@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.ar 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.ar 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.ar 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.ar 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.ar 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.ar 1 UNK -0.0451 68 C28 21.3497 -4.9495 -0.5238 C.ar 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.ar 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.ar 1 UNK -0.0451 79 C39 22.6627 -5.4346 -0.5303 C.ar 1 UNK -0.0611 80 C40 7.2220 -8.5525 0.3690 C.ar 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.ar 1 UNK -0.0598 83 C43 21.8932 -0.2539 1.1550 C.ar 1 UNK -0.0585 84 C44 20.1734 1.1599 0.2117 C.ar 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.ar 1 UNK -0.0585 90 C50 18.7810 3.9699 -1.2848 C.ar 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.ar 1 UNK -0.0585 94 C54 8.3712 -9.1329 -0.1739 C.ar 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.ar 1 UNK -0.0615 97 C57 21.0013 1.4467 -0.8763 C.ar 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.ar 1 UNK -0.0617 100 C60 19.3387 4.4994 1.4003 C.ar 1 UNK -0.0615 101 C61 19.7459 4.9220 -0.9465 C.ar 1 UNK -0.0615 102 C62 5.8464 -9.9058 -1.0891 C.ar 1 UNK -0.0615 103 C63 8.2588 -10.0859 -1.1891 C.ar 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.ar 1 UNK -0.0617 107 C67 6.9962 -10.4685 -1.6496 C.ar 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 ar 32 26 58 ar 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 ar 63 46 56 ar 64 47 53 1 65 57 47 1 66 49 51 1 67 49 54 1 68 50 60 1 69 52 58 ar 70 52 68 ar 71 53 70 1 72 54 67 1 73 55 62 1 74 55 64 1 75 58 74 ar 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 ar 86 67 84 ar 87 68 79 ar 88 69 76 1 89 74 82 ar 90 75 81 1 91 88 75 1 92 76 87 1 93 77 92 1 94 78 89 ar 95 78 90 ar 96 79 82 ar 97 80 93 ar 98 80 94 ar 99 81 91 1 100 83 96 ar 101 84 97 ar 102 86 85 1 103 86 98 1 104 89 100 ar 105 90 101 ar 106 93 102 ar 107 94 103 ar 108 95 104 1 109 105 95 1 110 96 99 ar 111 97 99 ar 112 100 106 ar 113 101 106 ar 114 102 107 ar 115 103 107 ar 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