60157297 -OEChem-04252403003D 81 85 0 1 0 0 0 0 0999 V2000 2.5323 -2.2536 1.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -1.4757 1.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 3.5021 -0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -1.2128 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4547 2.4373 -1.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 2.1582 2.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 -0.6412 -2.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 1.4783 -0.5774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 1.6005 0.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 -0.5435 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -0.2248 1.0606 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0023 -2.9356 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -1.8146 0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8862 -1.1796 2.1093 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5803 0.9656 1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 0.2463 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -3.2552 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 -4.2774 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 2.0456 0.7861 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3994 -0.5243 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -4.6377 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -5.3002 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 2.4084 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -1.0213 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 -1.8123 3.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 1.7396 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 1.8660 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 1.8635 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 2.5902 -1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -2.2496 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 3.4094 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8793 1.6442 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 0.2958 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 3.7840 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4127 -0.8200 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3815 3.1668 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8262 -0.4155 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4533 0.2089 -1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6001 -0.3122 -2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2415 -0.5037 -1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9085 -2.6742 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -1.6594 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -0.6363 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.4260 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 0.6558 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -2.5218 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -3.3194 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -4.4852 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1952 -4.3339 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 2.9601 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -0.2274 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 -5.2241 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -4.5491 -2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 -5.5477 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6444 -6.2319 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -2.6830 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 -1.1057 3.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -2.2262 3.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 0.7705 -0.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 2.4771 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 1.0016 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 2.5493 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 1.3576 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5613 -2.4292 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.2121 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -1.7090 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 3.7054 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 2.3943 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 1.9848 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 -0.0097 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 0.4162 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 4.4236 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.9861 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 -1.7583 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3806 3.1472 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9608 0.2167 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 -1.4167 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3640 1.3013 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5132 -0.0369 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5516 0.4010 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9607 -1.2812 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 30 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 36 1 0 0 0 0 6 28 2 0 0 0 0 7 40 2 0 0 0 0 8 16 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 35 1 0 0 0 0 10 37 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 25 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 29 31 2 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 37 38 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 39 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 40 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 M END > 60157297 > 1.4 > 27 91 139 136 115 113 50 62 80 71 23 77 38 84 114 117 129 106 39 35 97 78 74 127 1 92 125 17 85 137 53 109 81 52 66 57 87 31 56 22 119 32 94 14 36 131 111 61 16 55 120 73 100 29 18 79 37 33 60 2 15 93 67 138 75 9 118 69 6 82 46 124 122 68 42 8 107 30 65 83 10 44 132 99 86 76 130 58 110 134 98 126 133 96 47 25 70 54 45 135 28 26 43 88 59 41 11 51 123 101 24 128 4 102 90 103 13 40 7 20 21 95 121 49 104 3 116 89 72 19 12 5 105 108 34 112 64 48 63 > 36 1 -0.56 10 -0.66 11 0.2 13 0.42 14 0.28 16 -0.03 19 0.06 2 -0.43 20 -0.29 23 0.57 24 0.66 26 0.06 27 0.48 28 0.57 29 -0.04 3 -0.57 30 0.28 31 -0.15 32 0.3 34 -0.15 35 0.3 36 -0.01 37 0.3 39 0.06 4 -0.57 40 0.57 5 -0.28 51 0.15 6 -0.57 63 0.37 67 0.15 7 -0.57 72 0.15 75 0.15 8 -0.47 9 -0.73 > 15 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 10 37 38 39 40 rings 5 12 17 18 21 22 rings 5 5 29 31 34 36 rings 6 1 11 13 14 16 20 rings 6 8 11 15 16 19 23 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 0395ED710000001B > 82.0475 > 60.923 > 10319688 140 18412262813832596430 10622 236 18271241604686011049 10675989 125 18407760322265012226 10974685 15 16009894872980659499 11135926 11 18337964496775544441 11607047 403 18201140119206592706 12522641 126 18341896268999967318 12660671 118 18187071829090305378 13692114 37 18340483487037080688 14118638 360 18343024398158847265 14955137 171 17328901719584902840 15082195 135 18411986836762385286 15705408 1 18117579339819160580 20775438 99 18408046221058025042 21033648 29 16370442263938278465 23522609 53 17845397504227367281 4017518 198 18267041616861583676 46194498 28 18261946367180483943 6058803 2 17984723141905746088 6700243 42 16979583564131439822 70251023 43 18263922138130571018 > 767.15 17.89 5.85 2.19 39.55 4.12 0.38 -2.57 -9.97 -15.27 -1.85 1.41 0.59 -1.88 > 1633.234 > 424.8 > 2 5 10 $$$$