60184466 -OEChem-04182421113D 70 74 0 1 0 0 0 0 0999 V2000 -0.9662 3.9616 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 0.1800 -1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 0.3796 -1.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -6.1793 1.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 1.8086 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 0.9818 -0.9013 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -1.6712 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 1.2667 0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 0.2001 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 1.4396 -1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -0.8522 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 0.6069 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -0.3243 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.7847 -0.6306 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1650 -0.5445 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 4.7905 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 1.5210 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 0.6392 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 5.0285 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 5.1513 2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 -2.2280 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 3.4075 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 3.0941 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -2.7122 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 0.8031 -1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 -3.1158 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 0.8419 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 -4.0317 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 -4.4377 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -4.8886 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 1.1942 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 -0.1290 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 -6.5803 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 -0.3858 2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1384 2.3046 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 1.2143 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 1.0896 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3888 -0.2979 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 -1.2774 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.5290 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 0.9797 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 5.5482 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 2.5131 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7281 1.6638 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 0.1876 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 1.5749 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 5.9396 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 4.1807 3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 4.3845 2.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 6.1456 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 2.6845 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 3.3082 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -1.7267 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 0.2802 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8751 1.8316 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -2.7912 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -4.3172 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -5.1120 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 0.2070 -2.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 1.6945 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 2.0282 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0106 1.3405 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 -0.9565 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -0.1270 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -7.6354 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 -6.5154 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -6.0288 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 0.4281 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -0.4868 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6245 -1.3145 2.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 25 1 0 0 0 0 2 59 1 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 53 1 0 0 0 0 8 27 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 M END > 60184466 > 1.2 > 1 7 6 9 2 5 4 11 12 8 13 14 10 3 > 40 1 -0.57 10 0.3 11 -0.18 14 0.48 15 -0.33 16 -0.19 17 0.3 18 0.3 19 -0.2 2 -0.68 20 -0.2 22 0.16 23 0.57 24 -0.15 25 0.28 26 -0.15 27 0.69 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.3 33 0.28 4 -0.36 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 53 0.27 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.66 60 0.37 7 0.03 8 -0.73 9 0.18 > 11.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 34 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 21 24 rings 6 21 24 26 28 29 30 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 17 18 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396579200000001 > 81.7307 > 66.147 > 10074138 170 18411982468289937944 10622 236 17533199003130282026 11049842 53 18119834447041967590 12293681 160 18268408244883906557 12788726 201 18271515451363467161 12988421 55 18194393395220659924 13140716 1 18123762112386578781 13540713 5 17696736776316291861 140371 6 18340782540529639309 14565420 104 17839195016984865473 14705955 166 17987494014618772672 14866123 147 18189894408456743459 15927050 60 18052555278561220967 16096371 109 17762342409666986960 19319366 153 17981057314304015901 20739085 24 15967103650207713701 21033650 10 17987536856843976284 21639891 77 18194118757852340491 283562 15 18341045242853093205 376196 1 17701542801364407836 6058803 2 17623272889826581653 6697151 62 17693084580424139503 70251023 43 17249487743578917891 79837 15 18410016507366251106 9981440 41 18261954042460861409 > 656.3 10.78 9.25 2.06 23.19 12.52 -0.33 -11.56 -4.17 -13.71 -7.98 0.22 -1.59 -2.15 > 1397.571 > 363.6 > 2 5 10 $$$$