0.9571 C.3 1 UNK -0.0412 12 C3 4.7347 2.2485 0.6588 C.2 1 UNK 0.2187 13 C4 2.6326 0.9496 0.0525 C.3 1 UNK 0.0305 14 C5 4.1763 0.1224 1.8019 C.3 1 UNK 0.0305 15 C6 2.5728 -0.4536 -0.5457 C.3 1 UNK 0.0308 16 C7 4.1068 -1.2770 1.1979 C.3 1 UNK 0.0308 17 C8 2.0413 -2.5706 0.7743 C.2 1 UNK 0.2495 18 C9 0.7733 -2.7146 0.0482 C.ar 1 UNK 0.0723 19 C10 -0.3881 -2.1496 0.5691 C.ar 1 UNK -0.0433 20 C11 -1.5942 -2.2846 -0.1185 C.ar 1 UNK -0.0405 21 C12 0.7365 -3.4138 -1.1554 C.ar 1 UNK 0.1355 22 C13 -2.8401 -1.6795 0.4350 C.3 1 UNK 0.0211 23 C14 -1.6351 -2.9843 -1.3245 C.ar 1 UNK -0.0555 24 C15 -0.4696 -3.5490 -1.8429 C.ar 1 UNK -0.0254 25 C16 -3.0361 -0.2799 -0.0518 C.ar 1 UNK 0.1192 26 C17 -4.2224 0.4776 0.3957 C.ar 1 UNK 0.0192 27 C18 -4.3637 1.7771 -0.0837 C.ar 1 UNK 0.1004 28 C19 -5.1819 -0.0537 1.2613 C.ar 1 UNK -0.0518 29 C20 -3.3404 2.3156 -0.9939 C.ar 1 UNK 0.4383 30 C21 -5.4612 2.5558 0.2956 C.ar 1 UNK -0.0441 31 C22 -6.2787 0.7227 1.6406 C.ar 1 UNK -0.0611 32 C23 -6.4182 2.0240 1.1592 C.ar 1 UNK -0.0608 33 H -1.6056 1.8184 -1.9159 H 1 UNK 0.4829 34 H1 3.4414 3.4610 0.0691 H 1 UNK 0.0394 35 H2 4.2144 3.2717 -2.6089 H 1 UNK 0.0273 36 H3 5.2043 2.1633 -2.3275 H 1 UNK 0.0273 37 H4 6.4836 3.9740 -0.6026 H 1 UNK 0.0273 38 H5 5.6479 5.1411 -1.0791 H 1 UNK 0.0273 39 H6 2.5745 1.6703 -0.7362 H 1 UNK 0.0480 40 H7 1.8114 1.0707 0.7277 H 1 UNK 0.0480 41 H8 3.4597 0.1978 2.5929 H 1 UNK 0.0480 42 H9 5.1661 0.2831 2.1752 H 1 UNK 0.0480 43 H10 1.5990 -0.6203 -0.9566 H 1 UNK 0.0480 44 H11 3.3149 -0.5355 -1.3122 H 1 UNK 0.0480 45 H12 4.9186 -1.4060 0.5128 H 1 UNK 0.0480 46 H13 4.1719 -1.9984 1.9854 H 1 UNK 0.0480 47 H14 -0.3565 -1.6323 1.4616 H 1 UNK 0.0629 48 H15 -2.7765 -1.6698 1.5031 H 1 UNK 0.0379 49 H16 -3.6718 -2.2673 0.1067 H 1 UNK 0.0379 50 H17 -2.5275 -3.0842 -1.8332 H 1 UNK 0.0621 51 H18 -0.4997 -4.0668 -2.7351 H 1 UNK 0.0646 52 H19 -5.0803 -1.0164 1.6190 H 1 UNK 0.0624 53 H20 -5.5625 3.5187 -0.0615 H 1 UNK 0.0627 54 H21 -6.9887 0.3321 2.2796 H 1 UNK 0.0618 55 H22 -7.2305 2.5941 1.4424 H 1 UNK 0.0618 @BOND 1 1 21 1 2 2 12 2 3 3 17 2 4 4 29 2 5 5 12 am 6 5 13 1 7 5 14 1 8 6 15 1 9 6 16 1 10 6 17 am 11 7 8 ar 12 7 25 ar 13 8 29 ar 14 9 10 1 15 9 11 1 16 9 12 1 17 10 11 1 18 13 15 1 19 14 16 1 20 17 18 1 21 18 19 ar 22 18 21 ar 23 19 20 ar 24 20 22 1 25 20 23 ar 26 21 24 ar 27 22 25 1 28 23 24 ar 29 25 26 ar 30 26 27 ar 31 26 28 ar 32 27 29 ar 33 27 30 ar 34 28 31 ar 35 30 32 ar 36 31 32 ar 37 8 33 1 38 9 34 1 39 10 35 1 40 10 36 1 41 11 37 1 42 11 38 1 43 13 39 1 44 13 40 1 45 14 41 1 46 14 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 24 51 1 56 28 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE FDBD01659 68 71 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -7.9274 1.1070 0.9534 Cl 1 UNK -0.0820 2 S -0.3188 -3.1018 -2.1954 S.2 1 UNK -0.0621 3 O 6.3105 1.2936 -0.7796 O.2 1 UNK -0.2753 4 O1 1.1128 -0.5266 -2.7540 O.2 1 UNK -0.2679 5 O2 0.0897 4.2652 -1.4203 O.2 1 UNK -0.2652 6 O3 -2.1930 4.7198 0.1993 O.2 1 UNK -0.2648 7 N 1.3943 0.1270 -0.5699 N.am 1 UNK -0.3050 8 N1 0.4122 2.7054 0.3042 N.am 1 UNK -0.3030 9 N2 6.4171 -0.2058 0.9935 N.am 1 UNK -0.3074 10 N3 -2.2041 -5.6917 0.3009 N.4 1 UNK 0.2370 11 N4 0.1187 -2.2063 0.2007 N.ar 1 UNK -0.2387 12 N5 -2.3500 2.3937 -0.2201 N.am 1 UNK -0.2626 13 N6 -4.0941 0.8020 -0.0859 N.ar 1 UNK -0.2387 14 C 2.0967 1.3509 -0.8918 C.3 1 UNK 0.0425 15 C1 1.8266 2.4649 0.1355 C.3 1 UNK 0.0419 16 C2 4.2748 0.8081 0.3160 C.3 1 UNK 0.0375 17 C3 3.5992 1.0835 -1.0323 C.3 1 UNK -0.0217 18 C4 2.4988 2.1862 1.4842 C.3 1 UNK -0.0321 19 C5 3.9939 1.9240 1.3236 C.3 1 UNK -0.0401 20 C6 5.7550 0.6595 0.1216 C.2 1 UNK 0.2182 21 C7 0.9402 -0.7485 -1.5542 C.2 1 UNK 0.2695 22 C8 -0.2963 3.5759 -0.4899 C.2 1 UNK 0.2996 23 C9 0.2874 -1.9398 -1.0780 C.ar 1 UNK 0.1635 24 C10 5.7192 -0.9375 2.0476 C.3 1 UNK 0.0028 25 C11 7.8530 -0.4423 0.9159 C.3 1 UNK 0.0028 26 C12 -0.5327 -3.4142 0.3092 C.ar 1 UNK 0.0626 27 C13 -0.8531 -4.0343 -0.8798 C.ar 1 UNK 0.0576 28 C14 -0.9021 -4.0096 1.6210 C.3 1 UNK 0.0309 29 C15 -1.5384 -5.3562 -0.9816 C.3 1 UNK 0.0019 30 C16 -1.2999 -5.4945 1.4563 C.3 1 UNK -0.0263 31 C17 -1.7505 3.6318 -0.1296 C.2 1 UNK 0.3042 32 C18 -2.7074 -7.0642 0.2657 C.3 1 UNK -0.0427 33 C19 -3.6988 2.0790 0.0647 C.ar 1 UNK 0.1253 34 C20 -4.5088 3.1164 0.4766 C.ar 1 UNK -0.0201 35 C21 -5.8374 2.8176 0.7579 C.ar 1 UNK -0.0387 36 C22 -5.3919 0.5498 0.1966 C.ar 1 UNK 0.0480 37 C23 -6.2953 1.5122 0.6178 C.ar 1 UNK 0.0592 38 H 1.2320 -0.0942 0.3756 H 1 UNK 0.1494 39 H1 -0.0651 2.2251 1.0188 H 1 UNK 0.1495 40 H2 -2.9914 -5.0542 0.4199 H 1 UNK 0.2034 41 H3 -1.7777 1.6488 -0.5146 H 1 UNK 0.1567 42 H4 1.7206 1.6996 -1.8309 H 1 UNK 0.0517 43 H5 2.2665 3.3558 -0.2616 H 1 UNK 0.0516 44 H6 3.8685 -0.1005 0.7088 H 1 UNK 0.0395 45 H7 4.0600 1.9400 -1.4784 H 1 UNK 0.0291 46 H8 3.7188 0.2111 -1.6402 H 1 UNK 0.0291 47 H9 2.0415 1.3272 1.9291 H 1 UNK 0.0284 48 H10 2.3752 3.0494 2.1043 H 1 UNK 0.0284 49 H11 4.4678 2.8219 0.9857 H 1 UNK 0.0273 50 H12 4.3795 1.6167 2.2732 H 1 UNK 0.0273 51 H13 4.6772 -0.6958 2.0198 H 1 UNK 0.0428 52 H14 6.1236 -0.6636 2.9997 H 1 UNK 0.0428 53 H15 5.8456 -1.9891 1.8956 H 1 UNK 0.0428 54 H16 8.2671 0.1364 0.1169 H 1 UNK 0.0428 55 H17 8.0341 -1.4812 0.7349 H 1 UNK 0.0428 56 H18 8.3121 -0.1558 1.8390 H 1 UNK 0.0428 57 H19 -1.7286 -3.4683 2.0318 H 1 UNK 0.0381 58 H20 -0.0571 -3.9510 2.2748 H 1 UNK 0.0381 59 H21 -2.2718 -5.3145 -1.7596 H 1 UNK 0.0873 60 H22 -0.8110 -6.1089 -1.2033 H 1 UNK 0.0873 61 H23 -0.4145 -6.0767 1.3077 H 1 UNK 0.0818 62 H24 -1.8160 -5.8028 2.3415 H 1 UNK 0.0818 63 H25 -1.8884 -7.7413 0.1410 H 1 UNK 0.0778 64 H26 -3.3883 -7.1735 -0.5524 H 1 UNK 0.0778 65 H27 -3.2138 -7.2820 1.1828 H 1 UNK 0.0778 66 H28 -4.1433 4.0767 0.5723 H 1 UNK 0.0652 67 H29 -6.4810 3.5617 1.0694 H 1 UNK 0.0634 68 H30 -5.7306 -0.4194 0.0921 H 1 UNK 0.0845 @BOND 1 1 37 1 2 2 23 ar 3 2 27 ar 4 3 20 2 5 4 21 2 6 5 22 2 7 6 31 2 8 7 14 1 9 7 21 am 10 8 15 1 11 8 22 am 12 9 20 am 13 9 24 1 14 9 25 1 15 10 29 1 16 10 30 1 17 10 32 1 18 11 23 ar 19 11 26 ar 20 12 31 am 21 12 33 1 22 13 33 ar 23 13 36 ar 24 14 15 1 25 14 17 1 26 15 18 1 27 16 17 1 28 16 19 1 29 16 20 1 30 18 19 1 31 21 23 1 32 22 31 1 33 26 27 ar 34 26 28 1 35 27 29 1 36 28 30 1 37 33 34 ar 38 34 35 ar 39 35 37 ar 40 36 37 ar 41 7 38 1 42 8 39 1 43 10 40 1 44 12 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 24 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 25 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 32 63 1 67 32 64 1 68 32 65 1 69 34 66 1 70 35 67 1 71 36 68 1 @MOLECULE FDBD01660 66 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6881 0.0012 -2.0558 O.3 1 UNK -0.3787 2 O1 -4.4049 -0.2330 -0.1517 O.3 1 UNK -0.3699 3 N -0.7663 -0.7693 -0.7796 N.4 1 UNK 0.2450 4 C 1.7740 -0.2546 -0.7135 C.3 1 UNK 0.0222 5 C1 1.0142 0.8256 -1.5054 C.3 1 UNK -0.0032 6 C2 1.1853 -0.3034 0.7087 C.3 1 UNK -0.0032 7 C3 1.5052 -1.6137 -1.3858 C.3 1 UNK -0.0032 8 C4 -0.4843 0.5254 -1.5496 C.3 1 UNK -0.0294 9 C5 -0.3133 -0.6043 0.6752 C.3 1 UNK -0.0294 10 C6 0.0085 -1.9233 -1.4250 C.3 1 UNK -0.0294 11 C7 3.2717 0.0488 -0.6746 C.3 1 UNK 0.1220 12 C8 -2.2569 -1.0712 -0.8185 C.3 1 UNK -0.0061 13 C9 3.9958 -1.0493 0.1229 C.ar 1 UNK -0.0112 14 C10 3.6481 1.4429 -0.1461 C.ar 1 UNK -0.0112 15 C11 -3.0140 0.0599 -0.1509 C.3 1 UNK 0.0880 16 C12 4.3036 -2.2232 -0.5175 C.ar 1 UNK -0.0555 17 C13 2.6475 2.2486 0.3369 C.ar 1 UNK -0.0555 18 C14 4.3002 -0.8047 1.4383 C.ar 1 UNK -0.0555 19 C15 4.9677 1.8185 -0.1819 C.ar 1 UNK -0.0555 20 C16 4.9599 -3.2189 0.2060 C.ar 1 UNK -0.0614 21 C17 2.9892 3.5133 0.8159 C.ar 1 UNK -0.0614 22 C18 4.9567 -1.8004 2.1617 C.ar 1 UNK -0.0614 23 C19 5.3093 3.0831 0.2973 C.ar 1 UNK -0.0614 24 C20 -5.1555 0.7989 0.4740 C.3 1 UNK 0.0729 25 C21 5.2864 -3.0074 1.5456 C.ar 1 UNK -0.0617 26 C22 4.3202 3.9304 0.7960 C.ar 1 UNK -0.0617 27 C23 -6.6106 0.4342 0.4425 C.ar 1 UNK -0.0219 28 C24 -7.3954 0.8264 -0.6363 C.ar 1 UNK -0.0564 29 C25 -7.1612 -0.2932 1.4919 C.ar 1 UNK -0.0564 30 C26 -8.7481 0.4872 -0.6659 C.ar 1 UNK -0.0614 31 C27 -8.5139 -0.6324 1.4621 C.ar 1 UNK -0.0614 32 C28 -9.3073 -0.2421 0.3832 C.ar 1 UNK -0.0617 33 H 3.4682 -0.8662 -2.4301 H 1 UNK 0.2111 34 H1 1.3937 0.8574 -2.5053 H 1 UNK 0.0323 35 H2 1.1574 1.7674 -1.0181 H 1 UNK 0.0323 36 H3 1.3411 0.6426 1.1838 H 1 UNK 0.0323 37 H4 1.6760 -1.0833 1.2526 H 1 UNK 0.0323 38 H5 2.0063 -2.3814 -0.8341 H 1 UNK 0.0323 39 H6 1.8698 -1.5731 -2.3910 H 1 UNK 0.0323 40 H7 -1.0237 1.3329 -1.1002 H 1 UNK 0.0815 41 H8 -0.7965 0.4119 -2.5667 H 1 UNK 0.0815 42 H9 -0.5083 -1.5076 1.2146 H 1 UNK 0.0815 43 H10 -0.8504 0.2030 1.1277 H 1 UNK 0.0815 44 H11 -0.3055 -2.0401 -2.4412 H 1 UNK 0.0815 45 H12 -0.1838 -2.8282 -0.8873 H 1 UNK 0.0815 46 H13 -2.4500 -1.9864 -0.2989 H 1 UNK 0.0838 47 H14 -2.5772 -1.1665 -1.8350 H 1 UNK 0.0838 48 H15 -2.6737 0.1701 0.8575 H 1 UNK 0.0613 49 H16 -2.8415 0.9692 -0.6879 H 1 UNK 0.0613 50 H17 4.0558 -2.3658 -1.5091 H 1 UNK 0.0621 51 H18 1.6670 1.9268 0.3455 H 1 UNK 0.0621 52 H19 4.0498 0.0932 1.8812 H 1 UNK 0.0621 53 H20 5.6891 1.1812 -0.5540 H 1 UNK 0.0621 54 H21 5.2039 -4.1121 -0.2498 H 1 UNK 0.0618 55 H22 2.2574 4.1404 1.1850 H 1 UNK 0.0618 56 H23 5.1984 -1.6439 3.1527 H 1 UNK 0.0618 57 H24 6.2940 3.3918 0.2828 H 1 UNK 0.0618 58 H25 -5.0053 1.7196 -0.0500 H 1 UNK 0.0610 59 H26 -4.8343 0.9148 1.4881 H 1 UNK 0.0610 60 H27 5.7720 -3.7441 2.0808 H 1 UNK 0.0618 61 H28 4.5730 4.8661 1.1504 H 1 UNK 0.0618 62 H29 -6.9791 1.3658 -1.4113 H 1 UNK 0.0621 63 H30 -6.5720 -0.5807 2.2889 H 1 UNK 0.0621 64 H31 -9.3351 0.7759 -1.4641 H 1 UNK 0.0618 65 H32 -8.9277 -1.1721 2.2383 H 1 UNK 0.0618 66 H33 -10.3081 -0.4930 0.3613 H 1 UNK 0.0618 @BOND 1 1 11 1 2 2 15 1 3 2 24 1 4 3 8 1 5 3 9 1 6 3 10 1 7 3 12 1 8 4 5 1 9 4 6 1 10 4 7 1 11 4 11 1 12 5 8 1 13 6 9 1 14 7 10 1 15 11 13 1 16 11 14 1 17 12 15 1 18 13 16 ar 19 13 18 ar 20 14 17 ar 21 14 19 ar 22 16 20 ar 23 17 21 ar 24 18 22 ar 25 19 23 ar 26 20 25 ar 27 21 26 ar 28 22 25 ar 29 23 26 ar 30 24 27 1 31 27 28 ar 32 27 29 ar 33 28 30 ar 34 29 31 ar 35 30 32 ar 36 31 32 ar 37 1 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 12 46 1 51 12 47 1 52 15 48 1 53 15 49 1 54 16 50 1 55 17 51 1 56 18 52 1 57 19 53 1 58 20 54 1 59 21 55 1 60 22 56 1 61 23 57 1 62 24 58 1 63 24 59 1 64 25 60 1 65 26 61 1 66 28 62 1 67 29 63 1 68 30 64 1 69 31 65 1 70 32 66 1 @MOLECULE FDBD01661 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.4217 -4.4220 -0.7829 C.3 1 UNK 0.0788 2 C1 -7.5858 3.7107 -0.0902 C.3 1 UNK -0.0244 3 C2 -7.2848 2.7289 -1.2384 C.3 1 UNK -0.0244 4 C3 0.3145 2.9090 1.2238 C.ar 1 UNK -0.0174 5 C4 -0.8914 3.5296 0.8889 C.ar 1 UNK -0.0320 6 C5 0.7807 -1.0794 1.2964 C.ar 1 UNK -0.0006 7 C6 0.8468 -2.4728 1.2231 C.ar 1 UNK 0.0318 8 C7 -0.1835 1.1195 -0.3192 C.ar 1 UNK 0.0009 9 C8 4.1912 -0.2602 0.1328 C.ar 1 UNK -0.0333 10 C9 4.2197 -3.0401 0.0296 C.ar 1 UNK 0.0069 11 C10 -6.3425 2.8052 -0.0232 C.3 1 UNK 0.1006 12 C11 0.6663 1.6939 0.6313 C.ar 1 UNK 0.1300 13 C12 3.0528 -0.9790 0.5044 C.ar 1 UNK 0.0436 14 C13 5.3458 -0.9242 -0.2913 C.ar 1 UNK 0.0781 15 C14 -1.3854 1.7426 -0.6634 C.ar 1 UNK 0.0692 16 C15 -1.7539 2.9390 -0.0381 C.ar 1 UNK 0.0942 17 C16 3.0664 -2.3761 0.4526 C.ar 1 UNK 0.0780 18 C17 1.8956 -0.3212 0.9279 C.ar 1 UNK 0.1390 19 C18 5.3620 -2.3233 -0.3437 C.ar 1 UNK 0.1343 20 C19 6.5509 -0.0979 -0.6833 C.2 1 UNK 0.2159 21 C20 -4.0831 2.9785 -0.0694 C.2 1 UNK 0.5314 22 Cl -2.4104 1.0140 -1.8821 Cl 1 UNK -0.0814 23 N 7.6238 -0.6537 -1.0750 N.2 1 UNK -0.2667 24 N1 1.9750 -3.0855 0.8077 N.ar 1 UNK -0.2546 25 N2 -5.1702 3.5749 -0.3742 N.2 1 UNK -0.0421 26 N3 -2.9329 3.5388 -0.3201 N.pl3 1 UNK -0.1163 27 O 6.5008 1.1341 -0.6252 O.2 1 UNK -0.4923 28 O1 -4.1137 1.8433 0.4805 O.2 1 UNK -0.3019 29 O2 6.5136 -2.9918 -0.7665 O.3 1 UNK -0.4943 30 O3 1.8651 1.0739 0.9877 O.3 1 UNK -0.4553 31 H 7.3496 -4.8352 -1.1193 H 1 UNK 0.0660 32 H1 5.6368 -4.7214 -1.4456 H 1 UNK 0.0660 33 H2 6.2101 -4.7771 0.2040 H 1 UNK 0.0660 34 H3 -8.4138 3.5318 0.5635 H 1 UNK 0.0288 35 H4 -7.7591 4.7643 -0.0214 H 1 UNK 0.0288 36 H5 -6.9631 3.0998 -2.1891 H 1 UNK 0.0288 37 H6 -7.8275 1.9470 -1.7273 H 1 UNK 0.0288 38 H7 0.9468 3.3492 1.9104 H 1 UNK 0.0655 39 H8 -1.1462 4.4281 1.3280 H 1 UNK 0.0639 40 H9 -0.0823 -0.6146 1.6193 H 1 UNK 0.0670 41 H10 0.0257 -3.0385 1.4890 H 1 UNK 0.0831 42 H11 0.0792 0.2289 -0.7696 H 1 UNK 0.0669 43 H12 4.1798 0.7710 0.1717 H 1 UNK 0.0634 44 H13 4.2297 -4.0714 -0.0081 H 1 UNK 0.0676 45 H14 -5.9442 2.1045 0.6805 H 1 UNK 0.0587 46 H15 7.6792 -1.6353 -1.1267 H 1 UNK 0.1899 47 H16 -2.9221 4.4335 -0.7307 H 1 UNK 0.2068 48 H17 5.7161 1.5581 -0.3381 H 1 UNK 0.2937 49 H18 -4.9362 1.4337 0.6641 H 1 UNK 0.3649 @BOND 1 3 2 1 2 4 5 ar 3 6 7 ar 4 11 2 1 5 11 3 1 6 12 4 ar 7 12 8 ar 8 13 9 ar 9 9 14 ar 10 8 15 ar 11 5 16 ar 12 15 16 ar 13 17 10 ar 14 13 17 ar 15 18 6 ar 16 18 13 ar 17 10 19 ar 18 14 19 ar 19 14 20 1 20 15 22 1 21 20 23 2 22 7 24 ar 23 17 24 ar 24 25 11 1 25 21 25 2 26 16 26 1 27 26 21 1 28 20 27 1 29 21 28 1 30 29 1 1 31 19 29 1 32 30 12 1 33 30 18 1 34 1 31 1 35 1 32 1 36 1 33 1 37 2 34 1 38 2 35 1 39 3 36 1 40 3 37 1 41 4 38 1 42 5 39 1 43 6 40 1 44 7 41 1 45 8 42 1 46 9 43 1 47 10 44 1 48 11 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 28 49 1 @MOLECULE FDBD01662 75 79 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8260 0.1236 0.6243 O.2 1 UNK -0.2694 2 O1 -3.3424 -3.4648 1.1539 O.2 1 UNK -0.2698 3 O2 -9.2545 0.8661 -0.0148 O.3 1 UNK -0.4644 4 O3 -8.3714 2.9588 0.3580 O.2 1 UNK -0.2450 5 N 7.4504 0.1488 0.3058 N.4 1 UNK 0.2492 6 N1 9.5104 2.1645 0.5342 N.4 1 UNK 0.2405 7 N2 4.4004 -1.6834 -0.8107 N.am 1 UNK -0.2701 8 N3 -1.1399 -1.9509 0.2615 N.pl3 1 UNK -0.3134 9 N4 -5.3194 -2.1765 1.0443 N.am 1 UNK -0.2809 10 C 7.3363 1.4375 -0.3880 C.3 1 UNK 0.0099 11 C1 8.8617 -0.2194 0.4731 C.3 1 UNK 0.0099 12 C2 8.0992 2.5320 0.3662 C.3 1 UNK 0.0092 13 C3 9.6256 0.8750 1.2263 C.3 1 UNK 0.0092 14 C4 6.7236 -0.8948 -0.4143 C.3 1 UNK 0.0469 15 C5 10.2362 3.2077 1.2560 C.3 1 UNK -0.0427 16 C6 5.2305 -0.7480 -0.1499 C.2 1 UNK 0.2647 17 C7 2.9791 -1.7516 -0.5358 C.ar 1 UNK 0.0362 18 C8 4.9413 -2.7018 -1.7245 C.3 1 UNK 0.0085 19 C9 -3.3807 -1.1571 0.3800 C.2 1 UNK 0.0676 20 C10 -4.4705 -0.1977 0.2363 C.ar 1 UNK 0.0102 21 C11 -2.0762 -0.9895 0.1077 C.2 1 UNK 0.0514 22 C12 -5.6244 -0.8680 0.6531 C.ar 1 UNK 0.0424 23 C13 2.0945 -2.1612 -1.5334 C.ar 1 UNK -0.0385 24 C14 2.4959 -1.4078 0.7269 C.ar 1 UNK -0.0385 25 C15 0.2434 -1.8838 -0.0059 C.ar 1 UNK 0.0315 26 C16 -3.9527 -2.4408 0.9081 C.2 1 UNK 0.2507 27 C17 0.7268 -2.2274 -1.2685 C.ar 1 UNK -0.0388 28 C18 1.1279 -1.4739 0.9918 C.ar 1 UNK -0.0388 29 C19 -1.6129 0.3152 -0.4095 C.ar 1 UNK -0.0031 30 C20 -4.5334 1.1134 -0.1962 C.ar 1 UNK -0.0513 31 C21 -6.8681 -0.2675 0.6556 C.ar 1 UNK -0.0259 32 C22 -6.9396 1.0572 0.2201 C.ar 1 UNK 0.0608 33 C23 -5.7837 1.7411 -0.2016 C.ar 1 UNK -0.0471 34 C24 -1.2073 1.3127 0.4773 C.ar 1 UNK -0.0528 35 C25 -1.5812 0.5493 -1.7842 C.ar 1 UNK -0.0528 36 C26 -8.2242 1.7398 0.2007 C.2 1 UNK 0.3390 37 C27 -0.7702 2.5442 -0.0105 C.ar 1 UNK -0.0611 38 C28 -1.1440 1.7808 -2.2720 C.ar 1 UNK -0.0611 39 C29 -0.7386 2.7782 -1.3850 C.ar 1 UNK -0.0617 40 C30 -10.5741 1.4199 -0.0568 C.3 1 UNK 0.0820 41 H 7.0308 0.2434 1.2307 H 1 UNK 0.2043 42 H1 9.9303 2.0713 -0.3907 H 1 UNK 0.2035 43 H2 -1.4665 -2.8133 0.6061 H 1 UNK 0.1522 44 H3 -5.9813 -2.8270 1.3729 H 1 UNK 0.1552 45 H4 6.3038 1.7107 -0.4526 H 1 UNK 0.0868 46 H5 7.7577 1.3383 -1.3665 H 1 UNK 0.0868 47 H6 9.3050 -0.3561 -0.4911 H 1 UNK 0.0868 48 H7 8.9143 -1.1255 1.0398 H 1 UNK 0.0868 49 H8 8.0384 3.4461 -0.1866 H 1 UNK 0.0868 50 H9 7.6589 2.6513 1.3341 H 1 UNK 0.0868 51 H10 9.2213 0.9692 2.2125 H 1 UNK 0.0868 52 H11 10.6592 0.6019 1.2710 H 1 UNK 0.0868 53 H12 7.0527 -1.8557 -0.0778 H 1 UNK 0.0913 54 H13 6.9111 -0.8011 -1.4636 H 1 UNK 0.0913 55 H14 9.8142 3.3256 2.2322 H 1 UNK 0.0778 56 H15 10.1599 4.1310 0.7206 H 1 UNK 0.0778 57 H16 11.2659 2.9303 1.3437 H 1 UNK 0.0778 58 H17 5.9930 -2.5479 -1.8478 H 1 UNK 0.0433 59 H18 4.4555 -2.6226 -2.6746 H 1 UNK 0.0433 60 H19 4.7688 -3.6755 -1.3157 H 1 UNK 0.0433 61 H20 2.4520 -2.4153 -2.4675 H 1 UNK 0.0637 62 H21 3.1504 -1.1046 1.4650 H 1 UNK 0.0637 63 H22 0.0724 -2.5306 -2.0066 H 1 UNK 0.0637 64 H23 0.7703 -1.2196 1.9258 H 1 UNK 0.0637 65 H24 -3.6852 1.6134 -0.5053 H 1 UNK 0.0624 66 H25 -7.7100 -0.7769 0.9666 H 1 UNK 0.0644 67 H26 -5.8597 2.7200 -0.5194 H 1 UNK 0.0626 68 H27 -1.2306 1.1395 1.4944 H 1 UNK 0.0624 69 H28 -1.8812 -0.1886 -2.4404 H 1 UNK 0.0624 70 H29 -0.4702 3.2821 0.6456 H 1 UNK 0.0618 71 H30 -1.1205 1.9540 -3.2891 H 1 UNK 0.0618 72 H31 -0.4153 3.6894 -1.7459 H 1 UNK 0.0618 73 H32 -11.2837 0.6381 -0.2304 H 1 UNK 0.0661 74 H33 -10.6344 2.1383 -0.8475 H 1 UNK 0.0661 75 H34 -10.7904 1.8972 0.8761 H 1 UNK 0.0661 @BOND 1 1 16 2 2 2 26 2 3 3 36 1 4 3 40 1 5 4 36 2 6 5 10 1 7 5 11 1 8 5 14 1 9 6 12 1 10 6 13 1 11 6 15 1 12 7 16 am 13 7 17 1 14 7 18 1 15 8 21 1 16 8 25 1 17 9 22 1 18 9 26 am 19 10 12 1 20 11 13 1 21 14 16 1 22 17 23 ar 23 17 24 ar 24 19 20 1 25 19 21 2 26 19 26 1 27 20 22 ar 28 20 30 ar 29 21 29 1 30 22 31 ar 31 23 27 ar 32 24 28 ar 33 25 27 ar 34 25 28 ar 35 29 34 ar 36 29 35 ar 37 30 33 ar 38 31 32 ar 39 32 33 ar 40 32 36 1 41 34 37 ar 42 35 38 ar 43 37 39 ar 44 38 39 ar 45 5 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 11 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 13 51 1 56 13 52 1 57 14 53 1 58 14 54 1 59 15 55 1 60 15 56 1 61 15 57 1 62 18 58 1 63 18 59 1 64 18 60 1 65 23 61 1 66 24 62 1 67 27 63 1 68 28 64 1 69 30 65 1 70 31 66 1 71 33 67 1 72 34 68 1 73 35 69 1 74 37 70 1 75 38 71 1 76 39 72 1 77 40 73 1 78 40 74 1 79 40 75 1 @MOLECULE FDBD01663 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8585 1.3611 2.8631 O.3 1 UNK -0.3818 2 O1 3.5236 -1.4392 0.9671 O.3 1 UNK -0.4805 3 O2 3.6521 3.4867 -1.5119 O.3 1 UNK -0.5067 4 O3 -7.8900 0.0285 -0.4447 O.3 1 UNK -0.4951 5 O4 6.2718 -3.0679 -0.7222 O.2 1 UNK -0.2717 6 N -0.0579 -0.2507 0.1056 N.4 1 UNK 0.2332 7 N1 5.4664 -0.9355 -1.0256 N.am 1 UNK -0.2797 8 C -1.4100 -0.0604 -0.3968 C.3 1 UNK -0.0134 9 C1 -2.3926 -0.3299 0.7734 C.3 1 UNK 0.0178 10 C2 0.2139 0.6555 1.2191 C.3 1 UNK -0.0022 11 C3 -1.6043 -1.0436 -1.5592 C.3 1 UNK -0.0187 12 C4 -1.5017 1.3814 -0.9146 C.3 1 UNK -0.0187 13 C5 1.6465 0.4751 1.7569 C.3 1 UNK 0.1232 14 C6 -3.8654 -0.2344 0.4473 C.ar 1 UNK -0.0416 15 C7 2.6787 0.7480 0.7124 C.ar 1 UNK 0.0329 16 C8 3.6181 -0.2203 0.3567 C.ar 1 UNK 0.1483 17 C9 -4.5111 0.9832 0.5826 C.ar 1 UNK -0.0549 18 C10 -4.5394 -1.3658 0.0192 C.ar 1 UNK -0.0549 19 C11 2.6965 1.9958 0.0882 C.ar 1 UNK -0.0107 20 C12 4.5592 0.0544 -0.6341 C.ar 1 UNK 0.0795 21 C13 3.6419 2.2704 -0.9005 C.ar 1 UNK 0.1192 22 C14 4.5721 1.2980 -1.2686 C.ar 1 UNK 0.0046 23 C15 -5.8700 1.0720 0.2812 C.ar 1 UNK -0.0197 24 C16 -5.8984 -1.2772 -0.2823 C.ar 1 UNK -0.0197 25 C17 4.7028 -2.2174 0.8927 C.3 1 UNK 0.1656 26 C18 -6.5637 -0.0583 -0.1513 C.ar 1 UNK 0.1201 27 C19 5.5401 -2.1441 -0.3726 C.2 1 UNK 0.2549 28 C20 -8.5379 -1.1653 -0.8813 C.3 1 UNK 0.0788 29 H 1.1917 1.1903 3.5466 H 1 UNK 0.2105 30 H1 3.0277 4.1403 -1.2652 H 1 UNK 0.2921 31 H2 0.6070 -0.0664 -0.6456 H 1 UNK 0.2020 32 H3 0.0363 -1.2114 0.4352 H 1 UNK 0.2020 33 H4 6.0666 -0.7632 -1.7867 H 1 UNK 0.1550 34 H5 -2.1829 0.3809 1.5453 H 1 UNK 0.0371 35 H6 -2.2284 -1.3492 1.0546 H 1 UNK 0.0371 36 H7 -0.4813 0.4558 2.0076 H 1 UNK 0.0843 37 H8 0.1116 1.6606 0.8667 H 1 UNK 0.0843 38 H9 -1.5394 -2.0467 -1.1925 H 1 UNK 0.0287 39 H10 -0.8431 -0.8824 -2.2937 H 1 UNK 0.0287 40 H11 -2.5658 -0.8871 -2.0018 H 1 UNK 0.0287 41 H12 -1.3656 2.0621 -0.1004 H 1 UNK 0.0287 42 H13 -2.4631 1.5413 -1.3562 H 1 UNK 0.0287 43 H14 -0.7404 1.5460 -1.6482 H 1 UNK 0.0287 44 H15 1.7473 -0.5449 2.0640 H 1 UNK 0.0699 45 H16 -3.9924 1.8159 0.9030 H 1 UNK 0.0621 46 H17 -4.0416 -2.2648 -0.0757 H 1 UNK 0.0621 47 H18 2.0093 2.7168 0.3583 H 1 UNK 0.0659 48 H19 5.2661 1.4969 -2.0060 H 1 UNK 0.0674 49 H20 -6.3622 1.9739 0.3782 H 1 UNK 0.0654 50 H21 -6.4116 -2.1134 -0.6023 H 1 UNK 0.0654 51 H22 4.4154 -3.2399 1.0226 H 1 UNK 0.0795 52 H23 5.3365 -1.8065 1.6507 H 1 UNK 0.0795 53 H24 -9.5697 -0.9601 -1.0769 H 1 UNK 0.0660 54 H25 -8.4611 -1.9121 -0.1189 H 1 UNK 0.0660 55 H26 -8.0689 -1.5191 -1.7756 H 1 UNK 0.0660 @BOND 1 1 13 1 2 2 16 1 3 2 25 1 4 3 21 1 5 4 26 1 6 4 28 1 7 5 27 2 8 6 8 1 9 6 10 1 10 7 20 1 11 7 27 am 12 8 9 1 13 8 11 1 14 8 12 1 15 9 14 1 16 10 13 1 17 13 15 1 18 14 17 ar 19 14 18 ar 20 15 16 ar 21 15 19 ar 22 16 20 ar 23 17 23 ar 24 18 24 ar 25 19 21 ar 26 20 22 ar 27 21 22 ar 28 23 26 ar 29 24 26 ar 30 25 27 1 31 1 29 1 32 3 30 1 33 6 31 1 34 6 32 1 35 7 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 11 40 1 43 12 41 1 44 12 42 1 45 12 43 1 46 13 44 1 47 17 45 1 48 18 46 1 49 19 47 1 50 22 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 28 53 1 56 28 54 1 57 28 55 1 @MOLECULE FDBD01664 54 54 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.3506 -0.2270 -0.2851 O.3 1 UNK -0.3950 2 O1 -5.0173 -2.3124 0.0788 O.2 1 UNK -0.4552 3 O2 -2.5238 -1.8534 1.1388 O.3 1 UNK -0.8207 4 O3 -6.3551 -0.1418 -1.0395 O.2 1 UNK -0.4552 5 O4 -5.1139 2.2748 -0.9939 O.3 1 UNK -0.8207 6 C 2.5835 0.0698 0.0415 C.3 1 UNK -0.0530 7 C1 3.9537 0.2785 0.6914 C.3 1 UNK -0.0531 8 C2 1.4113 0.3941 0.9728 C.3 1 UNK -0.0528 9 C3 5.0836 -0.0901 -0.2736 C.3 1 UNK -0.0531 10 C4 0.0136 0.2858 0.3499 C.3 1 UNK -0.0491 11 C5 6.4809 0.0872 0.3278 C.3 1 UNK -0.0530 12 C6 -1.1532 0.5473 1.3056 C.3 1 UNK -0.0277 13 C7 7.6114 -0.2100 -0.6598 C.3 1 UNK -0.0510 14 C8 -2.4903 0.4748 0.6480 C.2 1 UNK -0.0472 15 C9 8.9798 -0.0479 0.0005 C.3 1 UNK -0.0297 16 C10 -3.1382 1.5153 0.0920 C.2 1 UNK -0.0501 17 C11 -3.1079 -0.8862 0.6567 C.2 1 UNK -0.0552 18 C12 10.1109 -0.3824 -0.9616 C.3 1 UNK 0.0442 19 C13 -4.4981 1.3330 -0.5006 C.2 1 UNK -0.0555 20 C14 -4.4519 -1.0527 0.0609 C.1 1 UNK 0.0473 21 C15 -5.0999 -0.0184 -0.4781 C.1 1 UNK 0.0473 22 C16 -2.5984 2.9162 -0.0152 C.3 1 UNK -0.0398 23 C17 -4.6701 -3.0338 -1.0865 C.3 1 UNK 0.0898 24 C18 -7.3612 0.0794 -0.0710 C.3 1 UNK 0.0898 25 H 12.0782 -0.4382 -0.8908 H 1 UNK 0.2094 26 H1 2.5037 -0.9537 -0.2600 H 1 UNK 0.0265 27 H2 2.5224 0.7425 -0.7884 H 1 UNK 0.0265 28 H3 4.0242 -0.3374 1.5635 H 1 UNK 0.0265 29 H4 4.0525 1.3117 0.9515 H 1 UNK 0.0265 30 H5 1.5379 1.3973 1.3227 H 1 UNK 0.0265 31 H6 1.4424 -0.3441 1.7467 H 1 UNK 0.0265 32 H7 5.0060 0.5328 -1.1401 H 1 UNK 0.0265 33 H8 4.9711 -1.1277 -0.5093 H 1 UNK 0.0265 34 H9 -0.0969 -0.7032 -0.0431 H 1 UNK 0.0268 35 H10 -0.0376 1.0526 -0.3946 H 1 UNK 0.0268 36 H11 6.5772 -0.5753 1.1625 H 1 UNK 0.0265 37 H12 6.5733 1.1143 0.6130 H 1 UNK 0.0265 38 H13 -1.0348 1.5246 1.7249 H 1 UNK 0.0313 39 H14 -1.1273 -0.2204 2.0505 H 1 UNK 0.0313 40 H15 7.5401 0.4667 -1.4856 H 1 UNK 0.0266 41 H16 7.5135 -1.2225 -0.9917 H 1 UNK 0.0266 42 H17 9.0374 -0.7026 0.8448 H 1 UNK 0.0287 43 H18 9.0872 0.9736 0.3002 H 1 UNK 0.0287 44 H19 10.0094 -1.3930 -1.2980 H 1 UNK 0.0557 45 H20 10.0741 0.2728 -1.8067 H 1 UNK 0.0557 46 H21 -1.6267 2.9591 0.4307 H 1 UNK 0.0278 47 H22 -3.2545 3.5911 0.4936 H 1 UNK 0.0278 48 H23 -2.5303 3.1943 -1.0462 H 1 UNK 0.0278 49 H24 -5.1181 -4.0049 -1.0515 H 1 UNK 0.0670 50 H25 -3.6061 -3.1335 -1.1405 H 1 UNK 0.0670 51 H26 -5.0234 -2.5089 -1.9494 H 1 UNK 0.0670 52 H27 -8.3238 -0.0211 -0.5273 H 1 UNK 0.0670 53 H28 -7.2584 1.0655 0.3313 H 1 UNK 0.0670 54 H29 -7.2628 -0.6389 0.7159 H 1 UNK 0.0670 @BOND 1 1 18 1 2 2 20 2 3 2 23 1 4 3 17 0 5 4 21 2 6 4 24 1 7 5 19 0 8 6 7 1 9 6 8 1 10 7 9 1 11 8 10 1 12 9 11 1 13 10 12 1 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 16 22 1 22 17 20 2 23 19 21 2 24 20 21 0 25 1 25 1 26 6 26 1 27 6 27 1 28 7 28 1 29 7 29 1 30 8 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 12 38 1 39 12 39 1 40 13 40 1 41 13 41 1 42 15 42 1 43 15 43 1 44 18 44 1 45 18 45 1 46 22 46 1 47 22 47 1 48 22 48 1 49 23 49 1 50 23 50 1 51 23 51 1 52 24 52 1 53 24 53 1 54 24 54 1 @MOLECULE FDBD01665 66 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.0126 0.4799 0.9494 C.3 1 UNK -0.0482 2 C1 -5.4987 0.2571 0.6147 C.3 1 UNK -0.0508 3 C2 -3.1752 0.4399 -0.3418 C.3 1 UNK -0.0126 4 C3 -6.3208 0.3105 1.9159 C.3 1 UNK -0.0295 5 C4 -16.9011 1.8896 -0.0225 C.ar 1 UNK -0.0590 6 C5 -16.2411 0.9215 -0.7830 C.ar 1 UNK -0.0430 7 C6 -16.1871 2.9716 0.4977 C.ar 1 UNK -0.0430 8 C7 2.9248 -0.2178 0.8759 C.ar 1 UNK -0.0525 9 C8 4.2051 -0.6835 1.1851 C.ar 1 UNK -0.0195 10 C9 -1.6817 0.3995 0.0296 C.3 1 UNK -0.0336 11 C10 -7.7638 -0.1548 1.6461 C.3 1 UNK 0.0478 12 C11 -9.8041 0.4010 0.6633 C.3 1 UNK 0.0710 13 C12 -10.5510 1.4451 -0.1860 C.3 1 UNK 0.0714 14 C13 3.8828 1.4524 -0.5840 C.ar 1 UNK -0.0471 15 C14 0.5190 0.1811 -0.9097 C.3 1 UNK -0.0028 16 C15 6.3801 1.6661 -0.9009 C.3 1 UNK 0.0727 17 C16 -12.6592 2.2521 -0.7781 C.3 1 UNK 0.0755 18 C17 2.7591 0.8502 -0.0104 C.ar 1 UNK -0.0135 19 C18 5.1647 0.9927 -0.2724 C.ar 1 UNK 0.0195 20 C19 -14.1557 2.1210 -0.5091 C.ar 1 UNK 0.0147 21 C20 -14.8699 1.0353 -1.0260 C.ar 1 UNK 0.0477 22 C21 -14.8159 3.0875 0.2561 C.ar 1 UNK 0.0477 23 C22 5.3262 -0.0780 0.6118 C.ar 1 UNK 0.1222 24 C23 1.3521 1.3480 -0.3410 C.3 1 UNK 0.1197 25 Cl -14.0581 -0.1893 -1.9784 Cl 1 UNK -0.0831 26 Cl1 -13.9356 4.4484 0.9184 Cl 1 UNK -0.0831 27 N -0.8638 0.6074 -1.1741 N.4 1 UNK 0.2291 28 O 6.9065 0.8270 -1.9319 O.3 1 UNK -0.3903 29 O1 6.5991 -0.5426 0.9221 O.3 1 UNK -0.5064 30 O2 0.7450 1.8412 0.8565 O.3 1 UNK -0.3819 31 O3 -8.4516 0.8204 0.8587 O.3 1 UNK -0.3775 32 O4 -11.9566 1.3069 0.0315 O.3 1 UNK -0.3728 33 H -3.6788 -0.2900 1.6132 H 1 UNK 0.0267 34 H1 -3.8953 1.4352 1.4169 H 1 UNK 0.0267 35 H2 -5.6223 -0.6995 0.1516 H 1 UNK 0.0266 36 H3 -5.8356 1.0192 -0.0566 H 1 UNK 0.0266 37 H4 -3.3758 1.3132 -0.9265 H 1 UNK 0.0317 38 H5 -3.4296 -0.4300 -0.9105 H 1 UNK 0.0317 39 H6 -6.3354 1.3147 2.2850 H 1 UNK 0.0287 40 H7 -5.8729 -0.3360 2.6414 H 1 UNK 0.0287 41 H8 -17.9143 1.8056 0.1547 H 1 UNK 0.0618 42 H9 -16.7673 0.1207 -1.1661 H 1 UNK 0.0632 43 H10 -16.6732 3.6865 1.0614 H 1 UNK 0.0632 44 H11 2.0983 -0.6640 1.3035 H 1 UNK 0.0622 45 H12 4.3228 -1.4748 1.8370 H 1 UNK 0.0654 46 H13 -1.4478 -0.5527 0.4580 H 1 UNK 0.0814 47 H14 -1.4724 1.1743 0.7373 H 1 UNK 0.0814 48 H15 -8.2749 -0.2832 2.5773 H 1 UNK 0.0560 49 H16 -7.7405 -1.0832 1.1146 H 1 UNK 0.0560 50 H17 -9.8150 -0.5424 0.1585 H 1 UNK 0.0583 51 H18 -10.2869 0.3045 1.6133 H 1 UNK 0.0583 52 H19 -10.3316 1.2878 -1.2214 H 1 UNK 0.0583 53 H20 -10.2380 2.4289 0.0954 H 1 UNK 0.0583 54 H21 3.7649 2.2399 -1.2404 H 1 UNK 0.0626 55 H22 0.5096 -0.6211 -0.2016 H 1 UNK 0.0843 56 H23 0.9611 -0.1397 -1.8298 H 1 UNK 0.0843 57 H24 7.1280 1.8239 -0.1522 H 1 UNK 0.0608 58 H25 6.0913 2.6079 -1.3186 H 1 UNK 0.0608 59 H26 -12.3364 3.2428 -0.5349 H 1 UNK 0.0611 60 H27 -12.4596 2.0617 -1.8119 H 1 UNK 0.0611 61 H28 1.3990 2.1313 -1.0684 H 1 UNK 0.0698 62 H29 -0.8724 1.5963 -1.4239 H 1 UNK 0.2014 63 H30 -1.2468 0.0579 -1.9434 H 1 UNK 0.2014 64 H31 7.1680 -0.0264 -1.5522 H 1 UNK 0.2098 65 H32 6.7042 -1.2604 1.5151 H 1 UNK 0.2921 66 H33 0.7034 1.1298 1.5146 H 1 UNK 0.2105 @BOND 1 2 1 1 2 1 3 1 3 4 2 1 4 6 5 ar 5 7 5 ar 6 8 9 ar 7 3 10 1 8 11 4 1 9 13 12 1 10 18 8 ar 11 18 14 ar 12 14 19 ar 13 19 16 1 14 17 20 1 15 21 6 ar 16 20 21 ar 17 22 7 ar 18 20 22 ar 19 9 23 ar 20 19 23 ar 21 15 24 1 22 24 18 1 23 24 30 1 24 21 25 1 25 22 26 1 26 10 27 1 27 27 15 1 28 16 28 1 29 23 29 1 30 31 11 1 31 12 31 1 32 32 13 1 33 32 17 1 34 1 33 1 35 1 34 1 36 2 35 1 37 2 36 1 38 3 37 1 39 3 38 1 40 4 39 1 41 4 40 1 42 5 41 1 43 6 42 1 44 7 43 1 45 8 44 1 46 9 45 1 47 10 46 1 48 10 47 1 49 11 48 1 50 11 49 1 51 12 50 1 52 12 51 1 53 13 52 1 54 13 53 1 55 14 54 1 56 15 55 1 57 15 56 1 58 16 57 1 59 16 58 1 60 17 59 1 61 17 60 1 62 24 61 1 63 27 62 1 64 27 63 1 65 28 64 1 66 29 65 1 67 30 66 1 @MOLECULE FDBD01666 71 74 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.0532 -0.0175 1.8875 O.3 1 UNK -0.4914 2 O1 -5.8917 -0.3651 -0.7374 O.3 1 UNK -0.4914 3 O2 4.1325 -0.6397 2.1471 O.2 1 UNK -0.2752 4 O3 -0.8319 3.1890 -1.3486 O.3 1 UNK -0.4914 5 O4 -0.0318 4.0768 1.1609 O.3 1 UNK -0.4914 6 N 1.0146 -3.3754 0.0898 N.4 1 UNK 0.2335 7 N1 4.5049 -0.7123 -0.1468 N.am 1 UNK -0.3007 8 C -0.5719 -1.4978 0.0110 C.3 1 UNK 0.0286 9 C1 -1.0443 -1.6926 -1.4687 C.3 1 UNK -0.0156 10 C2 -1.9851 -1.0924 0.3075 C.ar 1 UNK -0.0321 11 C3 -2.3997 -1.2640 -0.9912 C.ar 1 UNK -0.0393 12 C4 -0.1587 -2.7750 0.7271 C.3 1 UNK -0.0249 13 C5 -2.8421 -0.6768 1.2991 C.ar 1 UNK -0.0124 14 C6 2.2267 -2.6574 0.4652 C.3 1 UNK -0.0307 15 C7 -3.6977 -1.0308 -1.3804 C.ar 1 UNK -0.0128 16 C8 3.3574 -2.8763 -0.5442 C.3 1 UNK 0.0033 17 C9 -4.1688 -0.4317 0.9357 C.ar 1 UNK 0.1618 18 C10 -4.5938 -0.6076 -0.3956 C.ar 1 UNK 0.1618 19 C11 4.6605 -2.1589 -0.1974 C.3 1 UNK 0.0195 20 C12 1.1204 -4.7901 0.4516 C.3 1 UNK -0.0431 21 C13 4.5296 0.0067 -1.4178 C.3 1 UNK 0.0187 22 C14 3.1283 0.4251 -1.8517 C.3 1 UNK -0.0114 23 C15 4.2307 -0.0710 1.0583 C.2 1 UNK 0.2199 24 C16 2.3667 1.4021 -0.9784 C.ar 1 UNK -0.0386 25 C17 4.0536 1.4290 0.9656 C.3 1 UNK 0.0497 26 C18 2.7626 1.8409 0.3019 C.ar 1 UNK -0.0317 27 C19 1.1447 1.8714 -1.5057 C.ar 1 UNK -0.0128 28 C20 1.9376 2.7485 0.9971 C.ar 1 UNK -0.0124 29 C21 0.3385 2.7619 -0.7992 C.ar 1 UNK 0.1618 30 C22 0.7368 3.2025 0.4542 C.ar 1 UNK 0.1618 31 C23 -4.5513 0.1385 3.2127 C.3 1 UNK 0.0790 32 C24 -6.2487 -0.5647 -2.1030 C.3 1 UNK 0.0790 33 C25 -1.1637 2.6853 -2.6414 C.3 1 UNK 0.0790 34 C26 -1.0117 3.5192 2.0348 C.3 1 UNK 0.0790 35 H 0.9046 -3.3068 -0.9219 H 1 UNK 0.2031 36 H1 0.2767 -0.8925 0.2526 H 1 UNK 0.0404 37 H2 -0.9911 -2.6984 -1.8299 H 1 UNK 0.0321 38 H3 -0.5523 -1.2208 -2.2935 H 1 UNK 0.0321 39 H4 0.0750 -2.5455 1.7457 H 1 UNK 0.0820 40 H5 -0.9689 -3.4721 0.6773 H 1 UNK 0.0820 41 H6 -2.5190 -0.5511 2.2711 H 1 UNK 0.0658 42 H7 2.5491 -3.0019 1.4256 H 1 UNK 0.0815 43 H8 1.9993 -1.6121 0.4860 H 1 UNK 0.0815 44 H9 -3.9974 -1.1629 -2.3590 H 1 UNK 0.0658 45 H10 3.0261 -2.5253 -1.4992 H 1 UNK 0.0332 46 H11 3.5744 -3.9240 -0.5372 H 1 UNK 0.0332 47 H12 4.9966 -2.5014 0.7590 H 1 UNK 0.0466 48 H13 5.3693 -2.3826 -0.9672 H 1 UNK 0.0466 49 H14 1.2365 -4.8795 1.5115 H 1 UNK 0.0777 50 H15 1.9689 -5.2209 -0.0377 H 1 UNK 0.0777 51 H16 0.2332 -5.3039 0.1454 H 1 UNK 0.0777 52 H17 4.9506 -0.6289 -2.1685 H 1 UNK 0.0468 53 H18 5.1195 0.8904 -1.2918 H 1 UNK 0.0468 54 H19 2.5387 -0.4652 -1.9194 H 1 UNK 0.0328 55 H20 3.2833 0.9557 -2.7679 H 1 UNK 0.0328 56 H21 4.8685 1.8324 0.4016 H 1 UNK 0.0407 57 H22 4.0281 1.8062 1.9666 H 1 UNK 0.0407 58 H23 0.8407 1.5473 -2.4371 H 1 UNK 0.0658 59 H24 2.2292 3.0841 1.9284 H 1 UNK 0.0658 60 H25 -5.3407 0.4652 3.8569 H 1 UNK 0.0660 61 H26 -3.7663 0.8656 3.2135 H 1 UNK 0.0660 62 H27 -4.1702 -0.7982 3.5623 H 1 UNK 0.0660 63 H28 -7.2866 -0.3415 -2.2366 H 1 UNK 0.0660 64 H29 -6.0651 -1.5833 -2.3744 H 1 UNK 0.0660 65 H30 -5.6624 0.0809 -2.7230 H 1 UNK 0.0660 66 H31 -2.1005 3.0966 -2.9548 H 1 UNK 0.0660 67 H32 -1.2383 1.6187 -2.6003 H 1 UNK 0.0660 68 H33 -0.4012 2.9628 -3.3388 H 1 UNK 0.0660 69 H34 -1.5422 4.3082 2.5256 H 1 UNK 0.0660 70 H35 -0.5292 2.9050 2.7662 H 1 UNK 0.0660 71 H36 -1.6987 2.9261 1.4682 H 1 UNK 0.0660 @BOND 1 1 17 1 2 1 31 1 3 2 18 1 4 2 32 1 5 3 23 2 6 4 29 1 7 4 33 1 8 5 30 1 9 5 34 1 10 6 12 1 11 6 14 1 12 6 20 1 13 7 19 1 14 7 21 1 15 7 23 am 16 8 9 1 17 8 10 1 18 8 12 1 19 9 11 1 20 10 11 ar 21 10 13 ar 22 11 15 ar 23 13 17 ar 24 14 16 1 25 15 18 ar 26 16 19 1 27 17 18 ar 28 21 22 1 29 22 24 1 30 23 25 1 31 24 26 ar 32 24 27 ar 33 25 26 1 34 26 28 ar 35 27 29 ar 36 28 30 ar 37 29 30 ar 38 6 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 21 53 1 57 22 54 1 58 22 55 1 59 25 56 1 60 25 57 1 61 27 58 1 62 28 59 1 63 31 60 1 64 31 61 1 65 31 62 1 66 32 63 1 67 32 64 1 68 32 65 1 69 33 66 1 70 33 67 1 71 33 68 1 72 34 69 1 73 34 70 1 74 34 71 1 @MOLECULE FDBD01667 48 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1715 -0.9826 0.6206 O.3 1 UNK -0.4738 2 N 1.1514 -0.5559 1.0389 N.4 1 UNK -0.1003 3 N1 -0.1162 -0.1628 1.2485 N.4 1 UNK -0.1266 4 N2 -4.2271 1.4049 -0.8405 N.4 1 UNK 0.2310 5 C 1.2689 -1.6934 0.2866 C.3 1 UNK 0.2446 6 C1 -0.0352 -2.0686 -0.0160 C.3 1 UNK 0.1126 7 C2 -4.2514 0.0690 1.2114 C.3 1 UNK 0.0217 8 C3 2.2310 0.2229 1.6005 C.3 1 UNK 0.1998 9 C4 -0.8352 -1.0855 0.6055 C.3 1 UNK 0.2583 10 C5 -4.6991 0.1613 -0.2438 C.3 1 UNK -0.0293 11 C6 -2.7345 0.1245 1.3339 C.3 1 UNK 0.0961 12 C7 2.6882 1.2947 0.6483 C.3 1 UNK 0.0194 13 C8 2.3872 -2.4101 -0.1448 C.3 1 UNK 0.0128 14 C9 -0.2582 -3.2194 -0.7904 C.3 1 UNK -0.0430 15 C10 2.1491 -3.5530 -0.9153 C.3 1 UNK -0.0554 16 C11 0.8497 -3.9527 -1.2333 C.3 1 UNK -0.0606 17 C12 -4.5726 1.4586 -2.2622 C.3 1 UNK -0.0433 18 C13 -4.7892 2.5598 -0.1379 C.3 1 UNK -0.0433 19 C14 2.0943 2.5487 0.6936 C.3 1 UNK -0.0525 20 C15 3.6982 1.0155 -0.2624 C.3 1 UNK -0.0525 21 C16 2.5182 3.5424 -0.1888 C.3 1 UNK -0.0613 22 C17 4.1221 2.0092 -1.1446 C.3 1 UNK -0.0613 23 C18 3.5320 3.2726 -1.1079 C.3 1 UNK -0.0617 24 H -0.4375 0.6181 1.7547 H 1 UNK 0.2403 25 H1 -3.2113 1.4345 -0.7524 H 1 UNK 0.2028 26 H2 -4.5999 -0.8545 1.6244 H 1 UNK 0.0350 27 H3 -4.6615 0.9027 1.7421 H 1 UNK 0.0350 28 H4 3.0539 -0.4266 1.8147 H 1 UNK 0.1108 29 H5 1.8769 0.6945 2.4933 H 1 UNK 0.1108 30 H6 -4.2978 -0.6668 -0.7898 H 1 UNK 0.0815 31 H7 -5.7683 0.1413 -0.2809 H 1 UNK 0.0815 32 H8 -2.3736 1.0415 0.9170 H 1 UNK 0.0699 33 H9 -2.4516 0.0738 2.3646 H 1 UNK 0.0699 34 H10 3.3454 -2.1102 0.0939 H 1 UNK 0.0684 35 H11 -1.2172 -3.5178 -1.0276 H 1 UNK 0.0627 36 H12 2.9482 -4.1108 -1.2548 H 1 UNK 0.0620 37 H13 0.7035 -4.8007 -1.8029 H 1 UNK 0.0618 38 H14 -5.6365 1.4284 -2.3721 H 1 UNK 0.0777 39 H15 -4.1380 0.6211 -2.7667 H 1 UNK 0.0777 40 H16 -4.1958 2.3656 -2.6868 H 1 UNK 0.0777 41 H17 -5.8558 2.5434 -0.2210 H 1 UNK 0.0777 42 H18 -4.4113 3.4610 -0.5737 H 1 UNK 0.0777 43 H19 -4.5112 2.5191 0.8946 H 1 UNK 0.0777 44 H20 1.3445 2.7443 1.3752 H 1 UNK 0.0622 45 H21 4.1322 0.0795 -0.2864 H 1 UNK 0.0622 46 H22 2.0817 4.4772 -0.1616 H 1 UNK 0.0618 47 H23 4.8724 1.8097 -1.8245 H 1 UNK 0.0618 48 H24 3.8456 4.0077 -1.7608 H 1 UNK 0.0618 @BOND 1 1 9 1 2 1 11 1 3 2 3 1 4 2 5 1 5 2 8 1 6 3 9 1 7 4 10 1 8 4 17 1 9 4 18 1 10 5 6 1 11 5 13 1 12 6 9 1 13 6 14 1 14 7 10 1 15 7 11 1 16 8 12 1 17 12 19 1 18 12 20 1 19 13 15 1 20 14 16 1 21 15 16 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 3 24 1 27 4 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 10 30 1 33 10 31 1 34 11 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 @MOLECULE FDBD01668 44 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6684 -0.0653 0.1074 O.3 1 UNK -0.4558 2 O1 2.0965 -2.2942 0.1680 O.2 1 UNK -0.2450 3 N -3.5615 0.7635 -0.0856 N.pl3 1 UNK -0.3438 4 N1 6.3012 0.5659 0.1994 N.4 1 UNK 0.2333 5 C -6.0051 0.7101 -0.0830 C.3 1 UNK -0.0377 6 C1 -4.7143 -0.1045 -0.0863 C.3 1 UNK 0.0091 7 C2 -7.2574 -0.1691 -0.0366 C.3 1 UNK -0.0545 8 C3 -2.2537 0.3064 -0.0369 C.ar 1 UNK 0.0272 9 C4 4.8792 0.8682 0.1340 C.3 1 UNK 0.0027 10 C5 4.0570 -0.4103 0.1558 C.3 1 UNK 0.1323 11 C6 -8.5234 0.6711 0.0321 C.3 1 UNK -0.0652 12 C7 0.4012 -0.6208 0.0649 C.ar 1 UNK 0.0591 13 C8 -1.1737 1.2084 -0.0376 C.ar 1 UNK -0.0401 14 C9 -1.9718 -1.0713 0.0160 C.ar 1 UNK -0.0401 15 C10 0.1423 0.7488 0.0128 C.ar 1 UNK -0.0460 16 C11 -0.6558 -1.5309 0.0666 C.ar 1 UNK -0.0460 17 C12 1.7733 -1.1000 0.1189 C.2 1 UNK 0.3394 18 C13 7.0927 1.7984 0.2207 C.3 1 UNK -0.0432 19 C14 6.7051 -0.2744 -0.9307 C.3 1 UNK -0.0432 20 H -3.7124 1.7357 -0.1218 H 1 UNK 0.1461 21 H1 6.4750 0.0532 1.0639 H 1 UNK 0.2029 22 H2 -6.0370 1.3049 -0.9719 H 1 UNK 0.0280 23 H3 -6.0027 1.3166 0.7985 H 1 UNK 0.0280 24 H4 -4.6879 -0.7237 0.7859 H 1 UNK 0.0461 25 H5 -4.6904 -0.7063 -0.9707 H 1 UNK 0.0461 26 H6 -7.2095 -0.7978 0.8279 H 1 UNK 0.0263 27 H7 -7.2905 -0.7553 -0.9311 H 1 UNK 0.0263 28 H8 4.6747 1.4020 -0.7705 H 1 UNK 0.0848 29 H9 4.6142 1.4624 0.9835 H 1 UNK 0.0848 30 H10 4.3076 -1.0138 -0.6915 H 1 UNK 0.0752 31 H11 4.2643 -0.9613 1.0493 H 1 UNK 0.0752 32 H12 -8.5090 1.2656 0.9216 H 1 UNK 0.0230 33 H13 -9.3782 0.0276 0.0470 H 1 UNK 0.0230 34 H14 -8.5736 1.3111 -0.8239 H 1 UNK 0.0230 35 H15 -1.3577 2.2231 -0.0759 H 1 UNK 0.0636 36 H16 -2.7488 -1.7504 0.0174 H 1 UNK 0.0636 37 H17 0.9244 1.4221 0.0115 H 1 UNK 0.0626 38 H18 -0.4642 -2.5442 0.1053 H 1 UNK 0.0626 39 H19 6.9209 2.3482 -0.6810 H 1 UNK 0.0777 40 H20 8.1316 1.5538 0.2969 H 1 UNK 0.0777 41 H21 6.8037 2.3934 1.0618 H 1 UNK 0.0777 42 H22 6.5287 0.2504 -1.8463 H 1 UNK 0.0777 43 H23 6.1354 -1.1801 -0.9232 H 1 UNK 0.0777 44 H24 7.7462 -0.5072 -0.8479 H 1 UNK 0.0777 @BOND 1 1 10 1 2 1 17 1 3 2 17 2 4 3 6 1 5 3 8 1 6 4 9 1 7 4 18 1 8 4 19 1 9 5 6 1 10 5 7 1 11 7 11 1 12 8 13 ar 13 8 14 ar 14 9 10 1 15 12 15 ar 16 12 16 ar 17 12 17 1 18 13 15 ar 19 14 16 ar 20 3 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 6 25 1 26 7 26 1 27 7 27 1 28 9 28 1 29 9 29 1 30 10 30 1 31 10 31 1 32 11 32 1 33 11 33 1 34 11 34 1 35 13 35 1 36 14 36 1 37 15 37 1 38 16 38 1 39 18 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 19 44 1 @MOLECULE FDBD01669 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.0666 1.4819 0.5333 O.3 1 UNK -0.4915 2 O1 3.0579 -0.9369 -0.4101 O.3 1 UNK -0.5033 3 C -0.9919 -0.5156 0.4023 C.ar 1 UNK -0.0400 4 C1 -2.4471 -0.3684 0.6927 C.3 1 UNK -0.0096 5 C2 -0.1282 0.5611 0.6039 C.ar 1 UNK -0.0128 6 C3 1.2330 0.4237 0.3316 C.ar 1 UNK 0.1615 7 C4 -0.4943 -1.7296 -0.0715 C.ar 1 UNK -0.0546 8 C5 1.7303 -0.7904 -0.1421 C.ar 1 UNK 0.1585 9 C6 0.8666 -1.8670 -0.3438 C.ar 1 UNK -0.0163 10 C7 -3.2408 0.1086 -0.4960 C.2 1 UNK -0.0868 11 C8 2.2644 2.3700 -0.5652 C.3 1 UNK 0.0790 12 C9 -3.9163 1.2627 -0.5351 C.2 1 UNK -0.1023 13 H 3.6447 -0.2186 -0.2773 H 1 UNK 0.2923 14 H1 -2.5662 0.3380 1.4875 H 1 UNK 0.0355 15 H2 -2.8194 -1.3358 0.9580 H 1 UNK 0.0355 16 H3 -0.4962 1.4592 0.9545 H 1 UNK 0.0658 17 H4 -1.1333 -2.5262 -0.2205 H 1 UNK 0.0622 18 H5 1.2346 -2.7651 -0.6945 H 1 UNK 0.0655 19 H6 -3.2649 -0.4936 -1.3337 H 1 UNK 0.0570 20 H7 2.9356 3.1514 -0.2757 H 1 UNK 0.0660 21 H8 1.3257 2.7948 -0.8539 H 1 UNK 0.0660 22 H9 2.6803 1.8300 -1.3900 H 1 UNK 0.0660 23 H10 -3.9143 1.8898 0.2845 H 1 UNK 0.0532 24 H11 -4.4393 1.5259 -1.3849 H 1 UNK 0.0532 @BOND 1 1 6 1 2 1 11 1 3 2 8 1 4 3 4 1 5 3 5 ar 6 3 7 ar 7 4 10 1 8 5 6 ar 9 6 8 ar 10 7 9 ar 11 8 9 ar 12 10 12 2 13 2 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBD01670 19 15 0 0 0 SMALL USER_CHARGES @ATOM 1 Al 0.0045 0.6720 -0.0313 Al 1 UNK 0.0000 2 K 1.4608 -0.6633 1.2825 K 1 UNK 0.0000 3 O -1.5124 -3.5625 -0.7273 O.3 1 UNK 0.0000 4 S -0.4031 -2.5092 0.0145 S.O2 1 UNK 0.0000 5 O1 0.4443 -1.6462 -1.1800 O.3 1 UNK 0.0000 6 O2 0.5285 -3.2762 0.8177 O.2 1 UNK 0.0000 7 O3 -1.1166 -1.5775 0.8660 O.2 1 UNK 0.0000 8 O4 4.6316 -3.6683 -0.2504 O.3 1 UNK 0.0000 9 S1 3.5167 -2.5078 0.2978 S.O2 1 UNK 0.0000 10 O5 3.2312 -1.1572 -0.6941 O.3 1 UNK 0.0000 11 O6 4.7861 -1.8129 0.2103 O.2 1 UNK 0.0000 12 O7 2.9525 -3.0395 -0.9274 O.2 1 UNK 0.0000 13 H 1.4640 0.6720 -0.0313 H 1 UNK 0.0000 14 H1 -0.7253 1.9160 -0.2550 H 1 UNK 0.0000 15 H2 -0.7253 -0.5720 0.1924 H 1 UNK 0.0000 16 H3 -1.0351 -4.1858 -1.2970 H 1 UNK 0.0000 17 H4 0.9222 -2.2683 -1.7505 H 1 UNK 0.0000 18 H5 5.3796 -3.7143 0.3655 H 1 UNK 0.0000 19 H6 3.5036 -0.3509 -0.2287 H 1 UNK 0.0000 @BOND 1 3 4 1 2 4 5 1 3 4 6 2 4 4 7 2 5 8 9 1 6 9 10 1 7 9 11 2 8 9 12 2 9 1 13 1 10 1 14 1 11 1 15 1 12 3 16 1 13 5 17 1 14 8 18 1 15 10 19 1 @MOLECULE FDBD01671 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6433 -0.9973 -0.2318 O.3 1 UNK -0.4548 2 O1 -0.3780 -2.4084 -1.7368 O.2 1 UNK -0.2450 3 O2 -5.2447 -1.5492 -0.2262 O.3 1 UNK -0.4913 4 O3 -2.7757 2.4571 0.6621 O.3 1 UNK -0.4913 5 O4 -5.1873 1.0970 0.5890 O.3 1 UNK -0.4885 6 N 4.2850 -1.6162 -0.0134 N.4 1 UNK 0.2409 7 C 3.0318 -0.9043 0.3093 C.3 1 UNK 0.0497 8 C1 2.7297 -1.1451 1.8181 C.3 1 UNK -0.0021 9 C2 1.9109 -1.5763 -0.5282 C.3 1 UNK 0.1422 10 C3 3.1015 0.6024 0.0057 C.ar 1 UNK 0.0065 11 C4 2.6378 -2.6120 2.2347 C.3 1 UNK -0.0594 12 C5 4.5572 -1.5198 -1.4420 C.3 1 UNK -0.0424 13 C6 5.3851 -1.0638 0.7669 C.3 1 UNK -0.0424 14 C7 2.7393 1.0775 -1.2547 C.ar 1 UNK -0.0529 15 C8 3.5263 1.4936 0.9911 C.ar 1 UNK -0.0529 16 C9 2.8020 2.4435 -1.5299 C.ar 1 UNK -0.0613 17 C10 3.5890 2.8597 0.7162 C.ar 1 UNK -0.0613 18 C11 3.2269 3.3345 -0.5443 C.ar 1 UNK -0.0617 19 C12 -0.4184 -1.5102 -0.9103 C.2 1 UNK 0.3396 20 C13 -1.6739 -0.8239 -0.5139 C.ar 1 UNK 0.0661 21 C14 -1.6411 0.5093 -0.1049 C.ar 1 UNK -0.0021 22 C15 -2.8867 -1.5117 -0.5530 C.ar 1 UNK -0.0021 23 C16 -4.0668 -0.8663 -0.1832 C.ar 1 UNK 0.1660 24 C17 -2.8211 1.1547 0.2650 C.ar 1 UNK 0.1660 25 C18 -4.0339 0.4669 0.2257 C.ar 1 UNK 0.2035 26 C19 -5.6328 -2.2472 0.9555 C.3 1 UNK 0.0790 27 C20 -1.4961 3.0868 0.6737 C.3 1 UNK 0.0790 28 C21 -5.9092 1.7689 -0.4404 C.3 1 UNK 0.0791 29 H 4.1860 -2.6024 0.2273 H 1 UNK 0.2038 30 H1 1.7959 -0.6761 2.0481 H 1 UNK 0.0325 31 H2 3.5575 -0.7337 2.3570 H 1 UNK 0.0325 32 H3 2.1227 -1.4437 -1.5686 H 1 UNK 0.0762 33 H4 1.8781 -2.6178 -0.2852 H 1 UNK 0.0762 34 H5 1.8214 -3.0776 1.7232 H 1 UNK 0.0232 35 H6 2.4785 -2.6735 3.2910 H 1 UNK 0.0232 36 H7 3.5491 -3.1124 1.9817 H 1 UNK 0.0232 37 H8 4.6647 -0.4911 -1.7160 H 1 UNK 0.0778 38 H9 3.7458 -1.9518 -1.9896 H 1 UNK 0.0778 39 H10 5.4609 -2.0457 -1.6692 H 1 UNK 0.0778 40 H11 5.5061 -0.0276 0.5289 H 1 UNK 0.0778 41 H12 6.2869 -1.5908 0.5347 H 1 UNK 0.0778 42 H13 5.1699 -1.1674 1.8099 H 1 UNK 0.0778 43 H14 2.4249 0.4182 -1.9838 H 1 UNK 0.0622 44 H15 3.7942 1.1422 1.9237 H 1 UNK 0.0622 45 H16 2.5341 2.7949 -2.4625 H 1 UNK 0.0618 46 H17 3.9032 3.5190 1.4453 H 1 UNK 0.0618 47 H18 3.2733 4.3452 -0.7478 H 1 UNK 0.0618 48 H19 -0.7438 1.0182 -0.0760 H 1 UNK 0.0663 49 H20 -2.9110 -2.4981 -0.8555 H 1 UNK 0.0663 50 H21 -6.5691 -2.7376 0.7888 H 1 UNK 0.0660 51 H22 -5.7328 -1.5527 1.7634 H 1 UNK 0.0660 52 H23 -4.8877 -2.9749 1.2009 H 1 UNK 0.0660 53 H24 -1.6000 4.0997 1.0025 H 1 UNK 0.0660 54 H25 -1.0827 3.0728 -0.3131 H 1 UNK 0.0660 55 H26 -0.8455 2.5603 1.3404 H 1 UNK 0.0660 56 H27 -6.7873 2.2180 -0.0254 H 1 UNK 0.0660 57 H28 -6.1913 1.0654 -1.1957 H 1 UNK 0.0660 58 H29 -5.2909 2.5276 -0.8728 H 1 UNK 0.0660 @BOND 1 1 9 1 2 1 19 1 3 2 19 2 4 3 23 1 5 3 26 1 6 4 24 1 7 4 27 1 8 5 25 1 9 5 28 1 10 6 7 1 11 6 12 1 12 6 13 1 13 7 8 1 14 7 9 1 15 7 10 1 16 8 11 1 17 10 14 ar 18 10 15 ar 19 14 16 ar 20 15 17 ar 21 16 18 ar 22 17 18 ar 23 19 20 1 24 20 21 ar 25 20 22 ar 26 21 24 ar 27 22 23 ar 28 23 25 ar 29 24 25 ar 30 6 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 11 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 12 39 1 41 13 40 1 42 13 41 1 43 13 42 1 44 14 43 1 45 15 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 21 48 1 50 22 49 1 51 26 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 27 55 1 57 28 56 1 58 28 57 1 59 28 58 1 @MOLECULE FDBD01672 73 76 0 0 0 SMALL GASTEIGER @ATOM 1 Br 3.8220 -2.1756 2.5315 Br 1 UNK -0.0497 2 O -2.1657 0.3721 0.9208 O.3 1 UNK -0.3745 3 O1 1.6332 -2.5813 -2.2574 O.3 1 UNK -0.3693 4 O2 5.5924 2.2893 -1.1443 O.3 1 UNK -0.4914 5 O3 7.4551 0.5601 -0.0198 O.3 1 UNK -0.4914 6 N 1.2312 -0.9420 0.0858 N.4 1 UNK 0.2514 7 C -6.4483 0.5642 0.9335 C.3 1 UNK -0.0325 8 C1 -7.2366 -0.5062 0.1218 C.3 1 UNK -0.0290 9 C2 -7.3904 0.6127 -0.9470 C.3 1 UNK -0.0353 10 C3 -7.4285 1.5875 0.2727 C.3 1 UNK -0.0461 11 C4 -4.9879 0.6593 0.4553 C.3 1 UNK -0.0356 12 C5 -6.1386 0.7268 -1.8240 C.3 1 UNK -0.0494 13 C6 -4.9473 1.2044 -0.9852 C.3 1 UNK -0.0496 14 C7 -6.5100 -1.7714 -0.2833 C.3 1 UNK -0.0593 15 C8 -8.5518 -0.9215 0.7681 C.3 1 UNK -0.0593 16 C9 -4.1843 1.5501 1.3981 C.3 1 UNK -0.0264 17 C10 -2.7394 1.6717 0.9512 C.3 1 UNK 0.0482 18 C11 -0.8061 0.4111 0.5086 C.3 1 UNK 0.0876 19 C12 -0.2403 -0.9953 0.4920 C.3 1 UNK -0.0056 20 C13 1.8796 -2.3299 0.1410 C.3 1 UNK -0.0056 21 C14 1.4045 -0.3573 -1.3207 C.3 1 UNK -0.0056 22 C15 1.9494 -0.0289 1.0847 C.3 1 UNK -0.0027 23 C16 1.3798 -3.2029 -0.9996 C.3 1 UNK 0.0878 24 C17 0.9324 -1.3454 -2.3759 C.3 1 UNK 0.0878 25 C18 3.4187 0.1016 0.8104 C.ar 1 UNK 0.0148 26 C19 3.8353 1.1268 -0.0346 C.ar 1 UNK -0.0070 27 C20 4.3480 -0.7669 1.3756 C.ar 1 UNK 0.0298 28 C21 5.1923 1.2842 -0.3162 C.ar 1 UNK 0.1620 29 C22 5.7049 -0.6094 1.0939 C.ar 1 UNK -0.0019 30 C23 6.1272 0.4162 0.2480 C.ar 1 UNK 0.1626 31 C24 5.6651 1.9913 -2.5371 C.3 1 UNK 0.0790 32 C25 8.2043 1.4045 0.8518 C.3 1 UNK 0.0790 33 H -6.2926 0.5397 1.9918 H 1 UNK 0.0309 34 H1 -8.1448 0.6305 -1.7055 H 1 UNK 0.0306 35 H2 -7.0206 2.5602 0.0930 H 1 UNK 0.0271 36 H3 -8.3368 1.9125 0.7356 H 1 UNK 0.0271 37 H4 -4.5475 -0.3159 0.4625 H 1 UNK 0.0304 38 H5 -6.3209 1.4285 -2.6109 H 1 UNK 0.0268 39 H6 -5.9124 -0.2340 -2.2370 H 1 UNK 0.0268 40 H7 -4.0433 0.8737 -1.4525 H 1 UNK 0.0268 41 H8 -4.9928 2.2721 -0.9317 H 1 UNK 0.0268 42 H9 -5.5780 -1.5159 -0.7426 H 1 UNK 0.0235 43 H10 -7.1108 -2.3211 -0.9774 H 1 UNK 0.0235 44 H11 -6.3278 -2.3712 0.5838 H 1 UNK 0.0235 45 H12 -9.0932 -0.0486 1.0677 H 1 UNK 0.0235 46 H13 -8.3515 -1.5289 1.6259 H 1 UNK 0.0235 47 H14 -9.1346 -1.4787 0.0647 H 1 UNK 0.0235 48 H15 -4.2099 1.1284 2.3812 H 1 UNK 0.0290 49 H16 -4.6213 2.5268 1.3912 H 1 UNK 0.0290 50 H17 -2.6991 2.1069 -0.0255 H 1 UNK 0.0560 51 H18 -2.1970 2.2959 1.6302 H 1 UNK 0.0560 52 H19 -0.2439 1.0133 1.1914 H 1 UNK 0.0613 53 H20 -0.7440 0.8312 -0.4735 H 1 UNK 0.0613 54 H21 -0.3266 -1.4269 1.4673 H 1 UNK 0.0838 55 H22 -0.7846 -1.5927 -0.2093 H 1 UNK 0.0838 56 H23 1.6344 -2.7952 1.0728 H 1 UNK 0.0838 57 H24 2.9398 -2.2180 0.0493 H 1 UNK 0.0838 58 H25 2.4386 -0.1363 -1.4842 H 1 UNK 0.0838 59 H26 0.8176 0.5341 -1.3972 H 1 UNK 0.0838 60 H27 1.8208 -0.4314 2.0677 H 1 UNK 0.0868 61 H28 1.5193 0.9465 0.9922 H 1 UNK 0.0868 62 H29 1.8830 -4.1466 -0.9663 H 1 UNK 0.0613 63 H30 0.3244 -3.3413 -0.8903 H 1 UNK 0.0613 64 H31 -0.1152 -1.5219 -2.2483 H 1 UNK 0.0613 65 H32 1.1238 -0.9326 -3.3443 H 1 UNK 0.0613 66 H33 3.1423 1.7681 -0.4512 H 1 UNK 0.0660 67 H34 6.3965 -1.2517 1.5113 H 1 UNK 0.0666 68 H35 5.9896 2.8598 -3.0712 H 1 UNK 0.0660 69 H36 4.6989 1.6962 -2.8896 H 1 UNK 0.0660 70 H37 6.3613 1.1944 -2.6955 H 1 UNK 0.0660 71 H38 9.2252 1.4306 0.5326 H 1 UNK 0.0660 72 H39 8.1523 1.0227 1.8500 H 1 UNK 0.0660 73 H40 7.7974 2.3938 0.8267 H 1 UNK 0.0660 @BOND 1 1 27 1 2 2 17 1 3 2 18 1 4 3 23 1 5 3 24 1 6 4 28 1 7 4 31 1 8 5 30 1 9 5 32 1 10 6 19 1 11 6 20 1 12 6 21 1 13 6 22 1 14 7 8 1 15 7 10 1 16 7 11 1 17 8 9 1 18 8 14 1 19 8 15 1 20 9 10 1 21 9 12 1 22 11 13 1 23 11 16 1 24 12 13 1 25 16 17 1 26 18 19 1 27 20 23 1 28 21 24 1 29 22 25 1 30 25 26 ar 31 25 27 ar 32 26 28 ar 33 27 29 ar 34 28 30 ar 35 29 30 ar 36 7 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 14 44 1 48 15 45 1 49 15 46 1 50 15 47 1 51 16 48 1 52 16 49 1 53 17 50 1 54 17 51 1 55 18 52 1 56 18 53 1 57 19 54 1 58 19 55 1 59 20 56 1 60 20 57 1 61 21 58 1 62 21 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 23 63 1 67 24 64 1 68 24 65 1 69 26 66 1 70 29 67 1 71 31 68 1 72 31 69 1 73 31 70 1 74 32 71 1 75 32 72 1 76 32 73 1 @MOLECULE FDBD01673 56 59 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.1206 0.7265 -0.5334 S.3 1 UNK -0.1705 2 O 3.1068 -0.2942 -1.9308 O.3 1 UNK -0.3805 3 O1 -0.2341 2.1310 1.2570 O.3 1 UNK -0.3915 4 O2 4.3040 1.6448 0.0856 O.2 1 UNK -0.2935 5 O3 -6.4307 -0.0017 -1.3586 O.2 1 UNK -0.2927 6 C 1.8804 0.1468 0.1542 C.3 1 UNK 0.0091 7 C1 0.9810 -1.0874 -0.0741 C.3 1 UNK -0.0292 8 C2 -0.4224 -0.9467 0.5343 C.3 1 UNK -0.0314 9 C3 -1.1303 0.2885 -0.1117 C.3 1 UNK -0.0028 10 C4 3.1888 -0.3635 -0.5104 C.3 1 UNK 0.1300 11 C5 1.1985 1.3488 -0.5309 C.3 1 UNK -0.0179 12 C6 -2.6294 0.4608 0.3685 C.3 1 UNK -0.0049 13 C7 -0.2522 1.5772 -0.0510 C.3 1 UNK 0.0597 14 C8 1.8619 -2.2537 0.3660 C.3 1 UNK -0.0463 15 C9 3.2824 -1.8444 -0.0765 C.3 1 UNK -0.0162 16 C10 -1.2425 -2.2224 0.2859 C.3 1 UNK -0.0459 17 C11 2.1424 0.4453 1.6564 C.3 1 UNK -0.0562 18 C12 -3.3624 -0.8798 0.2230 C.2 1 UNK -0.0600 19 C13 -2.6675 -2.0884 0.8009 C.3 1 UNK -0.0305 20 C14 -3.3035 1.5360 -0.5330 C.3 1 UNK -0.0366 21 C15 -2.7596 0.8925 1.8467 C.3 1 UNK -0.0555 22 C16 4.4028 0.4424 -0.1546 C.2 1 UNK 0.1746 23 C17 -4.8220 1.5269 -0.4587 C.3 1 UNK 0.0107 24 C18 -4.5724 -1.0196 -0.3438 C.2 1 UNK -0.0194 25 C19 -5.3505 0.1573 -0.7941 C.2 1 UNK 0.1561 26 C20 5.7097 -0.3231 -0.1167 C.3 1 UNK 0.0521 27 H 8.2633 -0.0094 -0.4840 H 1 UNK 0.1020 28 H1 2.3363 -0.7987 -2.2352 H 1 UNK 0.2108 29 H2 -1.1443 2.2750 1.5598 H 1 UNK 0.2098 30 H3 0.6810 -1.2421 -1.0895 H 1 UNK 0.0310 31 H4 -0.3431 -0.8033 1.5917 H 1 UNK 0.0307 32 H5 -1.2256 0.0883 -1.1585 H 1 UNK 0.0337 33 H6 1.1847 1.1761 -1.5868 H 1 UNK 0.0297 34 H7 1.7604 2.2227 -0.2752 H 1 UNK 0.0297 35 H8 -0.7123 2.2676 -0.7267 H 1 UNK 0.0596 36 H9 1.5606 -3.1599 -0.1167 H 1 UNK 0.0269 37 H10 1.7985 -2.4407 1.4176 H 1 UNK 0.0269 38 H11 3.9692 -1.9499 0.7372 H 1 UNK 0.0297 39 H12 3.6357 -2.4631 -0.8748 H 1 UNK 0.0297 40 H13 -0.7691 -3.0412 0.7864 H 1 UNK 0.0271 41 H14 -1.2853 -2.3893 -0.7701 H 1 UNK 0.0271 42 H15 2.6150 -0.4003 2.1109 H 1 UNK 0.0236 43 H16 1.2127 0.6415 2.1485 H 1 UNK 0.0236 44 H17 2.7799 1.3002 1.7443 H 1 UNK 0.0236 45 H18 -2.6432 -1.9969 1.8667 H 1 UNK 0.0310 46 H19 -3.2121 -2.9594 0.5013 H 1 UNK 0.0310 47 H20 -3.0133 1.3574 -1.5473 H 1 UNK 0.0278 48 H21 -2.9776 2.4917 -0.1790 H 1 UNK 0.0278 49 H22 -2.2986 0.1588 2.4745 H 1 UNK 0.0238 50 H23 -3.7948 0.9812 2.1025 H 1 UNK 0.0238 51 H24 -2.2755 1.8364 1.9866 H 1 UNK 0.0238 52 H25 -5.2143 2.2376 -1.1557 H 1 UNK 0.0345 53 H26 -5.1246 1.7844 0.5348 H 1 UNK 0.0345 54 H27 -4.9672 -1.9650 -0.4678 H 1 UNK 0.0652 55 H28 5.8510 -0.7170 0.8681 H 1 UNK 0.0452 56 H29 5.6549 -1.1072 -0.8427 H 1 UNK 0.0452 @BOND 1 1 26 1 2 2 10 1 3 3 13 1 4 4 22 2 5 5 25 2 6 6 7 1 7 6 10 1 8 6 11 1 9 6 17 1 10 7 8 1 11 7 14 1 12 8 9 1 13 8 16 1 14 9 12 1 15 9 13 1 16 10 15 1 17 10 22 1 18 11 13 1 19 12 18 1 20 12 20 1 21 12 21 1 22 14 15 1 23 16 19 1 24 18 19 1 25 18 24 2 26 20 23 1 27 22 26 1 28 23 25 1 29 24 25 1 30 1 27 1 31 2 28 1 32 3 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 11 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 26 55 1 59 26 56 1 @MOLECULE FDBD01674 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5971 -2.7666 1.2649 O.3 1 UNK -0.3806 2 O1 0.2530 1.4408 -0.3789 O.2 1 UNK -0.2065 3 O2 -4.3562 1.9341 0.3462 O.2 1 UNK -0.1526 4 O3 3.3963 3.3065 0.4322 O.3 1 UNK -0.3898 5 N -0.2998 -1.4974 -0.4812 N.4 1 UNK -0.1645 6 N1 3.8479 -0.2796 -0.2993 N.4 1 UNK 0.2367 7 N2 -3.5111 -0.2180 0.0836 N.am 1 UNK -0.0525 8 N3 -2.0524 1.7130 -0.0150 N.am 1 UNK -0.0331 9 N4 -2.3398 -2.3600 -0.2275 N.4 1 UNK -0.2495 10 C 1.9137 -1.5298 0.6217 C.3 1 UNK 0.1539 11 C1 1.1274 -1.4587 -0.6933 C.3 1 UNK 0.1837 12 C2 3.4298 -1.4863 0.4016 C.3 1 UNK 0.0007 13 C3 -1.1407 -0.4392 -0.2885 C.3 1 UNK 0.4139 14 C4 -2.3817 -0.9946 -0.1358 C.3 1 UNK 0.3717 15 C5 -1.0681 -2.6321 -0.4363 C.3 1 UNK 0.2510 16 C6 3.4641 0.9156 0.4548 C.3 1 UNK -0.0083 17 C7 -0.8689 0.9610 -0.2411 C.2 1 UNK 0.4954 18 C8 -3.3862 1.1922 0.1531 C.2 1 UNK 0.6675 19 C9 5.2940 -0.2905 -0.5296 C.3 1 UNK -0.0429 20 C10 3.8003 2.1750 -0.3277 C.3 1 UNK 0.0841 21 C11 -4.8160 -0.8481 0.2417 C.3 1 UNK 0.1458 22 C12 -1.9027 3.1629 0.0546 C.3 1 UNK 0.1475 23 H 0.6401 -2.8172 1.4151 H 1 UNK 0.2103 24 H1 3.6062 4.1168 -0.0579 H 1 UNK 0.2096 25 H2 3.3755 -0.2585 -1.2031 H 1 UNK 0.2032 26 H3 -3.0894 -2.9940 -0.1541 H 1 UNK 0.1767 27 H4 1.6398 -0.6813 1.2132 H 1 UNK 0.0712 28 H5 1.3762 -0.5464 -1.1940 H 1 UNK 0.1060 29 H6 1.3942 -2.3123 -1.2807 H 1 UNK 0.1060 30 H7 3.9176 -1.5189 1.3534 H 1 UNK 0.0842 31 H8 3.6992 -2.3277 -0.2020 H 1 UNK 0.0842 32 H9 -0.6941 -3.5869 -0.5524 H 1 UNK 0.1600 33 H10 3.9923 0.9286 1.3853 H 1 UNK 0.0837 34 H11 2.4085 0.8893 0.6277 H 1 UNK 0.0837 35 H12 5.8047 -0.3127 0.4104 H 1 UNK 0.0778 36 H13 5.5761 0.5901 -1.0681 H 1 UNK 0.0778 37 H14 5.5579 -1.1569 -1.0994 H 1 UNK 0.0778 38 H15 4.8547 2.2181 -0.5045 H 1 UNK 0.0610 39 H16 3.2896 2.1667 -1.2679 H 1 UNK 0.0610 40 H17 -4.7117 -1.9098 0.1593 H 1 UNK 0.0990 41 H18 -5.4776 -0.4945 -0.5212 H 1 UNK 0.0990 42 H19 -5.2165 -0.6026 1.2031 H 1 UNK 0.0990 43 H20 -0.8739 3.4223 -0.0841 H 1 UNK 0.0991 44 H21 -2.2321 3.5099 1.0116 H 1 UNK 0.0991 45 H22 -2.4923 3.6196 -0.7127 H 1 UNK 0.0991 @BOND 1 1 10 1 2 2 17 2 3 3 18 2 4 4 20 1 5 5 11 1 6 5 13 1 7 5 15 1 8 6 12 1 9 6 16 1 10 6 19 1 11 7 14 1 12 7 18 am 13 7 21 1 14 8 17 am 15 8 18 am 16 8 22 1 17 9 14 1 18 9 15 1 19 10 11 1 20 10 12 1 21 13 14 1 22 13 17 1 23 16 20 1 24 1 23 1 25 4 24 1 26 6 25 1 27 9 26 1 28 10 27 1 29 11 28 1 30 11 29 1 31 12 30 1 32 12 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 19 35 1 37 19 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 @MOLECULE FDBD01675 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.6352 2.9082 1.5249 C.3 1 UNK -0.0312 2 C1 0.7004 3.5730 -1.5439 C.3 1 UNK -0.0426 3 C2 -0.4975 3.6740 0.5391 C.3 1 UNK -0.0426 4 C3 7.7255 1.3594 -0.9656 C.ar 1 UNK -0.0395 5 C4 7.7921 -0.0261 -1.1111 C.ar 1 UNK -0.0182 6 C5 2.1024 1.5211 1.8591 C.3 1 UNK -0.0314 7 C6 3.3518 0.7911 1.3098 C.3 1 UNK 0.0200 8 C7 0.7592 1.0304 1.2827 C.3 1 UNK 0.0487 9 C8 6.5438 1.9634 -0.5320 C.ar 1 UNK 0.0476 10 C9 6.6592 -0.8011 -0.8598 C.ar 1 UNK 0.1235 11 C10 3.0883 -0.4749 0.5324 C.2 1 UNK -0.0079 12 C11 5.4786 -0.1984 -0.4082 C.ar 1 UNK 0.0112 13 C12 -1.3258 -0.1533 -0.2560 C.2 1 UNK 0.0700 14 C13 5.4458 1.1787 -0.1500 C.ar 1 UNK 0.0122 15 C14 0.5140 1.5325 -0.1623 C.3 1 UNK 0.0490 16 C15 4.2313 -1.0320 -0.2141 C.2 1 UNK -0.1226 17 C16 -0.8116 1.0158 -0.6701 C.2 1 UNK 0.2146 18 C17 1.8863 -1.0706 0.5328 C.2 1 UNK 0.1933 19 C18 -0.5842 -0.9699 0.7325 C.2 1 UNK -0.1082 20 C19 -2.6266 -0.6445 -0.7692 C.2 1 UNK 0.2147 21 C20 4.2150 1.8115 0.5218 C.3 1 UNK 0.0969 22 C21 0.7279 -0.5089 1.3132 C.3 1 UNK 0.1434 23 Cl 6.4836 3.7147 -0.5042 Cl 1 UNK -0.0831 24 N -3.1105 -1.7492 -0.3703 N.2 1 UNK -0.2667 25 N1 0.5968 3.0096 -0.1873 N.4 1 UNK 0.2390 26 O 6.7184 -2.1757 -1.0605 O.3 1 UNK -0.5062 27 O1 4.1779 -2.1615 -0.6735 O.3 1 UNK -0.8283 28 O2 -1.4474 1.7353 -1.5204 O.2 1 UNK -0.2859 29 O3 1.6967 -2.1364 -0.1411 O.2 1 UNK -0.2890 30 O4 -1.0337 -2.0411 1.1067 O.3 1 UNK -0.8294 31 O5 -3.2859 0.0083 -1.6061 O.2 1 UNK -0.4923 32 O6 3.4440 2.4239 -0.5142 O.3 1 UNK -0.3836 33 O7 0.8393 -0.9595 2.6678 O.3 1 UNK -0.3771 34 H 5.2147 2.4700 2.3104 H 1 UNK 0.0261 35 H1 3.7615 3.3663 1.9392 H 1 UNK 0.0261 36 H2 5.2205 3.6481 1.0200 H 1 UNK 0.0261 37 H3 1.4961 3.0894 -2.0711 H 1 UNK 0.0778 38 H4 0.9007 4.6221 -1.4801 H 1 UNK 0.0778 39 H5 -0.2203 3.4168 -2.0662 H 1 UNK 0.0778 40 H6 -0.5720 3.2640 1.5246 H 1 UNK 0.0778 41 H7 -1.4185 3.5178 0.0173 H 1 UNK 0.0778 42 H8 -0.2975 4.7232 0.6035 H 1 UNK 0.0778 43 H9 8.5518 1.9396 -1.1790 H 1 UNK 0.0633 44 H10 8.6741 -0.4755 -1.4029 H 1 UNK 0.0655 45 H11 2.2001 2.5626 1.6342 H 1 UNK 0.0278 46 H12 2.0718 1.3160 2.9088 H 1 UNK 0.0278 47 H13 3.8914 0.4230 2.1573 H 1 UNK 0.0381 48 H14 -0.0229 1.4338 1.8914 H 1 UNK 0.0396 49 H15 1.2679 1.1550 -0.8211 H 1 UNK 0.0940 50 H16 -2.6203 -2.2920 0.2887 H 1 UNK 0.1899 51 H17 1.4688 3.2061 0.3041 H 1 UNK 0.2035 52 H18 7.5122 -2.5713 -1.3629 H 1 UNK 0.2922 53 H19 -2.9601 0.8277 -1.9231 H 1 UNK 0.2937 54 H20 2.6550 2.8364 -0.1292 H 1 UNK 0.2106 55 H21 1.6844 -0.6616 3.0392 H 1 UNK 0.2112 @BOND 1 5 4 ar 2 7 6 1 3 6 8 1 4 9 4 ar 5 10 5 ar 6 7 11 1 7 12 10 ar 8 14 9 ar 9 12 14 ar 10 8 15 1 11 15 25 1 12 11 16 2 13 16 12 1 14 17 13 0 15 15 17 1 16 11 18 0 17 13 19 2 18 13 20 1 19 21 1 1 20 21 7 1 21 21 14 1 22 21 32 1 23 8 22 1 24 22 18 1 25 22 19 1 26 22 33 1 27 9 23 1 28 20 24 2 29 25 2 1 30 25 3 1 31 10 26 1 32 16 27 0 33 17 28 2 34 18 29 2 35 19 30 0 36 20 31 1 37 1 34 1 38 1 35 1 39 1 36 1 40 2 37 1 41 2 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 3 42 1 46 4 43 1 47 5 44 1 48 6 45 1 49 6 46 1 50 7 47 1 51 8 48 1 52 15 49 1 53 24 50 1 54 25 51 1 55 26 52 1 56 31 53 1 57 32 54 1 58 33 55 1 @MOLECULE FDBD01676 212 226 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.2179 21.2031 0.9322 O.3 1 UNK -0.4640 2 O1 -0.1103 6.4373 -0.8370 O.3 1 UNK -0.4640 3 O2 -3.4187 19.5723 0.2498 O.3 1 UNK -0.3868 4 O3 -3.6313 4.5442 -0.2052 O.3 1 UNK -0.3868 5 O4 1.6807 5.2322 -1.4349 O.2 1 UNK -0.2505 6 O5 1.9142 19.8659 1.5255 O.2 1 UNK -0.2505 7 O6 -1.9311 -1.4546 0.6782 O.3 1 UNK -0.4526 8 O7 -2.1391 13.4845 -0.7275 O.3 1 UNK -0.4526 9 O8 -4.1797 -0.4616 0.5524 O.3 1 UNK -0.4526 10 O9 -4.3130 14.6307 -0.5917 O.3 1 UNK -0.4526 11 O10 3.2885 13.6623 0.9457 O.3 1 UNK -0.4913 12 O11 4.7785 3.0032 1.5913 O.3 1 UNK -0.4913 13 O12 4.9233 17.5464 -1.4198 O.3 1 UNK -0.4913 14 O13 3.4973 -0.8348 -1.0501 O.3 1 UNK -0.4913 15 O14 16.3406 13.1794 1.1292 O.3 1 UNK -0.3868 16 O15 16.2396 -3.1474 1.7203 O.3 1 UNK -0.3868 17 O16 5.3545 0.4942 0.5704 O.3 1 UNK -0.4885 18 O17 5.2747 14.9132 -0.5186 O.3 1 UNK -0.4885 19 O18 14.7511 14.2581 -2.3042 O.3 1 UNK -0.3946 20 O19 14.6184 -5.1407 -0.7050 O.3 1 UNK -0.3946 21 O20 13.4642 17.2548 0.4630 O.co2 1 UNK -0.5495 22 O21 13.2342 -0.5529 -0.7841 O.co2 1 UNK -0.5495 23 O22 21.4436 16.7692 0.6651 O.3 1 UNK -0.4526 24 O23 21.5983 -0.5463 -0.1985 O.3 1 UNK -0.4526 25 O24 21.6454 -2.8021 0.7871 O.3 1 UNK -0.4526 26 O25 21.4281 14.3601 0.1584 O.3 1 UNK -0.4526 27 O26 14.3856 -1.0923 -2.6088 O.co2 1 UNK -0.5495 28 O27 13.9646 17.8104 -1.6315 O.co2 1 UNK -0.5495 29 O28 15.0067 21.6438 1.5778 O.3 1 UNK -0.4913 30 O29 14.4129 2.8720 1.8391 O.3 1 UNK -0.4913 31 O30 18.5124 20.9873 -1.7048 O.3 1 UNK -0.4913 32 O31 18.1449 4.1069 -1.0007 O.3 1 UNK -0.4913 33 O32 16.1281 4.8333 0.7966 O.3 1 UNK -0.4885 34 O33 16.8276 22.6996 -0.2764 O.3 1 UNK -0.4885 35 C -1.0676 19.6460 -0.3518 C.3 1 UNK 0.0372 36 C1 -1.2943 4.7732 0.4104 C.3 1 UNK 0.0372 37 C2 0.3329 19.0614 -0.0900 C.3 1 UNK 0.0757 38 C3 0.1450 4.2912 0.1502 C.3 1 UNK 0.0757 39 C4 0.2613 2.8876 -0.4917 C.3 1 UNK 0.0233 40 C5 0.3475 17.6414 0.5255 C.3 1 UNK 0.0233 41 C6 -2.3183 4.0545 -0.4895 C.3 1 UNK 0.0872 42 C7 -2.1448 18.9869 0.5315 C.3 1 UNK 0.0872 43 C8 -0.9089 16.8365 0.1782 C.ar 1 UNK -0.0299 44 C9 -0.9366 1.9904 -0.1653 C.ar 1 UNK -0.0299 45 C10 -1.2323 6.2654 0.0404 C.3 1 UNK 0.0987 46 C11 -0.9045 21.1243 0.0422 C.3 1 UNK 0.0987 47 C12 -2.1468 17.4941 0.2204 C.ar 1 UNK -0.0113 48 C13 -2.2173 2.5602 -0.2027 C.ar 1 UNK -0.0113 49 C14 0.6609 5.3513 -0.7770 C.2 1 UNK 0.3116 50 C15 0.9120 20.0670 0.8603 C.2 1 UNK 0.3116 51 C16 1.6308 2.2591 -0.2208 C.ar 1 UNK -0.0320 52 C17 1.6743 16.9265 0.2549 C.ar 1 UNK -0.0320 53 C18 -0.8276 15.4815 -0.1656 C.ar 1 UNK -0.0120 54 C19 -0.7612 0.6386 0.1551 C.ar 1 UNK -0.0120 55 C20 -3.3475 16.8146 -0.0197 C.ar 1 UNK -0.0102 56 C21 -3.3682 1.7940 0.0208 C.ar 1 UNK -0.0102 57 C22 -2.0304 14.8181 -0.4037 C.ar 1 UNK 0.1665 58 C23 -1.9153 -0.1114 0.3771 C.ar 1 UNK 0.1665 59 C24 -3.2450 15.4593 -0.3301 C.ar 1 UNK 0.1666 60 C25 -3.1717 0.4442 0.3090 C.ar 1 UNK 0.1666 61 C26 2.6773 17.5439 -0.4964 C.ar 1 UNK -0.0123 62 C27 1.9525 1.0194 -0.7778 C.ar 1 UNK -0.0123 63 C28 1.8953 15.6450 0.7640 C.ar 1 UNK -0.0123 64 C29 2.5717 2.9134 0.5780 C.ar 1 UNK -0.0123 65 C30 15.1988 14.9814 -0.0215 C.3 1 UNK 0.0211 66 C31 15.6841 -2.9528 -0.6507 C.3 1 UNK 0.0211 67 C32 15.4916 16.4282 -0.4658 C.3 1 UNK 0.0169 68 C33 15.4106 -1.4449 -0.4944 C.3 1 UNK 0.0169 69 C34 16.6737 -0.6269 -0.8421 C.3 1 UNK 0.0182 70 C35 16.4658 17.0487 0.5541 C.3 1 UNK 0.0182 71 C36 3.8221 2.3372 0.8222 C.ar 1 UNK 0.1654 72 C37 3.0859 14.9655 0.4874 C.ar 1 UNK 0.1654 73 C38 3.1864 0.4166 -0.5137 C.ar 1 UNK 0.1654 74 C39 3.8966 16.8997 -0.7282 C.ar 1 UNK 0.1654 75 C40 16.7388 -3.3595 0.3957 C.3 1 UNK 0.0861 76 C41 16.4798 14.1229 0.0639 C.3 1 UNK 0.0861 77 C42 17.9842 -1.2635 -0.3652 C.ar 1 UNK -0.0300 78 C43 17.7906 16.2880 0.4951 C.ar 1 UNK -0.0300 79 C44 18.0155 -2.5476 0.2058 C.ar 1 UNK -0.0113 80 C45 17.7832 14.9072 0.2338 C.ar 1 UNK -0.0113 81 C46 -3.5926 13.3830 -0.8347 C.3 1 UNK 0.2332 82 C47 -3.3742 -1.6596 0.7780 C.3 1 UNK 0.2332 83 C48 4.0871 15.5954 -0.2572 C.ar 1 UNK 0.2035 84 C49 4.1196 1.0783 0.2925 C.ar 1 UNK 0.2035 85 C50 14.2009 14.3079 -0.9841 C.3 1 UNK 0.0503 86 C51 14.3918 -3.7591 -0.4142 C.3 1 UNK 0.0503 87 C52 16.5342 0.8245 -0.3813 C.ar 1 UNK -0.0322 88 C53 16.5894 18.5554 0.3256 C.ar 1 UNK -0.0322 89 C54 14.2629 -1.0006 -1.3578 C.2 1 UNK 0.0461 90 C55 14.2167 17.2213 -0.5474 C.2 1 UNK 0.0461 91 C56 18.9957 16.9746 0.6949 C.ar 1 UNK -0.0120 92 C57 19.1654 -0.5280 -0.5253 C.ar 1 UNK -0.0120 93 C58 18.9793 14.1882 0.1133 C.ar 1 UNK -0.0102 94 C59 19.2182 -3.1343 0.6187 C.ar 1 UNK -0.0102 95 C60 20.1754 16.2458 0.5498 C.ar 1 UNK 0.1665 96 C61 20.3541 -1.1261 -0.1092 C.ar 1 UNK 0.1665 97 C62 20.1672 14.9005 0.2675 C.ar 1 UNK 0.1666 98 C63 20.3797 -2.3852 0.4421 C.ar 1 UNK 0.1666 99 C64 17.3924 1.7998 -0.8936 C.ar 1 UNK -0.0123 100 C65 17.4933 19.0787 -0.6018 C.ar 1 UNK -0.0123 101 C66 15.5546 1.1944 0.5432 C.ar 1 UNK -0.0123 102 C67 15.7762 19.4220 1.0586 C.ar 1 UNK -0.0123 103 C68 2.1470 13.0454 1.5545 C.3 1 UNK 0.0790 104 C69 4.4172 4.3308 1.9931 C.3 1 UNK 0.0790 105 C70 4.6586 18.9127 -1.7628 C.3 1 UNK 0.0790 106 C71 2.4160 -1.5011 -1.7142 C.3 1 UNK 0.0790 107 C72 15.4167 2.5278 0.9351 C.ar 1 UNK 0.1654 108 C73 15.8504 20.8017 0.8552 C.ar 1 UNK 0.1654 109 C74 17.2773 3.1355 -0.4953 C.ar 1 UNK 0.1654 110 C75 17.5939 20.4603 -0.7944 C.ar 1 UNK 0.1654 111 C76 22.2232 15.5622 0.3983 C.3 1 UNK 0.2332 112 C77 22.4039 -1.6252 0.3690 C.3 1 UNK 0.2332 113 C78 16.7612 21.3225 -0.0715 C.ar 1 UNK 0.2035 114 C79 16.2779 3.5010 0.4142 C.ar 1 UNK 0.2035 115 C80 5.6167 14.9007 -1.9091 C.3 1 UNK 0.0791 116 C81 5.2319 -0.8105 1.1477 C.3 1 UNK 0.0791 117 C82 14.8949 3.6257 2.9573 C.3 1 UNK 0.0790 118 C83 15.7068 22.6891 2.2615 C.3 1 UNK 0.0790 119 C84 19.2391 3.6005 -1.7759 C.3 1 UNK 0.0790 120 C85 19.4562 20.0441 -2.2292 C.3 1 UNK 0.0790 121 C86 18.1404 23.2244 -0.0498 C.3 1 UNK 0.0791 122 C87 17.3287 5.3881 1.3453 C.3 1 UNK 0.0791 123 H -3.3917 20.5199 0.4554 H 1 UNK 0.2102 124 H1 -3.6701 5.4946 -0.3951 H 1 UNK 0.2102 125 H2 15.5136 12.6850 1.0173 H 1 UNK 0.2102 126 H3 15.4271 -3.6621 1.8459 H 1 UNK 0.2102 127 H4 14.1172 13.8332 -2.9029 H 1 UNK 0.2094 128 H5 13.8013 -5.6412 -0.5539 H 1 UNK 0.2094 129 H6 -1.3872 19.4909 -1.3611 H 1 UNK 0.0370 130 H7 -1.6082 4.5806 1.4150 H 1 UNK 0.0370 131 H8 0.8764 18.9212 -1.0010 H 1 UNK 0.0427 132 H9 0.6899 4.1718 1.0633 H 1 UNK 0.0427 133 H10 0.2120 3.0056 -1.5540 H 1 UNK 0.0405 134 H11 0.2984 17.7408 1.5897 H 1 UNK 0.0405 135 H12 -2.1183 4.2369 -1.5247 H 1 UNK 0.0648 136 H13 -1.9388 19.1383 1.5705 H 1 UNK 0.0648 137 H14 -2.1341 6.5581 -0.4556 H 1 UNK 0.0701 138 H15 -1.1263 6.8705 0.9165 H 1 UNK 0.0701 139 H16 -0.7242 21.7185 -0.8292 H 1 UNK 0.0701 140 H17 -1.7913 21.4923 0.5146 H 1 UNK 0.0701 141 H18 0.0804 14.9966 -0.2393 H 1 UNK 0.0658 142 H19 0.1784 0.2172 0.2237 H 1 UNK 0.0658 143 H20 -4.2609 17.2923 0.0305 H 1 UNK 0.0659 144 H21 -4.3127 2.2072 -0.0255 H 1 UNK 0.0659 145 H22 2.5165 18.4864 -0.8849 H 1 UNK 0.0658 146 H23 1.2724 0.5432 -1.3908 H 1 UNK 0.0658 147 H24 1.1739 15.1956 1.3493 H 1 UNK 0.0658 148 H25 2.3418 3.8305 0.9917 H 1 UNK 0.0658 149 H26 14.7737 15.0434 0.9585 H 1 UNK 0.0358 150 H27 16.0351 -3.1560 -1.6408 H 1 UNK 0.0358 151 H28 15.9329 16.4373 -1.4405 H 1 UNK 0.0374 152 H29 15.1474 -1.2705 0.5280 H 1 UNK 0.0374 153 H30 16.7428 -0.6323 -1.9099 H 1 UNK 0.0404 154 H31 16.0954 16.9486 1.5529 H 1 UNK 0.0404 155 H32 16.9547 -4.3989 0.2619 H 1 UNK 0.0647 156 H33 16.5691 13.6384 -0.8860 H 1 UNK 0.0647 157 H34 -3.9294 12.6598 -0.1216 H 1 UNK 0.1166 158 H35 -3.8016 13.1065 -1.8470 H 1 UNK 0.1166 159 H36 -3.5913 -2.0269 1.7593 H 1 UNK 0.1166 160 H37 -3.6352 -2.3488 0.0023 H 1 UNK 0.1166 161 H38 13.9996 13.3127 -0.6464 H 1 UNK 0.0561 162 H39 13.2940 14.8754 -1.0030 H 1 UNK 0.0561 163 H40 14.0919 -3.6565 0.6078 H 1 UNK 0.0561 164 H41 13.6220 -3.3861 -1.0570 H 1 UNK 0.0561 165 H42 19.0094 17.9772 0.9391 H 1 UNK 0.0658 166 H43 19.1562 0.4191 -0.9350 H 1 UNK 0.0658 167 H44 18.9808 13.1747 -0.0813 H 1 UNK 0.0659 168 H45 19.2431 -4.0784 1.0348 H 1 UNK 0.0659 169 H46 18.1203 1.5317 -1.5743 H 1 UNK 0.0658 170 H47 18.0918 18.4407 -1.1493 H 1 UNK 0.0658 171 H48 14.9279 0.4768 0.9398 H 1 UNK 0.0658 172 H49 15.1165 19.0408 1.7547 H 1 UNK 0.0658 173 H50 2.4026 12.0556 1.8704 H 1 UNK 0.0660 174 H51 1.3467 12.9981 0.8458 H 1 UNK 0.0660 175 H52 1.8395 13.6219 2.4018 H 1 UNK 0.0660 176 H53 5.2089 4.7555 2.5742 H 1 UNK 0.0660 177 H54 3.5234 4.2949 2.5803 H 1 UNK 0.0660 178 H55 4.2495 4.9331 1.1247 H 1 UNK 0.0660 179 H56 5.4989 19.3181 -2.2867 H 1 UNK 0.0660 180 H57 4.4881 19.4779 -0.8704 H 1 UNK 0.0660 181 H58 3.7912 18.9620 -2.3874 H 1 UNK 0.0660 182 H59 2.7542 -2.4452 -2.0874 H 1 UNK 0.0660 183 H60 2.0719 -0.8982 -2.5285 H 1 UNK 0.0660 184 H61 1.6147 -1.6573 -1.0225 H 1 UNK 0.0660 185 H62 22.8549 15.3805 1.2426 H 1 UNK 0.1166 186 H63 22.7676 15.7484 -0.5038 H 1 UNK 0.1166 187 H64 22.9199 -1.2409 1.2239 H 1 UNK 0.1166 188 H65 23.0612 -1.9517 -0.4097 H 1 UNK 0.1166 189 H66 6.5329 14.3654 -2.0462 H 1 UNK 0.0660 190 H67 5.7355 15.9058 -2.2562 H 1 UNK 0.0660 191 H68 4.8372 14.4216 -2.4638 H 1 UNK 0.0660 192 H69 6.2064 -1.2088 1.3392 H 1 UNK 0.0660 193 H70 4.7109 -1.4532 0.4692 H 1 UNK 0.0660 194 H71 4.6868 -0.7444 2.0661 H 1 UNK 0.0660 195 H72 14.0791 3.8568 3.6099 H 1 UNK 0.0660 196 H73 15.3417 4.5336 2.6095 H 1 UNK 0.0660 197 H74 15.6240 3.0498 3.4880 H 1 UNK 0.0660 198 H75 15.0067 23.2977 2.7948 H 1 UNK 0.0660 199 H76 16.2329 23.2906 1.5500 H 1 UNK 0.0660 200 H77 16.4039 22.2601 2.9506 H 1 UNK 0.0660 201 H78 19.8425 4.4159 -2.1163 H 1 UNK 0.0660 202 H79 18.8597 3.0614 -2.6187 H 1 UNK 0.0660 203 H80 19.8318 2.9462 -1.1714 H 1 UNK 0.0660 204 H81 20.1131 20.5396 -2.9132 H 1 UNK 0.0660 205 H82 18.9333 19.2625 -2.7397 H 1 UNK 0.0660 206 H83 20.0266 19.6262 -1.4261 H 1 UNK 0.0660 207 H84 18.1365 24.2808 -0.2200 H 1 UNK 0.0660 208 H85 18.8317 22.7577 -0.7201 H 1 UNK 0.0660 209 H86 18.4341 23.0269 0.9600 H 1 UNK 0.0660 210 H87 17.1571 6.4078 1.6204 H 1 UNK 0.0660 211 H88 18.1091 5.3423 0.6147 H 1 UNK 0.0660 212 H89 17.6170 4.8288 2.2108 H 1 UNK 0.0660 @BOND 1 1 46 1 2 50 1 1 3 2 45 1 4 49 2 1 5 42 3 1 6 41 4 1 7 49 5 2 8 50 6 2 9 58 7 1 10 7 82 1 11 57 8 1 12 8 81 1 13 60 9 1 14 9 82 1 15 59 10 1 16 10 81 1 17 72 11 1 18 11 103 1 19 71 12 1 20 12 104 1 21 74 13 1 22 13 105 1 23 73 14 1 24 14 106 1 25 76 15 1 26 75 16 1 27 84 17 1 28 17 116 1 29 83 18 1 30 18 115 1 31 85 19 1 32 86 20 1 33 90 21 ar 34 89 22 ar 35 95 23 1 36 23 111 1 37 96 24 1 38 24 112 1 39 98 25 1 40 25 112 1 41 97 26 1 42 26 111 1 43 89 27 ar 44 90 28 ar 45 108 29 1 46 29 118 1 47 107 30 1 48 30 117 1 49 110 31 1 50 31 120 1 51 109 32 1 52 32 119 1 53 114 33 1 54 33 122 1 55 113 34 1 56 34 121 1 57 37 35 1 58 35 42 1 59 35 46 1 60 38 36 1 61 36 41 1 62 36 45 1 63 40 37 1 64 37 50 1 65 39 38 1 66 38 49 1 67 39 44 1 68 51 39 1 69 40 43 1 70 52 40 1 71 48 41 1 72 47 42 1 73 43 47 ar 74 43 53 ar 75 44 48 ar 76 44 54 ar 77 47 55 ar 78 48 56 ar 79 51 62 ar 80 64 51 ar 81 52 61 ar 82 63 52 ar 83 53 57 ar 84 54 58 ar 85 55 59 ar 86 56 60 ar 87 57 59 ar 88 58 60 ar 89 61 74 ar 90 62 73 ar 91 72 63 ar 92 71 64 ar 93 67 65 1 94 65 76 1 95 65 85 1 96 68 66 1 97 66 75 1 98 66 86 1 99 70 67 1 100 67 90 1 101 69 68 1 102 68 89 1 103 69 77 1 104 87 69 1 105 70 78 1 106 88 70 1 107 71 84 ar 108 72 83 ar 109 73 84 ar 110 74 83 ar 111 79 75 1 112 80 76 1 113 77 79 ar 114 77 92 ar 115 78 80 ar 116 78 91 ar 117 79 94 ar 118 80 93 ar 119 87 99 ar 120 101 87 ar 121 88 100 ar 122 102 88 ar 123 91 95 ar 124 92 96 ar 125 93 97 ar 126 94 98 ar 127 95 97 ar 128 96 98 ar 129 99 109 ar 130 100 110 ar 131 107 101 ar 132 108 102 ar 133 107 114 ar 134 108 113 ar 135 109 114 ar 136 110 113 ar 137 3 123 1 138 4 124 1 139 15 125 1 140 16 126 1 141 19 127 1 142 20 128 1 143 35 129 1 144 36 130 1 145 37 131 1 146 38 132 1 147 39 133 1 148 40 134 1 149 41 135 1 150 42 136 1 151 45 137 1 152 45 138 1 153 46 139 1 154 46 140 1 155 53 141 1 156 54 142 1 157 55 143 1 158 56 144 1 159 61 145 1 160 62 146 1 161 63 147 1 162 64 148 1 163 65 149 1 164 66 150 1 165 67 151 1 166 68 152 1 167 69 153 1 168 70 154 1 169 75 155 1 170 76 156 1 171 81 157 1 172 81 158 1 173 82 159 1 174 82 160 1 175 85 161 1 176 85 162 1 177 86 163 1 178 86 164 1 179 91 165 1 180 92 166 1 181 93 167 1 182 94 168 1 183 99 169 1 184 100 170 1 185 101 171 1 186 102 172 1 187 103 173 1 188 103 174 1 189 103 175 1 190 104 176 1 191 104 177 1 192 104 178 1 193 105 179 1 194 105 180 1 195 105 181 1 196 106 182 1 197 106 183 1 198 106 184 1 199 111 185 1 200 111 186 1 201 112 187 1 202 112 188 1 203 115 189 1 204 115 190 1 205 115 191 1 206 116 192 1 207 116 193 1 208 116 194 1 209 117 195 1 210 117 196 1 211 117 197 1 212 118 198 1 213 118 199 1 214 118 200 1 215 119 201 1 216 119 202 1 217 119 203 1 218 120 204 1 219 120 205 1 220 120 206 1 221 121 207 1 222 121 208 1 223 121 209 1 224 122 210 1 225 122 211 1 226 122 212 1 @MOLECULE FDBD01677 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C 36.0222 -14.5477 -1.2610 C.3 1 UNK 0.1025 2 O 36.5471 -13.5314 -0.4030 O.3 1 UNK -0.3875 3 C1 36.8706 -15.7822 -1.1584 C.2 1 UNK 0.1623 4 C2 29.8480 -19.6637 -0.4084 C.2 1 UNK -0.0179 5 C3 30.0836 -21.0032 -0.9584 C.2 1 UNK 0.1788 6 C4 31.3786 -21.6499 -0.7178 C.2 1 UNK -0.0121 7 C5 30.7943 -19.0616 0.3168 C.2 1 UNK -0.0674 8 C6 32.1379 -19.6765 0.6302 C.3 1 UNK 0.0469 9 C7 32.3250 -21.0441 0.0064 C.2 1 UNK -0.0198 10 C8 33.6577 -21.7034 0.2367 C.3 1 UNK 0.1237 11 C9 34.7716 -20.7691 -0.2731 C.3 1 UNK -0.0117 12 C10 33.2866 -18.7493 0.1439 C.3 1 UNK 0.1528 13 C11 34.6673 -19.4053 0.4406 C.3 1 UNK 0.0028 14 C12 34.3759 -16.4243 0.3286 C.3 1 UNK -0.0175 15 C13 33.2149 -17.3368 0.7904 C.3 1 UNK 0.0909 16 C14 35.7116 -17.1091 0.6727 C.3 1 UNK -0.0166 17 C15 35.7835 -18.4604 -0.0582 C.3 1 UNK -0.0287 18 C16 37.2322 -18.9027 0.2105 C.3 1 UNK -0.0461 19 C17 38.0332 -17.5771 0.1777 C.3 1 UNK -0.0335 20 C18 37.0056 -16.4166 0.2012 C.3 1 UNK 0.0281 21 C19 35.8103 -17.2699 2.2055 C.3 1 UNK -0.0586 22 O1 31.9901 -16.6703 0.4734 O.3 1 UNK -0.3886 23 C20 32.1915 -19.8348 2.1629 C.3 1 UNK -0.0492 24 C21 38.9312 -17.4991 1.4259 C.3 1 UNK -0.0617 25 F 33.1497 -18.5981 -1.2034 F 1 UNK -0.2377 26 F1 33.7430 -22.9007 -0.4045 F 1 UNK -0.2407 27 O2 29.2186 -21.5692 -1.6059 O.2 1 UNK -0.2879 28 O3 37.4299 -16.2367 -2.1431 O.2 1 UNK -0.2946 29 H 36.0252 -14.1967 -2.2718 H 1 UNK 0.0636 30 H1 35.0205 -14.7797 -0.9650 H 1 UNK 0.0636 31 H2 37.4553 -13.3200 -0.6702 H 1 UNK 0.2100 32 H3 28.9499 -19.1860 -0.5821 H 1 UNK 0.0653 33 H4 31.5613 -22.5855 -1.1132 H 1 UNK 0.0656 34 H5 30.5953 -18.1185 0.6856 H 1 UNK 0.0583 35 H6 33.7676 -21.8844 1.2855 H 1 UNK 0.0699 36 H7 34.6637 -20.6284 -1.3283 H 1 UNK 0.0300 37 H8 35.7259 -21.2070 -0.0669 H 1 UNK 0.0300 38 H9 34.7716 -19.5658 1.4933 H 1 UNK 0.0336 39 H10 34.3147 -15.4819 0.8317 H 1 UNK 0.0297 40 H11 34.3123 -16.2607 -0.7269 H 1 UNK 0.0297 41 H12 33.2825 -17.5031 1.8452 H 1 UNK 0.0625 42 H13 35.5966 -18.4383 -1.1115 H 1 UNK 0.0310 43 H14 37.5735 -19.5736 -0.5499 H 1 UNK 0.0271 44 H15 37.3400 -19.4294 1.1356 H 1 UNK 0.0271 45 H16 38.6485 -17.5189 -0.6958 H 1 UNK 0.0305 46 H17 37.2838 -15.6050 0.8406 H 1 UNK 0.0386 47 H18 34.9263 -17.7490 2.5715 H 1 UNK 0.0235 48 H19 35.9077 -16.3060 2.6597 H 1 UNK 0.0235 49 H20 36.6652 -17.8662 2.4473 H 1 UNK 0.0235 50 H21 31.9396 -16.5249 -0.4843 H 1 UNK 0.2099 51 H22 31.3961 -20.4747 2.4834 H 1 UNK 0.0242 52 H23 32.0854 -18.8753 2.6245 H 1 UNK 0.0242 53 H24 33.1302 -20.2642 2.4445 H 1 UNK 0.0242 54 H25 38.3249 -17.5565 2.3056 H 1 UNK 0.0233 55 H26 39.4675 -16.5732 1.4221 H 1 UNK 0.0233 56 H27 39.6253 -18.3134 1.4174 H 1 UNK 0.0233 @BOND 1 1 2 1 2 3 1 1 3 3 28 2 4 4 5 1 5 6 5 1 6 5 27 2 7 9 6 2 8 7 4 2 9 8 7 1 10 8 9 1 11 8 23 1 12 10 9 1 13 11 10 1 14 10 26 1 15 13 11 1 16 12 8 1 17 13 12 1 18 12 25 1 19 17 13 1 20 14 15 1 21 12 15 1 22 15 22 1 23 16 14 1 24 17 16 1 25 16 21 1 26 18 17 1 27 19 18 1 28 20 19 1 29 19 24 1 30 20 3 1 31 20 16 1 32 1 29 1 33 1 30 1 34 2 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 24 56 1 @MOLECULE FDBD01678 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6672 -0.2683 -0.0008 O.3 1 UNK -0.2406 2 O1 0.6860 0.2752 -0.0010 O.3 1 UNK -0.2406 3 O2 -1.2038 1.9745 0.0063 O.2 1 UNK -0.2406 4 O3 1.2223 -1.9676 0.0065 O.2 1 UNK -0.2406 5 C -2.9235 0.3240 -0.0011 C.ar 1 UNK 0.0631 6 C1 2.9426 -0.3175 -0.0007 C.ar 1 UNK 0.0631 7 C2 -3.9149 1.0910 0.6107 C.ar 1 UNK -0.0476 8 C3 3.9055 -1.0947 0.6103 C.ar 1 UNK -0.0476 9 C4 -3.2552 -0.8850 -0.6126 C.ar 1 UNK -0.0476 10 C5 3.2457 0.8822 -0.6117 C.ar 1 UNK -0.0476 11 C6 -5.2379 0.6491 0.6111 C.ar 1 UNK -0.0610 12 C7 5.2286 -0.6532 0.6103 C.ar 1 UNK -0.0610 13 C8 -4.5782 -1.3269 -0.6123 C.ar 1 UNK -0.0610 14 C9 4.5689 1.3237 -0.6118 C.ar 1 UNK -0.0610 15 C10 -5.5695 -0.5598 -0.0004 C.ar 1 UNK -0.0617 16 C11 5.5603 0.5560 -0.0007 C.ar 1 UNK -0.0617 17 C12 -1.5441 0.7843 -0.0013 C.2 1 UNK 0.3865 18 C13 1.5345 -0.7870 -0.0006 C.2 1 UNK 0.3865 19 H -3.6696 1.9855 1.0631 H 1 UNK 0.0626 20 H1 3.6508 -1.9880 1.0599 H 1 UNK 0.0626 21 H2 -2.5217 -1.4526 -1.0653 H 1 UNK 0.0626 22 H3 2.5055 1.4435 -1.0612 H 1 UNK 0.0626 23 H4 -5.9714 1.2166 1.0638 H 1 UNK 0.0618 24 H5 5.9621 -1.2212 1.0624 H 1 UNK 0.0618 25 H6 -4.8236 -2.2214 -1.0648 H 1 UNK 0.0618 26 H7 4.8144 2.2183 -1.0640 H 1 UNK 0.0618 27 H8 -6.5483 -0.8867 -0.0001 H 1 UNK 0.0618 28 H9 6.5392 0.8827 -0.0006 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 17 1 3 2 18 1 4 3 17 2 5 4 18 2 6 5 7 ar 7 5 9 ar 8 5 17 1 9 6 8 ar 10 6 10 ar 11 6 18 1 12 7 11 ar 13 8 12 ar 14 9 13 ar 15 10 14 ar 16 11 15 ar 17 12 16 ar 18 13 15 ar 19 14 16 ar 20 7 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 16 28 1 @MOLECULE FDBD01679 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.7167 0.0223 -0.4440 S.O2 1 UNK 0.0974 2 O 4.5647 2.9789 -0.9775 O.3 1 UNK -0.5065 3 O1 -4.2062 0.4106 -1.7544 O.2 1 UNK -0.1411 4 O2 -4.0032 -1.3048 0.0705 O.2 1 UNK -0.1411 5 N 0.1501 -1.8256 -0.2726 N.4 1 UNK 0.2390 6 N1 -2.0215 0.2620 -0.4237 N.3 1 UNK -0.1716 7 N2 -4.2527 1.1970 0.7142 N.3 1 UNK -0.1671 8 C 1.0485 0.4607 -0.7335 C.3 1 UNK 0.0081 9 C1 1.3810 -1.0370 -0.5249 C.3 1 UNK -0.0135 10 C2 -0.0218 0.6689 -1.8140 C.3 1 UNK -0.0227 11 C3 -1.2367 -0.2217 -1.5897 C.3 1 UNK 0.0701 12 C4 -0.8237 -1.6757 -1.3686 C.3 1 UNK -0.0142 13 C5 2.3166 1.2449 -1.1104 C.3 1 UNK -0.0160 14 C6 2.3793 -1.1552 0.6519 C.3 1 UNK 0.0162 15 C7 3.4790 0.9770 -0.1934 C.ar 1 UNK -0.0021 16 C8 3.5238 -0.1726 0.6095 C.ar 1 UNK -0.0354 17 C9 0.4265 -3.2517 -0.0709 C.3 1 UNK -0.0318 18 C10 -0.8509 -3.9883 0.3243 C.3 1 UNK -0.0153 19 C11 4.5631 1.8683 -0.1846 C.ar 1 UNK 0.1203 20 C12 4.6377 -0.3907 1.4359 C.ar 1 UNK -0.0579 21 C13 5.6685 1.6355 0.6325 C.ar 1 UNK -0.0199 22 C14 5.7047 0.5069 1.4450 C.ar 1 UNK -0.0580 23 C15 -0.5868 -5.4673 0.5605 C.3 1 UNK -0.0605 24 C16 -3.7259 1.0516 2.0995 C.3 1 UNK 0.0187 25 C17 -4.1855 2.6128 0.2599 C.3 1 UNK 0.0187 26 C18 -4.7316 1.6029 3.0898 C.3 1 UNK -0.0507 27 C19 -5.4801 2.9902 -0.4313 C.3 1 UNK -0.0507 28 H 3.8334 3.1572 -1.5355 H 1 UNK 0.2921 29 H1 -0.2465 -1.4494 0.5886 H 1 UNK 0.2037 30 H2 -1.6579 -0.2101 0.4041 H 1 UNK 0.1496 31 H3 0.6591 0.8270 0.1934 H 1 UNK 0.0359 32 H4 1.8262 -1.4375 -1.4116 H 1 UNK 0.0857 33 H5 0.4024 0.4409 -2.7695 H 1 UNK 0.0287 34 H6 -0.3449 1.6879 -1.7684 H 1 UNK 0.0287 35 H7 -1.8442 -0.1749 -2.4692 H 1 UNK 0.0531 36 H8 -1.6964 -2.2482 -1.1329 H 1 UNK 0.0830 37 H9 -0.3572 -2.0213 -2.2674 H 1 UNK 0.0830 38 H10 2.0916 2.2904 -1.0763 H 1 UNK 0.0319 39 H11 2.6064 0.9255 -2.0896 H 1 UNK 0.0319 40 H12 2.7884 -2.1439 0.6438 H 1 UNK 0.0368 41 H13 1.8256 -0.9358 1.5409 H 1 UNK 0.0368 42 H14 1.1534 -3.3639 0.7062 H 1 UNK 0.0814 43 H15 0.7991 -3.6666 -0.9841 H 1 UNK 0.0814 44 H16 -1.5703 -3.8840 -0.4609 H 1 UNK 0.0314 45 H17 -1.2183 -3.5618 1.2343 H 1 UNK 0.0314 46 H18 4.6671 -1.2245 2.0433 H 1 UNK 0.0620 47 H19 6.4586 2.2994 0.6346 H 1 UNK 0.0654 48 H20 6.5201 0.3342 2.0536 H 1 UNK 0.0619 49 H21 -0.2180 -5.9120 -0.3401 H 1 UNK 0.0232 50 H22 -1.4966 -5.9502 0.8502 H 1 UNK 0.0232 51 H23 0.1400 -5.5802 1.3376 H 1 UNK 0.0232 52 H24 -2.8064 1.5915 2.1887 H 1 UNK 0.0441 53 H25 -3.5563 0.0157 2.3068 H 1 UNK 0.0441 54 H26 -3.3706 2.7285 -0.4238 H 1 UNK 0.0441 55 H27 -4.0376 3.2497 1.1069 H 1 UNK 0.0441 56 H28 -4.9030 2.6390 2.8847 H 1 UNK 0.0243 57 H29 -4.3499 1.4945 4.0835 H 1 UNK 0.0243 58 H30 -5.6520 1.0646 3.0005 H 1 UNK 0.0243 59 H31 -5.6304 2.3546 -1.2788 H 1 UNK 0.0243 60 H32 -5.4282 4.0090 -0.7543 H 1 UNK 0.0243 61 H33 -6.2959 2.8735 0.2511 H 1 UNK 0.0243 @BOND 1 1 3 2 2 1 4 2 3 1 6 1 4 1 7 1 5 2 19 1 6 5 9 1 7 5 12 1 8 5 17 1 9 6 11 1 10 7 24 1 11 7 25 1 12 8 9 1 13 8 10 1 14 8 13 1 15 9 14 1 16 10 11 1 17 11 12 1 18 13 15 1 19 14 16 1 20 15 16 ar 21 15 19 ar 22 16 20 ar 23 17 18 1 24 18 23 1 25 19 21 ar 26 20 22 ar 27 21 22 ar 28 24 26 1 29 25 27 1 30 2 28 1 31 5 29 1 32 6 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 26 56 1 59 26 57 1 60 26 58 1 61 27 59 1 62 27 60 1 63 27 61 1 @MOLECULE FDBD01680 221 226 0 0 0 SMALL USER_CHARGES @ATOM 1 S 5.2895 3.8268 -1.5990 S.3 1 UNK -0.0907 2 S1 4.5883 4.0656 0.2908 S.3 1 UNK -0.0908 3 O 17.2503 -6.0519 2.2106 O.2 1 UNK -0.2738 4 O1 13.6645 -5.3913 -0.9278 O.2 1 UNK -0.2738 5 O2 11.4011 -8.8861 -0.7177 O.3 1 UNK -0.3897 6 O3 19.9824 -2.4924 1.2135 O.2 1 UNK -0.2738 7 O4 10.1422 -6.6718 1.8148 O.2 1 UNK -0.2737 8 O5 16.9771 1.3467 2.6543 O.2 1 UNK -0.2738 9 O6 6.6146 -5.6328 -1.2783 O.2 1 UNK -0.2738 10 O7 14.4119 3.4763 -0.7877 O.2 1 UNK -0.2737 11 O8 11.5017 4.1534 0.7150 O.2 1 UNK -0.2738 12 O9 3.2549 -7.2157 0.6011 O.3 1 UNK -0.3897 13 O10 9.1705 6.3093 -2.6233 O.2 1 UNK -0.2737 14 O11 2.5234 -4.5024 1.4166 O.2 1 UNK -0.2737 15 O12 17.0882 6.1597 0.1356 O.2 1 UNK -0.2760 16 O13 0.4726 -1.2348 1.5900 O.3 1 UNK -0.3927 17 O14 4.1088 -0.3080 -0.2764 O.2 1 UNK -0.2737 18 O15 7.0300 8.1795 -0.8613 O.2 1 UNK -0.2741 19 O16 1.3573 3.0173 -0.8141 O.co2 1 UNK -0.5479 20 O17 2.9076 1.6827 -1.6805 O.co2 1 UNK -0.5479 21 O18 5.1252 11.1519 0.8386 O.2 1 UNK -0.2696 22 N 15.8599 -5.3454 0.5628 N.am 1 UNK -0.3025 23 N1 17.7894 -3.0311 1.2669 N.am 1 UNK -0.3022 24 N2 12.4525 -6.6490 0.5126 N.am 1 UNK -0.3003 25 N3 17.6579 -0.0912 1.0485 N.am 1 UNK -0.3022 26 N4 19.5042 -7.6474 -1.8888 N.4 1 UNK -0.3604 27 N5 8.8656 -6.1656 0.0114 N.am 1 UNK -0.3021 28 N6 15.5371 2.8948 1.0955 N.am 1 UNK -0.3022 29 N7 13.1925 5.6070 0.3123 N.am 1 UNK -0.3020 30 N8 9.6334 5.5915 -0.5234 N.am 1 UNK -0.3025 31 N9 5.3344 -5.4375 0.5796 N.am 1 UNK -0.3003 32 N10 13.8927 -9.7087 -3.3845 N.4 1 UNK 0.2185 33 N11 3.5360 -2.8095 0.2969 N.am 1 UNK -0.3005 34 N12 6.9333 6.0587 -0.0790 N.am 1 UNK -0.3019 35 N13 8.1079 11.4581 0.3078 N.4 1 UNK 0.2185 36 N14 15.2379 7.3938 -0.2195 N.am 1 UNK -0.3293 37 N15 2.5691 0.6234 1.1061 N.am 1 UNK -0.3049 38 N16 6.3097 9.3425 1.4277 N.am 1 UNK -0.3021 39 N17 3.4915 8.2912 1.2232 N.4 1 UNK 0.2271 40 C 14.7947 -6.2485 0.9651 C.3 1 UNK 0.0994 41 C1 18.0694 -4.3702 0.7858 C.3 1 UNK 0.1034 42 C2 15.2524 -7.7223 0.9575 C.3 1 UNK -0.0258 43 C3 18.2027 -4.3926 -0.7480 C.3 1 UNK 0.0013 44 C4 15.7334 -8.1400 -0.4450 C.3 1 UNK -0.0461 45 C5 17.0172 -5.3323 1.2530 C.2 1 UNK 0.2343 46 C6 18.9882 -5.6355 -1.1454 C.3 1 UNK -0.0201 47 C7 11.2410 -6.4899 -0.2729 C.3 1 UNK 0.1252 48 C8 13.5861 -6.0565 0.0929 C.2 1 UNK 0.2340 49 C9 18.4793 -0.8288 1.9929 C.3 1 UNK 0.1034 50 C10 14.5395 -8.6863 -1.2484 C.3 1 UNK -0.0126 51 C11 18.8240 -2.1891 1.4520 C.2 1 UNK 0.2343 52 C12 20.3630 -5.8045 -1.0153 C.3 1 UNK 0.0029 53 C13 11.0929 -7.6210 -1.3101 C.3 1 UNK 0.0792 54 C14 19.7152 -0.0049 2.4181 C.3 1 UNK -0.0007 55 C15 16.1747 1.7486 0.4686 C.3 1 UNK 0.1034 56 C16 18.4641 -6.8065 -1.6997 C.3 1 UNK 0.0060 57 C17 10.0333 -6.4523 0.6189 C.2 1 UNK 0.2365 58 C18 20.6555 -7.0756 -1.4895 C.3 1 UNK 0.0467 59 C19 7.6445 -6.1132 0.7977 C.3 1 UNK 0.1034 60 C20 15.0001 -9.0590 -2.6689 C.3 1 UNK -0.0354 61 C21 11.0048 6.0640 -0.5973 C.3 1 UNK 0.0994 62 C22 16.9706 0.9811 1.4893 C.2 1 UNK 0.2343 63 C23 11.0531 7.4782 0.0170 C.3 1 UNK -0.0258 64 C24 17.0894 2.1982 -0.6921 C.3 1 UNK -0.0007 65 C25 14.1342 4.8532 1.1214 C.3 1 UNK 0.1076 66 C26 7.3445 -7.4805 1.4468 C.3 1 UNK -0.0007 67 C27 20.6169 0.3100 1.2276 C.3 1 UNK -0.0451 68 C28 21.3497 -4.9495 -0.5238 C.3 1 UNK -0.0523 69 C29 10.1617 8.4509 -0.7776 C.3 1 UNK -0.0461 70 C30 12.0187 -7.3617 -2.5125 C.3 1 UNK -0.0367 71 C31 6.4850 -5.7043 -0.0664 C.2 1 UNK 0.2343 72 C32 14.7038 3.6758 0.3808 C.2 1 UNK 0.2344 73 C33 11.9196 5.1799 0.2030 C.2 1 UNK 0.2340 74 C34 21.9620 -7.5652 -1.4989 C.3 1 UNK -0.0378 75 C35 4.1570 -5.0876 -0.1935 C.3 1 UNK 0.1252 76 C36 9.6881 9.5822 0.1530 C.3 1 UNK -0.0126 77 C37 15.2753 5.7750 1.5976 C.3 1 UNK 0.0506 78 C38 18.1044 3.2671 -0.2846 C.3 1 UNK -0.0451 79 C39 22.6627 -5.4346 -0.5303 C.3 1 UNK -0.0611 80 C40 7.2220 -8.5525 0.3690 C.3 1 UNK -0.0451 81 C41 3.3502 -6.3566 -0.5390 C.3 1 UNK 0.0792 82 C42 22.9619 -6.7175 -1.0090 C.3 1 UNK -0.0598 83 C43 21.8932 -0.2539 1.1550 C.3 1 UNK -0.0585 84 C44 20.1734 1.1599 0.2117 C.3 1 UNK -0.0585 85 C45 8.8079 5.8297 -1.5614 C.2 1 UNK 0.2348 86 C46 7.3563 5.5106 -1.3551 C.3 1 UNK 0.1091 87 C47 8.7721 10.5411 -0.6294 C.3 1 UNK -0.0354 88 C48 3.3283 -4.1087 0.5874 C.2 1 UNK 0.2365 89 C49 18.3730 3.5498 1.0582 C.3 1 UNK -0.0585 90 C50 18.7810 3.9699 -1.2848 C.3 1 UNK -0.0585 91 C51 4.0224 -7.1080 -1.7029 C.3 1 UNK -0.0367 92 C52 15.9455 6.4586 0.4392 C.2 1 UNK 0.2127 93 C53 5.9590 -8.9503 -0.0761 C.3 1 UNK -0.0585 94 C54 8.3712 -9.1329 -0.1739 C.3 1 UNK -0.0585 95 C55 2.7631 -1.7879 0.9836 C.3 1 UNK 0.1226 96 C56 22.7193 0.0241 0.0631 C.3 1 UNK -0.0615 97 C57 21.0013 1.4467 -0.8763 C.3 1 UNK -0.0615 98 C58 7.0867 3.9955 -1.3908 C.3 1 UNK 0.0309 99 C59 22.2741 0.8753 -0.9518 C.3 1 UNK -0.0617 100 C60 19.3387 4.4994 1.4003 C.3 1 UNK -0.0615 101 C61 19.7459 4.9220 -0.9465 C.3 1 UNK -0.0615 102 C62 5.8464 -9.9058 -1.0891 C.3 1 UNK -0.0615 103 C63 8.2588 -10.0859 -1.1891 C.3 1 UNK -0.0615 104 C64 1.2679 -1.9562 0.6456 C.3 1 UNK 0.0711 105 C65 3.2132 -0.4213 0.5456 C.2 1 UNK 0.2361 106 C66 20.0305 5.1818 0.3966 C.3 1 UNK -0.0617 107 C67 6.9962 -10.4685 -1.6496 C.3 1 UNK -0.0617 108 C68 2.8697 1.9816 0.6829 C.3 1 UNK 0.0724 109 C69 6.8245 7.3946 0.0509 C.2 1 UNK 0.2308 110 C70 4.3592 2.3509 0.8496 C.3 1 UNK 0.0276 111 C71 6.4272 7.8939 1.4115 C.3 1 UNK 0.0883 112 C72 2.3429 2.2414 -0.7022 C.2 1 UNK 0.0628 113 C73 5.2466 9.9376 0.8480 C.2 1 UNK 0.2613 114 C74 4.1967 9.0734 0.1974 C.3 1 UNK 0.0503 115 C75 3.1732 9.9035 -0.6020 C.3 1 UNK -0.0130 116 H 10.8134 -9.0409 0.0383 H 1 UNK 0.2099 117 H1 2.8310 -6.7381 1.3313 H 1 UNK 0.2099 118 H2 -0.4663 -1.3443 1.3725 H 1 UNK 0.2095 119 H3 15.7368 -4.7469 -0.2092 H 1 UNK 0.1495 120 H4 16.8661 -2.7447 1.4535 H 1 UNK 0.1495 121 H5 12.4447 -7.1825 1.3400 H 1 UNK 0.1496 122 H6 17.6044 -0.3690 0.1055 H 1 UNK 0.1495 123 H7 19.4304 -8.5535 -2.2666 H 1 UNK 0.1653 124 H8 8.8396 -5.9930 -0.9575 H 1 UNK 0.1495 125 H9 15.7141 3.1002 2.0419 H 1 UNK 0.1495 126 H10 13.4825 6.4246 -0.1531 H 1 UNK 0.1495 127 H11 9.3127 5.1060 0.2707 H 1 UNK 0.1495 128 H12 5.2923 -5.4791 1.5623 H 1 UNK 0.1496 129 H13 14.1956 -9.9567 -4.3264 H 1 UNK 0.1994 130 H14 13.1010 -9.0679 -3.4396 H 1 UNK 0.1994 131 H15 13.6130 -10.5524 -2.8841 H 1 UNK 0.1994 132 H16 4.2072 -2.5537 -0.3764 H 1 UNK 0.1496 133 H17 6.7295 5.4638 0.6785 H 1 UNK 0.1495 134 H18 7.5011 12.0933 -0.2106 H 1 UNK 0.1994 135 H19 8.8117 11.9966 0.8129 H 1 UNK 0.1994 136 H20 7.5500 10.9207 0.9714 H 1 UNK 0.1994 137 H21 15.6388 7.8662 -0.9846 H 1 UNK 0.1449 138 H22 14.3191 7.6059 0.0634 H 1 UNK 0.1449 139 H23 1.8931 0.4655 1.8042 H 1 UNK 0.1494 140 H24 7.0048 9.8887 1.8610 H 1 UNK 0.1494 141 H25 4.1661 7.7405 1.7543 H 1 UNK 0.2002 142 H26 2.8215 7.6670 0.7739 H 1 UNK 0.2002 143 H27 2.9977 8.9235 1.8531 H 1 UNK 0.2002 144 H28 14.5311 -6.0077 1.9738 H 1 UNK 0.0594 145 H29 19.0076 -4.6810 1.1958 H 1 UNK 0.0598 146 H30 14.4322 -8.3456 1.2468 H 1 UNK 0.0288 147 H31 16.0650 -7.8320 1.6449 H 1 UNK 0.0288 148 H32 18.7211 -3.5168 -1.0783 H 1 UNK 0.0337 149 H33 17.2333 -4.4107 -1.2006 H 1 UNK 0.0337 150 H34 16.4817 -8.8995 -0.3551 H 1 UNK 0.0268 151 H35 16.1483 -7.2926 -0.9496 H 1 UNK 0.0268 152 H36 11.3162 -5.5604 -0.7976 H 1 UNK 0.0621 153 H37 17.9150 -0.9949 2.8867 H 1 UNK 0.0598 154 H38 13.7769 -7.9380 -1.3062 H 1 UNK 0.0317 155 H39 14.1515 -9.5562 -0.7610 H 1 UNK 0.0317 156 H40 10.0785 -7.6407 -1.6499 H 1 UNK 0.0614 157 H41 20.2743 -0.5643 3.1388 H 1 UNK 0.0336 158 H42 19.3740 0.9202 2.8336 H 1 UNK 0.0336 159 H43 15.4127 1.1127 0.0687 H 1 UNK 0.0598 160 H44 17.4736 -6.9928 -1.9217 H 1 UNK 0.0810 161 H45 7.7847 -5.3888 1.5726 H 1 UNK 0.0598 162 H46 15.2937 -8.1736 -3.1931 H 1 UNK 0.0813 163 H47 15.8318 -9.7297 -2.6113 H 1 UNK 0.0813 164 H48 11.3216 6.0607 -1.6193 H 1 UNK 0.0594 165 H49 12.0622 7.8337 -0.0000 H 1 UNK 0.0288 166 H50 10.6928 7.4273 1.0232 H 1 UNK 0.0288 167 H51 16.4757 2.5936 -1.4743 H 1 UNK 0.0336 168 H52 17.6439 1.3396 -1.0089 H 1 UNK 0.0336 169 H53 13.5980 4.4733 1.9659 H 1 UNK 0.0599 170 H54 6.4262 -7.4200 1.9927 H 1 UNK 0.0336 171 H55 8.1438 -7.7381 2.1098 H 1 UNK 0.0336 172 H56 21.1228 -4.0059 -0.1727 H 1 UNK 0.0624 173 H57 9.3127 7.9251 -1.1618 H 1 UNK 0.0268 174 H58 10.7197 8.8656 -1.5910 H 1 UNK 0.0268 175 H59 13.0359 -7.3404 -2.1813 H 1 UNK 0.0255 176 H60 11.7691 -6.4217 -2.9586 H 1 UNK 0.0255 177 H61 11.8945 -8.1427 -3.2332 H 1 UNK 0.0255 178 H62 22.1812 -8.5101 -1.8513 H 1 UNK 0.0638 179 H63 4.4501 -4.6298 -1.1152 H 1 UNK 0.0621 180 H64 10.5367 10.1203 0.5207 H 1 UNK 0.0317 181 H65 9.1468 9.1640 0.9758 H 1 UNK 0.0317 182 H66 16.0001 5.1891 2.1232 H 1 UNK 0.0381 183 H67 14.8586 6.5251 2.2369 H 1 UNK 0.0381 184 H68 23.4251 -4.8362 -0.1758 H 1 UNK 0.0618 185 H69 2.3638 -6.0628 -0.8317 H 1 UNK 0.0614 186 H70 23.9408 -7.0441 -1.0000 H 1 UNK 0.0618 187 H71 22.2258 -0.8760 1.9082 H 1 UNK 0.0620 188 H72 19.2311 1.5773 0.2651 H 1 UNK 0.0620 189 H73 6.7982 5.9497 -2.1555 H 1 UNK 0.0603 190 H74 9.3573 11.1048 -1.3256 H 1 UNK 0.0813 191 H75 8.0338 9.9762 -1.1592 H 1 UNK 0.0813 192 H76 17.8550 3.0542 1.8006 H 1 UNK 0.0620 193 H77 18.5672 3.7850 -2.2773 H 1 UNK 0.0620 194 H78 5.0093 -7.4036 -1.4139 H 1 UNK 0.0255 195 H79 4.0781 -6.4660 -2.5571 H 1 UNK 0.0255 196 H80 3.4469 -7.9765 -1.9464 H 1 UNK 0.0255 197 H81 5.1103 -8.5389 0.3428 H 1 UNK 0.0620 198 H82 9.3026 -8.8577 0.1749 H 1 UNK 0.0620 199 H83 2.9117 -1.8916 2.0381 H 1 UNK 0.0618 200 H84 23.6587 -0.3994 0.0060 H 1 UNK 0.0618 201 H85 20.6735 2.0794 -1.6228 H 1 UNK 0.0618 202 H86 7.6024 3.5432 -2.2120 H 1 UNK 0.0407 203 H87 7.4305 3.5101 -0.5014 H 1 UNK 0.0407 204 H88 22.8855 1.0819 -1.7571 H 1 UNK 0.0618 205 H89 19.5408 4.6965 2.3929 H 1 UNK 0.0618 206 H90 20.2485 5.4335 -1.6887 H 1 UNK 0.0618 207 H91 4.9142 -10.1960 -1.4234 H 1 UNK 0.0618 208 H92 9.1074 -10.5069 -1.5986 H 1 UNK 0.0618 209 H93 1.0815 -1.5780 -0.3378 H 1 UNK 0.0580 210 H94 1.0112 -2.9941 0.6880 H 1 UNK 0.0580 211 H95 20.7510 5.8770 0.6469 H 1 UNK 0.0618 212 H96 6.9128 -11.1673 -2.4044 H 1 UNK 0.0618 213 H97 2.3520 2.6441 1.3447 H 1 UNK 0.0568 214 H98 4.6403 2.2651 1.8785 H 1 UNK 0.0406 215 H99 4.9699 1.6899 0.2708 H 1 UNK 0.0406 216 H100 5.4843 7.4645 1.6789 H 1 UNK 0.0558 217 H101 7.1847 7.6082 2.1111 H 1 UNK 0.0558 218 H102 4.6986 8.4227 -0.4879 H 1 UNK 0.0946 219 H103 2.6551 10.5650 0.0605 H 1 UNK 0.0289 220 H104 2.4709 9.2472 -1.0720 H 1 UNK 0.0289 221 H105 3.6831 10.4746 -1.3495 H 1 UNK 0.0289 @BOND 1 1 2 1 2 98 1 1 3 2 110 1 4 45 3 2 5 48 4 2 6 53 5 1 7 51 6 2 8 57 7 2 9 62 8 2 10 71 9 2 11 72 10 2 12 73 11 2 13 81 12 1 14 85 13 2 15 88 14 2 16 92 15 2 17 104 16 1 18 105 17 2 19 109 18 2 20 112 19 ar 21 112 20 ar 22 113 21 2 23 22 40 1 24 45 22 am 25 23 41 1 26 51 23 am 27 47 24 1 28 24 48 am 29 25 49 1 30 62 25 am 31 56 26 1 32 26 58 1 33 27 57 am 34 59 27 1 35 28 55 1 36 72 28 am 37 29 65 1 38 73 29 am 39 30 61 1 40 85 30 am 41 31 71 am 42 75 31 1 43 60 32 1 44 33 88 am 45 95 33 1 46 34 86 1 47 109 34 am 48 87 35 1 49 92 36 am 50 37 105 am 51 108 37 1 52 38 111 1 53 113 38 am 54 114 39 1 55 40 42 1 56 40 48 1 57 41 43 1 58 41 45 1 59 42 44 1 60 43 46 1 61 44 50 1 62 46 52 1 63 46 56 1 64 47 53 1 65 57 47 1 66 49 51 1 67 49 54 1 68 50 60 1 69 52 58 1 70 52 68 1 71 53 70 1 72 54 67 1 73 55 62 1 74 55 64 1 75 58 74 1 76 59 66 1 77 71 59 1 78 61 63 1 79 61 73 1 80 63 69 1 81 64 78 1 82 65 72 1 83 65 77 1 84 66 80 1 85 67 83 1 86 67 84 1 87 68 79 1 88 69 76 1 89 74 82 1 90 75 81 1 91 88 75 1 92 76 87 1 93 77 92 1 94 78 89 1 95 78 90 1 96 79 82 1 97 80 93 1 98 80 94 1 99 81 91 1 100 83 96 1 101 84 97 1 102 86 85 1 103 86 98 1 104 89 100 1 105 90 101 1 106 93 102 1 107 94 103 1 108 95 104 1 109 105 95 1 110 96 99 1 111 97 99 1 112 100 106 1 113 101 106 1 114 102 107 1 115 103 107 1 116 110 108 1 117 108 112 1 118 111 109 1 119 113 114 1 120 114 115 1 121 5 116 1 122 12 117 1 123 16 118 1 124 22 119 1 125 23 120 1 126 24 121 1 127 25 122 1 128 26 123 1 129 27 124 1 130 28 125 1 131 29 126 1 132 30 127 1 133 31 128 1 134 32 129 1 135 32 130 1 136 32 131 1 137 33 132 1 138 34 133 1 139 35 134 1 140 35 135 1 141 35 136 1 142 36 137 1 143 36 138 1 144 37 139 1 145 38 140 1 146 39 141 1 147 39 142 1 148 39 143 1 149 40 144 1 150 41 145 1 151 42 146 1 152 42 147 1 153 43 148 1 154 43 149 1 155 44 150 1 156 44 151 1 157 47 152 1 158 49 153 1 159 50 154 1 160 50 155 1 161 53 156 1 162 54 157 1 163 54 158 1 164 55 159 1 165 56 160 1 166 59 161 1 167 60 162 1 168 60 163 1 169 61 164 1 170 63 165 1 171 63 166 1 172 64 167 1 173 64 168 1 174 65 169 1 175 66 170 1 176 66 171 1 177 68 172 1 178 69 173 1 179 69 174 1 180 70 175 1 181 70 176 1 182 70 177 1 183 74 178 1 184 75 179 1 185 76 180 1 186 76 181 1 187 77 182 1 188 77 183 1 189 79 184 1 190 81 185 1 191 82 186 1 192 83 187 1 193 84 188 1 194 86 189 1 195 87 190 1 196 87 191 1 197 89 192 1 198 90 193 1 199 91 194 1 200 91 195 1 201 91 196 1 202 93 197 1 203 94 198 1 204 95 199 1 205 96 200 1 206 97 201 1 207 98 202 1 208 98 203 1 209 99 204 1 210 100 205 1 211 101 206 1 212 102 207 1 213 103 208 1 214 104 209 1 215 104 210 1 216 106 211 1 217 107 212 1 218 108 213 1 219 110 214 1 220 110 215 1 221 111 216 1 222 111 217 1 223 114 218 1 224 115 219 1 225 115 220 1 226 115 221 1 @MOLECULE FDBD01681 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.7363 -2.5085 -1.5747 Cl 1 UNK -0.1188 2 F 3.8120 -2.0304 0.6191 F 1 UNK -0.2437 3 O -3.9567 1.7609 1.9708 O.3 1 UNK -0.3894 4 O1 1.4634 2.8223 1.0720 O.3 1 UNK -0.3793 5 O2 -0.7160 -3.1269 0.7306 O.2 1 UNK -0.2960 6 O3 -2.7378 -4.2513 -0.5021 O.co2 1 UNK -0.5489 7 O4 -4.7260 -3.2465 0.0153 O.co2 1 UNK -0.5489 8 N -2.6013 0.4027 -0.0573 N.4 1 UNK 0.2427 9 C -3.2893 1.6594 -0.3425 C.3 1 UNK 0.0054 10 C1 -3.7428 1.7104 -1.8203 C.3 1 UNK -0.0014 11 C2 -1.2506 0.4441 0.3611 C.3 1 UNK -0.0084 12 C3 -4.4534 1.8259 0.6376 C.3 1 UNK 0.0871 13 C4 -0.5696 -0.7631 0.6415 C.3 1 UNK 0.0615 14 C5 -4.4140 3.0480 -2.1526 C.3 1 UNK -0.0575 15 C6 -2.6193 1.4293 -2.8232 C.3 1 UNK -0.0575 16 C7 -3.2351 -0.8202 -0.1851 C.3 1 UNK -0.0163 17 C8 -0.5278 1.6403 0.5186 C.3 1 UNK 0.0175 18 C9 -2.6909 -2.0189 0.0521 C.3 1 UNK 0.0970 19 C10 1.4538 0.4335 1.2041 C.3 1 UNK -0.0134 20 C11 -1.2760 -2.0635 0.4950 C.2 1 UNK 0.1553 21 C12 0.7685 -0.7685 1.0586 C.3 1 UNK -0.0331 22 C13 0.8074 1.6349 0.9349 C.3 1 UNK 0.0663 23 C14 2.8787 0.4150 1.6484 C.3 1 UNK -0.0423 24 C15 3.8752 0.3329 0.5102 C.3 1 UNK -0.0081 25 C16 -3.5173 -3.2112 -0.1371 C.2 1 UNK 0.0571 26 C17 4.2869 -0.9079 0.0585 C.3 1 UNK 0.1199 27 C18 4.3497 1.5049 -0.0510 C.3 1 UNK -0.0475 28 C19 0.7267 4.0064 0.7757 C.3 1 UNK 0.0368 29 C20 5.2044 -0.9792 -0.9899 C.3 1 UNK 0.0652 30 C21 5.2669 1.4336 -1.0993 C.3 1 UNK -0.0513 31 C22 5.6942 0.1916 -1.5688 C.3 1 UNK -0.0340 32 H -4.6916 1.8660 2.5951 H 1 UNK 0.2097 33 H1 -3.5539 0.1988 -0.3597 H 1 UNK 0.2040 34 H2 -2.6210 2.4836 -0.2049 H 1 UNK 0.0877 35 H3 -4.4542 0.9176 -1.9219 H 1 UNK 0.0351 36 H4 -2.0564 1.0868 0.0738 H 1 UNK 0.0859 37 H5 -4.9237 2.7734 0.4768 H 1 UNK 0.0614 38 H6 -5.1684 1.0452 0.4821 H 1 UNK 0.0614 39 H7 -0.4873 0.3032 0.6074 H 1 UNK 0.0433 40 H8 -3.7014 3.8397 -2.0506 H 1 UNK 0.0234 41 H9 -5.2302 3.2140 -1.4810 H 1 UNK 0.0234 42 H10 -4.7788 3.0239 -3.1582 H 1 UNK 0.0234 43 H11 -1.8808 2.2007 -2.7569 H 1 UNK 0.0234 44 H12 -3.0230 1.4062 -3.8138 H 1 UNK 0.0234 45 H13 -2.1694 0.4846 -2.5993 H 1 UNK 0.0234 46 H14 -3.5657 -0.8592 -1.2020 H 1 UNK 0.0825 47 H15 -3.9110 -0.7612 0.6423 H 1 UNK 0.0825 48 H16 -1.0654 2.2265 1.2343 H 1 UNK 0.0345 49 H17 -0.4553 2.0007 -0.4863 H 1 UNK 0.0345 50 H18 -2.3426 -3.0183 0.2097 H 1 UNK 0.0491 51 H19 1.6917 1.4758 1.2478 H 1 UNK 0.0326 52 H20 1.3129 -1.3507 0.3447 H 1 UNK 0.0277 53 H21 0.7143 -1.1449 2.0587 H 1 UNK 0.0277 54 H22 1.4592 0.8282 1.1981 H 1 UNK 0.0600 55 H23 3.0225 -0.4337 2.2840 H 1 UNK 0.0272 56 H24 3.0589 1.3412 2.1530 H 1 UNK 0.0272 57 H25 4.5802 0.1545 -0.2747 H 1 UNK 0.0329 58 H26 3.7936 -1.6615 0.6360 H 1 UNK 0.0668 59 H27 4.8156 2.0619 0.7349 H 1 UNK 0.0269 60 H28 3.4824 1.9418 -0.5003 H 1 UNK 0.0269 61 H29 1.3525 4.8618 0.9222 H 1 UNK 0.0524 62 H30 -0.1220 4.0701 1.4242 H 1 UNK 0.0524 63 H31 0.3967 3.9759 -0.2417 H 1 UNK 0.0524 64 H32 4.6338 -1.4806 -0.2363 H 1 UNK 0.0494 65 H33 6.1417 1.9611 -0.7808 H 1 UNK 0.0266 66 H34 4.7243 1.8367 -1.9287 H 1 UNK 0.0266 67 H35 5.4426 0.1510 -2.6080 H 1 UNK 0.0280 68 H36 6.7331 0.1763 -1.3132 H 1 UNK 0.0280 @BOND 1 1 29 1 2 2 26 1 3 3 12 1 4 4 22 1 5 4 28 1 6 5 20 2 7 6 25 ar 8 7 25 ar 9 8 9 1 10 8 11 1 11 8 16 1 12 9 10 1 13 9 12 1 14 10 14 1 15 10 15 1 16 11 13 1 17 11 17 1 18 13 20 1 19 13 21 1 20 16 18 1 21 17 22 1 22 18 20 1 23 18 25 1 24 19 21 1 25 19 22 1 26 19 23 1 27 23 24 1 28 24 26 1 29 24 27 1 30 26 29 1 31 27 30 1 32 29 31 1 33 30 31 1 34 3 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 11 36 1 39 12 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 15 45 1 48 16 46 1 49 16 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 21 52 1 55 21 53 1 56 22 54 1 57 23 55 1 58 23 56 1 59 24 57 1 60 26 58 1 61 27 59 1 62 27 60 1 63 28 61 1 64 28 62 1 65 28 63 1 66 29 64 1 67 30 65 1 68 30 66 1 69 31 67 1 70 31 68 1 @MOLECULE FDBD01682 108 111 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1535 -10.9214 -0.3051 C.3 1 UNK -0.0603 2 C1 -0.2557 -10.2847 1.6834 C.3 1 UNK -0.0603 3 C2 -1.8903 11.4255 -0.5668 C.3 1 UNK -0.0603 4 C3 -0.4389 11.0595 1.4587 C.3 1 UNK -0.0603 5 C4 -4.4134 -7.1472 -0.8566 C.3 1 UNK 0.0834 6 C5 3.3838 7.4769 -0.0037 C.3 1 UNK 0.0834 7 C6 4.1303 -8.5395 -1.6050 C.3 1 UNK -0.0350 8 C7 -4.6847 8.8213 -1.5038 C.3 1 UNK -0.0350 9 C8 4.7064 -8.0024 -0.2770 C.3 1 UNK -0.0258 10 C9 -5.1468 8.3264 -0.1161 C.3 1 UNK -0.0258 11 C10 -0.2334 -1.6722 0.1579 C.ar 1 UNK -0.0534 12 C11 1.7208 -0.2559 0.2011 C.ar 1 UNK -0.0534 13 C12 0.0106 2.0901 0.2543 C.ar 1 UNK -0.0534 14 C13 -1.9295 0.6622 0.1025 C.ar 1 UNK -0.0534 15 C14 0.5824 -2.8062 0.1934 C.ar 1 UNK -0.0519 16 C15 2.5388 -1.3879 0.2327 C.ar 1 UNK -0.0519 17 C16 -0.8162 3.2166 0.2884 C.ar 1 UNK -0.0519 18 C17 -2.7577 1.7863 0.1333 C.ar 1 UNK -0.0519 19 C18 2.6072 -8.6792 -1.4180 C.3 1 UNK 0.0155 20 C19 -3.1576 9.0148 -1.4292 C.3 1 UNK 0.0155 21 C20 4.2377 -3.8465 0.3390 C.ar 1 UNK 0.0293 22 C21 -4.4933 4.1935 0.2495 C.ar 1 UNK 0.0293 23 C22 -0.0873 -10.1347 0.1588 C.3 1 UNK -0.0155 24 C23 -0.5850 10.7900 -0.0516 C.3 1 UNK -0.0155 25 C24 0.3298 -0.3927 0.1778 C.ar 1 UNK -0.0178 26 C25 -0.5415 0.8076 0.1774 C.ar 1 UNK -0.0178 27 C26 1.9713 -2.6650 0.2448 C.ar 1 UNK 0.0019 28 C27 -2.2046 3.0649 0.2412 C.ar 1 UNK 0.0019 29 C28 2.8407 -3.8616 0.3148 C.ar 1 UNK 0.0889 30 C29 -3.0981 4.2440 0.3069 C.ar 1 UNK 0.0889 31 C30 3.5227 -7.4455 0.5374 C.3 1 UNK 0.0839 32 C31 -3.8937 7.7994 0.6095 C.3 1 UNK 0.0839 33 C32 -0.0372 -8.6408 -0.2509 C.3 1 UNK 0.1357 34 C33 -0.4860 9.2737 -0.3575 C.3 1 UNK 0.1357 35 C34 3.5141 -5.9223 0.4445 C.ar 1 UNK 0.1284 36 C35 -3.8334 6.2810 0.4693 C.ar 1 UNK 0.1284 37 C36 1.1483 -7.9796 0.4171 C.2 1 UNK 0.2412 38 C37 -1.5807 8.5321 0.3778 C.2 1 UNK 0.2412 39 C38 -2.3079 -8.3955 -0.3503 C.2 1 UNK 0.3839 40 C39 1.7965 9.2547 -0.4956 C.2 1 UNK 0.3839 41 N 4.6070 -5.1397 0.4205 N.ar 1 UNK -0.3462 42 N1 -4.9015 5.4726 0.3554 N.ar 1 UNK -0.3462 43 N2 2.4243 -5.1403 0.3699 N.ar 1 UNK -0.2306 44 N3 -2.7196 5.5298 0.4336 N.ar 1 UNK -0.2306 45 N4 -1.2395 -7.9587 0.1986 N.2 1 UNK -0.2035 46 N5 0.7891 8.7689 0.1236 N.2 1 UNK -0.2035 47 N6 2.3834 -8.0353 -0.1398 N.am 1 UNK -0.2897 48 N7 -2.8336 8.4530 -0.1340 N.am 1 UNK -0.2897 49 O 0.9529 -7.4021 1.4752 O.2 1 UNK -0.2732 50 O1 -1.2968 8.0156 1.4474 O.2 1 UNK -0.2732 51 O2 -2.3469 -9.3164 -1.2006 O.2 1 UNK -0.4658 52 O3 1.7223 10.0789 -1.4379 O.2 1 UNK -0.4658 53 O4 -3.5161 -7.8060 0.0254 O.2 1 UNK -0.4532 54 O5 3.0585 8.8493 -0.0972 O.2 1 UNK -0.4532 55 Cl 17.7214 2.0565 -0.0840 Cl 1 UNK -0.1454 56 Cl1 -0.4416 -24.6807 -0.4075 Cl 1 UNK -0.1454 57 H 1.0649 -11.9419 0.0040 H 1 UNK 0.0233 58 H1 2.0315 -10.4919 0.1303 H 1 UNK 0.0233 59 H2 1.2259 -10.8768 -1.3717 H 1 UNK 0.0233 60 H3 -0.2872 -11.3234 1.9383 H 1 UNK 0.0233 61 H4 -1.1668 -9.8145 1.9896 H 1 UNK 0.0233 62 H5 0.5700 -9.8203 2.1808 H 1 UNK 0.0233 63 H6 -1.8987 12.4680 -0.3261 H 1 UNK 0.0233 64 H7 -2.7274 10.9459 -0.1040 H 1 UNK 0.0233 65 H8 -1.9515 11.3040 -1.6281 H 1 UNK 0.0233 66 H9 -0.5108 12.1112 1.6419 H 1 UNK 0.0233 67 H10 0.5127 10.7033 1.7942 H 1 UNK 0.0233 68 H11 -1.2171 10.5511 1.9886 H 1 UNK 0.0233 69 H12 -5.2579 -6.7901 -0.3051 H 1 UNK 0.0661 70 H13 -4.7427 -7.8335 -1.6085 H 1 UNK 0.0661 71 H14 -3.9156 -6.3216 -1.3207 H 1 UNK 0.0661 72 H15 4.3988 7.3721 0.3183 H 1 UNK 0.0661 73 H16 3.2642 7.0159 -0.9619 H 1 UNK 0.0661 74 H17 2.7347 7.0038 0.7032 H 1 UNK 0.0661 75 H18 4.5606 -9.4924 -1.8324 H 1 UNK 0.0281 76 H19 4.3542 -7.8743 -2.4126 H 1 UNK 0.0281 77 H20 -5.1614 9.7497 -1.7401 H 1 UNK 0.0281 78 H21 -4.9429 8.1157 -2.2657 H 1 UNK 0.0281 79 H22 5.4157 -7.2254 -0.4721 H 1 UNK 0.0288 80 H23 5.2083 -8.7785 0.2622 H 1 UNK 0.0288 81 H24 -5.8661 7.5419 -0.2257 H 1 UNK 0.0288 82 H25 -5.6077 9.1165 0.4390 H 1 UNK 0.0288 83 H26 -1.2589 -1.7799 0.1167 H 1 UNK 0.0624 84 H27 2.1450 0.6849 0.1949 H 1 UNK 0.0624 85 H28 1.0356 2.2057 0.2861 H 1 UNK 0.0624 86 H29 -2.3441 -0.2796 0.0241 H 1 UNK 0.0624 87 H30 0.1592 -3.7473 0.1817 H 1 UNK 0.0624 88 H31 3.5651 -1.2808 0.2472 H 1 UNK 0.0624 89 H32 -0.4016 4.1597 0.3484 H 1 UNK 0.0624 90 H33 -3.7818 1.6722 0.0762 H 1 UNK 0.0624 91 H34 2.3148 -9.7080 -1.3883 H 1 UNK 0.0465 92 H35 2.0399 -8.2478 -2.2161 H 1 UNK 0.0465 93 H36 -2.8963 10.0513 -1.4775 H 1 UNK 0.0465 94 H37 -2.6292 8.5549 -2.2380 H 1 UNK 0.0465 95 H38 4.8553 -3.0205 0.3023 H 1 UNK 0.0829 96 H39 -5.0853 3.3543 0.1476 H 1 UNK 0.0829 97 H40 -0.9393 -10.5510 -0.3369 H 1 UNK 0.0321 98 H41 0.2248 11.2496 -0.5787 H 1 UNK 0.0321 99 H42 3.5453 -7.6733 1.5826 H 1 UNK 0.0581 100 H43 -3.8519 7.9971 1.6602 H 1 UNK 0.0581 101 H44 0.0424 -8.5804 -1.3162 H 1 UNK 0.0646 102 H45 -0.5796 9.1272 -1.4133 H 1 UNK 0.0646 103 H46 5.5363 -5.4626 0.4570 H 1 UNK 0.1666 104 H47 -5.8398 5.7704 0.3502 H 1 UNK 0.1666 105 H48 -1.5545 -9.7341 -1.4755 H 1 UNK 0.2969 106 H49 0.8850 10.3765 -1.7351 H 1 UNK 0.2969 107 H50 19.0514 2.0565 -0.0840 H 1 UNK 0.1454 108 H51 0.8884 -24.6807 -0.4075 H 1 UNK 0.1454 @BOND 1 9 7 1 2 10 8 1 3 11 15 ar 4 12 16 ar 5 17 13 ar 6 18 14 ar 7 19 7 1 8 20 8 1 9 23 1 1 10 23 2 1 11 24 3 1 12 24 4 1 13 25 11 ar 14 25 12 ar 15 13 26 ar 16 14 26 ar 17 26 25 1 18 15 27 ar 19 16 27 ar 20 28 17 ar 21 28 18 ar 22 29 21 ar 23 27 29 1 24 30 22 ar 25 30 28 1 26 31 9 1 27 35 31 1 28 32 10 1 29 32 36 1 30 33 23 1 31 33 45 1 32 34 24 1 33 46 34 1 34 37 33 1 35 34 38 1 36 39 51 1 37 40 52 1 38 21 41 ar 39 35 41 ar 40 42 22 ar 41 36 42 ar 42 29 43 ar 43 43 35 ar 44 44 30 ar 45 36 44 ar 46 45 39 2 47 40 46 2 48 47 19 1 49 31 47 1 50 47 37 am 51 48 20 1 52 48 32 1 53 38 48 am 54 37 49 2 55 38 50 2 56 53 5 1 57 39 53 1 58 54 6 1 59 54 40 1 60 1 57 1 61 1 58 1 62 1 59 1 63 2 60 1 64 2 61 1 65 2 62 1 66 3 63 1 67 3 64 1 68 3 65 1 69 4 66 1 70 4 67 1 71 4 68 1 72 5 69 1 73 5 70 1 74 5 71 1 75 6 72 1 76 6 73 1 77 6 74 1 78 7 75 1 79 7 76 1 80 8 77 1 81 8 78 1 82 9 79 1 83 9 80 1 84 10 81 1 85 10 82 1 86 11 83 1 87 12 84 1 88 13 85 1 89 14 86 1 90 15 87 1 91 16 88 1 92 17 89 1 93 18 90 1 94 19 91 1 95 19 92 1 96 20 93 1 97 20 94 1 98 21 95 1 99 22 96 1 100 23 97 1 101 24 98 1 102 31 99 1 103 32 100 1 104 33 101 1 105 34 102 1 106 41 103 1 107 42 104 1 108 51 105 1 109 52 106 1 110 55 107 1 111 56 108 1 @MOLECULE FDBD01684 13 11 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 25.0118 -21.1520 0.7272 Na 1 UNK 0.0000 2 S 25.2272 -18.2808 -0.2486 S.3 1 UNK 0.0000 3 O 24.4636 -18.5342 0.9576 O.2 1 UNK 0.0000 4 C 27.0010 -18.2497 0.1487 C.3 1 UNK 0.0000 5 C1 27.3846 -19.6005 0.7816 C.3 1 UNK 0.0000 6 S1 27.7049 -20.7834 -0.5602 S.3 1 UNK 0.0000 7 O1 24.8386 -16.9980 -0.8012 O.2 1 UNK 0.0000 8 O2 24.9572 -19.3256 -1.2253 O.3 1 UNK -1.0000 9 H 27.2022 -17.4576 0.8393 H 1 UNK 0.0000 10 H1 27.5728 -18.0864 -0.7408 H 1 UNK 0.0000 11 H2 26.5817 -19.9551 1.3935 H 1 UNK 0.0000 12 H3 28.2558 -19.4890 1.3927 H 1 UNK 0.0000 13 H4 26.5887 -20.9131 -1.3263 H 1 UNK 0.0000 @BOND 1 2 3 2 2 2 4 1 3 2 7 2 4 2 8 1 5 4 5 1 6 5 6 1 7 4 9 1 8 4 10 1 9 5 11 1 10 5 12 1 11 6 13 1 @MOLECULE FDBD01685 5 3 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 0.2847 0.6653 -0.0012 Na 1 UNK 0.0000 2 O 2.1594 -1.2504 0.0026 O.2 1 UNK 0.0000 3 N 3.1128 -0.3068 0.0007 N.2 1 UNK 0.0000 4 O1 2.9514 0.8924 -0.0016 O.2 1 UNK 0.0000 5 H 2.3972 -2.1567 0.0043 H 1 UNK 0.0000 @BOND 1 2 3 1 2 3 4 2 3 2 5 1 @MOLECULE FDBD01686 130 129 0 0 0 SMALL USER_CHARGES @ATOM 1 C -5.0080 -9.8528 1.0182 C.3 1 UNK -0.0064 2 C1 -4.1924 -9.2037 -0.1192 C.3 1 UNK 0.0947 3 O -4.3965 -7.7874 -0.1301 O.3 1 UNK -0.3221 4 P -5.8216 -7.1340 -0.4522 P.3 1 UNK 0.2128 5 O1 -5.6815 -5.5413 -0.4556 O.3 1 UNK -0.3236 6 C2 -5.2556 -4.8627 0.7288 C.3 1 UNK 0.0951 7 C3 -5.2610 -3.3408 0.4832 C.3 1 UNK 0.1604 8 C4 -4.0880 -2.9692 -0.4452 C.3 1 UNK 0.1315 9 O2 -3.6330 -1.6360 -0.1676 O.3 1 UNK -0.4608 10 C5 -4.3977 -0.6961 -0.7366 C.2 1 UNK 0.3072 11 C6 -3.9871 0.7169 -0.4408 C.3 1 UNK 0.0449 12 C7 -2.6590 1.0395 -1.1507 C.3 1 UNK -0.0430 13 C8 -1.4775 0.5809 -0.2761 C.3 1 UNK -0.0526 14 C9 -0.1558 0.8635 -1.0138 C.3 1 UNK -0.0530 15 C10 1.0264 0.4481 -0.1193 C.3 1 UNK -0.0531 16 C11 2.3495 0.7477 -0.8473 C.3 1 UNK -0.0531 17 C12 3.5293 0.3960 0.0771 C.3 1 UNK -0.0531 18 C13 4.8550 0.7142 -0.6382 C.3 1 UNK -0.0531 19 C14 6.0290 0.4204 0.3134 C.3 1 UNK -0.0531 20 C15 7.3571 0.7550 -0.3900 C.3 1 UNK -0.0531 21 C16 8.5233 0.5106 0.5848 C.3 1 UNK -0.0531 22 C17 9.8546 0.8414 -0.1140 C.3 1 UNK -0.0531 23 C18 11.0156 0.6348 0.8760 C.3 1 UNK -0.0533 24 C19 12.3488 0.9493 0.1728 C.3 1 UNK -0.0559 25 C20 13.5105 0.7576 1.1651 C.3 1 UNK -0.0653 26 N -5.8776 -10.9351 0.5265 N.4 1 UNK 0.2385 27 O3 -6.2886 -7.5908 -1.7917 O.2 1 UNK -0.5172 28 O4 -6.4957 -2.9368 -0.1260 O.3 1 UNK -0.4555 29 C21 -7.5339 -2.9938 0.7154 C.2 1 UNK 0.3075 30 C22 -8.8485 -2.5704 0.1242 C.3 1 UNK 0.0450 31 C23 -8.7041 -1.2311 -0.6267 C.3 1 UNK -0.0430 32 C24 -8.0689 -0.1655 0.2867 C.3 1 UNK -0.0526 33 C25 -7.5676 1.0059 -0.5762 C.3 1 UNK -0.0530 34 C26 -6.7704 1.9835 0.3052 C.3 1 UNK -0.0531 35 C27 -6.1787 3.0945 -0.5806 C.3 1 UNK -0.0531 36 C28 -5.3979 4.0871 0.2991 C.3 1 UNK -0.0531 37 C29 -4.9667 5.2913 -0.5571 C.3 1 UNK -0.0531 38 C30 -4.4273 6.4044 0.3593 C.3 1 UNK -0.0531 39 C31 -4.2083 7.6822 -0.4707 C.3 1 UNK -0.0531 40 C32 -3.8116 8.8392 0.4640 C.3 1 UNK -0.0531 41 C33 -3.6853 10.1350 -0.3575 C.3 1 UNK -0.0531 42 C34 -3.3017 11.2986 0.5747 C.3 1 UNK -0.0533 43 C35 -3.1807 12.5938 -0.2490 C.3 1 UNK -0.0559 44 C36 -2.7749 13.7550 0.6772 C.3 1 UNK -0.0653 45 O5 -7.4538 -3.3451 1.8826 O.2 1 UNK -0.2508 46 O6 -5.3624 -0.9298 -1.4484 O.2 1 UNK -0.2509 47 C37 -6.6311 -11.4814 1.6641 C.3 1 UNK -0.0417 48 C38 -5.0724 -12.0131 -0.0678 C.3 1 UNK -0.0417 49 C39 -6.8336 -10.4289 -0.4704 C.3 1 UNK -0.0417 50 O7 -6.8850 -7.5672 0.6622 O.3 1 UNK -0.4373 51 H -5.6168 -9.1026 1.4781 H 1 UNK 0.0838 52 H1 -4.3188 -10.2757 1.7189 H 1 UNK 0.0838 53 H2 -4.5063 -9.6129 -1.0567 H 1 UNK 0.0618 54 H3 -3.1534 -9.4047 0.0387 H 1 UNK 0.0618 55 H4 -4.2657 -5.1787 0.9838 H 1 UNK 0.0602 56 H5 -5.9238 -5.0955 1.5314 H 1 UNK 0.0602 57 H6 -5.1571 -2.8381 1.4220 H 1 UNK 0.0792 58 H7 -4.4124 -3.0262 -1.4632 H 1 UNK 0.0736 59 H8 -3.2823 -3.6530 -0.2772 H 1 UNK 0.0736 60 H9 -3.8623 0.8359 0.6152 H 1 UNK 0.0377 61 H10 -4.7452 1.3841 -0.7943 H 1 UNK 0.0377 62 H11 -2.5910 2.0946 -1.3154 H 1 UNK 0.0270 63 H12 -2.6252 0.5262 -2.0889 H 1 UNK 0.0270 64 H13 -1.5618 -0.4683 -0.0837 H 1 UNK 0.0265 65 H14 -1.4907 1.1146 0.6512 H 1 UNK 0.0265 66 H15 -0.0865 1.9081 -1.2351 H 1 UNK 0.0265 67 H16 -0.1283 0.3046 -1.9258 H 1 UNK 0.0265 68 H17 0.9640 -0.5992 0.0910 H 1 UNK 0.0265 69 H18 0.9909 0.9983 0.7977 H 1 UNK 0.0265 70 H19 2.3910 1.7865 -1.1004 H 1 UNK 0.0265 71 H20 2.4075 0.1625 -1.7412 H 1 UNK 0.0265 72 H21 3.4953 -0.6460 0.3180 H 1 UNK 0.0265 73 H22 3.4620 0.9725 0.9760 H 1 UNK 0.0265 74 H23 4.8714 1.7468 -0.9181 H 1 UNK 0.0265 75 H24 4.9439 0.1079 -1.5154 H 1 UNK 0.0265 76 H25 6.0192 -0.6151 0.5826 H 1 UNK 0.0265 77 H26 5.9318 1.0194 1.1947 H 1 UNK 0.0265 78 H27 7.3529 1.7813 -0.6925 H 1 UNK 0.0265 79 H28 7.4735 0.1322 -1.2523 H 1 UNK 0.0265 80 H29 8.5252 -0.5154 0.8884 H 1 UNK 0.0265 81 H30 8.4066 1.1369 1.4445 H 1 UNK 0.0265 82 H31 9.8422 1.8596 -0.4425 H 1 UNK 0.0265 83 H32 9.9853 0.1973 -0.9583 H 1 UNK 0.0265 84 H33 11.0207 -0.3806 1.2134 H 1 UNK 0.0265 85 H34 10.8909 1.2876 1.7146 H 1 UNK 0.0265 86 H35 12.3391 1.9616 -0.1737 H 1 UNK 0.0263 87 H36 12.4777 0.2887 -0.6590 H 1 UNK 0.0263 88 H37 13.3817 1.4182 1.9970 H 1 UNK 0.0230 89 H38 14.4369 0.9761 0.6762 H 1 UNK 0.0230 90 H39 13.5202 -0.2547 1.5117 H 1 UNK 0.0230 91 H40 -9.5662 -2.4568 0.9096 H 1 UNK 0.0377 92 H41 -9.1706 -3.3195 -0.5686 H 1 UNK 0.0377 93 H42 -9.6714 -0.8962 -0.9384 H 1 UNK 0.0270 94 H43 -8.0724 -1.3781 -1.4777 H 1 UNK 0.0270 95 H44 -7.2466 -0.5951 0.8197 H 1 UNK 0.0265 96 H45 -8.7968 0.1888 0.9863 H 1 UNK 0.0265 97 H46 -8.4038 1.5149 -1.0081 H 1 UNK 0.0265 98 H47 -6.9378 0.6321 -1.3563 H 1 UNK 0.0265 99 H48 -5.9787 1.4580 0.7971 H 1 UNK 0.0265 100 H49 -7.4174 2.4152 1.0400 H 1 UNK 0.0265 101 H50 -6.9701 3.6094 -1.0840 H 1 UNK 0.0265 102 H51 -5.5193 2.6622 -1.3040 H 1 UNK 0.0265 103 H52 -4.5312 3.6046 0.7004 H 1 UNK 0.0265 104 H53 -6.0201 4.4217 1.1027 H 1 UNK 0.0265 105 H54 -5.8084 5.6581 -1.1066 H 1 UNK 0.0265 106 H55 -4.2004 4.9880 -1.2396 H 1 UNK 0.0265 107 H56 -3.4984 6.0942 0.7904 H 1 UNK 0.0265 108 H57 -5.1320 6.5997 1.1404 H 1 UNK 0.0265 109 H58 -5.1126 7.9330 -0.9848 H 1 UNK 0.0265 110 H59 -3.4276 7.5154 -1.1832 H 1 UNK 0.0265 111 H60 -2.8737 8.6177 0.9290 H 1 UNK 0.0265 112 H61 -4.5602 8.9640 1.2183 H 1 UNK 0.0265 113 H62 -4.6208 10.3502 -0.8301 H 1 UNK 0.0265 114 H63 -2.9285 10.0117 -1.1038 H 1 UNK 0.0265 115 H64 -2.3645 11.0855 1.0449 H 1 UNK 0.0265 116 H65 -4.0557 11.4202 1.3241 H 1 UNK 0.0265 117 H66 -4.1224 12.8148 -0.7065 H 1 UNK 0.0263 118 H67 -2.4369 12.4659 -1.0075 H 1 UNK 0.0263 119 H68 -3.5187 13.8828 1.4357 H 1 UNK 0.0230 120 H69 -2.6908 14.6551 0.1048 H 1 UNK 0.0230 121 H70 -1.8332 13.5340 1.1347 H 1 UNK 0.0230 122 H71 -5.9479 -11.8540 2.3985 H 1 UNK 0.0778 123 H72 -7.2603 -12.2780 1.3257 H 1 UNK 0.0778 124 H73 -7.2336 -10.7100 2.0963 H 1 UNK 0.0778 125 H74 -4.3774 -12.3807 0.6579 H 1 UNK 0.0778 126 H75 -4.5378 -11.6341 -0.9137 H 1 UNK 0.0778 127 H76 -5.7163 -12.8086 -0.3800 H 1 UNK 0.0778 128 H77 -7.4189 -9.6448 -0.0373 H 1 UNK 0.0778 129 H78 -7.4779 -11.2241 -0.7826 H 1 UNK 0.0778 130 H79 -6.2994 -10.0496 -1.3164 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 26 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 27 2 7 4 50 1 8 5 6 1 9 6 7 1 10 7 8 1 11 7 28 1 12 8 9 1 13 9 10 1 14 10 11 1 15 10 46 2 16 11 12 1 17 12 13 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 23 1 28 23 24 1 29 24 25 1 30 26 47 1 31 26 48 1 32 26 49 1 33 28 29 1 34 29 30 1 35 29 45 2 36 30 31 1 37 31 32 1 38 32 33 1 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 1 43 37 38 1 44 38 39 1 45 39 40 1 46 40 41 1 47 41 42 1 48 42 43 1 49 43 44 1 50 1 51 1 51 1 52 1 52 2 53 1 53 2 54 1 54 6 55 1 55 6 56 1 56 7 57 1 57 8 58 1 58 8 59 1 59 11 60 1 60 11 61 1 61 12 62 1 62 12 63 1 63 13 64 1 64 13 65 1 65 14 66 1 66 14 67 1 67 15 68 1 68 15 69 1 69 16 70 1 70 16 71 1 71 17 72 1 72 17 73 1 73 18 74 1 74 18 75 1 75 19 76 1 76 19 77 1 77 20 78 1 78 20 79 1 79 21 80 1 80 21 81 1 81 22 82 1 82 22 83 1 83 23 84 1 84 23 85 1 85 24 86 1 86 24 87 1 87 25 88 1 88 25 89 1 89 25 90 1 90 30 91 1 91 30 92 1 92 31 93 1 93 31 94 1 94 32 95 1 95 32 96 1 96 33 97 1 97 33 98 1 98 34 99 1 99 34 100 1 100 35 101 1 101 35 102 1 102 36 103 1 103 36 104 1 104 37 105 1 105 37 106 1 106 38 107 1 107 38 108 1 108 39 109 1 109 39 110 1 110 40 111 1 111 40 112 1 112 41 113 1 113 41 114 1 114 42 115 1 115 42 116 1 116 43 117 1 117 43 118 1 118 44 119 1 119 44 120 1 120 44 121 1 121 47 122 1 122 47 123 1 123 47 124 1 124 48 125 1 125 48 126 1 126 48 127 1 127 49 128 1 128 49 129 1 129 49 130 1 @MOLECULE FDBD01687 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.2829 -3.6768 0.0000 I 1 UNK -0.0431 2 I1 -4.0359 0.3822 0.0007 I 1 UNK -0.0399 3 O -1.4543 2.3354 -0.0004 O.3 1 UNK -0.5036 4 N 1.2072 1.7928 0.0000 N.ar 1 UNK -0.2512 5 C 0.7506 -0.5734 -0.0001 C.ar 1 UNK 0.0171 6 C1 0.3285 0.7725 -0.0002 C.ar 1 UNK 0.1142 7 C2 -1.0398 1.0297 -0.0001 C.ar 1 UNK 0.1558 8 C3 -0.1943 -1.6135 0.0000 C.ar 1 UNK 0.0238 9 C4 2.1278 -0.8330 0.0001 C.ar 1 UNK -0.0500 10 C5 -1.9794 -0.0041 -0.0003 C.ar 1 UNK 0.0579 11 C6 -1.5565 -1.3275 -0.0002 C.ar 1 UNK -0.0312 12 C7 3.0356 0.2162 0.0002 C.ar 1 UNK -0.0430 13 C8 2.5277 1.4994 0.0002 C.ar 1 UNK 0.0284 14 H -0.8226 3.0275 -0.0003 H 1 UNK 0.2923 15 H1 2.4677 -1.8074 0.0002 H 1 UNK 0.0625 16 H2 -2.2480 -2.0936 -0.0003 H 1 UNK 0.0640 17 H3 4.0530 0.0434 0.0003 H 1 UNK 0.0633 18 H4 3.1975 2.2845 0.0004 H 1 UNK 0.0830 @BOND 1 1 8 1 2 2 10 1 3 3 7 1 4 4 6 ar 5 4 13 ar 6 5 6 ar 7 5 8 ar 8 5 9 ar 9 6 7 ar 10 7 10 ar 11 8 11 ar 12 9 12 ar 13 10 11 ar 14 12 13 ar 15 3 14 1 16 9 15 1 17 11 16 1 18 12 17 1 19 13 18 1 @MOLECULE FDBD01688 27 24 0 0 0 SMALL USER_CHARGES @ATOM 1 Ca 10.6916 -3.1147 1.4274 Ca 1 UNK 0.0000 2 C 6.1136 -1.9852 0.1894 C.3 1 UNK 0.0000 3 C1 7.5772 -2.3769 -0.1095 C.3 1 UNK 0.0000 4 C2 8.0090 -1.7238 -1.4409 C.3 1 UNK 0.0000 5 C3 5.9534 -0.5540 0.6247 C.2 1 UNK 0.0000 6 O 6.7109 0.3231 0.1283 O.co2 1 UNK -0.5000 7 O1 5.0665 -0.3035 1.4834 O.co2 1 UNK -0.5000 8 C4 7.6661 -3.8765 -0.2197 C.2 1 UNK 0.0000 9 O2 6.8247 -4.4697 -0.9475 O.co2 1 UNK -0.5000 10 O3 8.5663 -4.4761 0.4280 O.co2 1 UNK -0.5000 11 C5 9.3711 -2.1447 -1.9219 C.2 1 UNK 0.0000 12 O4 10.2233 -2.5424 -1.0828 O.co2 1 UNK -0.5000 13 O5 9.5899 -2.0876 -3.1611 O.co2 1 UNK -0.5000 14 O6 8.4153 -1.9066 0.9523 O.3 1 UNK 0.0000 15 N 13.6685 -4.2240 0.5113 N.pl3 1 UNK 0.0000 16 C6 15.1057 -4.0837 0.7438 C.1 1 UNK 0.0000 17 N1 16.2415 -3.9716 0.9298 N.1 1 UNK 0.0000 18 C7 12.8436 -4.9328 1.4660 C.3 1 UNK 0.0000 19 H 5.7454 -2.6196 0.9684 H 1 UNK 0.0000 20 H1 5.5640 -2.1010 -0.7214 H 1 UNK 0.0000 21 H2 8.0136 -0.6621 -1.3078 H 1 UNK 0.0000 22 H3 7.3082 -2.0460 -2.1825 H 1 UNK 0.0000 23 H4 8.3492 -0.9407 1.0128 H 1 UNK 0.0000 24 H5 13.2614 -3.8354 -0.2965 H 1 UNK 0.0000 25 H6 13.4527 -5.2825 2.2732 H 1 UNK 0.0000 26 H7 12.3767 -5.7664 0.9843 H 1 UNK 0.0000 27 H8 12.0915 -4.2735 1.8463 H 1 UNK 0.0000 @BOND 1 2 3 1 2 2 5 1 3 3 4 1 4 3 8 1 5 3 14 1 6 4 11 1 7 5 6 ar 8 5 7 ar 9 8 9 ar 10 8 10 ar 11 11 12 ar 12 11 13 ar 13 15 16 1 14 15 18 1 15 16 17 3 16 2 19 1 17 2 20 1 18 4 21 1 19 4 22 1 20 14 23 1 21 15 24 1 22 18 25 1 23 18 26 1 24 18 27 1 @MOLECULE FDBD01689 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7933 1.1139 -0.1034 O.3 1 UNK -0.3232 2 O1 0.5681 -1.2440 -0.1034 O.3 1 UNK -0.3232 3 O2 -1.3614 0.1301 -0.1027 O.3 1 UNK -0.3232 4 C 1.3446 -0.1285 0.3425 C.3 1 UNK 0.1623 5 C1 -0.5610 1.2289 0.3426 C.3 1 UNK 0.1623 6 C2 -0.7836 -1.1003 0.3427 C.3 1 UNK 0.1623 7 C3 2.7407 -0.2619 -0.2392 C.3 1 UNK -0.0134 8 C4 -1.1435 2.5042 -0.2395 C.3 1 UNK -0.0134 9 C5 -1.5972 -2.2423 -0.2396 C.3 1 UNK -0.0134 10 H 1.3539 -0.1294 1.4125 H 1 UNK 0.0909 11 H1 -0.5647 1.2379 1.4126 H 1 UNK 0.0909 12 H2 -0.7889 -1.1083 1.4127 H 1 UNK 0.0909 13 H3 2.6839 -0.2565 -1.3077 H 1 UNK 0.0278 14 H4 3.1779 -1.1813 0.0901 H 1 UNK 0.0278 15 H5 3.3441 0.5581 0.0900 H 1 UNK 0.0278 16 H6 -1.1200 2.4518 -1.3080 H 1 UNK 0.0278 17 H7 -0.5658 3.3427 0.0893 H 1 UNK 0.0278 18 H8 -2.1553 2.6170 0.0899 H 1 UNK 0.0278 19 H9 -1.5641 -2.1953 -1.3081 H 1 UNK 0.0278 20 H10 -2.6120 -2.1614 0.0897 H 1 UNK 0.0278 21 H11 -1.1888 -3.1751 0.0892 H 1 UNK 0.0278 @BOND 1 1 4 1 2 1 5 1 3 2 4 1 4 2 6 1 5 3 5 1 6 3 6 1 7 4 7 1 8 5 8 1 9 6 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBD01690 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4641 -0.8323 1.7016 O.3 1 UNK -0.3872 2 O1 3.2342 1.8720 0.2851 O.3 1 UNK -0.4526 3 O2 4.7901 0.0639 -0.0574 O.3 1 UNK -0.4526 4 C -3.9528 0.4673 -0.3268 C.3 1 UNK -0.0081 5 C1 -3.0606 -0.6240 0.3459 C.3 1 UNK 0.0785 6 C2 -5.4367 0.0503 -0.2360 C.3 1 UNK -0.0574 7 C3 -3.7919 1.8173 0.3997 C.3 1 UNK -0.0574 8 C4 -3.6064 0.6569 -1.8168 C.3 1 UNK -0.0574 9 C5 -1.5881 -0.3017 0.3833 C.2 1 UNK -0.0548 10 C6 -0.6464 -1.0943 -0.1531 C.2 1 UNK -0.0560 11 C7 0.8004 -0.8234 -0.1336 C.ar 1 UNK -0.0216 12 C8 1.2425 0.4750 0.0828 C.ar 1 UNK -0.0090 13 C9 2.6069 0.6797 0.0922 C.ar 1 UNK 0.1668 14 C10 1.6915 -1.8814 -0.3337 C.ar 1 UNK -0.0509 15 C11 3.4955 -0.3527 -0.1035 C.ar 1 UNK 0.1663 16 C12 3.0686 -1.6468 -0.3193 C.ar 1 UNK -0.0156 17 C13 4.6172 1.4741 0.1896 C.3 1 UNK 0.2332 18 H -4.4104 -1.0439 1.7284 H 1 UNK 0.2102 19 H1 -3.1997 -1.4902 -0.2667 H 1 UNK 0.0643 20 H2 -5.7059 -0.0888 0.7902 H 1 UNK 0.0236 21 H3 -5.5833 -0.8650 -0.7704 H 1 UNK 0.0236 22 H4 -6.0492 0.8157 -0.6648 H 1 UNK 0.0236 23 H5 -4.0304 1.6955 1.4356 H 1 UNK 0.0236 24 H6 -4.4522 2.5377 -0.0360 H 1 UNK 0.0236 25 H7 -2.7814 2.1557 0.3038 H 1 UNK 0.0236 26 H8 -3.7153 -0.2758 -2.3298 H 1 UNK 0.0236 27 H9 -2.5963 0.9980 -1.9075 H 1 UNK 0.0236 28 H10 -4.2671 1.3801 -2.2474 H 1 UNK 0.0236 29 H11 -1.2891 0.5719 0.8443 H 1 UNK 0.0598 30 H12 -0.9616 -1.9615 -0.6153 H 1 UNK 0.0621 31 H13 0.5799 1.2524 0.2301 H 1 UNK 0.0661 32 H14 1.3322 -2.8358 -0.4921 H 1 UNK 0.0625 33 H15 3.7428 -2.4144 -0.4649 H 1 UNK 0.0655 34 H16 5.1055 1.7200 1.1094 H 1 UNK 0.1166 35 H17 5.0398 1.9956 -0.6437 H 1 UNK 0.1166 @BOND 1 1 5 1 2 2 13 1 3 2 17 1 4 3 15 1 5 3 17 1 6 4 5 1 7 4 6 1 8 4 7 1 9 4 8 1 10 5 9 1 11 9 10 2 12 10 11 1 13 11 12 ar 14 11 14 ar 15 12 13 ar 16 13 15 ar 17 14 16 ar 18 15 16 ar 19 1 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 10 30 1 32 12 31 1 33 14 32 1 34 16 33 1 35 17 34 1 36 17 35 1 @MOLECULE FDBD01691 38 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8973 -1.4857 -1.2812 O.3 1 UNK -0.4564 2 O1 -1.1729 -1.7827 2.4091 O.2 1 UNK -0.2521 3 O2 3.1663 -1.1981 -0.9555 O.2 1 UNK -0.2511 4 N -0.3905 -0.1298 0.9247 N.am 1 UNK -0.2240 5 N1 0.9731 -1.0964 2.6078 N.am 1 UNK -0.3126 6 C 0.7876 -0.1409 -1.7391 C.3 1 UNK 0.1337 7 C1 -0.6308 0.1748 -2.1991 C.3 1 UNK 0.0157 8 C2 1.2247 0.8246 -0.6758 C.ar 1 UNK 0.0148 9 C3 -1.7497 0.2224 -1.1761 C.ar 1 UNK -0.0217 10 C4 0.6344 0.8097 0.5954 C.ar 1 UNK 0.0495 11 C5 -1.6387 0.0386 0.2205 C.ar 1 UNK 0.0461 12 C6 2.2365 1.7581 -0.9517 C.ar 1 UNK -0.0533 13 C7 -3.0343 0.4263 -1.7364 C.ar 1 UNK -0.0567 14 C8 1.0692 1.7230 1.5723 C.ar 1 UNK -0.0395 15 C9 -2.8264 0.0635 0.9885 C.ar 1 UNK -0.0396 16 C10 2.6594 2.6612 0.0231 C.ar 1 UNK -0.0613 17 C11 -0.2788 -1.0267 2.0175 C.2 1 UNK 0.3083 18 C12 2.0757 2.6437 1.2852 C.ar 1 UNK -0.0600 19 C13 -4.1863 0.4426 -0.9563 C.ar 1 UNK -0.0614 20 C14 -4.0814 0.2594 0.4108 C.ar 1 UNK -0.0600 21 C15 2.1513 -1.8806 -0.9210 C.2 1 UNK 0.3045 22 C16 2.1145 -3.3071 -0.4630 C.3 1 UNK 0.0333 23 H 1.1241 -1.6983 3.3721 H 1 UNK 0.1465 24 H1 1.7114 -0.5440 2.2629 H 1 UNK 0.1465 25 H2 1.4385 -0.0326 -2.5814 H 1 UNK 0.0789 26 H3 -0.8982 -0.5696 -2.9197 H 1 UNK 0.0353 27 H4 -0.5649 1.1836 -2.5496 H 1 UNK 0.0353 28 H5 2.6724 1.7761 -1.8870 H 1 UNK 0.0622 29 H6 -3.1186 0.5672 -2.7553 H 1 UNK 0.0621 30 H7 0.6392 1.7115 2.5104 H 1 UNK 0.0636 31 H8 -2.7626 -0.0676 2.0101 H 1 UNK 0.0636 32 H9 3.4048 3.3418 -0.1919 H 1 UNK 0.0618 33 H10 2.3871 3.3112 2.0080 H 1 UNK 0.0618 34 H11 -5.1096 0.5899 -1.3932 H 1 UNK 0.0618 35 H12 -4.9279 0.2676 1.0011 H 1 UNK 0.0618 36 H13 1.1125 -3.6768 -0.5280 H 1 UNK 0.0342 37 H14 2.4509 -3.3649 0.5511 H 1 UNK 0.0342 38 H15 2.7538 -3.8980 -1.0851 H 1 UNK 0.0342 @BOND 1 1 6 1 2 1 21 1 3 2 17 2 4 3 21 2 5 4 10 1 6 4 11 1 7 4 17 am 8 5 17 am 9 6 7 1 10 6 8 1 11 7 9 1 12 8 10 ar 13 8 12 ar 14 9 11 ar 15 9 13 ar 16 10 14 ar 17 11 15 ar 18 12 16 ar 19 13 19 ar 20 14 18 ar 21 15 20 ar 22 16 18 ar 23 19 20 ar 24 21 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 7 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @MOLECULE FDBD01692 49 49 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9910 2.0933 -1.5773 O.2 1 UNK -0.2758 2 O1 2.5118 -2.6858 -0.0421 O.3 1 UNK -0.4914 3 O2 4.8759 -2.0681 1.2831 O.3 1 UNK -0.5033 4 N 0.9129 2.6025 -0.3429 N.am 1 UNK -0.3112 5 C -2.6189 1.2153 1.0829 C.3 1 UNK -0.0492 6 C1 -2.6539 2.6856 0.6485 C.3 1 UNK -0.0445 7 C2 -4.0107 0.6158 1.3111 C.3 1 UNK -0.0347 8 C3 -1.2535 3.2782 0.4927 C.3 1 UNK 0.0240 9 C4 -4.0084 -1.6695 -0.6511 C.3 1 UNK -0.0286 10 C5 -3.9740 -0.8294 1.7175 C.2 1 UNK -0.0877 11 C6 -0.4488 2.5907 -0.5928 C.2 1 UNK 0.2133 12 C7 -3.9729 -1.8488 0.8454 C.2 1 UNK -0.0854 13 C8 1.8847 2.0146 -1.2359 C.3 1 UNK 0.0369 14 C9 2.6765 0.9279 -0.5677 C.ar 1 UNK -0.0266 15 C10 -5.2650 -2.3181 -1.2306 C.3 1 UNK -0.0592 16 C11 -2.7529 -2.2688 -1.2838 C.3 1 UNK -0.0592 17 C12 2.2260 -0.3915 -0.6121 C.ar 1 UNK -0.0116 18 C13 3.8629 1.2378 0.0973 C.ar 1 UNK -0.0534 19 C14 2.9619 -1.4011 0.0083 C.ar 1 UNK 0.1616 20 C15 4.5985 0.2282 0.7180 C.ar 1 UNK -0.0162 21 C16 4.1482 -1.0913 0.6734 C.ar 1 UNK 0.1585 22 C17 1.2908 -2.9178 -0.7418 C.3 1 UNK 0.0790 23 H 4.5807 -2.9570 1.2580 H 1 UNK 0.2923 24 H1 1.2343 3.0320 0.4826 H 1 UNK 0.1490 25 H2 -2.0650 1.1442 1.9956 H 1 UNK 0.0268 26 H3 -2.1624 0.6618 0.2891 H 1 UNK 0.0268 27 H4 -3.1861 3.2496 1.3858 H 1 UNK 0.0270 28 H5 -3.1375 2.7338 -0.3047 H 1 UNK 0.0270 29 H6 -4.5699 0.6993 0.4027 H 1 UNK 0.0307 30 H7 -4.4632 1.1600 2.1136 H 1 UNK 0.0307 31 H8 -0.7328 3.1768 1.4220 H 1 UNK 0.0358 32 H9 -1.3646 4.3052 0.2136 H 1 UNK 0.0358 33 H10 -4.0339 -0.6233 -0.8742 H 1 UNK 0.0338 34 H11 -3.9482 -1.0510 2.7251 H 1 UNK 0.0569 35 H12 -3.9462 -2.8100 1.2201 H 1 UNK 0.0572 36 H13 2.5569 2.7786 -1.5665 H 1 UNK 0.0512 37 H14 1.3572 1.5808 -2.0596 H 1 UNK 0.0512 38 H15 -5.2563 -3.3664 -1.0166 H 1 UNK 0.0235 39 H16 -5.2863 -2.1705 -2.2902 H 1 UNK 0.0235 40 H17 -6.1321 -1.8714 -0.7908 H 1 UNK 0.0235 41 H18 -2.7112 -3.3165 -1.0703 H 1 UNK 0.0235 42 H19 -1.8861 -1.7879 -0.8808 H 1 UNK 0.0235 43 H20 -2.7823 -2.1216 -2.3432 H 1 UNK 0.0235 44 H21 1.3482 -0.6207 -1.1040 H 1 UNK 0.0658 45 H22 4.1963 2.2139 0.1301 H 1 UNK 0.0622 46 H23 5.4760 0.4575 1.2103 H 1 UNK 0.0655 47 H24 1.0518 -3.9602 -0.7062 H 1 UNK 0.0660 48 H25 1.4001 -2.6116 -1.7612 H 1 UNK 0.0660 49 H26 0.5044 -2.3557 -0.2829 H 1 UNK 0.0660 @BOND 1 1 11 2 2 2 19 1 3 2 22 1 4 3 21 1 5 4 11 am 6 4 13 1 7 5 6 1 8 5 7 1 9 6 8 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 15 1 14 9 16 1 15 10 12 2 16 13 14 1 17 14 17 ar 18 14 18 ar 19 17 19 ar 20 18 20 ar 21 19 21 ar 22 20 21 ar 23 3 23 1 24 4 24 1 25 5 25 1 26 5 26 1 27 6 27 1 28 6 28 1 29 7 29 1 30 7 30 1 31 8 31 1 32 8 32 1 33 9 33 1 34 10 34 1 35 12 35 1 36 13 36 1 37 13 37 1 38 15 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 16 42 1 43 16 43 1 44 17 44 1 45 18 45 1 46 20 46 1 47 22 47 1 48 22 48 1 49 22 49 1 @MOLECULE FDBD01693 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.3676 -0.0661 1.0587 O.3 1 UNK -0.3870 2 O1 5.8590 -1.4160 -1.1024 O.2 1 UNK -0.2927 3 N -5.5218 -1.8842 -1.7716 N.1 1 UNK -0.1965 4 C -1.9270 0.2992 0.8891 C.3 1 UNK 0.0013 5 C1 -1.0829 0.7813 -0.3105 C.3 1 UNK -0.0264 6 C2 -3.2539 -0.0939 0.1687 C.3 1 UNK 0.0844 7 C3 0.2862 1.3515 0.0904 C.3 1 UNK -0.0156 8 C4 -2.0444 1.6805 -1.0821 C.3 1 UNK -0.0464 9 C5 -1.1422 -0.8327 1.5743 C.3 1 UNK -0.0410 10 C6 -3.4256 1.0260 -0.8918 C.3 1 UNK -0.0222 11 C7 1.0663 0.2824 0.8806 C.2 1 UNK -0.0627 12 C8 0.2666 -0.3766 2.0010 C.3 1 UNK -0.0303 13 C9 -2.2161 1.4171 1.9328 C.3 1 UNK -0.0566 14 C10 1.0322 1.8627 -1.1548 C.3 1 UNK -0.0422 15 C11 -3.2637 -1.4727 -0.5028 C.3 1 UNK 0.0641 16 C12 2.3629 -0.0047 0.6026 C.2 1 UNK -0.0442 17 C13 2.5111 2.0522 -0.8600 C.3 1 UNK -0.0268 18 C14 3.1030 0.7372 -0.4273 C.2 1 UNK -0.0409 19 C15 3.2128 -1.0283 1.3262 C.3 1 UNK -0.0205 20 C16 -4.5252 -1.6958 -1.2079 C.1 1 UNK 0.0654 21 C17 4.2494 0.2946 -0.9701 C.2 1 UNK -0.0158 22 C18 4.0119 -1.8871 0.3530 C.3 1 UNK 0.0139 23 C19 4.8090 -1.0267 -0.5961 C.2 1 UNK 0.1567 24 H -4.4010 0.7929 1.5081 H 1 UNK 0.2102 25 H1 -0.7379 -0.0015 -0.9532 H 1 UNK 0.0313 26 H2 0.1710 2.1981 0.7346 H 1 UNK 0.0349 27 H3 -1.7815 1.7131 -2.1188 H 1 UNK 0.0269 28 H4 -2.0229 2.6917 -0.7330 H 1 UNK 0.0269 29 H5 -1.0491 -1.6517 0.8920 H 1 UNK 0.0275 30 H6 -1.6779 -1.1233 2.4538 H 1 UNK 0.0275 31 H7 -4.1323 1.7523 -0.5483 H 1 UNK 0.0293 32 H8 -3.7892 0.6256 -1.8150 H 1 UNK 0.0293 33 H9 0.8089 -1.2328 2.3440 H 1 UNK 0.0310 34 H10 0.1373 0.3599 2.7664 H 1 UNK 0.0310 35 H11 -2.7621 2.2094 1.4648 H 1 UNK 0.0236 36 H12 -1.2913 1.7976 2.3133 H 1 UNK 0.0236 37 H13 -2.7936 1.0128 2.7377 H 1 UNK 0.0236 38 H14 0.6118 2.7997 -1.4552 H 1 UNK 0.0274 39 H15 0.9289 1.1395 -1.9366 H 1 UNK 0.0274 40 H16 -3.1409 -2.2283 0.2448 H 1 UNK 0.0446 41 H17 -2.4621 -1.5163 -1.2102 H 1 UNK 0.0446 42 H18 2.6305 2.7728 -0.0781 H 1 UNK 0.0313 43 H19 3.0112 2.3989 -1.7401 H 1 UNK 0.0313 44 H20 2.5742 -1.6627 1.9046 H 1 UNK 0.0317 45 H21 3.9035 -0.5047 1.9536 H 1 UNK 0.0317 46 H22 4.7475 0.8823 -1.6568 H 1 UNK 0.0655 47 H23 3.3376 -2.4978 -0.2102 H 1 UNK 0.0348 48 H24 4.6900 -2.4967 0.9128 H 1 UNK 0.0348 @BOND 1 1 6 1 2 2 23 2 3 3 20 3 4 4 5 1 5 4 6 1 6 4 9 1 7 4 13 1 8 5 7 1 9 5 8 1 10 6 10 1 11 6 15 1 12 7 11 1 13 7 14 1 14 8 10 1 15 9 12 1 16 11 12 1 17 11 16 2 18 14 17 1 19 15 20 1 20 16 18 1 21 16 19 1 22 17 18 1 23 18 21 2 24 19 22 1 25 21 23 1 26 22 23 1 27 1 24 1 28 5 25 1 29 7 26 1 30 8 27 1 31 8 28 1 32 9 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 19 45 1 49 21 46 1 50 22 47 1 51 22 48 1 @MOLECULE FDBD01694 57 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.7220 -0.0712 -0.5752 O.2 1 UNK -0.2971 2 O1 6.1862 0.6549 0.7974 O.2 1 UNK -0.2927 3 C -2.2972 0.3194 -0.1367 C.3 1 UNK -0.0166 4 C1 -1.3748 -0.8921 0.1644 C.3 1 UNK -0.0282 5 C2 0.0085 -0.7622 -0.4931 C.3 1 UNK -0.0154 6 C3 -3.6177 -0.1465 0.5636 C.3 1 UNK 0.0315 7 C4 0.6936 0.5143 0.0750 C.3 1 UNK -0.0251 8 C5 -1.6159 1.5838 0.4164 C.3 1 UNK -0.0462 9 C6 -2.2505 -2.0901 -0.1869 C.3 1 UNK -0.0482 10 C7 -0.1901 1.7679 -0.1419 C.3 1 UNK -0.0483 11 C8 -3.6677 -1.6692 0.2446 C.3 1 UNK -0.0401 12 C9 2.1780 0.6353 -0.4204 C.3 1 UNK -0.0029 13 C10 -2.5478 0.5191 -1.6639 C.3 1 UNK -0.0584 14 C11 0.8860 -1.9665 -0.2875 C.2 1 UNK -0.0772 15 C12 -3.6624 0.0753 2.0850 C.3 1 UNK -0.0523 16 C13 2.9468 -0.6369 0.0019 C.2 1 UNK -0.0353 17 C14 -4.8432 0.5462 0.0245 C.2 1 UNK 0.1367 18 C15 2.8280 1.8825 0.2400 C.3 1 UNK -0.0363 19 C16 2.2110 -1.9168 -0.0512 C.2 1 UNK -0.0503 20 C17 2.2606 0.7803 -1.9590 C.3 1 UNK -0.0552 21 C18 4.3336 1.9592 0.0429 C.3 1 UNK 0.0107 22 C19 4.2284 -0.5845 0.4142 C.2 1 UNK -0.0153 23 C20 -4.9402 2.0295 0.2585 C.3 1 UNK -0.0055 24 C21 5.0027 0.6796 0.4624 C.2 1 UNK 0.1564 25 C22 2.9661 -3.2114 0.1250 C.3 1 UNK -0.0397 26 H -1.0544 -0.9869 1.1809 H 1 UNK 0.0312 27 H1 -0.1323 -0.6884 -1.5512 H 1 UNK 0.0349 28 H2 0.7778 0.4287 1.1382 H 1 UNK 0.0315 29 H3 -1.5616 1.5079 1.4823 H 1 UNK 0.0271 30 H4 -2.1985 2.4295 0.1158 H 1 UNK 0.0271 31 H5 -1.9343 -2.9603 0.3495 H 1 UNK 0.0269 32 H6 -2.1987 -2.3422 -1.2255 H 1 UNK 0.0269 33 H7 -0.2546 1.9658 -1.1915 H 1 UNK 0.0269 34 H8 0.2638 2.5826 0.3827 H 1 UNK 0.0269 35 H9 -4.3626 -1.8553 -0.5474 H 1 UNK 0.0275 36 H10 -3.9857 -2.2267 1.1008 H 1 UNK 0.0275 37 H11 -3.0218 -0.3525 -2.0645 H 1 UNK 0.0235 38 H12 -1.6136 0.6774 -2.1609 H 1 UNK 0.0235 39 H13 -3.1799 1.3694 -1.8134 H 1 UNK 0.0235 40 H14 0.4412 -2.8967 -0.3306 H 1 UNK 0.0578 41 H15 -2.8145 -0.3937 2.5389 H 1 UNK 0.0239 42 H16 -4.5603 -0.3508 2.4813 H 1 UNK 0.0239 43 H17 -3.6435 1.1247 2.2932 H 1 UNK 0.0239 44 H18 2.6252 1.8538 1.2902 H 1 UNK 0.0278 45 H19 2.4050 2.7445 -0.2322 H 1 UNK 0.0278 46 H20 1.8149 -0.0750 -2.4223 H 1 UNK 0.0238 47 H21 3.2860 0.8529 -2.2559 H 1 UNK 0.0238 48 H22 1.7380 1.6633 -2.2626 H 1 UNK 0.0238 49 H23 4.7219 2.7649 0.6302 H 1 UNK 0.0345 50 H24 4.5316 2.1203 -0.9962 H 1 UNK 0.0345 51 H25 4.6900 -1.4594 0.7084 H 1 UNK 0.0655 52 H26 -5.8487 2.3994 -0.1690 H 1 UNK 0.0306 53 H27 -4.1057 2.5182 -0.1995 H 1 UNK 0.0306 54 H28 -4.9352 2.2257 1.3103 H 1 UNK 0.0306 55 H29 2.2846 -4.0336 0.0589 H 1 UNK 0.0278 56 H30 3.4423 -3.2190 1.0832 H 1 UNK 0.0278 57 H31 3.7068 -3.2995 -0.6421 H 1 UNK 0.0278 @BOND 1 1 17 2 2 2 24 2 3 3 4 1 4 3 6 1 5 3 8 1 6 3 13 1 7 4 5 1 8 4 9 1 9 5 7 1 10 5 14 1 11 6 11 1 12 6 15 1 13 6 17 1 14 7 10 1 15 7 12 1 16 8 10 1 17 9 11 1 18 12 16 1 19 12 18 1 20 12 20 1 21 14 19 2 22 16 19 1 23 16 22 2 24 17 23 1 25 18 21 1 26 19 25 1 27 21 24 1 28 22 24 1 29 4 26 1 30 5 27 1 31 7 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 13 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 15 43 1 47 18 44 1 48 18 45 1 49 20 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 23 54 1 58 25 55 1 59 25 56 1 60 25 57 1 @MOLECULE FDBD01695 21 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.2506 -0.2885 -0.7503 C.3 1 UNK 0.0000 2 C1 -1.6134 -0.9996 -0.6187 C.3 1 UNK 0.0000 3 C2 -1.8560 -1.4892 0.7811 C.2 1 UNK 0.0000 4 C3 -0.2679 0.9803 0.0631 C.2 1 UNK 0.0000 5 C4 0.8723 -1.2469 -0.2975 C.3 1 UNK 0.0000 6 C5 2.2259 -0.6090 -0.4205 C.2 1 UNK 0.0000 7 O -0.0474 0.0282 -2.1311 O.3 1 UNK 0.0000 8 O1 -2.3699 -0.6916 1.6099 O.co2 1 UNK -0.5000 9 O2 -1.5446 -2.6795 1.0515 O.co2 1 UNK -0.5000 10 O3 2.8227 -0.6970 -1.5264 O.co2 1 UNK -0.5000 11 O4 2.7008 -0.0301 0.5926 O.co2 1 UNK -0.5000 12 O5 -0.5744 2.0564 -0.5173 O.co2 1 UNK -0.5000 13 O6 0.0494 0.9201 1.2813 O.co2 1 UNK -0.5000 14 K 0.4423 -1.3875 2.4139 K 1 UNK 0.0000 15 K1 1.8760 1.8696 -1.5384 K 1 UNK 0.0000 16 K2 -3.0787 1.2982 0.0080 K 1 UNK 0.0000 17 H -1.6334 -1.8357 -1.2861 H 1 UNK 0.0000 18 H1 -2.3807 -0.2944 -0.8614 H 1 UNK 0.0000 19 H2 0.8458 -2.1257 -0.9074 H 1 UNK 0.0000 20 H3 0.7095 -1.4910 0.7315 H 1 UNK 0.0000 21 H4 -0.7461 0.6306 -2.4309 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 7 1 5 2 3 1 6 3 8 ar 7 3 9 ar 8 4 12 ar 9 4 13 ar 10 5 6 1 11 6 10 ar 12 6 11 ar 13 2 17 1 14 2 18 1 15 5 19 1 16 5 20 1 17 7 21 1 @MOLECULE FDBD01696 10 7 0 0 0 SMALL USER_CHARGES @ATOM 1 O 3.5489 -0.6438 0.9813 O.2 1 UNK 0.0000 2 P 2.7628 0.2537 0.0889 P.3 1 UNK 0.0000 3 O1 3.4468 0.2987 -1.3568 O.3 1 UNK 0.0000 4 O2 1.2667 -0.2971 -0.0473 O.3 1 UNK 0.0000 5 O3 2.7324 1.7278 0.7101 O.3 1 UNK 0.0000 6 Na 1.6801 -2.4621 1.4218 Na 1 UNK 0.0000 7 Na1 -9.4280 0.7332 -0.5682 Na 1 UNK 0.0000 8 H 3.4654 -0.5949 -1.7337 H 1 UNK 0.0000 9 H1 1.2842 -1.1908 -0.4239 H 1 UNK 0.0000 10 H2 3.6390 2.0625 0.7930 H 1 UNK 0.0000 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 2 5 1 5 3 8 1 6 4 9 1 7 5 10 1 @MOLECULE FDBD01697 59 63 0 0 0 SMALL GASTEIGER @ATOM 1 S 9.7662 0.9579 0.3268 S.2 1 UNK -0.0966 2 O -3.8380 0.7730 1.0300 O.3 1 UNK -0.4917 3 O1 -10.6706 1.2281 -0.8993 O.2 1 UNK -0.2148 4 N 2.1478 0.5675 -0.4995 N.4 1 UNK 0.2374 5 N1 4.8766 -0.2252 -0.2087 N.pl3 1 UNK -0.3193 6 N2 -8.4586 1.0995 -0.2730 N.ar 1 UNK -0.1443 7 C 3.2309 1.5131 -0.7962 C.3 1 UNK -0.0158 8 C1 2.5500 -0.3252 0.5943 C.3 1 UNK -0.0158 9 C2 4.5040 0.7751 -1.2170 C.3 1 UNK 0.0525 10 C3 3.8010 -1.1242 0.2206 C.3 1 UNK 0.0525 11 C4 0.9218 1.2849 -0.1517 C.3 1 UNK -0.0317 12 C5 -0.2209 0.2991 0.0857 C.3 1 UNK -0.0094 13 C6 6.2037 -0.6677 -0.1808 C.ar 1 UNK 0.0383 14 C7 -1.5149 1.0289 0.4420 C.3 1 UNK -0.0138 15 C8 7.3042 0.2235 0.0359 C.ar 1 UNK 0.0102 16 C9 6.4834 -2.0394 -0.3717 C.ar 1 UNK -0.0400 17 C10 -2.6511 0.0542 0.7222 C.3 1 UNK 0.0898 18 C11 8.6058 -0.2874 0.0511 C.ar 1 UNK 0.0211 19 C12 7.3006 1.6422 0.2542 C.ar 1 UNK -0.0452 20 C13 7.7840 -2.5226 -0.3526 C.ar 1 UNK -0.0589 21 C14 8.8607 -1.6592 -0.1420 C.ar 1 UNK -0.0473 22 C15 8.5622 2.1605 0.4254 C.ar 1 UNK -0.0231 23 C16 -5.0265 0.1680 0.7143 C.ar 1 UNK 0.1268 24 C17 -6.1284 0.9486 0.3846 C.ar 1 UNK 0.0513 25 C18 -7.3346 0.3234 0.0634 C.ar 1 UNK 0.2131 26 C19 -5.1152 -1.2201 0.7268 C.ar 1 UNK -0.0190 27 C20 -7.4398 -1.0724 0.0716 C.ar 1 UNK 0.0462 28 C21 -6.3227 -1.8436 0.4052 C.ar 1 UNK -0.0449 29 C22 -8.7203 -1.6869 -0.2709 C.ar 1 UNK -0.0387 30 C23 -9.6849 0.5561 -0.6028 C.ar 1 UNK 0.4070 31 C24 -9.7765 -0.9295 -0.5880 C.ar 1 UNK 0.0535 32 H 1.9631 0.0066 -1.3312 H 1 UNK 0.2034 33 H1 -8.3665 2.0797 -0.2734 H 1 UNK 0.4475 34 H2 3.4365 2.0949 0.0779 H 1 UNK 0.0830 35 H3 2.9207 2.1444 -1.6025 H 1 UNK 0.0830 36 H4 1.7504 -1.0049 0.8028 H 1 UNK 0.0830 37 H5 2.7712 0.2701 1.4555 H 1 UNK 0.0830 38 H6 4.3337 0.2850 -2.1528 H 1 UNK 0.0516 39 H7 5.2997 1.4843 -1.3109 H 1 UNK 0.0516 40 H8 4.1286 -1.6836 1.0719 H 1 UNK 0.0516 41 H9 3.5607 -1.7853 -0.5857 H 1 UNK 0.0516 42 H10 0.6589 1.9435 -0.9530 H 1 UNK 0.0814 43 H11 1.0892 1.8456 0.7441 H 1 UNK 0.0814 44 H12 0.0438 -0.3549 0.8901 H 1 UNK 0.0318 45 H13 -0.3819 -0.2562 -0.8146 H 1 UNK 0.0318 46 H14 -1.7933 1.6606 -0.3755 H 1 UNK 0.0300 47 H15 -1.3414 1.6033 1.3279 H 1 UNK 0.0300 48 H16 5.7032 -2.6964 -0.5288 H 1 UNK 0.0636 49 H17 -2.8184 -0.5541 -0.1420 H 1 UNK 0.0696 50 H18 -2.3878 -0.5652 1.5540 H 1 UNK 0.0696 51 H19 6.4412 2.2130 0.2799 H 1 UNK 0.0629 52 H20 7.9571 -3.5299 -0.4954 H 1 UNK 0.0618 53 H21 9.8274 -2.0201 -0.1280 H 1 UNK 0.0629 54 H22 8.7574 3.1598 0.5938 H 1 UNK 0.0694 55 H23 -6.0557 1.9780 0.3773 H 1 UNK 0.0720 56 H24 -4.2898 -1.7884 0.9734 H 1 UNK 0.0654 57 H25 -6.3903 -2.8733 0.4138 H 1 UNK 0.0627 58 H26 -8.8109 -2.7149 -0.2682 H 1 UNK 0.0629 59 H27 -10.6718 -1.3839 -0.8269 H 1 UNK 0.0720 @BOND 1 1 18 ar 2 1 22 ar 3 2 17 1 4 2 23 1 5 3 30 2 6 4 7 1 7 4 8 1 8 4 11 1 9 5 9 1 10 5 10 1 11 5 13 1 12 6 25 ar 13 6 30 ar 14 7 9 1 15 8 10 1 16 11 12 1 17 12 14 1 18 13 15 ar 19 13 16 ar 20 14 17 1 21 15 18 ar 22 15 19 ar 23 16 20 ar 24 18 21 ar 25 19 22 ar 26 20 21 ar 27 23 24 ar 28 23 26 ar 29 24 25 ar 30 25 27 ar 31 26 28 ar 32 27 28 ar 33 27 29 ar 34 29 31 ar 35 30 31 ar 36 4 32 1 37 6 33 1 38 7 34 1 39 7 35 1 40 8 36 1 41 8 37 1 42 9 38 1 43 9 39 1 44 10 40 1 45 10 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 14 46 1 51 14 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 19 51 1 56 20 52 1 57 21 53 1 58 22 54 1 59 24 55 1 60 26 56 1 61 28 57 1 62 29 58 1 63 31 59 1 @MOLECULE FDBD01700 3 2 0 0 0 SMALL USER_CHARGES @ATOM 1 Cl -0.0948 -0.9325 -0.0002 Cl 1 UNK 0.0000 2 Cu 1.9521 -0.9324 -0.0002 Cu 1 UNK 0.0000 3 Cl1 3.9991 -0.9323 -0.0002 Cl 1 UNK 0.0000 @BOND 1 1 2 1 2 2 3 1 @MOLECULE FDBD01701 57 56 0 0 0 SMALL USER_CHARGES @ATOM 1 O -4.4803 -1.6162 -0.7993 O.co2 1 UNK -0.5000 2 C -3.9690 -2.4261 0.0192 C.2 1 UNK 0.0000 3 C1 -2.5463 -2.8496 -0.2082 C.3 1 UNK 0.0000 4 N -1.6533 -2.2182 0.7768 N.4 1 UNK 1.0000 5 C2 2.4149 -1.1841 0.1754 C.3 1 UNK 0.0000 6 C3 2.1182 -1.0078 -1.2852 C.2 1 UNK 0.0000 7 O1 1.2495 -1.7553 -1.8084 O.co2 1 UNK -0.5000 8 N1 1.2090 -0.8670 0.9541 N.4 1 UNK 1.0000 9 N2 -0.9693 1.1884 -0.6484 N.4 1 UNK 1.0000 10 C4 -2.2022 1.9077 -1.0018 C.3 1 UNK 0.0000 11 C5 -3.1534 1.8922 0.1594 C.2 1 UNK 0.0000 12 O2 -2.8742 2.6030 1.1614 O.co2 1 UNK -0.5000 13 O3 4.8793 0.8562 -0.2011 O.co2 1 UNK -0.5000 14 C6 4.2228 1.4113 0.7195 C.2 1 UNK 0.0000 15 C7 3.1793 2.4181 0.3315 C.3 1 UNK 0.0000 16 N3 1.8999 1.7340 0.0965 N.4 1 UNK 1.0000 17 C8 1.4966 0.1685 1.9564 C.3 1 UNK 0.0000 18 C9 1.1754 1.5542 1.3642 C.3 1 UNK 0.0000 19 C10 -0.2956 -2.7706 0.6318 C.3 1 UNK 0.0000 20 C11 0.6893 -2.0820 1.5971 C.3 1 UNK 0.0000 21 C12 -1.1852 -0.2644 -0.7042 C.3 1 UNK 0.0000 22 C13 -1.6865 -0.7483 0.6708 C.3 1 UNK 0.0000 23 C14 1.0894 2.5070 -0.8554 C.3 1 UNK 0.0000 24 C15 0.1053 1.5663 -1.5759 C.3 1 UNK 0.0000 25 O4 4.3888 1.1737 1.9454 O.co2 1 UNK -0.5000 26 O5 2.7532 -0.1207 -1.9147 O.co2 1 UNK -0.5000 27 O6 -4.5766 -2.9007 1.0156 O.co2 1 UNK -0.5000 28 O7 -4.1804 1.1678 0.0723 O.co2 1 UNK -0.5000 29 Gd 0.1612 -0.6354 -2.8597 Gd 1 UNK 0.0000 30 H -2.2458 -2.5579 -1.1928 H 1 UNK 0.0000 31 H1 -2.4816 -3.9122 -0.1006 H 1 UNK 0.0000 32 H2 -1.9813 -2.4347 1.7181 H 1 UNK 0.0000 33 H3 3.2090 -0.5265 0.4614 H 1 UNK 0.0000 34 H4 2.7092 -2.1955 0.3634 H 1 UNK 0.0000 35 H5 0.4972 -0.5040 0.3202 H 1 UNK 0.0000 36 H6 -0.7038 1.4416 0.3033 H 1 UNK 0.0000 37 H7 -2.6616 1.4323 -1.8431 H 1 UNK 0.0000 38 H8 -1.9611 2.9211 -1.2462 H 1 UNK 0.0000 39 H9 3.4841 2.9209 -0.5625 H 1 UNK 0.0000 40 H10 3.0620 3.1314 1.1204 H 1 UNK 0.0000 41 H11 2.0837 0.8124 -0.3001 H 1 UNK 0.0000 42 H12 2.5310 0.1265 2.2269 H 1 UNK 0.0000 43 H13 0.8954 0.0024 2.8258 H 1 UNK 0.0000 44 H14 1.4749 2.3141 2.0554 H 1 UNK 0.0000 45 H15 0.1233 1.6260 1.1833 H 1 UNK 0.0000 46 H16 0.0375 -2.6198 -0.3738 H 1 UNK 0.0000 47 H17 -0.3265 -3.8144 0.8650 H 1 UNK 0.0000 48 H18 1.4986 -2.7457 1.8195 H 1 UNK 0.0000 49 H19 0.1884 -1.8264 2.5074 H 1 UNK 0.0000 50 H20 -0.2652 -0.7552 -0.9441 H 1 UNK 0.0000 51 H21 -1.9111 -0.4942 -1.4560 H 1 UNK 0.0000 52 H22 -2.6930 -0.4132 0.8105 H 1 UNK 0.0000 53 H23 -1.0403 -0.3450 1.4223 H 1 UNK 0.0000 54 H24 1.7308 2.9710 -1.5752 H 1 UNK 0.0000 55 H25 0.5414 3.2595 -0.3278 H 1 UNK 0.0000 56 H26 0.6228 0.6880 -1.9008 H 1 UNK 0.0000 57 H27 -0.3122 2.0654 -2.4253 H 1 UNK 0.0000 @BOND 1 2 1 ar 2 3 2 1 3 2 27 ar 4 4 3 1 5 4 19 1 6 5 6 1 7 6 7 ar 8 6 26 ar 9 8 5 1 10 8 17 1 11 9 10 1 12 21 9 1 13 10 11 1 14 11 12 ar 15 11 28 ar 16 14 13 ar 17 15 14 1 18 14 25 ar 19 16 15 1 20 16 23 1 21 17 18 1 22 18 16 1 23 19 20 1 24 20 8 1 25 22 21 1 26 22 4 1 27 23 24 1 28 24 9 1 29 3 30 1 30 3 31 1 31 4 32 1 32 5 33 1 33 5 34 1 34 8 35 1 35 9 36 1 36 10 37 1 37 10 38 1 38 15 39 1 39 15 40 1 40 16 41 1 41 17 42 1 42 17 43 1 43 18 44 1 44 18 45 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 21 50 1 50 21 51 1 51 22 52 1 52 22 53 1 53 23 54 1 54 23 55 1 55 24 56 1 56 24 57 1 @MOLECULE FDBD01702 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.1226 -3.2057 -0.7012 I 1 UNK -0.0411 2 I1 -3.1638 1.8695 0.1536 I 1 UNK -0.0423 3 I2 2.9204 2.1990 -0.2388 I 1 UNK -0.0412 4 O -3.0412 -1.4706 -1.3425 O.2 1 UNK -0.2701 5 O1 -0.1076 3.4759 1.4052 O.co2 1 UNK -0.5446 6 O2 -0.2757 3.9432 -0.8128 O.co2 1 UNK -0.5446 7 O3 3.0859 -1.4928 1.6116 O.2 1 UNK -0.2758 8 N 2.4365 -0.9667 -0.5912 N.am 1 UNK -0.2840 9 N1 -2.8667 -1.7748 0.9496 N.am 1 UNK -0.3144 10 C -1.2133 -0.4689 -0.2685 C.ar 1 UNK 0.0653 11 C1 1.1940 -0.3375 -0.4261 C.ar 1 UNK 0.0613 12 C2 0.0223 -1.0944 -0.4345 C.ar 1 UNK 0.0487 13 C3 -0.1056 1.6704 -0.0854 C.ar 1 UNK 0.0261 14 C4 -1.2772 0.9135 -0.0938 C.ar 1 UNK 0.0364 15 C5 1.1300 1.0449 -0.2517 C.ar 1 UNK 0.0454 16 C6 -2.4427 -1.2635 -0.2776 C.2 1 UNK 0.2459 17 C7 -0.1722 3.1213 0.0963 C.2 1 UNK 0.0737 18 C8 3.2744 -1.4842 0.3994 C.2 1 UNK 0.2141 19 C9 -4.0462 -2.5964 1.0999 C.3 1 UNK 0.0004 20 C10 4.5263 -2.0823 -0.1916 C.3 1 UNK 0.0125 21 H 2.7571 -1.0543 -1.5179 H 1 UNK 0.1549 22 H1 -2.3364 -1.5656 1.7523 H 1 UNK 0.1487 23 H2 -4.5099 -2.7328 0.1453 H 1 UNK 0.0426 24 H3 -4.7332 -2.1159 1.7647 H 1 UNK 0.0426 25 H4 -3.7687 -3.5488 1.5010 H 1 UNK 0.0426 26 H5 5.1425 -2.4677 0.5937 H 1 UNK 0.0323 27 H6 5.0628 -1.3281 -0.7285 H 1 UNK 0.0323 28 H7 4.2618 -2.8755 -0.8593 H 1 UNK 0.0323 @BOND 1 1 12 1 2 2 14 1 3 3 15 1 4 4 16 2 5 5 17 ar 6 6 17 ar 7 7 18 2 8 8 11 1 9 8 18 am 10 9 16 am 11 9 19 1 12 10 12 ar 13 10 14 ar 14 10 16 1 15 11 12 ar 16 11 15 ar 17 13 14 ar 18 13 15 ar 19 13 17 1 20 18 20 1 21 8 21 1 22 9 22 1 23 19 23 1 24 19 24 1 25 19 25 1 26 20 26 1 27 20 27 1 28 20 28 1 @MOLECULE FDBD01703 57 57 0 0 0 SMALL GASTEIGER @ATOM 1 I -2.9336 -1.6489 -1.0025 I 1 UNK -0.0411 2 I1 2.9561 -1.5564 0.5964 I 1 UNK -0.0411 3 I2 -0.1518 3.6753 0.0917 I 1 UNK -0.0422 4 O 5.7540 0.9654 -1.1509 O.3 1 UNK -0.3880 5 O1 -5.8746 0.4888 0.9967 O.3 1 UNK -0.3880 6 O2 1.9188 -4.8191 -2.6269 O.3 1 UNK -0.3934 7 O3 2.5347 1.8744 1.8104 O.2 1 UNK -0.2701 8 O4 -2.7251 1.9135 -1.8334 O.2 1 UNK -0.2701 9 O5 -0.2365 -4.6689 0.8902 O.2 1 UNK -0.2727 10 O6 7.9367 1.6139 0.4477 O.3 1 UNK -0.3924 11 O7 -8.0973 1.1725 -0.5305 O.3 1 UNK -0.3924 12 O8 -0.9725 -3.7030 3.1582 O.3 1 UNK -0.3858 13 N 0.0435 -2.6335 -0.2623 N.am 1 UNK -0.2654 14 N1 3.1529 1.9990 -0.4210 N.am 1 UNK -0.3088 15 N2 -3.3501 1.7578 0.3950 N.am 1 UNK -0.3088 16 C 0.0004 -1.2339 -0.1844 C.ar 1 UNK 0.0642 17 C1 1.1019 0.8725 0.2478 C.ar 1 UNK 0.0654 18 C2 -1.2298 0.8359 -0.3839 C.ar 1 UNK 0.0654 19 C3 -1.1869 -0.5561 -0.4614 C.ar 1 UNK 0.0489 20 C4 1.1448 -0.5195 0.1701 C.ar 1 UNK 0.0489 21 C5 0.4012 -3.3087 -1.5435 C.3 1 UNK 0.0431 22 C6 -0.0854 1.5502 -0.0292 C.ar 1 UNK 0.0397 23 C7 4.3873 2.7212 -0.2128 C.3 1 UNK 0.0401 24 C8 -4.6214 2.4178 0.2624 C.3 1 UNK 0.0401 25 C9 2.3031 1.6220 0.6197 C.2 1 UNK 0.2462 26 C10 -2.4940 1.5574 -0.6808 C.2 1 UNK 0.2462 27 C11 5.5870 1.7993 -0.0036 C.3 1 UNK 0.0936 28 C12 -5.7625 1.4520 -0.0516 C.3 1 UNK 0.0936 29 C13 -0.2553 -3.4345 0.8878 C.2 1 UNK 0.2454 30 C14 1.6404 -4.1718 -1.3921 C.3 1 UNK 0.0603 31 C15 6.8892 2.5559 0.2382 C.3 1 UNK 0.0716 32 C16 -7.1095 2.1487 -0.2147 C.3 1 UNK 0.0716 33 C17 -0.6654 -2.7392 2.1733 C.3 1 UNK 0.1207 34 H 4.9328 0.4769 -1.3178 H 1 UNK 0.2099 35 H1 -5.0243 0.0366 1.1126 H 1 UNK 0.2099 36 H2 2.7107 -5.3711 -2.5313 H 1 UNK 0.2095 37 H3 8.7698 2.0859 0.6025 H 1 UNK 0.2095 38 H4 -8.9584 1.6063 -0.6363 H 1 UNK 0.2095 39 H5 -1.2341 -3.2555 3.9781 H 1 UNK 0.2100 40 H6 2.8991 1.7614 -1.3421 H 1 UNK 0.1491 41 H7 -3.0757 1.4352 1.2837 H 1 UNK 0.1491 42 H8 0.5857 -2.5637 -2.2891 H 1 UNK 0.0491 43 H9 -0.4142 -3.9402 -1.8285 H 1 UNK 0.0491 44 H10 4.2783 3.3414 0.6523 H 1 UNK 0.0488 45 H11 4.5750 3.2974 -1.0946 H 1 UNK 0.0488 46 H12 -4.5531 3.1345 -0.5292 H 1 UNK 0.0488 47 H13 -4.8421 2.8813 1.2012 H 1 UNK 0.0488 48 H14 5.3794 1.2213 0.8726 H 1 UNK 0.0632 49 H15 -5.5219 0.9874 -0.9850 H 1 UNK 0.0632 50 H16 2.4717 -3.5575 -1.1157 H 1 UNK 0.0573 51 H17 1.4733 -4.9070 -0.6329 H 1 UNK 0.0573 52 H18 7.1161 3.1621 -0.6138 H 1 UNK 0.0583 53 H19 6.7893 3.1849 1.0980 H 1 UNK 0.0583 54 H20 -7.3713 2.6428 0.6975 H 1 UNK 0.0583 55 H21 -7.0508 2.8730 -1.0001 H 1 UNK 0.0583 56 H22 0.1393 -2.1233 2.5170 H 1 UNK 0.0654 57 H23 -1.5279 -2.1334 1.9890 H 1 UNK 0.0654 @BOND 1 1 19 1 2 2 20 1 3 3 22 1 4 4 27 1 5 5 28 1 6 6 30 1 7 7 25 2 8 8 26 2 9 9 29 2 10 10 31 1 11 11 32 1 12 12 33 1 13 13 16 1 14 13 21 1 15 13 29 am 16 14 23 1 17 14 25 am 18 15 24 1 19 15 26 am 20 16 19 ar 21 16 20 ar 22 17 20 ar 23 17 22 ar 24 17 25 1 25 18 19 ar 26 18 22 ar 27 18 26 1 28 21 30 1 29 23 27 1 30 24 28 1 31 27 31 1 32 28 32 1 33 29 33 1 34 4 34 1 35 5 35 1 36 6 36 1 37 10 37 1 38 11 38 1 39 12 39 1 40 14 40 1 41 15 41 1 42 21 42 1 43 21 43 1 44 23 44 1 45 23 45 1 46 24 46 1 47 24 47 1 48 27 48 1 49 28 49 1 50 30 50 1 51 30 51 1 52 31 52 1 53 31 53 1 54 32 54 1 55 32 55 1 56 33 56 1 57 33 57 1 @MOLECULE FDBD01704 56 56 0 0 0 SMALL GASTEIGER @ATOM 1 I -2.2954 1.3499 0.8995 I 1 UNK -0.0411 2 I1 3.7801 1.3370 0.3133 I 1 UNK -0.0411 3 I2 0.7224 -3.9444 0.5155 I 1 UNK -0.0422 4 O -1.2845 4.3315 -0.1354 O.3 1 UNK -0.3880 5 O1 -2.0761 4.5003 -2.7971 O.3 1 UNK -0.3924 6 O2 -4.8197 -0.9318 -1.4779 O.3 1 UNK -0.3880 7 O3 0.9481 4.3652 1.8751 O.2 1 UNK -0.2756 8 O4 -2.1698 -2.1726 1.8979 O.2 1 UNK -0.2701 9 O5 3.8324 -2.1865 1.3197 O.2 1 UNK -0.2701 10 O6 -7.2565 -1.6101 -0.3192 O.3 1 UNK -0.3924 11 O7 5.7608 -1.1080 -2.5552 O.3 1 UNK -0.3935 12 N 0.7461 2.3765 0.6224 N.am 1 UNK -0.2671 13 N1 -2.4118 -2.1164 -0.4082 N.am 1 UNK -0.3088 14 N2 3.6010 -2.1654 -0.9874 N.am 1 UNK -0.3091 15 C 0.7222 3.1040 -0.6803 C.3 1 UNK 0.0480 16 C1 0.7408 0.9741 0.5981 C.ar 1 UNK 0.0641 17 C2 -0.6893 3.4870 -1.1212 C.3 1 UNK 0.0943 18 C3 -0.4644 0.2794 0.7013 C.ar 1 UNK 0.0489 19 C4 -0.4698 -1.1152 0.6772 C.ar 1 UNK 0.0654 20 C5 1.9406 0.2741 0.4707 C.ar 1 UNK 0.0489 21 C6 1.9352 -1.1205 0.4464 C.ar 1 UNK 0.0654 22 C7 0.7300 -1.8151 0.5498 C.ar 1 UNK 0.0397 23 C8 -0.7219 4.2119 -2.4629 C.3 1 UNK 0.0716 24 C9 0.8639 3.1352 1.8333 C.2 1 UNK 0.2168 25 C10 -3.6757 -2.8011 -0.4642 C.3 1 UNK 0.0401 26 C11 -1.7534 -1.8549 0.7870 C.2 1 UNK 0.2462 27 C12 -4.8698 -1.8516 -0.3867 C.3 1 UNK 0.0936 28 C13 3.1944 -1.8546 0.3109 C.2 1 UNK 0.2462 29 C14 0.8478 2.3834 3.1445 C.3 1 UNK 0.0127 30 C15 -6.2128 -2.5737 -0.4238 C.3 1 UNK 0.0716 31 C16 4.8066 -2.9053 -1.2835 C.3 1 UNK 0.0351 32 C17 5.9985 -1.9822 -1.4596 C.3 1 UNK 0.0597 33 H -1.2711 3.8835 0.7248 H 1 UNK 0.2099 34 H1 -2.1075 4.9618 -3.6497 H 1 UNK 0.2095 35 H2 -3.9700 -0.4640 -1.4677 H 1 UNK 0.2099 36 H3 -8.1155 -2.0601 -0.3419 H 1 UNK 0.2095 37 H4 6.5219 -0.5175 -2.6687 H 1 UNK 0.2095 38 H5 -1.9967 -1.8212 -1.2507 H 1 UNK 0.1491 39 H6 3.0391 -1.8660 -1.7383 H 1 UNK 0.1491 40 H7 1.1555 2.4757 -1.4302 H 1 UNK 0.0495 41 H8 1.2757 4.0107 -0.5521 H 1 UNK 0.0495 42 H9 -1.2338 2.5727 -1.2325 H 1 UNK 0.0632 43 H10 -0.1670 5.1241 -2.3922 H 1 UNK 0.0583 44 H11 -0.2846 3.5948 -3.2198 H 1 UNK 0.0583 45 H12 -3.7299 -3.4856 0.3564 H 1 UNK 0.0488 46 H13 -3.7266 -3.3049 -1.4068 H 1 UNK 0.0488 47 H14 -4.7984 -1.3463 0.5538 H 1 UNK 0.0632 48 H15 0.9435 3.0764 3.9542 H 1 UNK 0.0323 49 H16 1.6636 1.6914 3.1689 H 1 UNK 0.0323 50 H17 -0.0751 1.8502 3.2386 H 1 UNK 0.0323 51 H18 -6.3081 -3.1081 -1.3459 H 1 UNK 0.0583 52 H19 -6.2752 -3.2662 0.3895 H 1 UNK 0.0583 53 H20 4.6606 -3.4603 -2.1866 H 1 UNK 0.0485 54 H21 5.0084 -3.5600 -0.4615 H 1 UNK 0.0485 55 H22 6.1396 -1.4073 -0.5683 H 1 UNK 0.0573 56 H23 6.8760 -2.5639 -1.6504 H 1 UNK 0.0573 @BOND 1 1 18 1 2 2 20 1 3 3 22 1 4 4 17 1 5 5 23 1 6 6 27 1 7 7 24 2 8 8 26 2 9 9 28 2 10 10 30 1 11 11 32 1 12 12 15 1 13 12 16 1 14 12 24 am 15 13 25 1 16 13 26 am 17 14 28 am 18 14 31 1 19 15 17 1 20 16 18 ar 21 16 20 ar 22 17 23 1 23 18 19 ar 24 19 22 ar 25 19 26 1 26 20 21 ar 27 21 22 ar 28 21 28 1 29 24 29 1 30 25 27 1 31 27 30 1 32 31 32 1 33 4 33 1 34 5 34 1 35 6 35 1 36 10 36 1 37 11 37 1 38 13 38 1 39 14 39 1 40 15 40 1 41 15 41 1 42 17 42 1 43 23 43 1 44 23 44 1 45 25 45 1 46 25 46 1 47 27 47 1 48 29 48 1 49 29 49 1 50 29 50 1 51 30 51 1 52 30 52 1 53 31 53 1 54 31 54 1 55 32 55 1 56 32 56 1 @MOLECULE FDBD01705 69 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0519 3.3639 -0.4600 C.2 1 UNK 0.0000 2 C1 -0.1731 2.0483 -0.2609 C.2 1 UNK 0.0000 3 C2 1.0018 1.1587 -0.2330 C.2 1 UNK 0.0000 4 C3 2.3151 1.7841 -0.4754 C.2 1 UNK 0.0000 5 C4 2.4413 3.0992 -0.6734 C.2 1 UNK 0.0000 6 C5 1.2673 3.9956 -0.6676 C.2 1 UNK 0.0000 7 N 1.3873 5.2581 -0.8348 N.2 1 UNK 0.0000 8 C6 0.9181 -0.1599 -0.0058 C.2 1 UNK 0.0000 9 C7 -0.3909 -0.8878 0.2178 C.ar 1 UNK 0.0000 10 C8 2.1827 -0.9874 0.0338 C.ar 1 UNK 0.0000 11 C9 -1.6280 -0.2403 0.1535 C.ar 1 UNK 0.0000 12 C10 -2.8140 -0.9462 0.3684 C.ar 1 UNK 0.0000 13 C11 -2.7826 -2.3153 0.6505 C.ar 1 UNK 0.0000 14 C12 -1.5466 -2.9655 0.7160 C.ar 1 UNK 0.0000 15 C13 -0.3627 -2.2566 0.5001 C.ar 1 UNK 0.0000 16 C14 2.3734 -1.9508 -0.9598 C.ar 1 UNK 0.0000 17 C15 3.5414 -2.7155 -0.9852 C.ar 1 UNK 0.0000 18 C16 4.5457 -2.4841 -0.0429 C.ar 1 UNK 0.0000 19 C17 4.3488 -1.5325 0.9603 C.ar 1 UNK 0.0000 20 C18 3.1488 -0.8204 1.0335 C.ar 1 UNK 0.0000 21 C19 0.1582 6.0149 -0.8064 C.3 1 UNK 0.0000 22 C20 2.7343 5.7408 -1.0265 C.3 1 UNK 0.0000 23 N1 -3.9320 -3.0016 0.8561 N.pl3 1 UNK 0.0000 24 C21 -5.2145 -2.3211 0.8167 C.3 1 UNK 0.0000 25 C22 -3.8981 -4.4173 1.1788 C.3 1 UNK 0.0000 26 C23 -3.9310 -5.2435 -0.1206 C.3 1 UNK 0.0000 27 C24 -5.7627 -2.3368 -0.6225 C.3 1 UNK 0.0000 28 S 2.8882 0.3089 2.3790 S.3 1 UNK 0.0000 29 S1 3.7710 -3.9362 -2.2434 S.3 1 UNK 0.0000 30 O 3.4954 1.6056 2.0758 O.3 1 UNK -1.0000 31 O1 3.5239 -0.2292 3.5657 O.2 1 UNK 0.0000 32 O2 1.4744 0.4775 2.6535 O.2 1 UNK 0.0000 33 O3 4.6278 -5.0100 -1.7353 O.3 1 UNK -1.0000 34 O4 4.3969 -3.3216 -3.3976 O.2 1 UNK 0.0000 35 O5 2.4845 -4.4853 -2.6253 O.2 1 UNK 0.0000 36 C25 -0.0293 6.6450 0.5863 C.3 1 UNK 0.0000 37 C26 2.9988 5.9539 -2.5287 C.3 1 UNK 0.0000 38 Na 2.0880 -3.3799 1.4668 Na 1 UNK 0.0000 39 H -0.8996 3.9525 -0.4690 H 1 UNK 0.0000 40 H1 -1.1129 1.6448 -0.1232 H 1 UNK 0.0000 41 H2 3.1589 1.1902 -0.4925 H 1 UNK 0.0000 42 H3 3.3797 3.4976 -0.8339 H 1 UNK 0.0000 43 H4 -1.6655 0.7697 -0.0549 H 1 UNK 0.0000 44 H5 -3.7196 -0.4539 0.3186 H 1 UNK 0.0000 45 H6 -1.5088 -3.9754 0.9251 H 1 UNK 0.0000 46 H7 0.5430 -2.7488 0.5495 H 1 UNK 0.0000 47 H8 1.6475 -2.0980 -1.6784 H 1 UNK 0.0000 48 H9 5.4300 -3.0142 -0.0876 H 1 UNK 0.0000 49 H10 5.0940 -1.3542 1.6516 H 1 UNK 0.0000 50 H11 -0.6651 5.3647 -1.0167 H 1 UNK 0.0000 51 H12 0.2009 6.7892 -1.5436 H 1 UNK 0.0000 52 H13 3.4279 5.0229 -0.6413 H 1 UNK 0.0000 53 H14 2.8555 6.6697 -0.5094 H 1 UNK 0.0000 54 H15 -5.0906 -1.3086 1.1397 H 1 UNK 0.0000 55 H16 -5.9029 -2.8218 1.4650 H 1 UNK 0.0000 56 H17 -4.7472 -4.6659 1.7806 H 1 UNK 0.0000 57 H18 -3.0005 -4.6378 1.7179 H 1 UNK 0.0000 58 H19 -4.8283 -5.0237 -0.6604 H 1 UNK 0.0000 59 H20 -3.9052 -6.2860 0.1189 H 1 UNK 0.0000 60 H21 -3.0824 -4.9948 -0.7230 H 1 UNK 0.0000 61 H22 -5.0749 -1.8363 -1.2716 H 1 UNK 0.0000 62 H23 -6.7078 -1.8358 -0.6497 H 1 UNK 0.0000 63 H24 -5.8863 -3.3492 -0.9461 H 1 UNK 0.0000 64 H25 -0.0722 5.8718 1.3247 H 1 UNK 0.0000 65 H26 -0.9401 7.2062 0.6042 H 1 UNK 0.0000 66 H27 0.7942 7.2947 0.7976 H 1 UNK 0.0000 67 H28 2.8780 5.0258 -3.0473 H 1 UNK 0.0000 68 H29 3.9972 6.3128 -2.6677 H 1 UNK 0.0000 69 H30 2.3050 6.6711 -2.9148 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 3 8 2 6 4 5 2 7 5 6 1 8 6 7 2 9 7 21 1 10 7 22 1 11 8 9 1 12 8 10 1 13 9 11 ar 14 9 15 ar 15 10 16 ar 16 10 20 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 13 23 1 21 14 15 ar 22 16 17 ar 23 17 18 ar 24 17 29 1 25 18 19 ar 26 19 20 ar 27 20 28 1 28 21 36 1 29 22 37 1 30 23 24 1 31 23 25 1 32 24 27 1 33 25 26 1 34 28 30 1 35 28 31 2 36 28 32 2 37 29 33 1 38 29 34 2 39 29 35 2 40 1 39 1 41 2 40 1 42 4 41 1 43 5 42 1 44 11 43 1 45 12 44 1 46 14 45 1 47 15 46 1 48 16 47 1 49 18 48 1 50 19 49 1 51 21 50 1 52 21 51 1 53 22 52 1 54 22 53 1 55 24 54 1 56 24 55 1 57 25 56 1 58 25 57 1 59 26 58 1 60 26 59 1 61 26 60 1 62 27 61 1 63 27 62 1 64 27 63 1 65 36 64 1 66 36 65 1 67 36 66 1 68 37 67 1 69 37 68 1 70 37 69 1 @MOLECULE FDBD01706 42 41 0 0 0 SMALL USER_CHARGES @ATOM 1 Tc 10.2089 -0.4540 -0.0004 Tc 1 UNK 0.0000 2 Br -5.4830 -3.8731 -0.5777 Br 1 UNK 0.0000 3 O -0.9689 0.5221 -0.7691 O.2 1 UNK 0.0000 4 O1 3.4678 2.8157 -0.0575 O.co2 1 UNK -0.5000 5 O2 -1.7144 6.0123 -0.6767 O.co2 1 UNK -0.5000 6 O3 1.8771 2.5788 -1.6344 O.co2 1 UNK -0.5000 7 O4 -1.7410 3.9745 -1.5489 O.co2 1 UNK -0.5000 8 N -0.1122 2.8206 0.2490 N.4 1 UNK 1.0000 9 N1 -2.1174 -0.1622 1.0486 N.am 1 UNK 0.0000 10 C -2.3038 -1.4742 0.5405 C.ar 1 UNK 0.0000 11 C1 -1.2473 2.1379 0.9177 C.3 1 UNK 0.0000 12 C2 -3.5886 -1.9154 0.1972 C.ar 1 UNK 0.0000 13 C3 -1.2004 -2.3224 0.3874 C.ar 1 UNK 0.0000 14 C4 -1.4314 0.7590 0.3358 C.2 1 UNK 0.0000 15 C5 -2.6669 -4.0670 -0.4596 C.ar 1 UNK 0.0000 16 C6 -3.7707 -3.2301 -0.2532 C.ar 1 UNK 0.0000 17 C7 -1.3852 -3.6001 -0.1495 C.ar 1 UNK 0.0000 18 C8 -0.2066 4.3012 0.2431 C.3 1 UNK 0.0000 19 C9 1.2203 2.2948 0.6340 C.3 1 UNK 0.0000 20 C10 -4.7945 -0.9678 0.3035 C.3 1 UNK 0.0000 21 C11 0.2065 -1.8757 0.8101 C.3 1 UNK 0.0000 22 C12 -2.8587 -5.4842 -1.0199 C.3 1 UNK 0.0000 23 C13 2.2144 2.5795 -0.4598 C.2 1 UNK 0.0000 24 C14 -1.2799 4.7467 -0.7239 C.2 1 UNK 0.0000 25 H -0.2092 2.5654 -0.7338 H 1 UNK 0.0000 26 H1 -2.4907 0.0789 1.9271 H 1 UNK 0.0000 27 H2 -2.1409 2.7076 0.7699 H 1 UNK 0.0000 28 H3 -1.0409 2.0540 1.9643 H 1 UNK 0.0000 29 H4 -0.5668 -4.2056 -0.3189 H 1 UNK 0.0000 30 H5 0.7337 4.7151 -0.0559 H 1 UNK 0.0000 31 H6 -0.4564 4.6413 1.2264 H 1 UNK 0.0000 32 H7 1.1545 1.2380 0.7883 H 1 UNK 0.0000 33 H8 1.5414 2.7709 1.5368 H 1 UNK 0.0000 34 H9 -4.4681 -0.0140 0.6620 H 1 UNK 0.0000 35 H10 -5.5116 -1.3780 0.9835 H 1 UNK 0.0000 36 H11 -5.2431 -0.8519 -0.6610 H 1 UNK 0.0000 37 H12 0.1632 -0.8787 1.1962 H 1 UNK 0.0000 38 H13 0.8588 -1.9018 -0.0377 H 1 UNK 0.0000 39 H14 0.5780 -2.5352 1.5664 H 1 UNK 0.0000 40 H15 -3.8995 -5.6609 -1.1945 H 1 UNK 0.0000 41 H16 -2.4888 -6.1994 -0.3152 H 1 UNK 0.0000 42 H17 -2.3214 -5.5796 -1.9403 H 1 UNK 0.0000 @BOND 1 16 2 1 2 14 3 2 3 23 4 ar 4 24 5 ar 5 23 6 ar 6 24 7 ar 7 8 11 1 8 8 18 1 9 19 8 1 10 9 10 1 11 14 9 am 12 10 12 ar 13 10 13 ar 14 11 14 1 15 12 16 ar 16 12 20 1 17 13 17 ar 18 13 21 1 19 16 15 ar 20 17 15 ar 21 15 22 1 22 18 24 1 23 19 23 1 24 8 25 1 25 9 26 1 26 11 27 1 27 11 28 1 28 17 29 1 29 18 30 1 30 18 31 1 31 19 32 1 32 19 33 1 33 20 34 1 34 20 35 1 35 20 36 1 36 21 37 1 37 21 38 1 38 21 39 1 39 22 40 1 40 22 41 1 41 22 42 1 @MOLECULE FDBD01707 12 10 0 0 0 SMALL USER_CHARGES @ATOM 1 Tc 7.0881 -0.0004 -0.0011 Tc 1 UNK 0.0000 2 P -3.3971 0.0042 0.0366 P.3 1 UNK 0.0000 3 C -1.8268 -0.0745 0.9715 C.3 1 UNK 0.0000 4 O -3.4625 1.2872 -0.7181 O.2 1 UNK -0.3300 5 O1 -4.6279 -0.0798 1.0553 O.3 1 UNK -0.3300 6 O2 -3.4674 -1.2216 -0.9890 O.3 1 UNK -0.3300 7 P1 -0.4232 0.0205 -0.1976 P.3 1 UNK 0.0000 8 O3 -0.4905 1.3038 -0.9517 O.2 1 UNK -0.3300 9 O4 0.9527 -0.0499 0.6157 O.3 1 UNK -0.3300 10 O5 -0.5013 -1.2050 -1.2230 O.3 1 UNK -0.3300 11 H -1.7791 -0.9959 1.5134 H 1 UNK 0.0000 12 H1 -1.7771 0.7438 1.6591 H 1 UNK 0.0000 @BOND 1 2 3 1 2 2 4 2 3 2 5 1 4 2 6 1 5 3 7 1 6 7 8 2 7 7 9 1 8 7 10 1 9 3 11 1 10 3 12 1 @MOLECULE FDBD01708 2 1 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6160 0.0000 0.0000 O.2 1 UNK 0.0000 2 O1 0.6160 0.0000 0.0000 O.2 1 UNK 0.0000 @BOND 1 1 2 2 @MOLECULE FDBD01709 138 141 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.7358 0.6995 1.0383 C.3 1 UNK 0.0013 2 C1 -1.8472 0.0215 -0.3433 C.3 1 UNK 0.1034 3 N -0.6776 -0.8099 -0.5637 N.am 1 UNK -0.3024 4 C2 -3.1104 -0.7902 -0.4327 C.2 1 UNK 0.2343 5 O -3.0593 -2.0013 -0.5768 O.2 1 UNK -0.2738 6 C3 0.4665 -0.2263 -0.9689 C.2 1 UNK 0.2308 7 N1 -4.2613 -0.0956 -0.3403 N.am 1 UNK -0.3024 8 C4 -5.5341 -0.7933 -0.3654 C.3 1 UNK 0.1002 9 C5 -6.6518 0.2067 -0.2720 C.2 1 UNK 0.2340 10 C6 -5.6287 -1.7611 0.8320 C.3 1 UNK -0.0169 11 C7 -6.7498 -2.7906 0.5973 C.3 1 UNK -0.0044 12 S -8.0994 -2.4023 1.7498 S.3 1 UNK -0.1641 13 C8 -9.2671 -3.6849 1.2097 C.3 1 UNK -0.0181 14 N2 -7.8913 -0.2727 -0.4852 N.am 1 UNK -0.3021 15 O1 -6.4158 1.3770 -0.0139 O.2 1 UNK -0.2738 16 C9 -9.0226 0.6248 -0.3493 C.3 1 UNK 0.1045 17 C10 -10.2965 -0.1544 -0.1922 C.2 1 UNK 0.2343 18 N3 -11.3648 0.5417 0.2436 N.am 1 UNK -0.3022 19 O2 -10.3213 -1.3476 -0.4483 O.2 1 UNK -0.2738 20 C11 -9.1159 1.5714 -1.5608 C.3 1 UNK 0.0138 21 C12 -9.7651 2.8546 -1.1327 C.2 1 UNK 0.0440 22 O3 -9.0384 3.7332 -0.5968 O.co2 1 UNK -0.5497 23 O4 -11.0000 2.9918 -1.3430 O.co2 1 UNK -0.5497 24 C13 -12.6324 -0.1422 0.4237 C.3 1 UNK 0.1031 25 C14 -13.5777 0.7474 1.1835 C.2 1 UNK 0.2311 26 C15 -13.2078 -0.5535 -0.9466 C.3 1 UNK -0.0007 27 C16 -14.0741 -1.7938 -0.7670 C.ar 1 UNK -0.0451 28 N4 -13.1944 1.1140 2.4195 N.am 1 UNK -0.3278 29 O5 -14.6345 1.1086 0.6907 O.2 1 UNK -0.2740 30 C17 -15.4593 -1.6679 -0.6321 C.ar 1 UNK -0.0585 31 C18 -16.2488 -2.8071 -0.4560 C.ar 1 UNK -0.0615 32 C19 -15.6540 -4.0711 -0.4176 C.ar 1 UNK -0.0617 33 C20 -14.2698 -4.1965 -0.5597 C.ar 1 UNK -0.0615 34 C21 -13.4793 -3.0576 -0.7361 C.ar 1 UNK -0.0585 35 C22 1.6517 -1.1317 -1.1322 C.3 1 UNK 0.0882 36 N5 2.8163 -0.5212 -0.5200 N.am 1 UNK -0.3052 37 C23 3.8977 -1.2844 -0.2750 C.2 1 UNK 0.2338 38 C24 5.0821 -0.5747 0.3164 C.3 1 UNK 0.1001 39 N6 6.0035 -1.5185 0.9247 N.am 1 UNK -0.3024 40 C25 -2.8716 1.7004 1.2237 C.3 1 UNK -0.0201 41 C26 -3.2009 2.7359 0.3537 C.3 1 UNK 0.0029 42 C27 -4.3043 3.3796 0.8967 C.3 1 UNK 0.0467 43 N7 -4.6227 2.7602 2.0484 N.4 1 UNK -0.3604 44 C28 -3.7772 1.7351 2.2886 C.3 1 UNK 0.0060 45 C29 -2.6233 3.1413 -0.8495 C.3 1 UNK -0.0523 46 C30 -3.2087 4.2384 -1.4919 C.3 1 UNK -0.0611 47 C31 -4.3253 4.8882 -0.9490 C.3 1 UNK -0.0598 48 C32 -4.8953 4.4709 0.2595 C.3 1 UNK -0.0378 49 O6 0.5769 0.9677 -1.1980 O.2 1 UNK -0.2741 50 O7 3.9469 -2.4825 -0.5039 O.2 1 UNK -0.2738 51 C33 5.7810 0.2639 -0.7719 C.3 1 UNK -0.0169 52 C34 5.1041 1.6429 -0.8753 C.3 1 UNK -0.0044 53 S1 3.9808 1.6179 -2.3036 S.3 1 UNK -0.1641 54 C35 2.9768 3.0623 -1.8497 C.3 1 UNK -0.0181 55 C36 7.0510 -1.0503 1.6314 C.2 1 UNK 0.2343 56 C37 7.9441 -2.0890 2.2496 C.3 1 UNK 0.1035 57 C38 9.2446 -1.4754 2.8124 C.3 1 UNK -0.0007 58 O8 7.2895 0.1382 1.7780 O.2 1 UNK -0.2738 59 N8 8.2417 -3.1171 1.2677 N.am 1 UNK -0.2991 60 C39 8.7641 -4.2887 1.6776 C.2 1 UNK 0.2621 61 C40 10.2812 -1.3531 1.6991 C.3 1 UNK -0.0449 62 C41 11.3043 -2.2987 1.5999 C.3 1 UNK -0.0550 63 C42 12.2200 -2.2230 0.5476 C.3 1 UNK -0.0169 64 C43 12.1274 -1.1987 -0.4016 C.3 1 UNK 0.1547 65 C44 11.1249 -0.2340 -0.2717 C.3 1 UNK -0.0169 66 C45 10.2055 -0.3058 0.7779 C.3 1 UNK -0.0550 67 O9 13.0174 -1.1197 -1.4763 O.3 1 UNK -0.3605 68 S2 14.0748 -2.3644 -1.6596 S.3 1 UNK 0.0425 69 O10 14.9592 -2.4458 -0.4985 O.3 1 UNK -0.2589 70 O11 14.8747 -2.1322 -2.8461 O.2 1 UNK -0.3360 71 O12 13.3503 -3.6119 -1.8110 O.2 1 UNK -0.3360 72 O13 8.9888 -4.5547 2.8478 O.2 1 UNK -0.2696 73 C46 9.0765 -5.2872 0.5978 C.3 1 UNK 0.0583 74 N9 9.7089 -6.4887 1.1623 N.4 1 UNK 0.2276 75 C47 7.7937 -5.6927 -0.1533 C.3 1 UNK 0.0385 76 C48 7.4083 -4.6127 -1.1225 C.2 1 UNK 0.0476 77 O14 8.0631 -4.5160 -2.1945 O.co2 1 UNK -0.5496 78 O15 6.4442 -3.8623 -0.8166 O.co2 1 UNK -0.5496 79 H -1.7923 -0.0458 1.8039 H 1 UNK 0.0337 80 H1 -0.8005 1.2154 1.1010 H 1 UNK 0.0337 81 H2 -1.8895 0.7712 -1.1055 H 1 UNK 0.0598 82 H3 -0.7201 -1.7829 -0.4195 H 1 UNK 0.1495 83 H4 -4.2390 0.8850 -0.2558 H 1 UNK 0.1495 84 H5 -5.6105 -1.3465 -1.2781 H 1 UNK 0.0595 85 H6 -5.8409 -1.2041 1.7206 H 1 UNK 0.0296 86 H7 -4.6975 -2.2774 0.9377 H 1 UNK 0.0296 87 H8 -6.3833 -3.7784 0.7837 H 1 UNK 0.0377 88 H9 -7.0948 -2.7474 -0.4146 H 1 UNK 0.0377 89 H10 -10.1627 -3.6198 1.7916 H 1 UNK 0.0340 90 H11 -8.8242 -4.6497 1.3435 H 1 UNK 0.0340 91 H12 -9.5022 -3.5407 0.1759 H 1 UNK 0.0340 92 H13 -8.0278 -1.2167 -0.7293 H 1 UNK 0.1495 93 H14 -8.8764 1.2175 0.5295 H 1 UNK 0.0598 94 H15 -11.2864 1.5037 0.4377 H 1 UNK 0.1495 95 H16 -9.7018 1.1126 -2.3297 H 1 UNK 0.0348 96 H17 -8.1348 1.7721 -1.9377 H 1 UNK 0.0348 97 H18 -12.4882 -1.0362 0.9938 H 1 UNK 0.0598 98 H19 -12.4067 -0.7699 -1.6221 H 1 UNK 0.0336 99 H20 -13.7972 0.2451 -1.3463 H 1 UNK 0.0336 100 H21 -12.3338 0.8012 2.7811 H 1 UNK 0.1450 101 H22 -13.7744 1.6952 2.9627 H 1 UNK 0.1450 102 H23 -15.8986 -0.7346 -0.6625 H 1 UNK 0.0620 103 H24 -17.2716 -2.7151 -0.3542 H 1 UNK 0.0618 104 H25 -16.2373 -4.9120 -0.2843 H 1 UNK 0.0618 105 H26 -13.8310 -5.1302 -0.5344 H 1 UNK 0.0618 106 H27 -12.4571 -3.1500 -0.8434 H 1 UNK 0.0620 107 H28 1.8384 -1.2901 -2.1738 H 1 UNK 0.0558 108 H29 1.4510 -2.0699 -0.6584 H 1 UNK 0.0558 109 H30 2.8159 0.4355 -0.2875 H 1 UNK 0.1492 110 H31 4.7422 0.0820 1.0898 H 1 UNK 0.0595 111 H32 5.8645 -2.4877 0.8220 H 1 UNK 0.1495 112 H33 -5.3696 3.0190 2.6352 H 1 UNK 0.1653 113 H34 -3.7958 1.0996 3.1015 H 1 UNK 0.0810 114 H35 -1.8039 2.6558 -1.2468 H 1 UNK 0.0624 115 H36 -2.8104 4.5752 -2.3824 H 1 UNK 0.0618 116 H37 -4.7360 5.6912 -1.4506 H 1 UNK 0.0618 117 H38 -5.7166 4.9495 0.6614 H 1 UNK 0.0638 118 H39 5.7070 -0.2406 -1.7126 H 1 UNK 0.0296 119 H40 6.8116 0.3923 -0.5145 H 1 UNK 0.0296 120 H41 5.8463 2.4015 -1.0114 H 1 UNK 0.0377 121 H42 4.5586 1.8551 0.0204 H 1 UNK 0.0377 122 H43 2.2260 3.2232 -2.5949 H 1 UNK 0.0340 123 H44 3.6044 3.9263 -1.7834 H 1 UNK 0.0340 124 H45 2.5086 2.8881 -0.9035 H 1 UNK 0.0340 125 H46 7.4254 -2.5250 3.0777 H 1 UNK 0.0598 126 H47 9.6283 -2.1052 3.5876 H 1 UNK 0.0336 127 H48 9.0348 -0.5039 3.2086 H 1 UNK 0.0336 128 H49 8.0634 -2.9591 0.3125 H 1 UNK 0.1497 129 H50 11.3836 -3.0510 2.3018 H 1 UNK 0.0621 130 H51 12.9701 -2.9274 0.4696 H 1 UNK 0.0655 131 H52 11.0632 0.5365 -0.9555 H 1 UNK 0.0655 132 H53 9.4717 0.4137 0.8724 H 1 UNK 0.0621 133 H54 9.7560 -4.8238 -0.0866 H 1 UNK 0.0952 134 H55 9.0663 -6.9359 1.8161 H 1 UNK 0.2002 135 H56 10.5635 -6.2247 1.6525 H 1 UNK 0.2002 136 H57 9.9356 -7.1390 0.4099 H 1 UNK 0.2002 137 H58 7.0009 -5.8377 0.5505 H 1 UNK 0.0385 138 H59 7.9709 -6.6015 -0.6895 H 1 UNK 0.0385 @BOND 1 1 40 1 2 1 2 1 3 2 3 1 4 2 4 1 5 3 6 am 6 4 5 2 7 4 7 am 8 6 35 1 9 6 49 2 10 7 8 1 11 8 9 1 12 8 10 1 13 9 14 am 14 9 15 2 15 10 11 1 16 11 12 1 17 12 13 1 18 14 16 1 19 16 17 1 20 16 20 1 21 17 18 am 22 17 19 2 23 20 21 1 24 21 22 ar 25 21 23 ar 26 18 24 1 27 24 25 1 28 24 26 1 29 25 28 am 30 25 29 2 31 26 27 1 32 27 30 ar 33 27 34 ar 34 30 31 ar 35 31 32 ar 36 32 33 ar 37 33 34 ar 38 35 36 1 39 36 37 am 40 37 50 2 41 37 38 1 42 38 39 1 43 38 51 1 44 39 55 am 45 40 41 1 46 40 44 1 47 41 42 1 48 41 45 1 49 42 43 1 50 42 48 1 51 43 44 1 52 45 46 1 53 46 47 1 54 47 48 1 55 51 52 1 56 52 53 1 57 53 54 1 58 55 58 2 59 55 56 1 60 56 57 1 61 56 59 1 62 57 61 1 63 59 60 am 64 60 72 2 65 61 62 1 66 61 66 1 67 62 63 1 68 63 64 1 69 64 65 1 70 64 67 1 71 65 66 1 72 67 68 1 73 68 69 1 74 68 70 2 75 68 71 2 76 60 73 1 77 73 74 1 78 73 75 1 79 75 76 1 80 76 77 ar 81 76 78 ar 82 1 79 1 83 1 80 1 84 2 81 1 85 3 82 1 86 7 83 1 87 8 84 1 88 10 85 1 89 10 86 1 90 11 87 1 91 11 88 1 92 13 89 1 93 13 90 1 94 13 91 1 95 14 92 1 96 16 93 1 97 18 94 1 98 20 95 1 99 20 96 1 100 24 97 1 101 26 98 1 102 26 99 1 103 28 100 1 104 28 101 1 105 30 102 1 106 31 103 1 107 32 104 1 108 33 105 1 109 34 106 1 110 35 107 1 111 35 108 1 112 36 109 1 113 38 110 1 114 39 111 1 115 43 112 1 116 44 113 1 117 45 114 1 118 46 115 1 119 47 116 1 120 48 117 1 121 51 118 1 122 51 119 1 123 52 120 1 124 52 121 1 125 54 122 1 126 54 123 1 127 54 124 1 128 56 125 1 129 57 126 1 130 57 127 1 131 59 128 1 132 62 129 1 133 63 130 1 134 65 131 1 135 66 132 1 136 73 133 1 137 74 134 1 138 74 135 1 139 74 136 1 140 75 137 1 141 75 138 1 @MOLECULE FDBD01710 77 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C -8.6402 -2.2974 -0.8306 C.3 1 UNK -0.0372 2 C1 -6.3532 -6.3513 0.4676 C.3 1 UNK -0.0372 3 C2 0.8330 2.0978 0.3540 C.3 1 UNK -0.0384 4 C3 4.4429 -0.1075 -0.5717 C.ar 1 UNK -0.0604 5 C4 4.4803 1.2802 -0.4306 C.ar 1 UNK -0.0537 6 C5 3.2254 -0.7768 -0.4400 C.ar 1 UNK -0.0492 7 C6 4.5813 4.0347 0.5092 C.ar 1 UNK -0.0506 8 C7 2.3893 4.3144 -0.4567 C.ar 1 UNK -0.0506 9 C8 -2.7056 -0.1506 0.0909 C.ar 1 UNK -0.0315 10 C9 4.7100 5.4211 0.6221 C.ar 1 UNK -0.0190 11 C10 2.5152 5.7007 -0.3393 C.ar 1 UNK -0.0190 12 C11 -3.9480 -0.7770 0.2083 C.ar 1 UNK -0.0197 13 C12 -1.6573 -2.2324 0.6671 C.ar 1 UNK 0.0551 14 C13 -6.4390 -2.0713 0.3410 C.3 1 UNK 0.0396 15 C14 -5.2559 -4.1674 1.0094 C.3 1 UNK 0.0396 16 C15 -7.2354 -2.9087 -0.6800 C.3 1 UNK 0.0719 17 C16 -6.1018 -4.9191 -0.0379 C.3 1 UNK 0.0719 18 C17 2.0983 1.3171 0.0029 C.ar 1 UNK -0.0305 19 C18 3.4216 3.4729 -0.0323 C.ar 1 UNK -0.0174 20 C19 -1.5388 -0.8868 0.3058 C.ar 1 UNK 0.0859 21 C20 3.6782 6.2622 0.1983 C.ar 1 UNK 0.1300 22 C21 3.3136 1.9977 -0.1530 C.ar 1 UNK -0.0142 23 C22 2.0502 -0.0747 -0.1570 C.ar 1 UNK 0.0398 24 C23 -4.0083 -2.1309 0.5517 C.ar 1 UNK 0.1215 25 C24 0.7701 -0.8737 -0.0366 C.2 1 UNK 0.2205 26 C25 2.7300 8.4714 -0.1025 C.3 1 UNK 0.5752 27 F 2.4707 8.2795 -1.4248 F 1 UNK -0.1328 28 F1 3.0709 9.7725 0.0970 F 1 UNK -0.1328 29 F2 1.6168 8.1882 0.6276 F 1 UNK -0.1328 30 N -2.8682 -2.8150 0.7865 N.ar 1 UNK -0.2382 31 N1 -0.3400 -0.2802 0.1660 N.2 1 UNK -0.2116 32 N2 -5.2004 -2.7630 0.6491 N.pl3 1 UNK -0.3103 33 O 0.8402 -2.1162 -0.1489 O.2 1 UNK -0.4920 34 O1 -7.3721 -4.2673 -0.2234 O.3 1 UNK -0.3708 35 O2 3.8276 7.6467 0.3190 O.3 1 UNK -0.4057 36 O3 11.3135 2.2168 0.9855 O.3 1 UNK -0.3027 37 O4 11.6201 -0.3504 0.6097 O.3 1 UNK -0.3027 38 O5 10.5620 1.1275 -1.2671 O.3 1 UNK -0.3027 39 O6 13.0046 1.3309 -0.6652 O.2 1 UNK -0.2277 40 P 11.6501 1.0857 -0.0949 P.3 1 UNK 0.4698 41 O7 -0.8542 -12.2830 -1.4574 O.3 1 UNK -0.3027 42 O8 -0.5916 -14.7337 -0.5906 O.3 1 UNK -0.3027 43 O9 -1.9636 -12.9970 0.7977 O.3 1 UNK -0.3027 44 O10 0.5434 -12.8060 0.5780 O.2 1 UNK -0.2277 45 P1 -0.6936 -13.1976 -0.1546 P.3 1 UNK 0.4698 46 H -8.5547 -1.2862 -1.1698 H 1 UNK 0.0255 47 H1 -9.1402 -2.3152 0.1152 H 1 UNK 0.0255 48 H2 -9.2022 -2.8659 -1.5419 H 1 UNK 0.0255 49 H3 -5.4167 -6.8487 0.6102 H 1 UNK 0.0255 50 H4 -6.9354 -6.8868 -0.2530 H 1 UNK 0.0255 51 H5 -6.8823 -6.3138 1.3969 H 1 UNK 0.0255 52 H6 1.0668 3.1389 0.4336 H 1 UNK 0.0278 53 H7 0.4450 1.7470 1.2874 H 1 UNK 0.0278 54 H8 0.1010 1.9543 -0.4131 H 1 UNK 0.0278 55 H9 5.3076 -0.6341 -0.7716 H 1 UNK 0.0618 56 H10 5.3770 1.7809 -0.5321 H 1 UNK 0.0624 57 H11 3.1923 -1.8021 -0.5529 H 1 UNK 0.0625 58 H12 5.3476 3.4212 0.8277 H 1 UNK 0.0625 59 H13 1.5295 3.9094 -0.8589 H 1 UNK 0.0625 60 H14 -2.6501 0.8506 -0.1533 H 1 UNK 0.0640 61 H15 5.5716 5.8260 1.0206 H 1 UNK 0.0654 62 H16 1.7459 6.3140 -0.6509 H 1 UNK 0.0654 63 H17 -4.8161 -0.2440 0.0427 H 1 UNK 0.0652 64 H18 -0.8060 -2.7880 0.8450 H 1 UNK 0.0852 65 H19 -7.0152 -1.9505 1.2345 H 1 UNK 0.0489 66 H20 -6.2243 -1.1065 -0.0689 H 1 UNK 0.0489 67 H21 -4.2657 -4.5725 1.0291 H 1 UNK 0.0489 68 H22 -5.6980 -4.2759 1.9778 H 1 UNK 0.0489 69 H23 -6.7147 -2.9050 -1.6147 H 1 UNK 0.0609 70 H24 -5.5751 -4.9296 -0.9692 H 1 UNK 0.0609 71 H25 1.6691 -2.5272 -0.2975 H 1 UNK 0.2937 72 H26 10.4317 2.0571 1.3568 H 1 UNK 0.2220 73 H27 10.7383 -0.5100 0.9810 H 1 UNK 0.2220 74 H28 9.6803 0.9679 -0.8956 H 1 UNK 0.2220 75 H29 -1.6595 -12.5380 -1.9342 H 1 UNK 0.2220 76 H30 -1.3969 -14.9886 -1.0675 H 1 UNK 0.2220 77 H31 -2.7688 -13.2519 0.3208 H 1 UNK 0.2220 @BOND 1 5 4 ar 2 4 6 ar 3 10 7 ar 4 11 8 ar 5 9 12 ar 6 16 1 1 7 14 16 1 8 17 2 1 9 15 17 1 10 18 3 1 11 7 19 ar 12 8 19 ar 13 20 9 ar 14 20 13 ar 15 21 10 ar 16 21 11 ar 17 22 5 ar 18 22 18 ar 19 19 22 1 20 23 6 ar 21 18 23 ar 22 12 24 ar 23 23 25 1 24 26 27 1 25 26 28 1 26 26 29 1 27 13 30 ar 28 30 24 ar 29 31 20 1 30 25 31 2 31 32 14 1 32 32 15 1 33 24 32 1 34 25 33 1 35 16 34 1 36 17 34 1 37 35 21 1 38 35 26 1 39 40 36 1 40 40 37 1 41 40 38 1 42 40 39 2 43 45 41 1 44 45 42 1 45 45 43 1 46 45 44 2 47 1 46 1 48 1 47 1 49 1 48 1 50 2 49 1 51 2 50 1 52 2 51 1 53 3 52 1 54 3 53 1 55 3 54 1 56 4 55 1 57 5 56 1 58 6 57 1 59 7 58 1 60 8 59 1 61 9 60 1 62 10 61 1 63 11 62 1 64 12 63 1 65 13 64 1 66 14 65 1 67 14 66 1 68 15 67 1 69 15 68 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-0.2548 -1.0670 C.2 1 UNK 0.3044 20 C8 -1.5240 -2.7593 1.6564 C.2 1 UNK 0.3046 21 C9 3.5978 0.6196 0.1967 C.ar 1 UNK 0.1160 22 C10 4.4684 -0.5450 -0.0613 C.ar 1 UNK 0.4200 23 C11 -0.0763 4.3433 0.6369 C.2 1 UNK 0.3040 24 C12 -4.5536 -1.0884 -2.0549 C.3 1 UNK 0.0332 25 C13 -1.6645 -4.2512 1.6704 C.3 1 UNK 0.0332 26 C14 0.3750 5.4678 -0.2451 C.3 1 UNK 0.0332 27 H 4.3631 -2.4540 -0.7378 H 1 UNK 0.4575 28 H1 -2.3956 -0.0801 1.1342 H 1 UNK 0.0803 29 H2 -0.0360 -0.7170 1.3715 H 1 UNK 0.0869 30 H3 -2.1181 1.4789 -1.0125 H 1 UNK 0.0671 31 H4 0.0712 -1.3563 -1.5414 H 1 UNK 0.1453 32 H5 -1.7747 2.4043 1.1866 H 1 UNK 0.0725 33 H6 -0.1516 1.7738 1.2212 H 1 UNK 0.0725 34 H7 1.7003 1.3504 0.1341 H 1 UNK 0.1376 35 H8 3.9961 1.4972 0.5658 H 1 UNK 0.0780 36 H9 -4.0176 -1.9953 -2.2423 H 1 UNK 0.0342 37 H10 -4.6650 -0.5444 -2.9695 H 1 UNK 0.0342 38 H11 -5.5198 -1.3206 -1.6581 H 1 UNK 0.0342 39 H12 -1.1259 -4.6679 0.8451 H 1 UNK 0.0342 40 H13 -2.6989 -4.5128 1.5898 H 1 UNK 0.0342 41 H14 -1.2690 -4.6381 2.5863 H 1 UNK 0.0342 42 H15 0.2793 5.1773 -1.2705 H 1 UNK 0.0342 43 H16 1.3983 5.6983 -0.0337 H 1 UNK 0.0342 44 H17 -0.2303 6.3306 -0.0608 H 1 UNK 0.0342 @BOND 1 1 14 1 2 1 15 1 3 2 12 1 4 2 19 1 5 3 13 1 6 3 20 1 7 4 16 1 8 4 23 1 9 5 17 2 10 6 19 2 11 7 20 2 12 8 22 2 13 9 23 2 14 10 15 1 15 10 17 ar 16 10 18 ar 17 11 17 ar 18 11 22 ar 19 12 13 1 20 12 14 1 21 13 15 1 22 14 16 1 23 18 21 ar 24 19 24 1 25 20 25 1 26 21 22 ar 27 23 26 1 28 11 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 18 34 1 36 21 35 1 37 24 36 1 38 24 37 1 39 24 38 1 40 25 39 1 41 25 40 1 42 25 41 1 43 26 42 1 44 26 43 1 45 26 44 1 @MOLECULE FDBD01712 3 2 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0000 0.0000 0.0000 O.3 1 UNK -0.4105 2 H 0.0000 0.0000 0.0000 H 1 UNK 0.2052 3 H1 0.0000 0.0000 0.0000 H 1 UNK 0.2052 @BOND 1 1 2 1 2 1 3 1 @MOLECULE FDBD01713 88 70 0 0 0 SMALL USER_CHARGES @ATOM 1 Fe -5.1193 -9.3755 0.0516 Fe 1 UNK 0.0000 2 Fe1 -2.6478 -6.8106 -0.4334 Fe 1 UNK 0.0000 3 Fe2 0.6163 -7.4753 0.6593 Fe 1 UNK 0.0000 4 Fe3 3.9671 -8.3017 -0.3062 Fe 1 UNK 0.0000 5 Fe4 7.5161 -8.0415 0.1323 Fe 1 UNK 0.0000 6 Na 10.3401 -6.9927 -0.0222 Na 1 UNK 0.0000 7 Na1 8.7765 -10.7845 -0.0180 Na 1 UNK 0.0000 8 O 1.6566 3.8879 0.7185 O.3 1 UNK 0.0000 9 O1 -0.1174 2.7560 -0.3761 O.3 1 UNK 0.0000 10 O2 0.9036 0.6899 -0.8777 O.3 1 UNK 0.0000 11 O3 -0.7077 5.3570 -0.2775 O.3 1 UNK 0.0000 12 O4 2.4276 6.4842 -1.4132 O.3 1 UNK 0.0000 13 O5 -1.5873 1.5312 1.6898 O.3 1 UNK 0.0000 14 O6 -1.6733 -1.3487 1.6852 O.3 1 UNK 0.0000 15 O7 0.7895 -2.5866 0.8189 O.3 1 UNK 0.0000 16 O8 3.0271 2.3454 -1.0082 O.3 1 UNK 0.0000 17 O9 3.5663 4.8249 2.6867 O.3 1 UNK 0.0000 18 O10 3.0812 -2.2239 -0.8555 O.3 1 UNK 0.0000 19 O11 -10.5842 -0.5097 0.0001 O.3 1 UNK 0.0000 20 O12 -10.6001 2.5307 0.0003 O.3 1 UNK 0.0000 21 O13 1.5418 11.5337 -0.0284 O.3 1 UNK 0.0000 22 O14 -5.7432 -5.8897 0.1477 O.3 1 UNK 0.0000 23 O15 -2.7952 -3.5843 0.2103 O.3 1 UNK 0.0000 24 O16 -1.5497 -9.9736 -0.0041 O.3 1 UNK 0.0000 25 O17 -0.2600 -4.4911 -1.1049 O.3 1 UNK 0.0000 26 O18 2.5171 -4.9482 -0.0289 O.3 1 UNK 0.0000 27 O19 1.5064 -10.6271 -0.0412 O.3 1 UNK 0.0000 28 O20 5.5093 -5.3097 -0.1071 O.3 1 UNK 0.0000 29 O21 8.5546 -4.9158 -0.0399 O.3 1 UNK 0.0000 30 O22 6.0465 -11.0217 -0.0192 O.3 1 UNK 0.0000 31 C 1.0020 3.6432 -0.5310 C.3 1 UNK 0.0000 32 C1 0.5279 5.0537 -0.9317 C.3 1 UNK 0.0000 33 C2 1.6154 5.9789 -0.3511 C.3 1 UNK 0.0000 34 C3 2.4674 5.0516 0.5367 C.3 1 UNK 0.0000 35 C4 0.2828 1.4817 0.1440 C.3 1 UNK 0.0000 36 C5 -0.9629 0.7442 0.6722 C.3 1 UNK 0.0000 37 C6 -0.5244 -0.6061 1.2690 C.3 1 UNK 0.0000 38 C7 0.2623 -1.4040 0.2114 C.3 1 UNK 0.0000 39 C8 1.4151 -0.5322 -0.3309 C.3 1 UNK 0.0000 40 C9 2.0042 3.1519 -1.6002 C.3 1 UNK 0.0000 41 C10 2.7794 5.7146 1.8905 C.3 1 UNK 0.0000 42 C11 2.1706 -1.2888 -1.4398 C.3 1 UNK 0.0000 43 H -1.4082 4.7850 -0.6283 H 1 UNK 0.0000 44 H1 1.8966 7.0691 -1.9761 H 1 UNK 0.0000 45 H2 -1.8643 2.3823 1.3159 H 1 UNK 0.0000 46 H3 -2.1632 -0.8405 2.3505 H 1 UNK 0.0000 47 H4 0.0600 -3.1291 1.1571 H 1 UNK 0.0000 48 H5 3.6435 2.0487 -1.6959 H 1 UNK 0.0000 49 H6 3.7629 5.2426 3.5398 H 1 UNK 0.0000 50 H7 3.5538 -2.6971 -1.5581 H 1 UNK 0.0000 51 H8 -9.6142 -0.5097 0.0001 H 1 UNK 0.0000 52 H9 -10.9075 0.3715 -0.2444 H 1 UNK 0.0000 53 H10 -9.6301 2.5307 0.0003 H 1 UNK 0.0000 54 H11 -10.9234 2.4326 -0.9090 H 1 UNK 0.0000 55 H12 2.5118 11.5337 -0.0284 H 1 UNK 0.0000 56 H13 1.2185 11.6679 -0.9330 H 1 UNK 0.0000 57 H14 -4.7732 -5.8897 0.1477 H 1 UNK 0.0000 58 H15 -6.0665 -6.6348 0.6780 H 1 UNK 0.0000 59 H16 -1.8252 -3.5843 0.2103 H 1 UNK 0.0000 60 H17 -3.1185 -4.4880 0.0702 H 1 UNK 0.0000 61 H18 -0.5797 -9.9736 -0.0041 H 1 UNK 0.0000 62 H19 -1.8730 -10.8856 -0.0719 H 1 UNK 0.0000 63 H20 0.7100 -4.4911 -1.1049 H 1 UNK 0.0000 64 H21 -0.5833 -3.5766 -1.0962 H 1 UNK 0.0000 65 H22 3.4871 -4.9482 -0.0289 H 1 UNK 0.0000 66 H23 2.1938 -5.1599 0.8608 H 1 UNK 0.0000 67 H24 2.4764 -10.6271 -0.0412 H 1 UNK 0.0000 68 H25 1.1831 -11.2088 -0.7469 H 1 UNK 0.0000 69 H26 6.4793 -5.3097 -0.1071 H 1 UNK 0.0000 70 H27 5.1860 -4.7965 -0.8640 H 1 UNK 0.0000 71 H28 9.5246 -4.9158 -0.0399 H 1 UNK 0.0000 72 H29 8.2313 -5.6859 0.4533 H 1 UNK 0.0000 73 H30 7.0165 -11.0217 -0.0192 H 1 UNK 0.0000 74 H31 5.7232 -10.5204 -0.7841 H 1 UNK 0.0000 75 H32 0.3836 5.1531 -1.9873 H 1 UNK 0.0000 76 H33 1.2074 6.8118 0.1824 H 1 UNK 0.0000 77 H34 3.4143 4.8258 0.0925 H 1 UNK 0.0000 78 H35 0.9885 1.6345 0.9337 H 1 UNK 0.0000 79 H36 -1.6563 0.5835 -0.1267 H 1 UNK 0.0000 80 H37 0.1024 -0.4320 2.1185 H 1 UNK 0.0000 81 H38 -0.3821 -1.6765 -0.5982 H 1 UNK 0.0000 82 H39 2.0779 -0.3125 0.4799 H 1 UNK 0.0000 83 H40 1.4804 2.5724 -2.3315 H 1 UNK 0.0000 84 H41 2.4621 4.0042 -2.0571 H 1 UNK 0.0000 85 H42 3.3227 6.6217 1.7266 H 1 UNK 0.0000 86 H43 1.8642 5.9340 2.3996 H 1 UNK 0.0000 87 H44 1.4684 -1.8132 -2.0536 H 1 UNK 0.0000 88 H45 2.7179 -0.5882 -2.0352 H 1 UNK 0.0000 @BOND 1 31 8 1 2 8 34 1 3 10 35 1 4 39 10 1 5 40 16 1 6 41 17 1 7 42 18 1 8 9 31 1 9 31 32 1 10 31 40 1 11 32 11 1 12 32 33 1 13 33 12 1 14 33 34 1 15 34 41 1 16 35 9 1 17 35 36 1 18 36 13 1 19 37 36 1 20 37 14 1 21 38 37 1 22 38 15 1 23 39 38 1 24 39 42 1 25 11 43 1 26 12 44 1 27 13 45 1 28 14 46 1 29 15 47 1 30 16 48 1 31 17 49 1 32 18 50 1 33 19 51 1 34 19 52 1 35 20 53 1 36 20 54 1 37 21 55 1 38 21 56 1 39 22 57 1 40 22 58 1 41 23 59 1 42 23 60 1 43 24 61 1 44 24 62 1 45 25 63 1 46 25 64 1 47 26 65 1 48 26 66 1 49 27 67 1 50 27 68 1 51 28 69 1 52 28 70 1 53 29 71 1 54 29 72 1 55 30 73 1 56 30 74 1 57 32 75 1 58 33 76 1 59 34 77 1 60 35 78 1 61 36 79 1 62 37 80 1 63 38 81 1 64 39 82 1 65 40 83 1 66 40 84 1 67 41 85 1 68 41 86 1 69 42 87 1 70 42 88 1 @MOLECULE FDBD01714 31 24 0 0 0 SMALL USER_CHARGES @ATOM 1 Fe -0.0331 -7.8443 0.5120 Fe 1 UNK 0.0000 2 Fe1 1.9863 -3.5271 -3.1495 Fe 1 UNK 0.0000 3 O -0.3246 -5.6162 -1.8683 O.2 1 UNK -0.6600 4 O1 -1.7519 -5.0485 0.1392 O.3 1 UNK -0.6600 5 P -0.8968 -4.4822 -1.0888 P.3 1 UNK 0.0000 6 O2 -1.8585 -3.6316 -2.0430 O.3 1 UNK -0.6600 7 O3 0.2735 -3.5280 -0.5557 O.3 1 UNK 0.0000 8 P1 1.3045 -4.2733 0.4163 P.3 1 UNK 0.0000 9 O4 2.0116 -5.4861 -0.3513 O.3 1 UNK -0.6600 10 O5 0.5984 -4.7875 1.6232 O.2 1 UNK -0.6600 11 O6 2.4286 -3.2343 0.8802 O.3 1 UNK -0.6600 12 O7 0.4041 -1.0570 1.2556 O.2 1 UNK -0.6600 13 O8 -1.4622 -1.1640 -0.4224 O.3 1 UNK -0.6600 14 P2 -0.0360 -0.5330 -0.0692 P.3 1 UNK 0.0000 15 O9 -0.1726 1.0603 0.0001 O.3 1 UNK -0.6600 16 O10 1.0107 -0.9644 -1.2025 O.3 1 UNK 0.0000 17 P3 2.4486 -0.2843 -1.0120 P.3 1 UNK 0.0000 18 O11 2.3239 1.3003 -1.1985 O.3 1 UNK -0.6600 19 O12 3.0036 -0.5862 0.3378 O.2 1 UNK -0.6600 20 O13 3.4455 -0.8614 -2.1220 O.3 1 UNK -0.6600 21 O14 -1.7649 4.6189 1.5684 O.2 1 UNK -0.6600 22 O15 -2.6018 4.1848 -0.7641 O.3 1 UNK -0.6600 23 P4 -1.4189 4.7872 0.1289 P.3 1 UNK 0.0000 24 O16 -1.2611 6.3444 -0.2011 O.3 1 UNK -0.6600 25 O17 -0.0676 3.9976 -0.2142 O.3 1 UNK 0.0000 26 P5 1.1929 4.5545 0.6026 P.3 1 UNK 0.0000 27 O18 1.4518 6.0893 0.2284 O.3 1 UNK -0.6600 28 O19 0.9546 4.4331 2.0689 O.2 1 UNK -0.6600 29 O20 2.4892 3.7023 0.2144 O.3 1 UNK -0.6600 30 Fe2 1.9227 1.4520 2.4848 Fe 1 UNK 0.0000 31 Fe3 -4.2725 6.7995 1.0924 Fe 1 UNK 0.0000 @BOND 1 3 5 2 2 5 4 1 3 5 6 1 4 5 7 1 5 7 8 1 6 8 9 1 7 8 10 2 8 8 11 1 9 12 14 2 10 14 13 1 11 14 15 1 12 14 16 1 13 16 17 1 14 17 18 1 15 17 19 2 16 17 20 1 17 21 23 2 18 23 22 1 19 23 24 1 20 23 25 1 21 25 26 1 22 26 27 1 23 26 28 2 24 26 29 1 @MOLECULE FDBD01715 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 F -4.1700 -3.4352 -0.4537 F 1 UNK -0.2467 2 O -5.4761 0.9901 0.5632 O.3 1 UNK -0.3742 3 O1 -3.2422 1.8109 -0.8812 O.3 1 UNK -0.4897 4 O2 -6.1947 -1.6920 0.2200 O.3 1 UNK -0.3750 5 N 8.4480 -0.9935 0.4091 N.pl3 1 UNK -0.3469 6 C -5.3759 2.3255 0.0835 C.3 1 UNK 0.0818 7 C1 -3.9120 2.7124 -0.0011 C.3 1 UNK 0.1128 8 C2 0.7673 1.1150 -0.1679 C.ar 1 UNK -0.0248 9 C3 -6.8306 0.5730 0.6628 C.3 1 UNK 0.0711 10 C4 -1.9214 1.5821 -0.6462 C.ar 1 UNK 0.1206 11 C5 -6.8719 -0.8609 1.1549 C.3 1 UNK 0.0711 12 C6 4.3589 -0.3225 -0.2761 C.ar 1 UNK -0.0249 13 C7 -0.0033 0.1160 -0.7396 C.ar 1 UNK -0.0511 14 C8 0.2216 2.3429 0.1697 C.ar 1 UNK -0.0511 15 C9 -1.3570 0.3510 -0.9806 C.ar 1 UNK -0.0194 16 C10 -1.1321 2.5781 -0.0711 C.ar 1 UNK -0.0194 17 C11 2.1974 0.8675 0.0872 C.2 1 UNK -0.0540 18 C12 2.9429 -0.0902 -0.5134 C.2 1 UNK -0.0540 19 C13 7.0750 -0.7683 0.1790 C.ar 1 UNK 0.0269 20 C14 5.1169 -1.0249 -1.2130 C.ar 1 UNK -0.0529 21 C15 4.9587 0.1569 0.8883 C.ar 1 UNK -0.0529 22 C16 6.4750 -1.2477 -0.9856 C.ar 1 UNK -0.0403 23 C17 6.3167 -0.0658 1.1157 C.ar 1 UNK -0.0403 24 C18 -6.2022 -3.0519 0.6315 C.3 1 UNK 0.0759 25 C19 -5.4569 -3.8754 -0.3947 C.3 1 UNK 0.1134 26 C20 9.2679 -0.0931 1.1591 C.3 1 UNK -0.0024 27 H 8.8603 -1.8064 0.0370 H 1 UNK 0.1457 28 H1 -5.8833 2.9866 0.7547 H 1 UNK 0.0594 29 H2 -5.8245 2.3957 -0.8854 H 1 UNK 0.0594 30 H3 -3.8261 3.7106 -0.3769 H 1 UNK 0.0720 31 H4 -3.4689 2.6634 0.9716 H 1 UNK 0.0720 32 H5 -7.2967 0.6358 -0.2983 H 1 UNK 0.0583 33 H6 -7.3536 1.2055 1.3493 H 1 UNK 0.0583 34 H7 -6.3902 -0.9269 2.1081 H 1 UNK 0.0583 35 H8 -7.8885 -1.1803 1.2518 H 1 UNK 0.0583 36 H9 0.4197 -0.7928 -0.9847 H 1 UNK 0.0625 37 H10 0.8105 3.0760 0.5949 H 1 UNK 0.0625 38 H11 -1.9409 -0.3858 -1.4062 H 1 UNK 0.0654 39 H12 -1.5496 3.4889 0.1762 H 1 UNK 0.0654 40 H13 2.6682 1.4721 0.7785 H 1 UNK 0.0624 41 H14 2.4685 -0.7042 -1.1938 H 1 UNK 0.0624 42 H15 4.6729 -1.3797 -2.0744 H 1 UNK 0.0624 43 H16 4.3978 0.6763 1.5815 H 1 UNK 0.0624 44 H17 7.0359 -1.7672 -1.6789 H 1 UNK 0.0636 45 H18 6.7606 0.2892 1.9771 H 1 UNK 0.0636 46 H19 -7.2114 -3.3992 0.7072 H 1 UNK 0.0585 47 H20 -5.7286 -3.1455 1.5864 H 1 UNK 0.0585 48 H21 -5.4724 -4.9066 -0.1095 H 1 UNK 0.0638 49 H22 -5.9222 -3.7736 -1.3528 H 1 UNK 0.0638 50 H23 8.6767 0.7342 1.4923 H 1 UNK 0.0425 51 H24 10.0642 0.2640 0.5400 H 1 UNK 0.0425 52 H25 9.6762 -0.6038 2.0061 H 1 UNK 0.0425 @BOND 1 1 25 1 2 2 6 1 3 2 9 1 4 3 7 1 5 3 10 1 6 4 11 1 7 4 24 1 8 5 19 1 9 5 26 1 10 6 7 1 11 8 13 ar 12 8 14 ar 13 8 17 1 14 9 11 1 15 10 15 ar 16 10 16 ar 17 12 18 1 18 12 20 ar 19 12 21 ar 20 13 15 ar 21 14 16 ar 22 17 18 2 23 19 22 ar 24 19 23 ar 25 20 22 ar 26 21 23 ar 27 24 25 1 28 5 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 9 32 1 34 9 33 1 35 11 34 1 36 11 35 1 37 13 36 1 38 14 37 1 39 15 38 1 40 16 39 1 41 17 40 1 42 18 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 26 50 1 52 26 51 1 53 26 52 1 @MOLECULE FDBD01716 51 52 0 0 0 SMALL GASTEIGER @ATOM 1 F 11.0974 0.6716 -1.0523 F 1 UNK -0.2467 2 O 5.0671 -0.6602 -0.2418 O.3 1 UNK -0.3742 3 O1 2.4482 -0.8286 0.7311 O.3 1 UNK -0.4740 4 O2 8.5121 0.4858 -0.1175 O.3 1 UNK -0.3750 5 N -9.4684 0.5414 -0.3704 N.pl3 1 UNK -0.3469 6 N1 0.3751 -1.1348 -0.2650 N.ar 1 UNK -0.2207 7 C 4.4234 -1.9173 -0.0719 C.3 1 UNK 0.0819 8 C1 6.4746 -0.7704 -0.0821 C.3 1 UNK 0.0711 9 C2 2.9287 -1.7363 -0.2533 C.3 1 UNK 0.1145 10 C3 7.1051 0.5920 -0.2974 C.3 1 UNK 0.0711 11 C4 -5.3417 -0.2163 -0.1731 C.ar 1 UNK -0.0249 12 C5 -1.5585 0.0273 0.6045 C.ar 1 UNK -0.0067 13 C6 -8.0827 0.2870 -0.3036 C.ar 1 UNK 0.0269 14 C7 1.1102 -0.5345 0.6978 C.ar 1 UNK 0.2147 15 C8 -3.9127 -0.4789 -0.1066 C.2 1 UNK -0.0540 16 C9 -6.2281 -1.2529 -0.4650 C.ar 1 UNK -0.0529 17 C10 -5.8258 1.0722 0.0533 C.ar 1 UNK -0.0529 18 C11 -3.0034 0.3040 0.5207 C.2 1 UNK -0.0526 19 C12 -7.5986 -1.0014 -0.5301 C.ar 1 UNK -0.0403 20 C13 -7.1962 1.3238 -0.0121 C.ar 1 UNK -0.0403 21 C14 -0.7692 0.6254 1.5806 C.ar 1 UNK -0.0481 22 C15 0.5915 0.3444 1.6351 C.ar 1 UNK 0.0005 23 C16 9.1572 1.7373 -0.3079 C.3 1 UNK 0.0759 24 C17 -0.9436 -0.8373 -0.2866 C.ar 1 UNK 0.0385 25 C18 10.6459 1.5520 -0.1174 C.3 1 UNK 0.1134 26 C19 -10.0079 1.8046 -0.7687 C.3 1 UNK -0.0024 27 H -10.0917 -0.1825 -0.1324 H 1 UNK 0.1457 28 H1 4.6226 -2.2923 0.9102 H 1 UNK 0.0594 29 H2 4.7933 -2.6131 -0.7957 H 1 UNK 0.0594 30 H3 6.8637 -1.4629 -0.7990 H 1 UNK 0.0583 31 H4 6.6999 -1.1209 0.9035 H 1 UNK 0.0583 32 H5 2.7308 -1.3447 -1.2292 H 1 UNK 0.0720 33 H6 2.4351 -2.6796 -0.1462 H 1 UNK 0.0720 34 H7 6.8952 0.9314 -1.2902 H 1 UNK 0.0583 35 H8 6.7029 1.2912 0.4056 H 1 UNK 0.0583 36 H9 -3.5640 -1.3299 -0.5749 H 1 UNK 0.0624 37 H10 -5.8699 -2.2061 -0.6328 H 1 UNK 0.0624 38 H11 -5.1700 1.8393 0.2692 H 1 UNK 0.0624 39 H12 -3.3498 1.1627 0.9763 H 1 UNK 0.0624 40 H13 -8.2543 -1.7685 -0.7458 H 1 UNK 0.0636 41 H14 -7.5543 2.2771 0.1552 H 1 UNK 0.0636 42 H15 -1.1916 1.2753 2.2619 H 1 UNK 0.0626 43 H16 1.1960 0.7768 2.3511 H 1 UNK 0.0671 44 H17 8.7885 2.4442 0.4057 H 1 UNK 0.0585 45 H18 8.9594 2.1020 -1.2942 H 1 UNK 0.0585 46 H19 -1.5283 -1.2817 -1.0116 H 1 UNK 0.0837 47 H20 11.1442 2.4914 -0.2366 H 1 UNK 0.0638 48 H21 10.8447 1.1762 0.8645 H 1 UNK 0.0638 49 H22 -9.2082 2.4793 -0.9929 H 1 UNK 0.0425 50 H23 -10.6008 2.2059 0.0265 H 1 UNK 0.0425 51 H24 -10.6183 1.6737 -1.6377 H 1 UNK 0.0425 @BOND 1 1 25 1 2 2 7 1 3 2 8 1 4 3 9 1 5 3 14 1 6 4 10 1 7 4 23 1 8 5 13 1 9 5 26 1 10 6 14 ar 11 6 24 ar 12 7 9 1 13 8 10 1 14 11 15 1 15 11 16 ar 16 11 17 ar 17 12 18 1 18 12 21 ar 19 12 24 ar 20 13 19 ar 21 13 20 ar 22 14 22 ar 23 15 18 2 24 16 19 ar 25 17 20 ar 26 21 22 ar 27 23 25 1 28 5 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 9 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 20 41 1 43 21 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 @MOLECULE FDBD01717 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 F -2.0594 1.3710 0.0599 F 1 UNK -0.2349 2 O 0.4373 1.6493 -0.2054 O.3 1 UNK -0.3865 3 O1 -0.7248 -0.7351 -1.2439 O.3 1 UNK -0.3858 4 O2 2.1072 -1.5249 0.5780 O.3 1 UNK -0.3869 5 O3 4.2942 -0.0832 -0.3928 O.3 1 UNK -0.3924 6 O4 -4.0500 -0.3349 -0.4079 O.2 1 UNK -0.2979 7 C 0.6242 0.3811 0.4194 C.3 1 UNK 0.1121 8 C1 -0.6261 -0.4783 0.1565 C.3 1 UNK 0.1210 9 C2 1.9208 -0.2767 -0.0929 C.3 1 UNK 0.1065 10 C3 -1.9363 0.1453 0.6488 C.3 1 UNK 0.1835 11 C4 3.1581 0.5873 0.1443 C.3 1 UNK 0.0727 12 C5 -3.1452 -0.7008 0.3359 C.2 1 UNK 0.1566 13 H -0.3804 2.0544 0.1235 H 1 UNK 0.2100 14 H1 0.1031 -1.1301 -1.5593 H 1 UNK 0.2100 15 H2 1.3292 -2.0869 0.4374 H 1 UNK 0.2100 16 H3 5.0868 0.4568 -0.2478 H 1 UNK 0.2095 17 H4 0.7388 0.4885 1.4778 H 1 UNK 0.0647 18 H5 -0.4972 -1.3798 0.7182 H 1 UNK 0.0653 19 H6 1.8113 -0.4080 -1.1491 H 1 UNK 0.0643 20 H7 -1.8957 0.2233 1.7152 H 1 UNK 0.0756 21 H8 3.0353 1.5328 -0.3414 H 1 UNK 0.0584 22 H9 3.2933 0.7497 1.1932 H 1 UNK 0.0584 23 H10 -3.2149 -1.6348 0.7693 H 1 UNK 0.1058 @BOND 1 1 10 1 2 2 7 1 3 3 8 1 4 4 9 1 5 5 11 1 6 6 12 2 7 7 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 2 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 7 17 1 17 8 18 1 18 9 19 1 19 10 20 1 20 11 21 1 21 11 22 1 22 12 23 1 @MOLECULE FDBD01718 30 32 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0963 1.4248 -0.2673 S.2 1 UNK -0.0671 2 F -3.9330 2.2512 0.3370 F 1 UNK -0.2035 3 O 6.2561 0.7436 -0.0607 O.3 1 UNK -0.5067 4 N 1.0320 -1.1207 0.1431 N.ar 1 UNK -0.2390 5 N1 -5.3622 -0.0900 -0.1338 N.pl3 1 UNK -0.3447 6 C -1.1636 -0.0681 -0.0656 C.ar 1 UNK 0.0100 7 C1 0.2797 -0.0610 -0.0415 C.ar 1 UNK 0.1095 8 C2 2.6063 0.6080 -0.1077 C.ar 1 UNK 0.0430 9 C3 2.3693 -0.7529 0.1084 C.ar 1 UNK 0.0791 10 C4 -1.8691 1.1149 0.1510 C.ar 1 UNK -0.0149 11 C5 -1.8506 -1.2578 -0.3040 C.ar 1 UNK -0.0501 12 C6 -3.9519 -0.0814 -0.1091 C.ar 1 UNK 0.0626 13 C7 -3.2638 1.1083 0.1291 C.ar 1 UNK 0.1447 14 C8 -3.2452 -1.2644 -0.3256 C.ar 1 UNK -0.0374 15 C9 3.9069 1.1336 -0.1689 C.ar 1 UNK -0.0043 16 C10 3.4751 -1.6161 0.2692 C.ar 1 UNK -0.0317 17 C11 4.9836 0.2578 -0.0069 C.ar 1 UNK 0.1180 18 C12 4.7727 -1.0996 0.2096 C.ar 1 UNK -0.0181 19 C13 -6.1387 -1.2300 0.2438 C.3 1 UNK -0.0023 20 H 6.4029 1.6575 -0.2064 H 1 UNK 0.2921 21 H1 -5.8327 0.7247 -0.4238 H 1 UNK 0.1458 22 H2 -1.3597 1.9949 0.3274 H 1 UNK 0.0653 23 H3 -1.3276 -2.1329 -0.4644 H 1 UNK 0.0625 24 H4 -3.7543 -2.1446 -0.5018 H 1 UNK 0.0637 25 H5 4.0636 2.1409 -0.3294 H 1 UNK 0.0666 26 H6 3.3259 -2.6245 0.4301 H 1 UNK 0.0640 27 H7 5.5807 -1.7307 0.3272 H 1 UNK 0.0655 28 H8 -5.4854 -2.0272 0.5313 H 1 UNK 0.0425 29 H9 -6.7396 -1.5425 -0.5845 H 1 UNK 0.0425 30 H10 -6.7720 -0.9733 1.0672 H 1 UNK 0.0425 @BOND 1 1 7 ar 2 1 8 ar 3 2 13 1 4 3 17 1 5 4 7 ar 6 4 9 ar 7 5 12 1 8 5 19 1 9 6 7 1 10 6 10 ar 11 6 11 ar 12 8 9 ar 13 8 15 ar 14 9 16 ar 15 10 13 ar 16 11 14 ar 17 12 13 ar 18 12 14 ar 19 15 17 ar 20 16 18 ar 21 17 18 ar 22 3 20 1 23 5 21 1 24 10 22 1 25 11 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 18 27 1 30 19 28 1 31 19 29 1 32 19 30 1 @MOLECULE FDBD01719 2 1 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5560 0.0000 0.0000 N.1 1 UNK 0.0000 2 N1 0.5560 0.0000 0.0000 N.1 1 UNK 0.0000 @BOND 1 1 2 3 @MOLECULE FDBD01721 21 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.1629 2.0980 0.4617 C.3 1 UNK 0.0000 2 C1 0.6479 2.3392 -0.9286 C.2 1 UNK 0.0000 3 O 1.2610 3.1682 -1.6525 O.co2 1 UNK -0.5000 4 O1 -0.3814 1.7112 -1.2935 O.co2 1 UNK -0.5000 5 C2 2.2604 1.0140 0.4881 C.3 1 UNK 0.0000 6 C3 3.4843 1.5143 -0.3095 C.3 1 UNK 0.0000 7 C4 4.6249 0.5411 -0.2249 C.2 1 UNK 0.0000 8 O2 4.7195 -0.3394 -1.1208 O.co2 1 UNK -0.5000 9 O3 5.4358 0.6627 0.7315 O.co2 1 UNK -0.5000 10 C5 1.7226 -0.2723 -0.0851 C.2 1 UNK 0.0000 11 O4 1.7778 -0.4409 -1.3333 O.co2 1 UNK -0.5000 12 O5 1.2653 -1.1378 0.7089 O.co2 1 UNK -0.5000 13 O6 2.6504 0.8128 1.8505 O.3 1 UNK 0.0000 14 Na -1.1749 4.4054 -0.9771 Na 1 UNK 0.0000 15 Na1 3.8233 -1.5605 1.3260 Na 1 UNK 0.0000 16 Na2 -0.0074 0.4582 2.3594 Na 1 UNK 0.0000 17 H 0.3500 1.7826 1.0819 H 1 UNK 0.0000 18 H1 1.5898 3.0112 0.8205 H 1 UNK 0.0000 19 H2 3.7991 2.4560 0.0893 H 1 UNK 0.0000 20 H3 3.2007 1.6142 -1.3364 H 1 UNK 0.0000 21 H4 2.9955 1.6433 2.2140 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 5 1 3 2 3 ar 4 2 4 ar 5 5 6 1 6 5 10 1 7 5 13 1 8 6 7 1 9 7 8 ar 10 7 9 ar 11 10 11 ar 12 10 12 ar 13 1 17 1 14 1 18 1 15 6 19 1 16 6 20 1 17 13 21 1 @MOLECULE FDBD01723 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C 7.0804 0.6185 -1.4937 C.3 1 UNK 0.0036 2 C1 10.5838 -8.6625 -0.2662 C.3 1 UNK 0.0371 3 C2 14.1746 -0.0970 -1.2332 C.3 1 UNK 0.0715 4 C3 5.4623 1.2490 0.3545 C.3 1 UNK 0.0428 5 C4 13.6947 1.7571 0.4029 C.3 1 UNK 0.0719 6 C5 2.9551 1.2600 0.5223 C.3 1 UNK 0.0716 7 C6 9.4103 -6.8179 0.5533 C.3 1 UNK 0.1227 8 C7 14.7583 0.7583 -0.0928 C.3 1 UNK 0.0977 9 C8 4.1766 0.4712 0.0156 C.3 1 UNK 0.0939 10 C9 9.4570 -5.3314 0.7465 C.2 1 UNK 0.2142 11 C10 10.7112 -1.1957 -0.5998 C.ar 1 UNK 0.0650 12 C11 8.4437 -1.1291 0.2632 C.ar 1 UNK 0.0659 13 C12 9.6337 -0.4726 -0.0709 C.ar 1 UNK 0.0398 14 C13 10.6276 -2.5916 -0.6853 C.ar 1 UNK 0.0531 15 C14 8.3622 -2.5219 0.1752 C.ar 1 UNK 0.0530 16 C15 9.4701 -3.2518 -0.2642 C.ar 1 UNK 0.0951 17 C16 11.9537 -0.4697 -1.0689 C.2 1 UNK 0.2173 18 C17 7.2398 -0.3388 0.7253 C.2 1 UNK 0.2485 19 I 9.7911 1.5540 0.2542 I 1 UNK -0.0422 20 I1 12.1783 -3.7150 -1.4346 I 1 UNK -0.0408 21 I2 6.6218 -3.4961 0.6732 I 1 UNK -0.0408 22 N 13.0983 -0.9115 -0.7190 N.2 1 UNK -0.2477 23 N1 9.4307 -4.5990 -0.2935 N.2 1 UNK -0.2134 24 N2 6.6157 0.5082 -0.1223 N.am 1 UNK -0.2980 25 O 14.1748 2.4338 1.5673 O.3 1 UNK -0.3924 26 O1 1.7540 0.5978 0.1175 O.3 1 UNK -0.3924 27 O2 15.8991 1.4741 -0.5733 O.3 1 UNK -0.3877 28 O3 4.2093 -0.8161 0.6390 O.3 1 UNK -0.3880 29 O4 9.5226 -4.8551 1.8903 O.2 1 UNK -0.4938 30 O5 11.8120 0.5538 -1.7878 O.2 1 UNK -0.4922 31 O6 6.8614 -0.5039 1.8741 O.2 1 UNK -0.2699 32 O7 10.6231 -7.2468 -0.0708 O.3 1 UNK -0.3737 33 H 6.4766 1.3288 -2.0188 H 1 UNK 0.0429 34 H1 7.0071 -0.3354 -1.9729 H 1 UNK 0.0429 35 H2 8.0999 0.9433 -1.4998 H 1 UNK 0.0429 36 H3 11.4914 -8.9834 -0.7332 H 1 UNK 0.0524 37 H4 9.7527 -8.9133 -0.8918 H 1 UNK 0.0524 38 H5 10.4778 -9.1504 0.6802 H 1 UNK 0.0524 39 H6 14.9401 -0.7283 -1.6338 H 1 UNK 0.0536 40 H7 13.8013 0.5431 -2.0051 H 1 UNK 0.0536 41 H8 5.5333 1.3761 1.4145 H 1 UNK 0.0491 42 H9 5.4340 2.2083 -0.1186 H 1 UNK 0.0491 43 H10 12.7957 1.2291 0.6437 H 1 UNK 0.0583 44 H11 13.4955 2.4735 -0.3665 H 1 UNK 0.0583 45 H12 2.9733 2.2475 0.1106 H 1 UNK 0.0583 46 H13 2.9869 1.3162 1.5903 H 1 UNK 0.0583 47 H14 8.5777 -7.0724 -0.0688 H 1 UNK 0.0658 48 H15 9.3023 -7.3015 1.5016 H 1 UNK 0.0658 49 H16 15.0493 0.1218 0.7166 H 1 UNK 0.0635 50 H17 4.1075 0.3448 -1.0447 H 1 UNK 0.0632 51 H18 14.3560 1.7859 2.2661 H 1 UNK 0.2095 52 H19 1.7238 0.5461 -0.8507 H 1 UNK 0.2095 53 H20 15.6337 2.0506 -1.3069 H 1 UNK 0.2100 54 H21 4.2720 -0.7080 1.6009 H 1 UNK 0.2099 55 H22 9.5401 -5.4242 2.6345 H 1 UNK 0.2935 56 H23 10.9533 0.8460 -2.0229 H 1 UNK 0.2937 @BOND 1 3 8 1 2 8 5 1 3 4 9 1 4 9 6 1 5 7 10 1 6 11 13 ar 7 12 13 ar 8 14 11 ar 9 15 12 ar 10 16 14 ar 11 16 15 ar 12 11 17 1 13 12 18 1 14 13 19 1 15 14 20 1 16 15 21 1 17 22 3 1 18 17 22 2 19 10 23 2 20 23 16 1 21 24 1 1 22 24 4 1 23 18 24 am 24 5 25 1 25 6 26 1 26 8 27 1 27 9 28 1 28 10 29 1 29 17 30 1 30 18 31 2 31 32 2 1 32 32 7 1 33 1 33 1 34 1 34 1 35 1 35 1 36 2 36 1 37 2 37 1 38 2 38 1 39 3 39 1 40 3 40 1 41 4 41 1 42 4 42 1 43 5 43 1 44 5 44 1 45 6 45 1 46 6 46 1 47 7 47 1 48 7 48 1 49 8 49 1 50 9 50 1 51 25 51 1 52 26 52 1 53 27 53 1 54 28 54 1 55 29 55 1 56 30 56 1 @MOLECULE FDBD01724 3 2 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1970 0.0000 0.0000 O.2 1 UNK -0.1861 2 O1 1.1970 0.0000 0.0000 O.2 1 UNK -0.1861 3 C 0.0000 0.0000 0.0000 C.1 1 UNK 0.3722 @BOND 1 1 3 2 2 2 3 2 @MOLECULE FDBD01725 86 87 0 0 0 SMALL USER_CHARGES @ATOM 1 Na 11.6602 6.5054 -0.8431 Na 1 UNK 0.0000 2 Na1 2.4749 6.0203 -0.7567 Na 1 UNK 0.0000 3 Na2 -4.1111 -7.1441 -1.8570 Na 1 UNK 0.0000 4 Na3 -12.5414 -7.4509 -1.0277 Na 1 UNK 0.0000 5 C -11.0676 -2.4280 -0.0793 C.ar 1 UNK 0.0000 6 C1 -11.2036 -3.8028 0.1191 C.ar 1 UNK 0.0000 7 C2 -10.0647 -4.5958 0.2667 C.ar 1 UNK 0.0000 8 C3 -8.7979 -4.0087 0.2279 C.ar 1 UNK 0.0000 9 C4 -8.6503 -2.6296 0.0308 C.ar 1 UNK 0.0000 10 C5 -9.8004 -1.8418 -0.1195 C.ar 1 UNK 0.0000 11 C6 -7.6759 -4.8225 0.3897 C.ar 1 UNK 0.0000 12 C7 -6.3968 -4.2669 0.3422 C.ar 1 UNK 0.0000 13 C8 -6.2339 -2.8939 0.1367 C.ar 1 UNK 0.0000 14 C9 -7.3632 -2.0760 -0.0110 C.ar 1 UNK 0.0000 15 N -4.9789 -2.3986 0.0889 N.2 1 UNK 0.0000 16 O -7.2069 -0.7063 -0.1989 O.3 1 UNK 0.0000 17 S -4.9811 -5.3045 0.5863 S.3 1 UNK 0.0000 18 O1 -3.9427 -4.9674 -0.3944 O.3 1 UNK -1.0000 19 O2 -5.3583 -6.6951 0.4235 O.2 1 UNK 0.0000 20 O3 -4.4672 -5.0953 1.9262 O.2 1 UNK 0.0000 21 N1 -9.7142 -0.5070 -0.3057 N.pl3 1 UNK 0.0000 22 S1 -12.8102 -4.5424 0.1267 S.3 1 UNK 0.0000 23 O4 -13.1808 -4.9059 -1.2448 O.3 1 UNK -1.0000 24 O5 -13.7752 -3.5952 0.6505 O.2 1 UNK 0.0000 25 O6 -12.7969 -5.7310 0.9568 O.2 1 UNK 0.0000 26 N2 -4.7621 -1.0929 -0.1574 N.2 1 UNK 0.0000 27 C10 -3.5028 -0.6133 -0.1346 C.ar 1 UNK 0.0000 28 C11 -2.4105 -1.4749 0.0101 C.ar 1 UNK 0.0000 29 C12 -1.1116 -0.9606 0.0566 C.ar 1 UNK 0.0000 30 C13 -0.9021 0.4198 -0.0131 C.ar 1 UNK 0.0000 31 C14 -1.9915 1.2777 -0.1865 C.ar 1 UNK 0.0000 32 C15 -3.2881 0.7627 -0.2570 C.ar 1 UNK 0.0000 33 C16 0.4638 0.9822 0.1004 C.ar 1 UNK 0.0000 34 C17 1.5764 0.2391 -0.3036 C.ar 1 UNK 0.0000 35 C18 2.8573 0.7896 -0.2100 C.ar 1 UNK 0.0000 36 C19 3.0368 2.0713 0.3194 C.ar 1 UNK 0.0000 37 C20 1.9261 2.8047 0.7466 C.ar 1 UNK 0.0000 38 C21 0.6433 2.2676 0.6183 C.ar 1 UNK 0.0000 39 C22 -4.4639 1.7121 -0.4680 C.3 1 UNK 0.0000 40 C23 2.0956 4.1932 1.3532 C.3 1 UNK 0.0000 41 N3 4.2703 2.6053 0.4187 N.2 1 UNK 0.0000 42 N4 5.3016 1.9932 -0.1937 N.2 1 UNK 0.0000 43 C24 6.5240 2.5632 -0.1868 C.ar 1 UNK 0.0000 44 C25 7.6384 1.7321 -0.0330 C.ar 1 UNK 0.0000 45 C26 8.9296 2.2714 0.0410 C.ar 1 UNK 0.0000 46 C27 9.0879 3.6612 -0.0247 C.ar 1 UNK 0.0000 47 C28 7.9801 4.4905 -0.2037 C.ar 1 UNK 0.0000 48 C29 6.7016 3.9452 -0.3332 C.ar 1 UNK 0.0000 49 C30 10.0680 1.4657 0.1811 C.ar 1 UNK 0.0000 50 C31 11.3350 2.0469 0.2747 C.ar 1 UNK 0.0000 51 C32 11.4788 3.4352 0.2427 C.ar 1 UNK 0.0000 52 C33 10.3524 4.2432 0.0846 C.ar 1 UNK 0.0000 53 O7 7.4469 0.3568 0.0495 O.3 1 UNK 0.0000 54 N5 9.9687 0.1200 0.2282 N.pl3 1 UNK 0.0000 55 S2 5.3304 5.0278 -0.6442 S.3 1 UNK 0.0000 56 O8 4.6650 5.3485 0.6226 O.3 1 UNK -1.0000 57 O9 5.8198 6.2584 -1.2345 O.2 1 UNK 0.0000 58 O10 4.3933 4.4077 -1.5614 O.2 1 UNK 0.0000 59 S3 13.0860 4.1657 0.3532 S.3 1 UNK 0.0000 60 O11 13.5445 4.5306 -0.9905 O.3 1 UNK -1.0000 61 O12 13.0202 5.3557 1.1790 O.2 1 UNK 0.0000 62 O13 14.0146 3.2189 0.9398 O.2 1 UNK 0.0000 63 H -11.9083 -1.8411 -0.1970 H 1 UNK 0.0000 64 H1 -10.1583 -5.6143 0.4043 H 1 UNK 0.0000 65 H2 -7.7923 -5.8361 0.5446 H 1 UNK 0.0000 66 H3 -7.9603 -0.1580 -0.2978 H 1 UNK 0.0000 67 H4 -10.5332 0.0295 -0.4093 H 1 UNK 0.0000 68 H5 -8.8324 -0.0704 -0.3379 H 1 UNK 0.0000 69 H6 -2.5640 -2.4928 0.0827 H 1 UNK 0.0000 70 H7 -0.3065 -1.6005 0.1425 H 1 UNK 0.0000 71 H8 -1.8376 2.2953 -0.2627 H 1 UNK 0.0000 72 H9 1.4518 -0.7171 -0.6714 H 1 UNK 0.0000 73 H10 3.6742 0.2480 -0.5329 H 1 UNK 0.0000 74 H11 -0.1768 2.8232 0.9077 H 1 UNK 0.0000 75 H12 -5.3746 1.1511 -0.4968 H 1 UNK 0.0000 76 H13 -4.3381 2.2357 -1.3926 H 1 UNK 0.0000 77 H14 -4.5035 2.4153 0.3375 H 1 UNK 0.0000 78 H15 3.1346 4.4479 1.3764 H 1 UNK 0.0000 79 H16 1.7050 4.1973 2.3494 H 1 UNK 0.0000 80 H17 1.5661 4.9088 0.7595 H 1 UNK 0.0000 81 H18 8.1068 5.5140 -0.2406 H 1 UNK 0.0000 82 H19 12.1693 1.4466 0.3680 H 1 UNK 0.0000 83 H20 10.4537 5.2696 0.0485 H 1 UNK 0.0000 84 H21 6.5818 0.0004 -0.0004 H 1 UNK 0.0000 85 H22 9.0859 -0.3110 0.1641 H 1 UNK 0.0000 86 H23 10.7791 -0.4302 0.3267 H 1 UNK 0.0000 @BOND 1 5 6 ar 2 5 10 ar 3 6 7 ar 4 6 22 1 5 7 8 ar 6 8 9 ar 7 8 11 ar 8 9 10 ar 9 9 14 ar 10 10 21 1 11 11 12 ar 12 12 13 ar 13 12 17 1 14 13 14 ar 15 13 15 1 16 14 16 1 17 15 26 2 18 17 18 1 19 17 19 2 20 17 20 2 21 22 23 1 22 22 24 2 23 22 25 2 24 26 27 1 25 27 28 ar 26 27 32 ar 27 28 29 ar 28 29 30 ar 29 30 31 ar 30 30 33 1 31 31 32 ar 32 32 39 1 33 33 34 ar 34 33 38 ar 35 34 35 ar 36 35 36 ar 37 36 37 ar 38 36 41 1 39 37 38 ar 40 37 40 1 41 41 42 2 42 42 43 1 43 43 44 ar 44 43 48 ar 45 44 45 ar 46 44 53 1 47 45 46 ar 48 45 49 ar 49 46 47 ar 50 46 52 ar 51 47 48 ar 52 48 55 1 53 49 50 ar 54 49 54 1 55 50 51 ar 56 51 52 ar 57 51 59 1 58 55 56 1 59 55 57 2 60 55 58 2 61 59 60 1 62 59 61 2 63 59 62 2 64 5 63 1 65 7 64 1 66 11 65 1 67 16 66 1 68 21 67 1 69 21 68 1 70 28 69 1 71 29 70 1 72 31 71 1 73 34 72 1 74 35 73 1 75 38 74 1 76 39 75 1 77 39 76 1 78 39 77 1 79 40 78 1 80 40 79 1 81 40 80 1 82 47 81 1 83 50 82 1 84 52 83 1 85 53 84 1 86 54 85 1 87 54 86 1 @MOLECULE FDBD01726 27 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0122 -0.1922 -0.5764 C.3 1 UNK 0.0000 2 C1 -1.4152 -0.7959 -0.3471 C.3 1 UNK 0.0000 3 C2 0.9785 -1.3251 -0.9107 C.3 1 UNK 0.0000 4 C3 0.4687 0.5621 0.6362 C.2 1 UNK 0.0000 5 O -0.0680 0.6896 -1.7018 O.3 1 UNK 0.0000 6 C4 -2.4401 0.2796 -0.1289 C.2 1 UNK 0.0000 7 C5 1.0899 -2.3191 0.2107 C.2 1 UNK 0.0000 8 O1 0.1187 0.1514 1.7751 O.co2 1 UNK -0.5000 9 O2 1.1795 1.5881 0.4585 O.co2 1 UNK -0.5000 10 O3 -2.6977 0.6212 1.0552 O.co2 1 UNK -0.5000 11 O4 -3.0011 0.7762 -1.1407 O.co2 1 UNK -0.5000 12 O5 1.9464 -2.1046 1.1096 O.co2 1 UNK -0.5000 13 O6 0.3308 -3.3243 0.1881 O.co2 1 UNK -0.5000 14 Na -1.1593 2.6900 -0.2207 Na 1 UNK 0.0000 15 Na1 -5.0743 -0.5433 0.1547 Na 1 UNK 0.0000 16 Na2 3.7515 -1.5291 -0.7715 Na 1 UNK 0.0000 17 O7 6.3285 -0.7955 -0.5570 O.3 1 UNK 0.0000 18 O8 3.8918 0.6383 0.7657 O.3 1 UNK 0.0000 19 H -1.3858 -1.4299 0.5143 H 1 UNK 0.0000 20 H1 -1.6901 -1.3544 -1.2174 H 1 UNK 0.0000 21 H2 1.9430 -0.8991 -1.0928 H 1 UNK 0.0000 22 H3 0.6153 -1.8395 -1.7758 H 1 UNK 0.0000 23 H4 -0.3778 0.2010 -2.4804 H 1 UNK 0.0000 24 H5 7.2985 -0.7955 -0.5570 H 1 UNK 0.0000 25 H6 6.0052 0.0945 -0.7672 H 1 UNK 0.0000 26 H7 4.8618 0.6383 0.7657 H 1 UNK 0.0000 27 H8 3.5685 0.0381 0.0757 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 4 8 ar 8 4 9 ar 9 6 10 ar 10 6 11 ar 11 7 12 ar 12 7 13 ar 13 2 19 1 14 2 20 1 15 3 21 1 16 3 22 1 17 5 23 1 18 17 24 1 19 17 25 1 20 18 26 1 21 18 27 1 @MOLECULE FDBD01727 65 63 0 0 0 SMALL USER_CHARGES @ATOM 1 Tc -0.3920 -10.2762 0.0001 Tc 1 UNK 0.0000 2 P -2.0894 0.7704 -1.2987 P.3 1 UNK 0.0000 3 P1 2.1052 2.2602 -1.2986 P.3 1 UNK 0.0000 4 O -6.0342 1.6567 -0.9379 O.3 1 UNK 0.0000 5 O1 -3.0781 -1.7560 1.7225 O.3 1 UNK 0.0000 6 O2 6.0500 1.3739 -0.9375 O.3 1 UNK 0.0000 7 O3 3.0936 4.7873 1.7222 O.3 1 UNK 0.0000 8 C -0.6584 1.9006 -1.4348 C.3 1 UNK 0.0000 9 C1 0.6742 1.1299 -1.4347 C.3 1 UNK 0.0000 10 C2 -3.6349 1.7490 -1.2752 C.3 1 UNK 0.0000 11 C3 -1.9522 -0.1924 0.2510 C.3 1 UNK 0.0000 12 C4 3.6507 1.2817 -1.2747 C.3 1 UNK 0.0000 13 C5 1.9678 3.2234 0.2508 C.3 1 UNK 0.0000 14 C6 -4.8815 0.8499 -1.1889 C.3 1 UNK 0.0000 15 C7 -3.1116 -1.1926 0.4094 C.3 1 UNK 0.0000 16 C8 4.8973 2.1808 -1.1884 C.3 1 UNK 0.0000 17 C9 3.1272 4.2236 0.4093 C.3 1 UNK 0.0000 18 C10 -7.1888 0.8191 -0.8424 C.3 1 UNK 0.0000 19 C11 -4.1639 -2.6737 1.8735 C.3 1 UNK 0.0000 20 C12 7.2046 2.2115 -0.8419 C.3 1 UNK 0.0000 21 C13 4.1794 5.7050 1.8731 C.3 1 UNK 0.0000 22 C14 -8.4307 1.6876 -0.5694 C.3 1 UNK 0.0000 23 C15 -4.1301 -3.2792 3.2888 C.3 1 UNK 0.0000 24 C16 8.4465 1.3431 -0.5689 C.3 1 UNK 0.0000 25 C17 4.1454 6.3108 3.2884 C.3 1 UNK 0.0000 26 H -0.6691 2.5759 -0.6049 H 1 UNK 0.0000 27 H1 -0.7380 2.4315 -2.3604 H 1 UNK 0.0000 28 H2 0.6848 0.4547 -0.6047 H 1 UNK 0.0000 29 H3 0.7539 0.5989 -2.3602 H 1 UNK 0.0000 30 H4 -3.6895 2.3312 -2.1713 H 1 UNK 0.0000 31 H5 -3.6174 2.3763 -0.4085 H 1 UNK 0.0000 32 H6 -1.9626 0.4836 1.0804 H 1 UNK 0.0000 33 H7 -1.0378 -0.7470 0.2172 H 1 UNK 0.0000 34 H8 3.7054 0.6993 -2.1707 H 1 UNK 0.0000 35 H9 3.6331 0.6546 -0.4079 H 1 UNK 0.0000 36 H10 1.9780 2.5476 1.0803 H 1 UNK 0.0000 37 H11 1.0535 3.7781 0.2166 H 1 UNK 0.0000 38 H12 -5.0076 0.3253 -2.1129 H 1 UNK 0.0000 39 H13 -4.7589 0.1455 -0.3928 H 1 UNK 0.0000 40 H14 -4.0425 -0.6859 0.2622 H 1 UNK 0.0000 41 H15 -3.0117 -1.9726 -0.3162 H 1 UNK 0.0000 42 H16 5.0234 2.7054 -2.1124 H 1 UNK 0.0000 43 H17 4.7747 2.8851 -0.3923 H 1 UNK 0.0000 44 H18 4.0581 3.7169 0.2624 H 1 UNK 0.0000 45 H19 3.0274 5.0035 -0.3165 H 1 UNK 0.0000 46 H20 -7.0583 0.1214 -0.0417 H 1 UNK 0.0000 47 H21 -7.3205 0.2865 -1.7611 H 1 UNK 0.0000 48 H22 -4.0737 -3.4556 1.1487 H 1 UNK 0.0000 49 H23 -5.0900 -2.1580 1.7279 H 1 UNK 0.0000 50 H24 7.0740 2.9091 -0.0412 H 1 UNK 0.0000 51 H25 7.3363 2.7441 -1.7605 H 1 UNK 0.0000 52 H26 4.0892 6.4868 1.1481 H 1 UNK 0.0000 53 H27 5.1056 5.1893 1.7277 H 1 UNK 0.0000 54 H28 -8.2986 2.2200 0.3493 H 1 UNK 0.0000 55 H29 -9.2952 1.0612 -0.4975 H 1 UNK 0.0000 56 H30 -8.5612 2.3851 -1.3703 H 1 UNK 0.0000 57 H31 -3.2039 -3.7948 3.4341 H 1 UNK 0.0000 58 H32 -4.9424 -3.9663 3.4023 H 1 UNK 0.0000 59 H33 -4.2205 -2.4972 4.0135 H 1 UNK 0.0000 60 H34 8.3145 0.8107 0.3498 H 1 UNK 0.0000 61 H35 9.3110 1.9695 -0.4970 H 1 UNK 0.0000 62 H36 8.5771 0.6456 -1.3698 H 1 UNK 0.0000 63 H37 3.2191 6.8264 3.4335 H 1 UNK 0.0000 64 H38 4.9577 6.9980 3.4018 H 1 UNK 0.0000 65 H39 4.2357 5.5290 4.0133 H 1 UNK 0.0000 @BOND 1 8 2 1 2 2 10 1 3 2 11 1 4 3 9 1 5 3 12 1 6 13 3 1 7 14 4 1 8 4 18 1 9 15 5 1 10 5 19 1 11 16 6 1 12 6 20 1 13 17 7 1 14 7 21 1 15 9 8 1 16 10 14 1 17 11 15 1 18 12 16 1 19 13 17 1 20 18 22 1 21 19 23 1 22 20 24 1 23 21 25 1 24 8 26 1 25 8 27 1 26 9 28 1 27 9 29 1 28 10 30 1 29 10 31 1 30 11 32 1 31 11 33 1 32 12 34 1 33 12 35 1 34 13 36 1 35 13 37 1 36 14 38 1 37 14 39 1 38 15 40 1 39 15 41 1 40 16 42 1 41 16 43 1 42 17 44 1 43 17 45 1 44 18 46 1 45 18 47 1 46 19 48 1 47 19 49 1 48 20 50 1 49 20 51 1 50 21 52 1 51 21 53 1 52 22 54 1 53 22 55 1 54 22 56 1 55 23 57 1 56 23 58 1 57 23 59 1 58 24 60 1 59 24 61 1 60 24 62 1 61 25 63 1 62 25 64 1 63 25 65 1 @MOLECULE FDBD01728 127 120 0 0 0 SMALL USER_CHARGES @ATOM 1 Tc -0.1199 -0.4707 0.2401 Tc 1 UNK 0.0000 2 O 5.0978 1.7237 0.0099 O.3 1 UNK 0.0000 3 O1 -5.3112 -2.3128 -0.7998 O.3 1 UNK 0.0000 4 O2 -3.0524 2.2372 -0.0978 O.3 1 UNK 0.0000 5 O3 -1.2155 -3.5369 -1.5181 O.3 1 UNK 0.0000 6 O4 0.9427 4.7867 -2.0044 O.3 1 UNK 0.0000 7 O5 3.0925 -3.9985 0.8198 O.3 1 UNK 0.0000 8 N 1.6552 1.4829 1.3015 N.2 1 UNK 0.0000 9 N1 -3.0093 -1.0597 -2.0893 N.2 1 UNK 0.0000 10 N2 -1.7895 0.0408 2.5779 N.2 1 UNK 0.0000 11 N3 -0.2131 -1.6082 0.2952 N.2 1 UNK 0.0000 12 N4 0.3919 2.1273 -1.2764 N.2 1 UNK 0.0000 13 N5 2.4867 -1.3689 1.5322 N.2 1 UNK 0.0000 14 C 1.2111 2.2379 2.2205 C.2 1 UNK 0.0000 15 C1 -2.2444 -0.0659 -2.2870 C.2 1 UNK 0.0000 16 C2 -0.5674 -0.1784 2.8440 C.2 1 UNK 0.0000 17 C3 0.3857 -0.8980 -0.5703 C.2 1 UNK 0.0000 18 C4 0.5433 1.6379 -2.4393 C.2 1 UNK 0.0000 19 C5 2.3958 -1.4681 2.7949 C.2 1 UNK 0.0000 20 C6 3.0955 1.4847 1.3184 C.3 1 UNK 0.0000 21 C7 -3.0459 -1.3757 -0.6859 C.3 1 UNK 0.0000 22 C8 -1.9165 0.5985 1.2551 C.3 1 UNK 0.0000 23 C9 0.2983 -2.9538 0.2703 C.3 1 UNK 0.0000 24 C10 -0.6517 3.1182 -1.2937 C.3 1 UNK 0.0000 25 C11 3.8188 -1.7090 1.1047 C.3 1 UNK 0.0000 26 C12 3.6663 1.7502 -0.0875 C.3 1 UNK 0.0000 27 C13 -4.4894 -1.3331 -0.1475 C.3 1 UNK 0.0000 28 C14 -2.7435 1.8995 1.2630 C.3 1 UNK 0.0000 29 C15 -0.7903 -3.9333 -0.2052 C.3 1 UNK 0.0000 30 C16 -0.0789 4.5236 -1.0303 C.3 1 UNK 0.0000 31 C17 3.7889 -2.9283 0.1628 C.3 1 UNK 0.0000 32 C18 3.1782 3.1286 -0.5770 C.3 1 UNK 0.0000 33 C19 3.1684 0.6506 -1.0465 C.3 1 UNK 0.0000 34 C20 -4.4712 -1.5622 1.3768 C.3 1 UNK 0.0000 35 C21 -5.0872 0.0590 -0.4233 C.3 1 UNK 0.0000 36 C22 -4.0402 1.6787 2.0686 C.3 1 UNK 0.0000 37 C23 -1.9077 3.0126 1.9255 C.3 1 UNK 0.0000 38 C24 -0.1848 -5.3501 -0.2336 C.3 1 UNK 0.0000 39 C25 -1.9624 -3.8993 0.7960 C.3 1 UNK 0.0000 40 C26 -1.2281 5.5431 -1.1528 C.3 1 UNK 0.0000 41 C27 0.4946 4.5747 0.3994 C.3 1 UNK 0.0000 42 C28 5.2429 -3.3370 -0.1464 C.3 1 UNK 0.0000 43 C29 3.0823 -2.5311 -1.1486 C.3 1 UNK 0.0000 44 C30 5.7108 1.9616 -1.2637 C.3 1 UNK 0.0000 45 C31 -4.8258 -3.6401 -0.5641 C.3 1 UNK 0.0000 46 C32 -3.8049 3.4547 -0.1740 C.3 1 UNK 0.0000 47 C33 -2.2207 -4.4207 -2.0295 C.3 1 UNK 0.0000 48 C34 1.5213 6.0841 -1.8150 C.3 1 UNK 0.0000 49 C35 3.0420 -5.1696 -0.0047 C.3 1 UNK 0.0000 50 H 0.1933 2.3511 2.3485 H 1 UNK 0.0000 51 H1 1.8679 2.7385 2.8395 H 1 UNK 0.0000 52 H2 -2.1034 0.2945 -3.2437 H 1 UNK 0.0000 53 H3 -1.7636 0.3816 -1.4910 H 1 UNK 0.0000 54 H4 -0.3020 -0.5793 3.7572 H 1 UNK 0.0000 55 H5 0.1604 0.0443 2.1471 H 1 UNK 0.0000 56 H6 0.1369 0.0972 -0.6828 H 1 UNK 0.0000 57 H7 1.1212 -1.3160 -1.1613 H 1 UNK 0.0000 58 H8 1.2555 0.9094 -2.6038 H 1 UNK 0.0000 59 H9 -0.0459 1.9690 -3.2192 H 1 UNK 0.0000 60 H10 1.5019 -1.2582 3.2660 H 1 UNK 0.0000 61 H11 3.2158 -1.7587 3.3500 H 1 UNK 0.0000 62 H12 3.4421 0.5326 1.6622 H 1 UNK 0.0000 63 H13 3.4267 2.2641 1.9724 H 1 UNK 0.0000 64 H14 -2.4520 -0.6640 -0.1514 H 1 UNK 0.0000 65 H15 -2.6601 -2.3643 -0.5489 H 1 UNK 0.0000 66 H16 -2.4000 -0.1161 0.6222 H 1 UNK 0.0000 67 H17 -0.9359 0.8283 0.8939 H 1 UNK 0.0000 68 H18 0.6145 -3.2290 1.2548 H 1 UNK 0.0000 69 H19 1.1251 -2.9983 -0.4074 H 1 UNK 0.0000 70 H20 -1.3694 2.8845 -0.5353 H 1 UNK 0.0000 71 H21 -1.1131 3.1123 -2.2591 H 1 UNK 0.0000 72 H22 4.4153 -1.9411 1.9622 H 1 UNK 0.0000 73 H23 4.2367 -0.8760 0.5790 H 1 UNK 0.0000 74 H24 3.5261 3.8882 0.0915 H 1 UNK 0.0000 75 H25 2.1086 3.1394 -0.6035 H 1 UNK 0.0000 76 H26 3.5612 3.3146 -1.5586 H 1 UNK 0.0000 77 H27 3.5094 -0.3036 -0.7028 H 1 UNK 0.0000 78 H28 3.5514 0.8337 -2.0287 H 1 UNK 0.0000 79 H29 2.0988 0.6585 -1.0736 H 1 UNK 0.0000 80 H30 -4.0582 -2.5265 1.5876 H 1 UNK 0.0000 81 H31 -5.4700 -1.5111 1.7571 H 1 UNK 0.0000 82 H32 -3.8728 -0.8080 1.8437 H 1 UNK 0.0000 83 H33 -5.1078 0.2357 -1.4784 H 1 UNK 0.0000 84 H34 -4.4860 0.8058 0.0517 H 1 UNK 0.0000 85 H35 -6.0832 0.1028 -0.0349 H 1 UNK 0.0000 86 H36 -4.6192 0.9059 1.6077 H 1 UNK 0.0000 87 H37 -4.6071 2.5860 2.0877 H 1 UNK 0.0000 88 H38 -3.7938 1.3910 3.0693 H 1 UNK 0.0000 89 H39 -1.0086 3.1647 1.3657 H 1 UNK 0.0000 90 H40 -1.6605 2.7254 2.9262 H 1 UNK 0.0000 91 H41 -2.4738 3.9204 1.9445 H 1 UNK 0.0000 92 H42 0.6290 -5.3763 -0.9278 H 1 UNK 0.0000 93 H43 -0.9338 -6.0521 -0.5354 H 1 UNK 0.0000 94 H44 0.1708 -5.6056 0.7427 H 1 UNK 0.0000 95 H45 -2.3846 -2.9164 0.8176 H 1 UNK 0.0000 96 H46 -1.6056 -4.1557 1.7716 H 1 UNK 0.0000 97 H47 -2.7103 -4.6022 0.4936 H 1 UNK 0.0000 98 H48 -1.6293 5.5109 -2.1442 H 1 UNK 0.0000 99 H49 -0.8563 6.5257 -0.9502 H 1 UNK 0.0000 100 H50 -1.9967 5.3005 -0.4490 H 1 UNK 0.0000 101 H51 1.2931 3.8681 0.4888 H 1 UNK 0.0000 102 H52 -0.2758 4.3331 1.1016 H 1 UNK 0.0000 103 H53 0.8646 5.5584 0.6003 H 1 UNK 0.0000 104 H54 5.7365 -3.6134 0.7618 H 1 UNK 0.0000 105 H55 5.7572 -2.5131 -0.5954 H 1 UNK 0.0000 106 H56 5.2442 -4.1682 -0.8202 H 1 UNK 0.0000 107 H57 2.0726 -2.2468 -0.9377 H 1 UNK 0.0000 108 H58 3.0854 -3.3630 -1.8216 H 1 UNK 0.0000 109 H59 3.5985 -1.7079 -1.5967 H 1 UNK 0.0000 110 H60 6.7752 1.9355 -1.1576 H 1 UNK 0.0000 111 H61 5.4122 2.9218 -1.6294 H 1 UNK 0.0000 112 H62 5.4026 1.2051 -1.9548 H 1 UNK 0.0000 113 H63 -5.4583 -4.3449 -1.0623 H 1 UNK 0.0000 114 H64 -4.8284 -3.8394 0.4872 H 1 UNK 0.0000 115 H65 -3.8283 -3.7273 -0.9412 H 1 UNK 0.0000 116 H66 -4.0187 3.6783 -1.1983 H 1 UNK 0.0000 117 H67 -3.2357 4.2532 0.2541 H 1 UNK 0.0000 118 H68 -4.7221 3.3415 0.3653 H 1 UNK 0.0000 119 H69 -2.5152 -4.0987 -3.0065 H 1 UNK 0.0000 120 H70 -3.0702 -4.4092 -1.3790 H 1 UNK 0.0000 121 H71 -1.8274 -5.4142 -2.0849 H 1 UNK 0.0000 122 H72 2.2768 6.2491 -2.5545 H 1 UNK 0.0000 123 H73 1.9582 6.1409 -0.8399 H 1 UNK 0.0000 124 H74 0.7609 6.8310 -1.9092 H 1 UNK 0.0000 125 H75 2.5182 -5.9469 0.5115 H 1 UNK 0.0000 126 H76 4.0376 -5.4949 -0.2236 H 1 UNK 0.0000 127 H77 2.5325 -4.9414 -0.9175 H 1 UNK 0.0000 @BOND 1 26 2 1 2 2 44 1 3 27 3 1 4 3 45 1 5 28 4 1 6 4 46 1 7 29 5 1 8 5 47 1 9 30 6 1 10 6 48 1 11 31 7 1 12 7 49 1 13 8 14 2 14 20 8 1 15 9 15 2 16 21 9 1 17 10 16 2 18 22 10 1 19 11 17 2 20 23 11 1 21 12 18 2 22 24 12 1 23 13 19 2 24 25 13 1 25 20 26 1 26 21 27 1 27 22 28 1 28 23 29 1 29 24 30 1 30 25 31 1 31 26 32 1 32 26 33 1 33 27 34 1 34 27 35 1 35 28 36 1 36 28 37 1 37 29 38 1 38 29 39 1 39 30 40 1 40 30 41 1 41 31 42 1 42 31 43 1 43 14 50 1 44 14 51 1 45 15 52 1 46 15 53 1 47 16 54 1 48 16 55 1 49 17 56 1 50 17 57 1 51 18 58 1 52 18 59 1 53 19 60 1 54 19 61 1 55 20 62 1 56 20 63 1 57 21 64 1 58 21 65 1 59 22 66 1 60 22 67 1 61 23 68 1 62 23 69 1 63 24 70 1 64 24 71 1 65 25 72 1 66 25 73 1 67 32 74 1 68 32 75 1 69 32 76 1 70 33 77 1 71 33 78 1 72 33 79 1 73 34 80 1 74 34 81 1 75 34 82 1 76 35 83 1 77 35 84 1 78 35 85 1 79 36 86 1 80 36 87 1 81 36 88 1 82 37 89 1 83 37 90 1 84 37 91 1 85 38 92 1 86 38 93 1 87 38 94 1 88 39 95 1 89 39 96 1 90 39 97 1 91 40 98 1 92 40 99 1 93 40 100 1 94 41 101 1 95 41 102 1 96 41 103 1 97 42 104 1 98 42 105 1 99 42 106 1 100 43 107 1 101 43 108 1 102 43 109 1 103 44 110 1 104 44 111 1 105 44 112 1 106 45 113 1 107 45 114 1 108 45 115 1 109 46 116 1 110 46 117 1 111 46 118 1 112 47 119 1 113 47 120 1 114 47 121 1 115 48 122 1 116 48 123 1 117 48 124 1 118 49 125 1 119 49 126 1 120 49 127 1 @MOLECULE FDBD01729 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.3675 -1.3624 -2.3303 Cl 1 UNK -0.0829 2 S 1.9332 2.1379 0.0059 S.2 1 UNK -0.0242 3 N 2.2694 -0.5025 0.0501 N.ar 1 UNK -0.1179 4 N1 -0.2866 -1.9247 1.0296 N.2 1 UNK -0.2700 5 N2 3.1082 -2.5406 0.1748 N.ar 1 UNK -0.2191 6 N3 3.9687 -1.7679 -0.5652 N.ar 1 UNK -0.1078 7 C 1.3801 0.5507 0.2252 C.ar 1 UNK 0.2645 8 C1 0.0423 0.4557 0.5630 C.ar 1 UNK 0.0804 9 C2 -0.7400 -0.7852 0.6376 C.2 1 UNK 0.0816 10 C3 2.1147 -1.7716 0.5668 C.ar 1 UNK 0.3036 11 C4 0.4257 2.7788 0.4846 C.ar 1 UNK -0.0036 12 C5 -0.4903 1.7837 0.7470 C.ar 1 UNK -0.0357 13 C6 1.0575 -2.1029 1.5512 C.3 1 UNK 0.1443 14 C7 3.4761 -0.5511 -0.6030 C.ar 1 UNK 0.3009 15 C8 0.2397 4.2441 0.5488 C.3 1 UNK -0.0240 16 C9 -2.1610 -0.7325 0.2030 C.ar 1 UNK 0.0191 17 C10 4.1169 0.5528 -1.3475 C.3 1 UNK 0.0426 18 C11 -0.2332 4.8387 -0.7820 C.3 1 UNK -0.0608 19 C12 -2.5339 -0.9797 -1.1156 C.ar 1 UNK 0.0501 20 C13 -3.1242 -0.4255 1.1607 C.ar 1 UNK -0.0512 21 C14 -3.8792 -0.9193 -1.4791 C.ar 1 UNK -0.0427 22 C15 -4.4696 -0.3650 0.7971 C.ar 1 UNK -0.0611 23 C16 -4.8471 -0.6118 -0.5228 C.ar 1 UNK -0.0603 24 H 3.2152 -3.4983 0.3761 H 1 UNK 0.1947 25 H1 -1.4605 1.9697 1.0454 H 1 UNK 0.0634 26 H2 1.1753 -3.1248 1.8457 H 1 UNK 0.0637 27 H3 1.1698 -1.4312 2.3765 H 1 UNK 0.0637 28 H4 1.1726 4.6964 0.8136 H 1 UNK 0.0316 29 H5 -0.5172 4.4423 1.2786 H 1 UNK 0.0316 30 H6 3.5370 1.4446 -1.2323 H 1 UNK 0.0354 31 H7 4.1752 0.2968 -2.3848 H 1 UNK 0.0354 32 H8 5.1025 0.7163 -0.9646 H 1 UNK 0.0354 33 H9 0.5041 4.6570 -1.5359 H 1 UNK 0.0233 34 H10 -0.3769 5.8931 -0.6705 H 1 UNK 0.0233 35 H11 -1.1569 4.3812 -1.0689 H 1 UNK 0.0233 36 H12 -2.8434 -0.2432 2.1369 H 1 UNK 0.0625 37 H13 -4.1585 -1.1021 -2.4556 H 1 UNK 0.0632 38 H14 -5.1856 -0.1376 1.5047 H 1 UNK 0.0618 39 H15 -5.8424 -0.5669 -0.7919 H 1 UNK 0.0618 @BOND 1 1 19 1 2 2 7 ar 3 2 11 ar 4 3 7 1 5 3 10 ar 6 3 14 ar 7 4 9 2 8 4 13 1 9 5 6 ar 10 5 10 ar 11 6 14 ar 12 7 8 ar 13 8 9 1 14 8 12 ar 15 9 16 1 16 10 13 1 17 11 12 ar 18 11 15 1 19 14 17 1 20 15 18 1 21 16 19 ar 22 16 20 ar 23 19 21 ar 24 20 22 ar 25 21 23 ar 26 22 23 ar 27 5 24 1 28 12 25 1 29 13 26 1 30 13 27 1 31 15 28 1 32 15 29 1 33 17 30 1 34 17 31 1 35 17 32 1 36 18 33 1 37 18 34 1 38 18 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 23 39 1 @MOLECULE FDBD01730 43 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9736 -1.3640 1.2162 S.3 1 UNK -0.1199 2 N -4.3858 1.0920 0.1207 N.4 1 UNK 0.2311 3 C 0.3371 0.3980 0.0308 C.2 1 UNK -0.0131 4 C1 -0.0535 -0.9891 -0.2873 C.ar 1 UNK -0.0136 5 C2 1.7256 0.9178 -0.0737 C.ar 1 UNK -0.0042 6 C3 0.3907 -2.0361 0.5370 C.ar 1 UNK -0.0295 7 C4 -2.0418 0.7406 0.7458 C.3 1 UNK 0.0065 8 C5 -0.6345 1.1930 0.5205 C.2 1 UNK -0.0707 9 C6 -3.0207 1.5587 -0.0955 C.3 1 UNK -0.0289 10 C7 1.2706 -1.7425 1.7195 C.3 1 UNK 0.0240 11 C8 2.8734 0.2363 0.3907 C.ar 1 UNK 0.0159 12 C9 -0.8586 -1.2690 -1.4011 C.ar 1 UNK -0.0537 13 C10 0.0236 -3.3537 0.2294 C.ar 1 UNK -0.0572 14 C11 1.8981 2.1560 -0.7354 C.ar 1 UNK -0.0530 15 C12 4.1393 0.8313 0.1932 C.ar 1 UNK -0.0477 16 C13 -1.2195 -2.5838 -1.6931 C.ar 1 UNK -0.0612 17 C14 -0.7792 -3.6246 -0.8790 C.ar 1 UNK -0.0614 18 C15 3.1580 2.7242 -0.9146 C.ar 1 UNK -0.0611 19 C16 4.2806 2.0619 -0.4466 C.ar 1 UNK -0.0607 20 C17 -5.3254 1.8458 -0.7108 C.3 1 UNK -0.0433 21 C18 -4.7518 1.2074 1.5332 C.3 1 UNK -0.0433 22 H -4.4329 0.1089 -0.1469 H 1 UNK 0.2028 23 H1 -2.2860 0.8589 1.7808 H 1 UNK 0.0359 24 H2 -2.1201 -0.2869 0.4575 H 1 UNK 0.0359 25 H3 -0.3937 2.1692 0.7532 H 1 UNK 0.0580 26 H4 -2.9513 2.5891 0.1844 H 1 UNK 0.0817 27 H5 -2.7726 1.4427 -1.1298 H 1 UNK 0.0817 28 H6 0.8710 -0.9025 2.2483 H 1 UNK 0.0429 29 H7 1.2935 -2.6132 2.3410 H 1 UNK 0.0429 30 H8 -1.1849 -0.4995 -2.0064 H 1 UNK 0.0624 31 H9 0.3497 -4.1290 0.8274 H 1 UNK 0.0621 32 H10 1.0680 2.6524 -1.0954 H 1 UNK 0.0624 33 H11 4.9824 0.3418 0.5317 H 1 UNK 0.0629 34 H12 -1.8131 -2.7858 -2.5128 H 1 UNK 0.0618 35 H13 -1.0471 -4.5973 -1.0959 H 1 UNK 0.0618 36 H14 3.2539 3.6334 -1.3934 H 1 UNK 0.0618 37 H15 5.2171 2.4772 -0.5708 H 1 UNK 0.0618 38 H16 -5.2882 2.8809 -0.4423 H 1 UNK 0.0777 39 H17 -6.3164 1.4728 -0.5570 H 1 UNK 0.0777 40 H18 -5.0584 1.7348 -1.7410 H 1 UNK 0.0777 41 H19 -4.7073 2.2343 1.8304 H 1 UNK 0.0777 42 H20 -4.0699 0.6346 2.1263 H 1 UNK 0.0777 43 H21 -5.7458 0.8376 1.6755 H 1 UNK 0.0777 @BOND 1 1 10 1 2 1 11 1 3 2 9 1 4 2 20 1 5 2 21 1 6 3 4 1 7 3 5 1 8 3 8 2 9 4 6 ar 10 4 12 ar 11 5 11 ar 12 5 14 ar 13 6 10 1 14 6 13 ar 15 7 8 1 16 7 9 1 17 11 15 ar 18 12 16 ar 19 13 17 ar 20 14 18 ar 21 15 19 ar 22 16 17 ar 23 18 19 ar 24 2 22 1 25 7 23 1 26 7 24 1 27 8 25 1 28 9 26 1 29 9 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 @MOLECULE FDBD01731 62 65 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.5190 1.5966 0.1332 S.O2 1 UNK 0.0403 2 O -0.6217 -3.0057 -0.1733 O.3 1 UNK -0.4942 3 O1 -2.7775 2.7765 -1.3171 O.2 1 UNK -0.1523 4 O2 -6.5948 4.5826 0.4695 O.2 1 UNK -0.2143 5 O3 8.8933 1.6306 -0.3312 O.2 1 UNK -0.1555 6 O4 6.5546 2.5657 -0.3480 O.2 1 UNK -0.1555 7 N -4.0471 1.4187 0.1486 N.ar 1 UNK -0.0394 8 N1 -4.6401 3.6664 -0.3588 N.ar 1 UNK -0.0485 9 N2 6.9224 -0.0086 -0.0493 N.pl3 1 UNK -0.2209 10 C -3.3941 -3.4923 0.1631 C.3 1 UNK -0.0090 11 C1 -2.8211 -2.1163 0.0695 C.ar 1 UNK 0.0064 12 C2 -1.4496 -1.9230 -0.0955 C.ar 1 UNK 0.1318 13 C3 -4.9422 -3.4469 0.3453 C.3 1 UNK -0.0559 14 C4 -3.1461 -4.4066 -1.0813 C.3 1 UNK -0.0559 15 C5 -2.7985 -4.2698 1.3767 C.3 1 UNK -0.0559 16 C6 -0.9325 -0.6303 -0.1802 C.ar 1 UNK 0.0303 17 C7 -3.6756 -1.0167 0.1500 C.ar 1 UNK 0.0170 18 C8 -3.1586 0.2760 0.0651 C.ar 1 UNK 0.2164 19 C9 -1.7870 0.4692 -0.0998 C.ar 1 UNK 0.0210 20 C10 0.4867 -0.4066 -0.3515 C.ar 1 UNK -0.0136 21 C11 1.3873 -0.8760 0.6050 C.ar 1 UNK -0.0462 22 C12 2.7677 -0.6665 0.4531 C.ar 1 UNK -0.0172 23 C13 0.9521 0.2773 -1.4707 C.ar 1 UNK -0.0533 24 C14 3.2411 0.0289 -0.6849 C.ar 1 UNK -0.0161 25 C15 2.3202 0.4943 -1.6376 C.ar 1 UNK -0.0534 26 C16 -3.7296 2.6161 -0.5492 C.ar 1 UNK 0.6701 27 C17 -5.2216 1.3497 0.8911 C.ar 1 UNK 0.1897 28 C18 3.6886 -1.1320 1.4057 C.ar 1 UNK -0.0522 29 C19 4.6215 0.2384 -0.8368 C.ar 1 UNK -0.0316 30 C20 5.5222 -0.2310 0.1196 C.ar 1 UNK 0.0483 31 C21 0.1403 -3.1503 -1.3687 C.3 1 UNK 0.0788 32 C22 5.0566 -0.9150 1.2387 C.ar 1 UNK -0.0387 33 C23 -6.0892 2.3545 1.0265 C.ar 1 UNK 0.1164 34 C24 -5.8174 3.6393 0.3655 C.ar 1 UNK 0.4200 35 C25 7.5709 1.7126 1.9074 C.3 1 UNK 0.0736 36 H -4.4145 4.5217 -0.7910 H 1 UNK 0.4575 37 H1 7.5303 -0.7526 -0.2642 H 1 UNK 0.1733 38 H2 -5.3824 -2.9181 -0.4742 H 1 UNK 0.0238 39 H3 -5.1790 -2.9466 1.2610 H 1 UNK 0.0238 40 H4 -5.3274 -4.4448 0.3741 H 1 UNK 0.0238 41 H5 -3.5337 -3.9297 -1.9572 H 1 UNK 0.0238 42 H6 -3.6395 -5.3452 -0.9383 H 1 UNK 0.0238 43 H7 -2.0954 -4.5705 -1.1998 H 1 UNK 0.0238 44 H8 -2.9351 -3.6962 2.2696 H 1 UNK 0.0238 45 H9 -1.7538 -4.4360 1.2159 H 1 UNK 0.0238 46 H10 -3.2980 -5.2107 1.4773 H 1 UNK 0.0238 47 H11 -4.6903 -1.1596 0.2724 H 1 UNK 0.0687 48 H12 -1.4045 1.4256 -0.1623 H 1 UNK 0.0690 49 H13 1.0356 -1.3823 1.4326 H 1 UNK 0.0630 50 H14 0.2849 0.6241 -2.1775 H 1 UNK 0.0624 51 H15 2.6589 1.0021 -2.4697 H 1 UNK 0.0624 52 H16 -5.4365 0.4610 1.3697 H 1 UNK 0.1381 53 H17 3.3499 -1.6398 2.2378 H 1 UNK 0.0624 54 H18 4.9732 0.7448 -1.6644 H 1 UNK 0.0642 55 H19 0.7433 -4.0318 -1.3029 H 1 UNK 0.0660 56 H20 0.7711 -2.2953 -1.4952 H 1 UNK 0.0660 57 H21 -0.5213 -3.2324 -2.2056 H 1 UNK 0.0660 58 H22 5.7238 -1.2619 1.9455 H 1 UNK 0.0637 59 H23 -6.9443 2.2307 1.5908 H 1 UNK 0.0780 60 H24 7.9311 2.6794 2.1912 H 1 UNK 0.0482 61 H25 8.2255 0.9602 2.2950 H 1 UNK 0.0482 62 H26 6.5874 1.5681 2.3032 H 1 UNK 0.0482 @BOND 1 1 5 2 2 1 6 2 3 1 9 1 4 1 35 1 5 2 12 1 6 2 31 1 7 3 26 2 8 4 34 2 9 7 18 1 10 7 26 ar 11 7 27 ar 12 8 26 ar 13 8 34 ar 14 9 30 1 15 10 11 1 16 10 13 1 17 10 14 1 18 10 15 1 19 11 12 ar 20 11 17 ar 21 12 16 ar 22 16 19 ar 23 16 20 1 24 17 18 ar 25 18 19 ar 26 20 21 ar 27 20 23 ar 28 21 22 ar 29 22 24 ar 30 22 28 ar 31 23 25 ar 32 24 25 ar 33 24 29 ar 34 27 33 ar 35 28 32 ar 36 29 30 ar 37 30 32 ar 38 33 34 ar 39 8 36 1 40 9 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 15 46 1 50 17 47 1 51 19 48 1 52 21 49 1 53 23 50 1 54 25 51 1 55 27 52 1 56 28 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 33 59 1 63 35 60 1 64 35 61 1 65 35 62 1 @MOLECULE FDBD01732 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0199 0.4911 0.0871 O.3 1 UNK -0.3627 2 O1 0.2316 -0.8797 0.9035 O.3 1 UNK -0.4855 3 O2 1.4241 1.6037 0.5335 O.3 1 UNK -0.4886 4 N -4.4687 -0.9115 -0.2746 N.4 1 UNK 0.2305 5 C -2.0949 -0.9128 0.3623 C.3 1 UNK 0.1321 6 C1 -3.1746 -1.5552 -0.5131 C.3 1 UNK -0.0034 7 C2 -4.3678 0.5290 -0.5145 C.3 1 UNK -0.0096 8 C3 -0.7268 -1.5165 0.0766 C.3 1 UNK 0.1208 9 C4 -3.2689 1.1322 0.3512 C.3 1 UNK 0.0882 10 C5 1.5110 -0.7860 0.4151 C.ar 1 UNK 0.1620 11 C6 2.0994 0.4596 0.2325 C.ar 1 UNK 0.1619 12 C7 2.2036 -1.9509 0.1070 C.ar 1 UNK -0.0163 13 C8 3.3998 0.5416 -0.2655 C.ar 1 UNK -0.0163 14 C9 3.5039 -1.8687 -0.3912 C.ar 1 UNK -0.0581 15 C10 4.1020 -0.6226 -0.5774 C.ar 1 UNK -0.0581 16 C11 1.2099 2.5289 -0.5306 C.3 1 UNK 0.0870 17 C12 0.4361 3.7178 -0.0019 C.3 1 UNK -0.0307 18 H -4.7526 -1.0732 0.6917 H 1 UNK 0.2015 19 H1 -5.1602 -1.3076 -0.9113 H 1 UNK 0.2015 20 H2 -2.3590 -1.0888 1.3841 H 1 UNK 0.0684 21 H3 -2.9080 -1.4419 -1.5432 H 1 UNK 0.0841 22 H4 -3.2508 -2.5938 -0.2675 H 1 UNK 0.0841 23 H5 -5.3014 0.9933 -0.2744 H 1 UNK 0.0836 24 H6 -4.1307 0.6951 -1.5446 H 1 UNK 0.0836 25 H7 -0.7447 -2.5653 0.2878 H 1 UNK 0.0725 26 H8 -0.4728 -1.3738 -0.9530 H 1 UNK 0.0725 27 H9 -3.1822 2.1764 0.1343 H 1 UNK 0.0613 28 H10 -3.5211 0.9908 1.3814 H 1 UNK 0.0613 29 H11 1.7584 -2.8715 0.2460 H 1 UNK 0.0655 30 H12 3.8424 1.4637 -0.4032 H 1 UNK 0.0655 31 H13 4.0234 -2.7300 -0.6220 H 1 UNK 0.0619 32 H14 5.0640 -0.5619 -0.9459 H 1 UNK 0.0619 33 H15 0.6512 2.0554 -1.3106 H 1 UNK 0.0694 34 H16 2.1512 2.8550 -0.9210 H 1 UNK 0.0694 35 H17 -0.5041 3.3869 0.3873 H 1 UNK 0.0262 36 H18 0.2679 4.4154 -0.7956 H 1 UNK 0.0262 37 H19 0.9975 4.1913 0.7762 H 1 UNK 0.0262 @BOND 1 1 5 1 2 1 9 1 3 2 8 1 4 2 10 1 5 3 11 1 6 3 16 1 7 4 6 1 8 4 7 1 9 5 6 1 10 5 8 1 11 7 9 1 12 10 11 ar 13 10 12 ar 14 11 13 ar 15 12 14 ar 16 13 15 ar 17 14 15 ar 18 16 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 8 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 17 37 1 @MOLECULE FDBD01733 55 57 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 7.5534 -1.6939 -1.2788 Cl 1 UNK -0.0835 2 O -5.3136 1.8868 -0.0068 O.2 1 UNK -0.1729 3 N 0.2210 0.8227 -0.7526 N.4 1 UNK 0.2376 4 N1 2.9737 0.3605 -0.1459 N.pl3 1 UNK -0.3197 5 N2 -3.2295 0.8589 0.3651 N.ar 1 UNK 0.1124 6 N3 -5.0092 -0.4300 0.1545 N.ar 1 UNK -0.0900 7 N4 -2.8008 -0.4359 0.4954 N.ar 1 UNK 0.2222 8 C 0.9478 -0.2793 -1.3952 C.3 1 UNK -0.0158 9 C1 1.1301 1.9512 -0.5189 C.3 1 UNK -0.0158 10 C2 2.1025 -0.7624 -0.5148 C.3 1 UNK 0.0525 11 C3 2.2921 1.5426 0.3901 C.3 1 UNK 0.0525 12 C4 -0.9125 1.2393 -1.5775 C.3 1 UNK -0.0258 13 C5 -1.7308 2.3473 -0.9081 C.3 1 UNK 0.0507 14 C6 -2.3169 1.9661 0.4499 C.3 1 UNK 0.2027 15 C7 4.2829 0.0727 0.2554 C.ar 1 UNK 0.0314 16 C8 -4.6157 0.8950 0.1500 C.ar 1 UNK 0.6224 17 C9 -3.8840 -1.1448 0.3661 C.ar 1 UNK 0.3729 18 C10 5.1772 -0.5935 -0.6063 C.ar 1 UNK -0.0223 19 C11 4.7469 0.4417 1.5339 C.ar 1 UNK -0.0406 20 C12 -6.3626 -0.9177 -0.0328 C.3 1 UNK 0.0920 21 C13 -3.9077 -2.6346 0.4337 C.3 1 UNK 0.0554 22 C14 6.4825 -0.8791 -0.2058 C.ar 1 UNK 0.0427 23 C15 6.0522 0.1560 1.9344 C.ar 1 UNK -0.0586 24 C16 6.9199 -0.5044 1.0645 C.ar 1 UNK -0.0433 25 C17 -7.0933 -1.0326 1.2942 C.3 1 UNK -0.0280 26 C18 -3.7054 -3.2324 -0.9436 C.3 1 UNK -0.0541 27 H -0.1405 0.4998 0.1449 H 1 UNK 0.2034 28 H1 1.3397 0.0591 -2.3316 H 1 UNK 0.0830 29 H2 0.2696 -1.0933 -1.5446 H 1 UNK 0.0830 30 H3 0.5867 2.7477 -0.0550 H 1 UNK 0.0830 31 H4 1.5292 2.2671 -1.4601 H 1 UNK 0.0830 32 H5 1.7054 -1.2066 0.3740 H 1 UNK 0.0516 33 H6 2.6771 -1.4806 -1.0616 H 1 UNK 0.0516 34 H7 2.9894 2.3516 0.4551 H 1 UNK 0.0516 35 H8 1.9061 1.3087 1.3603 H 1 UNK 0.0516 36 H9 -1.5470 0.3942 -1.7453 H 1 UNK 0.0816 37 H10 -0.5278 1.6227 -2.4994 H 1 UNK 0.0816 38 H11 -2.5384 2.6073 -1.5601 H 1 UNK 0.0380 39 H12 -1.0578 3.1605 -0.7328 H 1 UNK 0.0380 40 H13 -1.5154 1.7004 1.1070 H 1 UNK 0.1071 41 H14 -2.8632 2.8100 0.8163 H 1 UNK 0.1071 42 H15 4.8616 -0.8743 -1.5479 H 1 UNK 0.0651 43 H16 4.1114 0.9306 2.1836 H 1 UNK 0.0636 44 H17 -6.3254 -1.8818 -0.4954 H 1 UNK 0.0730 45 H18 -6.8908 -0.2227 -0.6516 H 1 UNK 0.0730 46 H19 -4.8526 -2.9544 0.8209 H 1 UNK 0.0386 47 H20 -3.1158 -2.9643 1.0734 H 1 UNK 0.0386 48 H21 6.3759 0.4332 2.8743 H 1 UNK 0.0619 49 H22 7.8856 -0.7158 1.3608 H 1 UNK 0.0632 50 H23 -6.5777 -1.7249 1.9265 H 1 UNK 0.0266 51 H24 -8.0907 -1.3802 1.1232 H 1 UNK 0.0266 52 H25 -7.1261 -0.0735 1.7675 H 1 UNK 0.0266 53 H26 -4.4927 -2.9088 -1.5920 H 1 UNK 0.0235 54 H27 -3.7167 -4.3001 -0.8742 H 1 UNK 0.0235 55 H28 -2.7640 -2.9105 -1.3374 H 1 UNK 0.0235 @BOND 1 1 22 1 2 2 16 2 3 3 8 1 4 3 9 1 5 3 12 1 6 4 10 1 7 4 11 1 8 4 15 1 9 5 7 ar 10 5 14 1 11 5 16 ar 12 6 16 ar 13 6 17 ar 14 6 20 1 15 7 17 ar 16 8 10 1 17 9 11 1 18 12 13 1 19 13 14 1 20 15 18 ar 21 15 19 ar 22 17 21 1 23 18 22 ar 24 19 23 ar 25 20 25 1 26 21 26 1 27 22 24 ar 28 23 24 ar 29 3 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 18 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 21 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 26 55 1 @MOLECULE FDBD01734 57 61 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.7689 -1.9785 0.1507 F 1 UNK -0.1659 2 F1 6.0274 -2.5822 1.2938 F 1 UNK -0.1659 3 F2 6.0281 -2.7874 -0.8710 F 1 UNK -0.1659 4 N -4.5910 0.0807 0.6529 N.ar 1 UNK -0.1643 5 N1 -6.1357 1.5005 0.0768 N.ar 1 UNK -0.2208 6 N2 -4.9222 2.1712 0.2563 N.ar 1 UNK -0.1078 7 N3 -0.2725 1.6004 -0.0432 N.4 1 UNK 0.2379 8 N4 2.5290 1.0622 -0.1886 N.pl3 1 UNK -0.3197 9 C -5.4964 -2.0811 0.6353 C.3 1 UNK 0.0327 10 C1 -6.6331 -1.0381 0.3340 C.3 1 UNK 0.0717 11 C2 -5.3829 -2.9371 -0.6343 C.3 1 UNK -0.0436 12 C3 -7.1873 -1.4212 -1.0340 C.3 1 UNK -0.0385 13 C4 -4.2099 -1.2758 0.9577 C.3 1 UNK 0.1576 14 C5 -6.0269 -2.1123 -1.7390 C.3 1 UNK -0.0518 15 C6 -5.8938 0.2390 0.3233 C.ar 1 UNK 0.2793 16 C7 -4.0060 1.2832 0.6041 C.ar 1 UNK 0.3030 17 C8 -2.5845 1.5144 0.9007 C.3 1 UNK 0.0936 18 C9 -1.6880 1.4008 -0.3517 C.3 1 UNK -0.0203 19 C10 0.4817 1.9117 -1.2634 C.3 1 UNK -0.0157 20 C11 0.2880 0.4050 0.5990 C.3 1 UNK -0.0157 21 C12 1.9553 2.1784 -0.9465 C.3 1 UNK 0.0525 22 C13 1.7545 0.6222 0.9787 C.3 1 UNK 0.0525 23 C14 3.9162 0.8802 -0.1639 C.ar 1 UNK 0.0305 24 C15 4.4496 -0.4015 -0.0287 C.ar 1 UNK -0.0290 25 C16 4.7657 1.9811 -0.2740 C.ar 1 UNK -0.0406 26 C17 5.8324 -0.5823 -0.0035 C.ar 1 UNK 0.0566 27 C18 6.1486 1.8003 -0.2490 C.ar 1 UNK -0.0595 28 C19 6.6818 0.5186 -0.1138 C.ar 1 UNK -0.0500 29 C20 6.4031 -1.9523 0.1415 C.3 1 UNK 0.4175 30 H -6.9983 1.8977 -0.1828 H 1 UNK 0.1946 31 H1 -0.1954 2.3873 0.6012 H 1 UNK 0.2035 32 H2 -5.6816 -2.7245 1.4699 H 1 UNK 0.0371 33 H3 -7.4565 -0.9909 1.0157 H 1 UNK 0.0430 34 H4 -5.9025 -3.8639 -0.5082 H 1 UNK 0.0270 35 H5 -4.3654 -3.1787 -0.8608 H 1 UNK 0.0270 36 H6 -7.4932 -0.5502 -1.5750 H 1 UNK 0.0274 37 H7 -8.0500 -2.0499 -0.9607 H 1 UNK 0.0274 38 H8 -3.9409 -1.3773 1.9884 H 1 UNK 0.1035 39 H9 -3.3555 -1.6077 0.4057 H 1 UNK 0.1035 40 H10 -6.3793 -2.7408 -2.5300 H 1 UNK 0.0266 41 H11 -5.3471 -1.4243 -2.1966 H 1 UNK 0.0266 42 H12 -2.2625 0.7897 1.6190 H 1 UNK 0.0443 43 H13 -2.4908 2.5121 1.2757 H 1 UNK 0.0443 44 H14 -1.8132 0.4269 -0.7768 H 1 UNK 0.0820 45 H15 -1.9844 2.1680 -1.0361 H 1 UNK 0.0820 46 H16 0.0600 2.7812 -1.7228 H 1 UNK 0.0830 47 H17 0.4223 1.0718 -1.9236 H 1 UNK 0.0830 48 H18 0.2207 -0.4203 -0.0787 H 1 UNK 0.0830 49 H19 -0.2686 0.2047 1.4906 H 1 UNK 0.0830 50 H20 2.4962 2.2970 -1.8620 H 1 UNK 0.0516 51 H21 2.0264 3.0688 -0.3574 H 1 UNK 0.0516 52 H22 1.8134 1.3695 1.7422 H 1 UNK 0.0516 53 H23 2.1601 -0.3019 1.3344 H 1 UNK 0.0516 54 H24 3.8211 -1.2160 0.0527 H 1 UNK 0.0641 55 H25 4.3710 2.9294 -0.3740 H 1 UNK 0.0636 56 H26 6.7771 2.6148 -0.3305 H 1 UNK 0.0618 57 H27 7.7049 0.3847 -0.0954 H 1 UNK 0.0623 @BOND 1 1 29 1 2 2 29 1 3 3 29 1 4 4 13 1 5 4 15 ar 6 4 16 ar 7 5 6 ar 8 5 15 ar 9 6 16 ar 10 7 18 1 11 7 19 1 12 7 20 1 13 8 21 1 14 8 22 1 15 8 23 1 16 9 10 1 17 9 11 1 18 9 13 1 19 10 12 1 20 10 15 1 21 11 14 1 22 12 14 1 23 16 17 1 24 17 18 1 25 19 21 1 26 20 22 1 27 23 24 ar 28 23 25 ar 29 24 26 ar 30 25 27 ar 31 26 28 ar 32 26 29 1 33 27 28 ar 34 5 30 1 35 7 31 1 36 9 32 1 37 10 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 13 38 1 43 13 39 1 44 14 40 1 45 14 41 1 46 17 42 1 47 17 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 24 54 1 59 25 55 1 60 27 56 1 61 28 57 1 @MOLECULE FDBD01735 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 6.6308 -2.2125 -0.5367 Cl 1 UNK -0.0835 2 N -0.7026 0.0391 0.6988 N.4 1 UNK 0.2377 3 N1 2.0970 0.1255 0.1383 N.3 1 UNK -0.3197 4 N2 -5.2161 0.3100 1.1611 N.4 1 UNK -0.1689 5 N3 -6.3870 -0.1055 0.6487 N.4 1 UNK -0.1288 6 C -0.2098 0.6733 -0.5299 C.3 1 UNK -0.0157 7 C1 0.1616 -1.0922 1.0581 C.3 1 UNK -0.0157 8 C2 1.2178 1.1941 -0.3460 C.3 1 UNK 0.0525 9 C3 1.6010 -0.6296 1.2958 C.3 1 UNK 0.0525 10 C4 -2.0851 -0.4060 0.5278 C.3 1 UNK -0.0262 11 C5 -3.0139 0.7777 0.2451 C.3 1 UNK 0.0331 12 C6 3.4818 0.2364 -0.0301 C.3 1 UNK 0.0314 13 C7 -4.4434 0.3500 0.0888 C.3 1 UNK 0.0847 14 C8 4.2891 -0.9086 -0.1832 C.3 1 UNK -0.0223 15 C9 4.1107 1.4973 -0.0525 C.3 1 UNK -0.0406 16 C10 -5.0729 -0.0239 -1.0941 C.3 1 UNK 0.0315 17 C11 -6.3542 -0.3201 -0.6979 C.3 1 UNK 0.2046 18 C12 5.6691 -0.7972 -0.3519 C.3 1 UNK 0.0427 19 C13 5.4909 1.6086 -0.2211 C.3 1 UNK -0.0586 20 C14 6.2700 0.4614 -0.3708 C.3 1 UNK -0.0433 21 C15 -7.5347 -0.7777 -1.4483 C.3 1 UNK 0.0229 22 H -0.6802 0.7239 1.4544 H 1 UNK 0.2035 23 H1 -4.9915 0.5284 2.0944 H 1 UNK 0.2361 24 H2 -7.1944 -0.2424 1.1952 H 1 UNK 0.4868 25 H3 -0.8509 1.4921 -0.7820 H 1 UNK 0.0830 26 H4 -0.2074 -0.0568 -1.3121 H 1 UNK 0.0830 27 H5 0.1509 -1.8072 0.2621 H 1 UNK 0.0830 28 H6 -0.2089 -1.5306 1.9611 H 1 UNK 0.0830 29 H7 1.5849 1.5536 -1.2846 H 1 UNK 0.0516 30 H8 1.2069 1.9855 0.3740 H 1 UNK 0.0516 31 H9 1.6309 -0.0039 2.1633 H 1 UNK 0.0516 32 H10 2.2213 -1.4896 1.4392 H 1 UNK 0.0516 33 H11 -2.4073 -0.8973 1.4221 H 1 UNK 0.0818 34 H12 -2.1258 -1.0766 -0.3050 H 1 UNK 0.0818 35 H13 -2.6967 1.2570 -0.6574 H 1 UNK 0.0381 36 H14 -2.9595 1.4452 1.0796 H 1 UNK 0.0381 37 H15 3.8525 -1.8436 -0.1703 H 1 UNK 0.0651 38 H16 3.5416 2.3511 0.0575 H 1 UNK 0.0636 39 H17 -4.6722 -0.0682 -2.0441 H 1 UNK 0.0699 40 H18 5.9356 2.5398 -0.2351 H 1 UNK 0.0619 41 H19 7.2911 0.5438 -0.4956 H 1 UNK 0.0632 42 H20 -8.3590 -0.8993 -0.7770 H 1 UNK 0.0337 43 H21 -7.3172 -1.7135 -1.9193 H 1 UNK 0.0337 44 H22 -7.7861 -0.0530 -2.1942 H 1 UNK 0.0337 @BOND 1 1 18 1 2 2 6 1 3 2 7 1 4 2 10 1 5 3 8 1 6 3 9 1 7 3 12 1 8 4 5 1 9 4 13 1 10 5 17 1 11 6 8 1 12 7 9 1 13 10 11 1 14 11 13 1 15 12 14 1 16 12 15 1 17 13 16 1 18 14 18 1 19 15 19 1 20 16 17 1 21 17 21 1 22 18 20 1 23 19 20 1 24 2 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 14 37 1 40 15 38 1 41 16 39 1 42 19 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 @MOLECULE FDBD01736 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.3537 2.5205 -1.1425 S.3 1 UNK -0.0542 2 O 2.0292 -3.7844 -0.2095 O.3 1 UNK -0.4904 3 O1 6.4671 2.7805 2.0763 O.2 1 UNK -0.2741 4 O2 5.1577 4.9382 -1.7912 O.2 1 UNK -0.2625 5 O3 -3.7586 -0.0950 -1.3398 O.3 1 UNK -0.4379 6 O4 -7.2506 3.6060 0.8292 O.3 1 UNK -0.4951 7 N -0.8003 -3.7150 -0.5143 N.pl3 1 UNK -0.3148 8 N1 5.9164 4.0249 0.2065 N.am 1 UNK -0.2463 9 N2 -1.9567 -2.6845 1.2773 N.ar 1 UNK -0.2205 10 N3 -3.4530 -0.8487 0.8318 N.ar 1 UNK -0.2010 11 C 4.9337 1.8602 0.4500 C.3 1 UNK 0.0945 12 C1 5.6521 0.5363 0.2579 C.3 1 UNK -0.0069 13 C2 4.6872 -0.6149 0.1339 C.ar 1 UNK -0.0456 14 C3 5.8576 2.9125 1.0203 C.2 1 UNK 0.2336 15 C4 4.2087 -0.9910 -1.1213 C.ar 1 UNK -0.0551 16 C5 4.2725 -1.3041 1.2735 C.ar 1 UNK -0.0551 17 C6 -0.1420 -4.6304 0.3884 C.3 1 UNK 0.0474 18 C7 2.9011 -2.7453 -0.0971 C.ar 1 UNK 0.1206 19 C8 1.1548 -4.0205 0.8929 C.3 1 UNK 0.1052 20 C9 3.3157 -2.0561 -1.2368 C.ar 1 UNK -0.0197 21 C10 3.3795 -2.3692 1.1581 C.ar 1 UNK -0.0197 22 C11 5.2091 4.0377 -0.9670 C.2 1 UNK 0.2789 23 C12 -1.6985 -2.7465 -0.0457 C.ar 1 UNK 0.1279 24 C13 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.0021 25 C14 -2.2703 -1.9059 -0.9785 C.ar 1 UNK 0.0403 26 C15 -3.1488 -0.9671 -0.4774 C.ar 1 UNK 0.2251 27 C16 -2.8302 -1.7263 1.6413 C.ar 1 UNK 0.1218 28 C17 -4.6303 0.8286 -0.7980 C.ar 1 UNK 0.1306 29 C18 -4.1576 2.0736 -0.3827 C.ar 1 UNK -0.0158 30 C19 -5.9836 0.5171 -0.6665 C.ar 1 UNK -0.0158 31 C20 -6.3914 2.6953 0.2957 C.ar 1 UNK 0.1203 32 C21 -5.0381 3.0068 0.1642 C.ar 1 UNK -0.0165 33 C22 -6.8641 1.4504 -0.1197 C.ar 1 UNK -0.0165 34 C23 -8.6208 3.2221 0.9347 C.3 1 UNK 0.0788 35 H 6.4615 4.8024 0.4665 H 1 UNK 0.1583 36 H1 4.1194 1.6611 1.1149 H 1 UNK 0.0515 37 H2 6.2899 0.3637 1.0995 H 1 UNK 0.0329 38 H3 6.2168 0.5944 -0.6491 H 1 UNK 0.0329 39 H4 4.5155 -0.4811 -1.9645 H 1 UNK 0.0621 40 H5 4.6265 -1.0259 2.2021 H 1 UNK 0.0621 41 H6 0.0727 -5.5432 -0.1269 H 1 UNK 0.0497 42 H7 -0.7852 -4.8261 1.2208 H 1 UNK 0.0497 43 H8 0.9452 -3.0947 1.3867 H 1 UNK 0.0712 44 H9 1.6218 -4.6937 1.5810 H 1 UNK 0.0712 45 H10 2.9617 -2.3343 -2.1654 H 1 UNK 0.0654 46 H11 3.0727 -2.8790 2.0013 H 1 UNK 0.0654 47 H12 0.1995 -4.5972 -2.1121 H 1 UNK 0.0428 48 H13 -0.0815 -2.8808 -2.2802 H 1 UNK 0.0428 49 H14 -1.4021 -4.0065 -2.4850 H 1 UNK 0.0428 50 H15 -2.0550 -1.9748 -1.9854 H 1 UNK 0.0705 51 H16 -3.0453 -1.6572 2.6483 H 1 UNK 0.1049 52 H17 -3.1564 2.3041 -0.4801 H 1 UNK 0.0655 53 H18 -6.3333 -0.4039 -0.9738 H 1 UNK 0.0655 54 H19 -4.6884 3.9278 0.4716 H 1 UNK 0.0655 55 H20 -7.8653 1.2199 -0.0224 H 1 UNK 0.0655 56 H21 -9.1833 4.0230 1.3671 H 1 UNK 0.0660 57 H22 -8.7013 2.3541 1.5552 H 1 UNK 0.0660 58 H23 -9.0053 3.0012 -0.0391 H 1 UNK 0.0660 @BOND 1 1 11 1 2 1 22 1 3 2 18 1 4 2 19 1 5 3 14 2 6 4 22 2 7 5 26 1 8 5 28 1 9 6 31 1 10 6 34 1 11 7 17 1 12 7 23 1 13 7 24 1 14 8 14 am 15 8 22 am 16 9 23 ar 17 9 27 ar 18 10 26 ar 19 10 27 ar 20 11 12 1 21 11 14 1 22 12 13 1 23 13 15 ar 24 13 16 ar 25 15 20 ar 26 16 21 ar 27 17 19 1 28 18 20 ar 29 18 21 ar 30 23 25 ar 31 25 26 ar 32 28 29 ar 33 28 30 ar 34 29 32 ar 35 30 33 ar 36 31 32 ar 37 31 33 ar 38 8 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 21 46 1 50 24 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 27 51 1 55 29 52 1 56 30 53 1 57 32 54 1 58 33 55 1 59 34 56 1 60 34 57 1 61 34 58 1 @MOLECULE FDBD01737 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9849 -1.9022 -0.6516 S.3 1 UNK -0.0961 2 S1 -0.1654 -3.6103 0.6451 S.2 1 UNK -0.0688 3 S2 -3.0328 0.7597 -0.3224 S.2 1 UNK -0.0821 4 O 3.5231 -0.4366 -3.0164 O.3 1 UNK -0.3857 5 O1 -4.8295 3.1343 -0.7628 O.2 1 UNK -0.2698 6 N 4.0426 1.2264 0.2451 N.4 1 UNK 0.2326 7 N1 -0.5656 -1.2064 -0.2173 N.ar 1 UNK -0.2322 8 N2 -6.7248 2.2395 0.1077 N.am 1 UNK -0.3249 9 C 5.2128 1.2871 1.1272 C.3 1 UNK -0.0203 10 C1 4.3367 0.4391 -0.9403 C.3 1 UNK -0.0058 11 C2 3.1377 0.3552 -1.8909 C.3 1 UNK 0.1041 12 C3 6.3806 1.9404 0.3788 C.3 1 UNK -0.0193 13 C4 5.5857 -0.1401 1.5420 C.3 1 UNK -0.0193 14 C5 4.8500 2.1163 2.3636 C.3 1 UNK -0.0193 15 C6 1.8380 -0.2062 -1.2981 C.3 1 UNK 0.0312 16 C7 0.3304 -2.1487 -0.0868 C.ar 1 UNK 0.1353 17 C8 -1.7586 -1.6672 0.3046 C.ar 1 UNK 0.0860 18 C9 -2.9737 -0.8321 0.3079 C.ar 1 UNK 0.0388 19 C10 -1.7376 -2.9471 0.8177 C.ar 1 UNK 0.0047 20 C11 -4.1919 -1.2321 0.8131 C.ar 1 UNK -0.0447 21 C12 -4.6899 0.9164 0.0801 C.ar 1 UNK 0.0742 22 C13 -5.1856 -0.2196 0.6812 C.ar 1 UNK -0.0419 23 C14 -5.3673 2.1343 -0.2275 C.2 1 UNK 0.2482 24 H 4.3444 -0.0843 -3.3935 H 1 UNK 0.2101 25 H1 3.7852 2.1725 -0.0361 H 1 UNK 0.2020 26 H2 3.2727 0.7867 0.7495 H 1 UNK 0.2020 27 H3 -7.2185 3.0675 -0.0922 H 1 UNK 0.1453 28 H4 -7.1842 1.4854 0.5429 H 1 UNK 0.1453 29 H5 4.6069 -0.5511 -0.6381 H 1 UNK 0.0840 30 H6 5.1377 0.9187 -1.4630 H 1 UNK 0.0840 31 H7 2.8978 1.3661 -2.1468 H 1 UNK 0.0655 32 H8 6.6254 1.3538 -0.4819 H 1 UNK 0.0287 33 H9 7.2313 1.9974 1.0253 H 1 UNK 0.0287 34 H10 6.1001 2.9259 0.0707 H 1 UNK 0.0287 35 H11 5.8371 -0.7102 0.6721 H 1 UNK 0.0287 36 H12 4.7549 -0.5956 2.0391 H 1 UNK 0.0287 37 H13 6.4255 -0.1111 2.2044 H 1 UNK 0.0287 38 H14 4.5915 3.1102 2.0632 H 1 UNK 0.0287 39 H15 5.6879 2.1511 3.0281 H 1 UNK 0.0287 40 H16 4.0173 1.6666 2.8629 H 1 UNK 0.0287 41 H17 1.5309 0.4330 -0.4969 H 1 UNK 0.0407 42 H18 1.1259 -0.2416 -2.0960 H 1 UNK 0.0407 43 H19 -2.5445 -3.4317 1.2408 H 1 UNK 0.0716 44 H20 -4.3642 -2.1569 1.2374 H 1 UNK 0.0630 45 H21 -6.1619 -0.3249 0.9987 H 1 UNK 0.0631 @BOND 1 1 15 1 2 1 16 1 3 2 16 ar 4 2 19 ar 5 3 18 ar 6 3 21 ar 7 4 11 1 8 5 23 2 9 6 9 1 10 6 10 1 11 7 16 ar 12 7 17 ar 13 8 23 am 14 9 12 1 15 9 13 1 16 9 14 1 17 10 11 1 18 11 15 1 19 17 18 1 20 17 19 ar 21 18 20 ar 22 20 22 ar 23 21 22 ar 24 21 23 1 25 4 24 1 26 6 25 1 27 6 26 1 28 8 27 1 29 8 28 1 30 10 29 1 31 10 30 1 32 11 31 1 33 12 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 13 37 1 39 14 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 19 43 1 45 20 44 1 46 22 45 1 @MOLECULE FDBD01738 46 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7437 -0.3844 0.7567 O.3 1 UNK -0.4864 2 O1 -3.4242 0.6438 -0.8709 O.3 1 UNK -0.4257 3 O2 -4.1283 0.3788 1.3458 O.2 1 UNK -0.2507 4 N 5.1249 0.9429 0.1310 N.4 1 UNK 0.2333 5 C 0.1209 -2.5937 -0.0481 C.3 1 UNK -0.0179 6 C1 -0.3676 -1.1827 -0.0508 C.ar 1 UNK 0.0003 7 C2 0.4822 -0.1424 0.3578 C.ar 1 UNK 0.1247 8 C3 -1.6734 -0.9138 -0.4613 C.ar 1 UNK -0.0121 9 C4 0.1257 -3.2159 -1.4565 C.3 1 UNK -0.0585 10 C5 -0.6767 -3.4893 0.9177 C.3 1 UNK -0.0585 11 C6 -1.3127 1.4420 -0.0651 C.ar 1 UNK -0.0046 12 C7 -0.0070 1.1731 0.3453 C.ar 1 UNK -0.0133 13 C8 -2.1459 0.3985 -0.4684 C.ar 1 UNK 0.1350 14 C9 2.7280 0.6189 0.5434 C.3 1 UNK 0.1291 15 C10 4.0809 -0.0528 0.3710 C.3 1 UNK 0.0026 16 C11 -1.8018 2.8528 -0.0664 C.3 1 UNK -0.0361 17 C12 4.8114 1.7359 -1.0570 C.3 1 UNK -0.0432 18 C13 6.4267 0.2933 -0.0169 C.3 1 UNK -0.0432 19 C14 -4.3684 0.6069 0.1676 C.2 1 UNK 0.3092 20 C15 -5.7383 0.8879 -0.3750 C.3 1 UNK 0.0336 21 H 5.1657 1.5685 0.9356 H 1 UNK 0.2029 22 H1 1.1318 -2.5448 0.2992 H 1 UNK 0.0345 23 H2 -2.2898 -1.6858 -0.7597 H 1 UNK 0.0658 24 H3 -0.8775 -3.2745 -1.8239 H 1 UNK 0.0235 25 H4 0.5468 -4.1985 -1.4109 H 1 UNK 0.0235 26 H5 0.7111 -2.6071 -2.1134 H 1 UNK 0.0235 27 H6 -1.6929 -3.5524 0.5886 H 1 UNK 0.0235 28 H7 -0.6457 -3.0693 1.9014 H 1 UNK 0.0235 29 H8 -0.2457 -4.4685 0.9342 H 1 UNK 0.0235 30 H9 0.6052 1.9489 0.6426 H 1 UNK 0.0658 31 H10 2.7583 1.2782 1.3856 H 1 UNK 0.0751 32 H11 2.4878 1.1842 -0.3328 H 1 UNK 0.0751 33 H12 4.3163 -0.6017 1.2588 H 1 UNK 0.0848 34 H13 4.0334 -0.7116 -0.4708 H 1 UNK 0.0848 35 H14 -1.0213 3.5012 0.2731 H 1 UNK 0.0279 36 H15 -2.6456 2.9384 0.5860 H 1 UNK 0.0279 37 H16 -2.0890 3.1298 -1.0592 H 1 UNK 0.0279 38 H17 4.7646 1.0943 -1.9120 H 1 UNK 0.0777 39 H18 5.5731 2.4727 -1.2052 H 1 UNK 0.0777 40 H19 3.8672 2.2210 -0.9230 H 1 UNK 0.0777 41 H20 6.4019 -0.3679 -0.8578 H 1 UNK 0.0777 42 H21 6.6498 -0.2642 0.8687 H 1 UNK 0.0777 43 H22 7.1809 1.0367 -0.1698 H 1 UNK 0.0777 44 H23 -5.6769 1.0536 -1.4303 H 1 UNK 0.0342 45 H24 -6.1383 1.7592 0.1001 H 1 UNK 0.0342 46 H25 -6.3769 0.0514 -0.1819 H 1 UNK 0.0342 @BOND 1 1 7 1 2 1 14 1 3 2 13 1 4 2 19 1 5 3 19 2 6 4 15 1 7 4 17 1 8 4 18 1 9 5 6 1 10 5 9 1 11 5 10 1 12 6 7 ar 13 6 8 ar 14 7 12 ar 15 8 13 ar 16 11 12 ar 17 11 13 ar 18 11 16 1 19 14 15 1 20 19 20 1 21 4 21 1 22 5 22 1 23 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 10 29 1 30 12 30 1 31 14 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 18 43 1 44 20 44 1 45 20 45 1 46 20 46 1 @MOLECULE FDBD01739 61 66 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6973 1.5741 0.9388 O.3 1 UNK -0.4811 2 O1 -1.5198 3.7592 -0.2305 O.3 1 UNK -0.3841 3 O2 1.7944 0.7055 -0.2726 O.3 1 UNK -0.4830 4 O3 8.0908 -0.4599 -0.0932 O.3 1 UNK -0.3693 5 N -4.6987 -1.8155 0.8052 N.4 1 UNK 0.2359 6 N1 5.3000 -0.2270 0.4149 N.4 1 UNK 0.2409 7 C -2.8235 0.3998 0.7595 C.3 1 UNK 0.0553 8 C1 -4.1093 0.3863 -0.0813 C.3 1 UNK 0.0339 9 C2 -4.3868 -1.1052 -0.4586 C.3 1 UNK -0.0097 10 C3 -2.1525 1.7677 1.0257 C.3 1 UNK 0.1402 11 C4 -3.0468 -0.4165 2.0478 C.3 1 UNK 0.0015 12 C5 -1.7254 -0.2072 -0.0499 C.ar 1 UNK 0.0120 13 C6 -3.2306 -1.7411 -1.3047 C.3 1 UNK 0.0165 14 C7 -3.5947 -1.8262 1.7702 C.3 1 UNK -0.0309 15 C8 -1.8541 -1.2355 -0.9661 C.ar 1 UNK -0.0345 16 C9 -2.6183 2.9057 0.0804 C.3 1 UNK 0.1110 17 C10 -4.0136 1.3250 -1.2569 C.2 1 UNK -0.0761 18 C11 -0.5423 0.4689 0.1463 C.ar 1 UNK 0.1666 19 C12 -3.3133 2.4664 -1.1810 C.2 1 UNK -0.0558 20 C13 -0.6921 -1.6630 -1.6107 C.ar 1 UNK -0.0544 21 C14 -5.2401 -3.1550 0.6002 C.3 1 UNK -0.0428 22 C15 0.6190 0.0602 -0.4716 C.ar 1 UNK 0.1625 23 C16 0.5395 -1.0301 -1.3475 C.ar 1 UNK -0.0160 24 C17 2.9930 -0.0624 -0.4019 C.3 1 UNK 0.1293 25 C18 4.0581 0.5386 0.5014 C.3 1 UNK 0.0033 26 C19 5.8375 -0.1965 -0.9524 C.3 1 UNK -0.0077 27 C20 6.2989 0.2906 1.3603 C.3 1 UNK -0.0077 28 C21 7.1384 -0.9917 -1.0149 C.3 1 UNK 0.0878 29 C22 7.5896 -0.5151 1.2430 C.3 1 UNK 0.0878 30 H -1.0818 4.0343 0.5901 H 1 UNK 0.2104 31 H1 -5.4412 -1.2560 1.2248 H 1 UNK 0.2034 32 H2 5.0889 -1.1942 0.6607 H 1 UNK 0.2036 33 H3 -4.9477 0.7604 0.4684 H 1 UNK 0.0408 34 H4 -5.2256 -1.1878 -1.1177 H 1 UNK 0.0860 35 H5 -2.4486 2.0950 2.0004 H 1 UNK 0.0772 36 H6 -3.7452 0.1062 2.6674 H 1 UNK 0.0327 37 H7 -2.0972 -0.5279 2.5283 H 1 UNK 0.0327 38 H8 -3.4184 -1.5313 -2.3370 H 1 UNK 0.0368 39 H9 -3.2322 -2.7876 -1.0815 H 1 UNK 0.0368 40 H10 -2.8034 -2.4321 1.3807 H 1 UNK 0.0815 41 H11 -3.9704 -2.2182 2.6922 H 1 UNK 0.0815 42 H12 -3.3699 3.4320 0.6309 H 1 UNK 0.0675 43 H13 -4.4961 1.0848 -2.1370 H 1 UNK 0.0575 44 H14 -3.2484 3.0659 -2.0185 H 1 UNK 0.0596 45 H15 -0.7349 -2.4453 -2.2824 H 1 UNK 0.0622 46 H16 -4.4908 -3.7789 0.1595 H 1 UNK 0.0778 47 H17 -6.0877 -3.1014 -0.0507 H 1 UNK 0.0778 48 H18 -5.5388 -3.5669 1.5415 H 1 UNK 0.0778 49 H19 1.3964 -1.3755 -1.8074 H 1 UNK 0.0655 50 H20 3.3277 -0.0388 -1.4179 H 1 UNK 0.0751 51 H21 2.8071 -1.0777 -0.1201 H 1 UNK 0.0751 52 H22 4.2458 1.5479 0.1999 H 1 UNK 0.0848 53 H23 3.7073 0.5125 1.5119 H 1 UNK 0.0848 54 H24 6.0271 0.8174 -1.2369 H 1 UNK 0.0837 55 H25 5.1251 -0.6319 -1.6216 H 1 UNK 0.0837 56 H26 5.9193 0.2098 2.3574 H 1 UNK 0.0837 57 H27 6.5014 1.3164 1.1331 H 1 UNK 0.0837 58 H28 6.9396 -2.0133 -0.7665 H 1 UNK 0.0613 59 H29 7.5387 -0.9257 -2.0050 H 1 UNK 0.0613 60 H30 8.3205 -0.1093 1.9108 H 1 UNK 0.0613 61 H31 7.3866 -1.5348 1.4959 H 1 UNK 0.0613 @BOND 1 1 10 1 2 1 18 1 3 2 16 1 4 3 22 1 5 3 24 1 6 4 28 1 7 4 29 1 8 5 9 1 9 5 14 1 10 5 21 1 11 6 25 1 12 6 26 1 13 6 27 1 14 7 8 1 15 7 10 1 16 7 11 1 17 7 12 1 18 8 9 1 19 8 17 1 20 9 13 1 21 10 16 1 22 11 14 1 23 12 15 ar 24 12 18 ar 25 13 15 1 26 15 20 ar 27 16 19 1 28 17 19 2 29 18 22 ar 30 20 23 ar 31 22 23 ar 32 24 25 1 33 26 28 1 34 27 29 1 35 2 30 1 36 5 31 1 37 6 32 1 38 8 33 1 39 9 34 1 40 10 35 1 41 11 36 1 42 11 37 1 43 13 38 1 44 13 39 1 45 14 40 1 46 14 41 1 47 16 42 1 48 17 43 1 49 19 44 1 50 20 45 1 51 21 46 1 52 21 47 1 53 21 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 25 52 1 58 25 53 1 59 26 54 1 60 26 55 1 61 27 56 1 62 27 57 1 63 28 58 1 64 28 59 1 65 29 60 1 66 29 61 1 @MOLECULE FDBD01740 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9783 -2.0049 0.3757 O.2 1 UNK -0.2756 2 O1 1.7567 -0.5514 -1.2306 O.2 1 UNK -0.2743 3 N -0.3184 0.2542 0.4253 N.am 1 UNK -0.2927 4 N1 3.2603 0.4805 0.1697 N.am 1 UNK -0.3280 5 C -0.8520 1.5146 -0.0342 C.3 1 UNK 0.0156 6 C1 -2.3354 1.2329 -0.1653 C.3 1 UNK -0.0289 7 C2 -2.3972 -0.2503 -0.5105 C.3 1 UNK 0.0256 8 C3 -1.1692 -0.8170 0.1630 C.2 1 UNK 0.2160 9 C4 1.0192 0.1496 0.9667 C.3 1 UNK 0.0907 10 C5 2.0142 -0.0082 -0.1598 C.2 1 UNK 0.2279 11 H 3.9955 0.4346 -0.4834 H 1 UNK 0.1450 12 H1 3.4150 0.8754 1.0581 H 1 UNK 0.1450 13 H2 -0.4285 1.7899 -0.9775 H 1 UNK 0.0465 14 H3 -0.6353 2.3286 0.6257 H 1 UNK 0.0465 15 H4 -2.7677 1.8238 -0.9456 H 1 UNK 0.0285 16 H5 -2.8813 1.4731 0.7230 H 1 UNK 0.0285 17 H6 -2.3565 -0.3992 -1.5693 H 1 UNK 0.0359 18 H7 -3.3042 -0.7173 -0.1877 H 1 UNK 0.0359 19 H8 1.0757 -0.7014 1.6129 H 1 UNK 0.0560 20 H9 1.2479 1.0367 1.5196 H 1 UNK 0.0560 @BOND 1 1 8 2 2 2 10 2 3 3 5 1 4 3 8 am 5 3 9 1 6 4 10 am 7 5 6 1 8 6 7 1 9 7 8 1 10 9 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBD01741 62 62 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6678 1.5434 0.7694 O.3 1 UNK -0.3908 2 O1 2.0233 4.3701 -0.1240 O.2 1 UNK -0.2970 3 O2 4.5275 -3.4198 0.3842 O.3 1 UNK -0.3878 4 O3 -7.2439 0.5788 -0.5912 O.co2 1 UNK -0.5452 5 O4 -6.6889 1.7144 1.3082 O.co2 1 UNK -0.5452 6 C 2.2000 1.9589 -0.3427 C.3 1 UNK 0.0262 7 C1 3.3464 1.1117 0.2305 C.3 1 UNK 0.0131 8 C2 4.6032 1.9345 -0.0829 C.3 1 UNK 0.0688 9 C3 4.1953 3.3788 0.1984 C.3 1 UNK 0.0327 10 C4 0.8642 1.7004 0.3316 C.3 1 UNK -0.0429 11 C5 2.7163 3.3608 -0.0899 C.2 1 UNK 0.1395 12 C6 3.3912 -0.2647 -0.3518 C.2 1 UNK -0.0793 13 C7 -0.3370 2.1996 -0.4756 C.3 1 UNK -0.0521 14 C8 3.3076 -1.3848 0.3817 C.2 1 UNK -0.0595 15 C9 -1.6782 1.9596 0.2219 C.3 1 UNK -0.0496 16 C10 3.3369 -2.8087 -0.1156 C.3 1 UNK 0.0736 17 C11 2.1291 -3.6932 0.2434 C.3 1 UNK -0.0207 18 C12 0.7653 -3.1856 -0.2885 C.3 1 UNK -0.0413 19 C13 -0.4001 -4.0843 0.1779 C.3 1 UNK -0.0504 20 C14 -2.8418 2.4897 -0.6199 C.3 1 UNK -0.0344 21 C15 -1.7727 -3.4055 0.0939 C.3 1 UNK -0.0531 22 C16 0.8356 -3.0948 -1.8184 C.3 1 UNK -0.0623 23 C17 -2.9263 -4.3271 0.5007 C.3 1 UNK -0.0559 24 C18 -4.1617 2.2219 0.0451 C.2 1 UNK -0.0823 25 C19 -4.2964 -3.6838 0.3533 C.3 1 UNK -0.0653 26 C20 -5.1474 1.5214 -0.5311 C.2 1 UNK -0.0433 27 C21 -6.4155 1.3084 0.1914 C.2 1 UNK 0.0642 28 H 5.9144 0.6250 0.5781 H 1 UNK 0.2098 29 H1 5.2928 -2.8671 0.1612 H 1 UNK 0.2102 30 H2 1.9839 1.7466 -1.3689 H 1 UNK 0.0384 31 H3 3.2349 0.9305 1.2791 H 1 UNK 0.0375 32 H4 4.9443 1.7983 -1.0879 H 1 UNK 0.0603 33 H5 4.7076 4.0587 -0.4498 H 1 UNK 0.0367 34 H6 4.4332 3.7044 1.1895 H 1 UNK 0.0367 35 H7 0.8631 2.1949 1.2805 H 1 UNK 0.0272 36 H8 0.7602 0.6396 0.4251 H 1 UNK 0.0272 37 H9 3.4920 -0.3582 -1.3746 H 1 UNK 0.0574 38 H10 -0.3482 1.6912 -1.4171 H 1 UNK 0.0266 39 H11 -0.2243 3.2575 -0.5894 H 1 UNK 0.0266 40 H12 3.2125 -1.2580 1.4015 H 1 UNK 0.0594 41 H13 -1.6746 2.4606 1.1674 H 1 UNK 0.0268 42 H14 -1.8078 0.9058 0.3542 H 1 UNK 0.0268 43 H15 3.3025 -2.7404 -1.1829 H 1 UNK 0.0638 44 H16 2.0676 -3.7543 1.3099 H 1 UNK 0.0296 45 H17 2.3005 -4.6389 -0.2269 H 1 UNK 0.0296 46 H18 0.5697 -2.2135 0.1135 H 1 UNK 0.0299 47 H19 -0.2238 -4.3655 1.1951 H 1 UNK 0.0268 48 H20 -0.4273 -4.9280 -0.4796 H 1 UNK 0.0268 49 H21 -2.8287 2.0083 -1.5754 H 1 UNK 0.0307 50 H22 -2.7263 3.5479 -0.7281 H 1 UNK 0.0307 51 H23 -1.9326 -3.0849 -0.9143 H 1 UNK 0.0265 52 H24 -1.7643 -2.5842 0.7797 H 1 UNK 0.0265 53 H25 1.0312 -4.0652 -2.2247 H 1 UNK 0.0232 54 H26 1.6212 -2.4252 -2.1002 H 1 UNK 0.0232 55 H27 -0.0965 -2.7307 -2.1973 H 1 UNK 0.0232 56 H28 -2.7917 -4.6067 1.5247 H 1 UNK 0.0263 57 H29 -2.9021 -5.1711 -0.1565 H 1 UNK 0.0263 58 H30 -4.3170 2.5966 0.9940 H 1 UNK 0.0573 59 H31 -4.3615 -2.8318 0.9973 H 1 UNK 0.0230 60 H32 -5.0533 -4.3914 0.6204 H 1 UNK 0.0230 61 H33 -4.4384 -3.3756 -0.6615 H 1 UNK 0.0230 62 H34 -5.0199 1.1317 -1.4782 H 1 UNK 0.0632 @BOND 1 1 8 1 2 2 11 2 3 3 16 1 4 4 27 ar 5 5 27 ar 6 6 7 1 7 6 10 1 8 6 11 1 9 7 8 1 10 7 12 1 11 8 9 1 12 9 11 1 13 10 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 20 1 18 16 17 1 19 17 18 1 20 18 19 1 21 18 22 1 22 19 21 1 23 20 24 1 24 21 23 1 25 23 25 1 26 24 26 2 27 26 27 1 28 1 28 1 29 3 29 1 30 6 30 1 31 7 31 1 32 8 32 1 33 9 33 1 34 9 34 1 35 10 35 1 36 10 36 1 37 12 37 1 38 13 38 1 39 13 39 1 40 14 40 1 41 15 41 1 42 15 42 1 43 16 43 1 44 17 44 1 45 17 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 20 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 22 53 1 54 22 54 1 55 22 55 1 56 23 56 1 57 23 57 1 58 24 58 1 59 25 59 1 60 25 60 1 61 25 61 1 62 26 62 1 @MOLECULE FDBD01742 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8111 1.1902 0.9558 O.2 1 UNK -0.2971 2 O1 -5.4161 -1.2669 0.3225 O.co2 1 UNK -0.5492 3 O2 -3.3575 -1.5844 1.2154 O.co2 1 UNK -0.5492 4 C 2.8055 -0.0449 0.3686 C.3 1 UNK 0.0215 5 C1 2.7477 -1.1942 -0.6395 C.3 1 UNK -0.0428 6 C2 4.0150 -1.9933 -0.3648 C.3 1 UNK -0.0457 7 C3 5.0904 -0.9362 -0.1472 C.3 1 UNK 0.0061 8 C4 2.0334 1.1783 -0.0834 C.3 1 UNK -0.0182 9 C5 4.2987 0.1962 0.4566 C.2 1 UNK 0.1367 10 C6 0.5541 0.9053 -0.1924 C.ar 1 UNK -0.0467 11 C7 0.0331 0.4485 -1.3933 C.ar 1 UNK -0.0583 12 C8 -0.2599 1.1154 0.9102 C.ar 1 UNK -0.0583 13 C9 -2.1655 0.4028 -0.3928 C.ar 1 UNK -0.0391 14 C10 -1.3350 0.1958 -1.4942 C.ar 1 UNK -0.0577 15 C11 -1.6280 0.8626 0.8094 C.ar 1 UNK -0.0577 16 C12 -3.6282 0.1327 -0.5006 C.3 1 UNK 0.0208 17 C13 -4.5077 1.3783 -0.2691 C.3 1 UNK -0.0532 18 C14 -4.0911 -0.9864 0.4389 C.2 1 UNK 0.0489 19 H 2.3471 -0.2698 1.3089 H 1 UNK 0.0380 20 H1 2.7442 -0.8203 -1.6420 H 1 UNK 0.0272 21 H2 1.8605 -1.7840 -0.5395 H 1 UNK 0.0272 22 H3 4.2591 -2.6151 -1.2007 H 1 UNK 0.0269 23 H4 3.9104 -2.6474 0.4755 H 1 UNK 0.0269 24 H5 5.5421 -0.6448 -1.0724 H 1 UNK 0.0342 25 H6 5.9040 -1.2677 0.4635 H 1 UNK 0.0342 26 H7 2.3997 1.4834 -1.0413 H 1 UNK 0.0320 27 H8 2.1743 1.9465 0.6479 H 1 UNK 0.0320 28 H9 0.6519 0.2968 -2.2052 H 1 UNK 0.0620 29 H10 0.1427 1.4557 1.7974 H 1 UNK 0.0620 30 H11 -1.7327 -0.1443 -2.3837 H 1 UNK 0.0621 31 H12 -2.2425 1.0158 1.6243 H 1 UNK 0.0621 32 H13 -3.7600 -0.1813 -1.5149 H 1 UNK 0.0406 33 H14 -4.3935 1.7129 0.7408 H 1 UNK 0.0239 34 H15 -5.5328 1.1295 -0.4486 H 1 UNK 0.0239 35 H16 -4.2070 2.1567 -0.9389 H 1 UNK 0.0239 @BOND 1 1 9 2 2 2 18 ar 3 3 18 ar 4 4 5 1 5 4 8 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 9 1 10 8 10 1 11 10 11 ar 12 10 12 ar 13 11 14 ar 14 12 15 ar 15 13 14 ar 16 13 15 ar 17 13 16 1 18 16 17 1 19 16 18 1 20 4 19 1 21 5 20 1 22 5 21 1 23 6 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 8 26 1 28 8 27 1 29 11 28 1 30 12 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 17 35 1 @MOLECULE FDBD01743 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5796 -0.9495 -0.4356 O.co2 1 UNK -0.5492 2 O1 -2.5281 -1.8965 -0.2621 O.co2 1 UNK -0.5492 3 C 3.7571 -0.4763 -0.3740 C.3 1 UNK -0.0427 4 C1 3.0559 0.7324 0.2769 C.3 1 UNK -0.0253 5 C2 1.5508 0.6822 0.1577 C.ar 1 UNK -0.0471 6 C3 -1.2093 0.5889 -0.0613 C.ar 1 UNK -0.0391 7 C4 -2.6949 0.5390 -0.1792 C.3 1 UNK 0.0208 8 C5 3.3137 -1.8044 0.2449 C.3 1 UNK -0.0624 9 C6 5.2748 -0.3283 -0.2387 C.3 1 UNK -0.0624 10 C7 0.9382 1.2592 -0.9426 C.ar 1 UNK -0.0583 11 C8 0.8124 0.0595 1.1508 C.ar 1 UNK -0.0583 12 C9 -0.4516 1.2122 -1.0528 C.ar 1 UNK -0.0577 13 C10 -0.5772 0.0125 1.0404 C.ar 1 UNK -0.0577 14 C11 -3.4329 1.2624 0.9659 C.3 1 UNK -0.0532 15 C12 -3.2293 -0.8934 -0.2903 C.2 1 UNK 0.0489 16 H 3.4784 -0.4912 -1.4070 H 1 UNK 0.0299 17 H1 3.4052 1.6249 -0.1988 H 1 UNK 0.0316 18 H2 3.2931 0.7138 1.3201 H 1 UNK 0.0316 19 H3 -2.9004 1.0637 -1.0888 H 1 UNK 0.0406 20 H4 3.5789 -1.8211 1.2814 H 1 UNK 0.0232 21 H5 3.7990 -2.6131 -0.2605 H 1 UNK 0.0232 22 H6 2.2532 -1.9074 0.1464 H 1 UNK 0.0232 23 H7 5.5408 -0.3147 0.7976 H 1 UNK 0.0232 24 H8 5.5864 0.5860 -0.6990 H 1 UNK 0.0232 25 H9 5.7579 -1.1528 -0.7201 H 1 UNK 0.0232 26 H10 1.5040 1.7190 -1.6730 H 1 UNK 0.0620 27 H11 1.2855 -0.3651 1.9637 H 1 UNK 0.0620 28 H12 -0.9192 1.6386 -1.8680 H 1 UNK 0.0621 29 H13 -1.1377 -0.4488 1.7739 H 1 UNK 0.0621 30 H14 -3.2428 0.7557 1.8889 H 1 UNK 0.0239 31 H15 -4.4846 1.2620 0.7688 H 1 UNK 0.0239 32 H16 -3.0832 2.2713 1.0343 H 1 UNK 0.0239 @BOND 1 1 15 ar 2 2 15 ar 3 3 4 1 4 3 8 1 5 3 9 1 6 4 5 1 7 5 10 ar 8 5 11 ar 9 6 7 1 10 6 12 ar 11 6 13 ar 12 7 14 1 13 7 15 1 14 10 12 ar 15 11 13 ar 16 3 16 1 17 4 17 1 18 4 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 14 32 1 @MOLECULE FDBD01744 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.1742 -2.4668 -0.3112 O.co2 1 UNK -0.5492 2 O1 -1.6488 1.8068 -1.8087 O.2 1 UNK -0.2867 3 O2 2.0490 -2.1875 0.4243 O.co2 1 UNK -0.5492 4 C 3.3360 -0.2051 -0.1915 C.3 1 UNK 0.0208 5 C1 2.1594 0.6222 0.2029 C.ar 1 UNK -0.0384 6 C2 0.9489 0.4827 -0.4762 C.ar 1 UNK -0.0471 7 C3 -0.1350 1.2593 -0.0986 C.ar 1 UNK 0.0225 8 C4 2.2700 1.5367 1.2505 C.ar 1 UNK -0.0579 9 C5 3.8073 0.0376 -1.6399 C.3 1 UNK -0.0532 10 C6 -0.0402 2.1717 0.9403 C.ar 1 UNK -0.0509 11 C7 1.1701 2.3112 1.6192 C.ar 1 UNK -0.0608 12 C8 -1.4131 1.1128 -0.8153 C.2 1 UNK 0.1931 13 C9 3.0950 -1.7053 0.0099 C.2 1 UNK 0.0489 14 C10 -2.3738 0.1384 -0.3233 C.ar 1 UNK 0.0223 15 C11 -2.0747 -0.6286 0.8027 C.ar 1 UNK -0.0509 16 C12 -3.5947 -0.0290 -0.9769 C.ar 1 UNK -0.0509 17 C13 -2.9962 -1.5631 1.2750 C.ar 1 UNK -0.0611 18 C14 -4.5163 -0.9635 -0.5045 C.ar 1 UNK -0.0611 19 C15 -4.2169 -1.7306 0.6214 C.ar 1 UNK -0.0617 20 H 4.1138 0.1188 0.4681 H 1 UNK 0.0406 21 H1 0.8614 -0.1921 -1.2521 H 1 UNK 0.0628 22 H2 3.1656 1.6402 1.7527 H 1 UNK 0.0620 23 H3 3.0450 -0.2789 -2.3208 H 1 UNK 0.0239 24 H4 4.7021 -0.5201 -1.8220 H 1 UNK 0.0239 25 H5 4.0017 1.0802 -1.7817 H 1 UNK 0.0239 26 H6 -0.8571 2.7423 1.2089 H 1 UNK 0.0625 27 H7 1.2519 2.9875 2.3944 H 1 UNK 0.0618 28 H8 -1.1715 -0.5046 1.2864 H 1 UNK 0.0625 29 H9 -3.8161 0.5385 -1.8099 H 1 UNK 0.0625 30 H10 -2.7748 -2.1306 2.1080 H 1 UNK 0.0618 31 H11 -5.4196 -1.0873 -0.9880 H 1 UNK 0.0618 32 H12 -4.8986 -2.4221 0.9708 H 1 UNK 0.0618 @BOND 1 1 13 ar 2 2 12 2 3 3 13 ar 4 4 5 1 5 4 9 1 6 4 13 1 7 5 6 ar 8 5 8 ar 9 6 7 ar 10 7 10 ar 11 7 12 1 12 8 11 ar 13 10 11 ar 14 12 14 1 15 14 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 19 ar 20 18 19 ar 21 4 20 1 22 6 21 1 23 8 22 1 24 9 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 19 32 1 @MOLECULE FDBD01745 36 39 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.8234 1.7013 0.3968 S.O2 1 UNK 0.0757 2 O 0.0925 -1.7016 0.2086 O.2 1 UNK -0.1074 3 O1 2.6251 1.8255 1.8276 O.2 1 UNK -0.1498 4 O2 3.7525 2.5608 -0.3126 O.2 1 UNK -0.1498 5 O3 -1.4970 1.9756 0.3028 O.3 1 UNK -0.7744 6 O4 -1.9158 -2.6713 0.0973 O.2 1 UNK -0.1223 7 N 1.3041 1.7451 -0.4097 N.pl3 1 UNK -0.1932 8 N1 -1.8247 -0.3216 0.0352 N.ar 1 UNK 0.0010 9 N2 -4.0199 -1.1378 0.5635 N.ar 1 UNK -0.1949 10 C 0.4112 0.6540 -0.1104 C.ar 1 UNK 0.2073 11 C1 3.3297 0.0489 0.0912 C.ar 1 UNK 0.1249 12 C2 2.3468 -0.9201 -0.1138 C.ar 1 UNK 0.1080 13 C3 0.9138 -0.5826 -0.0067 C.ar 1 UNK 0.4030 14 C4 -1.0501 0.8547 0.0623 C.ar 1 UNK 0.1583 15 C5 0.7879 3.0909 -0.7519 C.3 1 UNK 0.0240 16 C6 4.6932 -0.2406 0.0182 C.ar 1 UNK -0.0342 17 C7 2.7774 -2.2273 -0.3890 C.ar 1 UNK -0.0436 18 C8 -1.2755 -1.6203 0.1207 C.ar 1 UNK 0.8430 19 C9 5.0961 -1.5432 -0.2577 C.ar 1 UNK -0.0599 20 C10 4.1400 -2.5356 -0.4619 C.ar 1 UNK -0.0608 21 C11 -3.2655 -0.1760 -0.0056 C.ar 1 UNK 0.3131 22 C12 -3.7688 0.9494 -0.6304 C.ar 1 UNK 0.0309 23 C13 -5.1505 1.0988 -0.6748 C.ar 1 UNK -0.0524 24 C14 -5.3584 -0.9583 0.5009 C.ar 1 UNK 0.0341 25 C15 -5.9677 0.1313 -0.1006 C.ar 1 UNK -0.0432 26 H 1.6091 3.7512 -0.9377 H 1 UNK 0.0446 27 H1 0.2050 3.4671 0.0627 H 1 UNK 0.0446 28 H2 0.1768 3.0264 -1.6279 H 1 UNK 0.0446 29 H3 5.3937 0.5025 0.1671 H 1 UNK 0.0637 30 H4 2.0788 -2.9718 -0.5397 H 1 UNK 0.0627 31 H5 6.1006 -1.7737 -0.3110 H 1 UNK 0.0618 32 H6 4.4381 -3.5019 -0.6677 H 1 UNK 0.0618 33 H7 -3.1414 1.6538 -1.0491 H 1 UNK 0.0701 34 H8 -5.5679 1.9245 -1.1321 H 1 UNK 0.0621 35 H9 -5.9637 -1.6771 0.9274 H 1 UNK 0.0832 36 H10 -6.9955 0.2219 -0.1217 H 1 UNK 0.0633 @BOND 1 1 3 2 2 1 4 2 3 1 7 1 4 1 11 1 5 2 13 ar 6 2 18 ar 7 5 14 0 8 6 18 2 9 7 10 1 10 7 15 1 11 8 14 ar 12 8 18 ar 13 8 21 1 14 9 21 ar 15 9 24 ar 16 10 13 ar 17 10 14 ar 18 11 12 ar 19 11 16 ar 20 12 13 1 21 12 17 ar 22 16 19 ar 23 17 20 ar 24 19 20 ar 25 21 22 ar 26 22 23 ar 27 23 25 ar 28 24 25 ar 29 15 26 1 30 15 27 1 31 15 28 1 32 16 29 1 33 17 30 1 34 19 31 1 35 20 32 1 36 22 33 1 37 23 34 1 38 24 35 1 39 25 36 1 @MOLECULE FDBD01746 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 5.0545 -0.9425 0.8024 Cl 1 UNK -0.0832 2 O -3.6589 -2.3074 -0.1400 O.co2 1 UNK -0.5446 3 O1 -1.5999 -2.2702 -1.1022 O.co2 1 UNK -0.5446 4 N -0.0400 -0.3479 0.1604 N.pl3 1 UNK -0.3137 5 C 1.2729 0.0722 -0.1207 C.ar 1 UNK 0.0357 6 C1 2.3758 -0.5862 0.4307 C.ar 1 UNK -0.0110 7 C2 -1.2691 0.3446 0.2369 C.ar 1 UNK 0.0403 8 C3 -2.4701 -0.2913 -0.0773 C.ar 1 UNK 0.0184 9 C4 1.4744 1.1668 -0.9662 C.ar 1 UNK -0.0402 10 C5 3.6693 -0.1536 0.1391 C.ar 1 UNK 0.0456 11 C6 -1.2708 1.6817 0.6339 C.ar 1 UNK -0.0399 12 C7 2.1518 -1.7582 1.3363 C.3 1 UNK -0.0366 13 C8 2.7679 1.5996 -1.2578 C.ar 1 UNK -0.0586 14 C9 3.8654 0.9393 -0.7051 C.ar 1 UNK -0.0430 15 C10 -3.6730 0.4101 0.0055 C.ar 1 UNK -0.0511 16 C11 -2.4737 2.3831 0.7169 C.ar 1 UNK -0.0600 17 C12 -3.6747 1.7473 0.4027 C.ar 1 UNK -0.0610 18 C13 -2.5018 -1.6873 -0.4955 C.2 1 UNK 0.0734 19 H -0.1174 -1.3130 0.3386 H 1 UNK 0.1522 20 H1 0.6636 1.6563 -1.3760 H 1 UNK 0.0636 21 H2 -0.3821 2.1521 0.8662 H 1 UNK 0.0636 22 H3 1.1014 -1.9353 1.4373 H 1 UNK 0.0279 23 H4 2.5727 -1.5514 2.2980 H 1 UNK 0.0279 24 H5 2.6213 -2.6251 0.9204 H 1 UNK 0.0279 25 H6 2.9130 2.4082 -1.8824 H 1 UNK 0.0619 26 H7 4.8225 1.2594 -0.9208 H 1 UNK 0.0632 27 H8 -4.5617 -0.0602 -0.2271 H 1 UNK 0.0625 28 H9 -2.4750 3.3724 1.0108 H 1 UNK 0.0618 29 H10 -4.5647 2.2662 0.4641 H 1 UNK 0.0618 @BOND 1 1 10 1 2 2 18 ar 3 3 18 ar 4 4 5 1 5 4 7 1 6 5 6 ar 7 5 9 ar 8 6 10 ar 9 6 12 1 10 7 8 ar 11 7 11 ar 12 8 15 ar 13 8 18 1 14 9 13 ar 15 10 14 ar 16 11 16 ar 17 13 14 ar 18 15 17 ar 19 16 17 ar 20 4 19 1 21 9 20 1 22 11 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @MOLECULE FDBD01747 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -5.0241 -0.9700 -0.7952 Cl 1 UNK -0.0832 2 O 3.6272 -2.3156 0.1529 O.co2 1 UNK -0.5445 3 O1 1.5639 -2.2554 1.1049 O.co2 1 UNK -0.5445 4 N 0.0655 -0.3223 -0.1637 N.pl3 1 UNK -0.2987 5 N1 1.2474 1.6763 -0.6410 N.ar 1 UNK -0.2395 6 C -1.2565 0.0884 0.1176 C.ar 1 UNK 0.0367 7 C1 -2.3484 -0.5857 -0.4296 C.ar 1 UNK -0.0110 8 C2 1.2825 0.3787 -0.2464 C.ar 1 UNK 0.1318 9 C3 -1.4622 1.1839 0.9564 C.ar 1 UNK -0.0402 10 C4 -3.6458 -0.1643 -0.1379 C.ar 1 UNK 0.0456 11 C5 2.4589 -0.2878 0.0795 C.ar 1 UNK 0.0373 12 C6 -2.1145 -1.7605 -1.3288 C.3 1 UNK -0.0366 13 C7 -2.7593 1.6053 1.2480 C.ar 1 UNK -0.0586 14 C8 -3.8511 0.9312 0.7010 C.ar 1 UNK -0.0430 15 C9 3.6575 0.4121 -0.0035 C.ar 1 UNK -0.0482 16 C10 3.6524 1.7434 -0.4050 C.ar 1 UNK -0.0429 17 C11 2.4320 2.3242 -0.7099 C.ar 1 UNK 0.0297 18 C12 2.4746 -1.6818 0.5008 C.2 1 UNK 0.0750 19 H 0.1522 -1.2878 -0.3355 H 1 UNK 0.1536 20 H1 -0.6544 1.6826 1.3612 H 1 UNK 0.0636 21 H2 -1.0626 -1.9277 -1.4309 H 1 UNK 0.0279 22 H3 -2.5393 -1.5634 -2.2909 H 1 UNK 0.0279 23 H4 -2.5745 -2.6296 -0.9070 H 1 UNK 0.0279 24 H5 -2.9113 2.4158 1.8685 H 1 UNK 0.0619 25 H6 -4.8109 1.2429 0.9169 H 1 UNK 0.0632 26 H7 4.5473 -0.0546 0.2319 H 1 UNK 0.0626 27 H8 4.5301 2.2819 -0.4737 H 1 UNK 0.0633 28 H9 2.4269 3.3122 -1.0080 H 1 UNK 0.0830 @BOND 1 1 10 1 2 2 18 ar 3 3 18 ar 4 4 6 1 5 4 8 1 6 5 8 ar 7 5 17 ar 8 6 7 ar 9 6 9 ar 10 7 10 ar 11 7 12 1 12 8 11 ar 13 9 13 ar 14 10 14 ar 15 11 15 ar 16 11 18 1 17 13 14 ar 18 15 16 ar 19 16 17 ar 20 4 19 1 21 9 20 1 22 12 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 17 28 1 @MOLECULE FDBD01748 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5215 0.9216 -0.8709 O.3 1 UNK -0.4652 2 O1 -0.5541 0.7457 2.5882 O.2 1 UNK -0.2703 3 O2 -5.7044 1.3641 -0.5522 O.3 1 UNK -0.5068 4 O3 0.9975 -5.2662 -0.3519 O.3 1 UNK -0.5068 5 N 1.4809 1.3263 1.7371 N.am 1 UNK -0.2787 6 C -0.1705 0.2759 0.2141 C.3 1 UNK 0.2357 7 C1 -1.6744 0.5718 0.0061 C.ar 1 UNK 0.0095 8 C2 0.1471 -1.2295 0.0604 C.ar 1 UNK 0.0095 9 C3 0.2064 0.8200 1.6214 C.2 1 UNK 0.2705 10 C4 1.8156 1.2865 -0.6437 C.ar 1 UNK 0.1441 11 C5 2.3155 1.4995 0.6338 C.ar 1 UNK 0.0758 12 C6 -2.6211 -0.3939 0.3350 C.ar 1 UNK -0.0505 13 C7 -0.1246 -1.8751 -1.1428 C.ar 1 UNK -0.0505 14 C8 -2.0722 1.8022 -0.5091 C.ar 1 UNK -0.0505 15 C9 0.7030 -1.9323 1.1262 C.ar 1 UNK -0.0505 16 C10 2.6259 1.5092 -1.7567 C.ar 1 UNK -0.0180 17 C11 3.6313 1.9294 0.8139 C.ar 1 UNK -0.0369 18 C12 -3.9773 -0.1272 0.1471 C.ar 1 UNK -0.0198 19 C13 0.1615 -3.2332 -1.2814 C.ar 1 UNK -0.0198 20 C14 -3.4284 2.0692 -0.6970 C.ar 1 UNK -0.0198 21 C15 0.9894 -3.2905 0.9876 C.ar 1 UNK -0.0198 22 C16 -4.3810 1.1044 -0.3688 C.ar 1 UNK 0.1169 23 C17 0.7186 -3.9410 -0.2163 C.ar 1 UNK 0.1169 24 C18 3.9455 1.9269 -1.5823 C.ar 1 UNK -0.0582 25 C19 4.4480 2.1363 -0.2979 C.ar 1 UNK -0.0598 26 H -6.3440 0.7158 -0.3317 H 1 UNK 0.2921 27 H1 0.8155 -5.7029 -1.1607 H 1 UNK 0.2921 28 H2 1.8147 1.5747 2.6294 H 1 UNK 0.1551 29 H3 -2.3207 -1.3044 0.7167 H 1 UNK 0.0623 30 H4 -0.5366 -1.3502 -1.9301 H 1 UNK 0.0623 31 H5 -1.3660 2.5147 -0.7513 H 1 UNK 0.0623 32 H6 0.9026 -1.4497 2.0163 H 1 UNK 0.0623 33 H7 2.2502 1.3653 -2.7071 H 1 UNK 0.0655 34 H8 3.9979 2.0933 1.7646 H 1 UNK 0.0637 35 H9 -4.6820 -0.8410 0.3897 H 1 UNK 0.0654 36 H10 -0.0390 -3.7144 -2.1720 H 1 UNK 0.0654 37 H11 -3.7270 2.9803 -1.0787 H 1 UNK 0.0654 38 H12 1.4016 -3.8140 1.7757 H 1 UNK 0.0654 39 H13 4.5504 2.0811 -2.4041 H 1 UNK 0.0619 40 H14 5.4246 2.4445 -0.1702 H 1 UNK 0.0618 @BOND 1 1 6 1 2 1 10 1 3 2 9 2 4 3 22 1 5 4 23 1 6 5 9 am 7 5 11 1 8 6 7 1 9 6 8 1 10 6 9 1 11 7 12 ar 12 7 14 ar 13 8 13 ar 14 8 15 ar 15 10 11 ar 16 10 16 ar 17 11 17 ar 18 12 18 ar 19 13 19 ar 20 14 20 ar 21 15 21 ar 22 16 24 ar 23 17 25 ar 24 18 22 ar 25 19 23 ar 26 20 22 ar 27 21 23 ar 28 24 25 ar 29 3 26 1 30 4 27 1 31 5 28 1 32 12 29 1 33 13 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 24 39 1 43 25 40 1 @MOLECULE FDBD01749 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8870 -0.2995 0.5015 O.2 1 UNK -0.3528 2 O1 -0.6607 2.0834 -0.7765 O.2 1 UNK -0.2701 3 O2 4.3528 -0.0870 -1.1440 O.2 1 UNK -0.3696 4 O3 4.2412 -2.0355 -0.0656 O.2 1 UNK -0.0935 5 N 0.2627 0.7895 0.9117 N.am 1 UNK -0.3080 6 N1 -4.2741 -0.0128 -0.4904 N.ar 1 UNK -0.2625 7 N2 3.9159 -0.8691 -0.2988 N.4 1 UNK 0.1709 8 C 1.4769 1.5580 1.0667 C.3 1 UNK 0.0488 9 C1 2.5807 1.0459 0.1594 C.3 1 UNK 0.1375 10 C2 -0.7421 1.1047 -0.0117 C.2 1 UNK 0.2456 11 C3 -1.9152 0.2484 -0.0299 C.ar 1 UNK 0.0547 12 C4 -1.8392 -1.0802 0.3732 C.ar 1 UNK -0.0467 13 C5 -3.1450 0.7296 -0.4492 C.ar 1 UNK 0.0397 14 C6 -2.9793 -1.8758 0.3449 C.ar 1 UNK -0.0429 15 C7 -4.1616 -1.2996 -0.0912 C.ar 1 UNK 0.0276 16 H 4.0036 0.7804 -1.2046 H 1 UNK 0.3323 17 H1 0.1348 0.0009 1.4870 H 1 UNK 0.1491 18 H2 1.8035 1.4904 2.0834 H 1 UNK 0.0496 19 H3 1.2676 2.5728 0.7998 H 1 UNK 0.0496 20 H4 2.2551 1.0900 -0.8589 H 1 UNK 0.0741 21 H5 3.4534 1.6530 0.2805 H 1 UNK 0.0741 22 H6 -0.9403 -1.4742 0.6921 H 1 UNK 0.0626 23 H7 -3.2026 1.7156 -0.7485 H 1 UNK 0.0837 24 H8 -2.9459 -2.8643 0.6394 H 1 UNK 0.0633 25 H9 -5.0085 -1.8890 -0.1126 H 1 UNK 0.0829 @BOND 1 1 7 1 2 1 9 1 3 2 10 2 4 3 7 1 5 4 7 2 6 5 8 1 7 5 10 am 8 6 13 ar 9 6 15 ar 10 8 9 1 11 10 11 1 12 11 12 ar 13 11 13 ar 14 12 14 ar 15 14 15 ar 16 3 16 1 17 5 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 15 25 1 @MOLECULE FDBD01750 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.0615 1.7416 0.4223 C.3 1 UNK 0.0000 2 C1 -1.6669 1.4738 -0.0635 C.2 1 UNK 0.0000 3 N -0.9127 0.6495 0.6901 N.am 1 UNK 0.0000 4 C2 0.4454 0.3561 0.2692 C.3 1 UNK 0.0000 5 C3 1.3232 1.5597 0.4663 C.2 1 UNK 0.0000 6 O 2.0176 1.9460 -0.5109 O.co2 1 UNK -0.5000 7 O1 1.3159 2.1265 1.5919 O.co2 1 UNK -0.5000 8 O2 -1.2775 1.9992 -1.0941 O.2 1 UNK 0.0000 9 C4 0.9941 -0.8368 1.0740 C.3 1 UNK 0.0000 10 C5 2.2822 -1.3334 0.4271 C.ar 1 UNK 0.0000 11 C6 3.5562 -0.7847 0.5600 C.ar 1 UNK 0.0000 12 N1 4.3341 -1.5735 -0.2069 N.ar 1 UNK 0.0000 13 C7 3.6304 -2.5638 -0.7923 C.ar 1 UNK 0.0000 14 N2 2.3581 -2.4007 -0.3851 N.ar 1 UNK 0.0000 15 C8 -3.8706 0.4311 0.4271 C.3 1 UNK 0.0000 16 N3 -5.2299 0.6973 0.9188 N.4 1 UNK 1.0000 17 Zn 1.7011 -0.2985 -2.6182 Zn 1 UNK 0.0000 18 H -3.5343 2.4491 -0.2264 H 1 UNK 0.0000 19 H1 -3.0207 2.1363 1.4160 H 1 UNK 0.0000 20 H2 -1.2773 0.2522 1.5138 H 1 UNK 0.0000 21 H3 0.4399 0.1043 -0.7707 H 1 UNK 0.0000 22 H4 0.2710 -1.6255 1.0814 H 1 UNK 0.0000 23 H5 1.1942 -0.5286 2.0789 H 1 UNK 0.0000 24 H6 3.8388 0.0366 1.1174 H 1 UNK 0.0000 25 H7 5.3025 -1.4423 -0.3259 H 1 UNK 0.0000 26 H8 3.9929 -3.2960 -1.4228 H 1 UNK 0.0000 27 H9 -3.3927 -0.2809 1.0671 H 1 UNK 0.0000 28 H10 -3.9210 0.0390 -0.5672 H 1 UNK 0.0000 29 H11 -5.1815 1.0710 1.8666 H 1 UNK 0.0000 30 H12 -5.7661 -0.1704 0.9224 H 1 UNK 0.0000 31 H13 -5.6854 1.3759 0.3086 H 1 UNK 0.0000 @BOND 1 1 2 1 2 1 15 1 3 2 3 am 4 2 8 2 5 3 4 1 6 4 5 1 7 4 9 1 8 5 6 ar 9 5 7 ar 10 9 10 1 11 10 11 ar 12 10 14 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 15 16 1 17 1 18 1 18 1 19 1 19 3 20 1 20 4 21 1 21 9 22 1 22 9 23 1 23 11 24 1 24 12 25 1 25 13 26 1 26 15 27 1 27 15 28 1 28 16 29 1 29 16 30 1 30 16 31 1 @MOLECULE FDBD01751 58 61 0 0 0 SMALL GASTEIGER @ATOM 1 F 4.9164 4.2591 -0.4364 F 1 UNK -0.2055 2 N -2.5109 -0.0306 0.0517 N.pl3 1 UNK -0.3050 3 N1 -5.3029 0.5366 -0.1530 N.4 1 UNK 0.2373 4 N2 -0.8853 -1.6678 0.5730 N.ar 1 UNK -0.2366 5 C -3.1120 1.0109 0.8905 C.3 1 UNK 0.0538 6 C1 -3.4355 -1.0554 -0.4490 C.3 1 UNK 0.0538 7 C2 -4.3544 1.5953 0.2136 C.3 1 UNK -0.0157 8 C3 -4.6664 -0.4040 -1.0834 C.3 1 UNK -0.0157 9 C4 1.4615 -1.0655 0.6254 C.ar 1 UNK -0.0182 10 C5 2.9144 -1.4132 0.8210 C.3 1 UNK -0.0254 11 C6 0.4212 -1.9924 0.7616 C.ar 1 UNK 0.0471 12 C7 -1.1724 -0.3904 0.2446 C.ar 1 UNK 0.1225 13 C8 3.5836 -2.0466 -0.4004 C.3 1 UNK -0.0490 14 C9 0.6841 -3.4411 1.0691 C.3 1 UNK -0.0101 15 C10 3.2699 -3.5293 -0.6374 C.3 1 UNK -0.0528 16 C11 0.8435 -4.2901 -0.1909 C.3 1 UNK -0.0476 17 C12 1.8779 -3.8017 -1.2101 C.3 1 UNK -0.0527 18 C13 1.1104 0.2453 0.2747 C.ar 1 UNK -0.0098 19 C14 -6.5082 1.1115 -0.7494 C.3 1 UNK -0.0347 20 C15 -0.2200 0.5952 0.0827 C.ar 1 UNK -0.0137 21 C16 2.1030 1.2904 0.0894 C.ar 1 UNK -0.0173 22 C17 -7.2232 2.0260 0.2307 C.3 1 UNK -0.0245 23 C18 2.4841 2.0816 1.1694 C.ar 1 UNK -0.0513 24 C19 2.6659 1.4954 -1.1673 C.ar 1 UNK -0.0513 25 C20 3.4355 3.0861 0.9914 C.ar 1 UNK -0.0259 26 C21 3.6174 2.4998 -1.3453 C.ar 1 UNK -0.0259 27 C22 4.0023 3.2951 -0.2659 C.ar 1 UNK 0.1234 28 H -5.5752 0.0320 0.6906 H 1 UNK 0.2034 29 H1 -2.3974 1.7914 1.0486 H 1 UNK 0.0517 30 H2 -3.3994 0.5782 1.8259 H 1 UNK 0.0517 31 H3 -3.7462 -1.6769 0.3647 H 1 UNK 0.0517 32 H4 -2.9336 -1.6413 -1.1905 H 1 UNK 0.0517 33 H5 -4.8326 2.2751 0.8875 H 1 UNK 0.0830 34 H6 -4.0493 2.1023 -0.6779 H 1 UNK 0.0830 35 H7 -4.3676 0.1240 -1.9648 H 1 UNK 0.0830 36 H8 -5.3708 -1.1718 -1.3267 H 1 UNK 0.0830 37 H9 2.9866 -2.1019 1.6367 H 1 UNK 0.0314 38 H10 3.4263 -0.4919 1.0057 H 1 UNK 0.0314 39 H11 4.6426 -1.9496 -0.2821 H 1 UNK 0.0268 40 H12 3.1920 -1.5266 -1.2496 H 1 UNK 0.0268 41 H13 -0.1362 -3.8247 1.6392 H 1 UNK 0.0328 42 H14 1.6032 -3.4948 1.6142 H 1 UNK 0.0328 43 H15 3.3519 -4.0416 0.2984 H 1 UNK 0.0265 44 H16 3.9714 -3.8748 -1.3677 H 1 UNK 0.0265 45 H17 -0.1064 -4.3267 -0.6820 H 1 UNK 0.0269 46 H18 1.2018 -5.2398 0.1476 H 1 UNK 0.0269 47 H19 1.9721 -4.5479 -1.9712 H 1 UNK 0.0265 48 H20 1.5166 -2.8640 -1.5775 H 1 UNK 0.0265 49 H21 -7.1690 0.3194 -1.0335 H 1 UNK 0.0812 50 H22 -6.2216 1.6882 -1.6039 H 1 UNK 0.0812 51 H23 -0.4871 1.5589 -0.1722 H 1 UNK 0.0658 52 H24 -7.5174 1.4646 1.0928 H 1 UNK 0.0281 53 H25 -8.0910 2.4417 -0.2374 H 1 UNK 0.0281 54 H26 -6.5649 2.8158 0.5270 H 1 UNK 0.0281 55 H27 2.0640 1.9255 2.0990 H 1 UNK 0.0624 56 H28 2.3801 0.9061 -1.9648 H 1 UNK 0.0624 57 H29 3.7200 3.6746 1.7899 H 1 UNK 0.0646 58 H30 4.0366 2.6545 -2.2756 H 1 UNK 0.0646 @BOND 1 1 27 1 2 2 5 1 3 2 6 1 4 2 12 1 5 3 7 1 6 3 8 1 7 3 19 1 8 4 11 ar 9 4 12 ar 10 5 7 1 11 6 8 1 12 9 10 1 13 9 11 ar 14 9 18 ar 15 10 13 1 16 11 14 1 17 12 20 ar 18 13 15 1 19 14 16 1 20 15 17 1 21 16 17 1 22 18 20 ar 23 18 21 1 24 19 22 1 25 21 23 ar 26 21 24 ar 27 23 25 ar 28 24 26 ar 29 25 27 ar 30 26 27 ar 31 3 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 10 37 1 41 10 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 19 49 1 53 19 50 1 54 20 51 1 55 22 52 1 56 22 53 1 57 22 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 26 58 1 @MOLECULE FDBD01752 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 F -5.7477 -2.1733 -0.3732 F 1 UNK -0.2055 2 O -1.6486 2.3431 1.0942 O.2 1 UNK -0.2921 3 N 2.7356 0.6148 -0.5515 N.4 1 UNK 0.2353 4 C 4.8499 -1.1634 0.4296 C.3 1 UNK -0.0343 5 C1 3.6416 -0.7713 1.2867 C.3 1 UNK -0.0098 6 C2 4.4872 -1.0579 -1.0555 C.3 1 UNK -0.0098 7 C3 3.0865 0.5939 0.8748 C.3 1 UNK -0.0317 8 C4 3.9046 0.3170 -1.3897 C.3 1 UNK -0.0317 9 C5 2.1592 1.9083 -0.9178 C.3 1 UNK -0.0315 10 C6 5.3366 -2.5675 0.7772 C.3 1 UNK -0.0621 11 C7 0.8825 2.1647 -0.1145 C.3 1 UNK -0.0055 12 C8 -0.1831 1.0929 -0.3597 C.3 1 UNK 0.0153 13 C9 -1.4926 1.3650 0.3671 C.2 1 UNK 0.1634 14 C10 -2.6286 0.4202 0.1694 C.ar 1 UNK 0.0176 15 C11 -2.3504 -0.9023 -0.0939 C.ar 1 UNK -0.0486 16 C12 -3.9144 0.9051 0.2578 C.ar 1 UNK -0.0486 17 C13 -3.4135 -1.7861 -0.2789 C.ar 1 UNK -0.0258 18 C14 -4.9776 0.0212 0.0730 C.ar 1 UNK -0.0258 19 C15 -4.7271 -1.3245 -0.1953 C.ar 1 UNK 0.1234 20 H 2.0383 -0.1116 -0.7147 H 1 UNK 0.2033 21 H1 5.6526 -0.4868 0.6365 H 1 UNK 0.0302 22 H2 3.9411 -0.7304 2.3131 H 1 UNK 0.0319 23 H3 2.8750 -1.5041 1.1446 H 1 UNK 0.0319 24 H4 3.7635 -1.8098 -1.2917 H 1 UNK 0.0319 25 H5 5.3785 -1.1958 -1.6313 H 1 UNK 0.0319 26 H6 2.2110 0.8038 1.4530 H 1 UNK 0.0814 27 H7 3.8397 1.3334 1.0499 H 1 UNK 0.0814 28 H8 4.6530 1.0634 -1.2233 H 1 UNK 0.0814 29 H9 3.5961 0.3151 -2.4143 H 1 UNK 0.0814 30 H10 1.9257 1.9082 -1.9620 H 1 UNK 0.0814 31 H11 2.8682 2.6800 -0.7020 H 1 UNK 0.0814 32 H12 4.5568 -3.2738 0.5822 H 1 UNK 0.0232 33 H13 5.6024 -2.6066 1.8129 H 1 UNK 0.0232 34 H14 6.1918 -2.8065 0.1802 H 1 UNK 0.0232 35 H15 0.4840 3.1169 -0.3962 H 1 UNK 0.0321 36 H16 1.1386 2.1402 0.9241 H 1 UNK 0.0321 37 H17 0.2003 0.1511 -0.0267 H 1 UNK 0.0347 38 H18 -0.3974 1.0945 -1.4080 H 1 UNK 0.0347 39 H19 -1.3747 -1.2331 -0.1532 H 1 UNK 0.0625 40 H20 -4.0880 1.9027 0.4568 H 1 UNK 0.0625 41 H21 -3.2282 -2.7817 -0.4777 H 1 UNK 0.0646 42 H22 -5.9494 0.3629 0.1348 H 1 UNK 0.0646 @BOND 1 1 19 1 2 2 13 2 3 3 7 1 4 3 8 1 5 3 9 1 6 4 5 1 7 4 6 1 8 4 10 1 9 5 7 1 10 6 8 1 11 9 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 19 ar 20 18 19 ar 21 3 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 9 31 1 33 10 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 15 39 1 41 16 40 1 42 17 41 1 43 18 42 1 @MOLECULE FDBD01753 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -0.6207 -4.8160 1.2913 Cl 1 UNK -0.0835 2 S 1.4478 0.1645 -1.9852 S.3 1 UNK -0.0881 3 O -1.6208 0.3912 1.1070 O.2 1 UNK -0.4861 4 N -4.7654 1.2901 -0.5568 N.4 1 UNK 0.2333 5 C -0.2973 0.3129 0.7014 C.2 1 UNK 0.1296 6 C1 0.0798 -1.0165 0.1742 C.ar 1 UNK 0.0318 7 C2 -3.8828 0.8530 0.5145 C.3 1 UNK 0.0026 8 C3 -2.4409 0.8021 0.0349 C.3 1 UNK 0.1292 9 C4 1.9504 1.4438 0.4645 C.ar 1 UNK -0.0078 10 C5 0.8306 -1.2005 -1.0041 C.ar 1 UNK 0.0235 11 C6 0.5254 1.3699 0.8297 C.2 1 UNK -0.0111 12 C7 2.4694 0.9647 -0.7526 C.ar 1 UNK 0.0200 13 C8 -0.3630 -2.1569 0.8705 C.ar 1 UNK -0.0317 14 C9 1.1141 -2.4983 -1.4597 C.ar 1 UNK -0.0459 15 C10 2.8144 2.0921 1.3627 C.ar 1 UNK -0.0534 16 C11 3.8332 1.1268 -1.0404 C.ar 1 UNK -0.0474 17 C12 -4.3650 2.6092 -1.0525 C.3 1 UNK -0.0432 18 C13 -6.1572 1.3229 -0.1009 C.3 1 UNK -0.0432 19 C14 -0.0692 -3.4424 0.4133 C.ar 1 UNK 0.0417 20 C15 0.6676 -3.6128 -0.7524 C.ar 1 UNK -0.0423 21 C16 4.1703 2.2420 1.0704 C.ar 1 UNK -0.0611 22 C17 4.6793 1.7586 -0.1301 C.ar 1 UNK -0.0607 23 H -4.6897 0.6190 -1.3212 H 1 UNK 0.2029 24 H1 -4.1799 -0.1225 0.8386 H 1 UNK 0.0848 25 H2 -3.9521 1.5498 1.3236 H 1 UNK 0.0848 26 H3 -2.3545 0.1048 -0.7721 H 1 UNK 0.0751 27 H4 -2.1364 1.7693 -0.3066 H 1 UNK 0.0751 28 H5 0.1108 2.2262 1.2295 H 1 UNK 0.0660 29 H6 -0.9149 -2.0403 1.7347 H 1 UNK 0.0639 30 H7 1.6584 -2.6279 -2.3268 H 1 UNK 0.0629 31 H8 2.4411 2.4624 2.2507 H 1 UNK 0.0624 32 H9 4.2130 0.7754 -1.9333 H 1 UNK 0.0629 33 H10 -4.4392 3.3253 -0.2609 H 1 UNK 0.0777 34 H11 -5.0088 2.8985 -1.8567 H 1 UNK 0.0777 35 H12 -3.3545 2.5673 -1.4020 H 1 UNK 0.0777 36 H13 -6.2530 2.0235 0.7021 H 1 UNK 0.0777 37 H14 -6.4443 0.3497 0.2387 H 1 UNK 0.0777 38 H15 -6.7908 1.6195 -0.9105 H 1 UNK 0.0777 39 H16 0.8836 -4.5625 -1.0935 H 1 UNK 0.0632 40 H17 4.7951 2.7113 1.7445 H 1 UNK 0.0618 41 H18 5.6824 1.8674 -0.3469 H 1 UNK 0.0618 @BOND 1 1 19 1 2 2 10 1 3 2 12 1 4 3 5 1 5 3 8 1 6 4 7 1 7 4 17 1 8 4 18 1 9 5 6 1 10 5 11 2 11 6 10 ar 12 6 13 ar 13 7 8 1 14 9 11 1 15 9 12 ar 16 9 15 ar 17 10 14 ar 18 12 16 ar 19 13 19 ar 20 14 20 ar 21 15 21 ar 22 16 22 ar 23 19 20 ar 24 21 22 ar 25 4 23 1 26 7 24 1 27 7 25 1 28 8 26 1 29 8 27 1 30 11 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 18 38 1 41 20 39 1 42 21 40 1 43 22 41 1 @MOLECULE FDBD01754 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2510 1.9851 -0.3379 O.3 1 UNK -0.4524 2 O1 -1.3342 3.3915 -1.2699 O.2 1 UNK -0.2452 3 O2 -5.0383 -0.6231 -1.5234 O.3 1 UNK -0.4646 4 O3 -4.6902 -2.3219 0.0105 O.2 1 UNK -0.2452 5 O4 1.6977 -3.6332 0.8607 O.2 1 UNK -0.3961 6 O5 0.5349 -2.4403 2.2902 O.2 1 UNK -0.1300 7 N 3.3859 2.0453 -0.1857 N.4 1 UNK 0.2412 8 N1 -3.2732 1.2460 2.1410 N.pl3 1 UNK -0.3207 9 N2 0.8216 -2.7713 1.1143 N.4 1 UNK 0.0060 10 C 1.2885 2.6670 -1.0305 C.3 1 UNK 0.1475 11 C1 1.8487 3.7937 -0.1644 C.3 1 UNK 0.0297 12 C2 2.4571 1.7170 -1.2715 C.3 1 UNK 0.0066 13 C3 3.3384 3.5017 -0.0664 C.3 1 UNK -0.0278 14 C4 4.7317 1.5513 -0.4364 C.3 1 UNK -0.0058 15 C5 -2.5730 0.4513 -0.4869 C.3 1 UNK 0.0507 16 C6 -1.9487 1.6565 0.2233 C.2 1 UNK 0.0652 17 C7 -0.9976 2.4624 -0.5594 C.2 1 UNK 0.3380 18 C8 4.8687 0.0938 -0.0849 C.ar 1 UNK -0.0029 19 C9 -3.7262 -0.1767 0.3044 C.2 1 UNK 0.0651 20 C10 -2.2956 1.9805 1.4895 C.2 1 UNK 0.0157 21 C11 -1.5194 -0.5827 -0.7632 C.ar 1 UNK -0.0329 22 C12 -4.0139 0.2271 1.5628 C.2 1 UNK 0.0157 23 C13 5.2527 -0.2798 1.2030 C.ar 1 UNK -0.0535 24 C14 4.6120 -0.8831 -1.0469 C.ar 1 UNK -0.0535 25 C15 -1.7077 3.1083 2.2938 C.3 1 UNK -0.0260 26 C16 -0.8440 -1.1909 0.2950 C.ar 1 UNK -0.0275 27 C17 -1.2166 -0.9350 -2.0784 C.ar 1 UNK -0.0575 28 C18 -4.5348 -1.1860 -0.3985 C.2 1 UNK 0.3373 29 C19 -5.0956 -0.3470 2.4373 C.3 1 UNK -0.0260 30 C20 5.3798 -1.6300 1.5289 C.ar 1 UNK -0.0613 31 C21 4.7390 -2.2333 -0.7209 C.ar 1 UNK -0.0613 32 C22 0.1341 -2.1515 0.0377 C.ar 1 UNK 0.1219 33 C23 -0.2384 -1.8955 -2.3357 C.ar 1 UNK -0.0593 34 C24 5.1229 -2.6069 0.5670 C.ar 1 UNK -0.0617 35 C25 0.4369 -2.5038 -1.2775 C.ar 1 UNK -0.0316 36 C26 -5.8545 -1.4869 -2.3211 C.3 1 UNK 0.0820 37 H 2.1601 -4.0511 1.5603 H 1 UNK 0.3292 38 H1 3.1145 1.5913 0.6864 H 1 UNK 0.2038 39 H2 -3.4551 1.4638 3.0837 H 1 UNK 0.1516 40 H3 0.8770 3.0395 -1.9453 H 1 UNK 0.0790 41 H4 1.3976 3.7836 0.8058 H 1 UNK 0.0355 42 H5 1.6522 4.7598 -0.5803 H 1 UNK 0.0355 43 H6 2.1408 0.6966 -1.2104 H 1 UNK 0.0851 44 H7 2.8924 1.8256 -2.2429 H 1 UNK 0.0851 45 H8 3.8775 3.9723 -0.8619 H 1 UNK 0.0816 46 H9 3.7862 3.8701 0.8328 H 1 UNK 0.0816 47 H10 5.4231 2.1160 0.1536 H 1 UNK 0.0867 48 H11 4.9364 1.6614 -1.4808 H 1 UNK 0.0867 49 H12 -2.9853 0.8111 -1.4064 H 1 UNK 0.0451 50 H13 5.4428 0.4429 1.9148 H 1 UNK 0.0622 51 H14 4.3281 -0.6069 -1.9999 H 1 UNK 0.0622 52 H15 -2.1665 3.1342 3.2601 H 1 UNK 0.0290 53 H16 -1.8845 4.0356 1.7901 H 1 UNK 0.0290 54 H17 -0.6541 2.9570 2.4031 H 1 UNK 0.0290 55 H18 -1.0679 -0.9302 1.2681 H 1 UNK 0.0643 56 H19 -1.7163 -0.4850 -2.8612 H 1 UNK 0.0621 57 H20 -5.0994 0.1604 3.3794 H 1 UNK 0.0290 58 H21 -4.9117 -1.3893 2.5943 H 1 UNK 0.0290 59 H22 -6.0449 -0.2203 1.9601 H 1 UNK 0.0290 60 H23 5.6639 -1.9063 2.4818 H 1 UNK 0.0618 61 H24 4.5489 -2.9560 -1.4327 H 1 UNK 0.0618 62 H25 -0.0143 -2.1561 -3.3088 H 1 UNK 0.0618 63 H26 5.2168 -3.6059 0.8081 H 1 UNK 0.0618 64 H27 1.1606 -3.2145 -1.4677 H 1 UNK 0.0640 65 H28 -6.2026 -0.9545 -3.1815 H 1 UNK 0.0661 66 H29 -6.6922 -1.8191 -1.7442 H 1 UNK 0.0661 67 H30 -5.2789 -2.3329 -2.6339 H 1 UNK 0.0661 @BOND 1 1 10 1 2 1 17 1 3 2 17 2 4 3 28 1 5 3 36 1 6 4 28 2 7 5 9 1 8 6 9 2 9 7 12 1 10 7 13 1 11 7 14 1 12 8 20 1 13 8 22 1 14 9 32 1 15 10 11 1 16 10 12 1 17 11 13 1 18 14 18 1 19 15 16 1 20 15 19 1 21 15 21 1 22 16 17 1 23 16 20 2 24 18 23 ar 25 18 24 ar 26 19 22 2 27 19 28 1 28 20 25 1 29 21 26 ar 30 21 27 ar 31 22 29 1 32 23 30 ar 33 24 31 ar 34 26 32 ar 35 27 33 ar 36 30 34 ar 37 31 34 ar 38 32 35 ar 39 33 35 ar 40 5 37 1 41 7 38 1 42 8 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 14 47 1 51 14 48 1 52 15 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 31 61 1 65 33 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 36 67 1 @MOLECULE FDBD01755 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.1687 1.0011 0.0774 O.3 1 UNK -0.4536 2 O1 -3.8927 -0.4609 1.3356 O.3 1 UNK -0.4646 3 O2 1.3905 1.6700 2.1525 O.2 1 UNK -0.2452 4 O3 -3.5523 -1.5614 -0.6724 O.2 1 UNK -0.2452 5 O4 1.8549 -2.3826 2.0680 O.2 1 UNK -0.3961 6 O5 0.4847 -0.6755 2.2341 O.2 1 UNK -0.1300 7 O6 4.0919 0.2307 -1.6471 O.2 1 UNK -0.2941 8 N -1.7901 2.5961 -0.8567 N.pl3 1 UNK -0.3207 9 N1 1.0112 -1.5999 1.5706 N.4 1 UNK 0.0062 10 C -0.9381 0.1916 0.3762 C.3 1 UNK 0.0528 11 C1 -0.0695 1.4524 0.2983 C.2 1 UNK 0.0652 12 C2 -2.3652 0.4179 -0.1327 C.2 1 UNK 0.0652 13 C3 -0.2908 -0.9239 -0.3933 C.ar 1 UNK -0.0051 14 C4 -0.5151 2.5734 -0.3135 C.2 1 UNK 0.0157 15 C5 -2.7175 1.5735 -0.7398 C.2 1 UNK 0.0157 16 C6 0.6392 -1.7659 0.2080 C.ar 1 UNK 0.1257 17 C7 -0.6426 -1.0988 -1.7282 C.ar 1 UNK -0.0555 18 C8 1.2356 1.3963 0.9767 C.2 1 UNK 0.3379 19 C9 0.2686 3.8476 -0.4779 C.3 1 UNK -0.0260 20 C10 -3.3331 -0.6625 0.1184 C.2 1 UNK 0.3373 21 C11 -4.0727 1.8770 -1.3194 C.3 1 UNK -0.0260 22 C12 1.2235 -2.7932 -0.5329 C.ar 1 UNK -0.0313 23 C13 -0.0582 -2.1261 -2.4690 C.ar 1 UNK -0.0613 24 C14 0.8749 -2.9733 -1.8714 C.ar 1 UNK -0.0596 25 C15 3.5007 0.8972 0.5907 C.3 1 UNK 0.1502 26 C16 -4.8631 -1.4378 1.7268 C.3 1 UNK 0.0820 27 C17 4.4582 0.4504 -0.4935 C.2 1 UNK 0.1675 28 C18 5.8983 0.2866 -0.0853 C.3 1 UNK -0.0026 29 H 2.1112 -2.2873 2.9642 H 1 UNK 0.3292 30 H1 -2.0562 3.3976 -1.3627 H 1 UNK 0.1516 31 H2 -1.0144 -0.0711 1.4106 H 1 UNK 0.0452 32 H3 -1.3332 -0.4709 -2.1684 H 1 UNK 0.0621 33 H4 -0.3271 4.5681 -0.9984 H 1 UNK 0.0290 34 H5 1.1586 3.6492 -1.0378 H 1 UNK 0.0290 35 H6 0.5316 4.2314 0.4856 H 1 UNK 0.0290 36 H7 -4.0698 2.8625 -1.7362 H 1 UNK 0.0290 37 H8 -4.8119 1.8182 -0.5480 H 1 UNK 0.0290 38 H9 -4.3000 1.1661 -2.0861 H 1 UNK 0.0290 39 H10 1.9138 -3.4201 -0.0907 H 1 UNK 0.0640 40 H11 -0.3162 -2.2593 -3.4593 H 1 UNK 0.0618 41 H12 1.3073 -3.7333 -2.4195 H 1 UNK 0.0618 42 H13 3.5153 0.1839 1.3881 H 1 UNK 0.0778 43 H14 3.8082 1.8582 0.9469 H 1 UNK 0.0778 44 H15 -5.2448 -1.1931 2.6960 H 1 UNK 0.0661 45 H16 -4.4042 -2.4039 1.7577 H 1 UNK 0.0661 46 H17 -5.6656 -1.4466 1.0192 H 1 UNK 0.0661 47 H18 6.4745 -0.0301 -0.9295 H 1 UNK 0.0307 48 H19 5.9680 -0.4477 0.6898 H 1 UNK 0.0307 49 H20 6.2757 1.2212 0.2738 H 1 UNK 0.0307 @BOND 1 1 18 1 2 1 25 1 3 2 20 1 4 2 26 1 5 3 18 2 6 4 20 2 7 5 9 1 8 6 9 2 9 7 27 2 10 8 14 1 11 8 15 1 12 9 16 1 13 10 11 1 14 10 12 1 15 10 13 1 16 11 14 2 17 11 18 1 18 12 15 2 19 12 20 1 20 13 16 ar 21 13 17 ar 22 14 19 1 23 15 21 1 24 16 22 ar 25 17 23 ar 26 22 24 ar 27 23 24 ar 28 25 27 1 29 27 28 1 30 5 29 1 31 8 30 1 32 10 31 1 33 17 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 26 44 1 46 26 45 1 47 26 46 1 48 28 47 1 49 28 48 1 50 28 49 1 @MOLECULE FDBD01756 79 83 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1589 -0.4586 -2.1685 O.3 1 UNK -0.4470 2 O1 1.0455 1.4952 -3.0377 O.2 1 UNK -0.2450 3 O2 5.2443 1.7420 0.9054 O.3 1 UNK -0.4585 4 O3 4.5828 -0.0146 2.2606 O.2 1 UNK -0.2451 5 O4 -0.1712 -4.0527 2.4704 O.2 1 UNK -0.3961 6 O5 1.3982 -4.3170 0.9584 O.2 1 UNK -0.1300 7 N -2.4986 0.0714 -1.0196 N.4 1 UNK 0.2495 8 N1 4.4381 -1.2589 -2.0794 N.pl3 1 UNK -0.2085 9 N2 2.9405 -1.3023 -3.9241 N.pl3 1 UNK -0.2508 10 N3 0.6573 -3.5813 1.6543 N.4 1 UNK 0.0060 11 C -1.1683 -0.0800 -2.6416 C.3 1 UNK 0.1817 12 C1 -1.8445 1.0768 -1.8923 C.3 1 UNK 0.0123 13 C2 -2.3373 -0.9213 -2.1102 C.3 1 UNK 0.0123 14 C3 -3.9099 0.4031 -0.8645 C.3 1 UNK 0.0311 15 C4 -4.6822 -0.6805 -0.1267 C.ar 1 UNK 0.0048 16 C5 -4.1180 1.7738 -0.2374 C.ar 1 UNK 0.0048 17 C6 1.1357 0.4353 -2.4501 C.2 1 UNK 0.3442 18 C7 2.4076 -0.0851 -1.9131 C.2 1 UNK 0.1325 19 C8 2.7537 0.3459 -0.4828 C.3 1 UNK 0.0588 20 C9 -4.0233 -1.4490 0.8112 C.ar 1 UNK -0.0529 21 C10 -5.2468 2.4950 -0.5693 C.ar 1 UNK -0.0529 22 C11 -6.0190 -0.8626 -0.4175 C.ar 1 UNK -0.0529 23 C12 -3.1718 2.2551 0.6444 C.ar 1 UNK -0.0529 24 C13 4.1757 -0.0357 -0.0742 C.2 1 UNK 0.0885 25 C14 3.2293 -0.8755 -2.6516 C.2 1 UNK 0.2690 26 C15 1.7678 -0.2443 0.4845 C.ar 1 UNK -0.0326 27 C16 4.9343 -0.8289 -0.8612 C.2 1 UNK 0.1029 28 C17 -4.7315 -2.4423 1.4874 C.ar 1 UNK -0.0613 29 C18 -5.4377 3.7515 0.0054 C.ar 1 UNK -0.0613 30 C19 -6.7272 -1.8560 0.2588 C.ar 1 UNK -0.0613 31 C20 -3.3627 3.5117 1.2192 C.ar 1 UNK -0.0613 32 C21 -6.0835 -2.6459 1.2113 C.ar 1 UNK -0.0617 33 C22 -4.4957 4.2599 0.8997 C.ar 1 UNK -0.0617 34 C23 4.6813 0.5408 1.1818 C.2 1 UNK 0.3399 35 C24 1.6739 -1.6247 0.6142 C.ar 1 UNK -0.0275 36 C25 0.9609 0.5970 1.2410 C.ar 1 UNK -0.0575 37 C26 6.3230 -1.3089 -0.5364 C.3 1 UNK -0.0038 38 C27 0.7592 -2.1721 1.5138 C.ar 1 UNK 0.1219 39 C28 0.0462 0.0496 2.1405 C.ar 1 UNK -0.0593 40 C29 -0.0547 -1.3349 2.2769 C.ar 1 UNK -0.0316 41 C30 5.1770 2.7022 1.9648 C.3 1 UNK 0.0978 42 C31 5.8730 3.9814 1.5259 C.3 1 UNK -0.0280 43 C32 3.7201 2.9455 2.3283 C.3 1 UNK -0.0280 44 H -0.2503 -4.9805 2.5745 H 1 UNK 0.3292 45 H1 -2.1725 -0.1127 -0.0708 H 1 UNK 0.2046 46 H2 4.9915 -1.8947 -2.5880 H 1 UNK 0.2979 47 H3 3.5787 -1.8749 -4.4080 H 1 UNK 0.2882 48 H4 2.0952 -1.0358 -4.3527 H 1 UNK 0.2882 49 H5 -0.9068 -0.0317 -3.6780 H 1 UNK 0.0844 50 H6 -1.1677 1.7314 -1.3841 H 1 UNK 0.0853 51 H7 -2.4157 1.8174 -2.4121 H 1 UNK 0.0853 52 H8 -3.1729 -0.9889 -2.7751 H 1 UNK 0.0853 53 H9 -2.2215 -1.9641 -1.9002 H 1 UNK 0.0853 54 H10 -4.3148 0.4517 -1.8537 H 1 UNK 0.0958 55 H11 2.6976 1.4141 -0.4581 H 1 UNK 0.0454 56 H12 -3.0228 -1.2913 1.0091 H 1 UNK 0.0622 57 H13 -5.9385 2.1109 -1.2319 H 1 UNK 0.0622 58 H14 -6.4870 -0.2734 -1.1238 H 1 UNK 0.0622 59 H15 -2.3366 1.6945 0.8748 H 1 UNK 0.0622 60 H16 -4.2551 -3.0267 2.1921 H 1 UNK 0.0618 61 H17 -6.2760 4.3051 -0.2311 H 1 UNK 0.0618 62 H18 -7.7275 -2.0065 0.0544 H 1 UNK 0.0618 63 H19 -2.6657 3.8878 1.8808 H 1 UNK 0.0618 64 H20 -6.6075 -3.3808 1.7117 H 1 UNK 0.0618 65 H21 -4.6370 5.1895 1.3249 H 1 UNK 0.0618 66 H22 2.2775 -2.2413 0.0481 H 1 UNK 0.0643 67 H23 1.0380 1.6209 1.1378 H 1 UNK 0.0621 68 H24 6.6850 -1.9209 -1.3360 H 1 UNK 0.0311 69 H25 6.3005 -1.8803 0.3680 H 1 UNK 0.0311 70 H26 6.9710 -0.4669 -0.4102 H 1 UNK 0.0311 71 H27 -0.5560 0.6689 2.7052 H 1 UNK 0.0618 72 H28 -0.7315 -1.7398 2.9424 H 1 UNK 0.0640 73 H29 5.6776 2.3374 2.8373 H 1 UNK 0.0728 74 H30 5.3907 4.3683 0.6526 H 1 UNK 0.0265 75 H31 6.8984 3.7713 1.3036 H 1 UNK 0.0265 76 H32 5.8196 4.7045 2.3127 H 1 UNK 0.0265 77 H33 3.1950 3.3118 1.4710 H 1 UNK 0.0265 78 H34 3.6648 3.6677 3.1159 H 1 UNK 0.0265 79 H35 3.2757 2.0282 2.6537 H 1 UNK 0.0265 @BOND 1 1 11 1 2 1 17 1 3 2 17 2 4 3 34 1 5 3 41 1 6 4 34 2 7 5 10 1 8 6 10 2 9 7 12 1 10 7 13 1 11 7 14 1 12 8 25 1 13 8 27 1 14 9 25 1 15 10 38 1 16 11 12 1 17 11 13 1 18 14 15 1 19 14 16 1 20 15 20 ar 21 15 22 ar 22 16 21 ar 23 16 23 ar 24 17 18 1 25 18 19 1 26 18 25 2 27 19 24 1 28 19 26 1 29 20 28 ar 30 21 29 ar 31 22 30 ar 32 23 31 ar 33 24 27 2 34 24 34 1 35 26 35 ar 36 26 36 ar 37 27 37 1 38 28 32 ar 39 29 33 ar 40 30 32 ar 41 31 33 ar 42 35 38 ar 43 36 39 ar 44 38 40 ar 45 39 40 ar 46 41 42 1 47 41 43 1 48 5 44 1 49 7 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 11 49 1 54 12 50 1 55 12 51 1 56 13 52 1 57 13 53 1 58 14 54 1 59 19 55 1 60 20 56 1 61 21 57 1 62 22 58 1 63 23 59 1 64 28 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 35 66 1 71 36 67 1 72 37 68 1 73 37 69 1 74 37 70 1 75 39 71 1 76 40 72 1 77 41 73 1 78 42 74 1 79 42 75 1 80 42 76 1 81 43 77 1 82 43 78 1 83 43 79 1 @MOLECULE FDBD01757 70 73 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5289 -2.0859 0.4120 O.3 1 UNK -0.4526 2 O1 -0.5189 -0.7944 2.3333 O.2 1 UNK -0.2452 3 O2 3.8287 2.0849 2.2123 O.3 1 UNK -0.4646 4 O3 5.0387 1.8919 0.2482 O.2 1 UNK -0.2452 5 O4 1.2219 0.7664 -4.9842 O.2 1 UNK -0.3961 6 O5 2.3548 -0.8253 -3.9831 O.2 1 UNK -0.1300 7 N -4.1088 -1.3006 -0.1883 N.4 1 UNK 0.2411 8 N1 3.6368 -2.2079 0.9658 N.pl3 1 UNK -0.3207 9 N2 1.6621 0.2204 -3.9438 N.4 1 UNK 0.0060 10 C -1.9384 -2.2583 0.5142 C.3 1 UNK 0.1429 11 C1 -2.3299 -3.6173 -0.0597 C.3 1 UNK -0.0058 12 C2 -2.6521 -1.1181 -0.2179 C.3 1 UNK 0.0064 13 C3 -3.8459 -3.7612 -0.0992 C.3 1 UNK -0.0090 14 C4 -4.4975 -2.5739 -0.8113 C.3 1 UNK -0.0313 15 C5 -4.7790 -0.1812 -0.8494 C.3 1 UNK -0.0058 16 C6 2.0694 0.1537 0.9859 C.3 1 UNK 0.0507 17 C7 1.4790 -1.2513 1.1427 C.2 1 UNK 0.0652 18 C8 0.0302 -1.3335 1.3903 C.2 1 UNK 0.3380 19 C9 -4.8056 1.0485 0.0189 C.ar 1 UNK -0.0029 20 C10 3.6012 0.1587 0.9877 C.2 1 UNK 0.0651 21 C11 2.2651 -2.3508 1.1014 C.2 1 UNK 0.0157 22 C12 1.5556 0.7879 -0.2746 C.ar 1 UNK -0.0329 23 C13 4.3061 -0.9949 0.9526 C.2 1 UNK 0.0157 24 C14 -5.8733 1.2637 0.8904 C.ar 1 UNK -0.0535 25 C15 -3.7631 1.9726 -0.0482 C.ar 1 UNK -0.0535 26 C16 1.7819 -3.7728 1.1956 C.3 1 UNK -0.0260 27 C17 1.8457 0.2146 -1.5127 C.ar 1 UNK -0.0275 28 C18 0.7878 1.9503 -0.2071 C.ar 1 UNK -0.0575 29 C19 4.2548 1.4744 1.0803 C.2 1 UNK 0.3373 30 C20 5.8067 -1.0975 0.9004 C.3 1 UNK -0.0260 31 C21 -5.8982 2.4030 1.6948 C.ar 1 UNK -0.0613 32 C22 -3.7880 3.1119 0.7562 C.ar 1 UNK -0.0613 33 C23 1.3676 0.8037 -2.6832 C.ar 1 UNK 0.1219 34 C24 0.3098 2.5396 -1.3775 C.ar 1 UNK -0.0593 35 C25 -4.8555 3.3271 1.6278 C.ar 1 UNK -0.0617 36 C26 0.5997 1.9662 -2.6155 C.ar 1 UNK -0.0316 37 C27 4.3795 3.3854 2.4445 C.3 1 UNK 0.0820 38 H 1.4077 0.3935 -5.8235 H 1 UNK 0.3292 39 H1 -4.4024 -1.3261 0.7882 H 1 UNK 0.2038 40 H2 4.1744 -3.0273 0.8721 H 1 UNK 0.1516 41 H3 -2.2353 -2.2308 1.5418 H 1 UNK 0.0788 42 H4 -1.9183 -4.3909 0.5543 H 1 UNK 0.0305 43 H5 -1.9481 -3.6959 -1.0561 H 1 UNK 0.0305 44 H6 -2.4064 -0.1907 0.2560 H 1 UNK 0.0851 45 H7 -2.3306 -1.1158 -1.2385 H 1 UNK 0.0851 46 H8 -4.2175 -3.8136 0.9028 H 1 UNK 0.0318 47 H9 -4.0870 -4.6531 -0.6389 H 1 UNK 0.0318 48 H10 -4.1889 -2.5695 -1.8358 H 1 UNK 0.0814 49 H11 -5.5600 -2.6764 -0.7372 H 1 UNK 0.0814 50 H12 -5.7850 -0.4658 -1.0771 H 1 UNK 0.0867 51 H13 -4.2338 0.0530 -1.7398 H 1 UNK 0.0867 52 H14 1.7545 0.7217 1.8363 H 1 UNK 0.0451 53 H15 -6.6448 0.5800 0.9400 H 1 UNK 0.0622 54 H16 -2.9732 1.8134 -0.6930 H 1 UNK 0.0622 55 H17 2.6176 -4.4382 1.1352 H 1 UNK 0.0290 56 H18 1.1067 -3.9742 0.3903 H 1 UNK 0.0290 57 H19 1.2778 -3.9171 2.1283 H 1 UNK 0.0290 58 H20 2.4140 -0.6454 -1.5627 H 1 UNK 0.0643 59 H21 0.5733 2.3745 0.7089 H 1 UNK 0.0621 60 H22 6.0933 -2.1282 0.8808 H 1 UNK 0.0290 61 H23 6.2267 -0.6270 1.7648 H 1 UNK 0.0290 62 H24 6.1671 -0.6103 0.0186 H 1 UNK 0.0290 63 H25 -6.6881 2.5622 2.3395 H 1 UNK 0.0618 64 H26 -3.0166 3.7956 0.7065 H 1 UNK 0.0618 65 H27 -0.2583 3.3997 -1.3275 H 1 UNK 0.0618 66 H28 -4.8739 4.1699 2.2230 H 1 UNK 0.0618 67 H29 0.2460 2.4021 -3.4815 H 1 UNK 0.0640 68 H30 3.9847 3.7823 3.3564 H 1 UNK 0.0661 69 H31 4.1210 4.0324 1.6324 H 1 UNK 0.0661 70 H32 5.4445 3.3137 2.5183 H 1 UNK 0.0661 @BOND 1 1 10 1 2 1 18 1 3 2 18 2 4 3 29 1 5 3 37 1 6 4 29 2 7 5 9 1 8 6 9 2 9 7 12 1 10 7 14 1 11 7 15 1 12 8 21 1 13 8 23 1 14 9 33 1 15 10 11 1 16 10 12 1 17 11 13 1 18 13 14 1 19 15 19 1 20 16 17 1 21 16 20 1 22 16 22 1 23 17 18 1 24 17 21 2 25 19 24 ar 26 19 25 ar 27 20 23 2 28 20 29 1 29 21 26 1 30 22 27 ar 31 22 28 ar 32 23 30 1 33 24 31 ar 34 25 32 ar 35 27 33 ar 36 28 34 ar 37 31 35 ar 38 32 35 ar 39 33 36 ar 40 34 36 ar 41 5 38 1 42 7 39 1 43 8 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 14 48 1 52 14 49 1 53 15 50 1 54 15 51 1 55 16 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 28 59 1 63 30 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 32 64 1 68 34 65 1 69 35 66 1 70 36 67 1 71 37 68 1 72 37 69 1 73 37 70 1 @MOLECULE FDBD01758 65 67 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.4697 -1.7126 0.4288 O.3 1 UNK -0.4590 2 O1 -0.5278 2.7807 -0.7575 O.3 1 UNK -0.4571 3 O2 3.8098 -0.7546 2.5087 O.2 1 UNK -0.2452 4 O3 -0.0780 3.6472 1.3417 O.2 1 UNK -0.2452 5 O4 2.3110 -4.0217 -0.6595 O.3 1 UNK -0.3796 6 O5 -2.6025 -3.0874 -0.2628 O.2 1 UNK -0.3961 7 O6 -2.0909 -2.1332 1.6468 O.2 1 UNK -0.1300 8 N 3.8307 2.5358 -0.5249 N.pl3 1 UNK -0.3207 9 N1 -1.9065 -2.2940 0.4160 N.4 1 UNK 0.0060 10 C 1.7561 1.0093 0.6555 C.3 1 UNK 0.0507 11 C1 3.2212 0.5593 0.6260 C.2 1 UNK 0.0652 12 C2 1.5590 2.4348 0.1300 C.2 1 UNK 0.0652 13 C3 0.9106 0.0512 -0.1336 C.ar 1 UNK -0.0329 14 C4 4.1751 1.3168 0.0379 C.2 1 UNK 0.0157 15 C5 2.5738 3.1138 -0.4509 C.2 1 UNK 0.0157 16 C6 -0.0928 -0.6675 0.5054 C.ar 1 UNK -0.0275 17 C7 3.5386 -0.6974 1.3235 C.2 1 UNK 0.3376 18 C8 1.1394 -0.1056 -1.4955 C.ar 1 UNK -0.0575 19 C9 0.2308 3.0350 0.3360 C.2 1 UNK 0.3378 20 C10 5.6302 0.9512 -0.0791 C.3 1 UNK -0.0260 21 C11 2.4741 4.4934 -1.0437 C.3 1 UNK -0.0260 22 C12 -0.8787 -1.5563 -0.2282 C.ar 1 UNK 0.1219 23 C13 0.3536 -0.9943 -2.2290 C.ar 1 UNK -0.0593 24 C14 -0.6555 -1.7195 -1.5955 C.ar 1 UNK -0.0316 25 C15 3.7547 -3.0105 0.9605 C.3 1 UNK 0.1160 26 C16 -1.8586 3.3053 -0.7082 C.3 1 UNK 0.1113 27 C17 3.6391 -4.0366 -0.1502 C.3 1 UNK 0.0815 28 C18 -2.7573 2.2781 -0.0980 C.2 1 UNK -0.0465 29 C19 -3.7991 1.7327 -0.7449 C.2 1 UNK -0.0554 30 C20 -4.7014 0.7090 -0.1913 C.ar 1 UNK -0.0252 31 C21 2.1502 -4.9515 -1.7215 C.3 1 UNK 0.0366 32 C22 -4.7769 0.5412 1.1825 C.ar 1 UNK -0.0546 33 C23 -5.4585 -0.0679 -1.0540 C.ar 1 UNK -0.0546 34 C24 -5.6312 -0.4287 1.7070 C.ar 1 UNK -0.0612 35 C25 -6.3129 -1.0376 -0.5293 C.ar 1 UNK -0.0612 36 C26 -6.3992 -1.2179 0.8512 C.ar 1 UNK -0.0617 37 H -3.2846 -3.5814 0.1479 H 1 UNK 0.3292 38 H1 4.5306 3.0269 -1.0130 H 1 UNK 0.1516 39 H2 1.4510 1.0105 1.6811 H 1 UNK 0.0451 40 H3 -0.2555 -0.5443 1.5170 H 1 UNK 0.0643 41 H4 1.8866 0.4326 -1.9614 H 1 UNK 0.0621 42 H5 6.1543 1.7322 -0.5893 H 1 UNK 0.0290 43 H6 5.7255 0.0388 -0.6298 H 1 UNK 0.0290 44 H7 6.0454 0.8227 0.8986 H 1 UNK 0.0290 45 H8 3.4274 4.7839 -1.4333 H 1 UNK 0.0290 46 H9 2.1722 5.1862 -0.2862 H 1 UNK 0.0290 47 H10 1.7518 4.4911 -1.8331 H 1 UNK 0.0290 48 H11 0.5188 -1.1153 -3.2405 H 1 UNK 0.0618 49 H12 -1.2370 -2.3769 -2.1384 H 1 UNK 0.0640 50 H13 3.0551 -3.2416 1.7364 H 1 UNK 0.0721 51 H14 4.7455 -3.0256 1.3643 H 1 UNK 0.0721 52 H15 -2.1927 3.5329 -1.6989 H 1 UNK 0.0743 53 H16 -1.8761 4.1996 -0.1209 H 1 UNK 0.0743 54 H17 4.3264 -3.7955 -0.9340 H 1 UNK 0.0593 55 H18 3.8684 -5.0095 0.2317 H 1 UNK 0.0593 56 H19 -2.5670 1.9731 0.8693 H 1 UNK 0.0606 57 H20 -3.9825 2.0567 -1.7074 H 1 UNK 0.0621 58 H21 1.1425 -4.9135 -2.0793 H 1 UNK 0.0524 59 H22 2.3661 -5.9379 -1.3677 H 1 UNK 0.0524 60 H23 2.8209 -4.7033 -2.5174 H 1 UNK 0.0524 61 H24 -4.2066 1.1281 1.8112 H 1 UNK 0.0623 62 H25 -5.3908 0.0697 -2.0745 H 1 UNK 0.0623 63 H26 -5.6950 -0.5623 2.7283 H 1 UNK 0.0618 64 H27 -6.8812 -1.6217 -1.1625 H 1 UNK 0.0618 65 H28 -7.0314 -1.9353 1.2393 H 1 UNK 0.0618 @BOND 1 1 17 1 2 1 25 1 3 2 19 1 4 2 26 1 5 3 17 2 6 4 19 2 7 5 27 1 8 5 31 1 9 6 9 1 10 7 9 2 11 8 14 1 12 8 15 1 13 9 22 1 14 10 11 1 15 10 12 1 16 10 13 1 17 11 14 2 18 11 17 1 19 12 15 2 20 12 19 1 21 13 16 ar 22 13 18 ar 23 14 20 1 24 15 21 1 25 16 22 ar 26 18 23 ar 27 22 24 ar 28 23 24 ar 29 25 27 1 30 26 28 1 31 28 29 2 32 29 30 1 33 30 32 ar 34 30 33 ar 35 32 34 ar 36 33 35 ar 37 34 36 ar 38 35 36 ar 39 6 37 1 40 8 38 1 41 10 39 1 42 16 40 1 43 18 41 1 44 20 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 23 48 1 51 24 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 29 57 1 60 31 58 1 61 31 59 1 62 31 60 1 63 32 61 1 64 33 62 1 65 34 63 1 66 35 64 1 67 36 65 1 @MOLECULE FDBD01759 84 88 0 0 0 SMALL GASTEIGER @ATOM 1 P 4.6139 0.3100 -0.8133 P.3 1 UNK 0.3618 2 O 4.5896 0.5691 0.7948 O.3 1 UNK -0.3041 3 O1 5.8232 -0.7772 -0.9090 O.3 1 UNK -0.3041 4 O2 4.9378 1.5705 -1.5748 O.2 1 UNK -0.2533 5 O3 -0.8190 -1.3215 0.9914 O.3 1 UNK -0.4597 6 O4 0.5022 -3.1085 1.6400 O.2 1 UNK -0.2452 7 O5 -0.8678 4.3750 -0.5388 O.2 1 UNK -0.3961 8 O6 -0.6687 2.7934 -2.0481 O.2 1 UNK -0.1300 9 N 1.7469 -1.9377 -2.4922 N.pl3 1 UNK -0.3206 10 N1 -3.5425 -0.6297 0.7628 N.pl3 1 UNK -0.3223 11 N2 -0.4233 3.2617 -0.9101 N.4 1 UNK 0.0060 12 C 6.8898 -0.1533 1.2007 C.3 1 UNK 0.0128 13 C1 5.8194 0.9378 1.4128 C.3 1 UNK 0.0644 14 C2 7.0658 -0.4229 -0.3085 C.3 1 UNK 0.0644 15 C3 3.1703 -0.6156 -1.1275 C.2 1 UNK 0.0699 16 C4 2.2161 -0.7977 0.0587 C.3 1 UNK 0.0515 17 C5 6.4491 -1.4501 1.9068 C.3 1 UNK -0.0556 18 C6 8.2245 0.3152 1.7965 C.3 1 UNK -0.0556 19 C7 2.8840 -1.1699 -2.3261 C.2 1 UNK 0.0166 20 C8 1.0690 -1.7696 -0.2320 C.2 1 UNK 0.0652 21 C9 1.6743 0.5374 0.4772 C.ar 1 UNK -0.0329 22 C10 0.8702 -2.2702 -1.4726 C.2 1 UNK 0.0157 23 C11 3.7554 -1.0221 -3.5400 C.3 1 UNK -0.0259 24 C12 0.2366 -2.1674 0.9151 C.2 1 UNK 0.3376 25 C13 0.8869 1.2686 -0.4052 C.ar 1 UNK -0.0275 26 C14 1.9637 1.0310 1.7445 C.ar 1 UNK -0.0575 27 C15 -0.2490 -3.1927 -1.8726 C.3 1 UNK -0.0260 28 C16 0.3824 2.5093 -0.0153 C.ar 1 UNK 0.1219 29 C17 1.4592 2.2714 2.1345 C.ar 1 UNK -0.0593 30 C18 0.6685 3.0106 1.2547 C.ar 1 UNK -0.0316 31 C19 -1.7279 -1.5807 2.0662 C.3 1 UNK 0.1084 32 C20 -2.8558 -0.5633 2.0318 C.3 1 UNK 0.0468 33 C21 -3.2062 0.3544 -0.2668 C.3 1 UNK 0.0373 34 C22 -4.5213 -1.6011 0.5121 C.ar 1 UNK 0.0301 35 C23 -4.1871 1.4962 -0.2931 C.ar 1 UNK -0.0302 36 C24 -4.3640 -2.5071 -0.5426 C.ar 1 UNK -0.0406 37 C25 -5.6657 -1.6737 1.3144 C.ar 1 UNK -0.0406 38 C26 -5.3119 1.4122 -1.1020 C.ar 1 UNK -0.0571 39 C27 -3.9532 2.6165 0.4921 C.ar 1 UNK -0.0571 40 C28 -5.3386 -3.4732 -0.7923 C.ar 1 UNK -0.0600 41 C29 -6.6402 -2.6400 1.0646 C.ar 1 UNK -0.0600 42 C30 -6.4766 -3.5397 0.0113 C.ar 1 UNK -0.0616 43 C31 -6.2209 2.4699 -1.1264 C.ar 1 UNK -0.0615 44 C32 -4.8624 3.6740 0.4678 C.ar 1 UNK -0.0615 45 C33 -5.9963 3.6007 -0.3414 C.ar 1 UNK -0.0617 46 H -1.4009 4.8834 -1.1179 H 1 UNK 0.3292 47 H1 1.5464 -2.2710 -3.3966 H 1 UNK 0.1516 48 H2 5.6582 1.0714 2.4621 H 1 UNK 0.0571 49 H3 6.1659 1.8480 0.9696 H 1 UNK 0.0571 50 H4 7.4441 0.4597 -0.7804 H 1 UNK 0.0571 51 H5 7.7504 -1.2356 -0.4335 H 1 UNK 0.0571 52 H6 2.7835 -1.2326 0.8549 H 1 UNK 0.0452 53 H7 5.5187 -1.7817 1.4954 H 1 UNK 0.0236 54 H8 6.3299 -1.2634 2.9536 H 1 UNK 0.0236 55 H9 7.1927 -2.2057 1.7617 H 1 UNK 0.0236 56 H10 8.5358 1.2159 1.3098 H 1 UNK 0.0236 57 H11 8.9655 -0.4429 1.6515 H 1 UNK 0.0236 58 H12 8.1027 0.4993 2.8435 H 1 UNK 0.0236 59 H13 3.3164 -1.5500 -4.3606 H 1 UNK 0.0290 60 H14 4.7249 -1.4253 -3.3343 H 1 UNK 0.0290 61 H15 3.8458 0.0143 -3.7901 H 1 UNK 0.0290 62 H16 0.6767 0.8952 -1.3441 H 1 UNK 0.0643 63 H17 2.5490 0.4821 2.3934 H 1 UNK 0.0621 64 H18 -0.1618 -3.4292 -2.9125 H 1 UNK 0.0290 65 H19 -1.1883 -2.7125 -1.6936 H 1 UNK 0.0290 66 H20 -0.1928 -4.0924 -1.2962 H 1 UNK 0.0290 67 H21 1.6709 2.6423 3.0740 H 1 UNK 0.0618 68 H22 0.2951 3.9284 1.5433 H 1 UNK 0.0640 69 H23 -1.2084 -1.5059 2.9986 H 1 UNK 0.0713 70 H24 -2.1326 -2.5657 1.9615 H 1 UNK 0.0713 71 H25 -3.5475 -0.7743 2.8204 H 1 UNK 0.0497 72 H26 -2.4480 0.4176 2.1595 H 1 UNK 0.0497 73 H27 -3.2114 -0.1283 -1.2217 H 1 UNK 0.0513 74 H28 -2.2391 0.7529 -0.0416 H 1 UNK 0.0513 75 H29 -3.5228 -2.4603 -1.1386 H 1 UNK 0.0636 76 H30 -5.7892 -1.0093 2.0944 H 1 UNK 0.0636 77 H31 -5.4744 0.5735 -1.6810 H 1 UNK 0.0621 78 H32 -3.1131 2.6667 1.0893 H 1 UNK 0.0621 79 H33 -5.2176 -4.1388 -1.5717 H 1 UNK 0.0618 80 H34 -7.4823 -2.6893 1.6591 H 1 UNK 0.0618 81 H35 -7.1976 -4.2546 -0.1734 H 1 UNK 0.0618 82 H36 -7.0596 2.4158 -1.7253 H 1 UNK 0.0618 83 H37 -4.6962 4.5107 1.0485 H 1 UNK 0.0618 84 H38 -6.6690 4.3831 -0.3592 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 15 1 5 2 13 1 6 3 14 1 7 5 24 1 8 5 31 1 9 6 24 2 10 7 11 1 11 8 11 2 12 9 19 1 13 9 22 1 14 10 32 1 15 10 33 1 16 10 34 1 17 11 28 1 18 12 13 1 19 12 14 1 20 12 17 1 21 12 18 1 22 15 16 1 23 15 19 2 24 16 20 1 25 16 21 1 26 19 23 1 27 20 22 2 28 20 24 1 29 21 25 ar 30 21 26 ar 31 22 27 1 32 25 28 ar 33 26 29 ar 34 28 30 ar 35 29 30 ar 36 31 32 1 37 33 35 1 38 34 36 ar 39 34 37 ar 40 35 38 ar 41 35 39 ar 42 36 40 ar 43 37 41 ar 44 38 43 ar 45 39 44 ar 46 40 42 ar 47 41 42 ar 48 43 45 ar 49 44 45 ar 50 7 46 1 51 9 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 14 51 1 56 16 52 1 57 17 53 1 58 17 54 1 59 17 55 1 60 18 56 1 61 18 57 1 62 18 58 1 63 23 59 1 64 23 60 1 65 23 61 1 66 25 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 27 66 1 71 29 67 1 72 30 68 1 73 31 69 1 74 31 70 1 75 32 71 1 76 32 72 1 77 33 73 1 78 33 74 1 79 36 75 1 80 37 76 1 81 38 77 1 82 39 78 1 83 40 79 1 84 41 80 1 85 42 81 1 86 43 82 1 87 44 83 1 88 45 84 1 @MOLECULE FDBD01760 66 67 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4375 -2.6678 -0.9238 O.3 1 UNK -0.4616 2 O1 0.3741 2.4324 -0.3017 O.3 1 UNK -0.4616 3 O2 4.4152 0.0467 0.2321 O.3 1 UNK -0.4558 4 O3 -3.4529 -2.6725 0.2154 O.2 1 UNK -0.2452 5 O4 -1.2751 3.4312 0.9798 O.2 1 UNK -0.2452 6 O5 3.1811 -1.4805 -0.9852 O.2 1 UNK -0.2456 7 N -3.6791 1.1514 -1.8466 N.pl3 1 UNK -0.3207 8 C -1.5156 0.1897 -0.2938 C.3 1 UNK 0.0512 9 C1 -2.6315 -0.7113 -0.8318 C.2 1 UNK 0.0652 10 C2 -1.7804 1.6809 -0.5364 C.2 1 UNK 0.0652 11 C3 -1.3159 -0.0625 1.1732 C.ar 1 UNK -0.0279 12 C4 -3.6300 -0.2097 -1.5929 C.2 1 UNK 0.0157 13 C5 -2.8186 2.0914 -1.3003 C.2 1 UNK 0.0157 14 C6 -0.1083 -0.5535 1.6700 C.ar 1 UNK -0.0207 15 C7 -2.3714 0.2050 2.0451 C.ar 1 UNK -0.0571 16 C8 -2.5817 -2.1287 -0.4380 C.2 1 UNK 0.3375 17 C9 -0.8879 2.6283 0.1510 C.2 1 UNK 0.3375 18 C10 -4.7416 -1.0119 -2.2135 C.3 1 UNK -0.0260 19 C11 -3.1459 3.5213 -1.6362 C.3 1 UNK -0.0260 20 C12 0.0437 -0.7765 3.0386 C.ar 1 UNK -0.0543 21 C13 -2.2193 -0.0179 3.4137 C.ar 1 UNK -0.0614 22 C14 1.0126 -0.8429 0.7855 C.2 1 UNK -0.0476 23 C15 -1.0119 -0.5087 3.9103 C.ar 1 UNK -0.0612 24 C16 5.5568 -0.1985 -0.5961 C.3 1 UNK 0.1055 25 C17 2.2372 -0.2809 0.8722 C.2 1 UNK 0.0231 26 C18 6.6901 0.6931 -0.0932 C.3 1 UNK -0.0254 27 C19 5.1955 0.1534 -2.0385 C.3 1 UNK -0.0254 28 C20 5.9386 -1.6729 -0.4743 C.3 1 UNK -0.0254 29 C21 -1.2434 -4.0533 -0.6219 C.3 1 UNK 0.0900 30 C22 1.3661 3.2859 0.2782 C.3 1 UNK 0.0900 31 C23 3.3006 -0.6671 -0.0828 C.2 1 UNK 0.3324 32 C24 0.0671 -4.5109 -1.2260 C.3 1 UNK -0.0306 33 C25 2.4694 3.5172 -0.7324 C.3 1 UNK -0.0306 34 H -4.3771 1.4754 -2.4606 H 1 UNK 0.1516 35 H1 -0.6268 -0.0603 -0.8346 H 1 UNK 0.0452 36 H2 -3.2649 0.5678 1.6776 H 1 UNK 0.0621 37 H3 -5.3891 -0.3597 -2.7615 H 1 UNK 0.0290 38 H4 -5.2990 -1.5039 -1.4440 H 1 UNK 0.0290 39 H5 -4.3271 -1.7425 -2.8763 H 1 UNK 0.0290 40 H6 -4.0182 3.5516 -2.2551 H 1 UNK 0.0290 41 H7 -2.3227 3.9624 -2.1583 H 1 UNK 0.0290 42 H8 -3.3295 4.0666 -0.7340 H 1 UNK 0.0290 43 H9 0.9371 -1.1396 3.4062 H 1 UNK 0.0624 44 H10 -3.0001 0.1803 4.0587 H 1 UNK 0.0618 45 H11 0.8584 -1.5321 0.0330 H 1 UNK 0.0626 46 H12 -0.8995 -0.6738 4.9228 H 1 UNK 0.0618 47 H13 2.4323 0.4189 1.6052 H 1 UNK 0.0689 48 H14 6.4042 1.7200 -0.1865 H 1 UNK 0.0268 49 H15 7.5701 0.5136 -0.6749 H 1 UNK 0.0268 50 H16 6.8901 0.4704 0.9341 H 1 UNK 0.0268 51 H17 4.9324 1.1888 -2.0978 H 1 UNK 0.0268 52 H18 4.3659 -0.4441 -2.3543 H 1 UNK 0.0268 53 H19 6.0352 -0.0382 -2.6734 H 1 UNK 0.0268 54 H20 6.1868 -1.8942 0.5427 H 1 UNK 0.0268 55 H21 6.7828 -1.8756 -1.0997 H 1 UNK 0.0268 56 H22 5.1135 -2.2815 -0.7806 H 1 UNK 0.0268 57 H23 -2.0477 -4.6263 -1.0339 H 1 UNK 0.0695 58 H24 -1.2204 -4.1922 0.4388 H 1 UNK 0.0695 59 H25 1.7721 2.8215 1.1525 H 1 UNK 0.0695 60 H26 0.9236 4.2213 0.5506 H 1 UNK 0.0695 61 H27 0.0395 -4.3702 -2.2863 H 1 UNK 0.0262 62 H28 0.2178 -5.5475 -1.0076 H 1 UNK 0.0262 63 H29 0.8703 -3.9385 -0.8111 H 1 UNK 0.0262 64 H30 2.9088 2.5795 -1.0017 H 1 UNK 0.0262 65 H31 3.2173 4.1519 -0.3049 H 1 UNK 0.0262 66 H32 2.0619 3.9838 -1.6048 H 1 UNK 0.0262 @BOND 1 1 16 1 2 1 29 1 3 2 17 1 4 2 30 1 5 3 24 1 6 3 31 1 7 4 16 2 8 5 17 2 9 6 31 2 10 7 12 1 11 7 13 1 12 8 9 1 13 8 10 1 14 8 11 1 15 9 12 2 16 9 16 1 17 10 13 2 18 10 17 1 19 11 14 ar 20 11 15 ar 21 12 18 1 22 13 19 1 23 14 20 ar 24 14 22 1 25 15 21 ar 26 20 23 ar 27 21 23 ar 28 22 25 2 29 24 26 1 30 24 27 1 31 24 28 1 32 25 31 1 33 29 32 1 34 30 33 1 35 7 34 1 36 8 35 1 37 15 36 1 38 18 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 21 44 1 46 22 45 1 47 23 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 26 50 1 52 27 51 1 53 27 52 1 54 27 53 1 55 28 54 1 56 28 55 1 57 28 56 1 58 29 57 1 59 29 58 1 60 30 59 1 61 30 60 1 62 32 61 1 63 32 62 1 64 32 63 1 65 33 64 1 66 33 65 1 67 33 66 1 @MOLECULE FDBD01761 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.8885 -2.3401 1.3647 Cl 1 UNK -0.0832 2 O -3.1997 1.1304 -0.2762 O.3 1 UNK -0.3687 3 O1 -1.9531 -1.3498 0.8935 O.3 1 UNK -0.4616 4 O2 3.8109 1.1727 1.1042 O.3 1 UNK -0.4646 5 O3 -0.5022 -1.2915 2.6965 O.2 1 UNK -0.2452 6 O4 3.8338 1.6789 -1.1547 O.2 1 UNK -0.2452 7 N -0.3379 2.4265 -0.0037 N.pl3 1 UNK -0.3187 8 N1 -6.7643 0.9852 -1.1844 N.4 1 UNK 0.2202 9 C 1.1876 0.1024 0.5493 C.3 1 UNK 0.0521 10 C1 -0.2980 0.2384 0.8978 C.2 1 UNK 0.0677 11 C2 1.7983 1.4076 0.0289 C.2 1 UNK 0.0652 12 C3 -0.9903 1.3587 0.5913 C.2 1 UNK 0.0448 13 C4 1.0255 2.4831 -0.2445 C.2 1 UNK 0.0157 14 C5 1.3797 -0.9918 -0.4609 C.ar 1 UNK -0.0168 15 C6 -2.4585 1.5720 0.8437 C.3 1 UNK 0.0863 16 C7 -0.9092 -0.8874 1.6230 C.2 1 UNK 0.3376 17 C8 1.5171 3.7911 -0.8034 C.3 1 UNK -0.0260 18 C9 3.2637 1.4420 -0.1057 C.2 1 UNK 0.3373 19 C10 2.1337 -2.1295 -0.1733 C.ar 1 UNK 0.0450 20 C11 0.7816 -0.8499 -1.7131 C.ar 1 UNK -0.0563 21 C12 2.2894 -3.1253 -1.1377 C.ar 1 UNK -0.0431 22 C13 0.9374 -1.8457 -2.6774 C.ar 1 UNK -0.0614 23 C14 1.6913 -2.9832 -2.3898 C.ar 1 UNK -0.0604 24 C15 -4.5998 1.3102 -0.0887 C.3 1 UNK 0.0878 25 C16 -2.6559 -2.4541 1.4725 C.3 1 UNK 0.0900 26 C17 -5.3249 0.8359 -1.3379 C.3 1 UNK -0.0114 27 C18 5.2419 1.1704 1.1361 C.3 1 UNK 0.0820 28 C19 -3.7866 -2.8571 0.5500 C.3 1 UNK -0.0306 29 H -0.8822 3.2007 -0.2749 H 1 UNK 0.1516 30 H1 -7.2319 0.6622 -2.0314 H 1 UNK 0.1995 31 H2 -6.9892 1.9673 -1.0254 H 1 UNK 0.1995 32 H3 -7.0807 0.4308 -0.3888 H 1 UNK 0.1995 33 H4 1.6997 -0.1425 1.4563 H 1 UNK 0.0452 34 H5 -2.7556 1.0172 1.7090 H 1 UNK 0.0623 35 H6 -2.6443 2.6132 1.0055 H 1 UNK 0.0623 36 H7 0.6917 4.4620 -0.9197 H 1 UNK 0.0290 37 H8 1.9763 3.6223 -1.7550 H 1 UNK 0.0290 38 H9 2.2328 4.2190 -0.1329 H 1 UNK 0.0290 39 H10 0.2238 -0.0081 -1.9261 H 1 UNK 0.0621 40 H11 2.8471 -3.9671 -0.9248 H 1 UNK 0.0632 41 H12 0.4948 -1.7407 -3.6037 H 1 UNK 0.0618 42 H13 1.8067 -3.7198 -3.1033 H 1 UNK 0.0618 43 H14 -4.8104 2.3459 0.0783 H 1 UNK 0.0613 44 H15 -4.9289 0.7468 0.7593 H 1 UNK 0.0613 45 H16 -3.0537 -2.1673 2.4235 H 1 UNK 0.0695 46 H17 -1.9869 -3.2785 1.6058 H 1 UNK 0.0695 47 H18 -4.9988 1.4167 -2.1753 H 1 UNK 0.0836 48 H19 -5.1008 -0.1986 -1.4941 H 1 UNK 0.0836 49 H20 5.5762 0.9492 2.1282 H 1 UNK 0.0661 50 H21 5.6067 2.1326 0.8430 H 1 UNK 0.0661 51 H22 5.6125 0.4276 0.4609 H 1 UNK 0.0661 52 H23 -4.4527 -2.0299 0.4197 H 1 UNK 0.0262 53 H24 -4.3197 -3.6804 0.9777 H 1 UNK 0.0262 54 H25 -3.3866 -3.1459 -0.3995 H 1 UNK 0.0262 @BOND 1 1 19 1 2 2 15 1 3 2 24 1 4 3 16 1 5 3 25 1 6 4 18 1 7 4 27 1 8 5 16 2 9 6 18 2 10 7 12 1 11 7 13 1 12 8 26 1 13 9 10 1 14 9 11 1 15 9 14 1 16 10 12 2 17 10 16 1 18 11 13 2 19 11 18 1 20 12 15 1 21 13 17 1 22 14 19 ar 23 14 20 ar 24 19 21 ar 25 20 22 ar 26 21 23 ar 27 22 23 ar 28 24 26 1 29 25 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 15 34 1 36 15 35 1 37 17 36 1 38 17 37 1 39 17 38 1 40 20 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 27 49 1 51 27 50 1 52 27 51 1 53 28 52 1 54 28 53 1 55 28 54 1 @MOLECULE FDBD01762 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -1.4356 -3.1556 -0.0540 Cl 1 UNK -0.0583 2 O 0.2827 1.6323 0.3839 O.3 1 UNK -0.4774 3 N 3.1042 -0.8299 0.7485 N.pl3 1 UNK -0.2350 4 N1 0.8317 -1.1141 0.3453 N.pl3 1 UNK -0.1993 5 N2 2.2083 0.3039 -1.0013 N.2 1 UNK -0.1140 6 N3 -1.9724 1.2575 0.0513 N.ar 1 UNK -0.1954 7 N4 -2.8239 -0.9871 -0.1592 N.ar 1 UNK -0.2173 8 C 4.2584 -0.1390 0.2599 C.3 1 UNK 0.0920 9 C1 3.6650 0.6296 -0.9277 C.3 1 UNK 0.1328 10 C2 2.0107 -0.5278 -0.0065 C.cat 1 UNK 0.3696 11 C3 -0.4688 -0.6192 0.1843 C.ar 1 UNK 0.1907 12 C4 -0.7375 0.7351 0.2022 C.ar 1 UNK 0.2570 13 C5 -1.5629 -1.4405 -0.0018 C.ar 1 UNK 0.1727 14 C6 -2.9547 0.3528 -0.1225 C.ar 1 UNK 0.1316 15 C7 -4.3344 0.8919 -0.2931 C.3 1 UNK -0.0044 16 C8 -0.0707 3.0101 0.3906 C.3 1 UNK 0.0805 17 H 3.1007 -1.4386 1.5223 H 1 UNK 0.2445 18 H1 0.9034 -2.0006 0.7674 H 1 UNK 0.2514 19 H2 5.0196 -0.8216 -0.0557 H 1 UNK 0.0665 20 H3 4.7401 0.4804 0.9873 H 1 UNK 0.0665 21 H4 3.7958 1.6816 -0.7823 H 1 UNK 0.0723 22 H5 4.1565 0.3507 -1.8363 H 1 UNK 0.0723 23 H6 -4.3082 1.9605 -0.2456 H 1 UNK 0.0308 24 H7 -4.9633 0.5156 0.4865 H 1 UNK 0.0308 25 H8 -4.7218 0.5865 -1.2426 H 1 UNK 0.0308 26 H9 0.8076 3.6029 0.5396 H 1 UNK 0.0660 27 H10 -0.7653 3.1963 1.1829 H 1 UNK 0.0660 28 H11 -0.5202 3.2676 -0.5457 H 1 UNK 0.0660 @BOND 1 1 13 1 2 2 12 1 3 2 16 1 4 3 8 1 5 3 10 1 6 4 10 1 7 4 11 1 8 5 9 1 9 5 10 2 10 6 12 ar 11 6 14 ar 12 7 13 ar 13 7 14 ar 14 8 9 1 15 11 12 ar 16 11 13 ar 17 14 15 1 18 3 17 1 19 4 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 15 23 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE FDBD01763 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0535 1.2563 -0.0014 O.2 1 UNK -0.2687 2 N -3.0326 -0.4364 0.0782 N.pl3 1 UNK -0.2661 3 N1 -0.8340 -1.3574 0.0185 N.ar 1 UNK -0.1324 4 N2 0.5159 -1.1936 -0.0062 N.ar 1 UNK -0.1428 5 N3 -3.8887 0.6087 -0.1677 N.3 1 UNK -0.2553 6 N4 3.2070 -1.0311 -0.0586 N.am 1 UNK -0.3240 7 C -1.6287 -0.2666 0.0528 C.ar 1 UNK 0.1546 8 C1 1.0273 0.0557 0.0045 C.ar 1 UNK 0.1475 9 C2 -1.1340 1.0220 0.0644 C.ar 1 UNK -0.0167 10 C3 0.2395 1.1887 0.0395 C.ar 1 UNK -0.0261 11 C4 2.4749 0.1539 -0.0239 C.2 1 UNK 0.2616 12 H -3.4052 -1.3257 0.2771 H 1 UNK 0.1675 13 H1 -3.3488 1.4536 -0.3549 H 1 UNK 0.1404 14 H2 -4.4843 0.7592 0.6466 H 1 UNK 0.1404 15 H3 4.1909 -1.0015 -0.0785 H 1 UNK 0.1453 16 H4 2.7404 -1.8980 -0.0632 H 1 UNK 0.1453 17 H5 -1.7685 1.8355 0.0908 H 1 UNK 0.0653 18 H6 0.6616 2.1304 0.0469 H 1 UNK 0.0642 @BOND 1 1 11 2 2 2 5 1 3 2 7 1 4 3 4 ar 5 3 7 ar 6 4 8 ar 7 6 11 am 8 7 9 ar 9 8 10 ar 10 8 11 1 11 9 10 ar 12 2 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBD01764 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4596 -1.1169 0.1121 N.4 1 UNK 0.2476 2 N1 -3.2225 -1.0767 -0.4213 N.4 1 UNK 0.2369 3 C -2.6405 0.0969 0.2422 C.3 1 UNK 0.0216 4 C1 -1.1590 0.0476 0.1699 C.3 1 UNK 0.0266 5 C2 -0.2908 1.1067 0.0840 C.3 1 UNK 0.0153 6 C3 -3.1001 1.4317 -0.3825 C.3 1 UNK -0.0044 7 C4 -0.7748 2.5121 -0.0264 C.3 1 UNK -0.0443 8 C5 -2.3007 2.6163 0.2149 C.3 1 UNK -0.0473 9 C6 -1.1250 -2.3980 -0.0516 C.3 1 UNK 0.0099 10 C7 1.0231 0.5531 0.0536 C.3 1 UNK 0.0104 11 C8 0.8885 -0.8474 0.0723 C.3 1 UNK -0.0168 12 C9 -2.6497 -2.3084 0.1517 C.3 1 UNK 0.0080 13 C10 2.3171 1.1079 -0.0188 C.3 1 UNK -0.0421 14 C11 1.9979 -1.7032 0.0235 C.3 1 UNK -0.0091 15 C12 3.4281 0.2585 -0.0579 C.3 1 UNK -0.0432 16 C13 3.2686 -1.1246 -0.0367 C.3 1 UNK -0.0454 17 C14 4.7993 0.8444 -0.1286 C.3 1 UNK -0.0624 18 H -0.4998 -1.9983 0.6239 H 1 UNK 0.2044 19 H1 -3.0153 -1.0391 -1.4193 H 1 UNK 0.2021 20 H2 -4.2327 -1.0773 -0.2803 H 1 UNK 0.2021 21 H3 -2.9812 0.0608 1.2559 H 1 UNK 0.0907 22 H4 -2.1112 0.3765 0.5306 H 1 UNK 0.0911 23 H5 -0.1172 2.1507 0.2416 H 1 UNK 0.0362 24 H6 -4.1416 1.5736 -0.1823 H 1 UNK 0.0322 25 H7 -2.9278 1.3963 -1.4379 H 1 UNK 0.0322 26 H8 -0.5536 2.8784 -1.0071 H 1 UNK 0.0270 27 H9 -0.2795 3.0939 0.7227 H 1 UNK 0.0270 28 H10 -2.4760 2.6460 1.2700 H 1 UNK 0.0267 29 H11 -2.6383 3.5049 -0.2763 H 1 UNK 0.0267 30 H12 -0.7244 -3.0853 0.6639 H 1 UNK 0.0868 31 H13 -0.9522 -2.7251 -1.0556 H 1 UNK 0.0868 32 H14 1.4724 1.5212 0.1295 H 1 UNK 0.0360 33 H15 1.3600 -1.8030 0.1692 H 1 UNK 0.0854 34 H16 -3.1092 -3.1522 -0.3192 H 1 UNK 0.0867 35 H17 -2.8379 -2.2960 1.2050 H 1 UNK 0.0867 36 H18 2.4352 1.7360 0.8394 H 1 UNK 0.0273 37 H19 2.3326 1.5872 -0.9753 H 1 UNK 0.0273 38 H20 1.8870 -2.3193 -0.8443 H 1 UNK 0.0320 39 H21 1.9815 -2.2171 0.9619 H 1 UNK 0.0320 40 H22 2.5789 -0.2839 0.3021 H 1 UNK 0.0298 41 H23 3.7304 -1.4974 -0.9270 H 1 UNK 0.0270 42 H24 3.6946 -1.3954 0.9068 H 1 UNK 0.0270 43 H25 4.9029 1.4011 -1.0365 H 1 UNK 0.0232 44 H26 5.5247 0.0581 -0.1076 H 1 UNK 0.0232 45 H27 4.9532 1.4940 0.7076 H 1 UNK 0.0232 @BOND 1 1 4 1 2 1 9 1 3 1 11 1 4 2 3 1 5 2 12 1 6 3 4 1 7 3 6 1 8 4 5 1 9 5 7 1 10 5 10 1 11 6 8 1 12 7 8 1 13 9 12 1 14 10 11 1 15 10 13 1 16 11 14 1 17 13 15 1 18 14 16 1 19 15 16 1 20 15 17 1 21 1 18 1 22 2 19 1 23 2 20 1 24 3 21 1 25 4 22 1 26 5 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 7 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 17 45 1 @MOLECULE FDBD01765 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6922 -0.7025 0.5204 O.3 1 UNK -0.4428 2 O1 -4.5760 0.8829 -0.8709 O.3 1 UNK -0.3913 3 O2 -1.2429 -2.3755 0.0260 O.2 1 UNK -0.2259 4 N -0.5176 -0.1400 0.3003 N.am 1 UNK -0.2337 5 C -2.6488 0.7313 0.5330 C.3 1 UNK 0.1436 6 C1 -1.1844 1.0606 0.7280 C.3 1 UNK 0.0623 7 C2 0.8886 -0.2066 0.0843 C.ar 1 UNK 0.0398 8 C3 -3.2108 1.2517 -0.7829 C.3 1 UNK 0.0828 9 C4 -1.4333 -1.1876 0.2454 C.2 1 UNK 0.4077 10 C5 1.6716 0.9480 0.1783 C.ar 1 UNK -0.0372 11 C6 1.4959 -1.4280 -0.2229 C.ar 1 UNK -0.0401 12 C7 3.0487 0.8819 -0.0332 C.ar 1 UNK -0.0487 13 C8 2.8731 -1.4940 -0.4341 C.ar 1 UNK -0.0598 14 C9 3.6495 -0.3390 -0.3395 C.ar 1 UNK -0.0587 15 C10 3.8786 2.1168 0.0678 C.3 1 UNK -0.0397 16 H -4.9459 1.2092 -1.7061 H 1 UNK 0.2096 17 H1 -3.2364 1.1865 1.3027 H 1 UNK 0.0774 18 H2 -0.8953 1.8957 0.1247 H 1 UNK 0.0507 19 H3 -0.9468 1.3368 1.7341 H 1 UNK 0.0507 20 H4 -3.1229 2.3176 -0.8156 H 1 UNK 0.0594 21 H5 -2.6662 0.8328 -1.6032 H 1 UNK 0.0594 22 H6 1.2290 1.8523 0.4050 H 1 UNK 0.0639 23 H7 0.9232 -2.2836 -0.2936 H 1 UNK 0.0636 24 H8 3.3177 -2.3974 -0.6604 H 1 UNK 0.0618 25 H9 4.6684 -0.3878 -0.4961 H 1 UNK 0.0620 26 H10 3.2512 2.9495 0.3083 H 1 UNK 0.0278 27 H11 4.3664 2.2962 -0.8675 H 1 UNK 0.0278 28 H12 4.6137 1.9908 0.8350 H 1 UNK 0.0278 @BOND 1 1 5 1 2 1 9 1 3 2 8 1 4 3 9 2 5 4 6 1 6 4 7 1 7 4 9 am 8 5 6 1 9 5 8 1 10 7 10 ar 11 7 11 ar 12 10 12 ar 13 11 13 ar 14 12 14 ar 15 12 15 1 16 13 14 ar 17 2 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 8 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 15 28 1 @MOLECULE FDBD01766 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 F 2.1760 -2.3572 0.1560 F 1 UNK -0.1884 2 O -2.1345 -0.6788 -1.0254 O.3 1 UNK -0.3200 3 O1 0.1642 2.6476 -0.2313 O.2 1 UNK -0.1526 4 O2 3.7922 -0.1715 0.2052 O.2 1 UNK -0.2110 5 N -0.2101 0.3426 -0.1653 N.ar 1 UNK -0.0468 6 N1 1.9693 1.2441 -0.0131 N.ar 1 UNK -0.0464 7 C -1.6333 0.4504 -0.2941 C.3 1 UNK 0.2683 8 C1 -2.3490 0.4618 1.0443 C.3 1 UNK 0.0390 9 C2 -3.6722 -0.1703 0.6946 C.3 1 UNK -0.0207 10 C3 -3.2561 -1.2194 -0.3128 C.3 1 UNK 0.0546 11 C4 0.5944 1.4954 -0.1440 C.ar 1 UNK 0.6666 12 C5 0.3326 -0.9223 -0.0647 C.ar 1 UNK 0.2215 13 C6 1.6426 -1.1260 0.0581 C.ar 1 UNK 0.2992 14 C7 2.5838 0.0037 0.0927 C.ar 1 UNK 0.4555 15 H 2.5606 2.0311 0.0057 H 1 UNK 0.4575 16 H1 -1.8203 1.3769 -0.7955 H 1 UNK 0.1410 17 H2 -2.4784 1.4598 1.4080 H 1 UNK 0.0357 18 H3 -1.8190 -0.0468 1.8224 H 1 UNK 0.0357 19 H4 -4.3422 0.5424 0.2610 H 1 UNK 0.0290 20 H5 -4.2011 -0.5639 1.5374 H 1 UNK 0.0290 21 H6 -2.9752 -2.1221 0.1884 H 1 UNK 0.0562 22 H7 -4.0595 -1.4561 -0.9787 H 1 UNK 0.0562 23 H8 -0.2987 -1.7384 -0.0854 H 1 UNK 0.1408 @BOND 1 1 13 1 2 2 7 1 3 2 10 1 4 3 11 2 5 4 14 2 6 5 7 1 7 5 11 ar 8 5 12 ar 9 6 11 ar 10 6 14 ar 11 7 8 1 12 8 9 1 13 9 10 1 14 12 13 ar 15 13 14 ar 16 6 15 1 17 7 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 12 23 1 @MOLECULE FDBD01767 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 2.7971 -0.8660 0.0000 Cl 1 UNK -0.0736 2 O 1.5807 1.8631 0.0001 O.3 1 UNK -0.5048 3 O1 -2.8694 0.2744 0.0001 O.2 1 UNK -0.2147 4 N -1.1354 -1.2522 0.0000 N.ar 1 UNK -0.1497 5 C 0.6414 0.8526 0.0000 C.ar 1 UNK 0.1505 6 C1 1.1081 -0.5200 0.0001 C.ar 1 UNK 0.1451 7 C2 -0.6687 1.1370 -0.0001 C.ar 1 UNK 0.0956 8 C3 0.2123 -1.5160 0.0000 C.ar 1 UNK 0.1879 9 C4 -1.6663 0.0272 0.0000 C.ar 1 UNK 0.4101 10 H 2.4940 1.6538 0.0002 H 1 UNK 0.2922 11 H1 -1.7586 -2.0144 0.0000 H 1 UNK 0.4469 12 H2 -0.9859 2.1190 -0.0002 H 1 UNK 0.0758 13 H3 0.5394 -2.4948 -0.0001 H 1 UNK 0.1386 @BOND 1 1 6 1 2 2 5 1 3 3 9 2 4 4 8 ar 5 4 9 ar 6 5 6 ar 7 5 7 ar 8 6 8 ar 9 7 9 ar 10 2 10 1 11 4 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBD01768 46 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2032 0.6059 -2.6901 O.2 1 UNK -0.2747 2 N -3.1749 0.2159 0.2289 N.4 1 UNK -0.1854 3 N1 0.7163 -1.5958 -2.3904 N.am 1 UNK -0.3283 4 N2 -5.1681 -0.7064 0.4049 N.4 1 UNK -0.3072 5 C 0.6796 -0.1322 -0.3831 C.3 1 UNK 0.1021 6 C1 -0.7737 -0.4206 0.1656 C.3 1 UNK 0.0290 7 C2 -1.8612 0.5579 -0.3154 C.3 1 UNK 0.1538 8 C3 1.2003 1.2869 -0.0190 C.3 1 UNK -0.0279 9 C4 1.7023 -1.1515 0.2008 C.3 1 UNK -0.0279 10 C5 0.5312 -0.3058 -1.9306 C.2 1 UNK 0.2256 11 C6 2.0380 1.9012 -0.9035 C.3 1 UNK -0.0573 12 C7 2.9897 -1.0774 -0.2407 C.3 1 UNK -0.0573 13 C8 0.7870 1.8303 1.1623 C.3 1 UNK -0.0573 14 C9 1.2443 -2.0517 1.1162 C.3 1 UNK -0.0573 15 C10 -4.0883 -0.6102 -0.3387 C.3 1 UNK 0.2550 16 C11 -3.6780 0.6834 1.3977 C.3 1 UNK 0.1888 17 C12 2.5049 3.1744 -0.5770 C.3 1 UNK -0.0615 18 C13 3.9058 -1.9900 0.2822 C.3 1 UNK -0.0615 19 C14 1.2540 3.1036 1.4886 C.3 1 UNK -0.0615 20 C15 2.1605 -2.9642 1.6393 C.3 1 UNK -0.0615 21 C16 2.1129 3.7756 0.6189 C.3 1 UNK -0.0617 22 C17 3.4913 -2.9334 1.2223 C.3 1 UNK -0.0617 23 C18 -4.9190 0.0981 1.4886 C.3 1 UNK 0.0705 24 C19 -3.8583 -1.2940 -1.6279 C.3 1 UNK 0.0386 25 H 0.6402 -1.7912 -3.3523 H 1 UNK 0.1450 26 H1 0.9242 -2.3194 -1.7560 H 1 UNK 0.1450 27 H2 -5.9768 -1.2381 0.2243 H 1 UNK 0.1707 28 H3 -0.7388 -0.3778 1.2342 H 1 UNK 0.0343 29 H4 -1.0496 -1.3821 -0.2144 H 1 UNK 0.0343 30 H5 -1.6019 1.5470 -0.0001 H 1 UNK 0.1031 31 H6 -1.9160 0.4978 -1.3823 H 1 UNK 0.1031 32 H7 2.3165 1.4399 -1.7836 H 1 UNK 0.0621 33 H8 3.2763 -0.3715 -0.9368 H 1 UNK 0.0621 34 H9 0.1510 1.3171 1.7925 H 1 UNK 0.0621 35 H10 0.2555 -2.0579 1.4115 H 1 UNK 0.0621 36 H11 -3.2317 1.3305 2.0663 H 1 UNK 0.1392 37 H12 3.1404 3.6716 -1.2204 H 1 UNK 0.0618 38 H13 4.8903 -1.9672 -0.0265 H 1 UNK 0.0618 39 H14 0.9640 3.5485 2.3735 H 1 UNK 0.0618 40 H15 1.8538 -3.6621 2.3349 H 1 UNK 0.0618 41 H16 2.4583 4.7176 0.8603 H 1 UNK 0.0618 42 H17 4.1691 -3.6085 1.6093 H 1 UNK 0.0618 43 H18 -5.5772 0.2447 2.2698 H 1 UNK 0.0869 44 H19 -2.8927 -1.0287 -2.0050 H 1 UNK 0.0353 45 H20 -4.6094 -0.9954 -2.3290 H 1 UNK 0.0353 46 H21 -3.9061 -2.3531 -1.4834 H 1 UNK 0.0353 @BOND 1 1 10 2 2 2 7 1 3 2 15 1 4 2 16 1 5 3 10 am 6 4 15 1 7 4 23 1 8 5 6 1 9 5 8 1 10 5 9 1 11 5 10 1 12 6 7 1 13 8 11 1 14 8 13 1 15 9 12 1 16 9 14 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 21 15 24 1 22 16 23 1 23 17 21 1 24 18 22 1 25 19 21 1 26 20 22 1 27 3 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 24 46 1 @MOLECULE FDBD01769 693 700 0 0 0 SMALL USER_CHARGES @ATOM 1 C 26.9473 -16.6944 0.5587 C.ar 1 UNK 0.0412 2 C1 25.8501 -15.6758 0.8534 C.3 1 UNK 0.0406 3 C2 24.6202 -15.9668 -0.0312 C.3 1 UNK 0.0586 4 C3 27.1117 -17.9477 1.1438 C.ar 1 UNK 0.0486 5 N 24.9977 -15.8757 -1.4491 N.4 1 UNK 0.2276 6 N1 27.9322 -16.5059 -0.3342 N.ar 1 UNK -0.3480 7 C4 28.7315 -17.5881 -0.3558 C.ar 1 UNK 0.0935 8 N2 28.2115 -18.4465 0.5459 N.ar 1 UNK -0.2440 9 O 23.6233 -14.1058 1.0518 O.2 1 UNK -0.2696 10 C5 23.4923 -15.0103 0.2418 C.2 1 UNK 0.2619 11 N3 22.3610 -15.2245 -0.4574 N.am 1 UNK -0.3021 12 N4 19.2162 -15.6496 -0.0803 N.am 1 UNK -0.3027 13 C6 20.0175 -14.9408 -0.8969 C.2 1 UNK 0.2308 14 O1 19.8082 -14.7806 -2.0885 O.2 1 UNK -0.2741 15 C7 21.2328 -14.3316 -0.2640 C.3 1 UNK 0.0883 16 C8 18.0456 -16.3052 -0.6351 C.3 1 UNK 0.0997 17 C9 16.8568 -15.3843 -0.6350 C.2 1 UNK 0.2338 18 N5 15.7155 -15.8829 -1.1495 N.am 1 UNK -0.3052 19 C10 17.7512 -17.5747 0.1871 C.3 1 UNK -0.0209 20 C11 20.1419 -18.3321 0.2160 C.2 1 UNK 0.0418 21 O2 20.9514 -17.9806 -0.6834 O.co2 1 UNK -0.5498 22 C12 18.7426 -18.6917 -0.1967 C.3 1 UNK -0.0111 23 O3 16.9574 -14.2525 -0.1883 O.2 1 UNK -0.2738 24 O4 20.4382 -18.4071 1.4382 O.co2 1 UNK -0.5498 25 N6 12.2685 -15.4257 -0.4436 N.am 1 UNK -0.3006 26 C13 13.2945 -15.8824 -1.1881 C.2 1 UNK 0.2308 27 O5 13.2579 -16.9192 -1.8315 O.2 1 UNK -0.2741 28 C14 14.5358 -15.0375 -1.1971 C.3 1 UNK 0.0882 29 O6 9.9645 -14.1076 -0.4085 O.2 1 UNK -0.2737 30 C15 9.8412 -15.3165 -0.2903 C.2 1 UNK 0.2365 31 N7 8.6580 -15.9312 -0.0901 N.am 1 UNK -0.3021 32 C16 11.0484 -16.2115 -0.3618 C.3 1 UNK 0.1252 33 C17 11.0970 -17.1236 0.8812 C.3 1 UNK 0.0792 34 O7 11.3409 -16.3443 2.0557 O.3 1 UNK -0.3897 35 C18 12.2027 -18.1843 0.7237 C.3 1 UNK -0.0367 36 C19 7.4918 -14.1947 1.2097 C.3 1 UNK -0.0007 37 C20 7.4413 -15.1395 -0.0118 C.3 1 UNK 0.1034 38 C21 6.3038 -13.2368 1.1778 C.ar 1 UNK -0.0451 39 C22 4.2232 -12.4606 2.1403 C.ar 1 UNK -0.0615 40 C23 4.0196 -11.6346 1.0325 C.ar 1 UNK -0.0617 41 C24 4.9865 -11.5665 0.0258 C.ar 1 UNK -0.0615 42 C25 6.1330 -12.3611 0.1018 C.ar 1 UNK -0.0585 43 C26 5.3751 -13.2479 2.2211 C.ar 1 UNK -0.0585 44 C27 6.2365 -16.0404 0.0526 C.2 1 UNK 0.2343 45 N8 5.0509 -15.4233 0.2229 N.am 1 UNK -0.3003 46 O8 6.3636 -17.2504 -0.0471 O.2 1 UNK -0.2738 47 O9 2.8693 -14.2018 -0.4996 O.2 1 UNK -0.2737 48 C28 2.6687 -15.3155 -0.0409 C.2 1 UNK 0.2365 49 N9 1.4395 -15.8251 0.1696 N.am 1 UNK -0.3005 50 C29 3.8271 -16.1965 0.3382 C.3 1 UNK 0.1252 51 C30 3.6189 -16.6611 1.7967 C.3 1 UNK 0.0792 52 O10 3.6040 -15.5416 2.6868 O.3 1 UNK -0.3897 53 C31 4.7050 -17.6626 2.2319 C.3 1 UNK -0.0367 54 C32 -0.9239 -15.8777 -0.3555 C.2 1 UNK 0.2362 55 C33 0.2726 -15.0035 -0.1010 C.3 1 UNK 0.1226 56 C34 -0.0122 -14.1121 1.1247 C.3 1 UNK 0.0711 57 N10 -2.0979 -15.2426 -0.5392 N.am 1 UNK -0.3021 58 O11 -0.8048 -17.0927 -0.3831 O.2 1 UNK -0.2737 59 O12 1.0352 -13.1540 1.2997 O.3 1 UNK -0.3927 60 N11 -5.6921 -15.9159 -0.4528 N.am 1 UNK -0.3025 61 C35 -4.5280 -15.2380 -0.4326 C.2 1 UNK 0.2343 62 O13 -4.4404 -14.0509 -0.1606 O.2 1 UNK -0.2738 63 C36 -3.2958 -16.0316 -0.7644 C.3 1 UNK 0.1045 64 C37 -3.3461 -16.5118 -2.2279 C.3 1 UNK 0.0138 65 C38 -4.1807 -17.7569 -2.3165 C.2 1 UNK 0.0440 66 O14 -3.6682 -18.8420 -1.9315 O.co2 1 UNK -0.5497 67 O15 -5.3494 -17.6539 -2.7768 O.co2 1 UNK -0.5497 68 N12 -9.3132 -15.5121 -0.1509 N.am 1 UNK -0.3006 69 C39 -6.9825 -13.2293 3.2051 C.3 1 UNK -0.0626 70 C40 -6.9671 -14.9807 1.4040 C.3 1 UNK -0.0236 71 C41 -8.1234 -16.0070 -0.5449 C.2 1 UNK 0.2340 72 O16 -7.9936 -17.0277 -1.2019 O.2 1 UNK -0.2738 73 C42 -6.9191 -15.2159 -0.1185 C.3 1 UNK 0.0997 74 C43 -7.1246 -13.4757 1.6919 C.3 1 UNK -0.0446 75 C44 -8.5091 -12.9904 1.2218 C.3 1 UNK -0.0626 76 C45 -11.7237 -15.4203 -0.0016 C.2 1 UNK 0.2362 77 C46 -10.5422 -16.2034 -0.5022 C.3 1 UNK 0.1226 78 C47 -10.5735 -17.6218 0.1018 C.3 1 UNK 0.0711 79 N13 -12.9327 -15.7702 -0.4846 N.am 1 UNK -0.3024 80 O17 -11.5556 -14.5165 0.8020 O.2 1 UNK -0.2737 81 O18 -10.3617 -17.5584 1.5151 O.3 1 UNK -0.3927 82 N14 -16.5118 -15.1673 0.0022 N.am 1 UNK -0.3025 83 C48 -14.0631 -13.5825 -0.5123 C.3 1 UNK -0.0258 84 C49 -15.0146 -12.7260 0.3439 C.3 1 UNK -0.0461 85 C50 -15.3291 -11.4123 -0.3935 C.3 1 UNK -0.0126 86 C51 -16.4402 -10.6600 0.3617 C.3 1 UNK -0.0354 87 N15 -16.7816 -9.4301 -0.3675 N.4 1 UNK 0.2185 88 C52 -15.3783 -15.6838 -0.5106 C.2 1 UNK 0.2339 89 O19 -15.3487 -16.6004 -1.3162 O.2 1 UNK -0.2738 90 C53 -14.1063 -15.0451 -0.0265 C.3 1 UNK 0.0994 91 N16 -20.4013 -16.4217 1.9099 N.am 1 UNK -0.3293 92 C54 -19.4487 -17.3355 2.1689 C.2 1 UNK 0.2106 93 C55 -18.8827 -14.7030 -0.0295 C.2 1 UNK 0.2340 94 N17 -20.1071 -14.9049 -0.5551 N.am 1 UNK -0.3024 95 C56 -17.8020 -15.6620 -0.4453 C.3 1 UNK 0.0999 96 C57 -18.0842 -17.0748 0.1050 C.3 1 UNK -0.0177 97 C58 -18.0677 -17.0645 1.6461 C.3 1 UNK 0.0259 98 O20 -18.6264 -13.7951 0.7458 O.2 1 UNK -0.2738 99 O21 -19.6653 -18.3548 2.8035 O.2 1 UNK -0.2760 100 O22 -22.5871 -15.4887 -1.3777 O.2 1 UNK -0.2738 101 C59 -22.5168 -14.5290 -0.6262 C.2 1 UNK 0.2340 102 N18 -23.5908 -13.8837 -0.1317 N.am 1 UNK -0.3025 103 C60 -21.1798 -13.9933 -0.1962 C.3 1 UNK 0.1002 104 C61 -20.9313 -12.6189 -0.8494 C.3 1 UNK -0.0169 105 C62 -21.7941 -11.5407 -0.1676 C.3 1 UNK -0.0044 106 S -23.1085 -11.0723 -1.3314 S.3 1 UNK -0.1641 107 C63 -23.9205 -9.8149 -0.3018 C.3 1 UNK -0.0181 108 C64 -24.9214 -14.2956 -0.5412 C.3 1 UNK 0.0997 109 C65 -25.9124 -13.1977 -0.2714 C.2 1 UNK 0.2340 110 N19 -27.1314 -13.3394 -0.8268 N.am 1 UNK -0.3025 111 C66 -25.3374 -15.5844 0.1927 C.3 1 UNK -0.0209 112 C67 -26.8664 -17.5394 0.1146 C.2 1 UNK 0.0418 113 O23 -26.2198 -18.5750 -0.1977 O.co2 1 UNK -0.5498 114 C68 -26.5013 -16.2518 -0.5631 C.3 1 UNK -0.0111 115 O24 -25.5949 -12.2404 0.4163 O.2 1 UNK -0.2738 116 O25 -27.8109 -17.5210 0.9484 O.co2 1 UNK -0.5498 117 C69 -28.1188 -12.2945 -0.6241 C.3 1 UNK 0.0997 118 C70 -29.5077 -12.8673 -0.6046 C.2 1 UNK 0.2340 119 N20 -30.4156 -12.1782 0.1143 N.am 1 UNK -0.3025 120 C71 -27.9727 -11.2188 -1.7194 C.3 1 UNK -0.0209 121 C72 -30.0643 -10.1498 -2.5138 C.2 1 UNK 0.0418 122 O26 -29.8002 -9.7998 -3.6953 O.co2 1 UNK -0.5498 123 C73 -28.9685 -10.0653 -1.4914 C.3 1 UNK -0.0111 124 O27 -29.7568 -13.8991 -1.2078 O.2 1 UNK -0.2738 125 O28 -31.1947 -10.5594 -2.1384 O.co2 1 UNK -0.5498 126 C74 -31.7845 -12.6569 0.1822 C.3 1 UNK 0.0997 127 C75 -32.6292 -11.6104 0.8556 C.2 1 UNK 0.2339 128 N21 -32.8212 -10.4772 0.1528 N.am 1 UNK -0.3027 129 C76 -31.8366 -14.0015 0.9348 C.3 1 UNK -0.0209 130 C77 -33.0698 -16.1423 1.1240 C.2 1 UNK 0.0418 131 O29 -32.6102 -17.0941 0.4384 O.co2 1 UNK -0.5498 132 C78 -33.0958 -14.7758 0.5051 C.3 1 UNK -0.0111 133 O30 -33.0972 -11.8059 1.9664 O.2 1 UNK -0.2738 134 O31 -33.5231 -16.2697 2.2924 O.co2 1 UNK -0.5498 135 C79 -33.4761 -8.1526 -0.0905 C.2 1 UNK 0.2337 136 C80 -33.6184 -9.4065 0.7258 C.3 1 UNK 0.0966 137 N22 -34.0067 -7.0338 0.4402 N.am 1 UNK -0.3022 138 O32 -32.9024 -8.1817 -1.1679 O.2 1 UNK -0.2738 139 C81 -35.1036 -9.8123 0.7867 C.3 1 UNK -0.0381 140 O33 -34.3896 -4.7050 1.7442 O.2 1 UNK -0.2738 141 C82 -33.9240 -4.6023 0.6206 C.2 1 UNK 0.2342 142 N23 -33.3948 -3.4647 0.1294 N.am 1 UNK -0.3025 143 C83 -33.9013 -5.7895 -0.3007 C.3 1 UNK 0.1017 144 C84 -34.9715 -5.7039 -1.4084 C.3 1 UNK -0.0197 145 C85 -36.3799 -5.5804 -0.7962 C.3 1 UNK -0.0605 146 C86 -34.6914 -4.5034 -2.3322 C.3 1 UNK -0.0605 147 O34 -32.6958 -1.1802 -1.0192 O.2 1 UNK -0.2738 148 C87 -32.9455 -1.0734 0.1710 C.2 1 UNK 0.2339 149 N24 -32.8968 0.0941 0.8421 N.am 1 UNK -0.3025 150 C88 -33.3299 -2.2845 0.9752 C.3 1 UNK 0.0995 151 C89 -32.3261 -2.4841 2.1310 C.3 1 UNK -0.0231 152 C90 -30.9642 -2.9778 1.6036 C.3 1 UNK -0.0201 153 C91 -30.9906 -4.5117 1.4638 C.3 1 UNK 0.0646 154 N25 -29.8429 -4.9534 0.6934 N.pl3 1 UNK -0.2787 155 C92 -29.9855 -5.5097 -0.4755 C.cat 1 UNK 0.3410 156 N26 -31.1197 -5.6804 -0.9862 N.pl3 1 UNK -0.2919 157 N27 -28.9309 -5.8963 -1.1299 N.pl3 1 UNK -0.2919 158 N28 -31.3126 3.3680 0.4577 N.am 1 UNK -0.3022 159 C93 -36.1901 2.2945 -0.6677 C.3 1 UNK -0.0626 160 C94 -33.7104 1.8949 -0.6552 C.3 1 UNK -0.0236 161 C95 -31.9128 2.3187 1.0528 C.2 1 UNK 0.2340 162 O35 -31.9708 2.1640 2.2623 O.2 1 UNK -0.2738 163 C96 -32.5214 1.3024 0.1287 C.3 1 UNK 0.0996 164 C97 -34.9739 1.9838 0.2241 C.3 1 UNK -0.0446 165 C98 -34.8194 3.0989 1.2754 C.3 1 UNK -0.0626 166 C99 -29.4634 3.7311 2.0338 C.3 1 UNK -0.0007 167 C100 -30.6435 4.3703 1.2717 C.3 1 UNK 0.1034 168 C101 -28.5942 2.9250 1.0740 C.ar 1 UNK -0.0451 169 C102 -26.7819 2.8159 -0.5239 C.ar 1 UNK -0.0615 170 C103 -27.0278 1.4523 -0.7069 C.ar 1 UNK -0.0617 171 C104 -28.0523 0.8231 0.0051 C.ar 1 UNK -0.0615 172 C105 -28.8322 1.5591 0.9004 C.ar 1 UNK -0.0585 173 C106 -27.5644 3.5529 0.3683 C.ar 1 UNK -0.0585 174 C107 -30.1365 5.4812 0.3933 C.2 1 UNK 0.2343 175 N29 -29.3295 6.3912 0.9726 N.am 1 UNK -0.3022 176 O36 -30.4541 5.5210 -0.7847 O.2 1 UNK -0.2738 177 N30 -26.7390 8.6613 -0.1910 N.am 1 UNK -0.3025 178 C108 -30.1935 9.1649 1.4524 C.3 1 UNK -0.0512 179 C109 -31.3553 10.1713 1.3533 C.3 1 UNK -0.0650 180 C110 -27.4908 7.9722 0.6881 C.2 1 UNK 0.2342 181 O37 -27.1551 7.7416 1.8389 O.2 1 UNK -0.2738 182 C111 -28.8110 7.4801 0.1634 C.3 1 UNK 0.1020 183 C112 -29.8506 8.6159 0.0536 C.3 1 UNK -0.0171 184 C113 -29.3313 9.7494 -0.8534 C.3 1 UNK -0.0603 185 C114 -25.1967 10.4918 -0.4994 C.2 1 UNK 0.2340 186 O38 -26.0098 10.9125 -1.3075 O.2 1 UNK -0.2738 187 C115 -25.4640 9.2087 0.2346 C.3 1 UNK 0.0997 188 N31 -24.0403 11.1211 -0.2147 N.am 1 UNK -0.3022 189 C116 -24.3312 8.1886 -0.0021 C.3 1 UNK -0.0209 190 C117 -24.1143 7.9351 -1.5083 C.3 1 UNK -0.0111 191 C118 -23.2187 8.9908 -2.0929 C.2 1 UNK 0.0418 192 O39 -22.0546 9.1122 -1.6257 O.co2 1 UNK -0.5498 193 O40 -23.6800 9.7071 -3.0210 O.co2 1 UNK -0.5498 194 C119 -25.6440 13.6450 0.0808 C.3 1 UNK -0.0201 195 C120 -26.4799 14.4579 -0.6897 C.3 1 UNK 0.0060 196 N32 -27.7491 14.1705 -0.3281 N.4 1 UNK -0.3604 197 C121 -27.7657 13.2306 0.6347 C.3 1 UNK 0.0467 198 C122 -26.4524 12.8953 0.9316 C.3 1 UNK 0.0029 199 C123 -26.1343 11.9580 1.9156 C.3 1 UNK -0.0523 200 C124 -28.8396 12.6233 1.2869 C.3 1 UNK -0.0378 201 C125 -28.5325 11.6591 2.2544 C.3 1 UNK -0.0598 202 C126 -27.2054 11.3310 2.5620 C.3 1 UNK -0.0611 203 O41 -22.2084 12.2486 -2.6418 O.2 1 UNK -0.2738 204 C127 -22.3632 12.4111 -1.4421 C.2 1 UNK 0.2343 205 N33 -21.3465 12.6345 -0.5846 N.am 1 UNK -0.3025 206 C128 -23.7589 12.3709 -0.8930 C.3 1 UNK 0.1034 207 C129 -24.1233 13.5810 -0.0126 C.3 1 UNK 0.0013 208 N34 -17.6875 12.9693 -0.4856 N.am 1 UNK -0.3025 209 C130 -19.5369 16.3839 -2.3104 C.3 1 UNK -0.0626 210 C131 -19.8668 13.9019 -2.1046 C.3 1 UNK -0.0236 211 C132 -18.9542 12.8522 -0.0405 C.2 1 UNK 0.2340 212 O42 -19.2705 12.8575 1.1384 O.2 1 UNK -0.2738 213 C133 -19.9960 12.7217 -1.1172 C.3 1 UNK 0.0996 214 C134 -20.0216 15.2553 -1.3823 C.3 1 UNK -0.0446 215 C135 -21.4969 15.4984 -1.0120 C.3 1 UNK -0.0626 216 N35 -14.2968 13.9424 0.4913 N.am 1 UNK -0.3020 217 C136 -16.2684 11.8156 1.1626 C.3 1 UNK -0.0258 218 C137 -15.9099 10.7349 0.1253 C.3 1 UNK -0.0461 219 C138 -15.5407 9.4319 0.8582 C.3 1 UNK -0.0126 220 C139 -15.1847 8.3408 -0.1691 C.3 1 UNK -0.0354 221 N36 -13.9132 8.6759 -0.8275 N.4 1 UNK 0.2185 222 C140 -15.3860 13.6784 -0.2582 C.2 1 UNK 0.2340 223 O43 -15.4228 13.8513 -1.4664 O.2 1 UNK -0.2738 224 C141 -16.5978 13.1475 0.4589 C.3 1 UNK 0.0994 225 N37 -10.7208 14.6725 0.1148 N.am 1 UNK -0.3052 226 C142 -13.3405 15.9504 -0.5378 C.3 1 UNK 0.0506 227 N38 -12.6017 15.7359 -2.8418 N.am 1 UNK -0.3293 228 C143 -12.4191 16.3427 -1.6555 C.2 1 UNK 0.2127 229 O44 -11.5522 17.1792 -1.4635 O.2 1 UNK -0.2760 230 C144 -11.8901 14.3519 0.7032 C.2 1 UNK 0.2342 231 O45 -11.9884 13.9832 1.8628 O.2 1 UNK -0.2738 232 C145 -13.1127 14.4726 -0.1636 C.3 1 UNK 0.1076 233 N39 -7.1474 15.0611 0.4866 N.am 1 UNK -0.3054 234 C146 -8.4183 15.4148 0.2122 C.2 1 UNK 0.2306 235 O46 -8.7181 16.3296 -0.5390 O.2 1 UNK -0.2741 236 C147 -9.4946 14.6143 0.8897 C.3 1 UNK 0.0882 237 O47 -4.2567 16.2844 1.2724 O.2 1 UNK -0.2739 238 C148 -4.7629 15.4558 0.5335 C.2 1 UNK 0.2334 239 N40 -4.2055 14.2488 0.2945 N.am 1 UNK -0.2886 240 C149 -6.0632 15.7952 -0.1412 C.3 1 UNK 0.0884 241 C150 -2.9553 13.8800 0.9297 C.3 1 UNK 0.1023 242 C151 -2.8825 12.3711 0.6237 C.3 1 UNK -0.0243 243 C152 -1.7845 14.5633 0.2775 C.2 1 UNK 0.2342 244 C153 -3.9326 12.0682 -0.4681 C.3 1 UNK -0.0350 245 O48 -1.9641 15.3959 -0.5972 O.2 1 UNK -0.2738 246 N41 -0.5651 14.1965 0.7195 N.am 1 UNK -0.3006 247 C154 -4.8508 13.3001 -0.5881 C.3 1 UNK 0.0156 248 C155 1.8543 14.0345 0.5110 C.2 1 UNK 0.2363 249 C156 0.6193 14.8076 0.1385 C.3 1 UNK 0.1226 250 C157 0.7501 16.2726 0.6004 C.3 1 UNK 0.0711 251 N42 3.0049 14.4248 -0.0728 N.am 1 UNK -0.3005 252 O49 1.7798 13.1074 1.3021 O.2 1 UNK -0.2737 253 O50 0.7817 16.3343 2.0289 O.3 1 UNK -0.3927 254 C158 5.4463 14.4804 -0.1972 C.2 1 UNK 0.2360 255 C159 4.2308 13.7051 0.2326 C.3 1 UNK 0.1226 256 C160 4.2207 12.3180 -0.4405 C.3 1 UNK 0.0711 257 N43 6.6379 13.9664 0.1668 N.am 1 UNK -0.3051 258 O51 5.3220 15.5134 -0.8360 O.2 1 UNK -0.2737 259 O52 4.0553 12.4607 -1.8542 O.3 1 UNK -0.3927 260 N44 10.2384 14.2295 -0.0505 N.am 1 UNK -0.3030 261 C161 9.0328 14.1029 0.5395 C.2 1 UNK 0.2308 262 O53 8.8655 13.5677 1.6240 O.2 1 UNK -0.2741 263 C162 7.8558 14.6643 -0.2080 C.3 1 UNK 0.0882 264 O54 12.6995 15.0811 -0.7771 O.2 1 UNK -0.2736 265 C163 12.6574 14.4646 0.2755 C.2 1 UNK 0.2362 266 N45 13.6855 14.4428 1.1517 N.am 1 UNK -0.2884 267 C164 11.4088 13.7027 0.6312 C.3 1 UNK 0.0968 268 C165 11.5925 12.2031 0.3327 C.3 1 UNK -0.0381 269 C166 14.8972 15.1906 0.8820 C.3 1 UNK 0.1025 270 C167 15.5827 15.1796 2.2628 C.3 1 UNK -0.0243 271 C168 14.8815 14.1019 3.1189 C.3 1 UNK -0.0350 272 C169 13.5839 13.7008 2.3904 C.3 1 UNK 0.0156 273 C170 15.7936 14.4802 -0.0974 C.2 1 UNK 0.2367 274 O55 15.4795 13.3715 -0.5003 O.2 1 UNK -0.2735 275 N46 16.9223 15.1102 -0.4921 N.am 1 UNK -0.2884 276 C171 17.8351 14.4700 -1.4177 C.3 1 UNK 0.1023 277 C172 18.7292 15.6569 -1.8298 C.3 1 UNK -0.0243 278 C173 18.5024 16.7903 -0.8054 C.3 1 UNK -0.0350 279 C174 17.2370 16.4358 -0.0015 C.3 1 UNK 0.0156 280 C175 18.6860 13.4528 -0.7077 C.2 1 UNK 0.2342 281 O56 18.3735 13.0550 0.4035 O.2 1 UNK -0.2738 282 N47 19.7837 13.0342 -1.3667 N.am 1 UNK -0.3006 283 C176 22.0905 12.3250 -1.0605 C.2 1 UNK 0.2362 284 C177 20.6484 12.0504 -0.7401 C.3 1 UNK 0.1226 285 C178 20.2515 10.6353 -1.2035 C.3 1 UNK 0.0711 286 N48 22.9978 11.5669 -0.4135 N.am 1 UNK -0.3024 287 O57 22.3847 13.1959 -1.8638 O.2 1 UNK -0.2737 288 O58 20.3622 10.5415 -2.6269 O.3 1 UNK -0.3927 289 N49 26.5435 10.6688 -0.4207 N.am 1 UNK -0.3025 290 C179 24.8513 13.0959 0.0330 C.3 1 UNK -0.0258 291 C180 26.2026 13.5826 -0.5267 C.3 1 UNK -0.0461 292 C181 27.3365 13.2220 0.4521 C.3 1 UNK -0.0126 293 C182 28.6960 13.5634 -0.1844 C.3 1 UNK -0.0354 294 N50 29.7805 13.0260 0.6504 N.4 1 UNK 0.2185 295 C183 25.2249 10.6308 -0.1452 C.2 1 UNK 0.2339 296 O59 24.6888 9.7307 0.4815 O.2 1 UNK -0.2738 297 C184 24.4130 11.7886 -0.6594 C.3 1 UNK 0.0994 298 N51 29.7753 9.0207 0.0064 N.am 1 UNK -0.3025 299 C185 27.4370 9.7077 1.6335 C.3 1 UNK -0.0258 300 C186 27.6249 8.3002 2.2313 C.3 1 UNK -0.0461 301 C187 29.1070 8.0793 2.5882 C.3 1 UNK -0.0126 302 C188 29.3074 6.6492 3.1223 C.3 1 UNK -0.0354 303 N52 30.7325 6.4300 3.4043 N.4 1 UNK 0.2185 304 C189 28.8199 9.8689 -0.4224 C.2 1 UNK 0.2339 305 O60 29.0417 10.7953 -1.1859 O.2 1 UNK -0.2738 306 C190 27.4257 9.6339 0.0928 C.3 1 UNK 0.0994 307 N53 33.2198 7.9722 -0.5690 N.am 1 UNK -0.3025 308 C191 31.6707 10.5233 0.2999 C.3 1 UNK -0.0258 309 C192 33.0936 10.8801 -0.1705 C.3 1 UNK -0.0461 310 C193 34.1150 10.3316 0.8434 C.3 1 UNK -0.0126 311 C194 35.5432 10.6032 0.3368 C.3 1 UNK -0.0354 312 N54 36.5109 10.0484 1.2932 N.4 1 UNK 0.2185 313 C195 31.9972 8.0537 -0.0079 C.2 1 UNK 0.2339 314 O61 31.5606 7.2204 0.7701 O.2 1 UNK -0.2738 315 C196 31.1561 9.2419 -0.3886 C.3 1 UNK 0.0994 316 N55 36.4383 6.3621 -0.0053 N.am 1 UNK -0.3025 317 C197 33.5796 5.5688 -0.9136 C.3 1 UNK -0.0258 318 C198 34.1707 4.3219 -0.2288 C.3 1 UNK -0.0461 319 C199 35.4362 3.8692 -0.9805 C.3 1 UNK -0.0126 320 C200 36.0741 2.6774 -0.2441 C.3 1 UNK -0.0354 321 N56 37.2638 2.2318 -0.9834 N.4 1 UNK 0.2185 322 C201 35.5083 7.1429 -0.5887 C.2 1 UNK 0.2339 323 O62 35.7754 8.0447 -1.3670 O.2 1 UNK -0.2738 324 C202 34.0794 6.8536 -0.2227 C.3 1 UNK 0.0994 325 N57 39.8354 5.2476 -0.5947 N.am 1 UNK -0.3025 326 C203 38.3453 7.8286 0.4535 C.3 1 UNK -0.0258 327 C204 39.7807 8.1920 0.0278 C.3 1 UNK -0.0461 328 C205 40.7819 7.4900 0.9637 C.3 1 UNK -0.0126 329 C206 42.2077 7.6545 0.4082 C.3 1 UNK -0.0354 330 N58 43.1054 6.7036 1.0790 N.4 1 UNK 0.2185 331 C207 38.6538 5.3688 0.0405 C.2 1 UNK 0.2339 332 O63 38.2353 4.5579 0.8514 O.2 1 UNK -0.2738 333 C208 37.8408 6.5847 -0.3071 C.3 1 UNK 0.0994 334 N59 43.0412 3.5111 -0.3721 N.am 1 UNK -0.3278 335 C209 40.1378 2.8388 -0.9458 C.3 1 UNK -0.0258 336 C210 40.4975 1.6129 -0.0875 C.3 1 UNK -0.0461 337 C211 39.8903 0.3541 -0.7327 C.3 1 UNK -0.0126 338 C212 40.2561 -0.8846 0.1051 C.3 1 UNK -0.0354 339 N60 39.7045 -2.0852 -0.5390 N.4 1 UNK 0.2185 340 C213 42.0897 4.3684 -0.7827 C.2 1 UNK 0.2308 341 O64 42.3267 5.3137 -1.5171 O.2 1 UNK -0.2740 342 C214 40.6927 4.1162 -0.2891 C.3 1 UNK 0.0992 343 H 26.2134 -14.6912 0.6449 H 1 UNK 0.0388 344 H1 25.5700 -15.7444 1.8838 H 1 UNK 0.0388 345 H2 24.2815 -16.9546 0.2022 H 1 UNK 0.0952 346 H3 26.5262 -18.3919 1.8683 H 1 UNK 0.0848 347 H4 25.3179 -14.9295 -1.6556 H 1 UNK 0.2002 348 H5 24.1893 -16.0956 -2.0310 H 1 UNK 0.2002 349 H6 25.7478 -16.5387 -1.6445 H 1 UNK 0.2002 350 H7 28.0511 -15.7004 -0.8876 H 1 UNK 0.1665 351 H8 29.5692 -17.7318 -0.9411 H 1 UNK 0.1027 352 H9 22.3002 -15.9759 -1.0906 H 1 UNK 0.1494 353 H10 19.4210 -15.7225 0.8799 H 1 UNK 0.1495 354 H11 21.4402 -13.3865 -0.7208 H 1 UNK 0.0558 355 H12 21.0618 -14.1846 0.7820 H 1 UNK 0.0558 356 H13 18.2405 -16.5720 -1.6528 H 1 UNK 0.0595 357 H14 15.6820 -16.8067 -1.4881 H 1 UNK 0.1492 358 H15 16.7526 -17.9029 -0.0127 H 1 UNK 0.0291 359 H16 17.8579 -17.3521 1.2282 H 1 UNK 0.0291 360 H17 18.7159 -18.8347 -1.2568 H 1 UNK 0.0325 361 H18 18.4574 -19.5904 0.3091 H 1 UNK 0.0325 362 H19 12.3442 -14.5708 0.0387 H 1 UNK 0.1496 363 H20 14.5574 -14.4499 -2.0910 H 1 UNK 0.0558 364 H21 14.5294 -14.3968 -0.3402 H 1 UNK 0.0558 365 H22 8.6183 -16.9105 0.0025 H 1 UNK 0.1495 366 H23 10.9727 -16.8133 -1.2433 H 1 UNK 0.0621 367 H24 10.1524 -17.6169 0.9771 H 1 UNK 0.0614 368 H25 12.1966 -15.8949 1.9736 H 1 UNK 0.2099 369 H26 13.1514 -17.6989 0.6271 H 1 UNK 0.0255 370 H27 12.0118 -18.7715 -0.1502 H 1 UNK 0.0255 371 H28 12.2130 -18.8193 1.5848 H 1 UNK 0.0255 372 H29 8.4015 -13.6320 1.1851 H 1 UNK 0.0336 373 H30 7.4496 -14.7771 2.1063 H 1 UNK 0.0336 374 H31 7.3627 -14.5384 -0.8935 H 1 UNK 0.0598 375 H32 3.5237 -12.4895 2.8985 H 1 UNK 0.0618 376 H33 3.1558 -11.0750 0.9575 H 1 UNK 0.0618 377 H34 4.8535 -10.9286 -0.7745 H 1 UNK 0.0618 378 H35 6.8528 -12.3016 -0.6354 H 1 UNK 0.0620 379 H36 5.5396 -13.8377 3.0519 H 1 UNK 0.0620 380 H37 5.0140 -14.4406 0.2695 H 1 UNK 0.1496 381 H38 1.3332 -16.7451 0.5035 H 1 UNK 0.1496 382 H39 3.8922 -17.0511 -0.3023 H 1 UNK 0.0621 383 H40 2.6713 -17.1559 1.8415 H 1 UNK 0.0614 384 H41 4.4609 -15.0884 2.6508 H 1 UNK 0.2099 385 H42 5.6633 -17.1881 2.1946 H 1 UNK 0.0255 386 H43 4.6983 -18.5051 1.5723 H 1 UNK 0.0255 387 H44 4.5080 -17.9905 3.2312 H 1 UNK 0.0255 388 H45 0.4608 -14.3990 -0.9636 H 1 UNK 0.0618 389 H46 -0.0783 -14.7256 1.9989 H 1 UNK 0.0580 390 H47 -0.9346 -13.5928 0.9688 H 1 UNK 0.0580 391 H48 -2.1428 -14.2593 -0.5210 H 1 UNK 0.1495 392 H49 1.8760 -13.6164 1.4417 H 1 UNK 0.2095 393 H50 -5.7103 -16.8711 -0.6906 H 1 UNK 0.1495 394 H51 -3.2648 -16.8852 -0.1199 H 1 UNK 0.0598 395 H52 -2.3539 -16.7222 -2.5687 H 1 UNK 0.0348 396 H53 -3.7783 -15.7478 -2.8398 H 1 UNK 0.0348 397 H54 -9.3499 -14.6811 0.3757 H 1 UNK 0.1496 398 H55 -6.0211 -13.5661 3.5326 H 1 UNK 0.0232 399 H56 -7.7458 -13.7674 3.7273 H 1 UNK 0.0232 400 H57 -7.0818 -12.1832 3.4070 H 1 UNK 0.0232 401 H58 -6.0599 -15.3346 1.8474 H 1 UNK 0.0290 402 H59 -7.7997 -15.5099 1.8183 H 1 UNK 0.0290 403 H60 -6.9329 -14.2798 -0.6365 H 1 UNK 0.0594 404 H61 -6.3668 -12.9355 1.1638 H 1 UNK 0.0296 405 H62 -9.2721 -13.5268 1.7462 H 1 UNK 0.0232 406 H63 -8.6097 -13.1634 0.1707 H 1 UNK 0.0232 407 H64 -8.6071 -11.9439 1.4220 H 1 UNK 0.0232 408 H65 -10.5857 -16.2881 -1.5680 H 1 UNK 0.0618 409 H66 -9.8028 -18.2141 -0.3454 H 1 UNK 0.0580 410 H67 -11.5291 -18.0633 -0.0899 H 1 UNK 0.0580 411 H68 -13.0192 -16.5035 -1.1358 H 1 UNK 0.1495 412 H69 -9.4963 -17.1587 1.6947 H 1 UNK 0.2095 413 H70 -16.4657 -14.4548 0.6800 H 1 UNK 0.1495 414 H71 -13.0656 -13.2062 -0.4210 H 1 UNK 0.0288 415 H72 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0.0595 436 H93 -21.1853 -12.6701 -1.8876 H 1 UNK 0.0296 437 H94 -19.8988 -12.3613 -0.7375 H 1 UNK 0.0296 438 H95 -21.1932 -10.6870 0.0670 H 1 UNK 0.0377 439 H96 -22.2139 -11.9153 0.7426 H 1 UNK 0.0377 440 H97 -24.7536 -9.4033 -0.8322 H 1 UNK 0.0340 441 H98 -23.2231 -9.0362 -0.0734 H 1 UNK 0.0340 442 H99 -24.2630 -10.2646 0.6067 H 1 UNK 0.0340 443 H100 -24.9071 -14.4943 -1.5925 H 1 UNK 0.0595 444 H101 -27.3489 -14.1374 -1.3607 H 1 UNK 0.1495 445 H102 -25.6494 -15.3436 1.1875 H 1 UNK 0.0291 446 H103 -24.5058 -16.2565 0.2329 H 1 UNK 0.0291 447 H104 -26.2037 -16.4516 -1.5713 H 1 UNK 0.0325 448 H105 -27.3476 -15.5971 -0.5635 H 1 UNK 0.0325 449 H106 -27.9487 -11.8358 0.3275 H 1 UNK 0.0595 450 H107 -30.1528 -11.3570 0.5895 H 1 UNK 0.1495 451 H108 -28.1629 -11.6626 -2.6743 H 1 UNK 0.0291 452 H109 -26.9784 -10.8252 -1.6824 H 1 UNK 0.0291 453 H110 -28.4598 -9.1290 -1.5885 H 1 UNK 0.0325 454 H111 -29.3866 -10.1402 -0.5093 H 1 UNK 0.0325 455 H112 -32.1691 -12.8267 -0.8018 H 1 UNK 0.0595 456 H113 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140 2 142 142 141 am 143 143 137 1 144 141 143 1 145 143 144 1 146 144 145 1 147 144 146 1 148 148 147 2 149 149 148 am 150 150 142 1 151 148 150 1 152 150 151 1 153 151 152 1 154 152 153 1 155 153 154 1 156 154 155 1 157 155 156 2 158 155 157 1 159 158 161 am 160 164 159 1 161 161 162 2 162 163 149 1 163 163 160 1 164 161 163 1 165 160 164 1 166 164 165 1 167 167 158 1 168 167 166 1 169 174 167 1 170 166 168 1 171 168 172 ar 172 168 173 ar 173 173 169 ar 174 169 170 ar 175 171 170 ar 176 172 171 ar 177 175 174 am 178 174 176 2 179 178 179 1 180 177 180 am 181 180 181 2 182 182 175 1 183 180 182 1 184 183 178 1 185 182 183 1 186 183 184 1 187 185 186 2 188 187 177 1 189 185 187 1 190 188 185 am 191 187 189 1 192 189 190 1 193 190 191 1 194 191 192 ar 195 191 193 ar 196 194 195 1 197 194 198 1 198 207 194 1 199 195 196 1 200 197 196 1 201 198 197 1 202 197 200 1 203 198 199 1 204 199 202 1 205 200 201 1 206 202 201 1 207 204 203 2 208 205 204 am 209 206 188 1 210 204 206 1 211 206 207 1 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87 424 1 432 90 425 1 433 91 426 1 434 91 427 1 435 94 428 1 436 95 429 1 437 96 430 1 438 96 431 1 439 97 432 1 440 97 433 1 441 102 434 1 442 103 435 1 443 104 436 1 444 104 437 1 445 105 438 1 446 105 439 1 447 107 440 1 448 107 441 1 449 107 442 1 450 108 443 1 451 110 444 1 452 111 445 1 453 111 446 1 454 114 447 1 455 114 448 1 456 117 449 1 457 119 450 1 458 120 451 1 459 120 452 1 460 123 453 1 461 123 454 1 462 126 455 1 463 128 456 1 464 129 457 1 465 129 458 1 466 132 459 1 467 132 460 1 468 136 461 1 469 137 462 1 470 139 463 1 471 139 464 1 472 139 465 1 473 142 466 1 474 143 467 1 475 144 468 1 476 145 469 1 477 145 470 1 478 145 471 1 479 146 472 1 480 146 473 1 481 146 474 1 482 149 475 1 483 150 476 1 484 151 477 1 485 151 478 1 486 152 479 1 487 152 480 1 488 153 481 1 489 153 482 1 490 154 483 1 491 156 484 1 492 156 485 1 493 157 486 1 494 157 487 1 495 158 488 1 496 159 489 1 497 159 490 1 498 159 491 1 499 160 492 1 500 160 493 1 501 163 494 1 502 164 495 1 503 165 496 1 504 165 497 1 505 165 498 1 506 166 499 1 507 166 500 1 508 167 501 1 509 169 502 1 510 170 503 1 511 171 504 1 512 172 505 1 513 173 506 1 514 175 507 1 515 177 508 1 516 178 509 1 517 178 510 1 518 179 511 1 519 179 512 1 520 179 513 1 521 182 514 1 522 183 515 1 523 184 516 1 524 184 517 1 525 184 518 1 526 187 519 1 527 188 520 1 528 189 521 1 529 189 522 1 530 190 523 1 531 190 524 1 532 195 525 1 533 196 526 1 534 199 527 1 535 200 528 1 536 201 529 1 537 202 530 1 538 205 531 1 539 206 532 1 540 207 533 1 541 207 534 1 542 208 535 1 543 209 536 1 544 209 537 1 545 209 538 1 546 210 539 1 547 210 540 1 548 213 541 1 549 214 542 1 550 215 543 1 551 215 544 1 552 215 545 1 553 216 546 1 554 217 547 1 555 217 548 1 556 218 549 1 557 218 550 1 558 219 551 1 559 219 552 1 560 220 553 1 561 220 554 1 562 221 555 1 563 221 556 1 564 221 557 1 565 224 558 1 566 225 559 1 567 226 560 1 568 226 561 1 569 227 562 1 570 227 563 1 571 232 564 1 572 233 565 1 573 236 566 1 574 236 567 1 575 240 568 1 576 240 569 1 577 241 570 1 578 242 571 1 579 242 572 1 580 244 573 1 581 244 574 1 582 246 575 1 583 247 576 1 584 247 577 1 585 249 578 1 586 250 579 1 587 250 580 1 588 251 581 1 589 253 582 1 590 255 583 1 591 256 584 1 592 256 585 1 593 257 586 1 594 259 587 1 595 260 588 1 596 263 589 1 597 263 590 1 598 267 591 1 599 268 592 1 600 268 593 1 601 268 594 1 602 269 595 1 603 270 596 1 604 270 597 1 605 271 598 1 606 271 599 1 607 272 600 1 608 272 601 1 609 276 602 1 610 277 603 1 611 277 604 1 612 278 605 1 613 278 606 1 614 279 607 1 615 279 608 1 616 282 609 1 617 284 610 1 618 285 611 1 619 285 612 1 620 286 613 1 621 288 614 1 622 289 615 1 623 290 616 1 624 290 617 1 625 291 618 1 626 291 619 1 627 292 620 1 628 292 621 1 629 293 622 1 630 293 623 1 631 294 624 1 632 294 625 1 633 294 626 1 634 297 627 1 635 298 628 1 636 299 629 1 637 299 630 1 638 300 631 1 639 300 632 1 640 301 633 1 641 301 634 1 642 302 635 1 643 302 636 1 644 303 637 1 645 303 638 1 646 303 639 1 647 306 640 1 648 307 641 1 649 308 642 1 650 308 643 1 651 309 644 1 652 309 645 1 653 310 646 1 654 310 647 1 655 311 648 1 656 311 649 1 657 312 650 1 658 312 651 1 659 312 652 1 660 315 653 1 661 316 654 1 662 317 655 1 663 317 656 1 664 318 657 1 665 318 658 1 666 319 659 1 667 319 660 1 668 320 661 1 669 320 662 1 670 321 663 1 671 321 664 1 672 321 665 1 673 324 666 1 674 325 667 1 675 326 668 1 676 326 669 1 677 327 670 1 678 327 671 1 679 328 672 1 680 328 673 1 681 329 674 1 682 329 675 1 683 330 676 1 684 330 677 1 685 330 678 1 686 333 679 1 687 334 680 1 688 334 681 1 689 335 682 1 690 335 683 1 691 336 684 1 692 336 685 1 693 337 686 1 694 337 687 1 695 338 688 1 696 338 689 1 697 339 690 1 698 339 691 1 699 339 692 1 700 342 693 1 @MOLECULE FDBD01770 31 29 0 0 0 SMALL USER_CHARGES @ATOM 1 Sr -0.4108 7.4334 -0.0001 Sr 1 UNK 0.0000 2 Sr1 2.6529 7.4343 -0.0005 Sr 1 UNK 0.0000 3 O -2.1446 2.8277 -1.4225 O.co2 1 UNK -0.5000 4 C -2.4066 1.7457 -0.8328 C.2 1 UNK 0.0000 5 O1 -3.2792 0.9239 -1.2206 O.co2 1 UNK -0.5000 6 C1 -1.6313 1.4159 0.4088 C.3 1 UNK 0.0000 7 N -0.4313 0.6879 0.0400 N.pl3 1 UNK 0.0000 8 C2 0.7822 1.4412 -0.2169 C.3 1 UNK 0.0000 9 C3 1.4965 1.6821 1.0808 C.2 1 UNK 0.0000 10 O2 2.0698 0.7050 1.6324 O.co2 1 UNK -0.5000 11 O3 1.4852 2.8504 1.5518 O.co2 1 UNK -0.5000 12 C4 -0.4620 -0.6644 -0.0493 C.ar 1 UNK 0.0000 13 C5 0.6163 -1.4612 -0.4559 C.ar 1 UNK 0.0000 14 C6 1.9209 -0.9950 -0.8501 C.1 1 UNK 0.0000 15 N1 2.9701 -0.6210 -1.1655 N.1 1 UNK 0.0000 16 C7 0.2793 -2.8222 -0.4391 C.ar 1 UNK 0.0000 17 C8 1.2466 -3.9356 -0.8276 C.3 1 UNK 0.0000 18 C9 2.0849 -4.2797 0.3679 C.2 1 UNK 0.0000 19 O4 3.1527 -3.6350 0.5458 O.co2 1 UNK -0.5000 20 O5 1.6774 -5.1953 1.1313 O.co2 1 UNK -0.5000 21 C10 -1.0406 -3.0224 -0.0243 C.ar 1 UNK 0.0000 22 S -1.8304 -1.5778 0.3263 S.2 1 UNK 0.0000 23 C11 -1.7056 -4.3738 0.1044 C.2 1 UNK 0.0000 24 O6 -2.9050 -4.4192 0.4885 O.co2 1 UNK -0.5000 25 O7 -1.0501 -5.4137 -0.1727 O.co2 1 UNK -0.5000 26 H -2.2319 0.8120 1.0564 H 1 UNK 0.0000 27 H1 -1.3634 2.3186 0.9169 H 1 UNK 0.0000 28 H2 0.5328 2.3790 -0.6677 H 1 UNK 0.0000 29 H3 1.4155 0.8885 -0.8790 H 1 UNK 0.0000 30 H4 1.8766 -3.6035 -1.6262 H 1 UNK 0.0000 31 H5 0.7012 -4.7971 -1.1520 H 1 UNK 0.0000 @BOND 1 3 4 ar 2 4 5 ar 3 4 6 1 4 6 7 1 5 7 8 1 6 7 12 1 7 8 9 1 8 9 10 ar 9 9 11 ar 10 12 13 ar 11 12 22 ar 12 13 14 1 13 13 16 ar 14 14 15 3 15 16 17 1 16 16 21 ar 17 17 18 1 18 18 19 ar 19 18 20 ar 20 21 22 ar 21 21 23 1 22 23 24 ar 23 23 25 ar 24 6 26 1 25 6 27 1 26 8 28 1 27 8 29 1 28 17 30 1 29 17 31 1 @MOLECULE FDBD01771 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.3880 -2.2366 -0.4872 S.3 1 UNK 0.0425 2 S1 -5.4046 -2.1587 -0.5429 S.3 1 UNK 0.0425 3 O 5.2092 -0.6820 0.0180 O.3 1 UNK -0.3605 4 O1 -4.1608 -2.4457 0.4936 O.3 1 UNK -0.3605 5 O2 7.0039 -2.4677 -0.4750 O.3 1 UNK -0.2589 6 O3 -6.4438 -3.3841 -0.2544 O.3 1 UNK -0.2589 7 O4 4.8028 -3.1244 0.5007 O.2 1 UNK -0.3360 8 O5 4.9514 -2.3034 -1.8698 O.2 1 UNK -0.3360 9 O6 -6.0591 -0.9200 -0.1636 O.2 1 UNK -0.3360 10 O7 -4.9004 -2.3274 -1.8934 O.2 1 UNK -0.3360 11 N -0.9387 2.5002 -1.0241 N.ar 1 UNK -0.2589 12 C 0.0101 1.3346 0.8739 C.3 1 UNK 0.0513 13 C1 1.3840 0.8014 0.6476 C.ar 1 UNK -0.0339 14 C2 -1.1326 0.2990 0.7695 C.ar 1 UNK -0.0339 15 C3 -0.3217 2.6553 0.1426 C.ar 1 UNK 0.0530 16 C4 2.0729 0.1834 1.6910 C.ar 1 UNK -0.0541 17 C5 -2.2077 0.4416 1.6039 C.ar 1 UNK -0.0541 18 C6 1.9804 0.9210 -0.6078 C.ar 1 UNK -0.0541 19 C7 -1.0080 -0.7052 -0.1518 C.ar 1 UNK -0.0541 20 C8 0.0422 3.8160 0.7511 C.ar 1 UNK -0.0395 21 C9 3.3583 -0.3150 1.4794 C.ar 1 UNK -0.0168 22 C10 -3.2387 -0.4931 1.5098 C.ar 1 UNK -0.0168 23 C11 3.2659 0.4224 -0.8196 C.ar 1 UNK -0.0168 24 C12 -2.0391 -1.6399 -0.2460 C.ar 1 UNK -0.0168 25 C13 3.9549 -0.1957 0.2240 C.ar 1 UNK 0.1547 26 C14 -3.1546 -1.5339 0.5849 C.ar 1 UNK 0.1547 27 C15 -0.2706 4.9856 0.0671 C.ar 1 UNK -0.0586 28 C16 -1.2265 3.6583 -1.6596 C.ar 1 UNK 0.0279 29 C17 -0.9170 4.9138 -1.1619 C.ar 1 UNK -0.0436 30 H 0.0588 1.5939 1.9109 H 1 UNK 0.0461 31 H1 1.6316 0.0949 2.6197 H 1 UNK 0.0622 32 H2 -2.2543 1.2176 2.2826 H 1 UNK 0.0622 33 H3 1.4706 1.3783 -1.3798 H 1 UNK 0.0622 34 H4 -0.1759 -0.7691 -0.7589 H 1 UNK 0.0622 35 H5 0.5214 3.8280 1.6650 H 1 UNK 0.0636 36 H6 3.8681 -0.7721 2.2516 H 1 UNK 0.0655 37 H7 -4.0639 -0.4146 2.1246 H 1 UNK 0.0655 38 H8 3.7072 0.5108 -1.7483 H 1 UNK 0.0655 39 H9 -1.9767 -2.4098 -0.9304 H 1 UNK 0.0655 40 H10 -0.0240 5.9032 0.4700 H 1 UNK 0.0619 41 H11 -1.7063 3.6038 -2.5717 H 1 UNK 0.0829 42 H12 -1.1586 5.7688 -1.6869 H 1 UNK 0.0633 @BOND 1 1 3 1 2 1 5 1 3 1 7 2 4 1 8 2 5 2 4 1 6 2 6 1 7 2 9 2 8 2 10 2 9 3 25 1 10 4 26 1 11 11 15 ar 12 11 28 ar 13 12 13 1 14 12 14 1 15 12 15 1 16 13 16 ar 17 13 18 ar 18 14 17 ar 19 14 19 ar 20 15 20 ar 21 16 21 ar 22 17 22 ar 23 18 23 ar 24 19 24 ar 25 20 27 ar 26 21 25 ar 27 22 26 ar 28 23 25 ar 29 24 26 ar 30 27 29 ar 31 28 29 ar 32 12 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 21 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 27 40 1 43 28 41 1 44 29 42 1 @MOLECULE FDBD01772 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5314 0.0473 0.2492 O.co2 1 UNK -0.5495 2 O1 1.9610 -0.0884 -1.3846 O.co2 1 UNK -0.5495 3 C -0.1699 0.0141 0.4888 C.ar 1 UNK -0.0419 4 C1 1.2511 0.0238 0.9422 C.3 1 UNK 0.0120 5 C2 -0.8312 1.2170 0.2412 C.ar 1 UNK -0.0582 6 C3 -0.8375 -1.1978 0.3128 C.ar 1 UNK -0.0582 7 C4 -2.1602 1.2080 -0.1823 C.ar 1 UNK -0.0615 8 C5 -2.1665 -1.2070 -0.1109 C.ar 1 UNK -0.0615 9 C6 -2.8278 -0.0040 -0.3584 C.ar 1 UNK -0.0617 10 C7 2.2494 -0.0130 -0.1981 C.2 1 UNK 0.0460 11 H 1.4144 -0.8321 1.5632 H 1 UNK 0.0373 12 H1 1.4076 0.9423 1.4683 H 1 UNK 0.0373 13 H2 -0.3372 2.1137 0.3713 H 1 UNK 0.0620 14 H3 -0.3482 -2.0878 0.4961 H 1 UNK 0.0620 15 H4 -2.6495 2.0980 -0.3653 H 1 UNK 0.0618 16 H5 -2.6604 -2.1037 -0.2412 H 1 UNK 0.0618 17 H6 -3.8110 -0.0107 -0.6718 H 1 UNK 0.0618 @BOND 1 1 10 ar 2 2 10 ar 3 3 4 1 4 3 5 ar 5 3 6 ar 6 4 10 1 7 5 7 ar 8 6 8 ar 9 7 9 ar 10 8 9 ar 11 4 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBD01773 78 81 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9032 -2.1503 0.7657 O.2 1 UNK -0.2694 2 O1 -2.7755 5.0669 0.2104 O.3 1 UNK -0.4945 3 O2 -6.3144 -1.3896 2.2276 O.2 1 UNK -0.2704 4 O3 -4.3241 1.3335 -0.4249 O.co2 1 UNK -0.5445 5 O4 -4.7948 3.5169 -0.8464 O.co2 1 UNK -0.5445 6 N 0.9381 -0.0476 -0.2044 N.am 1 UNK -0.2784 7 N1 0.9125 -2.4212 -2.3287 N.4 1 UNK 0.2276 8 N2 4.0412 0.4248 0.3455 N.4 1 UNK -0.2393 9 N3 3.2850 -0.9700 1.8997 N.4 1 UNK -0.2453 10 N4 -7.1750 -1.4514 0.1029 N.am 1 UNK -0.3253 11 C 1.6314 0.6067 0.8979 C.3 1 UNK 0.1246 12 C1 -0.1240 -1.9750 -1.3965 C.3 1 UNK 0.0574 13 C2 -1.0049 -3.1801 -1.0187 C.3 1 UNK 0.0246 14 C3 0.6208 -1.4096 -0.1822 C.2 1 UNK 0.2650 15 C4 0.5966 0.8125 -1.3329 C.3 1 UNK 0.0408 16 C5 -2.3558 -2.7640 -0.4827 C.3 1 UNK -0.0357 17 C6 2.9996 -0.0153 1.0780 C.3 1 UNK 0.2762 18 C7 0.7909 0.5627 2.1695 C.3 1 UNK -0.0351 19 C8 -0.3080 1.9438 -0.9223 C.3 1 UNK -0.0292 20 C9 -2.5139 -2.5547 0.8791 C.3 1 UNK -0.0461 21 C10 -3.4163 -2.6005 -1.3615 C.3 1 UNK -0.0461 22 C11 5.1173 -0.3232 0.7326 C.3 1 UNK 0.1724 23 C12 -3.7612 -2.1734 1.3737 C.3 1 UNK -0.0464 24 C13 -4.6636 -2.2191 -0.8669 C.3 1 UNK -0.0464 25 C14 -4.8360 -2.0054 0.5007 C.3 1 UNK 0.0370 26 C15 -1.6840 1.7702 -0.9674 C.3 1 UNK -0.0447 27 C16 0.2482 3.1446 -0.5042 C.3 1 UNK -0.0536 28 C17 -1.3789 -2.7273 1.8350 C.3 1 UNK -0.0394 29 C18 -3.2578 -2.8241 -2.8299 C.3 1 UNK -0.0394 30 C19 4.6260 -1.1764 1.6927 C.3 1 UNK 0.1365 31 C20 -2.5212 2.8188 -0.5865 C.3 1 UNK 0.0393 32 C21 6.4362 -0.1595 0.1807 C.3 1 UNK 0.0250 33 C22 -0.5890 4.1931 -0.1231 C.3 1 UNK -0.0190 34 C23 -1.9737 4.0303 -0.1642 C.3 1 UNK 0.1289 35 C24 -6.1357 -1.6052 1.0159 C.2 1 UNK 0.2415 36 C25 6.5960 0.2766 -1.1364 C.3 1 UNK -0.0505 37 C26 7.5616 -0.4365 0.9601 C.3 1 UNK -0.0505 38 C27 -3.9640 2.6285 -0.6367 C.2 1 UNK 0.0752 39 C28 7.8744 0.4347 -1.6715 C.3 1 UNK -0.0611 40 C29 8.8401 -0.2783 0.4251 C.3 1 UNK -0.0611 41 C30 8.9965 0.1572 -0.8908 C.3 1 UNK -0.0617 42 C31 -3.1438 5.1361 1.5862 C.3 1 UNK 0.0788 43 H 0.4743 -2.8104 -3.1635 H 1 UNK 0.2002 44 H1 1.4871 -3.1357 -1.8817 H 1 UNK 0.2002 45 H2 1.4985 -1.6284 -2.5905 H 1 UNK 0.2002 46 H3 4.0294 1.1399 -0.3311 H 1 UNK 0.3111 47 H4 2.6847 -1.4375 2.5245 H 1 UNK 0.3105 48 H5 -8.0687 -1.1815 0.4153 H 1 UNK 0.1453 49 H6 -7.0164 -1.6126 -0.8553 H 1 UNK 0.1453 50 H7 1.7747 1.6421 0.6690 H 1 UNK 0.0624 51 H8 -0.7693 -1.2296 -1.8123 H 1 UNK 0.0952 52 H9 -0.4998 -3.7528 -0.2691 H 1 UNK 0.0373 53 H10 -1.1700 -3.7534 -1.9069 H 1 UNK 0.0373 54 H11 0.1006 0.2257 -2.0775 H 1 UNK 0.0514 55 H12 1.5028 1.2341 -1.7149 H 1 UNK 0.0514 56 H13 0.6158 -0.4560 2.4462 H 1 UNK 0.0253 57 H14 -0.1452 1.0509 1.9954 H 1 UNK 0.0253 58 H15 1.3123 1.0622 2.9591 H 1 UNK 0.0253 59 H16 -3.8888 -2.0156 2.3856 H 1 UNK 0.0628 60 H17 -5.4589 -2.0950 -1.5128 H 1 UNK 0.0628 61 H18 -2.0848 0.8722 -1.2803 H 1 UNK 0.0628 62 H19 1.2732 3.2608 -0.4755 H 1 UNK 0.0622 63 H20 -0.5010 -3.0192 1.2974 H 1 UNK 0.0278 64 H21 -1.6269 -3.4834 2.5504 H 1 UNK 0.0278 65 H22 -1.1958 -1.8030 2.3419 H 1 UNK 0.0278 66 H23 -2.2482 -3.1092 -3.0403 H 1 UNK 0.0278 67 H24 -3.4904 -1.9215 -3.3553 H 1 UNK 0.0278 68 H25 -3.9212 -3.6018 -3.1459 H 1 UNK 0.0278 69 H26 5.1918 -1.8801 2.1924 H 1 UNK 0.1124 70 H27 -0.1839 5.0894 0.1893 H 1 UNK 0.0654 71 H28 5.7665 0.4823 -1.7149 H 1 UNK 0.0625 72 H29 7.4471 -0.7589 1.9337 H 1 UNK 0.0625 73 H30 7.9900 0.7570 -2.6450 H 1 UNK 0.0618 74 H31 9.6702 -0.4835 1.0028 H 1 UNK 0.0618 75 H32 9.9423 0.2741 -1.2867 H 1 UNK 0.0618 76 H33 -3.7692 5.9896 1.7455 H 1 UNK 0.0660 77 H34 -2.2628 5.2223 2.1874 H 1 UNK 0.0660 78 H35 -3.6757 4.2484 1.8581 H 1 UNK 0.0660 @BOND 1 1 14 2 2 2 34 1 3 2 42 1 4 3 35 2 5 4 38 ar 6 5 38 ar 7 6 11 1 8 6 14 am 9 6 15 1 10 7 12 1 11 8 17 1 12 8 22 1 13 9 17 1 14 9 30 1 15 10 35 am 16 11 17 1 17 11 18 1 18 12 13 1 19 12 14 1 20 13 16 1 21 15 19 1 22 16 20 1 23 16 21 1 24 19 26 1 25 19 27 1 26 20 23 1 27 20 28 1 28 21 24 1 29 21 29 1 30 22 30 1 31 22 32 1 32 23 25 1 33 24 25 1 34 25 35 1 35 26 31 1 36 27 33 1 37 31 34 1 38 31 38 1 39 32 36 1 40 32 37 1 41 33 34 1 42 36 39 1 43 37 40 1 44 39 41 1 45 40 41 1 46 7 43 1 47 7 44 1 48 7 45 1 49 8 46 1 50 9 47 1 51 10 48 1 52 10 49 1 53 11 50 1 54 12 51 1 55 13 52 1 56 13 53 1 57 15 54 1 58 15 55 1 59 18 56 1 60 18 57 1 61 18 58 1 62 23 59 1 63 24 60 1 64 26 61 1 65 27 62 1 66 28 63 1 67 28 64 1 68 28 65 1 69 29 66 1 70 29 67 1 71 29 68 1 72 30 69 1 73 33 70 1 74 36 71 1 75 37 72 1 76 39 73 1 77 40 74 1 78 41 75 1 79 42 76 1 80 42 77 1 81 42 78 1 @MOLECULE FDBD01774 34 36 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1326 -0.7290 -0.8591 O.3 1 UNK -0.3437 2 O1 3.9114 1.2294 0.1762 O.3 1 UNK -0.3437 3 O2 -0.2369 2.2681 0.4768 O.2 1 UNK -0.2065 4 O3 -4.4018 0.4145 -0.6343 O.2 1 UNK -0.1526 5 N 0.7168 -0.5586 0.6955 N.4 1 UNK -0.1622 6 N1 -2.6386 -1.0369 -0.1887 N.am 1 UNK -0.0525 7 N2 -2.3323 1.3633 -0.0819 N.am 1 UNK -0.0331 8 N3 -0.6025 -2.3182 0.3303 N.4 1 UNK -0.2495 9 C 1.9132 0.1817 1.0178 C.3 1 UNK 0.2035 10 C1 2.7457 0.4907 -0.2116 C.3 1 UNK 0.2198 11 C2 -0.5121 -0.0553 0.3785 C.3 1 UNK 0.4140 12 C3 -1.3000 -1.1525 0.1603 C.3 1 UNK 0.3717 13 C4 4.5445 -0.8100 -0.6657 C.3 1 UNK 0.0743 14 C5 4.9689 0.6299 -0.5699 C.3 1 UNK 0.0743 15 C6 -0.9597 1.2958 0.2767 C.2 1 UNK 0.4954 16 C7 0.6123 -1.9250 0.6533 C.3 1 UNK 0.2511 17 C8 -3.2157 0.2504 -0.3261 C.2 1 UNK 0.6675 18 C9 -3.4376 -2.2356 -0.4111 C.3 1 UNK 0.1458 19 C10 -2.9081 2.6972 -0.2171 C.3 1 UNK 0.1475 20 H -0.9335 -3.2403 0.2332 H 1 UNK 0.1767 21 H1 2.5037 -0.3969 1.6970 H 1 UNK 0.1084 22 H2 1.6156 1.1120 1.4547 H 1 UNK 0.1084 23 H3 2.1662 1.0756 -0.8949 H 1 UNK 0.0977 24 H4 5.0170 -1.2936 -1.4950 H 1 UNK 0.0584 25 H5 4.8148 -1.3825 0.1969 H 1 UNK 0.0584 26 H6 5.9024 0.7218 -0.0551 H 1 UNK 0.0584 27 H7 5.1223 1.0878 -1.5247 H 1 UNK 0.0584 28 H8 1.3936 -2.5696 0.8513 H 1 UNK 0.1600 29 H9 -2.8291 -3.1028 -0.2609 H 1 UNK 0.0990 30 H10 -3.8136 -2.2328 -1.4129 H 1 UNK 0.0990 31 H11 -4.2567 -2.2511 0.2772 H 1 UNK 0.0990 32 H12 -2.1578 3.4320 -0.0121 H 1 UNK 0.0991 33 H13 -3.7156 2.8090 0.4760 H 1 UNK 0.0991 34 H14 -3.2731 2.8287 -1.2143 H 1 UNK 0.0991 @BOND 1 1 10 1 2 1 13 1 3 2 10 1 4 2 14 1 5 3 15 2 6 4 17 2 7 5 9 1 8 5 11 1 9 5 16 1 10 6 12 1 11 6 17 am 12 6 18 1 13 7 15 am 14 7 17 am 15 7 19 1 16 8 12 1 17 8 16 1 18 9 10 1 19 11 12 1 20 11 15 1 21 13 14 1 22 8 20 1 23 9 21 1 24 9 22 1 25 10 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 14 27 1 30 16 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE FDBD01775 54 57 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0783 -0.5840 -1.6753 O.3 1 UNK -0.2196 2 O1 -1.4744 -1.8367 0.8762 O.3 1 UNK -0.3144 3 O2 0.2087 -0.3740 0.1966 O.3 1 UNK -0.3090 4 O3 -1.4026 -1.8635 -1.4826 O.3 1 UNK -0.1989 5 O4 2.0316 0.9289 -0.4218 O.3 1 UNK -0.4347 6 O5 2.5919 -0.1372 1.5450 O.2 1 UNK -0.2508 7 O6 7.6395 -0.8852 0.8859 O.co2 1 UNK -0.5498 8 O7 6.9417 0.2705 -0.9416 O.co2 1 UNK -0.5498 9 C -2.1195 0.1517 -0.4241 C.3 1 UNK 0.1613 10 C1 -3.6213 0.1036 0.0016 C.3 1 UNK -0.0010 11 C2 -1.6774 1.5972 -0.7831 C.3 1 UNK 0.0045 12 C3 -3.9681 1.1533 1.0907 C.3 1 UNK -0.0381 13 C4 -1.1555 -0.4616 0.6243 C.3 1 UNK 0.1986 14 C5 -2.0470 2.6035 0.3186 C.3 1 UNK -0.0466 15 C6 -0.1654 1.6177 -1.1332 C.3 1 UNK 0.0247 16 C7 -4.1030 -1.3038 0.4258 C.3 1 UNK -0.0421 17 C8 -3.5304 2.5534 0.6515 C.3 1 UNK -0.0498 18 C9 -1.9464 -2.4793 -0.3115 C.3 1 UNK 0.2027 19 C10 -3.4864 -2.4843 -0.3313 C.3 1 UNK 0.0043 20 C11 0.6629 0.9573 -0.0208 C.3 1 UNK 0.2101 21 C12 -5.4636 1.1842 1.4293 C.3 1 UNK -0.0621 22 C13 0.3532 3.0177 -1.4754 C.3 1 UNK -0.0564 23 C14 -1.4129 -3.9099 -0.2958 C.3 1 UNK -0.0077 24 C15 2.8975 0.3470 0.4642 C.2 1 UNK 0.3096 25 C16 4.2975 0.4017 -0.1088 C.3 1 UNK 0.0501 26 C17 5.3298 -0.2998 0.7657 C.3 1 UNK -0.0031 27 C18 6.6977 -0.2686 0.1300 C.2 1 UNK 0.0423 28 H -4.1602 0.3595 -0.8867 H 1 UNK 0.0334 29 H1 -2.2173 1.9128 -1.6513 H 1 UNK 0.0336 30 H2 -3.4347 0.8578 1.9699 H 1 UNK 0.0302 31 H3 -1.2775 0.1042 1.5242 H 1 UNK 0.0943 32 H4 -1.7996 3.5895 -0.0152 H 1 UNK 0.0269 33 H5 -1.4982 2.3485 1.2011 H 1 UNK 0.0269 34 H6 -0.0470 1.0392 -2.0255 H 1 UNK 0.0362 35 H7 -5.1629 -1.3428 0.2847 H 1 UNK 0.0271 36 H8 -3.7905 -1.4200 1.4425 H 1 UNK 0.0271 37 H9 -3.7309 3.2435 1.4443 H 1 UNK 0.0268 38 H10 -4.0780 2.8114 -0.2308 H 1 UNK 0.0268 39 H11 -3.8136 -2.4438 -1.3492 H 1 UNK 0.0318 40 H12 -3.8080 -3.3795 0.1587 H 1 UNK 0.0318 41 H13 0.5554 1.5158 0.8855 H 1 UNK 0.1060 42 H14 -6.0194 1.4778 0.5634 H 1 UNK 0.0233 43 H15 -5.6362 1.8857 2.2186 H 1 UNK 0.0233 44 H16 -5.7787 0.2107 1.7421 H 1 UNK 0.0233 45 H17 0.2621 3.6512 -0.6179 H 1 UNK 0.0234 46 H18 -0.2214 3.4237 -2.2815 H 1 UNK 0.0234 47 H19 1.3812 2.9561 -1.7658 H 1 UNK 0.0234 48 H20 -0.3431 -3.8915 -0.2821 H 1 UNK 0.0282 49 H21 -1.7496 -4.4257 -1.1707 H 1 UNK 0.0282 50 H22 -1.7721 -4.4150 0.5764 H 1 UNK 0.0282 51 H23 4.5821 1.4277 -0.2149 H 1 UNK 0.0381 52 H24 4.2772 -0.1081 -1.0493 H 1 UNK 0.0381 53 H25 5.0336 -1.3184 0.9059 H 1 UNK 0.0330 54 H26 5.3814 0.2116 1.7041 H 1 UNK 0.0330 @BOND 1 1 4 1 2 1 9 1 3 2 13 1 4 2 18 1 5 3 13 1 6 3 20 1 7 4 18 1 8 5 20 1 9 5 24 1 10 6 24 2 11 7 27 ar 12 8 27 ar 13 9 10 1 14 9 11 1 15 9 13 1 16 10 12 1 17 10 16 1 18 11 14 1 19 11 15 1 20 12 17 1 21 12 21 1 22 14 17 1 23 15 20 1 24 15 22 1 25 16 19 1 26 18 19 1 27 18 23 1 28 24 25 1 29 25 26 1 30 26 27 1 31 10 28 1 32 11 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 26 54 1 @MOLECULE FDBD01776 14 12 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.4674 -0.0871 0.1680 C.2 1 UNK 0.0000 2 C1 -1.2891 0.8389 0.2509 C.3 1 UNK 0.0000 3 C2 1.1917 0.8539 0.5323 C.2 1 UNK 0.0000 4 C3 0.0151 0.0361 0.0824 C.3 1 UNK 0.0000 5 O 1.3664 1.9914 0.0173 O.co2 1 UNK -0.5000 6 S 0.2283 -0.3610 -1.6790 S.3 1 UNK 0.0000 7 Au 1.7283 -2.8327 0.1665 Au 1 UNK 0.0000 8 O1 -2.8394 -0.6669 1.2229 O.co2 1 UNK -0.5000 9 O2 1.9484 0.3578 1.4086 O.co2 1 UNK -0.5000 10 Na 3.1518 0.0958 -1.2231 Na 1 UNK 0.0000 11 O3 -3.0326 -0.2259 -0.9495 O.co2 1 UNK -0.5000 12 H -1.2862 1.3264 1.2034 H 1 UNK 0.0000 13 H1 -1.3579 1.5704 -0.5269 H 1 UNK 0.0000 14 H2 -0.0419 -0.8553 0.6715 H 1 UNK 0.0000 @BOND 1 1 2 1 2 2 4 1 3 4 3 1 4 3 5 ar 5 4 6 1 6 6 7 1 7 1 8 ar 8 3 9 ar 9 1 11 ar 10 2 12 1 11 2 13 1 12 4 14 1 @MOLECULE FDBD01777 23 21 0 0 0 SMALL USER_CHARGES @ATOM 1 N -0.5695 -0.0784 -0.1118 N.4 1 UNK 0.2385 2 O 1.9171 -2.0356 0.1652 O.3 1 UNK -0.3898 3 C -0.4488 -1.4878 0.3006 C.3 1 UNK -0.0071 4 C1 0.8527 -1.7654 1.0810 C.3 1 UNK 0.0841 5 Cl -0.9429 3.3527 -1.1479 Cl 1 UNK -0.1454 6 C2 -1.8552 0.0952 -0.8027 C.3 1 UNK -0.0417 7 C3 0.5130 0.2913 -1.0366 C.3 1 UNK -0.0417 8 C4 -0.5425 0.8093 1.0608 C.3 1 UNK -0.0417 9 H 2.7331 -2.2095 0.6600 H 1 UNK 0.2096 10 H1 -0.4624 -2.1037 -0.5742 H 1 UNK 0.0837 11 H2 -1.2704 -1.7082 0.9496 H 1 UNK 0.0837 12 H3 1.1017 -0.9094 1.6728 H 1 UNK 0.0610 13 H4 0.7096 -2.6137 1.7172 H 1 UNK 0.0610 14 H5 0.3871 3.3527 -1.1479 H 1 UNK 0.1454 15 H6 -1.9602 1.1148 -1.1099 H 1 UNK 0.0778 16 H7 -2.6543 -0.1614 -0.1390 H 1 UNK 0.0778 17 H8 -1.8871 -0.5414 -1.6621 H 1 UNK 0.0778 18 H9 0.4041 1.3170 -1.3213 H 1 UNK 0.0778 19 H10 0.4647 -0.3278 -1.9080 H 1 UNK 0.0778 20 H11 1.4576 0.1536 -0.5532 H 1 UNK 0.0778 21 H12 -0.6312 1.8263 0.7403 H 1 UNK 0.0778 22 H13 0.3813 0.6798 1.5850 H 1 UNK 0.0778 23 H14 -1.3579 0.5675 1.7101 H 1 UNK 0.0778 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 4 2 1 5 3 1 1 6 4 3 1 7 2 9 1 8 3 10 1 9 3 11 1 10 4 12 1 11 4 13 1 12 5 14 1 13 6 15 1 14 6 16 1 15 6 17 1 16 7 18 1 17 7 19 1 18 7 20 1 19 8 21 1 20 8 22 1 21 8 23 1 @MOLECULE FDBD01778 67 70 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.6461 -4.1241 1.3713 S.2 1 UNK -0.0399 2 O -2.5336 -0.8233 -2.2362 O.2 1 UNK -0.2418 3 N -2.2838 0.9507 -0.7445 N.ar 1 UNK -0.1525 4 N1 -3.4236 0.8900 1.3328 N.ar 1 UNK -0.0504 5 N2 -2.2550 -3.7965 -0.9854 N.am 1 UNK -0.3333 6 N3 3.3630 -2.0017 1.8533 N.ar 1 UNK -0.5633 7 N4 2.7833 0.1644 2.1685 N.ar 1 UNK -0.1550 8 N5 2.4134 -1.8200 2.7819 N.ar 1 UNK -0.3597 9 N6 2.0390 -0.5520 3.0020 N.ar 1 UNK -0.0878 10 C -2.6391 1.4794 0.4878 C.ar 1 UNK 0.2966 11 C1 -2.0770 2.8266 0.8758 C.3 1 UNK 0.0513 12 C2 -1.3788 1.6961 -1.6188 C.3 1 UNK 0.1139 13 C3 -3.0033 3.9392 0.4155 C.3 1 UNK -0.0423 14 C4 -3.6754 -0.9712 -0.1701 C.ar 1 UNK 0.0912 15 C5 -2.7818 -0.2857 -1.1578 C.ar 1 UNK 0.3352 16 C6 -3.9363 -0.3376 0.9904 C.ar 1 UNK 0.1608 17 C7 0.0595 1.3469 -1.3675 C.ar 1 UNK -0.0076 18 C8 -2.5192 5.3269 0.8431 C.3 1 UNK -0.0554 19 C9 -4.2307 -2.2976 -0.6016 C.3 1 UNK 0.0285 20 C10 0.4379 0.0120 -1.2242 C.ar 1 UNK -0.0544 21 C11 1.0173 2.3570 -1.2768 C.ar 1 UNK -0.0544 22 C12 -4.8011 -0.9360 2.0690 C.3 1 UNK 0.0023 23 C13 2.7318 0.6971 -0.8992 C.ar 1 UNK -0.0173 24 C14 -3.5081 6.4092 0.4382 C.3 1 UNK -0.0653 25 C15 -3.3105 -3.4298 -0.1385 C.2 1 UNK 0.0556 26 C16 1.7740 -0.3129 -0.9901 C.ar 1 UNK -0.0536 27 C17 2.3534 2.0320 -1.0426 C.ar 1 UNK -0.0536 28 C18 4.1172 0.3601 -0.6552 C.ar 1 UNK -0.0104 29 C19 4.5128 -0.3244 0.4940 C.ar 1 UNK -0.0111 30 C20 5.0673 0.7369 -1.6044 C.ar 1 UNK -0.0535 31 C21 -0.9915 -4.3501 -0.4983 C.3 1 UNK 0.0006 32 C22 -2.3185 -3.6739 -2.4444 C.3 1 UNK 0.0006 33 C23 5.8586 -0.6319 0.6940 C.ar 1 UNK -0.0537 34 C24 6.4132 0.4294 -1.4043 C.ar 1 UNK -0.0611 35 C25 3.5627 -0.7302 1.4973 C.ar 1 UNK 0.0027 36 C26 6.8088 -0.2550 -0.2552 C.ar 1 UNK -0.0612 37 H 2.0143 -2.5739 3.2735 H 1 UNK 0.1651 38 H1 -1.1184 2.9538 0.4178 H 1 UNK 0.0387 39 H2 -1.9843 2.8704 1.9409 H 1 UNK 0.0387 40 H3 -1.5155 2.7431 -1.4457 H 1 UNK 0.0783 41 H4 -1.6098 1.4381 -2.6312 H 1 UNK 0.0783 42 H5 -3.9738 3.7715 0.8338 H 1 UNK 0.0271 43 H6 -3.0242 3.9200 -0.6541 H 1 UNK 0.0271 44 H7 -1.5763 5.5252 0.3778 H 1 UNK 0.0263 45 H8 -2.4265 5.3374 1.9090 H 1 UNK 0.0263 46 H9 -4.3079 -2.3185 -1.6686 H 1 UNK 0.0383 47 H10 -5.1977 -2.4313 -0.1635 H 1 UNK 0.0383 48 H11 -0.2707 -0.7353 -1.2914 H 1 UNK 0.0622 49 H12 0.7374 3.3446 -1.3830 H 1 UNK 0.0622 50 H13 -4.8656 -0.2561 2.8927 H 1 UNK 0.0314 51 H14 -4.3710 -1.8580 2.4005 H 1 UNK 0.0314 52 H15 -5.7809 -1.1190 1.6800 H 1 UNK 0.0314 53 H16 -3.6147 6.4147 -0.6265 H 1 UNK 0.0230 54 H17 -3.1478 7.3621 0.7655 H 1 UNK 0.0230 55 H18 -4.4575 6.2122 0.8907 H 1 UNK 0.0230 56 H19 2.0539 -1.3005 -0.8841 H 1 UNK 0.0624 57 H20 3.0620 2.7792 -0.9754 H 1 UNK 0.0624 58 H21 4.7746 1.2432 -2.4547 H 1 UNK 0.0624 59 H22 -1.0166 -4.4103 0.5697 H 1 UNK 0.0428 60 H23 -0.1842 -3.7164 -0.8009 H 1 UNK 0.0428 61 H24 -0.8495 -5.3285 -0.9074 H 1 UNK 0.0428 62 H25 -3.2657 -3.2643 -2.7270 H 1 UNK 0.0428 63 H26 -2.2007 -4.6400 -2.8890 H 1 UNK 0.0428 64 H27 -1.5354 -3.0279 -2.7825 H 1 UNK 0.0428 65 H28 6.1513 -1.1383 1.5442 H 1 UNK 0.0624 66 H29 7.1162 0.7083 -2.1065 H 1 UNK 0.0618 67 H30 7.8045 -0.4826 -0.1072 H 1 UNK 0.0618 @BOND 1 1 25 2 2 2 15 2 3 3 10 ar 4 3 12 1 5 3 15 ar 6 4 10 ar 7 4 16 ar 8 5 25 1 9 5 31 1 10 5 32 1 11 6 8 ar 12 6 35 ar 13 7 9 ar 14 7 35 ar 15 8 9 ar 16 10 11 1 17 11 13 1 18 12 17 1 19 13 18 1 20 14 15 ar 21 14 16 ar 22 14 19 1 23 16 22 1 24 17 20 ar 25 17 21 ar 26 18 24 1 27 19 25 1 28 20 26 ar 29 21 27 ar 30 23 26 ar 31 23 27 ar 32 23 28 1 33 28 29 ar 34 28 30 ar 35 29 33 ar 36 29 35 1 37 30 34 ar 38 33 36 ar 39 34 36 ar 40 8 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 24 54 1 58 24 55 1 59 26 56 1 60 27 57 1 61 30 58 1 62 31 59 1 63 31 60 1 64 31 61 1 65 32 62 1 66 32 63 1 67 32 64 1 68 33 65 1 69 34 66 1 70 36 67 1 @MOLECULE FDBD01779 17 14 0 0 0 SMALL USER_CHARGES @ATOM 1 Si -0.4247 -0.8572 -0.0546 Si 1 UNK 0.0000 2 Si1 2.0272 0.2599 0.5060 Si 1 UNK 0.0000 3 Si2 -1.9936 1.1855 0.7015 Si 1 UNK 0.0000 4 Mg 1.7349 -2.7894 0.2905 Mg 1 UNK 0.0000 5 Mg1 -0.5501 2.6245 -1.4495 Mg 1 UNK 0.0000 6 O 0.7419 -0.6236 1.0609 O.3 1 UNK 0.0000 7 O1 -1.2748 0.4251 -0.5722 O.3 1 UNK 0.0000 8 O2 -1.4894 -1.9865 0.4466 O.3 1 UNK 0.0000 9 O3 0.1895 -1.8428 -1.4388 O.3 1 UNK 0.0000 10 O4 1.3781 1.5386 -0.5020 O.3 1 UNK 0.0000 11 O5 -0.7989 2.1942 1.4059 O.3 1 UNK 0.0000 12 O6 2.5819 -0.6081 -0.5524 O.2 1 UNK 0.0000 13 O7 -2.3825 2.5440 0.1579 O.2 1 UNK 0.0000 14 H -1.9646 -1.6593 1.2264 H 1 UNK 0.0000 15 H1 0.8735 -1.3441 -1.9125 H 1 UNK 0.0000 16 H2 0.9640 2.2134 0.0584 H 1 UNK 0.0000 17 H3 -0.2029 1.6572 1.9511 H 1 UNK 0.0000 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 1 9 1 5 6 2 1 6 2 10 1 7 2 12 2 8 7 3 1 9 3 11 1 10 3 13 2 11 8 14 1 12 9 15 1 13 10 16 1 14 11 17 1 @MOLECULE FDBD01780 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3247 0.1879 0.1641 O.3 1 UNK -0.3763 2 O1 0.5040 -0.5301 -1.4909 O.2 1 UNK -0.2776 3 O2 4.4008 0.5834 0.1821 O.2 1 UNK -0.4499 4 O3 2.7765 1.8193 -0.2551 O.2 1 UNK -0.4655 5 N -2.5046 -0.0503 0.3777 N.pl3 1 UNK -0.1062 6 N1 -1.1319 -0.2274 -0.1459 N.ar 1 UNK 0.0637 7 N2 -0.8965 -0.4104 -1.4238 N.ar 1 UNK 0.2326 8 N3 2.3462 -0.4830 0.0012 N.2 1 UNK -0.1352 9 C -3.3473 -1.2157 0.0872 C.3 1 UNK 0.0929 10 C1 -3.1283 1.1704 -0.1453 C.3 1 UNK 0.0929 11 C2 -4.7336 -1.0032 0.6877 C.3 1 UNK 0.0686 12 C3 -4.5192 1.3303 0.4609 C.3 1 UNK 0.0686 13 C4 -0.0202 -0.2135 0.6487 C.ar 1 UNK 0.2977 14 C5 1.0160 -0.4074 -0.2243 C.ar 1 UNK 0.3298 15 C6 3.0487 0.6227 -0.0417 C.2 1 UNK 0.3914 16 C7 5.0133 -0.6874 0.4605 C.3 1 UNK 0.0914 17 C8 6.5008 -0.4855 0.6567 C.3 1 UNK -0.0305 18 H 3.4555 2.4647 -0.2366 H 1 UNK 0.2969 19 H1 -2.9043 -2.0914 0.5136 H 1 UNK 0.0542 20 H2 -3.4326 -1.3390 -0.9722 H 1 UNK 0.0542 21 H3 -3.2090 1.1018 -1.2100 H 1 UNK 0.0542 22 H4 -2.5271 2.0170 0.1129 H 1 UNK 0.0542 23 H5 -5.3546 -1.8406 0.4467 H 1 UNK 0.0577 24 H6 -4.6416 -0.9079 1.7495 H 1 UNK 0.0577 25 H7 -4.4317 1.4342 1.5222 H 1 UNK 0.0577 26 H8 -4.9823 2.2001 0.0440 H 1 UNK 0.0577 27 H9 0.0272 -0.0861 1.6717 H 1 UNK 0.1493 28 H10 4.8469 -1.3533 -0.3604 H 1 UNK 0.0695 29 H11 4.5858 -1.1083 1.3465 H 1 UNK 0.0695 30 H12 6.9238 -0.0646 -0.2315 H 1 UNK 0.0262 31 H13 6.9648 -1.4278 0.8609 H 1 UNK 0.0262 32 H14 6.6651 0.1787 1.4794 H 1 UNK 0.0262 @BOND 1 1 11 1 2 1 12 1 3 2 7 ar 4 2 14 ar 5 3 15 1 6 3 16 1 7 4 15 1 8 5 6 1 9 5 9 1 10 5 10 1 11 6 7 ar 12 6 13 ar 13 8 14 1 14 8 15 2 15 9 11 1 16 10 12 1 17 13 14 ar 18 16 17 1 19 4 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 @MOLECULE FDBD01781 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7622 -0.0842 0.0136 N.pl3 1 UNK -0.2762 2 N1 -0.4545 0.7416 -0.0480 N.ar 1 UNK -0.0183 3 N2 -2.4070 -0.6593 0.0278 N.ar 1 UNK -0.1703 4 N3 -0.1645 2.0669 -0.1270 N.ar 1 UNK -0.1423 5 N4 -2.4210 1.7613 -0.1199 N.ar 1 UNK -0.1507 6 C 0.4226 -0.3482 0.0228 C.ar 1 UNK 0.3082 7 C1 2.6215 -0.4809 1.1213 C.3 1 UNK 0.0145 8 C2 2.4377 0.3759 -1.1926 C.3 1 UNK 0.0145 9 C3 -0.1018 -1.5823 0.0954 C.ar 1 UNK 0.0503 10 C4 -1.8434 0.5791 -0.0450 C.ar 1 UNK 0.4409 11 C5 -1.5926 -1.6709 0.0933 C.ar 1 UNK 0.0542 12 C6 2.5401 0.5172 2.2639 C.3 1 UNK -0.0492 13 C7 2.7681 -0.7860 -2.1139 C.3 1 UNK -0.0492 14 C8 -2.1952 -3.0514 0.1757 C.3 1 UNK -0.0218 15 C9 -1.3722 2.6211 -0.1676 C.ar 1 UNK 0.1573 16 H 0.7167 2.5055 -0.1487 H 1 UNK 0.2384 17 H1 3.6330 -0.5351 0.7765 H 1 UNK 0.0463 18 H2 2.2939 -1.4343 1.4800 H 1 UNK 0.0463 19 H3 3.3449 0.8718 -0.9171 H 1 UNK 0.0463 20 H4 1.7847 1.0456 -1.7123 H 1 UNK 0.0463 21 H5 0.4931 -2.4238 0.1497 H 1 UNK 0.0717 22 H6 2.8647 1.4778 1.9222 H 1 UNK 0.0245 23 H7 3.1692 0.1928 3.0664 H 1 UNK 0.0245 24 H8 1.5291 0.5839 2.6079 H 1 UNK 0.0245 25 H9 3.4214 -1.4667 -1.6092 H 1 UNK 0.0245 26 H10 3.2495 -0.4166 -2.9952 H 1 UNK 0.0245 27 H11 1.8660 -1.2930 -2.3861 H 1 UNK 0.0245 28 H12 -3.2625 -2.9759 0.1656 H 1 UNK 0.0293 29 H13 -1.8797 -3.5248 1.0819 H 1 UNK 0.0293 30 H14 -1.8708 -3.6327 -0.6620 H 1 UNK 0.0293 31 H15 -1.5040 3.6426 -0.2315 H 1 UNK 0.1083 @BOND 1 1 6 1 2 1 7 1 3 1 8 1 4 2 4 ar 5 2 6 ar 6 2 10 ar 7 3 10 ar 8 3 11 ar 9 4 15 ar 10 5 10 ar 11 5 15 ar 12 6 9 ar 13 7 12 1 14 8 13 1 15 9 11 ar 16 11 14 1 17 4 16 1 18 7 17 1 19 7 18 1 20 8 19 1 21 8 20 1 22 9 21 1 23 12 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 @MOLECULE FDBD01782 41 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2193 3.3090 -0.2567 O.2 1 UNK -0.2972 2 N -2.8378 -0.6904 0.2088 N.4 1 UNK 0.2393 3 N1 0.1732 1.4779 0.4045 N.ar 1 UNK -0.1171 4 N2 2.0744 2.1640 -0.4915 N.ar 1 UNK -0.1557 5 N3 -0.8917 3.6495 0.6261 N.2 1 UNK -0.2027 6 C -1.7844 0.2080 -0.2622 C.3 1 UNK 0.0293 7 C1 -0.8772 0.6130 0.8925 C.3 1 UNK 0.1969 8 C2 -2.2561 -1.9004 0.7886 C.3 1 UNK -0.0346 9 C3 -3.7447 -1.0332 -0.8861 C.3 1 UNK -0.0346 10 C4 1.4063 1.1138 -0.0657 C.ar 1 UNK 0.3235 11 C5 -3.3341 -2.8186 1.3389 C.3 1 UNK -0.0245 12 C6 -4.3589 0.2130 -1.5009 C.3 1 UNK -0.0245 13 C7 0.0531 2.8374 0.3067 C.ar 1 UNK 0.5001 14 C8 1.9805 -0.2380 -0.1265 C.ar 1 UNK 0.0679 15 C9 2.7227 -0.7335 0.9482 C.ar 1 UNK -0.0466 16 C10 1.7858 -1.0326 -1.2586 C.ar 1 UNK -0.0466 17 C11 3.2675 -2.0163 0.8908 C.ar 1 UNK -0.0609 18 C12 2.3304 -2.3154 -1.3158 C.ar 1 UNK -0.0609 19 C13 3.0714 -2.8072 -0.2411 C.ar 1 UNK -0.0617 20 H -3.3724 -0.2101 0.9326 H 1 UNK 0.2035 21 H1 2.9747 2.1703 -0.8897 H 1 UNK 0.2137 22 H2 -0.7830 4.6159 0.4726 H 1 UNK 0.1962 23 H3 -2.2307 1.0842 -0.6841 H 1 UNK 0.0878 24 H4 -1.2003 -0.2991 -1.0015 H 1 UNK 0.0878 25 H5 -1.4514 1.1322 1.6311 H 1 UNK 0.1089 26 H6 -0.4427 -0.2631 1.3268 H 1 UNK 0.1089 27 H7 -1.5945 -1.6237 1.5827 H 1 UNK 0.0812 28 H8 -1.7254 -2.4230 0.0204 H 1 UNK 0.0812 29 H9 -4.5270 -1.6582 -0.5088 H 1 UNK 0.0812 30 H10 -3.1856 -1.5439 -1.6421 H 1 UNK 0.0812 31 H11 -3.8756 -2.3110 2.1097 H 1 UNK 0.0281 32 H12 -2.8803 -3.6995 1.7426 H 1 UNK 0.0281 33 H13 -4.0056 -3.0920 0.5520 H 1 UNK 0.0281 34 H14 -4.9226 0.7368 -0.7574 H 1 UNK 0.0281 35 H15 -5.0050 -0.0679 -2.3062 H 1 UNK 0.0281 36 H16 -3.5816 0.8478 -1.8721 H 1 UNK 0.0281 37 H17 2.8682 -0.1493 1.7864 H 1 UNK 0.0626 38 H18 1.2379 -0.6698 -2.0543 H 1 UNK 0.0626 39 H19 3.8157 -2.3802 1.6859 H 1 UNK 0.0618 40 H20 2.1851 -2.9007 -2.1532 H 1 UNK 0.0618 41 H21 3.4745 -3.7563 -0.2836 H 1 UNK 0.0618 @BOND 1 1 4 ar 2 1 13 ar 3 2 6 1 4 2 8 1 5 2 9 1 6 3 7 1 7 3 10 ar 8 3 13 ar 9 4 10 ar 10 5 13 2 11 6 7 1 12 8 11 1 13 9 12 1 14 10 14 1 15 14 15 ar 16 14 16 ar 17 15 17 ar 18 16 18 ar 19 17 19 ar 20 18 19 ar 21 2 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 11 31 1 33 11 32 1 34 11 33 1 35 12 34 1 36 12 35 1 37 12 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 @MOLECULE FDBD01783 49 51 0 0 0 SMALL GASTEIGER @ATOM 1 F 7.1699 1.2698 0.9677 F 1 UNK -0.1659 2 F1 5.6932 0.4700 2.3402 F 1 UNK -0.1659 3 F2 6.4173 -0.7518 0.6935 F 1 UNK -0.1659 4 O -8.2343 1.6665 -0.1477 O.3 1 UNK -0.3693 5 O1 -2.3882 -0.9247 0.0826 O.3 1 UNK -0.4557 6 O2 -0.7939 0.6351 0.6521 O.2 1 UNK -0.2448 7 N -5.8646 0.2263 0.4938 N.4 1 UNK 0.2409 8 N1 1.4575 0.1574 -0.7859 N.pl3 1 UNK -0.2988 9 N2 2.0209 -2.1384 -0.9655 N.ar 1 UNK -0.2394 10 C -7.1605 -0.4515 0.3497 C.3 1 UNK -0.0077 11 C1 -5.8286 1.4284 -0.3505 C.3 1 UNK -0.0077 12 C2 -4.7662 -0.6771 0.1574 C.3 1 UNK 0.0034 13 C3 -8.2912 0.5139 0.6935 C.3 1 UNK 0.0878 14 C4 -6.9903 2.3496 0.0109 C.3 1 UNK 0.0878 15 C5 -3.4244 -0.0067 0.4060 C.3 1 UNK 0.1323 16 C6 -1.1148 -0.4733 0.2523 C.2 1 UNK 0.3427 17 C7 -0.1309 -1.5212 -0.1195 C.ar 1 UNK 0.0989 18 C8 1.1057 -1.2056 -0.6189 C.ar 1 UNK 0.1369 19 C9 2.6878 0.8310 -0.7327 C.ar 1 UNK 0.0329 20 C10 -0.4876 -2.8403 0.0490 C.ar 1 UNK -0.0430 21 C11 3.7156 0.3573 0.0884 C.ar 1 UNK -0.0289 22 C12 4.9386 1.0260 0.1398 C.ar 1 UNK 0.0566 23 C13 2.8952 1.9800 -1.5023 C.ar 1 UNK -0.0405 24 C14 5.1400 2.1717 -0.6298 C.ar 1 UNK -0.0500 25 C15 4.1182 2.6488 -1.4509 C.ar 1 UNK -0.0595 26 C16 0.4274 -3.8289 -0.2963 C.ar 1 UNK -0.0427 27 C17 6.0312 0.5167 1.0175 C.3 1 UNK 0.4175 28 C18 1.6569 -3.4291 -0.7945 C.ar 1 UNK 0.0297 29 H -5.7506 0.5081 1.4674 H 1 UNK 0.2036 30 H1 0.6908 0.7451 -0.9759 H 1 UNK 0.1536 31 H2 -7.1973 -1.2915 1.0115 H 1 UNK 0.0837 32 H3 -7.2748 -0.7830 -0.6612 H 1 UNK 0.0837 33 H4 -5.9084 1.1428 -1.3786 H 1 UNK 0.0837 34 H5 -4.9054 1.9449 -0.1902 H 1 UNK 0.0837 35 H6 -4.8377 -0.9479 -0.8753 H 1 UNK 0.0848 36 H7 -4.8355 -1.5482 0.7749 H 1 UNK 0.0848 37 H8 -9.2305 0.0211 0.5533 H 1 UNK 0.0613 38 H9 -8.1865 0.8224 1.7127 H 1 UNK 0.0613 39 H10 -6.8878 2.6639 1.0285 H 1 UNK 0.0613 40 H11 -6.9752 3.1993 -0.6393 H 1 UNK 0.0613 41 H12 -3.3381 0.8647 -0.2089 H 1 UNK 0.0752 42 H13 -3.3468 0.2829 1.4331 H 1 UNK 0.0752 43 H14 -1.4159 -3.0905 0.4242 H 1 UNK 0.0627 44 H15 3.5688 -0.4903 0.6586 H 1 UNK 0.0642 45 H16 2.1406 2.3345 -2.1106 H 1 UNK 0.0636 46 H17 6.0449 2.6664 -0.5918 H 1 UNK 0.0623 47 H18 4.2671 3.4965 -2.0203 H 1 UNK 0.0618 48 H19 0.1979 -4.8289 -0.1850 H 1 UNK 0.0633 49 H20 2.3368 -4.1619 -1.0509 H 1 UNK 0.0830 @BOND 1 1 27 1 2 2 27 1 3 3 27 1 4 4 13 1 5 4 14 1 6 5 15 1 7 5 16 1 8 6 16 2 9 7 10 1 10 7 11 1 11 7 12 1 12 8 18 1 13 8 19 1 14 9 18 ar 15 9 28 ar 16 10 13 1 17 11 14 1 18 12 15 1 19 16 17 1 20 17 18 ar 21 17 20 ar 22 19 21 ar 23 19 23 ar 24 20 26 ar 25 21 22 ar 26 22 24 ar 27 22 27 1 28 23 25 ar 29 24 25 ar 30 26 28 ar 31 7 29 1 32 8 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 20 43 1 46 21 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 26 48 1 51 28 49 1 @MOLECULE FDBD01784 59 61 0 0 0 SMALL GASTEIGER @ATOM 1 F -8.6331 0.7813 0.9064 F 1 UNK -0.2055 2 O 2.6151 2.2182 -1.1463 O.2 1 UNK -0.2695 3 O1 -2.9407 0.2491 -1.6768 O.2 1 UNK -0.2921 4 N 4.7561 0.1762 0.3319 N.4 1 UNK 0.2464 5 N1 0.6383 -0.7564 0.5907 N.4 1 UNK 0.2356 6 N2 3.7156 2.7391 0.8061 N.am 1 UNK -0.3244 7 C 3.3145 0.4169 0.2742 C.3 1 UNK 0.0768 8 C1 2.6865 0.1513 1.6481 C.3 1 UNK 0.0422 9 C2 2.6777 -0.4864 -0.7893 C.3 1 UNK 0.0422 10 C3 1.1544 0.1821 1.5958 C.3 1 UNK -0.0259 11 C4 1.1459 -0.4309 -0.7485 C.3 1 UNK -0.0259 12 C5 5.0304 -1.1976 0.7760 C.3 1 UNK -0.0309 13 C6 5.3750 0.4460 -0.9735 C.3 1 UNK -0.0309 14 C7 6.5344 -1.4510 0.8890 C.3 1 UNK -0.0123 15 C8 6.8905 0.2465 -0.9176 C.3 1 UNK -0.0123 16 C9 3.1657 1.8687 -0.1051 C.2 1 UNK 0.2622 17 C10 7.2477 -1.1509 -0.4244 C.3 1 UNK -0.0434 18 C11 -0.8245 -0.7585 0.5964 C.3 1 UNK -0.0315 19 C12 -1.3561 -1.7841 -0.4069 C.3 1 UNK -0.0055 20 C13 -2.8864 -1.8236 -0.4418 C.3 1 UNK 0.0153 21 C14 -3.5142 -0.5171 -0.9062 C.2 1 UNK 0.1634 22 C15 -4.8813 -0.1703 -0.4232 C.ar 1 UNK 0.0176 23 C16 -5.7594 -1.1914 -0.1360 C.ar 1 UNK -0.0486 24 C17 -5.2151 1.1580 -0.2806 C.ar 1 UNK -0.0486 25 C18 -7.0381 -0.8670 0.3173 C.ar 1 UNK -0.0258 26 C19 -6.4937 1.4823 0.1727 C.ar 1 UNK -0.0258 27 C20 -7.4053 0.4698 0.4717 C.ar 1 UNK 0.1234 28 H 5.1673 0.8148 1.0127 H 1 UNK 0.2044 29 H1 0.9678 -1.6906 0.8339 H 1 UNK 0.2033 30 H2 3.6702 3.7099 0.6489 H 1 UNK 0.1451 31 H3 4.1547 2.3916 1.6158 H 1 UNK 0.1451 32 H4 3.0238 0.9012 2.3328 H 1 UNK 0.0380 33 H5 2.9865 -0.8257 1.9650 H 1 UNK 0.0380 34 H6 2.9914 -1.4950 -0.6185 H 1 UNK 0.0380 35 H7 2.9953 -0.1395 -1.7504 H 1 UNK 0.0380 36 H8 0.7669 -0.0871 2.5562 H 1 UNK 0.0817 37 H9 0.8443 1.1704 1.3274 H 1 UNK 0.0817 38 H10 0.8252 0.5550 -1.0132 H 1 UNK 0.0817 39 H11 0.7621 -1.1510 -1.4407 H 1 UNK 0.0817 40 H12 4.6129 -1.8833 0.0686 H 1 UNK 0.0815 41 H13 4.5894 -1.3368 1.7409 H 1 UNK 0.0815 42 H14 5.1660 1.4564 -1.2570 H 1 UNK 0.0815 43 H15 4.9689 -0.2378 -1.6894 H 1 UNK 0.0815 44 H16 6.6965 -2.4767 1.1470 H 1 UNK 0.0317 45 H17 6.9299 -0.8034 1.6434 H 1 UNK 0.0317 46 H18 7.3129 0.9697 -0.2516 H 1 UNK 0.0317 47 H19 7.2835 0.3665 -1.9056 H 1 UNK 0.0317 48 H20 6.9510 -1.8703 -1.1588 H 1 UNK 0.0269 49 H21 8.3044 -1.2022 -0.2644 H 1 UNK 0.0269 50 H22 -1.1802 0.2146 0.3290 H 1 UNK 0.0814 51 H23 -1.1691 -1.0175 1.5757 H 1 UNK 0.0814 52 H24 -0.9930 -2.7528 -0.1338 H 1 UNK 0.0321 53 H25 -1.0137 -1.4984 -1.3796 H 1 UNK 0.0321 54 H26 -3.2427 -2.0397 0.5437 H 1 UNK 0.0347 55 H27 -3.1670 -2.5774 -1.1475 H 1 UNK 0.0347 56 H28 -5.4771 -2.1770 -0.2538 H 1 UNK 0.0625 57 H29 -4.5327 1.8990 -0.5047 H 1 UNK 0.0625 58 H30 -7.7126 -1.6161 0.5385 H 1 UNK 0.0646 59 H31 -6.7653 2.4714 0.2869 H 1 UNK 0.0646 @BOND 1 1 27 1 2 2 16 2 3 3 21 2 4 4 7 1 5 4 12 1 6 4 13 1 7 5 10 1 8 5 11 1 9 5 18 1 10 6 16 am 11 7 8 1 12 7 9 1 13 7 16 1 14 8 10 1 15 9 11 1 16 12 14 1 17 13 15 1 18 14 17 1 19 15 17 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 ar 25 22 24 ar 26 23 25 ar 27 24 26 ar 28 25 27 ar 29 26 27 ar 30 4 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 15 47 1 50 17 48 1 51 17 49 1 52 18 50 1 53 18 51 1 54 19 52 1 55 19 53 1 56 20 54 1 57 20 55 1 58 23 56 1 59 24 57 1 60 25 58 1 61 26 59 1 @MOLECULE FDBD01785 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9448 -0.6107 1.0690 O.3 1 UNK -0.4221 2 O1 -1.4637 0.0346 -1.1175 O.2 1 UNK -0.2443 3 O2 5.2572 -1.2938 -0.8255 O.2 1 UNK -0.2758 4 N -4.1497 0.0201 -0.3443 N.4 1 UNK 0.2428 5 N1 4.3358 0.7102 0.0073 N.am 1 UNK -0.2857 6 C -5.5171 -0.3765 -0.0094 C.3 1 UNK -0.0343 7 C1 -3.9456 1.4403 -0.0615 C.3 1 UNK -0.0343 8 C2 -3.1859 -0.7925 0.3970 C.3 1 UNK 0.0676 9 C3 -5.7657 -1.8350 -0.3540 C.3 1 UNK -0.0245 10 C4 -4.9392 2.3003 -0.8240 C.3 1 UNK -0.0245 11 C5 -1.7901 -0.3973 -0.0199 C.2 1 UNK 0.3581 12 C6 0.3851 -0.2776 0.8004 C.ar 1 UNK 0.1319 13 C7 3.0073 0.3781 0.2739 C.ar 1 UNK 0.0336 14 C8 1.2204 -1.2476 0.2925 C.ar 1 UNK -0.0175 15 C9 0.8095 1.0075 1.0554 C.ar 1 UNK -0.0175 16 C10 2.5486 -0.9155 0.0259 C.ar 1 UNK -0.0370 17 C11 2.1378 1.3398 0.7887 C.ar 1 UNK -0.0370 18 C12 5.3471 -0.1128 -0.5059 C.2 1 UNK 0.2141 19 C13 6.6529 0.6282 -0.6483 C.3 1 UNK 0.0125 20 H -4.0034 -0.1348 -1.3418 H 1 UNK 0.2039 21 H1 4.5953 1.6392 0.2044 H 1 UNK 0.1548 22 H2 -6.2023 0.2339 -0.5597 H 1 UNK 0.0812 23 H3 -5.6591 -0.2480 1.0433 H 1 UNK 0.0812 24 H4 -2.9526 1.7146 -0.3506 H 1 UNK 0.0812 25 H5 -4.0916 1.6017 0.9861 H 1 UNK 0.0812 26 H6 -3.3462 -1.8278 0.1792 H 1 UNK 0.0933 27 H7 -3.3093 -0.6327 1.4478 H 1 UNK 0.0933 28 H8 -5.6278 -1.9817 -1.4049 H 1 UNK 0.0281 29 H9 -6.7672 -2.0993 -0.0854 H 1 UNK 0.0281 30 H10 -5.0773 -2.4513 0.1856 H 1 UNK 0.0281 31 H11 -4.8070 2.1510 -1.8753 H 1 UNK 0.0281 32 H12 -4.7750 3.3306 -0.5866 H 1 UNK 0.0281 33 H13 -5.9354 2.0249 -0.5471 H 1 UNK 0.0281 34 H14 0.8704 -2.2016 0.1127 H 1 UNK 0.0655 35 H15 0.1576 1.7110 1.4364 H 1 UNK 0.0655 36 H16 3.1919 -1.6270 -0.3549 H 1 UNK 0.0637 37 H17 2.4772 2.2970 0.9722 H 1 UNK 0.0637 38 H18 7.3969 -0.0325 -1.0418 H 1 UNK 0.0323 39 H19 6.9656 0.9872 0.3099 H 1 UNK 0.0323 40 H20 6.5227 1.4557 -1.3141 H 1 UNK 0.0323 @BOND 1 1 11 1 2 1 12 1 3 2 11 2 4 3 18 2 5 4 6 1 6 4 7 1 7 4 8 1 8 5 13 1 9 5 18 am 10 6 9 1 11 7 10 1 12 8 11 1 13 12 14 ar 14 12 15 ar 15 13 16 ar 16 13 17 ar 17 14 16 ar 18 15 17 ar 19 18 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 7 25 1 26 8 26 1 27 8 27 1 28 9 28 1 29 9 29 1 30 9 30 1 31 10 31 1 32 10 32 1 33 10 33 1 34 14 34 1 35 15 35 1 36 16 36 1 37 17 37 1 38 19 38 1 39 19 39 1 40 19 40 1 @MOLECULE FDBD01786 54 56 0 0 0 SMALL GASTEIGER @ATOM 1 Cl -6.5198 3.2282 0.1761 Cl 1 UNK -0.0835 2 S -3.0390 -0.3195 -1.7792 S.O2 1 UNK 0.0750 3 O -2.8761 0.5552 -2.9275 O.2 1 UNK -0.1498 4 O1 -4.0791 -1.3329 -1.7679 O.2 1 UNK -0.1498 5 O2 9.7077 0.9651 -0.8519 O.co2 1 UNK -0.5498 6 O3 8.8447 -0.1657 0.9182 O.co2 1 UNK -0.5498 7 N -0.1641 0.8356 0.2578 N.4 1 UNK 0.2359 8 N1 -1.5273 -1.0782 -1.4690 N.pl3 1 UNK -0.2056 9 C -1.2861 0.2845 1.0317 C.3 1 UNK 0.0327 10 C1 -2.6021 0.9734 0.7181 C.ar 1 UNK 0.0314 11 C2 -1.3878 -1.2270 0.9599 C.ar 1 UNK 0.0273 12 C3 -3.3998 0.7691 -0.4195 C.ar 1 UNK 0.1189 13 C4 -1.4888 -1.8883 -0.2722 C.ar 1 UNK 0.0598 14 C5 1.0929 0.2962 0.7401 C.3 1 UNK -0.0328 15 C6 2.2622 0.8956 -0.0408 C.3 1 UNK -0.0126 16 C7 3.5998 0.3535 0.4687 C.3 1 UNK -0.0482 17 C8 -3.0576 1.9141 1.6699 C.ar 1 UNK -0.0496 18 C9 4.8103 0.9008 -0.2937 C.3 1 UNK -0.0525 19 C10 -1.4260 -1.9866 2.1404 C.ar 1 UNK -0.0511 20 C11 -4.6087 1.4726 -0.5776 C.ar 1 UNK -0.0162 21 C12 -1.6702 -3.2772 -0.3169 C.ar 1 UNK -0.0386 22 C13 -0.8262 -1.6333 -2.6591 C.3 1 UNK 0.0236 23 C14 6.1787 0.4097 0.1873 C.3 1 UNK -0.0480 24 C15 -4.2561 2.6103 1.5072 C.ar 1 UNK -0.0428 25 C16 -1.5721 -3.3732 2.0915 C.ar 1 UNK -0.0612 26 C17 -5.0344 2.3866 0.3817 C.ar 1 UNK 0.0429 27 C18 -1.6986 -4.0170 0.8640 C.ar 1 UNK -0.0599 28 C19 7.3433 0.9386 -0.6492 C.3 1 UNK -0.0132 29 C20 8.6801 0.5097 -0.0881 C.2 1 UNK 0.0417 30 H -0.1543 1.8508 0.3557 H 1 UNK 0.2023 31 H1 -0.2803 0.5803 -0.7229 H 1 UNK 0.2023 32 H2 -1.0623 0.5047 2.0546 H 1 UNK 0.0958 33 H3 1.0923 -0.7664 0.6144 H 1 UNK 0.0814 34 H4 1.2030 0.5430 1.7754 H 1 UNK 0.0814 35 H5 2.2499 1.9594 0.0732 H 1 UNK 0.0317 36 H6 2.1565 0.6268 -1.0711 H 1 UNK 0.0317 37 H7 3.5923 -0.7121 0.3725 H 1 UNK 0.0267 38 H8 3.7000 0.6680 1.4865 H 1 UNK 0.0267 39 H9 -2.4863 2.0915 2.5109 H 1 UNK 0.0623 40 H10 4.7963 1.9674 -0.2098 H 1 UNK 0.0265 41 H11 4.7087 0.5417 -1.2965 H 1 UNK 0.0265 42 H12 -1.3451 -1.5139 3.0542 H 1 UNK 0.0623 43 H13 -5.1872 1.3084 -1.4163 H 1 UNK 0.0652 44 H14 -1.7829 -3.7530 -1.2257 H 1 UNK 0.0637 45 H15 -0.9212 -0.9522 -3.4789 H 1 UNK 0.0446 46 H16 -1.2630 -2.5734 -2.9241 H 1 UNK 0.0446 47 H17 0.2095 -1.7733 -2.4298 H 1 UNK 0.0446 48 H18 6.1891 -0.6594 0.1451 H 1 UNK 0.0269 49 H19 6.3134 0.7772 1.1832 H 1 UNK 0.0269 50 H20 -4.5619 3.2891 2.2219 H 1 UNK 0.0632 51 H21 -1.5864 -3.9216 2.9656 H 1 UNK 0.0618 52 H22 -1.8134 -5.0420 0.8282 H 1 UNK 0.0618 53 H23 7.3012 2.0077 -0.6641 H 1 UNK 0.0325 54 H24 7.2529 0.5355 -1.6362 H 1 UNK 0.0325 @BOND 1 1 26 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 12 1 6 5 29 ar 7 6 29 ar 8 7 9 1 9 7 14 1 10 8 13 1 11 8 22 1 12 9 10 1 13 9 11 1 14 10 12 ar 15 10 17 ar 16 11 13 ar 17 11 19 ar 18 12 20 ar 19 13 21 ar 20 14 15 1 21 15 16 1 22 16 18 1 23 17 24 ar 24 18 23 1 25 19 25 ar 26 20 26 ar 27 21 27 ar 28 23 28 1 29 24 26 ar 30 25 27 ar 31 28 29 1 32 7 30 1 33 7 31 1 34 9 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 27 52 1 55 28 53 1 56 28 54 1 @MOLECULE FDBD01787 48 51 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6676 1.1209 -0.3932 O.2 1 UNK -0.2966 2 N 4.5564 0.6661 -1.1041 N.4 1 UNK -0.2471 3 N1 -2.9815 -1.5567 -0.0399 N.4 1 UNK 0.2359 4 N2 4.6766 0.7379 1.1250 N.4 1 UNK -0.2471 5 C 1.2732 -1.1571 -0.5181 C.3 1 UNK 0.0258 6 C1 1.7267 -1.6271 0.8863 C.3 1 UNK -0.0356 7 C2 2.4423 -0.7247 -1.4350 C.3 1 UNK 0.0225 8 C3 2.5945 -0.5973 1.6446 C.3 1 UNK 0.0137 9 C4 3.4820 -0.0320 -0.6389 C.3 1 UNK 0.1453 10 C5 3.5797 0.0217 0.7313 C.3 1 UNK 0.1446 11 C6 0.2716 -0.0459 -0.3758 C.2 1 UNK 0.1454 12 C7 -1.1550 -0.3688 -0.2201 C.3 1 UNK 0.0656 13 C8 -2.2138 0.5377 -0.0761 C.3 1 UNK 0.0164 14 C9 -3.3694 -0.2380 0.0374 C.3 1 UNK -0.0174 15 C10 -1.6242 -1.6411 -0.1977 C.3 1 UNK -0.0217 16 C11 5.2454 1.1102 -0.0041 C.3 1 UNK 0.2427 17 C12 -2.3314 1.9410 -0.0279 C.3 1 UNK -0.0443 18 C13 -4.6421 0.3217 0.1974 C.3 1 UNK -0.0094 19 C14 -3.8664 -2.6992 0.0345 C.3 1 UNK -0.0428 20 C15 -3.5980 2.5149 0.1319 C.3 1 UNK -0.0524 21 C16 -4.7342 1.7157 0.2426 C.3 1 UNK -0.0480 22 H 4.7923 0.8215 -2.0472 H 1 UNK 0.3104 23 H1 -3.6712 -2.3062 0.0142 H 1 UNK 0.2034 24 H2 4.9738 0.9314 2.0434 H 1 UNK 0.3104 25 H3 0.8234 -2.0000 -0.9998 H 1 UNK 0.0382 26 H4 2.2946 -2.5268 0.7728 H 1 UNK 0.0276 27 H5 0.8389 -1.7702 1.4662 H 1 UNK 0.0276 28 H6 2.0739 -0.0618 -2.1898 H 1 UNK 0.0357 29 H7 2.8701 -1.5929 -1.8913 H 1 UNK 0.0357 30 H8 3.1130 -1.0911 2.4397 H 1 UNK 0.0350 31 H9 1.9588 0.1680 2.0384 H 1 UNK 0.0350 32 H10 -0.2189 0.1406 -0.3156 H 1 UNK 0.0435 33 H11 -1.5712 1.3916 -0.1287 H 1 UNK 0.0364 34 H12 -4.4322 -0.2251 0.1602 H 1 UNK 0.0854 35 H13 -1.3898 -2.1369 -1.1165 H 1 UNK 0.0821 36 H14 -1.1783 -2.2020 0.5969 H 1 UNK 0.0821 37 H15 6.1100 1.6714 -0.0549 H 1 UNK 0.1581 38 H16 -1.9298 2.3201 -0.9444 H 1 UNK 0.0270 39 H17 -1.8154 2.2090 0.8703 H 1 UNK 0.0270 40 H18 -5.0451 -0.0558 1.1139 H 1 UNK 0.0320 41 H19 -5.1753 0.0424 -0.6872 H 1 UNK 0.0320 42 H20 -3.2878 -3.5993 0.0311 H 1 UNK 0.0778 43 H21 -4.5252 -2.6955 -0.8086 H 1 UNK 0.0778 44 H22 -4.4405 -2.6476 0.9360 H 1 UNK 0.0778 45 H23 -3.7537 3.1513 -0.7141 H 1 UNK 0.0265 46 H24 -3.5325 2.9700 1.0981 H 1 UNK 0.0265 47 H25 -5.1876 1.9602 1.1804 H 1 UNK 0.0267 48 H26 -5.2708 1.9448 -0.6543 H 1 UNK 0.0267 @BOND 1 1 11 2 2 2 9 1 3 2 16 1 4 3 14 1 5 3 15 1 6 3 19 1 7 4 10 1 8 4 16 1 9 5 6 1 10 5 7 1 11 5 11 1 12 6 8 1 13 7 9 1 14 8 10 1 15 9 10 1 16 11 12 1 17 12 13 1 18 12 15 1 19 13 14 1 20 13 17 1 21 14 18 1 22 17 20 1 23 18 21 1 24 20 21 1 25 2 22 1 26 3 23 1 27 4 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 @MOLECULE FDBD01788 62 65 0 0 0 SMALL GASTEIGER @ATOM 1 F 3.6303 -3.0436 -0.2970 F 1 UNK -0.1659 2 F1 5.5836 -2.1673 0.0507 F 1 UNK -0.1659 3 F2 4.1370 -2.2697 1.6710 F 1 UNK -0.1659 4 F3 3.7600 4.1237 0.3648 F 1 UNK -0.1659 5 F4 4.2448 3.0043 2.1581 F 1 UNK -0.1659 6 F5 5.6773 3.1106 0.5256 F 1 UNK -0.1659 7 O -0.0975 0.1630 -1.7530 O.3 1 UNK -0.3660 8 O1 -7.0265 2.8417 -0.3107 O.2 1 UNK -0.2758 9 N -2.8137 0.1856 -1.0687 N.4 1 UNK 0.2378 10 N1 -5.0750 1.6938 0.2857 N.am 1 UNK -0.3047 11 C -4.6764 0.3261 0.5745 C.3 1 UNK 0.0748 12 C1 -3.6475 0.2649 1.7099 C.3 1 UNK -0.0209 13 C2 -1.7669 -0.0012 -0.0370 C.3 1 UNK 0.0379 14 C3 -2.2647 0.7321 1.2411 C.3 1 UNK 0.0018 15 C4 -4.1222 -0.3529 -0.6918 C.3 1 UNK -0.0110 16 C5 -6.0138 -0.2950 1.0022 C.3 1 UNK -0.0184 17 C6 -7.0610 0.4668 0.1936 C.3 1 UNK 0.0261 18 C7 -0.5120 0.7522 -0.5371 C.3 1 UNK 0.0982 19 C8 -1.3578 -1.4770 0.1545 C.ar 1 UNK 0.0054 20 C9 -6.4348 1.8281 0.0274 C.2 1 UNK 0.2137 21 C10 -0.8476 -1.8968 1.3779 C.ar 1 UNK -0.0529 22 C11 -1.5035 -2.3739 -0.8979 C.ar 1 UNK -0.0529 23 C12 1.0593 0.8019 -2.2839 C.3 1 UNK 0.0811 24 C13 -0.4780 -3.2305 1.5511 C.ar 1 UNK -0.0613 25 C14 -1.1341 -3.7078 -0.7245 C.ar 1 UNK -0.0613 26 C15 -0.6214 -4.1360 0.5000 C.ar 1 UNK -0.0617 27 C16 2.1907 0.6897 -1.2900 C.ar 1 UNK -0.0181 28 C17 1.4132 0.1753 -3.6281 C.3 1 UNK -0.0345 29 C18 2.7208 1.8417 -0.7319 C.ar 1 UNK -0.0445 30 C19 2.6775 -0.5635 -0.9544 C.ar 1 UNK -0.0445 31 C20 3.7656 1.7380 0.1864 C.ar 1 UNK 0.0557 32 C21 3.7226 -0.6674 -0.0361 C.ar 1 UNK 0.0557 33 C22 4.2666 0.4835 0.5343 C.ar 1 UNK -0.0385 34 C23 4.2575 -2.0089 0.3368 C.3 1 UNK 0.4174 35 C24 4.3473 2.9685 0.7966 C.3 1 UNK 0.4174 36 H -2.5089 -0.2804 -1.9233 H 1 UNK 0.2024 37 H1 -2.9320 1.1913 -1.1913 H 1 UNK 0.2024 38 H2 -4.4448 2.4501 0.2741 H 1 UNK 0.1494 39 H3 -3.5739 -0.7441 2.0583 H 1 UNK 0.0290 40 H4 -3.9737 0.9159 2.4939 H 1 UNK 0.0290 41 H5 -1.5620 0.5563 2.0287 H 1 UNK 0.0328 42 H6 -2.3473 1.7708 0.9980 H 1 UNK 0.0328 43 H7 -4.0249 -1.4025 -0.5078 H 1 UNK 0.0835 44 H8 -4.8033 -0.1651 -1.4953 H 1 UNK 0.0835 45 H9 -6.1749 -0.1618 2.0516 H 1 UNK 0.0292 46 H10 -6.0492 -1.3497 0.8252 H 1 UNK 0.0292 47 H11 -7.9865 0.5315 0.7266 H 1 UNK 0.0359 48 H12 -7.3006 -0.0041 -0.7368 H 1 UNK 0.0359 49 H13 -0.7485 1.7835 -0.6966 H 1 UNK 0.0623 50 H14 0.2708 0.6888 0.1896 H 1 UNK 0.0623 51 H15 -0.7429 -1.2248 2.1541 H 1 UNK 0.0622 52 H16 -1.8830 -2.0543 -1.8028 H 1 UNK 0.0622 53 H17 0.8710 1.8420 -2.4502 H 1 UNK 0.0643 54 H18 -0.0984 -3.5473 2.4570 H 1 UNK 0.0618 55 H19 -1.2401 -4.3779 -1.5022 H 1 UNK 0.0618 56 H20 -0.3482 -5.1229 0.6282 H 1 UNK 0.0618 57 H21 1.6077 -0.8684 -3.4949 H 1 UNK 0.0258 58 H22 2.2844 0.6526 -4.0258 H 1 UNK 0.0258 59 H23 0.5958 0.3020 -4.3069 H 1 UNK 0.0258 60 H24 2.3464 2.7673 -0.9930 H 1 UNK 0.0627 61 H25 2.2710 -1.4115 -1.3795 H 1 UNK 0.0627 62 H26 5.0397 0.4068 1.2136 H 1 UNK 0.0629 @BOND 1 1 34 1 2 2 34 1 3 3 34 1 4 4 35 1 5 5 35 1 6 6 35 1 7 7 18 1 8 7 23 1 9 8 20 2 10 9 13 1 11 9 15 1 12 10 11 1 13 10 20 am 14 11 12 1 15 11 15 1 16 11 16 1 17 12 14 1 18 13 14 1 19 13 18 1 20 13 19 1 21 16 17 1 22 17 20 1 23 19 21 ar 24 19 22 ar 25 21 24 ar 26 22 25 ar 27 23 27 1 28 23 28 1 29 24 26 ar 30 25 26 ar 31 27 29 ar 32 27 30 ar 33 29 31 ar 34 30 32 ar 35 31 33 ar 36 31 35 1 37 32 33 ar 38 32 34 1 39 9 36 1 40 9 37 1 41 10 38 1 42 12 39 1 43 12 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 17 47 1 51 17 48 1 52 18 49 1 53 18 50 1 54 21 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 28 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 33 62 1 @MOLECULE FDBD01789 58 59 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9241 -0.8658 1.5087 O.3 1 UNK -0.4647 2 O1 -3.3407 -3.0977 1.5434 O.2 1 UNK -0.2505 3 O2 -1.4686 0.7036 0.7718 O.2 1 UNK -0.2758 4 O3 -2.3938 5.6591 0.3294 O.co2 1 UNK -0.5498 5 O4 -2.6905 4.8592 -1.7755 O.co2 1 UNK -0.5498 6 N -1.8031 -0.1526 -1.3624 N.am 1 UNK -0.3121 7 C -1.5159 -1.5372 -1.0579 C.3 1 UNK 0.0278 8 C1 -2.7451 -2.4216 -1.3433 C.3 1 UNK -0.0215 9 C2 -3.9989 -2.0355 -0.5397 C.3 1 UNK 0.0553 10 C3 -0.3062 -2.0314 -1.8724 C.3 1 UNK -0.0092 11 C4 1.0142 -1.5443 -1.3239 C.ar 1 UNK -0.0456 12 C5 -5.1618 -2.9748 -0.8571 C.3 1 UNK -0.0522 13 C6 -3.7149 -2.0937 0.9508 C.2 1 UNK 0.3100 14 C7 -1.7541 0.8564 -0.4127 C.2 1 UNK 0.2136 15 C8 1.6946 -2.3010 -0.3697 C.ar 1 UNK -0.0579 16 C9 1.5530 -0.3379 -1.7712 C.ar 1 UNK -0.0579 17 C10 -2.1038 2.2052 -1.0155 C.3 1 UNK 0.0290 18 C11 3.4525 -0.6447 -0.3101 C.ar 1 UNK -0.0179 19 C12 2.9137 -1.8512 0.1372 C.ar 1 UNK -0.0538 20 C13 2.7720 0.1118 -1.2642 C.ar 1 UNK -0.0538 21 C14 -2.0567 3.3324 0.0109 C.3 1 UNK -0.0050 22 C15 4.7168 -0.1779 0.2156 C.ar 1 UNK -0.0179 23 C16 -3.6744 -0.7776 2.9149 C.3 1 UNK 0.0897 24 C17 5.9090 -0.5393 -0.4122 C.ar 1 UNK -0.0540 25 C18 4.7440 0.6339 1.3496 C.ar 1 UNK -0.0540 26 C19 -2.4135 4.6677 -0.5995 C.2 1 UNK 0.0422 27 C20 -3.9505 0.6373 3.3768 C.3 1 UNK -0.0306 28 C21 7.1283 -0.0891 0.0942 C.ar 1 UNK -0.0612 29 C22 5.9633 1.0841 1.8559 C.ar 1 UNK -0.0612 30 C23 7.1554 0.7226 1.2281 C.ar 1 UNK -0.0617 31 H -2.0446 0.0843 -2.2869 H 1 UNK 0.1490 32 H1 -1.2788 -1.6074 -0.0169 H 1 UNK 0.0501 33 H2 -2.4927 -3.4339 -1.1059 H 1 UNK 0.0291 34 H3 -2.9881 -2.2868 -2.3766 H 1 UNK 0.0291 35 H4 -4.2651 -1.0371 -0.8176 H 1 UNK 0.0411 36 H5 -0.4071 -1.6819 -2.8787 H 1 UNK 0.0331 37 H6 -0.2999 -3.1001 -1.8192 H 1 UNK 0.0331 38 H7 -4.8987 -3.9743 -0.5803 H 1 UNK 0.0238 39 H8 -5.3734 -2.9389 -1.9054 H 1 UNK 0.0238 40 H9 -6.0276 -2.6688 -0.3078 H 1 UNK 0.0238 41 H10 1.2960 -3.1936 -0.0389 H 1 UNK 0.0620 42 H11 1.0497 0.2218 -2.4772 H 1 UNK 0.0620 43 H12 -3.0917 2.1533 -1.4233 H 1 UNK 0.0362 44 H13 -1.3778 2.4222 -1.7709 H 1 UNK 0.0362 45 H14 3.4171 -2.4109 0.8431 H 1 UNK 0.0624 46 H15 3.1706 1.0044 -1.5950 H 1 UNK 0.0624 47 H16 -1.0678 3.3904 0.4154 H 1 UNK 0.0329 48 H17 -2.7744 3.1151 0.7742 H 1 UNK 0.0329 49 H18 -2.6532 -1.0272 3.1142 H 1 UNK 0.0694 50 H19 -4.3113 -1.4595 3.4386 H 1 UNK 0.0694 51 H20 5.8889 -1.1397 -1.2513 H 1 UNK 0.0624 52 H21 3.8621 0.9014 1.8140 H 1 UNK 0.0624 53 H22 -3.3116 1.3154 2.8506 H 1 UNK 0.0262 54 H23 -3.7624 0.7126 4.4274 H 1 UNK 0.0262 55 H24 -4.9727 0.8841 3.1788 H 1 UNK 0.0262 56 H25 8.0103 -0.3566 -0.3701 H 1 UNK 0.0618 57 H26 5.9835 1.6846 2.6949 H 1 UNK 0.0618 58 H27 8.0575 1.0558 1.6027 H 1 UNK 0.0618 @BOND 1 1 13 1 2 1 23 1 3 2 13 2 4 3 14 2 5 4 26 ar 6 5 26 ar 7 6 7 1 8 6 14 am 9 7 8 1 10 7 10 1 11 8 9 1 12 9 12 1 13 9 13 1 14 10 11 1 15 11 15 ar 16 11 16 ar 17 14 17 1 18 15 19 ar 19 16 20 ar 20 17 21 1 21 18 19 ar 22 18 20 ar 23 18 22 1 24 21 26 1 25 22 24 ar 26 22 25 ar 27 23 27 1 28 24 28 ar 29 25 29 ar 30 28 30 ar 31 29 30 ar 32 6 31 1 33 7 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 10 36 1 38 10 37 1 39 12 38 1 40 12 39 1 41 12 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 19 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 23 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 27 53 1 55 27 54 1 56 27 55 1 57 28 56 1 58 29 57 1 59 30 58 1 @MOLECULE FDBD01790 2 1 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.4955 0.0002 0.0002 I 1 UNK 0.0000 2 Na 1.4945 -0.0012 -0.0003 Na 1 UNK 0.0000 @BOND 1 1 2 1 @MOLECULE FDBD01791 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3875 1.1182 0.1968 O.3 1 UNK -0.3863 2 O1 1.4877 -1.0368 0.2617 O.co2 1 UNK -0.5472 3 O2 1.2263 1.1148 -0.4123 O.co2 1 UNK -0.5472 4 C -0.7078 -0.1118 0.4002 C.3 1 UNK 0.0915 5 C1 -1.3669 -1.1626 -0.4759 C.3 1 UNK -0.0336 6 C2 0.7481 0.0781 0.0295 C.2 1 UNK 0.0699 7 H -2.3231 1.0130 0.4302 H 1 UNK 0.2103 8 H1 -0.7593 -0.4288 1.4209 H 1 UNK 0.0652 9 H2 -1.3202 -0.8540 -1.4994 H 1 UNK 0.0258 10 H3 -2.3900 -1.2790 -0.1848 H 1 UNK 0.0258 11 H4 -0.8550 -2.0951 -0.3608 H 1 UNK 0.0258 @BOND 1 1 4 1 2 2 6 ar 3 3 6 ar 4 4 5 1 5 4 6 1 6 1 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 5 11 1 @MOLECULE FDBD01792 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 F -7.4109 0.5234 0.8629 F 1 UNK -0.1659 2 F1 -6.4444 -1.3196 0.2521 F 1 UNK -0.1659 3 F2 -5.9219 -0.3988 2.1516 F 1 UNK -0.1659 4 O 3.2247 1.6861 0.2719 O.3 1 UNK -0.4167 5 O1 2.3652 -0.5262 0.3287 O.3 1 UNK -0.4166 6 O2 4.6655 3.0519 -0.9167 O.2 1 UNK -0.2448 7 O3 0.5743 0.7148 1.0717 O.2 1 UNK -0.2447 8 N -1.5182 0.3496 -0.6174 N.pl3 1 UNK -0.2988 9 N1 -1.8158 -1.8962 -1.3162 N.ar 1 UNK -0.2394 10 C 3.2692 0.3883 0.9214 C.3 1 UNK 0.2768 11 C1 4.6662 -0.0381 0.6819 C.ar 1 UNK 0.0468 12 C2 5.3324 0.9336 -0.0374 C.ar 1 UNK 0.0693 13 C3 5.3213 -1.1921 1.0730 C.ar 1 UNK -0.0507 14 C4 4.4178 2.0317 -0.3056 C.2 1 UNK 0.3428 15 C5 6.6593 0.8121 -0.4064 C.ar 1 UNK -0.0473 16 C6 0.1997 -1.2766 -0.1848 C.ar 1 UNK 0.0990 17 C7 6.6643 -1.3459 0.7153 C.ar 1 UNK -0.0612 18 C8 7.3287 -0.3498 -0.0204 C.ar 1 UNK -0.0610 19 C9 -1.0313 -0.9784 -0.7082 C.ar 1 UNK 0.1370 20 C10 1.0384 -0.2459 0.4778 C.2 1 UNK 0.3457 21 C11 -2.8152 0.8783 -0.5256 C.ar 1 UNK 0.0329 22 C12 -3.8327 0.1459 0.0941 C.ar 1 UNK -0.0289 23 C13 -5.1213 0.6719 0.1853 C.ar 1 UNK 0.0566 24 C14 0.6878 -2.5615 -0.2658 C.ar 1 UNK -0.0430 25 C15 -3.0994 2.1418 -1.0530 C.ar 1 UNK -0.0405 26 C16 -5.3990 1.9329 -0.3425 C.ar 1 UNK -0.0500 27 C17 -4.3881 2.6678 -0.9615 C.ar 1 UNK -0.0595 28 C18 -0.0904 -3.5340 -0.8842 C.ar 1 UNK -0.0427 29 C19 -6.2026 -0.1137 0.8465 C.3 1 UNK 0.4175 30 C20 -1.3237 -3.1534 -1.3886 C.ar 1 UNK 0.0297 31 H -0.8098 1.0333 -0.6190 H 1 UNK 0.1536 32 H1 2.9931 0.4286 1.9544 H 1 UNK 0.1265 33 H2 4.8313 -1.9209 1.6150 H 1 UNK 0.0623 34 H3 7.1358 1.5515 -0.9460 H 1 UNK 0.0626 35 H4 7.1727 -2.1995 0.9944 H 1 UNK 0.0618 36 H5 8.3199 -0.4787 -0.2773 H 1 UNK 0.0618 37 H6 -3.6294 -0.7872 0.4854 H 1 UNK 0.0642 38 H7 1.6132 -2.7983 0.1248 H 1 UNK 0.0627 39 H8 -2.3529 2.6872 -1.5116 H 1 UNK 0.0636 40 H9 -6.3524 2.3220 -0.2750 H 1 UNK 0.0623 41 H10 -4.5935 3.6008 -1.3519 H 1 UNK 0.0618 42 H11 0.2401 -4.5083 -0.9649 H 1 UNK 0.0633 43 H12 -1.9023 -3.8741 -1.8479 H 1 UNK 0.0830 @BOND 1 1 29 1 2 2 29 1 3 3 29 1 4 4 10 1 5 4 14 1 6 5 10 1 7 5 20 1 8 6 14 2 9 7 20 2 10 8 19 1 11 8 21 1 12 9 19 ar 13 9 30 ar 14 10 11 1 15 11 12 ar 16 11 13 ar 17 12 14 1 18 12 15 ar 19 13 17 ar 20 15 18 ar 21 16 19 ar 22 16 20 1 23 16 24 ar 24 17 18 ar 25 21 22 ar 26 21 25 ar 27 22 23 ar 28 23 26 ar 29 23 29 1 30 24 28 ar 31 25 27 ar 32 26 27 ar 33 28 30 ar 34 8 31 1 35 10 32 1 36 13 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 22 37 1 41 24 38 1 42 25 39 1 43 26 40 1 44 27 41 1 45 28 42 1 46 30 43 1 @MOLECULE FDBD01793 132 137 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.9204 3.7211 -0.7305 C.ar 1 UNK -0.0563 2 C1 -0.9225 2.3244 -0.7488 C.ar 1 UNK -0.0404 3 C2 0.0004 1.6044 0.0159 C.ar 1 UNK 0.0307 4 C3 0.9275 2.3002 0.7977 C.ar 1 UNK -0.0404 5 C4 0.9329 3.6970 0.8142 C.ar 1 UNK -0.0563 6 C5 0.0080 4.4152 0.0506 C.ar 1 UNK -0.0419 7 N -0.0037 0.2502 -0.0004 N.pl3 1 UNK -0.3157 8 C6 -0.0030 5.9456 0.0572 C.3 1 UNK -0.0127 9 C7 0.2891 6.4639 -1.3636 C.3 1 UNK -0.0560 10 C8 -0.9770 -0.5012 -0.7710 C.3 1 UNK 0.0494 11 C9 -0.5052 -1.9597 -0.6191 C.3 1 UNK -0.0282 12 C10 0.4892 -1.9773 0.5594 C.3 1 UNK -0.0282 13 C11 0.9655 -0.5250 0.7510 C.3 1 UNK 0.0494 14 C12 2.5206 0.0357 -1.1793 C.ar 1 UNK -0.0550 15 C13 2.3593 -0.3796 0.1454 C.ar 1 UNK -0.0270 16 C14 3.4829 -0.6628 0.9255 C.ar 1 UNK -0.0550 17 C15 4.7620 -0.5477 0.3759 C.ar 1 UNK -0.0402 18 C16 4.9275 -0.1372 -0.9507 C.ar 1 UNK 0.0335 19 C17 3.8016 0.1653 -1.7209 C.ar 1 UNK -0.0402 20 C18 -4.9356 -0.1435 0.9454 C.ar 1 UNK 0.0335 21 C19 -4.7728 -0.5322 -0.3880 C.ar 1 UNK -0.0402 22 C20 -3.4947 -0.6382 -0.9419 C.ar 1 UNK -0.0550 23 C21 -2.3696 -0.3672 -0.1597 C.ar 1 UNK -0.0270 24 C22 -2.5282 0.0257 1.1721 C.ar 1 UNK -0.0550 25 C23 -3.8082 0.1464 1.7183 C.ar 1 UNK -0.0402 26 N1 -6.2265 -0.0347 1.5272 N.am 1 UNK -0.2840 27 C24 -7.3373 -0.5449 0.9539 C.2 1 UNK 0.2377 28 C25 -8.6187 -0.3163 1.7082 C.3 1 UNK 0.1026 29 O -7.3530 -1.1620 -0.0993 O.2 1 UNK -0.2734 30 N2 -9.7025 -1.0895 1.1355 N.am 1 UNK -0.2884 31 C26 -10.1382 -2.2879 1.8207 C.3 1 UNK 0.0156 32 C27 -9.2832 -2.2684 3.1023 C.3 1 UNK -0.0350 33 C28 -8.4929 -0.9415 3.1117 C.3 1 UNK -0.0243 34 C29 -10.2795 -0.6900 -0.0210 C.2 1 UNK 0.2369 35 C30 -11.4100 -1.4754 -0.6339 C.3 1 UNK 0.1050 36 O1 -9.9082 0.3082 -0.6170 O.2 1 UNK -0.2735 37 C31 -12.7953 -1.1396 -0.0388 C.3 1 UNK -0.0196 38 C32 -12.9089 -1.5562 1.4394 C.3 1 UNK -0.0605 39 C33 -13.0923 0.3647 -0.1850 C.3 1 UNK -0.0605 40 N3 -11.1438 -2.9044 -0.6401 N.am 1 UNK -0.2696 41 C34 -11.8137 -3.7126 -1.4870 C.2 1 UNK 0.4006 42 O2 -12.6886 -3.0872 -2.2869 O.3 1 UNK -0.4537 43 C35 -13.3714 -3.9939 -3.1634 C.3 1 UNK 0.0833 44 O3 -11.6304 -4.9199 -1.5167 O.2 1 UNK -0.2265 45 N4 6.2195 -0.0187 -1.5280 N.am 1 UNK -0.2840 46 C36 7.3301 -0.5341 -0.9588 C.2 1 UNK 0.2377 47 C37 8.6126 -0.2920 -1.7071 C.3 1 UNK 0.1026 48 O4 7.3449 -1.1650 0.0863 O.2 1 UNK -0.2734 49 N5 9.6970 -1.0701 -1.1424 N.am 1 UNK -0.2884 50 C38 10.1370 -2.2583 -1.8428 C.3 1 UNK 0.0156 51 C39 9.2836 -2.2243 -3.1252 C.3 1 UNK -0.0350 52 C40 8.4910 -0.8989 -3.1190 C.3 1 UNK -0.0243 53 C41 10.2702 -0.6851 0.0210 C.2 1 UNK 0.2369 54 C42 11.4010 -1.4758 0.6267 C.3 1 UNK 0.1050 55 O5 9.8946 0.3042 0.6291 O.2 1 UNK -0.2735 56 C43 12.7870 -1.1284 0.0399 C.3 1 UNK -0.0196 57 C44 12.9039 -1.5218 -1.4445 C.3 1 UNK -0.0605 58 C45 13.0811 0.3740 0.2100 C.3 1 UNK -0.0605 59 N6 11.1386 -2.9054 0.6133 N.am 1 UNK -0.2696 60 C46 11.8082 -3.7233 1.4514 C.2 1 UNK 0.4006 61 O6 12.6787 -3.1071 2.2631 O.3 1 UNK -0.4537 62 C47 13.3615 -4.0246 3.1284 C.3 1 UNK 0.0833 63 O7 11.6284 -4.9315 1.4636 O.2 1 UNK -0.2265 64 C48 1.0596 6.5128 1.0196 C.3 1 UNK -0.0560 65 C49 -1.3900 6.4471 0.5019 C.3 1 UNK -0.0560 66 H -1.6076 4.2431 -1.2964 H 1 UNK 0.0621 67 H1 -1.6099 1.8205 -1.3307 H 1 UNK 0.0636 68 H2 1.6125 1.7783 1.3664 H 1 UNK 0.0636 69 H3 1.6229 4.2011 1.3928 H 1 UNK 0.0621 70 H4 1.2517 6.1187 -1.6783 H 1 UNK 0.0238 71 H5 0.2767 7.5338 -1.3625 H 1 UNK 0.0238 72 H6 -0.4582 6.0992 -2.0369 H 1 UNK 0.0238 73 H7 -1.0409 -0.1653 -1.7849 H 1 UNK 0.0550 74 H8 -0.0217 -2.2872 -1.5157 H 1 UNK 0.0287 75 H9 -1.3303 -2.6167 -0.4392 H 1 UNK 0.0287 76 H10 1.3202 -2.6120 0.3325 H 1 UNK 0.0287 77 H11 0.0288 -2.3542 1.4487 H 1 UNK 0.0287 78 H12 1.0287 -0.2167 1.7737 H 1 UNK 0.0550 79 H13 1.6925 0.2468 -1.7578 H 1 UNK 0.0621 80 H14 3.3680 -0.9571 1.9080 H 1 UNK 0.0621 81 H15 5.5896 -0.7669 0.9522 H 1 UNK 0.0636 82 H16 3.9171 0.4861 -2.6949 H 1 UNK 0.0636 83 H17 -5.6015 -0.7419 -0.9661 H 1 UNK 0.0636 84 H18 -3.3818 -0.9168 -1.9292 H 1 UNK 0.0621 85 H19 -1.6989 0.2268 1.7525 H 1 UNK 0.0621 86 H20 -3.9218 0.4512 2.6977 H 1 UNK 0.0636 87 H21 -6.3155 0.4343 2.3882 H 1 UNK 0.1549 88 H22 -8.7981 0.7385 1.6948 H 1 UNK 0.0597 89 H23 -9.9390 -3.1617 1.2362 H 1 UNK 0.0465 90 H24 -11.1910 -2.3120 2.0105 H 1 UNK 0.0465 91 H25 -8.6062 -3.0970 3.1027 H 1 UNK 0.0281 92 H26 -9.9035 -2.3442 3.9708 H 1 UNK 0.0281 93 H27 -7.4640 -1.1308 3.3362 H 1 UNK 0.0288 94 H28 -8.8807 -0.2775 3.8558 H 1 UNK 0.0288 95 H29 -11.4574 -1.1586 -1.6548 H 1 UNK 0.0598 96 H30 -13.5199 -1.7015 -0.5903 H 1 UNK 0.0318 97 H31 -12.1948 -1.0102 2.0197 H 1 UNK 0.0233 98 H32 -12.7156 -2.6047 1.5303 H 1 UNK 0.0233 99 H33 -13.8953 -1.3432 1.7952 H 1 UNK 0.0233 100 H34 -12.3677 0.9266 0.3665 H 1 UNK 0.0233 101 H35 -14.0704 0.5737 0.1951 H 1 UNK 0.0233 102 H36 -13.0451 0.6388 -1.2182 H 1 UNK 0.0233 103 H37 -10.4740 -3.2826 -0.0256 H 1 UNK 0.1528 104 H38 -14.0556 -3.4479 -3.7787 H 1 UNK 0.0661 105 H39 -13.9099 -4.7136 -2.5829 H 1 UNK 0.0661 106 H40 -12.6581 -4.4967 -3.7825 H 1 UNK 0.0661 107 H41 6.3096 0.4614 -2.3827 H 1 UNK 0.1549 108 H42 8.7895 0.7629 -1.6793 H 1 UNK 0.0597 109 H43 9.9395 -3.1403 -1.2701 H 1 UNK 0.0465 110 H44 11.1901 -2.2770 -2.0314 H 1 UNK 0.0465 111 H45 8.6081 -3.0541 -3.1368 H 1 UNK 0.0281 112 H46 9.9051 -2.2882 -3.9938 H 1 UNK 0.0281 113 H47 7.4629 -1.0871 -3.3483 H 1 UNK 0.0288 114 H48 8.8792 -0.2245 -3.8535 H 1 UNK 0.0288 115 H49 11.4446 -1.1726 1.6519 H 1 UNK 0.0598 116 H50 13.5116 -1.6973 0.5841 H 1 UNK 0.0318 117 H51 12.1898 -0.9681 -2.0175 H 1 UNK 0.0233 118 H52 12.7126 -2.5691 -1.5521 H 1 UNK 0.0233 119 H53 13.8905 -1.3016 -1.7952 H 1 UNK 0.0233 120 H54 12.3566 0.9431 -0.3342 H 1 UNK 0.0233 121 H55 14.0596 0.5906 -0.1649 H 1 UNK 0.0233 122 H56 13.0314 0.6320 1.2472 H 1 UNK 0.0233 123 H57 10.4715 -3.2771 -0.0080 H 1 UNK 0.1528 124 H58 14.0422 -3.4857 3.7538 H 1 UNK 0.0661 125 H59 13.9040 -4.7341 2.5392 H 1 UNK 0.0661 126 H60 12.6478 -4.5385 3.7378 H 1 UNK 0.0661 127 H61 2.0290 6.1717 0.7217 H 1 UNK 0.0238 128 H62 0.8541 6.1783 2.0150 H 1 UNK 0.0238 129 H63 1.0331 7.5821 0.9901 H 1 UNK 0.0238 130 H64 -2.1377 6.0603 -0.1585 H 1 UNK 0.0238 131 H65 -1.4084 7.5166 0.4741 H 1 UNK 0.0238 132 H66 -1.5873 6.1128 1.4990 H 1 UNK 0.0238 @BOND 1 2 1 ar 2 1 6 ar 3 3 2 ar 4 3 4 ar 5 7 3 1 6 4 5 ar 7 5 6 ar 8 6 8 1 9 10 7 1 10 7 13 1 11 8 9 1 12 8 64 1 13 8 65 1 14 10 11 1 15 23 10 1 16 11 12 1 17 12 13 1 18 13 15 1 19 15 14 ar 20 14 19 ar 21 15 16 ar 22 16 17 ar 23 17 18 ar 24 19 18 ar 25 21 20 ar 26 20 25 ar 27 20 26 1 28 22 21 ar 29 22 23 ar 30 23 24 ar 31 24 25 ar 32 26 27 am 33 27 29 2 34 27 28 1 35 28 30 1 36 30 31 1 37 30 34 am 38 31 32 1 39 32 33 1 40 33 28 1 41 34 36 2 42 34 35 1 43 35 37 1 44 35 40 1 45 37 38 1 46 37 39 1 47 40 41 am 48 41 42 1 49 41 44 2 50 42 43 1 51 18 45 1 52 45 46 am 53 46 48 2 54 46 47 1 55 47 49 1 56 49 50 1 57 49 53 am 58 50 51 1 59 51 52 1 60 52 47 1 61 53 55 2 62 53 54 1 63 54 56 1 64 54 59 1 65 56 57 1 66 56 58 1 67 59 60 am 68 60 61 1 69 60 63 2 70 61 62 1 71 1 66 1 72 2 67 1 73 4 68 1 74 5 69 1 75 9 70 1 76 9 71 1 77 9 72 1 78 10 73 1 79 11 74 1 80 11 75 1 81 12 76 1 82 12 77 1 83 13 78 1 84 14 79 1 85 16 80 1 86 17 81 1 87 19 82 1 88 21 83 1 89 22 84 1 90 24 85 1 91 25 86 1 92 26 87 1 93 28 88 1 94 31 89 1 95 31 90 1 96 32 91 1 97 32 92 1 98 33 93 1 99 33 94 1 100 35 95 1 101 37 96 1 102 38 97 1 103 38 98 1 104 38 99 1 105 39 100 1 106 39 101 1 107 39 102 1 108 40 103 1 109 43 104 1 110 43 105 1 111 43 106 1 112 45 107 1 113 47 108 1 114 50 109 1 115 50 110 1 116 51 111 1 117 51 112 1 118 52 113 1 119 52 114 1 120 54 115 1 121 56 116 1 122 57 117 1 123 57 118 1 124 57 119 1 125 58 120 1 126 58 121 1 127 58 122 1 128 59 123 1 129 62 124 1 130 62 125 1 131 62 126 1 132 64 127 1 133 64 128 1 134 64 129 1 135 65 130 1 136 65 131 1 137 65 132 1 @MOLECULE FDBD01794 98 105 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.7494 0.2762 0.4776 C.3 1 UNK 0.1196 2 C1 -0.9712 -0.1079 1.7565 C.3 1 UNK 0.0130 3 C2 0.1342 0.9541 1.9203 C.3 1 UNK 0.1057 4 N -0.4100 2.0399 1.1282 N.am 1 UNK -0.2848 5 C3 -1.6235 1.8070 0.3702 C.3 1 UNK 0.0526 6 C4 1.4155 0.5099 1.2684 C.2 1 UNK 0.2345 7 N1 2.5590 1.0509 1.7358 N.am 1 UNK -0.2993 8 O 1.2502 3.4697 1.6820 O.2 1 UNK -0.2735 9 C5 0.2419 3.2208 1.0401 C.2 1 UNK 0.2366 10 O1 1.3760 -0.2885 0.3465 O.2 1 UNK -0.2737 11 C6 1.9598 4.8817 -0.8474 C.3 1 UNK -0.0509 12 C7 0.6821 5.4142 -0.1676 C.3 1 UNK -0.0260 13 C8 -0.2993 4.2522 0.0874 C.3 1 UNK 0.0999 14 C9 3.0617 2.2181 -2.2287 C.3 1 UNK -0.0348 15 C10 2.8610 3.6195 -2.8360 C.3 1 UNK -0.0496 16 C11 1.6137 4.2865 -2.2257 C.3 1 UNK -0.0527 17 C12 4.3926 2.0545 0.3465 C.3 1 UNK 0.0094 18 C13 5.1485 1.8564 -0.9359 C.2 1 UNK -0.0823 19 C14 4.5326 1.9310 -2.1198 C.2 1 UNK -0.0876 20 C15 3.8023 0.8051 1.0253 C.3 1 UNK 0.1190 21 C16 5.0652 1.4686 1.6058 C.3 1 UNK -0.0137 22 C17 -1.0128 -1.6667 -0.6926 C.ar 1 UNK 0.2235 23 O2 -1.0974 -0.2753 -0.6734 O.3 1 UNK -0.4710 24 N2 -1.5866 4.7436 0.5405 N.am 1 UNK -0.2987 25 C18 -2.5726 4.8903 -0.3663 C.2 1 UNK 0.2645 26 C19 -3.9295 5.3722 0.0896 C.ar 1 UNK 0.1433 27 O3 -2.4148 4.6445 -1.5517 O.2 1 UNK -0.2685 28 N3 -4.9262 5.5253 -0.8067 N.ar 1 UNK -0.2471 29 C20 -6.1476 5.9428 -0.4168 C.ar 1 UNK 0.0494 30 C21 -6.3816 6.2229 0.9317 C.ar 1 UNK 0.0563 31 N4 -5.3846 6.0768 1.8283 N.ar 1 UNK -0.2564 32 C22 -4.1627 5.6604 1.4369 C.ar 1 UNK 0.0583 33 C23 -7.7589 6.6920 1.3879 C.3 1 UNK -0.0209 34 N5 -1.8314 -2.4145 0.0778 N.ar 1 UNK -0.2124 35 C24 -1.7638 -3.7618 0.0825 C.ar 1 UNK 0.0754 36 C25 -0.8483 -4.4310 -0.7370 C.ar 1 UNK 0.0083 37 C26 0.0057 -3.6828 -1.5515 C.ar 1 UNK -0.0036 38 C27 -0.0683 -2.2868 -1.5156 C.ar 1 UNK 0.0443 39 C28 0.9326 -4.3067 -2.3916 C.ar 1 UNK -0.0532 40 C29 1.8132 -3.5402 -3.1591 C.ar 1 UNK -0.0611 41 C30 1.7572 -2.1454 -3.1013 C.ar 1 UNK -0.0610 42 C31 0.8030 -1.5207 -2.2950 C.ar 1 UNK -0.0489 43 C32 -2.6173 -4.4895 0.9154 C.ar 1 UNK -0.0356 44 C33 -2.5590 -5.8856 0.9310 C.ar 1 UNK -0.0597 45 C34 -1.6494 -6.5552 0.1093 C.ar 1 UNK -0.0611 46 C35 -0.7979 -5.8280 -0.7266 C.ar 1 UNK -0.0520 47 C36 4.0322 -0.5631 0.4456 C.2 1 UNK 0.2558 48 N6 4.1712 -1.5598 1.3391 N.am 1 UNK -0.1879 49 O4 4.0586 -0.7288 -0.7634 O.2 1 UNK -0.2719 50 S 4.3014 -3.0816 0.8982 S.O2 1 UNK 0.0481 51 O5 4.4118 -3.8961 2.0926 O.2 1 UNK -0.1548 52 O6 5.3051 -3.1884 -0.1430 O.2 1 UNK -0.1548 53 C37 2.6729 -3.3234 0.1604 C.3 1 UNK 0.0960 54 C38 2.0092 -4.5908 0.7297 C.3 1 UNK -0.0272 55 C39 1.5757 -3.2009 1.2340 C.3 1 UNK -0.0272 56 H -2.7594 -0.0742 0.5217 H 1 UNK 0.0750 57 H1 -0.5385 -1.0807 1.6497 H 1 UNK 0.0324 58 H2 -1.6144 -0.1373 2.6111 H 1 UNK 0.0324 59 H3 0.3609 1.1756 2.9423 H 1 UNK 0.0598 60 H4 -2.4632 2.3020 0.8114 H 1 UNK 0.0501 61 H5 -1.5941 2.1773 -0.6332 H 1 UNK 0.0501 62 H6 2.5514 1.6059 2.5489 H 1 UNK 0.1498 63 H7 2.3979 4.1227 -0.2335 H 1 UNK 0.0266 64 H8 2.6514 5.6879 -0.9763 H 1 UNK 0.0266 65 H9 0.2172 6.1383 -0.8035 H 1 UNK 0.0288 66 H10 0.9423 5.8673 0.7662 H 1 UNK 0.0288 67 H11 -0.4303 3.7612 -0.8542 H 1 UNK 0.0595 68 H12 2.6002 1.4862 -2.8581 H 1 UNK 0.0307 69 H13 2.6160 2.1811 -1.2567 H 1 UNK 0.0307 70 H14 2.7332 3.5316 -3.8947 H 1 UNK 0.0268 71 H15 3.7200 4.2205 -2.6220 H 1 UNK 0.0268 72 H16 1.2753 5.0671 -2.8746 H 1 UNK 0.0265 73 H17 0.8429 3.5535 -2.1098 H 1 UNK 0.0265 74 H18 3.9936 3.0043 0.0572 H 1 UNK 0.0369 75 H19 6.1609 1.6593 -0.9025 H 1 UNK 0.0573 76 H20 5.0817 1.7877 -2.9817 H 1 UNK 0.0569 77 H21 6.0124 0.9771 1.5271 H 1 UNK 0.0297 78 H22 5.3455 1.8547 2.5635 H 1 UNK 0.0297 79 H23 -1.7365 4.9647 1.4881 H 1 UNK 0.1498 80 H24 -6.9042 6.0546 -1.1097 H 1 UNK 0.0848 81 H25 -3.4042 5.5552 2.1287 H 1 UNK 0.0853 82 H26 -8.4143 6.7479 0.5439 H 1 UNK 0.0293 83 H27 -7.6751 7.6586 1.8391 H 1 UNK 0.0293 84 H28 -8.1538 5.9987 2.1008 H 1 UNK 0.0293 85 H29 0.9665 -5.3368 -2.4451 H 1 UNK 0.0624 86 H30 2.5048 -4.0042 -3.7685 H 1 UNK 0.0618 87 H31 2.4194 -1.5779 -3.6531 H 1 UNK 0.0618 88 H32 0.7411 -0.4908 -2.2747 H 1 UNK 0.0625 89 H33 -3.2919 -3.9952 1.5201 H 1 UNK 0.0639 90 H34 -3.1877 -6.4217 1.5494 H 1 UNK 0.0618 91 H35 -1.6062 -7.5862 0.1195 H 1 UNK 0.0618 92 H36 -0.1301 -6.3235 -1.3378 H 1 UNK 0.0624 93 H37 4.1930 -1.3390 2.2983 H 1 UNK 0.1762 94 H38 2.8325 -2.9195 -0.8175 H 1 UNK 0.0554 95 H39 2.5641 -5.2435 1.3708 H 1 UNK 0.0285 96 H40 1.5036 -5.4345 0.3085 H 1 UNK 0.0285 97 H41 1.8296 -2.8882 2.2253 H 1 UNK 0.0285 98 H42 0.6444 -2.6794 1.3081 H 1 UNK 0.0285 @BOND 1 1 2 1 2 5 1 1 3 1 23 1 4 3 2 1 5 4 3 1 6 3 6 1 7 4 5 1 8 9 4 am 9 6 7 am 10 6 10 2 11 9 8 2 12 11 12 1 13 16 11 1 14 12 13 1 15 13 9 1 16 13 24 1 17 14 15 1 18 19 14 1 19 15 16 1 20 17 20 1 21 18 17 1 22 18 19 2 23 20 7 1 24 20 21 1 25 20 47 1 26 21 17 1 27 23 22 1 28 22 34 ar 29 22 38 ar 30 24 25 am 31 25 26 1 32 25 27 2 33 26 28 ar 34 26 32 ar 35 28 29 ar 36 29 30 ar 37 30 31 ar 38 30 33 1 39 31 32 ar 40 34 35 ar 41 35 36 ar 42 35 43 ar 43 36 37 ar 44 36 46 ar 45 37 38 ar 46 37 39 ar 47 38 42 ar 48 39 40 ar 49 40 41 ar 50 41 42 ar 51 43 44 ar 52 44 45 ar 53 45 46 ar 54 47 48 am 55 47 49 2 56 48 50 1 57 50 51 2 58 50 52 2 59 50 53 1 60 53 54 1 61 54 55 1 62 55 53 1 63 1 56 1 64 2 57 1 65 2 58 1 66 3 59 1 67 5 60 1 68 5 61 1 69 7 62 1 70 11 63 1 71 11 64 1 72 12 65 1 73 12 66 1 74 13 67 1 75 14 68 1 76 14 69 1 77 15 70 1 78 15 71 1 79 16 72 1 80 16 73 1 81 17 74 1 82 18 75 1 83 19 76 1 84 21 77 1 85 21 78 1 86 24 79 1 87 29 80 1 88 32 81 1 89 33 82 1 90 33 83 1 91 33 84 1 92 39 85 1 93 40 86 1 94 41 87 1 95 42 88 1 96 43 89 1 97 44 90 1 98 45 91 1 99 46 92 1 100 48 93 1 101 53 94 1 102 54 95 1 103 54 96 1 104 55 97 1 105 55 98 1 @MOLECULE FDBD01795 63 65 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.2061 0.0593 -1.2080 P.3 1 UNK 0.3447 2 O -0.5523 1.8794 -0.7182 O.3 1 UNK -0.3584 3 O1 -0.1164 -0.8763 -1.1621 O.3 1 UNK -0.4306 4 O2 2.1687 -0.3956 -2.2739 O.2 1 UNK -0.2565 5 O3 5.2309 0.8039 -0.0653 O.3 1 UNK -0.4608 6 O4 4.1909 -1.0981 0.7169 O.2 1 UNK -0.2491 7 N -3.3571 2.2606 -0.0121 N.ar 1 UNK -0.1617 8 N1 1.7742 0.2301 0.3380 N.3 1 UNK -0.2209 9 N2 -5.1951 1.2006 -0.6334 N.ar 1 UNK -0.2990 10 N3 -2.4413 0.6680 1.5716 N.ar 1 UNK -0.1731 11 N4 -3.8817 -1.2928 1.7621 N.ar 1 UNK -0.2186 12 N5 -5.9083 -1.5247 0.5107 N.pl3 1 UNK -0.3412 13 C -1.2172 3.1096 -0.9678 C.3 1 UNK 0.1158 14 C1 -2.3419 3.3116 0.0515 C.3 1 UNK 0.1797 15 C2 0.4902 1.6499 -1.6569 C.3 1 UNK 0.1488 16 C3 2.9763 1.0131 0.5729 C.3 1 UNK 0.1109 17 C4 -0.1793 4.2178 -0.8568 C.3 1 UNK -0.0327 18 C5 -3.3525 1.1011 0.6873 C.ar 1 UNK 0.3348 19 C6 2.9276 1.6250 1.9663 C.3 1 UNK -0.0389 20 C7 -4.4702 2.2887 -0.7899 C.ar 1 UNK 0.2477 21 C8 -4.5081 0.4496 0.2870 C.ar 1 UNK 0.1768 22 C9 4.1744 0.0927 0.4333 C.2 1 UNK 0.3247 23 C10 -0.1250 -2.2117 -0.8615 C.ar 1 UNK 0.1290 24 C11 6.5269 0.3498 0.3383 C.3 1 UNK 0.0975 25 C12 -4.7602 -0.7929 0.8599 C.ar 1 UNK 0.1499 26 C13 1.0697 -2.8597 -0.5656 C.ar 1 UNK -0.0195 27 C14 -1.3285 -2.9090 -0.8550 C.ar 1 UNK -0.0195 28 C15 7.5888 1.2165 -0.3210 C.3 1 UNK -0.0280 29 C16 6.6223 0.3925 1.8558 C.3 1 UNK -0.0280 30 C17 -2.7929 -0.5423 2.0575 C.ar 1 UNK 0.1247 31 C18 1.0608 -4.2207 -0.2601 C.ar 1 UNK -0.0583 32 C19 -1.3373 -4.2700 -0.5493 C.ar 1 UNK -0.0583 33 C20 -0.1425 -4.9258 -0.2519 C.ar 1 UNK -0.0615 34 H 1.9566 -0.7085 0.6932 H 1 UNK 0.1333 35 H1 -6.0436 0.9753 -1.0789 H 1 UNK 0.1712 36 H2 -6.0764 -2.4030 0.9226 H 1 UNK 0.1438 37 H3 -6.5444 -1.1590 -0.1458 H 1 UNK 0.1438 38 H4 -1.6597 3.1162 -1.9420 H 1 UNK 0.0657 39 H5 -1.9168 3.3179 1.0334 H 1 UNK 0.1058 40 H6 -2.8228 4.2396 -0.1776 H 1 UNK 0.1058 41 H7 0.0963 1.6148 -2.6511 H 1 UNK 0.0687 42 H8 1.2201 2.4321 -1.6366 H 1 UNK 0.0687 43 H9 3.0506 1.8105 -0.1367 H 1 UNK 0.0578 44 H10 0.2563 4.2019 0.1204 H 1 UNK 0.0257 45 H11 -0.6494 5.1646 -1.0224 H 1 UNK 0.0257 46 H12 0.5847 4.0658 -1.5904 H 1 UNK 0.0257 47 H13 2.8530 0.8457 2.6957 H 1 UNK 0.0250 48 H14 2.0763 2.2685 2.0437 H 1 UNK 0.0250 49 H15 3.8193 2.1908 2.1387 H 1 UNK 0.0250 50 H16 -4.7168 3.0650 -1.4237 H 1 UNK 0.1599 51 H17 6.6866 -0.6612 0.0265 H 1 UNK 0.0728 52 H18 1.9588 -2.3358 -0.5721 H 1 UNK 0.0654 53 H19 -2.2111 -2.4216 -1.0754 H 1 UNK 0.0654 54 H20 7.4516 2.2356 -0.0251 H 1 UNK 0.0265 55 H21 7.5024 1.1392 -1.3847 H 1 UNK 0.0265 56 H22 8.5595 0.8844 -0.0170 H 1 UNK 0.0265 57 H23 6.4659 1.3952 2.1949 H 1 UNK 0.0265 58 H24 7.5921 0.0597 2.1617 H 1 UNK 0.0265 59 H25 5.8760 -0.2474 2.2782 H 1 UNK 0.0265 60 H26 -2.1438 -0.9511 2.7478 H 1 UNK 0.1050 61 H27 1.9447 -4.7059 -0.0401 H 1 UNK 0.0619 62 H28 -2.2277 -4.7917 -0.5431 H 1 UNK 0.0619 63 H29 -0.1490 -5.9327 -0.0258 H 1 UNK 0.0618 @BOND 1 1 3 1 2 1 4 2 3 1 8 1 4 1 15 1 5 2 13 1 6 2 15 1 7 3 23 1 8 5 22 1 9 5 24 1 10 6 22 2 11 7 14 1 12 7 18 ar 13 7 20 ar 14 8 16 1 15 9 20 ar 16 9 21 ar 17 10 18 ar 18 10 30 ar 19 11 25 ar 20 11 30 ar 21 12 25 1 22 13 14 1 23 13 17 1 24 16 19 1 25 16 22 1 26 18 21 ar 27 21 25 ar 28 23 26 ar 29 23 27 ar 30 24 28 1 31 24 29 1 32 26 31 ar 33 27 32 ar 34 31 33 ar 35 32 33 ar 36 8 34 1 37 9 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 17 44 1 47 17 45 1 48 17 46 1 49 19 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 24 51 1 54 26 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 59 29 57 1 60 29 58 1 61 29 59 1 62 30 60 1 63 31 61 1 64 32 62 1 65 33 63 1 @MOLECULE FDBD01796 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 Br 19.7354 -4.1061 -1.7718 Br 1 UNK -0.1126 2 C 14.1539 -5.3082 -0.2113 C.3 1 UNK 0.1135 3 C1 15.3118 -4.2882 -0.3475 C.3 1 UNK 0.0303 4 C2 14.5847 -6.6171 0.4912 C.3 1 UNK 0.0303 5 C3 16.0323 -7.0345 0.1347 C.3 1 UNK 0.0140 6 C4 16.6771 -4.9703 -0.6060 C.3 1 UNK 0.0140 7 C5 16.2113 -7.2519 -1.3874 C.3 1 UNK 0.1332 8 C6 16.6594 -5.8142 -1.9036 C.3 1 UNK 0.1332 9 O 15.4232 -6.4118 -2.1868 O.3 1 UNK -0.3566 10 O1 13.0462 -4.7345 0.4983 O.3 1 UNK -0.4605 11 C7 12.4402 -3.7572 -0.1868 C.2 1 UNK 0.3171 12 C8 11.2934 -3.1081 0.5386 C.3 1 UNK 0.1044 13 O2 12.7740 -3.4036 -1.3079 O.2 1 UNK -0.2501 14 C9 10.1127 -4.0879 0.6854 C.3 1 UNK 0.0612 15 O3 10.4541 -5.1277 1.6059 O.3 1 UNK -0.3939 16 C10 10.8348 -1.8231 -0.1467 C.ar 1 UNK -0.0315 17 C11 10.1665 -1.8728 -1.3734 C.ar 1 UNK -0.0577 18 C12 11.0871 -0.5903 0.4605 C.ar 1 UNK -0.0577 19 C13 9.7562 -0.6907 -1.9948 C.ar 1 UNK -0.0615 20 C14 10.6759 0.5921 -0.1601 C.ar 1 UNK -0.0615 21 C15 10.0115 0.5420 -1.3883 C.ar 1 UNK -0.0617 22 N 16.9593 -5.9386 0.4666 N.4 1 UNK 0.2494 23 C16 18.3632 -6.3815 0.3674 C.3 1 UNK -0.0296 24 C17 18.6643 -7.5794 1.2905 C.3 1 UNK -0.0127 25 C18 19.2062 -7.0700 2.6388 C.3 1 UNK -0.0511 26 C19 19.4533 -8.2663 3.5761 C.3 1 UNK -0.0651 27 C20 16.7452 -5.3735 1.8115 C.3 1 UNK -0.0406 28 H 21.2454 -4.1061 -1.7718 H 1 UNK 0.1126 29 H1 13.8590 -5.5541 -1.2100 H 1 UNK 0.0738 30 H2 15.3776 -3.7213 0.5576 H 1 UNK 0.0357 31 H3 15.0966 -3.6634 -1.1891 H 1 UNK 0.0357 32 H4 13.9191 -7.4006 0.1945 H 1 UNK 0.0357 33 H5 14.5469 -6.4464 1.5468 H 1 UNK 0.0357 34 H6 16.2284 -7.9347 0.6789 H 1 UNK 0.0880 35 H7 17.4008 -4.1843 -0.6650 H 1 UNK 0.0880 36 H8 16.4618 -8.2906 -1.4436 H 1 UNK 0.0681 37 H9 17.3876 -5.3184 -2.5109 H 1 UNK 0.0681 38 H10 11.6479 -2.8450 1.5133 H 1 UNK 0.0485 39 H11 9.8880 -4.5180 -0.2682 H 1 UNK 0.0568 40 H12 9.2591 -3.5580 1.0535 H 1 UNK 0.0568 41 H13 11.2278 -5.6107 1.2757 H 1 UNK 0.2094 42 H14 9.9761 -2.7833 -1.8203 H 1 UNK 0.0621 43 H15 11.5774 -0.5530 1.3678 H 1 UNK 0.0621 44 H16 9.2647 -0.7279 -2.9015 H 1 UNK 0.0618 45 H17 10.8629 1.5024 0.2886 H 1 UNK 0.0618 46 H18 9.7093 1.4154 -1.8475 H 1 UNK 0.0618 47 H19 19.0013 -5.5672 0.6408 H 1 UNK 0.0815 48 H20 18.5383 -6.6928 -0.6412 H 1 UNK 0.0815 49 H21 19.3950 -8.2100 0.8285 H 1 UNK 0.0317 50 H22 17.7649 -8.1348 1.4563 H 1 UNK 0.0317 51 H23 18.4918 -6.4094 3.0840 H 1 UNK 0.0264 52 H24 20.1251 -6.5455 2.4793 H 1 UNK 0.0264 53 H25 18.5342 -8.7905 3.7353 H 1 UNK 0.0230 54 H26 19.8295 -7.9132 4.5135 H 1 UNK 0.0230 55 H27 20.1679 -8.9266 3.1309 H 1 UNK 0.0230 56 H28 15.7307 -5.0459 1.9034 H 1 UNK 0.0778 57 H29 17.4030 -4.5424 1.9580 H 1 UNK 0.0778 58 H30 16.9465 -6.1221 2.5491 H 1 UNK 0.0778 @BOND 1 2 3 1 2 2 4 1 3 2 10 1 4 4 5 1 5 5 7 1 6 5 22 1 7 3 6 1 8 6 8 1 9 6 22 1 10 7 8 1 11 7 9 1 12 8 9 1 13 10 11 1 14 11 13 2 15 11 12 1 16 12 14 1 17 12 16 1 18 14 15 1 19 16 17 ar 20 16 18 ar 21 17 19 ar 22 18 20 ar 23 19 21 ar 24 20 21 ar 25 22 23 1 26 22 27 1 27 23 24 1 28 24 25 1 29 25 26 1 30 1 28 1 31 2 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 8 37 1 40 12 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 17 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 21 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 26 55 1 58 27 56 1 59 27 57 1 60 27 58 1 @MOLECULE FDBD01797 40 43 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2989 -1.0439 0.5113 N.4 1 UNK 0.2366 2 C 0.5152 -1.1270 -0.0970 C.2 1 UNK -0.0262 3 C1 1.1404 0.0774 -0.1140 C.2 1 UNK 0.0084 4 C2 1.3325 -2.4080 -0.0174 C.3 1 UNK 0.0137 5 C3 2.6591 0.1633 -0.0354 C.3 1 UNK -0.0053 6 C4 2.8387 -2.2191 -0.2261 C.3 1 UNK -0.0277 7 C5 -0.9667 -1.3081 -0.1224 C.ar 1 UNK -0.0177 8 C6 0.4437 1.3942 -0.1696 C.ar 1 UNK -0.0131 9 C7 -1.8200 -0.5249 0.6872 C.ar 1 UNK -0.0356 10 C8 -0.6778 1.6712 0.6416 C.ar 1 UNK -0.0355 11 C9 -1.2697 0.6020 1.5278 C.3 1 UNK -0.0013 12 C10 4.7553 -0.9275 0.4517 C.3 1 UNK -0.0428 13 C11 -1.5497 -2.2942 -0.9383 C.ar 1 UNK -0.0540 14 C12 0.9308 2.4117 -1.0091 C.ar 1 UNK -0.0539 15 C13 -3.2070 -0.7528 0.6760 C.ar 1 UNK -0.0577 16 C14 -1.2802 2.9394 0.5953 C.ar 1 UNK -0.0577 17 C15 -2.9297 -2.5105 -0.9416 C.ar 1 UNK -0.0612 18 C16 0.3234 3.6682 -1.0461 C.ar 1 UNK -0.0612 19 C17 -3.7575 -1.7441 -0.1310 C.ar 1 UNK -0.0615 20 C18 -0.7798 3.9327 -0.2429 C.ar 1 UNK -0.0615 21 H 3.0355 -1.1465 1.4913 H 1 UNK 0.2034 22 H1 0.9734 -3.0800 -0.7687 H 1 UNK 0.0365 23 H2 1.2095 -2.7843 0.9767 H 1 UNK 0.0365 24 H3 3.0384 0.3277 -1.0223 H 1 UNK 0.0867 25 H4 2.8898 0.9661 0.6334 H 1 UNK 0.0867 26 H5 3.3574 -3.0856 0.1275 H 1 UNK 0.0818 27 H6 3.0355 -2.0805 -1.2687 H 1 UNK 0.0818 28 H7 -0.5098 0.2203 2.1772 H 1 UNK 0.0362 29 H8 -2.0637 1.0270 2.1056 H 1 UNK 0.0362 30 H9 5.0630 -0.8183 -0.5673 H 1 UNK 0.0778 31 H10 5.2007 -1.8076 0.8664 H 1 UNK 0.0778 32 H11 5.0679 -0.0715 1.0124 H 1 UNK 0.0778 33 H12 -0.9461 -2.8693 -1.5465 H 1 UNK 0.0624 34 H13 1.7508 2.2266 -1.6077 H 1 UNK 0.0624 35 H14 -3.8236 -0.1791 1.2724 H 1 UNK 0.0621 36 H15 -2.1015 3.1369 1.1881 H 1 UNK 0.0621 37 H16 -3.3350 -3.2411 -1.5474 H 1 UNK 0.0618 38 H17 0.6939 4.4015 -1.6706 H 1 UNK 0.0618 39 H18 -4.7762 -1.9091 -0.1272 H 1 UNK 0.0618 40 H19 -1.2268 4.8625 -0.2676 H 1 UNK 0.0618 @BOND 1 1 5 1 2 1 6 1 3 1 12 1 4 2 3 2 5 2 4 1 6 2 7 1 7 3 5 1 8 3 8 1 9 4 6 1 10 7 9 ar 11 7 13 ar 12 8 10 ar 13 8 14 ar 14 9 11 1 15 9 15 ar 16 10 11 1 17 10 16 ar 18 13 17 ar 19 14 18 ar 20 15 19 ar 21 16 20 ar 22 17 19 ar 23 18 20 ar 24 1 21 1 25 4 22 1 26 4 23 1 27 5 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 @MOLECULE FDBD01798 63 64 0 0 0 SMALL GASTEIGER @ATOM 1 I -4.4978 2.7657 2.0059 I 1 UNK -0.0411 2 I1 -7.6282 -1.4936 -1.0461 I 1 UNK -0.0411 3 I2 -1.5256 -1.6748 -0.9492 I 1 UNK -0.0422 4 I3 3.8711 2.8437 -1.2503 I 1 UNK -0.0411 5 I4 1.5180 -1.3721 2.4840 I 1 UNK -0.0412 6 I5 7.0905 -2.1614 0.1160 I 1 UNK -0.0423 7 O -1.5434 0.5973 1.9255 O.2 1 UNK -0.2701 8 O1 1.0298 1.4535 -1.4914 O.2 1 UNK -0.2737 9 O2 -4.5697 -2.3931 -2.8536 O.2 1 UNK -0.2701 10 O3 -8.6769 2.6106 0.2525 O.2 1 UNK -0.2756 11 O4 6.3372 0.3914 -2.4033 O.2 1 UNK -0.2701 12 O5 3.9292 -3.7641 1.0846 O.co2 1 UNK -0.5446 13 O6 9.9923 0.9512 0.0915 O.3 1 UNK -0.3935 14 O7 4.8533 -2.8674 2.9576 O.co2 1 UNK -0.5446 15 N -6.9494 1.0864 0.7605 N.am 1 UNK -0.2728 16 N1 -1.4576 1.8986 0.0082 N.am 1 UNK -0.3027 17 N2 1.8246 1.3079 0.7145 N.am 1 UNK -0.2825 18 N3 7.2595 1.5053 -0.5907 N.am 1 UNK -0.3091 19 N4 -4.6179 -3.7114 -0.9467 N.am 1 UNK -0.3144 20 C -5.7461 0.4735 0.3818 C.ar 1 UNK 0.0638 21 C1 -3.3316 0.4018 0.4212 C.ar 1 UNK 0.0654 22 C2 -4.5283 1.0113 0.7980 C.ar 1 UNK 0.0489 23 C3 -4.5705 -1.2834 -0.7878 C.ar 1 UNK 0.0654 24 C4 -5.7671 -0.6739 -0.4112 C.ar 1 UNK 0.0489 25 C5 -3.3526 -0.7455 -0.3718 C.ar 1 UNK 0.0397 26 C6 3.0008 0.5325 0.5802 C.ar 1 UNK 0.0613 27 C7 -2.0536 0.9663 0.8584 C.2 1 UNK 0.2466 28 C8 5.2058 0.2207 -0.3566 C.ar 1 UNK 0.0653 29 C9 -0.1863 2.5262 0.2884 C.3 1 UNK 0.0887 30 C10 4.0465 0.9850 -0.2243 C.ar 1 UNK 0.0487 31 C11 3.1144 -0.6843 1.2526 C.ar 1 UNK 0.0454 32 C12 4.2737 -1.4486 1.1205 C.ar 1 UNK 0.0261 33 C13 5.3194 -0.9960 0.3159 C.ar 1 UNK 0.0364 34 C14 0.9492 1.7037 -0.2932 C.2 1 UNK 0.2344 35 C15 -7.6446 0.5804 1.9803 C.3 1 UNK 0.0083 36 C16 -4.5932 -2.4886 -1.6184 C.2 1 UNK 0.2459 37 C17 -7.5822 2.1105 -0.0183 C.2 1 UNK 0.2165 38 C18 6.3020 0.6951 -1.2026 C.2 1 UNK 0.2462 39 C19 8.3868 2.0702 -1.2970 C.3 1 UNK 0.0351 40 C20 -6.8451 2.6372 -1.2284 C.3 1 UNK 0.0127 41 C21 4.3927 -2.7256 1.8261 C.2 1 UNK 0.0737 42 C22 9.5896 1.1454 -1.2580 C.3 1 UNK 0.0597 43 C23 -4.6186 -4.9875 -1.6252 C.3 1 UNK 0.0004 44 H 10.7611 0.3602 0.1177 H 1 UNK 0.2095 45 H1 -1.9261 2.1407 -0.8232 H 1 UNK 0.1495 46 H2 1.5991 1.6017 1.6267 H 1 UNK 0.1549 47 H3 7.1623 1.7017 0.3691 H 1 UNK 0.1491 48 H4 -4.6357 -3.7045 0.0376 H 1 UNK 0.1487 49 H5 -0.0579 2.6051 1.3477 H 1 UNK 0.0558 50 H6 -0.1738 3.4991 -0.1569 H 1 UNK 0.0558 51 H7 -7.0455 -0.1747 2.4448 H 1 UNK 0.0433 52 H8 -8.5915 0.1651 1.7048 H 1 UNK 0.0433 53 H9 -7.7952 1.3880 2.6658 H 1 UNK 0.0433 54 H10 8.6502 3.0022 -0.8421 H 1 UNK 0.0485 55 H11 8.1052 2.2108 -2.3197 H 1 UNK 0.0485 56 H12 -7.4360 3.3907 -1.7059 H 1 UNK 0.0323 57 H13 -6.6671 1.8356 -1.9144 H 1 UNK 0.0323 58 H14 -5.9105 3.0582 -0.9214 H 1 UNK 0.0323 59 H15 9.3293 0.2027 -1.6921 H 1 UNK 0.0573 60 H16 10.3943 1.5820 -1.8118 H 1 UNK 0.0573 61 H17 -4.5977 -4.8289 -2.6832 H 1 UNK 0.0426 62 H18 -5.5027 -5.5302 -1.3633 H 1 UNK 0.0426 63 H19 -3.7558 -5.5481 -1.3315 H 1 UNK 0.0426 @BOND 1 1 22 1 2 2 24 1 3 3 25 1 4 4 30 1 5 5 31 1 6 6 33 1 7 7 27 2 8 8 34 2 9 9 36 2 10 10 37 2 11 11 38 2 12 12 41 ar 13 13 42 1 14 14 41 ar 15 15 20 1 16 15 35 1 17 15 37 am 18 16 27 am 19 16 29 1 20 17 26 1 21 17 34 am 22 18 38 am 23 18 39 1 24 19 36 am 25 19 43 1 26 20 22 ar 27 20 24 ar 28 21 22 ar 29 21 25 ar 30 21 27 1 31 23 24 ar 32 23 25 ar 33 23 36 1 34 26 30 ar 35 26 31 ar 36 28 30 ar 37 28 33 ar 38 28 38 1 39 29 34 1 40 31 32 ar 41 32 33 ar 42 32 41 1 43 37 40 1 44 39 42 1 45 13 44 1 46 16 45 1 47 17 46 1 48 18 47 1 49 19 48 1 50 29 49 1 51 29 50 1 52 35 51 1 53 35 52 1 54 35 53 1 55 39 54 1 56 39 55 1 57 40 56 1 58 40 57 1 59 40 58 1 60 42 59 1 61 42 60 1 62 43 61 1 63 43 62 1 64 43 63 1 @MOLECULE FDBD01799 7 5 0 0 0 SMALL USER_CHARGES @ATOM 1 Tc -0.8149 -0.0018 -0.0031 Tc 1 UNK 0.0000 2 Na 2.8683 0.2237 0.0034 Na 1 UNK 0.0000 3 O 0.8836 2.0780 -0.0020 O.3 1 UNK 0.0000 4 O1 -2.4251 -1.9992 0.0021 O.2 1 UNK 0.0000 5 O2 -1.9395 0.9941 0.0012 O.2 1 UNK 0.0000 6 O3 0.4115 -0.9290 -0.0006 O.2 1 UNK 0.0000 7 H 0.3798 2.9069 -0.0033 H 1 UNK 0.0000 @BOND 1 1 3 1 2 1 4 2 3 1 5 2 4 1 6 2 5 3 7 1 @MOLECULE FDBD01802 78 80 0 0 0 SMALL USER_CHARGES @ATOM 1 N -3.9341 -0.2023 -0.7872 N.am 1 UNK -0.2761 2 C -3.7838 1.1173 -1.3035 C.3 1 UNK 0.1003 3 C1 -5.0764 -0.6012 -1.3071 C.2 1 UNK 0.2401 4 C2 -5.1626 0.7496 -1.9750 C.3 1 UNK 0.1277 5 C3 -3.2525 -0.7576 0.3551 C.3 1 UNK 0.0807 6 S -3.6830 1.9463 0.3048 S.3 1 UNK -0.1275 7 C4 -2.7631 0.5427 1.0482 C.3 1 UNK 0.0366 8 N1 -6.2291 1.5154 -1.3571 N.am 1 UNK -0.3015 9 C5 -2.1522 -1.6884 -0.0728 C.2 1 UNK 0.0635 10 C6 -7.5045 1.2559 -1.7026 C.2 1 UNK 0.2180 11 C7 6.2546 -0.2142 -0.2867 C.2 1 UNK 0.3394 12 O -5.7921 -1.5862 -1.2329 O.2 1 UNK -0.2734 13 C8 4.7946 -0.5317 -0.0599 C.ar 1 UNK 0.0591 14 O1 -1.5742 -1.4704 -1.1719 O.co2 1 UNK -0.5478 15 O2 -7.8315 0.4264 -2.5360 O.2 1 UNK -0.2754 16 O3 6.6353 0.9403 -0.1625 O.2 1 UNK -0.2450 17 C9 -8.5579 2.0530 -0.9920 C.3 1 UNK 0.0491 18 C10 4.3424 -1.8488 -0.1783 C.ar 1 UNK -0.0460 19 C11 3.8924 0.4844 0.2688 C.ar 1 UNK -0.0460 20 O4 7.0866 -1.2106 -0.6187 O.3 1 UNK -0.4558 21 O5 -1.8748 -2.6535 0.6875 O.co2 1 UNK -0.5478 22 C12 2.1005 -1.1359 0.3859 C.ar 1 UNK 0.0246 23 C13 -3.0553 0.4913 2.5589 C.3 1 UNK -0.0486 24 C14 -1.2645 0.8146 0.8063 C.3 1 UNK -0.0486 25 N2 10.1547 0.4919 0.5311 N.4 1 UNK 0.2372 26 N3 0.8038 -1.4315 0.6143 N.pl3 1 UNK -0.3580 27 C15 2.9972 -2.1520 0.0460 C.ar 1 UNK -0.0403 28 C16 2.5459 0.1842 0.4904 C.ar 1 UNK -0.0403 29 C17 -8.9350 1.3272 0.2944 C.ar 1 UNK -0.0386 30 C18 8.4467 -0.7768 -0.7704 C.3 1 UNK 0.1323 31 C19 9.0781 -0.5093 0.6125 C.3 1 UNK 0.0032 32 C20 9.6342 1.7814 0.0486 C.3 1 UNK -0.0347 33 C21 11.2549 0.0110 -0.3202 C.3 1 UNK -0.0347 34 C22 -8.0331 1.2752 1.3604 C.ar 1 UNK -0.0581 35 C23 -10.1847 0.7119 0.4048 C.ar 1 UNK -0.0581 36 C24 10.4787 2.9377 0.6160 C.3 1 UNK -0.0245 37 C25 12.5835 0.6508 0.1249 C.3 1 UNK -0.0245 38 C26 -10.5271 0.0318 1.5762 C.ar 1 UNK -0.0615 39 C27 -8.3753 0.5931 2.5309 C.ar 1 UNK -0.0615 40 C28 -9.6205 -0.0318 2.6376 C.ar 1 UNK -0.0617 41 H -3.0890 1.6449 -1.9230 H 1 UNK 0.0640 42 H1 -5.3223 0.8586 -3.0274 H 1 UNK 0.0622 43 H2 -3.8405 -1.3757 1.0009 H 1 UNK 0.0576 44 H3 -6.0233 2.2144 -0.6951 H 1 UNK 0.1495 45 H4 -9.4206 2.1484 -1.6178 H 1 UNK 0.0407 46 H5 -8.1844 3.0294 -0.7637 H 1 UNK 0.0407 47 H6 5.0038 -2.5993 -0.4320 H 1 UNK 0.0626 48 H7 4.2219 1.4592 0.3480 H 1 UNK 0.0626 49 H8 -4.0969 0.3023 2.7145 H 1 UNK 0.0244 50 H9 -2.7921 1.4275 3.0051 H 1 UNK 0.0244 51 H10 -2.4799 -0.2916 3.0070 H 1 UNK 0.0244 52 H11 -1.0734 0.8481 -0.2460 H 1 UNK 0.0244 53 H12 -0.6840 0.0326 1.2495 H 1 UNK 0.0244 54 H13 -0.9963 1.7517 1.2476 H 1 UNK 0.0244 55 H14 10.5268 0.6360 1.4698 H 1 UNK 0.2034 56 H15 0.4906 -2.3619 0.5405 H 1 UNK 0.1423 57 H16 0.1709 -0.7167 0.8547 H 1 UNK 0.1423 58 H17 2.6661 -3.1257 -0.0393 H 1 UNK 0.0636 59 H18 1.8815 0.9363 0.7309 H 1 UNK 0.0636 60 H19 8.4683 0.1231 -1.3489 H 1 UNK 0.0752 61 H20 9.0045 -1.5434 -1.2666 H 1 UNK 0.0752 62 H21 8.3200 -0.1510 1.2771 H 1 UNK 0.0848 63 H22 9.4987 -1.4252 0.9717 H 1 UNK 0.0848 64 H23 8.6190 1.8949 0.3671 H 1 UNK 0.0812 65 H24 9.6845 1.8020 -1.0200 H 1 UNK 0.0812 66 H25 11.0574 0.2760 -1.3379 H 1 UNK 0.0812 67 H26 11.3296 -1.0526 -0.2302 H 1 UNK 0.0812 68 H27 -7.1150 1.7402 1.2833 H 1 UNK 0.0620 69 H28 -10.8546 0.7598 -0.3788 H 1 UNK 0.0620 70 H29 10.4322 2.9222 1.6849 H 1 UNK 0.0281 71 H30 10.0954 3.8695 0.2558 H 1 UNK 0.0281 72 H31 11.4952 2.8247 0.3015 H 1 UNK 0.0281 73 H32 12.5141 1.7149 0.0368 H 1 UNK 0.0281 74 H33 13.3776 0.2925 -0.4963 H 1 UNK 0.0281 75 H34 12.7817 0.3894 1.1434 H 1 UNK 0.0281 76 H35 -11.4496 -0.4236 1.6576 H 1 UNK 0.0618 77 H36 -7.7080 0.5508 3.3170 H 1 UNK 0.0618 78 H37 -9.8706 -0.5402 3.5002 H 1 UNK 0.0618 @BOND 1 2 1 1 2 1 3 am 3 2 4 1 4 4 3 1 5 4 8 1 6 1 5 1 7 5 9 1 8 2 6 1 9 6 7 1 10 7 5 1 11 8 10 am 12 3 12 2 13 11 13 1 14 9 14 ar 15 10 15 2 16 11 16 2 17 10 17 1 18 13 18 ar 19 13 19 ar 20 20 11 1 21 9 21 ar 22 27 22 ar 23 28 22 ar 24 7 23 1 25 7 24 1 26 31 25 1 27 22 26 1 28 18 27 ar 29 19 28 ar 30 17 29 1 31 30 20 1 32 31 30 1 33 25 32 1 34 25 33 1 35 29 34 ar 36 29 35 ar 37 32 36 1 38 33 37 1 39 35 38 ar 40 34 39 ar 41 38 40 ar 42 40 39 ar 43 2 41 1 44 4 42 1 45 5 43 1 46 8 44 1 47 17 45 1 48 17 46 1 49 18 47 1 50 19 48 1 51 23 49 1 52 23 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 57 25 55 1 58 26 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 30 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 32 64 1 67 32 65 1 68 33 66 1 69 33 67 1 70 34 68 1 71 35 69 1 72 36 70 1 73 36 71 1 74 36 72 1 75 37 73 1 76 37 74 1 77 37 75 1 78 38 76 1 79 39 77 1 80 40 78 1 @MOLECULE FDBD01803 2 1 0 0 0 SMALL USER_CHARGES @ATOM 1 Zn -0.4413 -2.6200 -0.0001 Zn 1 UNK 0.0000 2 O 1.2668 -2.6222 0.0008 O.2 1 UNK 0.0000 @BOND 1 1 2 2 @MOLECULE FDBD01804 8 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5643 0.5679 -0.5700 O.3 1 UNK 0.0000 2 O1 2.4812 -0.9750 0.6966 O.3 1 UNK 0.0000 3 O2 3.6139 -0.4257 -1.3589 O.2 1 UNK 0.0000 4 O3 3.6086 1.1421 0.5547 O.2 1 UNK 0.0000 5 S 2.9384 0.1181 -0.2076 S.O2 1 UNK 0.0000 6 Zn 0.6566 -0.6520 0.5060 Zn 1 UNK 0.0000 7 H 1.6206 1.3148 -1.1863 H 1 UNK 0.0000 8 H1 2.0296 -0.5916 1.4647 H 1 UNK 0.0000 @BOND 1 5 1 1 2 5 4 2 3 5 3 2 4 5 2 1 5 1 7 1 6 2 8 1 @MOLECULE FDBD01805 122 127 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.5302 0.0165 2.3929 N.am 1 UNK -0.2761 2 S 6.0406 -0.3875 4.9449 S.3 1 UNK -0.1275 3 C 8.5077 -0.6761 3.6024 C.3 1 UNK -0.0486 4 C1 7.3962 0.4768 3.9009 C.3 1 UNK 0.0366 5 C2 7.8916 1.6284 4.7762 C.3 1 UNK -0.0486 6 C3 6.6384 0.9606 2.6267 C.3 1 UNK 0.0807 7 O 8.5882 1.8931 1.6178 O.co2 1 UNK -0.5478 8 C4 7.4478 1.3969 1.3781 C.2 1 UNK 0.0635 9 O1 6.9086 1.2127 0.2540 O.co2 1 UNK -0.5478 10 C5 4.5277 -1.7367 2.8676 C.3 1 UNK 0.1277 11 N1 4.7670 -2.9739 3.6796 N.am 1 UNK -0.3015 12 C6 3.7174 -3.5139 4.3832 C.2 1 UNK 0.2180 13 O2 2.5964 -3.0031 4.3500 O.2 1 UNK -0.2754 14 C7 3.9421 -4.7636 5.2031 C.3 1 UNK 0.0491 15 C8 5.6692 -6.2997 4.1752 C.ar 1 UNK -0.0581 16 C9 6.8955 -6.9630 4.2253 C.ar 1 UNK -0.0615 17 C10 7.7640 -6.7368 5.2903 C.ar 1 UNK -0.0617 18 C11 7.4238 -5.8224 6.2860 C.ar 1 UNK -0.0615 19 C12 6.2132 -5.1374 6.2198 C.ar 1 UNK -0.0581 20 C13 5.3086 -5.3981 5.1854 C.ar 1 UNK -0.0386 21 C14 5.6582 -1.2666 1.9320 C.2 1 UNK 0.2401 22 O3 6.4890 -1.8521 1.2722 O.2 1 UNK -0.2734 23 C15 4.7781 -0.3862 3.5814 C.3 1 UNK 0.1003 24 C16 -4.2917 7.0729 9.9676 C.ar 1 UNK -0.0581 25 N2 -3.8337 5.6135 3.1216 N.am 1 UNK -0.2761 26 S1 -1.8933 4.2594 4.3076 S.3 1 UNK -0.1275 27 C17 -1.7264 2.7269 2.0224 C.3 1 UNK -0.0486 28 C18 -2.7830 3.4405 2.8767 C.3 1 UNK 0.0366 29 C19 -3.7121 2.3721 3.4821 C.3 1 UNK -0.0486 30 C20 -3.6084 4.5344 2.1500 C.3 1 UNK 0.0807 31 O4 -2.0715 5.9482 0.9743 O.co2 1 UNK -0.5478 32 C21 -2.9181 5.0167 0.8437 C.2 1 UNK 0.0635 33 O5 -3.2766 4.3983 -0.2017 O.co2 1 UNK -0.5478 34 C22 -3.8258 6.2325 5.1144 C.3 1 UNK 0.1277 35 N3 -3.7196 5.5544 6.4432 N.am 1 UNK -0.3015 36 C23 -4.7186 5.6978 7.3815 C.2 1 UNK 0.2180 37 O6 -5.6669 6.4641 7.2244 O.2 1 UNK -0.2754 38 C24 -4.5342 4.8804 8.6491 C.3 1 UNK 0.0491 39 C25 -4.0278 7.7506 11.1598 C.ar 1 UNK -0.0615 40 C26 -3.7148 7.0410 12.3140 C.ar 1 UNK -0.0617 41 C27 -3.6681 5.6503 12.2793 C.ar 1 UNK -0.0615 42 C28 -3.9321 4.9707 11.0869 C.ar 1 UNK -0.0581 43 C29 -4.2414 5.6725 9.9093 C.ar 1 UNK -0.0386 44 C30 -4.7974 5.5820 4.0836 C.2 1 UNK 0.2401 45 O7 -5.8921 5.0642 4.1108 O.2 1 UNK -0.2734 46 C31 -2.7426 5.8802 4.0590 C.3 1 UNK 0.1003 47 N4 12.8115 -4.6471 3.4731 N.4 1 UNK 0.2340 48 N5 13.3285 -2.2952 1.1981 N.4 1 UNK 0.2340 49 C32 11.3827 -3.9492 5.3589 C.ar 1 UNK -0.0030 50 C33 11.7485 -0.4563 1.3538 C.2 1 UNK -0.0072 51 C34 12.5742 -4.7683 4.9759 C.3 1 UNK -0.0075 52 C35 13.0421 -0.8507 0.7600 C.3 1 UNK -0.0078 53 C36 14.0525 -3.9186 3.0324 C.3 1 UNK 0.0077 54 C37 13.8215 -2.4355 2.6200 C.3 1 UNK 0.0077 55 C38 11.5169 -2.7639 6.0953 C.ar 1 UNK -0.0535 56 C39 10.5782 -1.2366 1.0300 C.2 1 UNK -0.0578 57 C40 10.1296 -4.2971 4.8280 C.ar 1 UNK -0.0535 58 C41 11.5762 0.4166 2.3522 C.2 1 UNK -0.0755 59 C42 9.0678 -3.3995 4.8839 C.ar 1 UNK -0.0613 60 C43 10.4555 -1.8543 6.1428 C.ar 1 UNK -0.0613 61 C44 10.2862 0.1557 3.2080 C.3 1 UNK -0.0306 62 C45 9.5089 -1.1862 2.0824 C.2 1 UNK -0.0833 63 C46 10.0746 -1.2107 3.5356 C.3 1 UNK -0.0310 64 C47 9.2729 -2.0751 5.3647 C.ar 1 UNK -0.0617 65 H 8.0758 -1.4370 2.9865 H 1 UNK 0.0244 66 H1 8.8319 -1.1068 4.5267 H 1 UNK 0.0244 67 H2 9.3455 -0.2418 3.0980 H 1 UNK 0.0244 68 H3 7.1000 2.3340 4.9189 H 1 UNK 0.0244 69 H4 8.7175 2.1110 4.2968 H 1 UNK 0.0244 70 H5 8.2040 1.2460 5.7255 H 1 UNK 0.0244 71 H6 6.2634 1.9395 2.8413 H 1 UNK 0.0576 72 H7 3.5715 -2.0560 2.5090 H 1 UNK 0.0622 73 H8 5.6582 -3.3912 3.7082 H 1 UNK 0.1495 74 H9 3.2476 -5.4992 4.8547 H 1 UNK 0.0407 75 H10 3.8165 -4.4395 6.2151 H 1 UNK 0.0407 76 H11 5.0236 -6.4742 3.3892 H 1 UNK 0.0620 77 H12 7.1587 -7.6202 3.4744 H 1 UNK 0.0618 78 H13 8.6599 -7.2464 5.3424 H 1 UNK 0.0618 79 H14 8.0697 -5.6530 7.0729 H 1 UNK 0.0618 80 H15 5.9822 -4.4333 6.9381 H 1 UNK 0.0620 81 H16 3.9347 0.1026 4.0226 H 1 UNK 0.0640 82 H17 -4.5269 7.6097 9.1181 H 1 UNK 0.0620 83 H18 -1.0681 3.4515 1.5906 H 1 UNK 0.0244 84 H19 -2.2104 2.1758 1.2434 H 1 UNK 0.0244 85 H20 -1.1641 2.0559 2.6376 H 1 UNK 0.0244 86 H21 -4.4586 2.8478 4.0832 H 1 UNK 0.0244 87 H22 -3.1385 1.7031 4.0890 H 1 UNK 0.0244 88 H23 -4.1848 1.8230 2.6948 H 1 UNK 0.0244 89 H24 -4.5492 4.1464 1.8194 H 1 UNK 0.0576 90 H25 -3.9557 7.2144 5.5192 H 1 UNK 0.0622 91 H26 -2.9310 5.0021 6.6489 H 1 UNK 0.1495 92 H27 -5.4323 4.3225 8.8134 H 1 UNK 0.0407 93 H28 -3.6693 4.2735 8.4800 H 1 UNK 0.0407 94 H29 -4.0652 8.7816 11.1843 H 1 UNK 0.0618 95 H30 -3.5178 7.5438 13.1934 H 1 UNK 0.0618 96 H31 -3.4384 5.1206 13.1347 H 1 UNK 0.0618 97 H32 -3.8995 3.9393 11.0710 H 1 UNK 0.0620 98 H33 -1.9335 6.5656 3.9162 H 1 UNK 0.0640 99 H34 12.8581 -5.5921 3.0920 H 1 UNK 0.2019 100 H35 12.0363 -4.0812 3.1280 H 1 UNK 0.2019 101 H36 12.4664 -2.8325 1.1058 H 1 UNK 0.2019 102 H37 14.0788 -2.6362 0.5971 H 1 UNK 0.2019 103 H38 13.4353 -4.4138 5.5029 H 1 UNK 0.0866 104 H39 12.3991 -5.7932 5.2284 H 1 UNK 0.0866 105 H40 12.9861 -0.7966 -0.3072 H 1 UNK 0.0866 106 H41 13.8226 -0.1955 1.0864 H 1 UNK 0.0866 107 H42 14.4640 -4.4383 2.1925 H 1 UNK 0.0867 108 H43 14.7090 -3.8997 3.8771 H 1 UNK 0.0867 109 H44 14.7462 -1.9057 2.7155 H 1 UNK 0.0867 110 H45 13.0673 -2.0347 3.2645 H 1 UNK 0.0867 111 H46 12.3945 -2.5635 6.5999 H 1 UNK 0.0622 112 H47 10.4852 -1.7785 0.1567 H 1 UNK 0.0619 113 H48 9.9957 -5.2238 4.3940 H 1 UNK 0.0622 114 H49 12.2313 1.1909 2.5427 H 1 UNK 0.0577 115 H50 8.1282 -3.6948 4.5757 H 1 UNK 0.0618 116 H51 10.5247 -1.0176 6.7430 H 1 UNK 0.0618 117 H52 9.4394 0.5036 2.6542 H 1 UNK 0.0310 118 H53 10.4180 0.6781 4.1325 H 1 UNK 0.0310 119 H54 8.5009 -1.1400 1.8661 H 1 UNK 0.0572 120 H55 9.3688 -1.4070 4.3154 H 1 UNK 0.0310 121 H56 10.8179 -1.8862 3.9045 H 1 UNK 0.0310 122 H57 8.6051 -1.3145 5.1634 H 1 UNK 0.0618 @BOND 1 2 4 1 2 6 4 1 3 2 23 1 4 23 10 1 5 23 1 1 6 10 21 1 7 21 1 am 8 1 6 1 9 26 28 1 10 30 28 1 11 26 46 1 12 46 34 1 13 46 25 1 14 34 44 1 15 44 25 am 16 25 30 1 17 15 16 ar 18 15 20 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 24 39 ar 24 24 43 ar 25 39 40 ar 26 40 41 ar 27 41 42 ar 28 42 43 ar 29 55 49 ar 30 60 55 ar 31 57 49 ar 32 59 57 ar 33 64 59 ar 34 64 60 ar 35 56 50 1 36 62 56 2 37 58 50 2 38 61 58 1 39 63 61 1 40 63 62 1 41 11 12 am 42 12 13 2 43 12 14 1 44 14 20 1 45 4 5 1 46 4 3 1 47 21 22 2 48 8 9 ar 49 8 7 ar 50 38 43 1 51 36 38 1 52 36 37 2 53 35 36 am 54 32 33 ar 55 32 31 ar 56 28 29 1 57 28 27 1 58 44 45 2 59 53 47 1 60 54 53 1 61 54 48 1 62 52 48 1 63 52 50 1 64 51 47 1 65 51 49 1 66 6 8 1 67 10 11 1 68 30 32 1 69 34 35 1 70 3 65 1 71 3 66 1 72 3 67 1 73 5 68 1 74 5 69 1 75 5 70 1 76 6 71 1 77 10 72 1 78 11 73 1 79 14 74 1 80 14 75 1 81 15 76 1 82 16 77 1 83 17 78 1 84 18 79 1 85 19 80 1 86 23 81 1 87 24 82 1 88 27 83 1 89 27 84 1 90 27 85 1 91 29 86 1 92 29 87 1 93 29 88 1 94 30 89 1 95 34 90 1 96 35 91 1 97 38 92 1 98 38 93 1 99 39 94 1 100 40 95 1 101 41 96 1 102 42 97 1 103 46 98 1 104 47 99 1 105 47 100 1 106 48 101 1 107 48 102 1 108 51 103 1 109 51 104 1 110 52 105 1 111 52 106 1 112 53 107 1 113 53 108 1 114 54 109 1 115 54 110 1 116 55 111 1 117 56 112 1 118 57 113 1 119 58 114 1 120 59 115 1 121 60 116 1 122 61 117 1 123 61 118 1 124 62 119 1 125 63 120 1 126 63 121 1 127 64 122 1 @MOLECULE FDBD01806 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.7330 -0.6838 -0.0123 S.O2 1 UNK -0.0044 2 O -2.5229 -1.5672 0.8230 O.2 1 UNK -0.1720 3 O1 -2.2201 -0.2741 -1.3164 O.2 1 UNK -0.1720 4 O2 0.4418 2.9575 -0.8655 O.2 1 UNK -0.2754 5 O3 3.0889 -0.4788 -0.7794 O.co2 1 UNK -0.5478 6 O4 2.4931 0.0797 1.3488 O.co2 1 UNK -0.5478 7 N 0.0963 0.9522 0.3270 N.am 1 UNK -0.2686 8 C -0.0296 -1.3806 -0.2051 C.3 1 UNK 0.1079 9 C1 -1.2284 0.7455 0.9324 C.3 1 UNK 0.1534 10 C2 0.8102 -0.0995 -0.3719 C.3 1 UNK 0.0916 11 C3 -1.5800 2.1665 0.4765 C.3 1 UNK 0.0629 12 C4 -0.1697 2.2029 -0.1437 C.2 1 UNK 0.2210 13 C5 0.0336 -2.2732 -1.4453 C.3 1 UNK -0.0380 14 C6 0.3237 -2.1991 1.0464 C.3 1 UNK -0.0380 15 C7 2.1962 -0.1481 0.1855 C.2 1 UNK 0.0643 16 H -1.5423 0.5298 1.9323 H 1 UNK 0.0750 17 H1 0.9303 0.0523 -1.4243 H 1 UNK 0.0584 18 H2 -1.7432 2.8673 1.2684 H 1 UNK 0.0393 19 H3 -2.4618 2.3872 -0.0880 H 1 UNK 0.0393 20 H4 -0.2134 -1.6970 -2.3124 H 1 UNK 0.0251 21 H5 -0.6638 -3.0781 -1.3414 H 1 UNK 0.0251 22 H6 1.0222 -2.6691 -1.5498 H 1 UNK 0.0251 23 H7 0.2775 -1.5686 1.9097 H 1 UNK 0.0251 24 H8 1.3128 -2.5948 0.9463 H 1 UNK 0.0251 25 H9 -0.3731 -3.0038 1.1547 H 1 UNK 0.0251 @BOND 1 1 2 2 2 1 3 2 3 1 8 1 4 1 9 1 5 4 12 2 6 5 15 ar 7 6 15 ar 8 7 9 1 9 7 10 1 10 7 12 am 11 8 10 1 12 8 13 1 13 8 14 1 14 9 11 1 15 10 15 1 16 11 12 1 17 9 16 1 18 10 17 1 19 11 18 1 20 11 19 1 21 13 20 1 22 13 21 1 23 13 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBD01807 3 1 0 0 0 SMALL GASTEIGER @ATOM 1 Na 1.0678 -1.2731 1.1973 Na 1 UNK 0.0000 2 F 0.8924 1.1464 -1.2641 F 1 UNK 0.0000 3 H 1.7724 1.1464 -1.2641 H 1 UNK 0.0000 @BOND 1 2 3 1 @MOLECULE FDBD01808 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0000 0.0000 0.0000 N.4 1 UNK 0.2099 2 H 0.0000 0.0000 0.0000 H 1 UNK 0.1975 3 H1 0.0000 0.0000 0.0000 H 1 UNK 0.1975 4 H2 0.0000 0.0000 0.0000 H 1 UNK 0.1975 5 H3 0.0000 0.0000 0.0000 H 1 UNK 0.1975 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBD01809 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 F 1.4069 0.5216 -2.1535 F 1 UNK -0.1884 2 O 5.9625 3.3328 -2.2455 O.3 1 UNK -0.3200 3 O1 6.7550 0.1039 -1.6971 O.2 1 UNK -0.1526 4 O2 2.7903 -1.8546 -2.5375 O.2 1 UNK -0.2110 5 O3 0.5211 -0.3880 1.5005 O.2 1 UNK -0.1527 6 O4 4.5353 1.6457 2.0948 O.2 1 UNK -0.2143 7 N 4.8477 1.4259 -1.4500 N.ar 1 UNK -0.0468 8 N1 4.7718 -0.7837 -2.2267 N.ar 1 UNK -0.0464 9 N2 2.5179 0.6020 1.9285 N.ar 1 UNK -0.0490 10 N3 2.4269 -1.5948 1.2094 N.ar 1 UNK -0.0901 11 C 5.5425 0.2695 -1.7908 C.ar 1 UNK 0.6666 12 C1 5.5507 2.6500 -1.0517 C.3 1 UNK 0.2683 13 C2 2.7430 0.4609 -2.0139 C.ar 1 UNK 0.2992 14 C3 3.4706 1.5042 -1.6188 C.ar 1 UNK 0.2215 15 C4 3.4049 -0.8234 -2.2914 C.ar 1 UNK 0.4555 16 C5 6.7695 2.5233 -0.1398 C.3 1 UNK 0.0390 17 C6 7.2962 3.8100 -2.0436 C.3 1 UNK 0.0546 18 C7 7.9327 2.8864 -1.0327 C.3 1 UNK -0.0207 19 C8 1.7436 -0.4579 1.5487 C.ar 1 UNK 0.6627 20 C9 3.8834 0.6252 1.9052 C.ar 1 UNK 0.4200 21 C10 4.5475 -0.6560 1.5877 C.ar 1 UNK 0.1158 22 C11 3.7889 -1.7002 1.2467 C.ar 1 UNK 0.1812 23 H 5.2521 -1.5907 -2.5221 H 1 UNK 0.4575 24 H1 2.0555 1.4121 2.2435 H 1 UNK 0.4575 25 H2 1.9078 -2.3806 0.9224 H 1 UNK 0.4534 26 H3 4.8344 3.1728 -0.4530 H 1 UNK 0.1410 27 H4 2.9956 2.4011 -1.4317 H 1 UNK 0.1408 28 H5 6.8686 1.5226 0.2260 H 1 UNK 0.0357 29 H6 6.7034 3.1491 0.7256 H 1 UNK 0.0357 30 H7 7.2776 4.8120 -1.6688 H 1 UNK 0.0562 31 H8 7.8473 3.8191 -2.9607 H 1 UNK 0.0562 32 H9 8.3417 2.0185 -1.5063 H 1 UNK 0.0290 33 H10 8.7510 3.3312 -0.5059 H 1 UNK 0.0290 34 H11 5.5751 -0.7417 1.6287 H 1 UNK 0.0780 35 H12 4.2369 -2.5988 1.0081 H 1 UNK 0.1375 @BOND 1 8 11 ar 2 8 15 ar 3 7 11 ar 4 7 14 ar 5 13 14 ar 6 13 15 ar 7 9 19 ar 8 9 20 ar 9 10 19 ar 10 10 22 ar 11 21 22 ar 12 20 21 ar 13 2 12 1 14 2 17 1 15 12 16 1 16 16 18 1 17 17 18 1 18 1 13 1 19 7 12 1 20 3 11 2 21 4 15 2 22 5 19 2 23 6 20 2 24 8 23 1 25 9 24 1 26 10 25 1 27 12 26 1 28 14 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 21 34 1 36 22 35 1 @MOLECULE FDBD01810 96 99 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7798 0.1575 O.3 1 UNK -0.3740 2 O1 -0.9619 1.1797 -2.0847 O.2 1 UNK -0.2709 3 N 4.0475 0.6100 -1.1047 N.4 1 UNK 0.2403 4 N1 -5.1887 1.3569 0.4454 N.4 1 UNK 0.2358 5 N2 5.8294 1.7155 1.9601 N.4 1 UNK 0.2346 6 N3 -0.0813 -3.1358 -0.4783 N.4 1 UNK 0.3022 7 N4 1.3654 1.2872 -1.7553 N.am 1 UNK -0.3034 8 N5 -1.9103 -1.7423 -0.0110 N.4 1 UNK 0.3008 9 N6 -2.1716 -4.1359 -0.1085 N.4 1 UNK 0.2985 10 C 4.4021 1.4970 -0.0162 C.3 1 UNK 0.0093 11 C1 2.9986 -0.3240 -0.9514 C.3 1 UNK 0.0007 12 C2 5.4401 0.8254 0.8736 C.3 1 UNK 0.0087 13 C3 -3.0776 0.8453 0.9537 C.3 1 UNK 0.0149 14 C4 -4.0141 1.8811 0.9361 C.3 1 UNK -0.0176 15 C5 -3.7311 -0.3170 0.4568 C.3 1 UNK 0.0504 16 C6 1.6841 0.0144 -1.2730 C.3 1 UNK 0.0713 17 C7 3.2927 -1.6003 -0.4713 C.3 1 UNK 0.0236 18 C8 -5.0275 0.0291 0.1530 C.3 1 UNK -0.0233 19 C9 0.9578 -2.1997 -0.6343 C.3 1 UNK 0.0176 20 C10 4.7738 0.6956 -2.3546 C.3 1 UNK -0.0426 21 C11 2.2723 -2.5382 -0.3127 C.3 1 UNK 0.1063 22 C12 0.6638 -0.9235 -1.1146 C.3 1 UNK 0.0168 23 C13 -3.2269 -1.6470 0.2676 C.3 1 UNK 0.0019 24 C14 -1.7752 1.1164 1.4181 C.3 1 UNK -0.0445 25 C15 -3.7121 3.1796 1.3615 C.3 1 UNK -0.0094 26 C16 -6.4231 2.0889 0.2595 C.3 1 UNK -0.0428 27 C17 4.8213 1.7057 3.0218 C.3 1 UNK -0.0431 28 C18 7.1361 1.3324 2.4981 C.3 1 UNK -0.0431 29 C19 -1.4556 -2.9979 -0.1847 C.3 1 UNK 0.0123 30 C20 -1.4588 2.4106 1.8467 C.3 1 UNK -0.0524 31 C21 -2.4139 3.4249 1.8179 C.3 1 UNK -0.0480 32 C22 -4.0689 -2.7353 0.3728 C.3 1 UNK 0.0316 33 C23 -3.4803 -3.9673 0.1730 C.3 1 UNK -0.0171 34 C24 0.1064 1.7789 -2.1200 C.2 1 UNK 0.2367 35 C25 2.5390 -3.9651 1.5710 C.3 1 UNK 0.0371 36 C26 0.1848 3.1933 -2.5880 C.2 1 UNK -0.0069 37 C27 -0.9161 3.8415 -2.9811 C.2 1 UNK -0.0938 38 H 3.6983 -0.3116 -0.8419 H 1 UNK 0.2036 39 H1 -6.0180 1.9420 0.3441 H 1 UNK 0.2033 40 H2 5.8974 2.6621 1.5863 H 1 UNK 0.2030 41 H3 0.2594 -3.7461 0.2645 H 1 UNK 0.2144 42 H4 -0.2007 -3.3338 -1.4718 H 1 UNK 0.2144 43 H5 2.1183 1.9144 -1.8501 H 1 UNK 0.1495 44 H6 -1.3922 -1.3219 0.7605 H 1 UNK 0.2143 45 H7 -1.7713 -1.2628 -0.9005 H 1 UNK 0.2143 46 H8 -1.7631 -4.7186 0.6222 H 1 UNK 0.2140 47 H9 -2.1313 -4.5611 -1.0348 H 1 UNK 0.2140 48 H10 3.5289 1.7192 0.5608 H 1 UNK 0.0868 49 H11 4.8087 2.4030 -0.4145 H 1 UNK 0.0868 50 H12 2.2903 0.4062 -1.2832 H 1 UNK 0.0870 51 H13 5.0255 -0.0716 1.2839 H 1 UNK 0.0867 52 H14 6.3045 0.5955 0.2863 H 1 UNK 0.0867 53 H15 -2.1568 0.3197 1.0980 H 1 UNK 0.0362 54 H16 -4.1905 2.9150 1.1478 H 1 UNK 0.0854 55 H17 -3.0022 -1.1001 0.4761 H 1 UNK 0.0413 56 H18 2.7178 0.2852 -1.2182 H 1 UNK 0.0556 57 H19 3.7463 -1.4720 0.4892 H 1 UNK 0.0348 58 H20 3.8959 -2.0222 -1.2478 H 1 UNK 0.0348 59 H21 -5.2144 -0.1393 -0.8870 H 1 UNK 0.0819 60 H22 -5.7140 -0.5634 0.7209 H 1 UNK 0.0819 61 H23 1.6726 -2.9349 -0.3288 H 1 UNK 0.0881 62 H24 5.0857 1.7061 -2.5174 H 1 UNK 0.0778 63 H25 4.1392 0.3844 -3.1579 H 1 UNK 0.0778 64 H26 5.6332 0.0595 -2.3120 H 1 UNK 0.0778 65 H27 1.2392 -2.8116 -0.3666 H 1 UNK 0.0655 66 H28 0.2104 -1.0519 -2.0753 H 1 UNK 0.0341 67 H29 0.0603 -0.5016 -0.3383 H 1 UNK 0.0341 68 H30 -3.4491 -2.6934 0.2431 H 1 UNK 0.0861 69 H31 -1.1030 0.8781 0.6205 H 1 UNK 0.0270 70 H32 -1.6942 0.5269 2.3074 H 1 UNK 0.0270 71 H33 -4.3829 3.4191 2.1600 H 1 UNK 0.0320 72 H34 -3.8104 3.7832 0.4835 H 1 UNK 0.0320 73 H35 -7.1718 1.4321 -0.1315 H 1 UNK 0.0778 74 H36 -6.2607 2.8935 -0.4269 H 1 UNK 0.0778 75 H37 -6.7495 2.4824 1.1995 H 1 UNK 0.0778 76 H38 4.7377 0.7182 3.4251 H 1 UNK 0.0777 77 H39 3.8769 2.0079 2.6197 H 1 UNK 0.0777 78 H40 5.1126 2.3839 3.7965 H 1 UNK 0.0777 79 H41 7.0815 0.3402 2.8948 H 1 UNK 0.0777 80 H42 7.4150 2.0125 3.2756 H 1 UNK 0.0777 81 H43 7.8667 1.3645 1.7171 H 1 UNK 0.0777 82 H44 -2.4968 -2.8945 0.0392 H 1 UNK 0.2165 83 H45 -0.6428 2.7424 1.2392 H 1 UNK 0.0265 84 H46 -1.2845 2.2781 2.8941 H 1 UNK 0.0265 85 H47 -2.5072 3.7833 2.8218 H 1 UNK 0.0267 86 H48 -2.0262 4.0916 1.0762 H 1 UNK 0.0267 87 H49 -4.8468 -2.6208 -0.3529 H 1 UNK 0.0372 88 H50 -4.4173 -2.7385 1.3845 H 1 UNK 0.0372 89 H51 -3.6597 -4.5245 1.0687 H 1 UNK 0.0820 90 H52 -3.9298 -4.2629 -0.7519 H 1 UNK 0.0820 91 H53 2.7991 -4.9761 1.8059 H 1 UNK 0.0524 92 H54 1.5522 -3.7582 1.9294 H 1 UNK 0.0524 93 H55 3.2349 -3.3000 2.0382 H 1 UNK 0.0524 94 H56 1.0970 3.6755 -2.6084 H 1 UNK 0.0663 95 H57 -1.8306 3.3636 -2.9625 H 1 UNK 0.0536 96 H58 -0.8516 4.8198 -3.3032 H 1 UNK 0.0536 @BOND 1 1 21 1 2 1 35 1 3 2 34 2 4 3 10 1 5 3 11 1 6 3 20 1 7 4 14 1 8 4 18 1 9 4 26 1 10 5 12 1 11 5 27 1 12 5 28 1 13 6 19 1 14 6 29 1 15 7 16 1 16 7 34 am 17 8 23 1 18 8 29 1 19 9 29 1 20 9 33 1 21 10 12 1 22 11 16 1 23 11 17 1 24 13 14 1 25 13 15 1 26 13 24 1 27 14 25 1 28 15 18 1 29 15 23 1 30 16 22 1 31 17 21 1 32 19 21 1 33 19 22 1 34 23 32 1 35 24 30 1 36 25 31 1 37 30 31 1 38 32 33 1 39 34 36 1 40 36 37 2 41 3 38 1 42 4 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 10 48 1 52 10 49 1 53 11 50 1 54 12 51 1 55 12 52 1 56 13 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 17 57 1 61 17 58 1 62 18 59 1 63 18 60 1 64 19 61 1 65 20 62 1 66 20 63 1 67 20 64 1 68 21 65 1 69 22 66 1 70 22 67 1 71 23 68 1 72 24 69 1 73 24 70 1 74 25 71 1 75 25 72 1 76 26 73 1 77 26 74 1 78 26 75 1 79 27 76 1 80 27 77 1 81 27 78 1 82 28 79 1 83 28 80 1 84 28 81 1 85 29 82 1 86 30 83 1 87 30 84 1 88 31 85 1 89 31 86 1 90 32 87 1 91 32 88 1 92 33 89 1 93 33 90 1 94 35 91 1 95 35 92 1 96 35 93 1 97 36 94 1 98 37 95 1 99 37 96 1 @MOLECULE FDBD01811 33 30 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.8221 0.3594 -1.5489 P.3 1 UNK 0.0000 2 P1 3.8454 1.3170 -8.9631 P.3 1 UNK 0.0000 3 Na 1.0411 1.8850 0.4011 Na 1 UNK 0.0000 4 Na1 4.6212 -0.1663 -10.9413 Na 1 UNK 0.0000 5 Na2 3.7770 3.7678 -9.8193 Na 1 UNK 0.0000 6 Na3 2.4223 -1.9436 -0.5049 Na 1 UNK 0.0000 7 O 3.0618 0.9868 -2.3483 O.3 1 UNK 0.0000 8 O1 4.7432 1.2414 -7.6277 O.3 1 UNK 0.0000 9 O2 2.3224 0.2103 -0.1065 O.3 1 UNK -0.6600 10 O3 1.5467 -1.0474 -2.0155 O.3 1 UNK -0.6600 11 O4 0.6984 1.3660 -1.4711 O.2 1 UNK -0.6600 12 O5 4.7846 1.8164 -10.0641 O.3 1 UNK -0.6600 13 O6 2.7981 2.3923 -8.8163 O.3 1 UNK -0.6600 14 O7 3.4233 -0.0738 -9.3703 O.2 1 UNK -0.6600 15 C 4.7622 1.1214 -3.9588 C.ar 1 UNK 0.0000 16 C1 5.2147 1.1955 -5.2994 C.ar 1 UNK 0.0000 17 C2 3.3688 0.9719 -3.6865 C.ar 1 UNK 0.0000 18 C3 2.4433 0.8878 -4.7361 C.ar 1 UNK 0.0000 19 C4 4.2742 1.1071 -6.3435 C.ar 1 UNK 0.0000 20 C5 2.9215 0.9303 -6.0594 C.ar 1 UNK 0.0000 21 C6 5.7311 1.2087 -2.9292 C.ar 1 UNK 0.0000 22 C7 6.5962 1.3663 -5.5494 C.ar 1 UNK 0.0000 23 C8 0.9572 0.7823 -4.5540 C.3 1 UNK 0.0000 24 C9 7.0914 1.3700 -3.1991 C.ar 1 UNK 0.0000 25 C10 7.5248 1.4528 -4.5130 C.ar 1 UNK 0.0000 26 H 2.2532 0.8279 -6.8391 H 1 UNK 0.0000 27 H1 5.4211 1.1511 -1.9465 H 1 UNK 0.0000 28 H2 6.9258 1.4286 -6.5253 H 1 UNK 0.0000 29 H3 0.4831 0.7326 -5.5120 H 1 UNK 0.0000 30 H4 0.6010 1.6408 -4.0239 H 1 UNK 0.0000 31 H5 0.7281 -0.1017 -3.9963 H 1 UNK 0.0000 32 H6 7.7707 1.4273 -2.4243 H 1 UNK 0.0000 33 H7 8.5275 1.5776 -4.7227 H 1 UNK 0.0000 @BOND 1 18 20 ar 2 17 18 ar 3 19 20 ar 4 16 19 ar 5 16 22 ar 6 15 16 ar 7 22 25 ar 8 24 25 ar 9 21 24 ar 10 15 21 ar 11 15 17 ar 12 1 11 2 13 1 10 1 14 1 9 1 15 1 7 1 16 7 17 1 17 18 23 1 18 8 19 1 19 2 8 1 20 2 14 2 21 2 13 1 22 2 12 1 23 20 26 1 24 21 27 1 25 22 28 1 26 23 29 1 27 23 30 1 28 23 31 1 29 24 32 1 30 25 33 1 @MOLECULE FDBD01812 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.0335 2.0425 -1.3411 I 1 UNK -0.0413 2 I1 2.8660 -3.0823 0.4173 I 1 UNK -0.0435 3 I2 -3.0906 -2.9213 0.3626 I 1 UNK -0.0416 4 O 4.8550 2.0499 1.3979 O.co2 1 UNK -0.5498 5 O1 4.8995 1.4089 -0.7807 O.co2 1 UNK -0.5498 6 N -2.4496 0.0995 -0.6743 N.2 1 UNK -0.2384 7 N1 -4.0923 1.5148 0.3789 N.pl3 1 UNK -0.3272 8 C 2.4909 0.0129 -0.6441 C.3 1 UNK -0.0206 9 C1 1.1668 -0.6538 -0.4159 C.ar 1 UNK -0.0187 10 C2 3.0273 0.7391 0.5910 C.3 1 UNK -0.0092 11 C3 -0.0212 0.0377 -0.6528 C.ar 1 UNK 0.0439 12 C4 1.1279 -1.9726 0.0367 C.ar 1 UNK 0.0186 13 C5 -1.2482 -0.5898 -0.4371 C.ar 1 UNK 0.0917 14 C6 -0.0990 -2.6000 0.2525 C.ar 1 UNK -0.0331 15 C7 -1.2871 -1.9086 0.0155 C.ar 1 UNK 0.0408 16 C8 4.3405 1.4280 0.3085 C.2 1 UNK 0.0421 17 C9 -2.9361 0.7567 0.3315 C.2 1 UNK 0.0841 18 C10 -4.9451 1.6578 -0.7925 C.3 1 UNK 0.0012 19 C11 -4.6380 1.9804 1.6460 C.3 1 UNK 0.0012 20 H 2.3800 0.7253 -1.4347 H 1 UNK 0.0317 21 H1 3.1936 -0.7563 -0.8879 H 1 UNK 0.0317 22 H2 3.1715 0.0269 1.3764 H 1 UNK 0.0328 23 H3 2.3143 1.4847 0.8749 H 1 UNK 0.0328 24 H4 -0.1278 -3.5757 0.5875 H 1 UNK 0.0639 25 H5 -2.3924 0.7083 1.2073 H 1 UNK 0.0999 26 H6 -4.4337 1.2819 -1.6540 H 1 UNK 0.0428 27 H7 -5.1790 2.6915 -0.9393 H 1 UNK 0.0428 28 H8 -5.8493 1.1050 -0.6450 H 1 UNK 0.0428 29 H9 -3.9202 1.8214 2.4234 H 1 UNK 0.0428 30 H10 -5.5325 1.4377 1.8700 H 1 UNK 0.0428 31 H11 -4.8623 3.0243 1.5757 H 1 UNK 0.0428 @BOND 1 1 11 1 2 2 12 1 3 3 15 1 4 4 16 ar 5 5 16 ar 6 6 13 1 7 6 17 2 8 7 17 1 9 7 18 1 10 7 19 1 11 8 9 1 12 8 10 1 13 9 11 ar 14 9 12 ar 15 10 16 1 16 11 13 ar 17 12 14 ar 18 13 15 ar 19 14 15 ar 20 8 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 14 24 1 25 17 25 1 26 18 26 1 27 18 27 1 28 18 28 1 29 19 29 1 30 19 30 1 31 19 31 1 @MOLECULE FDBD01813 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -8.7184 1.8788 -2.0982 C.ar 1 UNK 0.0000 2 C1 -9.8927 1.2100 -1.7406 C.ar 1 UNK 0.0000 3 C2 -9.8287 0.0500 -0.9667 C.ar 1 UNK 0.0000 4 C3 -8.5870 -0.4339 -0.5546 C.ar 1 UNK 0.0000 5 C4 -7.4090 0.2375 -0.9045 C.ar 1 UNK 0.0000 6 C5 -7.4691 1.4092 -1.6719 C.ar 1 UNK 0.0000 7 O -6.2753 2.0776 -1.9933 O.3 1 UNK 0.0000 8 C6 -6.2687 3.2446 -2.8368 C.3 1 UNK 0.0000 9 C7 -4.8639 3.7728 -2.9999 C.2 1 UNK 0.0000 10 O1 -4.6271 4.7249 -3.9128 O.co2 1 UNK -0.5000 11 C8 -6.0854 -0.3350 -0.4420 C.2 1 UNK 0.0000 12 O2 -3.9536 3.3489 -2.3092 O.co2 1 UNK -0.5000 13 N -4.9203 0.3386 -0.5930 N.am 1 UNK 0.0000 14 C9 -3.6906 -0.3143 -0.1642 C.3 1 UNK 0.0000 15 C10 -2.3869 0.5299 -0.2417 C.3 1 UNK 0.0000 16 C11 -1.2751 -0.3753 0.3762 C.3 1 UNK 0.0000 17 Hg 0.7789 0.2950 0.2128 Hg 1 UNK 0.0000 18 O3 1.8368 -1.4140 -0.1721 O.3 1 UNK 0.0000 19 O4 -6.1036 -1.4430 0.0759 O.2 1 UNK 0.0000 20 O5 -2.2377 0.8844 -1.6407 O.3 1 UNK 0.0000 21 C12 -1.4149 2.0437 -1.9250 C.3 1 UNK 0.0000 22 H -8.7723 2.7277 -2.6826 H 1 UNK 0.0000 23 H1 -10.8077 1.5742 -2.0490 H 1 UNK 0.0000 24 H2 -10.6939 -0.4461 -0.7013 H 1 UNK 0.0000 25 H3 -8.5361 -1.2942 0.0131 H 1 UNK 0.0000 26 H4 -6.8804 4.0025 -2.3937 H 1 UNK 0.0000 27 H5 -6.6512 2.9771 -3.7996 H 1 UNK 0.0000 28 H6 -4.9048 1.2432 -0.9812 H 1 UNK 0.0000 29 H7 -3.5528 -1.1804 -0.7772 H 1 UNK 0.0000 30 H8 -3.8302 -0.5204 0.8764 H 1 UNK 0.0000 31 H9 -2.3624 1.4510 0.3022 H 1 UNK 0.0000 32 H10 -1.3383 -1.3302 -0.1024 H 1 UNK 0.0000 33 H11 -1.4773 -0.3715 1.4269 H 1 UNK 0.0000 34 H12 2.7784 -1.1984 -0.2604 H 1 UNK 0.0000 35 H13 -1.3796 2.2054 -2.9821 H 1 UNK 0.0000 36 H14 -0.4243 1.8771 -1.5563 H 1 UNK 0.0000 37 H15 -1.8336 2.9042 -1.4464 H 1 UNK 0.0000 @BOND 1 2 1 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 6 5 ar 6 1 6 ar 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 ar 11 5 11 1 12 9 12 ar 13 11 13 am 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 11 19 2 20 15 20 1 21 20 21 1 22 1 22 1 23 2 23 1 24 3 24 1 25 4 25 1 26 8 26 1 27 8 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 18 34 1 35 21 35 1 36 21 36 1 37 21 37 1 @MOLECULE FDBD01814 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 I -0.4552 -1.9682 1.6214 I 1 UNK -0.0416 2 I1 3.2966 2.6318 0.1645 I 1 UNK -0.0435 3 I2 -2.5787 3.3879 -0.4520 I 1 UNK -0.0418 4 O 3.1038 0.3011 -1.8618 O.co2 1 UNK -0.5495 5 O1 4.9853 -0.1457 -0.6761 O.co2 1 UNK -0.5495 6 O2 -2.9167 -0.6331 -1.4461 O.2 1 UNK -0.2755 7 N -2.5287 0.3206 0.6673 N.am 1 UNK -0.2838 8 C 2.8898 -1.1736 0.0186 C.3 1 UNK 0.0024 9 C1 2.3373 -0.3447 1.1929 C.3 1 UNK -0.0177 10 C2 3.6889 -2.3791 0.5471 C.3 1 UNK -0.0477 11 C3 1.1554 0.5146 0.8113 C.ar 1 UNK -0.0187 12 C4 -0.1352 0.0111 0.9193 C.ar 1 UNK 0.0397 13 C5 3.7819 -0.2946 -0.8479 C.2 1 UNK 0.0451 14 C6 4.2917 -3.2201 -0.5714 C.3 1 UNK -0.0647 15 C7 1.3776 1.8077 0.3533 C.ar 1 UNK 0.0186 16 C8 -1.2200 0.8128 0.5643 C.ar 1 UNK 0.0602 17 C9 0.2929 2.6095 -0.0017 C.ar 1 UNK -0.0334 18 C10 -1.0060 2.1119 0.1038 C.ar 1 UNK 0.0366 19 C11 -4.6576 -0.7186 0.2202 C.3 1 UNK 0.0240 20 C12 -3.2729 -0.3592 -0.3049 C.2 1 UNK 0.2172 21 C13 -5.5279 -1.4640 -0.7892 C.3 1 UNK -0.0476 22 C14 -6.9025 -1.8081 -0.2328 C.3 1 UNK -0.0648 23 H -2.9800 0.4714 1.5291 H 1 UNK 0.1549 24 H1 2.0731 -1.5377 -0.5691 H 1 UNK 0.0363 25 H2 3.1170 0.2916 1.5564 H 1 UNK 0.0320 26 H3 2.0009 -1.0347 1.9383 H 1 UNK 0.0320 27 H4 3.0341 -2.9970 1.1253 H 1 UNK 0.0269 28 H5 4.4965 -1.9984 1.1368 H 1 UNK 0.0269 29 H6 3.5074 -3.6169 -1.1816 H 1 UNK 0.0230 30 H7 4.8561 -4.0246 -0.1482 H 1 UNK 0.0230 31 H8 4.9349 -2.6093 -1.1698 H 1 UNK 0.0230 32 H9 0.4513 3.5707 -0.3423 H 1 UNK 0.0639 33 H10 -5.1592 0.1859 0.4944 H 1 UNK 0.0358 34 H11 -4.5134 -1.3766 1.0516 H 1 UNK 0.0358 35 H12 -5.0326 -2.3714 -1.0651 H 1 UNK 0.0267 36 H13 -5.6704 -0.8211 -1.6325 H 1 UNK 0.0267 37 H14 -6.7933 -2.4523 0.6146 H 1 UNK 0.0230 38 H15 -7.4782 -2.3042 -0.9860 H 1 UNK 0.0230 39 H16 -7.4022 -0.9097 0.0641 H 1 UNK 0.0230 @BOND 1 1 12 1 2 2 15 1 3 3 18 1 4 4 13 ar 5 5 13 ar 6 6 20 2 7 7 16 1 8 7 20 am 9 8 9 1 10 8 10 1 11 8 13 1 12 9 11 1 13 10 14 1 14 11 12 ar 15 11 15 ar 16 12 16 ar 17 15 17 ar 18 16 18 ar 19 17 18 ar 20 19 20 1 21 19 21 1 22 21 22 1 23 7 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 10 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 17 32 1 33 19 33 1 34 19 34 1 35 21 35 1 36 21 36 1 37 22 37 1 38 22 38 1 39 22 39 1 @MOLECULE FDBD01815 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.6679 1.1587 0.2570 O.3 1 UNK -0.3407 2 O1 -0.8870 -2.4483 -0.3388 O.3 1 UNK -0.3865 3 O2 1.8623 -2.0693 0.4696 O.3 1 UNK -0.3864 4 O3 2.8609 0.5414 -0.4619 O.3 1 UNK -0.3841 5 O4 1.1222 2.6552 0.2574 O.3 1 UNK -0.3649 6 O5 -3.3742 0.9717 -0.1865 O.3 1 UNK -0.3924 7 C -0.3727 -1.2470 0.2300 C.3 1 UNK 0.1119 8 C1 1.0856 -1.0709 -0.1940 C.3 1 UNK 0.1141 9 C2 -1.2211 -0.0621 -0.2375 C.3 1 UNK 0.1130 10 C3 1.6082 0.3151 0.1839 C.3 1 UNK 0.1339 11 C4 0.6388 1.4132 -0.2534 C.3 1 UNK 0.1854 12 C5 -2.6550 -0.1577 0.2740 C.3 1 UNK 0.0730 13 H -0.3509 -3.2010 -0.0440 H 1 UNK 0.2100 14 H1 1.5309 -2.9489 0.2300 H 1 UNK 0.2100 15 H2 3.4906 -0.1469 -0.1962 H 1 UNK 0.2101 16 H3 0.5219 3.3695 -0.0078 H 1 UNK 0.2126 17 H4 -4.2893 0.9241 0.1318 H 1 UNK 0.2095 18 H5 -0.4147 -1.2976 1.2980 H 1 UNK 0.0647 19 H6 1.1589 -1.1703 -1.2568 H 1 UNK 0.0648 20 H7 -1.2228 -0.0812 -1.3073 H 1 UNK 0.0647 21 H8 1.7145 0.3472 1.2481 H 1 UNK 0.0671 22 H9 0.5788 1.4416 -1.3213 H 1 UNK 0.0935 23 H10 -3.1113 -1.0516 -0.0969 H 1 UNK 0.0584 24 H11 -2.6609 -0.1841 1.3437 H 1 UNK 0.0584 @BOND 1 1 9 1 2 1 11 1 3 2 7 1 4 3 8 1 5 4 10 1 6 5 11 1 7 6 12 1 8 7 8 1 9 7 9 1 10 8 10 1 11 9 12 1 12 10 11 1 13 2 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBD01816 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8826 0.3288 -0.0632 O.3 1 UNK -0.4557 2 O1 2.8741 -1.1989 -0.6609 O.3 1 UNK -0.4911 3 O2 0.2515 -1.1217 -1.4449 O.2 1 UNK -0.2448 4 N -4.4743 -0.4111 0.3080 N.4 1 UNK 0.2372 5 N1 4.7430 3.0825 0.4749 N.pl3 1 UNK -0.3579 6 C -3.2035 0.2828 0.5137 C.3 1 UNK 0.0032 7 C1 -5.4036 -0.1093 1.3961 C.3 1 UNK -0.0347 8 C2 -5.0574 -0.0384 -0.9804 C.3 1 UNK -0.0347 9 C3 -2.0920 -0.3866 -0.2788 C.3 1 UNK 0.1323 10 C4 -5.7353 1.3727 1.4396 C.3 1 UNK -0.0245 11 C5 -6.3485 -0.7964 -1.2386 C.3 1 UNK -0.0245 12 C6 1.4093 0.6824 -0.4012 C.ar 1 UNK 0.1006 13 C7 2.6873 0.1236 -0.3900 C.ar 1 UNK 0.1362 14 C8 0.2175 -0.1478 -0.7088 C.2 1 UNK 0.3429 15 C9 3.4767 -1.9904 0.3608 C.3 1 UNK 0.0894 16 C10 1.2383 2.0381 -0.1212 C.ar 1 UNK -0.0425 17 C11 2.9731 -3.4202 0.2364 C.3 1 UNK -0.0215 18 C12 3.7944 0.9206 -0.0988 C.ar 1 UNK 0.0015 19 C13 3.6235 2.2762 0.1813 C.ar 1 UNK 0.0281 20 C14 2.3455 2.8350 0.1702 C.ar 1 UNK -0.0400 21 C15 3.5632 -4.3219 1.3058 C.3 1 UNK -0.0622 22 H -4.2970 -1.4156 0.3040 H 1 UNK 0.2034 23 H1 5.6451 2.6883 0.4828 H 1 UNK 0.1423 24 H2 4.6223 4.0395 0.6719 H 1 UNK 0.1423 25 H3 -2.9555 0.2606 1.5543 H 1 UNK 0.0848 26 H4 -3.3050 1.2937 0.1780 H 1 UNK 0.0848 27 H5 -4.9571 -0.3945 2.3257 H 1 UNK 0.0812 28 H6 -6.3091 -0.6546 1.2297 H 1 UNK 0.0812 29 H7 -4.3584 -0.2644 -1.7584 H 1 UNK 0.0812 30 H8 -5.2768 1.0087 -0.9630 H 1 UNK 0.0812 31 H9 -1.9751 -1.3983 0.0494 H 1 UNK 0.0752 32 H10 -2.3355 -0.3845 -1.3207 H 1 UNK 0.0752 33 H11 -4.8396 1.9339 1.6056 H 1 UNK 0.0281 34 H12 -6.4263 1.5603 2.2347 H 1 UNK 0.0281 35 H13 -6.1736 1.6675 0.5091 H 1 UNK 0.0281 36 H14 -6.1472 -1.8471 -1.2593 H 1 UNK 0.0281 37 H15 -6.7581 -0.4931 -2.1794 H 1 UNK 0.0281 38 H16 -7.0495 -0.5828 -0.4589 H 1 UNK 0.0281 39 H17 3.2132 -1.5989 1.3211 H 1 UNK 0.0696 40 H18 4.5413 -1.9701 0.2552 H 1 UNK 0.0696 41 H19 0.2928 2.4515 -0.1296 H 1 UNK 0.0627 42 H20 3.2453 -3.8006 -0.7260 H 1 UNK 0.0295 43 H21 1.9103 -3.4100 0.3599 H 1 UNK 0.0295 44 H22 4.7400 0.5072 -0.0906 H 1 UNK 0.0673 45 H23 2.2191 3.8380 0.3776 H 1 UNK 0.0636 46 H24 4.6279 -4.3482 1.2025 H 1 UNK 0.0231 47 H25 3.1696 -5.3108 1.1956 H 1 UNK 0.0231 48 H26 3.3080 -3.9422 2.2731 H 1 UNK 0.0231 @BOND 1 1 9 1 2 1 14 1 3 2 13 1 4 2 15 1 5 3 14 2 6 4 6 1 7 4 7 1 8 4 8 1 9 5 19 1 10 6 9 1 11 7 10 1 12 8 11 1 13 12 13 ar 14 12 14 1 15 12 16 ar 16 13 18 ar 17 15 17 1 18 16 20 ar 19 17 21 1 20 18 19 ar 21 19 20 ar 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 7 27 1 28 7 28 1 29 8 29 1 30 8 30 1 31 9 31 1 32 9 32 1 33 10 33 1 34 10 34 1 35 10 35 1 36 11 36 1 37 11 37 1 38 11 38 1 39 15 39 1 40 15 40 1 41 16 41 1 42 17 42 1 43 17 43 1 44 18 44 1 45 20 45 1 46 21 46 1 47 21 47 1 48 21 48 1 @MOLECULE FDBD01817 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 Cl 0.8628 2.7640 -0.4978 Cl 1 UNK -0.0667 2 O 3.3047 1.7452 0.8019 O.2 1 UNK -0.2126 3 O1 2.4608 -2.7506 0.2752 O.2 1 UNK -0.1527 4 N -1.8400 0.2197 -0.4492 N.pl3 1 UNK -0.2147 5 N1 0.9406 -1.2214 -0.5193 N.ar 1 UNK -0.0826 6 N2 -2.3162 -2.1377 -0.1448 N.2 1 UNK -0.1038 7 N3 2.8928 -0.5044 0.5457 N.ar 1 UNK -0.0477 8 C -2.4846 1.4697 -0.0853 C.3 1 UNK 0.0814 9 C1 -3.3399 1.0554 1.1136 C.3 1 UNK -0.0058 10 C2 -3.7005 -0.4086 0.8562 C.3 1 UNK 0.0536 11 C3 -2.5237 -0.8770 0.0307 C.2 1 UNK 0.2807 12 C4 -0.7753 0.2003 -1.4213 C.3 1 UNK 0.1657 13 C5 0.5299 0.0797 -0.7198 C.ar 1 UNK 0.2520 14 C6 1.2875 1.1052 -0.2948 C.ar 1 UNK 0.2249 15 C7 2.5808 0.8389 0.3978 C.ar 1 UNK 0.4390 16 C8 2.1202 -1.5784 0.1111 C.ar 1 UNK 0.6631 17 H 0.3567 -1.9436 -0.8459 H 1 UNK 0.4539 18 H1 -1.5492 -2.4401 -0.6828 H 1 UNK 0.3629 19 H2 3.7394 -0.7186 1.0003 H 1 UNK 0.4575 20 H3 -3.0912 1.8405 -0.8849 H 1 UNK 0.0726 21 H4 -1.7970 2.2606 0.1305 H 1 UNK 0.0726 22 H5 -4.2237 1.6559 1.1704 H 1 UNK 0.0307 23 H6 -2.8215 1.1844 2.0407 H 1 UNK 0.0307 24 H7 -4.6173 -0.4939 0.3111 H 1 UNK 0.0388 25 H8 -3.8586 -0.9789 1.7476 H 1 UNK 0.0388 26 H9 -0.7933 1.1071 -1.9890 H 1 UNK 0.0839 27 H10 -0.9064 -0.6333 -2.0792 H 1 UNK 0.0839 @BOND 1 1 14 1 2 2 15 2 3 3 16 2 4 4 8 1 5 4 11 1 6 4 12 1 7 5 13 ar 8 5 16 ar 9 6 11 2 10 7 15 ar 11 7 16 ar 12 8 9 1 13 9 10 1 14 10 11 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 12 26 1 28 12 27 1 @MOLECULE FDBD01818 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.7204 0.8426 0.1371 O.3 1 UNK -0.3693 2 O1 -0.5406 -1.5780 -0.0626 O.3 1 UNK -0.4918 3 O2 4.9238 -0.8010 0.0867 O.3 1 UNK -0.4920 4 N -4.8889 0.5531 0.1372 N.4 1 UNK 0.2386 5 C -5.7649 -0.4592 -0.4691 C.3 1 UNK -0.0078 6 C1 -5.5263 1.8754 0.0704 C.3 1 UNK -0.0078 7 C2 -3.5844 0.5719 -0.5214 C.3 1 UNK -0.0286 8 C3 -7.1236 -0.4518 0.2256 C.3 1 UNK 0.0878 9 C4 -6.8901 1.8276 0.7534 C.3 1 UNK 0.0878 10 C5 -2.6976 -0.5407 0.0282 C.3 1 UNK 0.0217 11 C6 -1.3218 -0.5325 -0.6243 C.3 1 UNK 0.0944 12 C7 0.8160 -1.3850 -0.0253 C.ar 1 UNK 0.1207 13 C8 6.7059 0.7928 0.2862 C.3 1 UNK -0.0189 14 C9 5.4197 0.4281 -0.4416 C.3 1 UNK 0.0896 15 C10 7.2853 2.1108 -0.2196 C.3 1 UNK -0.0528 16 C11 1.4363 -0.6045 -1.0009 C.ar 1 UNK -0.0165 17 C12 1.5761 -1.9692 0.9879 C.ar 1 UNK -0.0165 18 C13 3.5768 -0.9923 0.0502 C.ar 1 UNK 0.1207 19 C14 2.8167 -0.4082 -0.9631 C.ar 1 UNK -0.0165 20 C15 2.9564 -1.7728 1.0257 C.ar 1 UNK -0.0165 21 C16 8.5459 2.4930 0.5393 C.3 1 UNK -0.0652 22 H -4.7409 0.3116 1.1171 H 1 UNK 0.2035 23 H1 -5.3173 -1.4253 -0.3632 H 1 UNK 0.0837 24 H2 -5.8980 -0.2346 -1.5068 H 1 UNK 0.0837 25 H3 -5.6519 2.1577 -0.9540 H 1 UNK 0.0837 26 H4 -4.9068 2.5915 0.5687 H 1 UNK 0.0837 27 H5 -3.1142 1.5170 -0.3463 H 1 UNK 0.0815 28 H6 -3.7226 0.4201 -1.5715 H 1 UNK 0.0815 29 H7 -7.7641 -1.1683 -0.2448 H 1 UNK 0.0613 30 H8 -6.9876 -0.7018 1.2571 H 1 UNK 0.0613 31 H9 -6.7588 1.5819 1.7865 H 1 UNK 0.0613 32 H10 -7.3590 2.7849 0.6603 H 1 UNK 0.0613 33 H11 -3.1662 -1.4839 -0.1606 H 1 UNK 0.0350 34 H12 -2.5715 -0.3811 1.0787 H 1 UNK 0.0350 35 H13 -1.4231 -0.6862 -1.6784 H 1 UNK 0.0698 36 H14 -0.8444 0.4096 -0.4526 H 1 UNK 0.0698 37 H15 7.4247 0.0156 0.1309 H 1 UNK 0.0298 38 H16 6.4809 0.9042 1.3263 H 1 UNK 0.0298 39 H17 4.6935 1.2005 -0.2969 H 1 UNK 0.0696 40 H18 5.6127 0.3216 -1.4887 H 1 UNK 0.0696 41 H19 6.5555 2.8829 -0.0926 H 1 UNK 0.0264 42 H20 7.5383 1.9919 -1.2524 H 1 UNK 0.0264 43 H21 0.8739 -0.1723 -1.7506 H 1 UNK 0.0655 44 H22 1.1171 -2.5468 1.7096 H 1 UNK 0.0655 45 H23 3.2757 0.1692 -1.6849 H 1 UNK 0.0655 46 H24 3.5187 -2.2049 1.7754 H 1 UNK 0.0655 47 H25 8.3140 2.6169 1.5765 H 1 UNK 0.0230 48 H26 8.9332 3.4106 0.1483 H 1 UNK 0.0230 49 H27 9.2777 1.7205 0.4273 H 1 UNK 0.0230 @BOND 1 1 8 1 2 1 9 1 3 2 11 1 4 2 12 1 5 3 14 1 6 3 18 1 7 4 5 1 8 4 6 1 9 4 7 1 10 5 8 1 11 6 9 1 12 7 10 1 13 10 11 1 14 12 16 ar 15 12 17 ar 16 13 14 1 17 13 15 1 18 15 21 1 19 16 19 ar 20 17 20 ar 21 18 19 ar 22 18 20 ar 23 4 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 13 37 1 39 13 38 1 40 14 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 19 45 1 47 20 46 1 48 21 47 1 49 21 48 1 50 21 49 1 @MOLECULE FDBD01819 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.0315 3.1193 -0.8941 I 1 UNK -0.0399 2 I1 2.8676 -2.2040 0.0526 I 1 UNK -0.0412 3 I2 -3.2336 -1.9854 -0.1475 I 1 UNK -0.0412 4 O 4.1481 1.9961 0.6484 O.2 1 UNK -0.2756 5 O1 -0.2803 -3.4785 1.4523 O.co2 1 UNK -0.5446 6 O2 -0.2299 -4.0368 -0.7505 O.co2 1 UNK -0.5446 7 O3 -3.0004 1.7701 1.5669 O.2 1 UNK -0.2758 8 N 2.3646 0.9349 -0.4734 N.am 1 UNK -0.2728 9 N1 -2.4742 1.1083 -0.6322 N.am 1 UNK -0.2840 10 C 1.1232 0.2866 -0.4007 C.ar 1 UNK 0.0647 11 C1 -1.2899 0.3730 -0.4797 C.ar 1 UNK 0.0624 12 C2 -0.0550 1.0176 -0.5519 C.ar 1 UNK 0.0580 13 C3 1.0666 -1.0892 -0.1773 C.ar 1 UNK 0.0457 14 C4 -0.1682 -1.7338 -0.1051 C.ar 1 UNK 0.0272 15 C5 -1.3465 -1.0027 -0.2563 C.ar 1 UNK 0.0455 16 C6 3.0692 0.9629 -1.7889 C.3 1 UNK 0.0083 17 C7 3.0235 1.4898 0.6729 C.2 1 UNK 0.2165 18 C8 -0.2277 -3.1774 0.1294 C.2 1 UNK 0.0738 19 C9 2.2788 1.4869 1.9882 C.3 1 UNK 0.0127 20 C10 -3.2284 1.7361 0.3619 C.2 1 UNK 0.2141 21 C11 -4.4391 2.4263 -0.2146 C.3 1 UNK 0.0125 22 H -2.8156 1.1923 -1.5518 H 1 UNK 0.1549 23 H1 2.4482 0.5141 -2.5358 H 1 UNK 0.0433 24 H2 3.9870 0.4180 -1.7136 H 1 UNK 0.0433 25 H3 3.2776 1.9767 -2.0604 H 1 UNK 0.0433 26 H4 2.8914 1.9291 2.7459 H 1 UNK 0.0323 27 H5 2.0435 0.4798 2.2626 H 1 UNK 0.0323 28 H6 1.3744 2.0497 1.8872 H 1 UNK 0.0323 29 H7 -4.9914 2.8948 0.5731 H 1 UNK 0.0323 30 H8 -5.0597 1.7065 -0.7061 H 1 UNK 0.0323 31 H9 -4.1252 3.1673 -0.9197 H 1 UNK 0.0323 @BOND 1 1 12 1 2 2 13 1 3 3 15 1 4 4 17 2 5 5 18 ar 6 6 18 ar 7 7 20 2 8 8 10 1 9 8 16 1 10 8 17 am 11 9 11 1 12 9 20 am 13 10 12 ar 14 10 13 ar 15 11 12 ar 16 11 15 ar 17 13 14 ar 18 14 15 ar 19 14 18 1 20 17 19 1 21 20 21 1 22 9 22 1 23 16 23 1 24 16 24 1 25 16 25 1 26 19 26 1 27 19 27 1 28 19 28 1 29 21 29 1 30 21 30 1 31 21 31 1 @MOLECULE FDBD01820 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 I 0.1116 2.7371 -0.5395 I 1 UNK -0.0412 2 I1 2.2131 -3.0096 -0.3102 I 1 UNK -0.0418 3 I2 -3.6136 -2.0293 0.4220 I 1 UNK -0.0431 4 O -2.8605 1.5144 1.2656 O.co2 1 UNK -0.5446 5 O1 2.9931 0.6360 1.5682 O.2 1 UNK -0.2758 6 O2 -3.3256 1.4331 -0.9578 O.co2 1 UNK -0.5446 7 N 2.1619 0.2430 -0.6010 N.am 1 UNK -0.2840 8 C 0.8642 -0.2366 -0.3739 C.ar 1 UNK 0.0606 9 C1 -0.2123 0.6477 -0.3031 C.ar 1 UNK 0.0454 10 C2 -1.5002 0.1618 -0.0769 C.ar 1 UNK 0.0254 11 C3 0.6526 -1.6066 -0.2185 C.ar 1 UNK 0.0366 12 C4 -1.7117 -1.2081 0.0785 C.ar 1 UNK 0.0243 13 C5 -0.6353 -2.0923 0.0077 C.ar 1 UNK -0.0330 14 C6 3.1097 0.6362 0.3469 C.2 1 UNK 0.2141 15 C7 -2.6368 1.0804 -0.0015 C.2 1 UNK 0.0737 16 C8 4.3900 1.0928 -0.3064 C.3 1 UNK 0.0125 17 H 2.4389 0.3109 -1.5433 H 1 UNK 0.1549 18 H1 -0.7917 -3.1059 0.1227 H 1 UNK 0.0639 19 H2 5.0905 1.3855 0.4476 H 1 UNK 0.0323 20 H3 4.1864 1.9256 -0.9467 H 1 UNK 0.0323 21 H4 4.8014 0.2913 -0.8837 H 1 UNK 0.0323 @BOND 1 1 9 1 2 2 11 1 3 3 12 1 4 4 15 ar 5 5 14 2 6 6 15 ar 7 7 8 1 8 7 14 am 9 8 9 ar 10 8 11 ar 11 9 10 ar 12 10 12 ar 13 10 15 1 14 11 13 ar 15 12 13 ar 16 14 16 1 17 7 17 1 18 13 18 1 19 16 19 1 20 16 20 1 21 16 21 1 @MOLECULE FDBD01821 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2927 1.0153 0.0003 O.3 1 UNK -0.4640 2 O1 1.7707 -0.0418 -0.0001 O.2 1 UNK -0.2507 3 C -0.5736 -1.0840 0.0002 C.3 1 UNK 0.0791 4 C1 -1.4649 0.1543 -0.0003 C.3 1 UNK 0.1025 5 C2 0.5606 -0.0438 -0.0001 C.2 1 UNK 0.3104 6 H -0.6367 -1.6988 -0.8732 H 1 UNK 0.0411 7 H1 -0.6553 -1.8791 0.7116 H 1 UNK 0.0411 8 H2 -2.0746 0.2507 -0.8743 H 1 UNK 0.0703 9 H3 -2.2187 0.2734 0.7497 H 1 UNK 0.0703 @BOND 1 1 4 1 2 1 5 1 3 2 5 2 4 3 4 1 5 3 5 1 6 3 6 1 7 3 7 1 8 4 8 1 9 4 9 1 @MOLECULE FDBD01822 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2715 1.9262 0.3780 O.3 1 UNK -0.4526 2 O1 4.2391 0.3615 2.2106 O.3 1 UNK -0.4526 3 O2 -0.4923 -2.0478 0.7254 O.3 1 UNK -0.3729 4 O3 -3.2344 -1.5852 0.6982 O.3 1 UNK -0.3752 5 O4 -3.9897 1.1050 0.5558 O.3 1 UNK -0.3775 6 C 1.6842 -0.3234 -0.9287 C.ar 1 UNK -0.0383 7 C1 1.6654 -1.2363 0.1404 C.ar 1 UNK -0.0151 8 C2 0.7829 -0.5114 -2.1060 C.3 1 UNK -0.0275 9 C3 2.5477 0.7744 -0.9112 C.ar 1 UNK -0.0126 10 C4 1.4352 -1.3612 -3.2038 C.3 1 UNK -0.0519 11 C5 3.3712 0.9240 0.1860 C.ar 1 UNK 0.1665 12 C6 0.7421 -2.4113 0.1217 C.3 1 UNK 0.0731 13 C7 2.5100 -1.0619 1.2395 C.ar 1 UNK -0.0105 14 C8 3.3529 0.0304 1.2324 C.ar 1 UNK 0.1666 15 C9 0.5004 -1.5762 -4.3835 C.3 1 UNK -0.0650 16 C10 4.8184 1.5631 1.6622 C.3 1 UNK 0.2332 17 C11 -1.4090 -3.1338 0.7330 C.3 1 UNK 0.0714 18 C12 -3.3352 3.3162 -0.0886 C.3 1 UNK -0.0297 19 C13 -2.6932 -2.6926 1.4084 C.3 1 UNK 0.0711 20 C14 -4.4106 2.2432 -0.1831 C.3 1 UNK 0.0478 21 C15 -2.0078 2.8364 -0.6689 C.3 1 UNK -0.0538 22 C16 -4.9572 0.0636 0.5050 C.3 1 UNK 0.0710 23 C17 -4.4429 -1.1284 1.2890 C.3 1 UNK 0.0711 24 C18 -0.9486 3.9254 -0.6118 C.3 1 UNK -0.0652 25 H 0.5405 0.4487 -2.5115 H 1 UNK 0.0313 26 H1 -0.0940 -1.0244 -1.7703 H 1 UNK 0.0313 27 H2 2.5691 1.4498 -1.6912 H 1 UNK 0.0658 28 H3 1.6992 -2.3134 -2.7934 H 1 UNK 0.0266 29 H4 2.3008 -0.8404 -3.5566 H 1 UNK 0.0266 30 H5 0.5698 -2.7145 -0.8899 H 1 UNK 0.0610 31 H6 1.1819 -3.2217 0.6646 H 1 UNK 0.0610 32 H7 2.5037 -1.7266 2.0289 H 1 UNK 0.0659 33 H8 -0.3748 -2.0966 -4.0548 H 1 UNK 0.0230 34 H9 0.9990 -2.1548 -5.1328 H 1 UNK 0.0230 35 H10 0.2192 -0.6285 -4.7931 H 1 UNK 0.0230 36 H11 4.6426 2.3673 2.3457 H 1 UNK 0.1166 37 H12 5.8621 1.3751 1.5201 H 1 UNK 0.1166 38 H13 -0.9857 -3.9566 1.2703 H 1 UNK 0.0583 39 H14 -1.6157 -3.4388 -0.2715 H 1 UNK 0.0583 40 H15 -3.1914 3.5735 0.9400 H 1 UNK 0.0287 41 H16 -3.6596 4.1647 -0.6540 H 1 UNK 0.0287 42 H17 -3.3960 -3.4994 1.4042 H 1 UNK 0.0583 43 H18 -2.4901 -2.4085 2.4198 H 1 UNK 0.0583 44 H19 -5.3274 2.6165 0.2231 H 1 UNK 0.0560 45 H20 -4.5660 1.9742 -1.2070 H 1 UNK 0.0560 46 H21 -2.1575 2.5501 -1.6890 H 1 UNK 0.0263 47 H22 -1.6673 2.0060 -0.0863 H 1 UNK 0.0263 48 H23 -5.1239 -0.2216 -0.5127 H 1 UNK 0.0583 49 H24 -5.8779 0.4051 0.9299 H 1 UNK 0.0583 50 H25 -4.2594 -0.8388 2.3026 H 1 UNK 0.0583 51 H26 -5.1712 -1.9122 1.2736 H 1 UNK 0.0583 52 H27 -1.2704 4.7666 -1.1894 H 1 UNK 0.0230 53 H28 -0.0292 3.5500 -1.0101 H 1 UNK 0.0230 54 H29 -0.8006 4.2261 0.4044 H 1 UNK 0.0230 @BOND 1 1 11 1 2 1 16 1 3 2 14 1 4 2 16 1 5 3 12 1 6 3 17 1 7 4 19 1 8 4 23 1 9 5 20 1 10 5 22 1 11 6 7 ar 12 6 8 1 13 6 9 ar 14 7 12 1 15 7 13 ar 16 8 10 1 17 9 11 ar 18 10 15 1 19 11 14 ar 20 13 14 ar 21 17 19 1 22 18 20 1 23 18 21 1 24 21 24 1 25 22 23 1 26 8 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 15 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 17 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 19 43 1 45 20 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 24 54 1 @MOLECULE FDBD01823 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7459 -0.2139 0.0802 O.3 1 UNK -0.3792 2 O1 -2.3519 -1.6007 0.4471 O.3 1 UNK -0.4892 3 O2 -5.1204 -1.1183 0.4860 O.3 1 UNK -0.3831 4 N -3.0184 1.6868 -0.7055 N.4 1 UNK 0.2307 5 C 4.1988 2.1000 0.3879 C.3 1 UNK -0.0175 6 C1 3.7538 3.3788 -0.2516 C.3 1 UNK -0.0478 7 C2 2.7985 2.5884 0.5937 C.3 1 UNK -0.0478 8 C3 4.4284 0.9040 -0.4707 C.3 1 UNK 0.0505 9 C4 3.9368 -1.3818 -0.7080 C.3 1 UNK 0.0516 10 C5 3.1840 -2.5561 -0.0752 C.3 1 UNK -0.0041 11 C6 1.7209 -2.3033 0.0627 C.ar 1 UNK -0.0450 12 C7 -4.2603 -0.4403 -0.4342 C.3 1 UNK 0.1285 13 C8 -3.8500 0.8952 0.1909 C.3 1 UNK -0.0035 14 C9 -2.6893 2.9746 -0.1095 C.3 1 UNK -0.0283 15 C10 -3.0739 -1.3471 -0.7540 C.3 1 UNK 0.1204 16 C11 0.8519 -2.6573 -0.9694 C.ar 1 UNK -0.0550 17 C12 1.2213 -1.7136 1.2238 C.ar 1 UNK -0.0550 18 C13 -1.0085 -1.8334 0.3199 C.ar 1 UNK 0.1206 19 C14 -1.9936 2.7515 1.2295 C.3 1 UNK -0.0219 20 C15 -1.8093 3.7861 -1.0561 C.3 1 UNK -0.0219 21 C16 -0.5169 -2.4216 -0.8404 C.ar 1 UNK -0.0197 22 C17 -0.1476 -1.4780 1.3528 C.ar 1 UNK -0.0197 23 H -5.8788 -0.5517 0.6972 H 1 UNK 0.2102 24 H1 -3.5226 1.8421 -1.5784 H 1 UNK 0.2017 25 H2 -2.1518 1.1779 -0.8797 H 1 UNK 0.2017 26 H3 5.0037 1.8182 1.0342 H 1 UNK 0.0323 27 H4 3.6162 3.4276 -1.3116 H 1 UNK 0.0269 28 H5 4.1077 4.3886 -0.2514 H 1 UNK 0.0269 29 H6 2.4966 2.9604 1.5505 H 1 UNK 0.0269 30 H7 1.8230 2.1738 0.4474 H 1 UNK 0.0269 31 H8 4.0594 1.0967 -1.4564 H 1 UNK 0.0562 32 H9 5.4766 0.6943 -0.5164 H 1 UNK 0.0562 33 H10 4.9806 -1.6123 -0.7564 H 1 UNK 0.0563 34 H11 3.5623 -1.2098 -1.6955 H 1 UNK 0.0563 35 H12 3.5917 -2.7384 0.8971 H 1 UNK 0.0335 36 H13 3.3036 -3.3995 -0.7228 H 1 UNK 0.0335 37 H14 -4.7488 -0.2254 -1.3616 H 1 UNK 0.0681 38 H15 -4.7330 1.4525 0.4247 H 1 UNK 0.0841 39 H16 -3.2790 0.6856 1.0712 H 1 UNK 0.0841 40 H17 -3.5881 3.5300 0.0594 H 1 UNK 0.0845 41 H18 -3.4273 -2.2706 -1.1627 H 1 UNK 0.0725 42 H19 -2.4350 -0.8709 -1.4681 H 1 UNK 0.0725 43 H20 1.2217 -3.0936 -1.8284 H 1 UNK 0.0621 44 H21 1.8643 -1.4516 1.9873 H 1 UNK 0.0621 45 H22 -1.0920 2.1964 1.0749 H 1 UNK 0.0284 46 H23 -2.6420 2.2043 1.8815 H 1 UNK 0.0284 47 H24 -1.7588 3.6973 1.6714 H 1 UNK 0.0284 48 H25 -0.9006 3.2531 -1.2433 H 1 UNK 0.0284 49 H26 -1.5826 4.7318 -0.6097 H 1 UNK 0.0284 50 H27 -2.3277 3.9424 -1.9790 H 1 UNK 0.0284 51 H28 -1.1619 -2.6826 -1.6026 H 1 UNK 0.0654 52 H29 -0.5198 -1.0419 2.2109 H 1 UNK 0.0654 @BOND 1 1 8 1 2 1 9 1 3 2 15 1 4 2 18 1 5 3 12 1 6 4 13 1 7 4 14 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 7 1 12 9 10 1 13 10 11 1 14 11 16 ar 15 11 17 ar 16 12 13 1 17 12 15 1 18 14 19 1 19 14 20 1 20 16 21 ar 21 17 22 ar 22 18 21 ar 23 18 22 ar 24 3 23 1 25 4 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 6 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 19 45 1 47 19 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 20 50 1 52 21 51 1 53 22 52 1 @MOLECULE FDBD01824 9 7 0 0 0 SMALL GASTEIGER @ATOM 1 K 4.9079 -2.1829 0.0711 K 1 UNK 0.0000 2 O 0.9423 0.0807 0.0124 O.3 1 UNK 0.0000 3 P 2.6723 0.0807 0.0124 P.3 1 UNK 0.0000 4 O1 2.5777 0.5954 1.5511 O.3 1 UNK 0.0000 5 O2 2.5592 -1.4481 0.1789 O.2 1 UNK 0.0000 6 O3 4.4023 0.0807 0.0124 O.3 1 UNK 0.0000 7 H 0.6190 -0.2094 -0.8549 H 1 UNK 0.0000 8 H1 2.6387 1.5632 1.5726 H 1 UNK 0.0000 9 H2 4.7256 -0.2094 -0.8549 H 1 UNK 0.0000 @BOND 1 2 3 1 2 3 6 1 3 3 5 2 4 3 4 1 5 2 7 1 6 4 8 1 7 6 9 1 @MOLECULE FDBD01825 10 7 0 0 0 SMALL GASTEIGER @ATOM 1 K 1.5659 2.3703 0.0105 K 1 UNK 0.0000 2 K1 0.5431 -2.4556 0.5580 K 1 UNK 0.0000 3 O 2.7448 -1.7142 0.4133 O.2 1 UNK 0.0000 4 P 2.3910 -0.3853 -0.1873 P.3 1 UNK 0.0000 5 O1 0.9281 -0.0415 0.0219 O.3 1 UNK 0.0000 6 O2 2.4981 -0.6510 -1.7597 O.3 1 UNK 0.0000 7 O3 3.2818 0.8028 0.0275 O.3 1 UNK 0.0000 8 H 0.7693 0.1375 0.9619 H 1 UNK 0.0000 9 H1 3.4126 -0.8809 -1.9872 H 1 UNK 0.0000 10 H2 4.2058 0.5441 -0.1148 H 1 UNK 0.0000 @BOND 1 3 4 2 2 4 7 1 3 4 6 1 4 4 5 1 5 5 8 1 6 6 9 1 7 7 10 1 @MOLECULE FDBD01826 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3315 -2.4297 2.2566 C.3 1 UNK -0.0397 2 C1 4.2525 3.2026 -2.4058 C.3 1 UNK -0.0077 3 C2 4.4074 4.4550 -1.5674 C.3 1 UNK -0.0077 4 C3 8.1686 -4.0769 -1.0629 C.ar 1 UNK -0.0577 5 C4 8.9149 -3.6372 -2.1509 C.ar 1 UNK -0.0362 6 C5 7.2967 -3.1947 -0.4304 C.ar 1 UNK -0.0356 7 C6 3.8218 -2.0704 2.3050 C.ar 1 UNK -0.0583 8 C7 2.6095 -1.4985 0.2973 C.ar 1 UNK -0.0583 9 C8 5.0174 -1.6886 1.6930 C.ar 1 UNK -0.0537 10 C9 3.8078 -1.1402 -0.3254 C.ar 1 UNK -0.0537 11 C10 9.5061 -1.8362 -3.7409 C.2 1 UNK -0.0346 12 C11 9.5102 -0.5538 -4.1449 C.2 1 UNK -0.0374 13 C12 6.6494 0.4287 -0.3850 C.2 1 UNK -0.0297 14 C13 5.6245 2.5692 -2.3229 C.3 1 UNK -0.0314 15 C14 5.2752 4.0244 -0.3971 C.3 1 UNK -0.0314 16 C15 5.8623 1.6207 0.0367 C.3 1 UNK -0.0121 17 C16 2.6074 -1.9646 1.6175 C.ar 1 UNK -0.0504 18 C17 5.0196 -1.2303 0.3704 C.ar 1 UNK -0.0160 19 C18 8.7735 -2.3210 -2.5685 C.ar 1 UNK 0.0646 20 C19 6.2940 -0.8754 -0.2911 C.2 1 UNK 0.0085 21 C20 7.2171 -1.8845 -0.8908 C.ar 1 UNK 0.0721 22 C21 10.2509 -0.0855 -5.3897 C.2 1 UNK 0.0646 23 N 7.9452 -1.4477 -1.9431 N.ar 1 UNK -0.2473 24 N1 6.0382 2.8078 -0.8817 N.4 1 UNK 0.2381 25 O 10.1841 1.1658 -5.5647 O.co2 1 UNK -0.5452 26 O1 10.8099 -0.9795 -6.0798 O.co2 1 UNK -0.5452 27 H 1.5296 -2.7462 3.2593 H 1 UNK 0.0278 28 H1 0.9300 -3.2485 1.6969 H 1 UNK 0.0278 29 H2 0.6253 -1.6260 2.2692 H 1 UNK 0.0278 30 H3 4.0007 3.4449 -3.4171 H 1 UNK 0.0319 31 H4 3.4686 2.5594 -2.0642 H 1 UNK 0.0319 32 H5 3.4546 4.8009 -1.2246 H 1 UNK 0.0319 33 H6 4.8403 5.2631 -2.1192 H 1 UNK 0.0319 34 H7 8.2602 -5.0485 -0.7273 H 1 UNK 0.0619 35 H8 9.5613 -4.2771 -2.6384 H 1 UNK 0.0639 36 H9 6.7196 -3.5074 0.3660 H 1 UNK 0.0639 37 H10 3.8338 -2.4331 3.2711 H 1 UNK 0.0620 38 H11 1.7197 -1.4190 -0.2195 H 1 UNK 0.0620 39 H12 5.9039 -1.7446 2.2184 H 1 UNK 0.0624 40 H13 3.7998 -0.8077 -1.3023 H 1 UNK 0.0624 41 H14 10.0514 -2.5196 -4.2892 H 1 UNK 0.0639 42 H15 8.9896 0.1419 -3.5880 H 1 UNK 0.0636 43 H16 7.5759 0.6187 -0.7979 H 1 UNK 0.0632 44 H17 6.3055 3.0417 -2.9996 H 1 UNK 0.0814 45 H18 5.6221 1.5330 -2.5898 H 1 UNK 0.0814 46 H19 4.6668 3.7723 0.4462 H 1 UNK 0.0814 47 H20 5.9347 4.8067 -0.0842 H 1 UNK 0.0814 48 H21 6.1742 1.9031 1.0205 H 1 UNK 0.0861 49 H22 4.8287 1.3457 0.0052 H 1 UNK 0.0861 50 H23 7.0456 2.9659 -0.8571 H 1 UNK 0.2037 @BOND 1 9 7 ar 2 17 7 ar 3 18 9 ar 4 18 10 ar 5 10 8 ar 6 17 8 ar 7 19 5 ar 8 5 4 ar 9 23 19 ar 10 23 21 ar 11 21 6 ar 12 6 4 ar 13 3 2 1 14 14 2 1 15 15 3 1 16 24 15 1 17 24 14 1 18 1 17 1 19 20 18 1 20 20 21 1 21 19 11 1 22 12 11 2 23 22 12 1 24 26 22 ar 25 25 22 ar 26 20 13 2 27 16 13 1 28 16 24 1 29 1 27 1 30 1 28 1 31 1 29 1 32 2 30 1 33 2 31 1 34 3 32 1 35 3 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 7 37 1 40 8 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 12 42 1 45 13 43 1 46 14 44 1 47 14 45 1 48 15 46 1 49 15 47 1 50 16 48 1 51 16 49 1 52 24 50 1 @MOLECULE FDBD01827 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4151 2.5485 0.4235 O.2 1 UNK -0.2916 2 O1 2.0774 2.4614 -0.7022 O.2 1 UNK -0.2916 3 O2 6.5843 -1.8225 0.2632 O.3 1 UNK -0.4951 4 C -5.8166 -0.9746 0.0981 C.3 1 UNK -0.0127 5 C1 -4.4148 -0.3429 0.0776 C.ar 1 UNK -0.0419 6 C2 -6.9219 -0.0266 0.6160 C.3 1 UNK -0.0560 7 C3 -5.8136 -2.2159 1.0162 C.3 1 UNK -0.0560 8 C4 -6.2152 -1.4013 -1.3314 C.3 1 UNK -0.0560 9 C5 -3.3635 -1.1047 -0.3676 C.ar 1 UNK -0.0574 10 C6 -4.2784 0.9543 0.5046 C.ar 1 UNK -0.0574 11 C7 -1.9137 0.7843 0.0393 C.ar 1 UNK 0.0179 12 C8 -2.0920 -0.5316 -0.3870 C.ar 1 UNK -0.0510 13 C9 -3.0068 1.5274 0.4851 C.ar 1 UNK -0.0510 14 C10 -0.5879 1.3819 0.0195 C.2 1 UNK 0.1706 15 C11 0.6128 0.5577 -0.4725 C.3 1 UNK 0.0735 16 C12 1.9622 1.2558 -0.4969 C.2 1 UNK 0.1706 17 C13 3.1919 0.4369 -0.2953 C.ar 1 UNK 0.0181 18 C14 3.1855 -0.8773 -0.7055 C.ar 1 UNK -0.0478 19 C15 4.2883 1.0256 0.2941 C.ar 1 UNK -0.0478 20 C16 4.3357 -1.6433 -0.5164 C.ar 1 UNK -0.0193 21 C17 5.4387 0.2598 0.4831 C.ar 1 UNK -0.0193 22 C18 5.4625 -1.0747 0.0778 C.ar 1 UNK 0.1201 23 C19 7.7001 -1.1785 0.8767 C.3 1 UNK 0.0788 24 H -6.6816 0.2928 1.6085 H 1 UNK 0.0238 25 H1 -7.8592 -0.5426 0.6245 H 1 UNK 0.0238 26 H2 -6.9901 0.8263 -0.0265 H 1 UNK 0.0238 27 H3 -5.5378 -1.9251 2.0083 H 1 UNK 0.0238 28 H4 -5.1099 -2.9318 0.6458 H 1 UNK 0.0238 29 H5 -6.7910 -2.6511 1.0308 H 1 UNK 0.0238 30 H6 -6.2187 -0.5440 -1.9716 H 1 UNK 0.0238 31 H7 -7.1921 -1.8375 -1.3141 H 1 UNK 0.0238 32 H8 -5.5110 -2.1181 -1.6991 H 1 UNK 0.0238 33 H9 -3.5101 -2.0772 -0.6802 H 1 UNK 0.0621 34 H10 -5.0961 1.4922 0.8319 H 1 UNK 0.0621 35 H11 -1.2832 -1.0813 -0.7168 H 1 UNK 0.0625 36 H12 -2.8747 2.5011 0.8005 H 1 UNK 0.0625 37 H13 0.3972 0.2361 -1.4700 H 1 UNK 0.0426 38 H14 0.7202 -0.2321 0.2414 H 1 UNK 0.0426 39 H15 2.3463 -1.2875 -1.1442 H 1 UNK 0.0626 40 H16 4.2594 2.0138 0.5901 H 1 UNK 0.0626 41 H17 4.3531 -2.6307 -0.8161 H 1 UNK 0.0654 42 H18 6.2722 0.6805 0.9228 H 1 UNK 0.0654 43 H19 8.5097 -1.8728 0.9627 H 1 UNK 0.0660 44 H20 7.4215 -0.8331 1.8503 H 1 UNK 0.0660 45 H21 8.0058 -0.3467 0.2771 H 1 UNK 0.0660 @BOND 1 1 14 2 2 2 16 2 3 3 22 1 4 3 23 1 5 4 5 1 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 ar 10 5 10 ar 11 9 12 ar 12 10 13 ar 13 11 12 ar 14 11 13 ar 15 11 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 ar 20 17 19 ar 21 18 20 ar 22 19 21 ar 23 20 22 ar 24 21 22 ar 25 6 24 1 26 6 25 1 27 6 26 1 28 7 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 8 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 12 35 1 37 13 36 1 38 15 37 1 39 15 38 1 40 18 39 1 41 19 40 1 42 20 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE FDBD01828 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.9387 -0.1144 0.1790 O.3 1 UNK -0.5068 2 O1 6.3968 0.0809 -0.4176 O.3 1 UNK -0.5068 3 C 2.2923 -0.0425 0.0323 C.ar 1 UNK 0.1171 4 C1 5.0434 0.0090 -0.2684 C.ar 1 UNK 0.1171 5 C2 2.9497 1.1826 -0.0400 C.ar 1 UNK -0.0167 6 C3 4.3368 1.2057 -0.1915 C.ar 1 UNK -0.0167 7 C4 2.9992 -1.2392 -0.0436 C.ar 1 UNK -0.0167 8 C5 4.3863 -1.2160 -0.1953 C.ar 1 UNK -0.0167 9 H 0.4310 0.6712 0.2336 H 1 UNK 0.2921 10 H1 6.9044 -0.7047 -0.4729 H 1 UNK 0.2921 11 H2 2.4168 2.0645 0.0178 H 1 UNK 0.0655 12 H3 4.8368 2.1068 -0.2463 H 1 UNK 0.0655 13 H4 2.4994 -2.1403 0.0121 H 1 UNK 0.0655 14 H5 4.9193 -2.0978 -0.2527 H 1 UNK 0.0655 @BOND 1 3 5 ar 2 5 6 ar 3 3 7 ar 4 7 8 ar 5 4 8 ar 6 4 6 ar 7 1 3 1 8 2 4 1 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBD01829 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C -9.9576 5.2787 0.0182 C.ar 1 UNK 0.0000 2 C1 -9.8728 3.8864 -0.0207 C.ar 1 UNK 0.0000 3 C2 -8.6211 3.2664 -0.0516 C.ar 1 UNK 0.0000 4 C3 -7.4308 4.0087 -0.0274 C.ar 1 UNK 0.0000 5 C4 -7.5342 5.4045 0.0881 C.ar 1 UNK 0.0000 6 C5 -8.7848 6.0305 0.0736 C.ar 1 UNK 0.0000 7 C6 -6.1004 3.2781 -0.1248 C.2 1 UNK 0.0000 8 N -5.0261 3.9847 -0.1166 N.2 1 UNK 0.0000 9 C7 -3.7803 3.2363 -0.2010 C.3 1 UNK 0.0000 10 C8 -2.6042 4.1858 -0.1294 C.2 1 UNK 0.0000 11 N1 -1.4826 3.7069 0.2540 N.2 1 UNK 0.0000 12 C9 -0.4291 4.7018 0.3291 C.3 1 UNK 0.0000 13 C10 0.9429 4.0207 0.1035 C.3 1 UNK 0.0000 14 C11 2.1316 4.8325 0.6977 C.3 1 UNK 0.0000 15 C12 2.1499 6.3142 0.2309 C.3 1 UNK 0.0000 16 C13 3.4793 4.1555 0.3219 C.3 1 UNK 0.0000 17 Cl -6.1294 6.4330 0.2658 Cl 1 UNK 0.0000 18 Cl1 -11.3371 2.9246 -0.0305 Cl 1 UNK 0.0000 19 O -6.2070 1.9385 -0.2155 O.2 1 UNK 0.0000 20 O1 -2.8183 5.4612 -0.4735 O.2 1 UNK 0.0000 21 B -0.5541 6.0201 -0.9602 B 1 UNK 0.0000 22 O2 -1.0476 7.6778 -0.9885 O.3 1 UNK 0.0000 23 O3 -0.2693 6.2465 -2.6478 O.3 1 UNK 0.0000 24 H -10.8775 5.7463 0.0061 H 1 UNK 0.0000 25 H1 -8.5708 2.2365 -0.0933 H 1 UNK 0.0000 26 H2 -8.8401 7.0606 0.1043 H 1 UNK 0.0000 27 H3 -3.7493 2.7021 -1.1276 H 1 UNK 0.0000 28 H4 -3.7271 2.5469 0.6155 H 1 UNK 0.0000 29 H5 -0.5290 5.1475 1.2967 H 1 UNK 0.0000 30 H6 1.0989 3.9091 -0.9492 H 1 UNK 0.0000 31 H7 0.9176 3.0766 0.6065 H 1 UNK 0.0000 32 H8 1.9988 4.8361 1.7594 H 1 UNK 0.0000 33 H9 2.2815 6.3522 -0.8303 H 1 UNK 0.0000 34 H10 2.9570 6.8288 0.7091 H 1 UNK 0.0000 35 H11 1.2238 6.7820 0.4924 H 1 UNK 0.0000 36 H12 3.5964 4.1601 -0.7417 H 1 UNK 0.0000 37 H13 3.4825 3.1460 0.6767 H 1 UNK 0.0000 38 H14 4.2868 4.6943 0.7720 H 1 UNK 0.0000 39 H15 -7.0524 1.5344 -0.2112 H 1 UNK 0.0000 40 H16 -3.6719 5.7363 -0.7448 H 1 UNK 0.0000 41 H17 -1.3162 7.9505 -0.0972 H 1 UNK 0.0000 42 H18 0.0605 5.4200 -3.0338 H 1 UNK 0.0000 @BOND 1 2 1 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 5 17 1 18 2 18 1 19 7 19 1 20 10 20 1 21 12 21 1 22 21 22 1 23 21 23 1 24 1 24 1 25 3 25 1 26 6 26 1 27 9 27 1 28 9 28 1 29 12 29 1 30 13 30 1 31 13 31 1 32 14 32 1 33 15 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 19 39 1 40 20 40 1 41 22 41 1 42 23 42 1 @MOLECULE FDBD01830 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1409 -0.2114 -0.2828 C.2 1 UNK 0.0620 2 N 0.3701 -2.3775 0.7813 N.am 1 UNK -0.3073 3 C1 0.2209 -0.9251 0.7584 C.3 1 UNK 0.0630 4 C2 -1.2749 -0.7731 0.5309 C.3 1 UNK -0.0210 5 C3 -1.6160 -1.9459 -0.3856 C.3 1 UNK 0.0260 6 C4 -0.5716 -2.9760 -0.0305 C.2 1 UNK 0.2136 7 O -0.5519 -4.1357 -0.4085 O.2 1 UNK -0.2758 8 O1 0.6073 0.7067 -0.9650 O.co2 1 UNK -0.5479 9 O2 2.3317 -0.6473 -0.3056 O.co2 1 UNK -0.5479 10 H 1.0489 -2.8627 1.3038 H 1 UNK 0.1493 11 H1 0.5476 -0.4362 1.6524 H 1 UNK 0.0560 12 H2 -1.4969 0.1601 0.0569 H 1 UNK 0.0291 13 H3 -1.8378 -0.7773 1.4409 H 1 UNK 0.0291 14 H4 -1.5415 -1.6629 -1.4148 H 1 UNK 0.0359 15 H5 -2.6169 -2.3016 -0.2572 H 1 UNK 0.0359 @BOND 1 2 3 1 2 2 6 am 3 3 4 1 4 4 5 1 5 5 6 1 6 1 9 ar 7 1 8 ar 8 1 3 1 9 6 7 2 10 2 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBD01831 67 69 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.1214 0.9316 0.8560 S.O2 1 UNK 0.0424 2 O -2.5748 -2.6988 -0.2771 O.3 1 UNK -0.3705 3 O1 -3.3682 -0.1196 -0.1804 O.2 1 UNK -0.2717 4 O2 -7.5101 0.8625 1.2656 O.2 1 UNK -0.1554 5 O3 -5.1777 1.7791 1.5587 O.2 1 UNK -0.1554 6 N 2.5593 -2.9828 0.0932 N.pl3 1 UNK -0.3114 7 N1 1.8917 -0.8327 -0.6724 N.ar 1 UNK -0.2283 8 N2 2.9298 0.2676 1.6894 N.ar 1 UNK -0.2494 9 N3 -5.4634 -0.6403 0.7389 N.am 1 UNK -0.1883 10 C 1.5755 -3.7062 -0.6767 C.3 1 UNK 0.0139 11 C1 3.6773 -3.7265 0.6762 C.3 1 UNK 0.0192 12 C2 0.1822 -3.5431 -0.0748 C.3 1 UNK -0.0351 13 C3 -0.8903 -4.2982 -0.8612 C.3 1 UNK -0.0280 14 C4 2.4684 -1.5960 0.2770 C.ar 1 UNK 0.1405 15 C5 3.1434 -4.7565 1.6633 C.3 1 UNK -0.0467 16 C6 4.4758 -4.3885 -0.4389 C.3 1 UNK -0.0467 17 C7 -2.2749 -4.0877 -0.2636 C.3 1 UNK 0.0483 18 C8 2.9781 -1.0556 1.4371 C.ar 1 UNK 0.0682 19 C9 1.8435 0.4905 -0.4202 C.ar 1 UNK 0.0990 20 C10 2.3534 1.0308 0.7399 C.ar 1 UNK 0.0970 21 C11 1.2195 1.2782 -1.4582 C.ar 1 UNK 0.0025 22 C12 2.3186 2.4432 1.0425 C.ar 1 UNK 0.0024 23 C13 -3.8675 -2.4388 0.2535 C.3 1 UNK 0.1251 24 C14 1.9911 1.8000 -2.4966 C.ar 1 UNK -0.0525 25 C15 -0.1544 1.5167 -1.4225 C.ar 1 UNK -0.0525 26 C16 1.2291 2.9834 1.7259 C.ar 1 UNK -0.0525 27 C17 3.3746 3.2666 0.6518 C.ar 1 UNK -0.0525 28 C18 -4.1636 -0.9574 0.2288 C.2 1 UNK 0.2574 29 C19 1.3889 2.5603 -3.4991 C.ar 1 UNK -0.0611 30 C20 -0.7566 2.2769 -2.4251 C.ar 1 UNK -0.0611 31 C21 1.1954 4.3468 2.0183 C.ar 1 UNK -0.0611 32 C22 3.3410 4.6301 0.9444 C.ar 1 UNK -0.0611 33 C23 0.0151 2.7988 -3.4634 C.ar 1 UNK -0.0617 34 C24 2.2513 5.1701 1.6277 C.ar 1 UNK -0.0617 35 C25 -6.0802 1.3955 -0.8581 C.3 1 UNK 0.0736 36 H -6.0233 -1.3891 1.0472 H 1 UNK 0.1762 37 H1 1.8332 -4.7447 -0.6864 H 1 UNK 0.0464 38 H2 1.5651 -3.3134 -1.6719 H 1 UNK 0.0464 39 H3 4.3269 -3.0627 1.2075 H 1 UNK 0.0495 40 H4 -0.0678 -2.5028 -0.0664 H 1 UNK 0.0281 41 H5 0.2066 -3.9512 0.9140 H 1 UNK 0.0281 42 H6 -0.6608 -5.3432 -0.8464 H 1 UNK 0.0288 43 H7 -0.8974 -3.9230 -1.8633 H 1 UNK 0.0288 44 H8 2.4896 -5.4332 1.1539 H 1 UNK 0.0247 45 H9 2.6047 -4.2584 2.4421 H 1 UNK 0.0247 46 H10 3.9609 -5.3014 2.0872 H 1 UNK 0.0247 47 H11 3.8420 -5.0575 -0.9827 H 1 UNK 0.0247 48 H12 5.2927 -4.9354 -0.0164 H 1 UNK 0.0247 49 H13 4.8537 -3.6378 -1.1011 H 1 UNK 0.0247 50 H14 -3.0011 -4.6178 -0.8438 H 1 UNK 0.0560 51 H15 -2.2958 -4.4537 0.7416 H 1 UNK 0.0560 52 H16 3.4098 -1.6826 2.1339 H 1 UNK 0.0865 53 H17 -3.9102 -2.7893 1.2636 H 1 UNK 0.0657 54 H18 -4.5949 -2.9463 -0.3451 H 1 UNK 0.0657 55 H19 3.0076 1.6235 -2.5231 H 1 UNK 0.0624 56 H20 -0.7253 1.1307 -0.6543 H 1 UNK 0.0624 57 H21 0.4479 2.3742 2.0152 H 1 UNK 0.0624 58 H22 4.1807 2.8670 0.1463 H 1 UNK 0.0624 59 H23 1.9598 2.9464 -4.2672 H 1 UNK 0.0618 60 H24 -1.7731 2.4532 -2.3987 H 1 UNK 0.0618 61 H25 0.3892 4.7464 2.5237 H 1 UNK 0.0618 62 H26 4.1223 5.2393 0.6554 H 1 UNK 0.0618 63 H27 -0.4304 3.3613 -4.2051 H 1 UNK 0.0618 64 H28 2.2264 6.1788 1.8442 H 1 UNK 0.0618 65 H29 -6.4699 2.3858 -0.9690 H 1 UNK 0.0482 66 H30 -6.6755 0.7122 -1.4269 H 1 UNK 0.0482 67 H31 -5.0704 1.3680 -1.2109 H 1 UNK 0.0482 @BOND 1 1 4 2 2 1 5 2 3 1 9 1 4 1 35 1 5 2 17 1 6 2 23 1 7 3 28 2 8 6 10 1 9 6 11 1 10 6 14 1 11 7 14 ar 12 7 19 ar 13 8 18 ar 14 8 20 ar 15 9 28 am 16 10 12 1 17 11 15 1 18 11 16 1 19 12 13 1 20 13 17 1 21 14 18 ar 22 19 20 ar 23 19 21 1 24 20 22 1 25 21 24 ar 26 21 25 ar 27 22 26 ar 28 22 27 ar 29 23 28 1 30 24 29 ar 31 25 30 ar 32 26 31 ar 33 27 32 ar 34 29 33 ar 35 30 33 ar 36 31 34 ar 37 32 34 ar 38 9 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 15 44 1 47 15 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 16 49 1 52 17 50 1 53 17 51 1 54 18 52 1 55 23 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 29 59 1 62 30 60 1 63 31 61 1 64 32 62 1 65 33 63 1 66 34 64 1 67 35 65 1 68 35 66 1 69 35 67 1 @MOLECULE FDBD01832 87 92 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2665 -1.3459 -1.1995 C.3 1 UNK -0.0648 2 C1 2.8670 5.7213 -2.3288 C.3 1 UNK -0.0544 3 C2 4.5504 5.8258 -0.4495 C.3 1 UNK -0.0544 4 C3 2.8264 -0.4985 -0.0570 C.3 1 UNK -0.0479 5 C4 8.6251 4.4482 -5.7852 C.3 1 UNK -0.0367 6 C5 7.7865 3.6948 -4.9564 C.3 1 UNK -0.0431 7 C6 -0.2960 3.7451 1.5322 C.3 1 UNK 0.0307 8 C7 -1.0886 1.6611 0.3243 C.3 1 UNK 0.0307 9 C8 0.9380 2.9576 1.9774 C.3 1 UNK -0.0264 10 C9 0.1676 0.9461 0.7985 C.3 1 UNK -0.0264 11 C10 -3.1823 4.7376 1.5047 C.3 1 UNK -0.0076 12 C11 -3.8251 2.7419 0.1519 C.3 1 UNK -0.0076 13 C12 -4.3069 5.4955 0.7893 C.3 1 UNK 0.0878 14 C13 -4.9157 3.6075 -0.4862 C.3 1 UNK 0.0878 15 C14 7.6119 6.5170 -4.9936 C.3 1 UNK 0.0062 16 C15 4.0378 1.1873 -1.3848 C.3 1 UNK -0.0353 17 C16 2.6838 3.3414 -0.3552 C.3 1 UNK -0.0052 18 C17 9.4025 6.5931 -6.6667 C.1 1 UNK 0.0661 19 C18 8.5384 5.8418 -5.8053 C.3 1 UNK 0.0513 20 C19 2.9986 0.9564 -0.4560 C.3 1 UNK 0.0025 21 C20 -1.4863 2.8111 1.2549 C.3 1 UNK -0.0109 22 C21 6.8459 4.3512 -4.1374 C.3 1 UNK 0.0168 23 C22 4.3979 2.4696 -1.8049 C.3 1 UNK 0.0221 24 C23 3.7259 3.5874 -1.2854 C.3 1 UNK -0.0161 25 C24 6.7792 5.7446 -4.1715 C.3 1 UNK -0.0174 26 C25 2.2754 2.0500 0.0741 C.3 1 UNK -0.0177 27 C26 5.8626 3.9110 -3.2100 C.3 1 UNK 0.0689 28 C27 5.5068 2.5722 -2.8007 C.2 1 UNK 0.1456 29 C28 5.2219 5.0239 -2.7052 C.3 1 UNK -0.0067 30 C29 4.0967 5.0346 -1.6952 C.3 1 UNK 0.0123 31 N 10.0971 7.2102 -7.3656 N.1 1 UNK -0.1963 32 N1 5.7937 6.1297 -3.2869 N.4 1 UNK 0.2325 33 N2 -2.6411 3.6170 0.6040 N.4 1 UNK 0.2409 34 N3 1.2365 1.9177 0.9947 N.4 1 UNK 0.2379 35 O 6.0580 1.5686 -3.2392 O.2 1 UNK -0.2966 36 O1 -5.3672 4.6121 0.4216 O.3 1 UNK -0.3693 37 H 2.1625 -2.3598 -0.8737 H 1 UNK 0.0230 38 H1 2.9352 -1.3062 -2.0339 H 1 UNK 0.0230 39 H2 1.3100 -0.9649 -1.4906 H 1 UNK 0.0230 40 H3 2.5558 5.1701 -3.1915 H 1 UNK 0.0237 41 H4 3.1247 6.7191 -2.6169 H 1 UNK 0.0237 42 H5 2.0686 5.7505 -1.6170 H 1 UNK 0.0237 43 H6 5.4022 5.3470 -0.0136 H 1 UNK 0.0237 44 H7 3.7537 5.8551 0.2641 H 1 UNK 0.0237 45 H8 4.8097 6.8237 -0.7357 H 1 UNK 0.0237 46 H9 3.7789 -0.8925 0.2301 H 1 UNK 0.0267 47 H10 2.1296 -0.5374 0.7541 H 1 UNK 0.0267 48 H11 9.6293 4.2079 -5.5045 H 1 UNK 0.0278 49 H12 8.3013 4.1736 -6.7674 H 1 UNK 0.0278 50 H13 8.4196 3.1257 -4.3082 H 1 UNK 0.0270 51 H14 7.1790 3.1469 -5.6461 H 1 UNK 0.0270 52 H15 -0.0611 4.2848 0.6386 H 1 UNK 0.0372 53 H16 -0.5700 4.4161 2.3194 H 1 UNK 0.0372 54 H17 -1.8924 0.9559 0.2850 H 1 UNK 0.0372 55 H18 -0.8861 2.0751 -0.6414 H 1 UNK 0.0372 56 H19 0.7478 2.5051 2.9282 H 1 UNK 0.0816 57 H20 1.7734 3.6213 2.0575 H 1 UNK 0.0816 58 H21 -0.0341 0.4465 1.7230 H 1 UNK 0.0816 59 H22 0.4684 0.2293 0.0632 H 1 UNK 0.0816 60 H23 -3.5632 4.3112 2.4091 H 1 UNK 0.0837 61 H24 -2.3888 5.4197 1.7282 H 1 UNK 0.0837 62 H25 -3.4805 2.0248 -0.5636 H 1 UNK 0.0837 63 H26 -4.2335 2.2425 1.0056 H 1 UNK 0.0837 64 H27 -3.9128 5.9551 -0.0929 H 1 UNK 0.0613 65 H28 -4.6964 6.2360 1.4562 H 1 UNK 0.0613 66 H29 -4.5207 4.0790 -1.3618 H 1 UNK 0.0613 67 H30 -5.7443 2.9799 -0.7401 H 1 UNK 0.0613 68 H31 8.1652 7.1765 -4.3581 H 1 UNK 0.0332 69 H32 6.9453 6.9920 -5.6827 H 1 UNK 0.0332 70 H33 3.7702 0.6489 -2.2699 H 1 UNK 0.0277 71 H34 4.9007 0.8890 -0.8269 H 1 UNK 0.0277 72 H35 2.9635 3.8651 0.5350 H 1 UNK 0.0323 73 H36 1.8314 3.6373 -0.9304 H 1 UNK 0.0323 74 H37 8.0680 5.2467 -5.0507 H 1 UNK 0.0456 75 H38 1.9639 1.1566 -0.2709 H 1 UNK 0.0356 76 H39 -1.8050 2.3966 2.1885 H 1 UNK 0.0855 77 H40 7.1686 3.3528 -4.3470 H 1 UNK 0.0364 78 H41 4.2832 3.5300 -1.8900 H 1 UNK 0.0380 79 H42 4.1266 4.4383 -1.7955 H 1 UNK 0.0316 80 H43 7.1691 6.6457 -4.5969 H 1 UNK 0.0854 81 H44 1.4477 1.4230 0.3322 H 1 UNK 0.0854 82 H45 5.9690 2.8465 -3.1920 H 1 UNK 0.0438 83 H46 4.4226 4.9930 -1.9945 H 1 UNK 0.0863 84 H47 6.2030 6.7187 -2.5616 H 1 UNK 0.2019 85 H48 5.0761 6.6492 -3.7925 H 1 UNK 0.2019 86 H49 -2.2054 4.0313 -0.2200 H 1 UNK 0.2038 87 H50 1.9701 1.3845 1.4615 H 1 UNK 0.2036 @BOND 1 26 20 1 2 20 16 1 3 26 17 1 4 24 17 1 5 30 24 1 6 24 23 1 7 30 29 1 8 32 29 1 9 29 27 1 10 32 25 1 11 25 15 1 12 25 22 1 13 19 15 1 14 19 5 1 15 6 5 1 16 22 6 1 17 27 22 1 18 28 27 1 19 28 23 1 20 23 16 1 21 9 7 1 22 21 7 1 23 34 9 1 24 34 10 1 25 10 8 1 26 21 8 1 27 13 11 1 28 33 11 1 29 36 13 1 30 36 14 1 31 14 12 1 32 33 12 1 33 4 1 1 34 4 20 1 35 26 34 1 36 21 33 1 37 19 18 1 38 31 18 3 39 35 28 2 40 30 3 1 41 30 2 1 42 1 37 1 43 1 38 1 44 1 39 1 45 2 40 1 46 2 41 1 47 2 42 1 48 3 43 1 49 3 44 1 50 3 45 1 51 4 46 1 52 4 47 1 53 5 48 1 54 5 49 1 55 6 50 1 56 6 51 1 57 7 52 1 58 7 53 1 59 8 54 1 60 8 55 1 61 9 56 1 62 9 57 1 63 10 58 1 64 10 59 1 65 11 60 1 66 11 61 1 67 12 62 1 68 12 63 1 69 13 64 1 70 13 65 1 71 14 66 1 72 14 67 1 73 15 68 1 74 15 69 1 75 16 70 1 76 16 71 1 77 17 72 1 78 17 73 1 79 19 74 1 80 20 75 1 81 21 76 1 82 22 77 1 83 23 78 1 84 24 79 1 85 25 80 1 86 26 81 1 87 27 82 1 88 29 83 1 89 32 84 1 90 32 85 1 91 33 86 1 92 34 87 1 @MOLECULE FDBD01833 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.0365 2.0537 -0.2523 S.3 1 UNK -0.1394 2 O 0.6282 -0.9981 1.0444 O.2 1 UNK -0.2735 3 O1 4.5933 -0.5297 0.6979 O.2 1 UNK -0.2758 4 O2 -2.9425 -2.3548 0.2213 O.co2 1 UNK -0.5479 5 O3 -2.2353 -1.0757 -1.5279 O.co2 1 UNK -0.5479 6 N -0.9342 0.5265 0.2579 N.am 1 UNK -0.2817 7 N1 2.6090 0.7128 0.7305 N.am 1 UNK -0.3040 8 C 1.4654 0.9021 -0.1162 C.3 1 UNK 0.1000 9 C1 -2.0945 -0.2211 0.7325 C.3 1 UNK 0.0752 10 C2 1.9387 0.4230 -1.4754 C.3 1 UNK -0.0177 11 C3 0.3585 0.0484 0.4516 C.2 1 UNK 0.2371 12 C4 3.0259 -0.6029 -1.1564 C.3 1 UNK 0.0261 13 C5 -3.2455 0.7412 0.9773 C.3 1 UNK 0.0191 14 C6 -1.2634 1.7633 -0.4419 C.3 1 UNK 0.0617 15 C7 3.5495 -0.1553 0.1864 C.2 1 UNK 0.2137 16 C8 -2.4166 -1.2336 -0.3298 C.2 1 UNK 0.0630 17 H 2.7164 1.1517 1.6052 H 1 UNK 0.1494 18 H1 1.0948 1.9035 -0.1855 H 1 UNK 0.0595 19 H2 -1.9067 -0.7224 1.6590 H 1 UNK 0.0571 20 H3 2.3394 1.2352 -2.0452 H 1 UNK 0.0292 21 H4 1.1454 0.0091 -2.0621 H 1 UNK 0.0292 22 H5 3.7999 -0.5822 -1.8950 H 1 UNK 0.0359 23 H6 2.6602 -1.6084 -1.1470 H 1 UNK 0.0359 24 H7 -4.1841 0.2458 0.8415 H 1 UNK 0.0399 25 H8 -3.2407 1.1246 1.9763 H 1 UNK 0.0399 26 H9 -0.7142 2.5780 -0.0181 H 1 UNK 0.0580 27 H10 -1.0073 1.6849 -1.4778 H 1 UNK 0.0580 @BOND 1 1 13 1 2 1 14 1 3 2 11 2 4 3 15 2 5 4 16 ar 6 5 16 ar 7 6 9 1 8 6 11 am 9 6 14 1 10 7 8 1 11 7 15 am 12 8 10 1 13 8 11 1 14 9 13 1 15 9 16 1 16 10 12 1 17 12 15 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 10 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 @MOLECULE FDBD01834 44 46 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.3163 -1.2046 -0.8508 S.3 1 UNK -0.1277 2 O -1.9646 2.8723 0.7152 O.2 1 UNK -0.2731 3 O1 -4.0983 -2.2318 0.1220 O.2 1 UNK -0.4968 4 O2 2.4436 1.9312 -1.6684 O.2 1 UNK -0.2692 5 O3 -4.3576 1.7480 0.5625 O.co2 1 UNK -0.8873 6 O4 -4.7834 -0.1763 1.7226 O.co2 1 UNK -0.8400 7 N -2.0480 0.7345 -0.2724 N.am 1 UNK -0.2540 8 N1 0.9057 1.4826 0.0084 N.am 1 UNK -0.2968 9 N2 4.4126 2.2679 0.1801 N.4 1 UNK 0.2305 10 C -1.0552 0.3918 -1.2763 C.3 1 UNK 0.1042 11 C1 -0.2940 1.6526 -0.8104 C.3 1 UNK 0.1285 12 C2 -1.5741 1.9637 0.0204 C.2 1 UNK 0.2438 13 C3 -3.0596 -0.0912 0.0880 C.2 1 UNK 0.0476 14 C4 -1.9076 -2.1031 -0.9464 C.3 1 UNK 0.0548 15 C5 -3.0481 -1.4014 -0.2333 C.2 1 UNK 0.1262 16 C6 2.1958 1.6390 -0.4989 C.2 1 UNK 0.2662 17 C7 3.2858 1.4115 0.5396 C.3 1 UNK 0.0752 18 C8 3.6489 -0.0362 0.5380 C.2 1 UNK -0.0131 19 C9 -4.1595 0.4557 0.8922 C.2 1 UNK -0.2113 20 C10 4.1480 -0.5938 -0.7737 C.3 1 UNK -0.0078 21 C11 3.5379 -0.7990 1.6402 C.2 1 UNK -0.0750 22 C12 3.8914 -2.2578 1.6817 C.3 1 UNK -0.0161 23 C13 4.5014 -2.0521 -0.7295 C.2 1 UNK -0.0834 24 C14 4.3861 -2.8014 0.3753 C.2 1 UNK -0.0839 25 C15 -4.6908 -2.8021 -1.0263 C.3 1 UNK 0.0784 26 H 0.7983 1.2477 0.9584 H 1 UNK 0.1497 27 H1 4.1163 3.2438 0.1950 H 1 UNK 0.2005 28 H2 4.7387 2.0259 -0.7556 H 1 UNK 0.2005 29 H3 5.1700 2.1323 0.8497 H 1 UNK 0.2005 30 H4 -1.2403 0.2472 -2.3202 H 1 UNK 0.0644 31 H5 0.1518 2.3133 -1.5243 H 1 UNK 0.0622 32 H6 -1.7770 -3.0692 -0.5055 H 1 UNK 0.0457 33 H7 -2.1733 -2.1591 -1.9814 H 1 UNK 0.0457 34 H8 2.9671 1.6610 1.5301 H 1 UNK 0.0999 35 H9 5.0211 -0.0458 -1.0604 H 1 UNK 0.0354 36 H10 3.3459 -0.4936 -1.4747 H 1 UNK 0.0354 37 H11 3.1904 -0.3571 2.5056 H 1 UNK 0.0577 38 H12 3.0188 -2.8077 1.9664 H 1 UNK 0.0350 39 H13 4.6915 -2.3631 2.3843 H 1 UNK 0.0350 40 H14 4.8500 -2.4992 -1.5918 H 1 UNK 0.0572 41 H15 4.6498 -3.7978 0.3245 H 1 UNK 0.0572 42 H16 -5.4985 -3.4391 -0.7319 H 1 UNK 0.0660 43 H17 -3.9599 -3.3753 -1.5575 H 1 UNK 0.0660 44 H18 -5.0629 -2.0239 -1.6595 H 1 UNK 0.0660 @BOND 1 1 10 1 2 1 14 1 3 2 12 2 4 3 15 2 5 3 25 1 6 4 16 2 7 5 19 ar 8 6 19 ar 9 7 10 1 10 7 12 am 11 7 13 1 12 8 11 1 13 8 16 am 14 9 17 1 15 10 11 1 16 11 12 1 17 13 15 0 18 13 19 2 19 14 15 1 20 16 17 1 21 17 18 1 22 18 20 1 23 18 21 2 24 20 23 1 25 21 22 1 26 22 24 1 27 23 24 2 28 8 26 1 29 9 27 1 30 9 28 1 31 9 29 1 32 10 30 1 33 11 31 1 34 14 32 1 35 14 33 1 36 17 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @MOLECULE FDBD01835 38 41 0 0 0 SMALL GASTEIGER @ATOM 1 Br 0.2119 4.1375 0.8089 Br 1 UNK 0.0538 2 S -2.3794 -0.8252 0.1713 S.3 1 UNK -0.0291 3 O -5.7221 -2.5454 -0.8799 O.co2 1 UNK -0.5490 4 O1 -3.9648 -3.3210 0.3348 O.co2 1 UNK -0.5490 5 N -0.8733 1.4356 0.4891 N.ar 1 UNK -0.1060 6 N1 -3.0235 1.8090 0.3320 N.ar 1 UNK -0.2102 7 N2 -2.3810 3.0212 0.4873 N.ar 1 UNK -0.0961 8 C 4.1213 -1.2033 0.9914 C.3 1 UNK -0.0152 9 C1 4.1521 -2.5197 1.7109 C.3 1 UNK -0.0456 10 C2 4.4069 -2.4663 0.2331 C.3 1 UNK -0.0456 11 C3 2.8130 -0.5030 0.7911 C.ar 1 UNK -0.0362 12 C4 2.3663 -0.1133 -0.4821 C.ar 1 UNK -0.0081 13 C5 2.0419 -0.2468 1.9253 C.ar 1 UNK -0.0515 14 C6 1.1200 0.5455 -0.6066 C.ar 1 UNK 0.0542 15 C7 0.3569 0.7952 0.5458 C.ar 1 UNK 0.2256 16 C8 0.8163 0.4010 1.8028 C.ar 1 UNK 0.0112 17 C9 3.1292 -0.3630 -1.6344 C.ar 1 UNK -0.0536 18 C10 0.6733 0.9352 -1.8798 C.ar 1 UNK -0.0477 19 C11 2.6699 0.0312 -2.8915 C.ar 1 UNK -0.0612 20 C12 1.4443 0.6791 -3.0139 C.ar 1 UNK -0.0610 21 C13 -2.1033 0.8713 0.3357 C.ar 1 UNK 0.3441 22 C14 -1.0936 2.7765 0.5798 C.ar 1 UNK 0.3727 23 C15 -4.1947 -0.9449 0.0013 C.3 1 UNK 0.0448 24 C16 -4.5877 -2.3861 -0.1523 C.2 1 UNK 0.0521 25 H -3.9937 1.6723 0.2360 H 1 UNK 0.1955 26 H1 4.6190 -0.2637 1.1112 H 1 UNK 0.0349 27 H2 3.2445 -2.9478 2.0822 H 1 UNK 0.0271 28 H3 4.6809 -2.9077 2.5563 H 1 UNK 0.0271 29 H4 5.3897 -2.6513 -0.1474 H 1 UNK 0.0271 30 H5 3.9844 -2.9454 -0.6253 H 1 UNK 0.0271 31 H6 2.3806 -0.5379 2.8557 H 1 UNK 0.0623 32 H7 0.2468 0.5899 2.6424 H 1 UNK 0.0684 33 H8 4.0389 -0.8430 -1.5505 H 1 UNK 0.0624 34 H9 -0.2346 1.4160 -1.9774 H 1 UNK 0.0626 35 H10 3.2394 -0.1578 -3.7311 H 1 UNK 0.0618 36 H11 1.1056 0.9703 -3.9442 H 1 UNK 0.0618 37 H12 -4.5094 -0.3953 -0.8611 H 1 UNK 0.0443 38 H13 -4.6628 -0.5379 0.8732 H 1 UNK 0.0443 @BOND 1 1 22 1 2 2 21 1 3 2 23 1 4 3 24 ar 5 4 24 ar 6 5 15 1 7 5 21 ar 8 5 22 ar 9 6 7 ar 10 6 21 ar 11 7 22 ar 12 8 9 1 13 8 10 1 14 8 11 1 15 9 10 1 16 11 12 ar 17 11 13 ar 18 12 14 ar 19 12 17 ar 20 13 16 ar 21 14 15 ar 22 14 18 ar 23 15 16 ar 24 17 19 ar 25 18 20 ar 26 19 20 ar 27 23 24 1 28 6 25 1 29 8 26 1 30 9 27 1 31 9 28 1 32 10 29 1 33 10 30 1 34 13 31 1 35 16 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 23 37 1 41 23 38 1 @MOLECULE FDBD01836 153 161 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.9487 -1.0666 -10.2379 C.3 1 UNK 0.0891 2 N -10.0316 -1.9689 -9.8259 N.4 1 UNK 0.2621 3 O -8.8084 0.0813 -9.3607 O.3 1 UNK -0.3336 4 C1 -7.6254 -1.8082 -10.4304 C.3 1 UNK 0.0285 5 C2 -6.6722 -1.9243 -9.4044 C.3 1 UNK -0.0426 6 C3 -5.4801 -2.6259 -9.6015 C.3 1 UNK -0.0525 7 C4 -5.2238 -3.2388 -10.8235 C.3 1 UNK -0.0530 8 C5 -6.1524 -3.1401 -11.8539 C.3 1 UNK -0.0525 9 C6 -7.3364 -2.4247 -11.6615 C.3 1 UNK -0.0426 10 N1 -14.4173 -6.2709 -11.7344 N.4 1 UNK 0.2700 11 C7 -13.2834 -5.7967 -12.3446 C.3 1 UNK 0.0266 12 C8 -12.4380 -4.7609 -11.7626 C.3 1 UNK 0.0078 13 C9 -12.4063 -4.5704 -10.3657 C.3 1 UNK -0.0368 14 C10 -11.3314 -3.1245 -8.4569 C.3 1 UNK -0.0013 15 C11 -11.5725 -3.5784 -9.7916 C.3 1 UNK 0.0077 16 C12 -10.4203 -2.0868 -8.5108 C.3 1 UNK -0.0123 17 C13 -9.8534 -1.1634 -7.5383 C.3 1 UNK 0.0286 18 C14 -10.0656 -1.2602 -6.1605 C.3 1 UNK -0.0423 19 C15 -9.5114 -0.3074 -5.2873 C.3 1 UNK -0.0443 20 C16 -8.1491 1.7227 -4.8663 C.3 1 UNK 0.0267 21 C17 -6.9614 2.3902 -5.0636 C.3 1 UNK 0.0161 22 N2 -6.8063 3.1698 -3.9533 N.4 1 UNK 0.2680 23 N3 -8.7093 2.1006 -3.6640 N.4 1 UNK 0.2700 24 C18 -8.7366 0.7523 -5.7768 C.3 1 UNK 0.0095 25 C19 -8.5386 0.8518 -7.1588 C.3 1 UNK -0.0178 26 C20 -9.0816 -0.1010 -8.0262 C.3 1 UNK 0.0727 27 C21 -10.7862 -2.7928 -10.6383 C.3 1 UNK -0.0149 28 C22 -10.8459 -2.9315 -12.0334 C.3 1 UNK -0.0089 29 C23 -11.6686 -3.9259 -12.5745 C.3 1 UNK -0.0398 30 C24 -13.0870 -6.4554 -13.5407 C.3 1 UNK 0.0161 31 N4 -14.1294 -7.3426 -13.6542 N.4 1 UNK 0.2680 32 C25 -14.9172 -7.1959 -12.5366 C.3 1 UNK 0.0137 33 O1 -6.6420 7.3327 2.2235 O.2 1 UNK -0.2265 34 C26 -6.2694 6.4684 1.4480 C.2 1 UNK 0.4006 35 N5 -5.7806 6.7802 0.2119 N.am 1 UNK -0.2696 36 O2 -6.3437 5.1336 1.6486 O.3 1 UNK -0.4537 37 C27 -16.4591 -8.0941 -10.7835 C.3 1 UNK -0.0218 38 C28 -15.4428 -9.1289 -10.3049 C.3 1 UNK -0.0350 39 C29 -15.3751 -10.1196 -11.4676 C.3 1 UNK 0.0155 40 N6 -15.9491 -9.4210 -12.6129 N.am 1 UNK -0.2861 41 C30 -16.1583 -8.0092 -12.2805 C.3 1 UNK 0.1132 42 C31 -3.6537 5.5290 -0.3169 C.3 1 UNK -0.0196 43 C32 -5.9866 4.6377 -1.1069 C.2 1 UNK 0.2369 44 C33 -5.1071 5.8749 -0.7372 C.3 1 UNK 0.1050 45 O3 -5.6296 3.4769 -0.9006 O.2 1 UNK -0.2735 46 N7 -7.1788 4.8723 -1.7616 N.am 1 UNK -0.2861 47 C34 -16.5176 -9.9330 -13.7545 C.2 1 UNK 0.2369 48 C35 -16.5222 -11.4600 -14.0981 C.3 1 UNK 0.1050 49 N8 -15.2408 -11.8770 -14.6830 N.am 1 UNK -0.2696 50 O4 -16.9902 -9.1617 -14.6037 O.2 1 UNK -0.2735 51 C36 -14.8279 -11.0600 -15.7091 C.2 1 UNK 0.4006 52 O5 -15.3292 -11.5137 -16.8818 O.3 1 UNK -0.4537 53 O6 -14.1921 -10.0253 -15.5502 O.2 1 UNK -0.2265 54 C37 -7.7147 6.1568 -2.1878 C.3 1 UNK 0.0155 55 C38 -8.1609 3.8038 -1.9029 C.3 1 UNK 0.1132 56 C39 -9.4834 4.5733 -1.9585 C.3 1 UNK -0.0218 57 C40 -9.1123 5.8509 -2.7064 C.3 1 UNK -0.0350 58 C41 -7.9147 3.0171 -3.1565 C.3 1 UNK 0.0137 59 C42 -7.0334 4.6865 2.8166 C.3 1 UNK 0.0833 60 C43 -15.3306 -10.5135 -17.9013 C.3 1 UNK 0.0833 61 C44 -17.0362 -12.4305 -13.0069 C.3 1 UNK -0.0196 62 C45 -18.3199 -11.9056 -12.3479 C.3 1 UNK -0.0605 63 C46 -17.3263 -13.8367 -13.5543 C.3 1 UNK -0.0605 64 C47 -2.9281 4.7223 -1.4074 C.3 1 UNK -0.0605 65 C48 -2.8441 6.8093 -0.0542 C.3 1 UNK -0.0605 66 H -9.2317 -0.6780 -11.1938 H 1 UNK 0.1189 67 H1 -9.3805 -1.4862 -10.4452 H 1 UNK 0.2067 68 H2 -8.0656 -0.9472 -9.9722 H 1 UNK 0.0382 69 H3 -7.1683 -2.3941 -8.5810 H 1 UNK 0.0271 70 H4 -6.3333 -0.9164 -9.2851 H 1 UNK 0.0271 71 H5 -5.4488 -3.3951 -8.8584 H 1 UNK 0.0265 72 H6 -4.7347 -1.8599 -9.5514 H 1 UNK 0.0265 73 H7 -4.3078 -2.8258 -11.1912 H 1 UNK 0.0265 74 H8 -5.2285 -4.2817 -10.5840 H 1 UNK 0.0265 75 H9 -5.6483 -2.6861 -12.6814 H 1 UNK 0.0265 76 H10 -6.4913 -4.1476 -11.9766 H 1 UNK 0.0265 77 H11 -7.3445 -1.6487 -12.3982 H 1 UNK 0.0271 78 H12 -8.0821 -3.1899 -11.7189 H 1 UNK 0.0271 79 H13 -15.0903 -5.5153 -11.6055 H 1 UNK 0.2078 80 H14 -14.2068 -6.6561 -10.8137 H 1 UNK 0.2078 81 H15 -12.5652 -5.0198 -12.1846 H 1 UNK 0.0908 82 H16 -12.1850 -5.7171 -12.1707 H 1 UNK 0.0357 83 H17 -13.4072 -4.3403 -10.0654 H 1 UNK 0.0274 84 H18 -11.9742 -5.4821 -10.0093 H 1 UNK 0.0274 85 H19 -12.2460 -2.7810 -8.0205 H 1 UNK 0.0324 86 H20 -10.9458 -3.9238 -7.8591 H 1 UNK 0.0324 87 H21 -12.2036 -4.3713 -9.4482 H 1 UNK 0.0357 88 H22 -10.4736 -1.9545 -7.4503 H 1 UNK 0.0856 89 H23 -10.0175 -2.0894 -7.0279 H 1 UNK 0.0381 90 H24 -11.1247 -1.2352 -6.0103 H 1 UNK 0.0271 91 H25 -9.5476 -2.1590 -5.8983 H 1 UNK 0.0271 92 H26 -10.3301 0.1331 -4.7576 H 1 UNK 0.0270 93 H27 -8.8011 -0.8820 -4.7304 H 1 UNK 0.0270 94 H28 -8.5318 1.0562 -5.6107 H 1 UNK 0.0908 95 H29 -7.0119 2.9957 -5.9444 H 1 UNK 0.0872 96 H30 -6.1403 1.7181 -5.2010 H 1 UNK 0.0872 97 H31 -6.7128 4.1473 -4.2293 H 1 UNK 0.2075 98 H32 -5.9680 2.8904 -3.4439 H 1 UNK 0.2075 99 H33 -8.7702 1.2993 -3.0358 H 1 UNK 0.2078 100 H34 -9.6547 2.4611 -3.7934 H 1 UNK 0.2078 101 H35 -8.3816 1.5932 -5.2185 H 1 UNK 0.0358 102 H36 -7.4805 0.8427 -7.3178 H 1 UNK 0.0295 103 H37 -9.0753 1.7416 -7.4142 H 1 UNK 0.0295 104 H38 -9.6643 -0.9976 -7.9878 H 1 UNK 0.0603 105 H39 -10.4968 -2.4758 -11.6184 H 1 UNK 0.0855 106 H40 -11.1810 -1.9955 -12.4291 H 1 UNK 0.0320 107 H41 -9.8569 -3.2345 -12.3073 H 1 UNK 0.0320 108 H42 -12.3531 -3.4276 -13.2287 H 1 UNK 0.0272 109 H43 -10.9582 -4.6068 -12.9948 H 1 UNK 0.0272 110 H44 -12.1529 -6.9772 -13.5298 H 1 UNK 0.0872 111 H45 -13.0576 -5.7743 -14.3654 H 1 UNK 0.0872 112 H46 -13.7715 -8.2964 -13.7058 H 1 UNK 0.2075 113 H47 -14.6677 -7.1597 -14.5011 H 1 UNK 0.2075 114 H48 -15.8728 -7.5931 -12.2647 H 1 UNK 0.1490 115 H49 -5.8902 7.7145 -0.0783 H 1 UNK 0.1528 116 H50 -16.3062 -7.1501 -10.3035 H 1 UNK 0.0288 117 H51 -17.4730 -8.3566 -10.5647 H 1 UNK 0.0288 118 H52 -15.7784 -9.6103 -9.4102 H 1 UNK 0.0281 119 H53 -14.4921 -8.7014 -10.0633 H 1 UNK 0.0281 120 H54 -15.9430 -10.9982 -11.2431 H 1 UNK 0.0465 121 H55 -14.3713 -10.4363 -11.6597 H 1 UNK 0.0465 122 H56 -16.9231 -7.5338 -12.8584 H 1 UNK 0.0619 123 H57 -3.7219 4.9428 0.5756 H 1 UNK 0.0318 124 H58 -4.9946 6.4164 -1.6532 H 1 UNK 0.0598 125 H59 -17.2879 -11.5514 -14.8398 H 1 UNK 0.0598 126 H60 -14.7308 -12.6598 -14.3727 H 1 UNK 0.1528 127 H61 -7.1098 6.5774 -2.9638 H 1 UNK 0.0465 128 H62 -7.7303 6.8694 -1.3898 H 1 UNK 0.0465 129 H63 -8.1343 3.0806 -1.1147 H 1 UNK 0.0619 130 H64 -10.2276 4.0192 -2.4914 H 1 UNK 0.0288 131 H65 -9.9014 4.7596 -0.9913 H 1 UNK 0.0288 132 H66 -9.1032 5.6887 -3.7640 H 1 UNK 0.0281 133 H67 -9.8058 6.6499 -2.5466 H 1 UNK 0.0281 134 H68 -8.1908 3.4578 -2.2214 H 1 UNK 0.1490 135 H69 -7.0177 3.6172 2.8527 H 1 UNK 0.0661 136 H70 -8.0471 5.0274 2.7846 H 1 UNK 0.0661 137 H71 -6.5521 5.0799 3.6875 H 1 UNK 0.0661 138 H72 -15.7352 -10.9238 -18.8029 H 1 UNK 0.0661 139 H73 -14.3284 -10.1830 -18.0781 H 1 UNK 0.0661 140 H74 -15.9293 -9.6844 -17.5867 H 1 UNK 0.0661 141 H75 -16.2469 -12.4916 -12.2870 H 1 UNK 0.0318 142 H76 -19.0992 -11.8501 -13.0791 H 1 UNK 0.0233 143 H77 -18.1404 -10.9315 -11.9432 H 1 UNK 0.0233 144 H78 -18.6146 -12.5695 -11.5622 H 1 UNK 0.0233 145 H79 -18.1151 -13.7831 -14.2752 H 1 UNK 0.0233 146 H80 -17.6208 -14.4786 -12.7505 H 1 UNK 0.0233 147 H81 -16.4450 -14.2276 -14.0184 H 1 UNK 0.0233 148 H82 -2.8603 5.3091 -2.2995 H 1 UNK 0.0233 149 H83 -3.4751 3.8255 -1.6111 H 1 UNK 0.0233 150 H84 -1.9442 4.4711 -1.0701 H 1 UNK 0.0233 151 H85 -2.7844 7.3846 -0.9544 H 1 UNK 0.0233 152 H86 -1.8578 6.5478 0.2680 H 1 UNK 0.0233 153 H87 -3.3266 7.3866 0.7067 H 1 UNK 0.0233 @BOND 1 19 24 1 2 24 25 1 3 18 19 1 4 17 18 1 5 17 26 1 6 16 17 1 7 25 26 1 8 3 26 1 9 1 3 1 10 1 2 1 11 2 16 1 12 2 27 1 13 14 16 1 14 14 15 1 15 13 15 1 16 15 27 1 17 12 13 1 18 12 29 1 19 28 29 1 20 27 28 1 21 4 5 1 22 5 6 1 23 4 9 1 24 8 9 1 25 7 8 1 26 6 7 1 27 20 21 1 28 21 22 1 29 20 23 1 30 23 58 1 31 22 58 1 32 11 30 1 33 30 31 1 34 10 11 1 35 10 32 1 36 31 32 1 37 37 38 1 38 37 41 1 39 38 39 1 40 39 40 1 41 40 41 1 42 46 54 1 43 46 55 1 44 54 57 1 45 56 57 1 46 55 56 1 47 12 11 1 48 32 41 1 49 40 47 am 50 48 47 1 51 48 61 1 52 61 63 1 53 61 62 1 54 48 49 1 55 49 51 am 56 51 52 1 57 52 60 1 58 51 53 2 59 47 50 2 60 24 20 1 61 43 46 am 62 43 45 2 63 43 44 1 64 44 42 1 65 42 65 1 66 42 64 1 67 44 35 1 68 34 35 am 69 34 36 1 70 36 59 1 71 33 34 2 72 1 4 1 73 55 58 1 74 1 66 1 75 2 67 1 76 4 68 1 77 5 69 1 78 5 70 1 79 6 71 1 80 6 72 1 81 7 73 1 82 7 74 1 83 8 75 1 84 8 76 1 85 9 77 1 86 9 78 1 87 10 79 1 88 10 80 1 89 11 81 1 90 12 82 1 91 13 83 1 92 13 84 1 93 14 85 1 94 14 86 1 95 15 87 1 96 16 88 1 97 17 89 1 98 18 90 1 99 18 91 1 100 19 92 1 101 19 93 1 102 20 94 1 103 21 95 1 104 21 96 1 105 22 97 1 106 22 98 1 107 23 99 1 108 23 100 1 109 24 101 1 110 25 102 1 111 25 103 1 112 26 104 1 113 27 105 1 114 28 106 1 115 28 107 1 116 29 108 1 117 29 109 1 118 30 110 1 119 30 111 1 120 31 112 1 121 31 113 1 122 32 114 1 123 35 115 1 124 37 116 1 125 37 117 1 126 38 118 1 127 38 119 1 128 39 120 1 129 39 121 1 130 41 122 1 131 42 123 1 132 44 124 1 133 48 125 1 134 49 126 1 135 54 127 1 136 54 128 1 137 55 129 1 138 56 130 1 139 56 131 1 140 57 132 1 141 57 133 1 142 58 134 1 143 59 135 1 144 59 136 1 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-2.7923 -5.3106 C.3 1 UNK -0.0092 17 C16 -4.0796 -5.3084 1.5857 C.ar 1 UNK 0.0076 18 C17 -0.4106 -6.6277 -1.7085 C.3 1 UNK 0.0131 19 C18 4.2298 -7.4948 1.6766 C.3 1 UNK -0.0094 20 C19 -0.9800 -8.7766 -2.6711 C.3 1 UNK 0.0527 21 C20 0.9299 -3.7532 -6.2580 C.3 1 UNK -0.0004 22 C21 4.1005 -8.9578 1.3991 C.3 1 UNK 0.0135 23 C22 -4.9382 -4.5026 2.3319 C.ar 1 UNK 0.1222 24 C23 -1.5687 -7.6338 -1.8276 C.3 1 UNK 0.1197 25 C24 2.9815 -5.1819 3.9827 C.3 1 UNK 0.0998 26 C25 -5.1951 -4.6473 -0.4596 C.ar 1 UNK 0.0900 27 C26 -4.4938 -5.5202 -2.4792 C.ar 1 UNK 0.1033 28 C27 -4.1912 -5.3946 0.2032 C.ar 1 UNK 0.0965 29 C28 0.8566 -7.4667 -1.8820 C.3 1 UNK 0.1048 30 C29 2.3692 -3.9728 -5.8392 C.3 1 UNK 0.1081 31 C30 2.4566 -8.6025 -4.4753 C.3 1 UNK 0.1383 32 C31 1.3036 -8.0425 -0.5201 C.2 1 UNK 0.2048 33 C32 -3.5057 -6.2492 -1.8141 C.ar 1 UNK 0.2376 34 C33 1.0913 -9.0835 -3.9079 C.2 1 UNK 0.2416 35 C34 1.8347 -8.1293 2.4500 C.2 1 UNK 0.2352 36 C35 2.6460 -6.2879 -5.1672 C.2 1 UNK 0.3844 37 C36 3.7007 -9.4193 -4.0233 C.3 1 UNK -0.0066 38 C37 2.8540 -8.0566 1.3546 C.3 1 UNK 0.1481 39 N -5.3398 -4.7045 -1.7935 N.ar 1 UNK -0.2448 40 N1 -3.3475 -6.1929 -0.4741 N.ar 1 UNK -0.2097 41 N2 2.6314 -7.1706 -4.2468 N.2 1 UNK -0.2032 42 N3 2.4381 -7.7215 0.0063 N.2 1 UNK -0.2363 43 N4 1.2920 -7.2202 3.1721 N.2 1 UNK -0.0977 44 N5 0.4373 -8.4856 -2.8539 N.am 1 UNK -0.2844 45 O 0.4352 -8.9090 0.0308 O.2 1 UNK -0.4943 46 O1 0.5475 -10.0368 -4.4906 O.2 1 UNK -0.2732 47 O2 1.3642 -9.3861 2.6395 O.2 1 UNK -0.4929 48 O3 2.6341 -6.4994 -6.4944 O.2 1 UNK -0.4658 49 O4 0.3778 -4.9844 3.6136 O.2 1 UNK -0.1512 50 O5 1.8634 -5.3030 1.6274 O.2 1 UNK -0.1512 51 O6 -4.9191 -4.3644 3.6919 O.3 1 UNK -0.4950 52 O7 -2.6838 -7.0787 -2.5408 O.3 1 UNK -0.4702 53 O8 2.6542 -4.9719 -4.8359 O.2 1 UNK -0.4464 54 S 1.5157 -5.6354 2.9901 S.O2 1 UNK 0.0753 55 H 5.8399 -10.9004 3.6123 H 1 UNK 0.0532 56 H1 6.4863 -9.9431 2.2482 H 1 UNK 0.0532 57 H2 4.8298 -8.8935 -5.7799 H 1 UNK 0.0236 58 H3 5.8101 -9.4697 -4.4532 H 1 UNK 0.0236 59 H4 5.1347 -7.8589 -4.4052 H 1 UNK 0.0236 60 H5 3.0504 -9.7520 -2.0112 H 1 UNK 0.0236 61 H6 4.0915 -8.3620 -2.2035 H 1 UNK 0.0236 62 H7 4.7669 -9.9727 -2.2516 H 1 UNK 0.0236 63 H8 2.6836 -11.3159 -3.9904 H 1 UNK 0.0236 64 H9 4.4189 -11.4444 -4.1486 H 1 UNK 0.0236 65 H10 3.4512 -10.9492 -5.5166 H 1 UNK 0.0236 66 H11 -3.8073 -4.5845 5.3965 H 1 UNK 0.0660 67 H12 -2.9049 -4.1291 3.9711 H 1 UNK 0.0660 68 H13 -3.4961 -5.7641 4.1456 H 1 UNK 0.0660 69 H14 3.6728 -10.2053 3.1013 H 1 UNK 0.0570 70 H15 -2.0676 -5.6035 -4.3091 H 1 UNK 0.0265 71 H16 -2.6849 -5.7410 -5.9716 H 1 UNK 0.0265 72 H17 -1.8290 -3.6264 -6.5567 H 1 UNK 0.0265 73 H18 -1.4279 -3.2458 -4.9058 H 1 UNK 0.0265 74 H19 -4.3733 -4.1850 -5.5847 H 1 UNK 0.0269 75 H20 -3.6599 -3.6929 -4.0508 H 1 UNK 0.0269 76 H21 0.1618 -5.1266 -4.8717 H 1 UNK 0.0269 77 H22 -0.2452 -5.4415 -6.5713 H 1 UNK 0.0269 78 H23 -4.4241 -6.5281 -4.3302 H 1 UNK 0.0330 79 H24 -5.7188 -5.3278 -4.1665 H 1 UNK 0.0330 80 H25 -6.5853 -3.1945 2.2207 H 1 UNK 0.0655 81 H26 1.9899 -5.9803 5.8282 H 1 UNK 0.0285 82 H27 3.4644 -6.0112 6.1673 H 1 UNK 0.0285 83 H28 3.5742 -3.3813 5.1810 H 1 UNK 0.0285 84 H29 2.0681 -3.2709 5.0831 H 1 UNK 0.0285 85 H30 -6.7794 -3.3022 -0.1879 H 1 UNK 0.0641 86 H31 1.2945 -2.7656 -4.2831 H 1 UNK 0.0305 87 H32 1.7455 -1.7335 -5.2952 H 1 UNK 0.0305 88 H33 -3.3471 -5.8513 2.0692 H 1 UNK 0.0676 89 H34 -0.4203 -6.1539 -0.7492 H 1 UNK 0.0324 90 H35 -0.4793 -5.8455 -2.4353 H 1 UNK 0.0324 91 H36 4.7239 -6.8616 0.9696 H 1 UNK 0.0300 92 H37 4.6333 -6.9185 2.4828 H 1 UNK 0.0300 93 H38 -1.4710 -8.8230 -3.6207 H 1 UNK 0.0501 94 H39 -1.1164 -9.7197 -2.1844 H 1 UNK 0.0501 95 H40 0.4091 -3.6464 -7.1866 H 1 UNK 0.0338 96 H41 4.4729 -9.6822 0.7053 H 1 UNK 0.0372 97 H42 -1.9259 -7.9299 -0.8634 H 1 UNK 0.0750 98 H43 3.6977 -5.3859 3.2144 H 1 UNK 0.0557 99 H44 1.7138 -6.9284 -2.2288 H 1 UNK 0.0599 100 H45 3.2729 -4.1406 -6.3869 H 1 UNK 0.0737 101 H46 2.4030 -8.7915 -5.5271 H 1 UNK 0.0648 102 H47 0.6294 -9.3051 0.8575 H 1 UNK 0.2935 103 H48 1.7175 -10.0983 2.1437 H 1 UNK 0.2935 104 H49 2.6277 -7.3745 -6.8293 H 1 UNK 0.2969 @BOND 1 33 27 ar 2 40 33 ar 3 39 27 ar 4 39 26 ar 5 26 15 ar 6 28 26 ar 7 15 12 ar 8 23 12 ar 9 23 17 ar 10 28 17 ar 11 40 28 ar 12 24 18 1 13 29 18 1 14 24 20 1 15 44 20 1 16 44 29 1 17 14 13 1 18 25 13 1 19 25 14 1 20 21 16 1 21 30 16 1 22 30 21 1 23 22 19 1 24 38 19 1 25 38 22 1 26 6 1 2 27 6 22 1 28 38 42 1 29 42 32 2 30 32 45 1 31 32 29 1 32 44 34 am 33 46 34 2 34 34 31 1 35 41 31 1 36 41 36 2 37 53 36 1 38 53 30 1 39 21 10 1 40 10 8 1 41 8 7 1 42 9 7 1 43 11 9 1 44 11 27 1 45 51 23 1 46 51 5 1 47 52 33 1 48 36 48 1 49 31 37 1 50 37 4 1 51 37 3 1 52 37 2 1 53 38 35 1 54 47 35 1 55 43 35 2 56 43 54 1 57 54 50 2 58 54 49 2 59 54 25 1 60 52 24 1 61 1 55 1 62 1 56 1 63 2 57 1 64 2 58 1 65 2 59 1 66 3 60 1 67 3 61 1 68 3 62 1 69 4 63 1 70 4 64 1 71 4 65 1 72 5 66 1 73 5 67 1 74 5 68 1 75 6 69 1 76 7 70 1 77 7 71 1 78 8 72 1 79 8 73 1 80 9 74 1 81 9 75 1 82 10 76 1 83 10 77 1 84 11 78 1 85 11 79 1 86 12 80 1 87 13 81 1 88 13 82 1 89 14 83 1 90 14 84 1 91 15 85 1 92 16 86 1 93 16 87 1 94 17 88 1 95 18 89 1 96 18 90 1 97 19 91 1 98 19 92 1 99 20 93 1 100 20 94 1 101 21 95 1 102 22 96 1 103 24 97 1 104 25 98 1 105 29 99 1 106 30 100 1 107 31 101 1 108 45 102 1 109 47 103 1 110 48 104 1 @MOLECULE FDBD01838 114 121 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9084 -0.0903 1.6624 C.3 1 UNK -0.0154 2 N -0.2673 1.2447 2.0278 N.4 1 UNK 0.2405 3 C1 -1.0023 2.3638 1.3067 C.3 1 UNK -0.0154 4 C2 -1.0278 2.1413 -0.2218 C.3 1 UNK 0.0525 5 N1 -1.6391 0.8296 -0.5395 N.pl3 1 UNK -0.3197 6 C3 -0.9688 -0.3111 0.1289 C.3 1 UNK 0.0525 7 C4 -2.4015 0.6549 -1.6946 C.ar 1 UNK 0.0336 8 C5 1.2285 1.2384 1.8655 C.3 1 UNK -0.0093 9 C6 1.9047 2.5076 2.3277 C.2 1 UNK -0.0214 10 C7 2.2640 3.4069 1.1494 C.3 1 UNK -0.0257 11 C8 2.5562 4.8553 1.5098 C.3 1 UNK -0.0437 12 C9 3.5169 4.9574 2.6969 C.3 1 UNK -0.0306 13 C10 2.8784 4.2246 3.8983 C.3 1 UNK -0.0218 14 C11 2.2198 2.8674 3.6020 C.2 1 UNK -0.0355 15 C12 1.9626 2.0589 4.8371 C.ar 1 UNK -0.0216 16 C13 1.5266 2.6870 6.0202 C.ar 1 UNK -0.0530 17 C14 1.3629 1.9747 7.2158 C.ar 1 UNK -0.0428 18 C15 1.6134 0.6101 7.2476 C.ar 1 UNK 0.0410 19 C16 2.0517 -0.0382 6.0990 C.ar 1 UNK -0.0428 20 C17 2.2502 0.6878 4.9148 C.ar 1 UNK -0.0530 21 Cl 1.4082 -0.2708 8.7080 Cl 1 UNK -0.0835 22 C18 4.8884 4.3471 2.3535 C.3 1 UNK -0.0595 23 C19 3.7209 6.4433 3.0437 C.3 1 UNK -0.0595 24 C20 -2.8989 -0.5973 -2.0936 C.ar 1 UNK -0.0397 25 C21 -3.7789 -0.7497 -3.1785 C.ar 1 UNK -0.0443 26 C22 -4.1601 0.3478 -3.9476 C.ar 1 UNK 0.0805 27 C23 -5.1895 0.1914 -5.0048 C.2 1 UNK 0.2666 28 N2 -6.1549 -0.8086 -4.7723 N.am 1 UNK -0.1814 29 S -7.4649 -1.1464 -5.7709 S.O2 1 UNK 0.0747 30 C24 -6.7607 -2.1749 -7.0154 C.ar 1 UNK 0.1109 31 O -5.1593 0.8835 -6.0079 O.2 1 UNK -0.2685 32 C25 -7.3043 -3.4162 -7.3425 C.ar 1 UNK -0.0332 33 C26 -6.5400 -4.3124 -8.1009 C.ar 1 UNK -0.0368 34 C27 -5.2291 -4.0071 -8.5092 C.ar 1 UNK 0.0577 35 C28 -4.7787 -2.7214 -8.2174 C.ar 1 UNK 0.1441 36 C29 -5.5382 -1.7946 -7.5336 C.ar 1 UNK -0.0032 37 O1 -8.3165 -1.9829 -4.9518 O.2 1 UNK -0.1499 38 O2 -7.9241 0.0508 -6.4254 O.2 1 UNK -0.1499 39 N3 -3.3812 -2.4035 -8.2614 N.4 1 UNK 0.0078 40 N4 -4.4029 -5.0837 -8.8649 N.pl3 1 UNK -0.3418 41 C30 -3.5750 1.5836 -3.6736 C.ar 1 UNK 0.1424 42 C31 -2.7880 1.7319 -2.5139 C.ar 1 UNK 0.0025 43 O3 -3.8435 2.6721 -4.4780 O.3 1 UNK -0.4537 44 C32 -2.8104 3.4805 -4.9170 C.3 1 UNK 0.1453 45 C33 -1.4441 3.1864 -4.8337 C.3 1 UNK -0.0026 46 C34 -0.5277 4.1747 -5.2432 C.3 1 UNK 0.0742 47 C35 -1.0445 5.3463 -5.7854 C.3 1 UNK 0.2889 48 N5 -2.3400 5.6657 -5.9550 N.4 1 UNK -0.3049 49 C36 -3.1798 4.6916 -5.5061 C.3 1 UNK 0.0497 50 C37 0.8889 4.3087 -5.2528 C.3 1 UNK 0.0171 51 C38 1.1901 5.5346 -5.8081 C.3 1 UNK 0.1721 52 N6 0.0071 6.1447 -6.1475 N.4 1 UNK -0.1956 53 C39 -3.4290 -4.9292 -9.9598 C.3 1 UNK 0.0121 54 C40 -2.8350 -6.3057 -10.3289 C.3 1 UNK -0.0214 55 C41 -1.5415 -6.1253 -11.1342 C.3 1 UNK -0.0251 56 C42 -1.8081 -5.4571 -12.4837 C.3 1 UNK 0.0480 57 O4 -3.1771 -5.5663 -12.8804 O.3 1 UNK -0.3797 58 C43 -3.7081 -6.8681 -12.6510 C.3 1 UNK 0.0480 59 C44 -3.8098 -7.1574 -11.1541 C.3 1 UNK -0.0251 60 O5 -2.7355 -2.6326 -7.2467 O.2 1 UNK -0.1299 61 O6 -2.9773 -1.8220 -9.2819 O.2 1 UNK -0.3961 62 H -1.9042 -0.1127 2.0532 H 1 UNK 0.0830 63 H1 -0.3073 -0.8692 2.0829 H 1 UNK 0.0830 64 H2 -0.3774 1.4192 3.0267 H 1 UNK 0.2038 65 H3 -0.5101 3.2911 1.5136 H 1 UNK 0.0830 66 H4 -2.0130 2.3783 1.6577 H 1 UNK 0.0830 67 H5 -0.0267 2.1650 -0.5988 H 1 UNK 0.0516 68 H6 -1.6089 2.9159 -0.6770 H 1 UNK 0.0516 69 H7 -1.5152 -1.2081 -0.0754 H 1 UNK 0.0516 70 H8 0.0300 -0.3907 -0.2465 H 1 UNK 0.0516 71 H9 1.4534 1.0962 0.8291 H 1 UNK 0.0864 72 H10 1.6023 0.4477 2.4820 H 1 UNK 0.0864 73 H11 3.1334 3.0012 0.6756 H 1 UNK 0.0312 74 H12 1.4028 3.4253 0.5147 H 1 UNK 0.0312 75 H13 2.9960 5.3416 0.6643 H 1 UNK 0.0274 76 H14 1.6345 5.3247 1.7837 H 1 UNK 0.0274 77 H15 2.1283 4.8671 4.3098 H 1 UNK 0.0319 78 H16 3.6895 4.0073 4.5614 H 1 UNK 0.0319 79 H17 1.3223 3.6985 6.0061 H 1 UNK 0.0624 80 H18 1.0566 2.4641 8.0712 H 1 UNK 0.0632 81 H19 2.2313 -1.0543 6.1171 H 1 UNK 0.0632 82 H20 2.6164 0.2018 4.0813 H 1 UNK 0.0624 83 H21 4.7673 3.3124 2.1091 H 1 UNK 0.0235 84 H22 5.5414 4.4405 3.1960 H 1 UNK 0.0235 85 H23 5.3095 4.8643 1.5168 H 1 UNK 0.0235 86 H24 2.7773 6.8859 3.2857 H 1 UNK 0.0235 87 H25 4.1477 6.9503 2.2036 H 1 UNK 0.0235 88 H26 4.3796 6.5265 3.8828 H 1 UNK 0.0235 89 H27 -2.6067 -1.4371 -1.5698 H 1 UNK 0.0636 90 H28 -4.1473 -1.6859 -3.4084 H 1 UNK 0.0627 91 H29 -6.0541 -1.3539 -3.9588 H 1 UNK 0.1769 92 H30 -8.2546 -3.6709 -7.0309 H 1 UNK 0.0638 93 H31 -6.9499 -5.2213 -8.3672 H 1 UNK 0.0637 94 H32 -5.1969 -0.8285 -7.4107 H 1 UNK 0.0660 95 H33 -4.4736 -5.9400 -8.3843 H 1 UNK 0.1461 96 H34 -2.4787 2.6808 -2.2515 H 1 UNK 0.0673 97 H35 -1.1180 2.2724 -4.4826 H 1 UNK 0.0663 98 H36 -2.6471 6.5095 -6.3586 H 1 UNK 0.1710 99 H37 -4.1914 4.8663 -5.6121 H 1 UNK 0.0846 100 H38 1.5686 3.6136 -4.9065 H 1 UNK 0.0685 101 H39 2.1359 5.9243 -5.9444 H 1 UNK 0.1376 102 H40 -0.0725 7.0231 -6.5849 H 1 UNK 0.4544 103 H41 -2.6423 -4.2754 -9.6459 H 1 UNK 0.0464 104 H42 -3.9214 -4.5158 -10.8151 H 1 UNK 0.0464 105 H43 -2.6374 -6.8137 -9.4082 H 1 UNK 0.0317 106 H44 -1.1006 -7.0855 -11.3031 H 1 UNK 0.0290 107 H45 -0.8826 -5.4961 -10.5732 H 1 UNK 0.0290 108 H46 -1.1960 -5.9247 -13.2264 H 1 UNK 0.0560 109 H47 -1.5768 -4.4170 -12.3861 H 1 UNK 0.0560 110 H48 -3.0664 -7.5937 -13.1056 H 1 UNK 0.0560 111 H49 -4.6883 -6.9183 -13.0771 H 1 UNK 0.0560 112 H50 -4.8081 -6.9488 -10.8303 H 1 UNK 0.0290 113 H51 -3.5564 -8.1857 -11.0013 H 1 UNK 0.0290 114 H52 -3.5548 -1.6961 -10.0090 H 1 UNK 0.3292 @BOND 1 44 49 1 2 44 45 1 3 48 49 1 4 47 48 1 5 47 52 1 6 46 47 1 7 51 52 1 8 50 51 1 9 46 50 1 10 45 46 1 11 15 16 ar 12 16 17 ar 13 15 20 ar 14 19 20 ar 15 18 19 ar 16 17 18 ar 17 24 25 ar 18 25 26 ar 19 7 24 ar 20 7 42 ar 21 41 42 ar 22 26 41 ar 23 32 33 ar 24 33 34 ar 25 30 32 ar 26 30 36 ar 27 35 36 ar 28 34 35 ar 29 11 12 1 30 10 11 1 31 12 13 1 32 13 14 1 33 9 14 2 34 9 10 1 35 1 2 1 36 1 6 1 37 2 3 1 38 3 4 1 39 4 5 1 40 5 6 1 41 54 55 1 42 54 59 1 43 55 56 1 44 56 57 1 45 57 58 1 46 58 59 1 47 5 7 1 48 41 43 1 49 43 44 1 50 26 27 1 51 27 31 2 52 27 28 am 53 28 29 1 54 29 38 2 55 29 37 2 56 29 30 1 57 35 39 1 58 39 61 1 59 39 60 2 60 34 40 1 61 40 53 1 62 53 54 1 63 2 8 1 64 8 9 1 65 14 15 1 66 18 21 1 67 12 23 1 68 12 22 1 69 1 62 1 70 1 63 1 71 2 64 1 72 3 65 1 73 3 66 1 74 4 67 1 75 4 68 1 76 6 69 1 77 6 70 1 78 8 71 1 79 8 72 1 80 10 73 1 81 10 74 1 82 11 75 1 83 11 76 1 84 13 77 1 85 13 78 1 86 16 79 1 87 17 80 1 88 19 81 1 89 20 82 1 90 22 83 1 91 22 84 1 92 22 85 1 93 23 86 1 94 23 87 1 95 23 88 1 96 24 89 1 97 25 90 1 98 28 91 1 99 32 92 1 100 33 93 1 101 36 94 1 102 40 95 1 103 42 96 1 104 45 97 1 105 48 98 1 106 49 99 1 107 50 100 1 108 51 101 1 109 52 102 1 110 53 103 1 111 53 104 1 112 54 105 1 113 55 106 1 114 55 107 1 115 56 108 1 116 56 109 1 117 58 110 1 118 58 111 1 119 59 112 1 120 59 113 1 121 61 114 1 @MOLECULE FDBD01165 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Al 2.0004 0.0001 0.0005 Al 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01155 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Li 1.9992 0.0001 0.0011 Li 1 UNK 1.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01010 3 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Ca 3.0325 0.2491 0.1492 Ca 1 UNK 2.0000 2 Cl 5.9567 0.5472 0.2866 Cl 1 UNK -1.0000 3 Cl1 0.1082 -0.0470 0.0130 Cl 1 UNK -1.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD00625 2 0 0 1 0 SMALL USER_CHARGES @ATOM 1 K -0.7039 0.6022 -0.6028 K 1 UNK 1.0000 2 Cl 1.7038 -0.6029 0.6027 Cl 1 UNK -1.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01243 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Fe 1.9998 -0.0004 -0.0001 Fe 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01244 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Zn 2.0000 0.0005 0.0004 Zn 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01455 2 0 0 1 0 SMALL USER_CHARGES @ATOM 1 K -0.8295 0.6758 -0.6754 K 1 UNK 1.0000 2 I 1.7135 -0.6745 0.6745 I 1 UNK -1.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01467 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Mn 14.2190 -17.5902 0.0008 Mn 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01683 3 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Mg -41.3939 -22.9503 -0.0004 Mg 1 UNK 0.0000 2 O -41.3930 68.9428 0.0005 O.3 1 UNK 0.0000 3 O1 41.3935 -68.9431 -0.0001 O.3 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01699 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Cu 12.7770 -16.3241 -0.0007 Cu 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01720 2 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Na -0.0004 -1.4752 0.0001 Na 1 UNK 1.0000 2 Cl -0.0004 1.4748 0.0001 Cl 1 UNK -1.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01722 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 He 0.0007 0.0000 0.0000 He 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01801 2 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Tl 20.4968 -16.1467 0.0003 Tl 1 UNK 0.0000 2 Cl 23.8358 -16.1462 0.0004 Cl 1 UNK -1.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01800 1 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Xe 0.0000 0.0005 -0.0001 Xe 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01459 4 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Al -98.4901 2.5255 -0.0002 Al 1 UNK 0.0000 2 O 98.4897 -2.5254 0.0009 O.3 1 UNK 0.0000 3 O1 47.9812 -2.5245 0.0002 O.3 1 UNK 0.0000 4 O2 -2.5252 -2.5254 0.0002 O.3 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0 @MOLECULE FDBD01698 4 0 0 1 0 SMALL USER_CHARGES @ATOM 1 Cl -1.6361 1.3332 0.1451 Cl 1 UNK -1.0000 2 Cl1 1.7333 0.4554 -0.1677 Cl 1 UNK -1.0000 3 Cl2 -0.7344 -2.0337 -0.1241 Cl 1 UNK -1.0000 4 Cr 2.7603 -3.0255 0.1460 Cr.oh 1 UNK 0.0000 @NORMAL @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0 0.000000 0.000000 0.000000 0.000000 1 UNK 0