@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