71463992 -OEChem-09272321113D 63 64 0 1 0 0 0 0 0999 V2000 1.2885 -3.3902 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -0.7669 0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 1.3046 -0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 -5.4775 -0.8529 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 2.5924 1.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -0.4544 1.6524 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2403 1.2546 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 3.5447 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8010 1.3271 -1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -2.3323 0.8934 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8778 -1.2437 1.3458 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9333 -2.0872 -0.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3161 -0.0441 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -3.6661 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 -1.3394 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 0.9464 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.2362 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 -4.3208 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.6211 -0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9618 1.6634 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8938 1.0018 1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 1.8029 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -4.2716 0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 0.3222 -2.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 -0.4031 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 0.0664 -0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8091 1.5585 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -0.4939 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 3.4290 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.9914 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6080 2.2781 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 1.6238 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 4.1991 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -2.5278 1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -1.7491 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -1.6036 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -0.4556 3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 0.5217 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 -1.6529 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2726 -0.0477 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 2.4879 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6912 2.1342 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 0.3648 2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 1.1931 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 2.4867 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2175 -3.8170 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -5.2466 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 0.3868 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -0.2958 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 1.3258 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 -0.0325 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -0.3474 -2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0201 -1.5756 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 1.3412 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 1.6568 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6131 2.4750 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 3.2330 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 1.2841 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 2.7103 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 4.8817 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 4.7817 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4646 3.5087 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3350 1.7804 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 25 2 0 0 0 0 7 27 2 0 0 0 0 8 29 2 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 23 2 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 71463992 > 1 > 1 5 11 10 7 4 8 12 13 9 2 3 6 > 39 1 -0.43 10 0.14 11 0.28 12 0.42 13 0.14 14 -0.12 15 -0.29 16 -0.28 17 -0.28 18 0.71 19 0.42 2 -0.43 20 0.14 21 -0.29 22 0.42 23 -0.3 24 0.14 25 0.71 26 -0.12 27 0.66 28 0.14 29 0.66 3 -0.43 30 -0.29 31 0.06 32 0.42 33 0.06 39 0.15 4 -0.57 43 0.15 46 0.15 47 0.15 5 -0.43 54 0.15 6 -0.57 63 0.4 7 -0.57 8 -0.57 9 -0.68 > 10 > 8 1 28 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 5 1 10 12 14 18 rings > 33 > 4 > 0 > 3 > 0 > 0 > 1 > 1 > 0442743800000001 > 70.4402 > 40.599 > 10032420 55 18130495371287301216 105312 117 18334856173008582206 10675989 125 18121497956052332857 11285246 1 17554585654682365342 12608794 3 18127154028491360528 12788726 201 18342455924218061848 13911987 19 18409163350767567725 14068700 675 17696462993146141938 17492 54 17917710210051760119 19319366 153 18338787910994917375 19958102 18 18340780277867539140 3380486 145 17688608459844308032 4058900 60 18336551521006509442 4409770 3 18339651152186705138 70251023 43 17981602659777061747 9981440 41 18409172082399189914 > 626.3 10.74 5.87 1.82 6.25 5.94 0.06 -11.76 5.86 -2.18 0.08 -0.47 -0.35 0.38 > 1287.353 > 356.8 > 2 5 10 $$$$