44634694 -OEChem-05062412083D 85 86 0 1 0 0 0 0 0999 V2000 -1.7171 4.5208 0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 3.4065 2.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 0.0827 -2.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -1.7004 -1.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 0.1825 2.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9442 -3.5636 -0.9358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3638 -3.6823 1.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 1.8403 -1.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -1.3698 -0.8886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -1.7334 2.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5809 0.6434 -3.7829 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 3.1262 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1537 2.3518 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6285 1.9170 -0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0117 2.8100 1.0086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8848 3.2430 -0.1848 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8534 0.8509 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 3.1213 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 2.2659 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0654 -0.4339 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4328 4.6684 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 1.3031 -1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 0.2860 -1.0336 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4338 -1.3995 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -0.6079 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 5.2535 1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -1.0373 -0.4525 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2961 1.1489 -2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -1.7597 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 -2.6290 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -2.7004 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 -2.0184 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -2.0553 -2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 -2.4804 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 -2.6339 2.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 0.9360 -2.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -2.4782 -2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4362 -2.1722 2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -2.1330 2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 -1.4390 -2.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -1.8220 4.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 -2.1088 -3.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 2.8302 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 1.4508 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 2.9685 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 1.4775 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 1.7254 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 3.1908 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 1.2851 1.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 0.6041 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 3.5818 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5937 2.8165 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 3.8834 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 2.3055 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 4.8181 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 5.4060 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 4.8954 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 3.0275 2.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 0.6654 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 6.1974 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 5.5176 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 4.7426 2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 -0.7868 0.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 0.6756 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 0.5260 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9349 2.1102 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -0.6083 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -3.5682 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -2.3319 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 -0.9118 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 -3.1139 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -1.9642 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -3.1269 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -2.0140 -2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 -3.4649 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -2.6851 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -1.8478 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5927 -0.3871 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.8267 4.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 -2.5490 4.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -0.8254 4.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 -0.1165 -4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 1.1777 -4.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 -3.1609 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5063 -1.6052 -4.0292 H 0 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 0 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 0 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 END > 44634694 > 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 > 2 > 1 > 0 > 1 > 824 > 02A9124600000001 > 135.3575 > 71.054 > 10032420 55 18262245537791874836 10675989 125 18046610468588466005 11513181 2 17190937152072334463 12156800 1 17988061315257629813 12788726 201 18339376179146973752 13165054 235 17468750798192264589 1361 2 16541864136517089207 14114206 34 18336281118508632061 14725015 67 16533405597458766531 15001296 14 17898871044693771344 15297060 5 17480017488976607064 15484559 13 16826407815662679251 17138139 8 18409455812392109716 20737093 15 16819345150610731397 20764821 26 18337099069107019641 20775530 9 18270972348696624373 21315764 21 17022892445884453439 35225 105 17618760485046249370 354706 35 17398956466591779796 4066623 53 18048277225315821141 44344687 77 17980206606675584503 463206 1 18196107744147934801 46939830 39 15971796846206507766 474144 1 17897167909740151896 5895379 119 18267305318393412234 > 802.44 10.89 6.34 3.89 5.84 6.62 0.5 -5.23 11.04 2.05 -2.53 -2.67 -1.98 -6.02 > 1646.611 > 456.5 > 2 5 10 $$$$