44143776 -OEChem-04262400353D 57 60 0 1 0 0 0 0 0999 V2000 6.0159 1.9337 -2.3997 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 1.2267 4.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2991 -0.6751 -1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -1.4901 -0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 0.6357 -1.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0495 1.5848 1.0232 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1295 1.1546 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 0.9152 2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.3446 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.3270 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 1.1996 3.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 1.3797 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 1.4823 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 0.0236 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2363 2.3940 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 0.4719 -0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 -0.2128 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 2.6453 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 2.1576 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 0.8541 -0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1626 0.6244 -1.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 2.7978 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 1.7872 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -1.8984 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9735 -2.8944 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 -2.5230 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8587 1.7805 -1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -2.9771 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3072 -3.7374 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7858 -3.9030 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -4.6633 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -4.7458 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 2.6695 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 1.7463 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 0.1030 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 1.3043 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -0.1733 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 1.5124 2.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -0.7716 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 3.4148 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 3.4482 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0729 3.0339 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 -0.1491 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 3.7035 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -2.2762 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7634 -1.7508 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4946 -2.4192 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 -3.4712 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 -2.5904 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7771 1.4226 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3745 2.4583 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 2.2888 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -2.3228 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -3.6807 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -3.9661 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -5.3187 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -5.4656 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 26 1 0 0 0 0 5 20 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 44143776 > 1.2 > 1 71 11 33 110 52 109 8 103 26 93 14 53 94 29 31 99 98 112 22 24 10 44 58 100 25 84 19 37 67 62 78 87 16 96 48 68 102 95 41 75 38 101 105 28 46 97 74 73 106 18 76 80 34 9 70 7 86 89 49 104 60 47 65 66 20 17 36 3 81 43 56 113 72 108 27 40 85 6 5 64 77 92 91 79 54 61 83 59 12 13 21 30 35 32 42 69 45 107 23 2 4 15 55 63 111 82 57 50 39 88 90 51 > 44 1 -0.19 10 -0.14 11 0.49 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.19 24 0.42 25 -0.14 26 0.28 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 7 0.14 8 0.06 9 -0.17 > 7.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 10 14 15 17 19 20 rings 6 13 16 18 21 22 23 rings 6 25 28 29 30 31 32 rings 6 6 7 8 9 11 12 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 02A194A000000001 > 113.1817 > 40.604 > 10032420 55 18199738305794218487 10688039 33 17328602020998540682 10721379 63 18120092788586394689 11049842 53 17906431261409428977 11069576 57 18128248978673801535 11582403 64 17458622371696083512 12156800 1 17908120416275278538 13004483 165 16821369269284410370 13383661 66 17628944474785629022 13402501 40 17838629099008348119 13617811 41 18336812144840775045 14068700 675 17767677266044637202 14114206 34 17560537135061103353 14675020 138 18341313549000976328 14931854 50 18201729443931855460 14932702 115 18271812388142926146 15324884 4 17607846977796047228 15968369 26 18192684857509398987 17138139 8 18059849601692301502 19319366 153 18343012277043538431 21641784 216 16894863401345451564 22393880 68 18341902878675106732 23559900 14 18269536279220514313 238 59 18189354393538336770 25223398 141 18044106871683864820 4058900 60 18334023778107467756 42767 28 18342749493716494621 4409770 3 17981066390075957398 44802255 64 17753359692563654780 46194498 28 18042399128209796541 463206 1 18049170968611912522 474144 1 18268984285333533127 5080951 261 18048053040876366168 513532 50 16805883974835334713 5951187 136 16950566545171245988 6376802 137 17131849646810235578 86090 222 17841694503747130107 > 627.79 11.25 5.62 2.55 12.39 9.13 2.62 -9.77 -10.66 -3.61 0.03 -1.23 -1.33 -0.86 > 1364.282 > 344.8 > 2 5 10 $$$$