57369135 -OEChem-03292401303D 85 86 0 1 0 0 0 0 0999 V2000 -1.7074 4.5234 0.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 3.4075 2.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 0.0767 -2.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 -1.6944 -1.3881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 0.1836 2.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -3.5611 -0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -3.6872 1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 1.8281 -1.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5414 -1.3622 -0.8884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -1.7358 2.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5870 0.6307 -3.7814 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 3.1287 0.8626 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1445 2.3543 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 1.9228 -0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0046 2.8110 1.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8945 3.2427 -0.1789 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8511 0.8587 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 3.1295 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 2.2629 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 -0.4287 0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 4.6669 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 1.3051 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 0.2830 -1.0327 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4390 -1.3943 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 -0.6060 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5712 5.2569 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -1.0375 -0.4511 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3085 1.1603 -2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -1.7595 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 -2.6262 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 -2.6996 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8675 -2.0258 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -2.0491 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 -2.4921 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 -2.6389 2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0352 0.9256 -2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -2.4756 -2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -2.1810 2.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -2.1445 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -1.4304 -2.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -1.8314 4.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 -2.0974 -3.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 2.8341 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 1.4518 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 2.9699 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.4829 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 1.7262 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 3.1928 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9219 0.6158 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 1.2929 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 3.5905 1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5846 2.8270 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 3.8904 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 2.2961 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 4.8142 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 5.4063 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 4.8932 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 3.0295 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 0.6590 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 4.7474 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 5.5195 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 6.2016 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -0.7842 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 0.6844 -3.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 0.5439 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 2.1255 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 -0.5984 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 -3.5688 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -2.3414 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -0.9145 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8605 -3.1068 -2.0045 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -1.9616 -2.7154 H 1 0 0 0 0 0 0 0 0 0 0 0 5.0793 -3.1434 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -2.6782 -3.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -3.4639 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -2.0156 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 -1.8622 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 -0.3791 -3.2326 H 1 0 0 0 0 0 0 0 0 0 0 0 1.6789 -0.8341 4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.8382 4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.5575 4.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3687 1.1615 -4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 -0.1276 -4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5133 -1.5922 -4.0279 H 1 0 0 0 0 0 0 0 0 0 0 0 -6.9156 -3.1488 -3.2070 H 1 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 3 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 3 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 3 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M ISO 5 71 2 72 2 78 2 84 2 85 2 M END > 57369135 > 1 > 1 2 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 0 > 3 > 5 > 1 > 824 > 036B622F00000001 > 135.3173 > 71.054 > 10032420 55 18262245537791868340 10675989 125 18046610468583191245 11513181 2 17190938251573406231 12156800 1 17988060215751276797 12788726 201 18268166287205142192 13165054 235 17468749698675368549 1361 2 16541864136522331463 14114206 34 18336281114208390005 14725015 67 16533406696928202771 15001296 14 17826813446381968648 15297060 5 17480016389470260536 15484559 13 16898465409700607187 17138139 8 18409455808102423668 20737093 15 16819345146315770597 20764821 26 18337380539783494761 20775530 9 18270972348691356117 21315764 21 17022892445889728191 35225 105 17618480109586441242 354706 35 17398956466597048052 4066623 53 18048277225315827629 44344687 77 17980206606670309751 463206 1 18196107744147934801 46939830 39 15971796846201246014 474144 1 17897167909740151896 5895379 119 18267305318388137482 > 802.44 10.89 6.34 3.89 5.88 6.63 0.5 -5.23 11.09 2.02 -2.57 -2.66 -1.97 -6 > 1646.525 > 456.5 > 2 5 10 $$$$