9891984 -OEChem-04162404093D 73 74 0 1 0 0 0 0 0999 V2000 -2.6425 1.3987 -0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 0.6111 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 2.1557 2.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4598 -3.3615 0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 -0.1754 -0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 1.6242 -1.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 0.8669 0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 1.4144 -1.3664 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2961 2.7059 -0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0367 1.8084 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3549 3.1919 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 3.1386 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 0.0525 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 2.6187 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 3.0467 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 2.9898 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 1.7912 0.5740 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5555 4.1835 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 -1.1151 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 1.9967 1.1915 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4376 3.6381 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 -2.1334 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4774 -3.2561 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -0.2572 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 -4.2512 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 0.7818 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -4.2061 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -1.3340 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 -3.3155 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 -2.2508 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2468 -0.4794 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -5.2556 2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -1.5782 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 -1.6057 -1.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 -2.6993 -2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -2.7402 -2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8081 2.1598 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 3.4000 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 1.0799 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 1.8366 -0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 4.2030 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 2.5368 1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 -0.1152 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0099 0.0886 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 2.1795 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 3.9294 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 2.9671 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 1.6392 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5266 4.1130 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 5.1315 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -1.1129 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2454 2.9013 0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 3.5036 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 4.7106 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 3.1642 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -2.1528 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 0.1080 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2957 1.3167 2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -4.0546 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -5.2470 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -1.3396 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -3.3721 2.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -2.2008 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 -0.4718 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 -6.2562 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 -5.1621 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -5.1766 3.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 -2.4892 -0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -0.7011 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 -3.6253 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -3.0767 -3.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -1.7615 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9484 -3.4437 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 9891984 > 1 > 1 104 85 15 55 28 7 63 32 116 81 54 84 65 16 82 79 93 26 71 18 94 57 112 2 9 88 115 36 49 100 11 91 76 51 66 110 46 33 50 60 95 40 107 92 44 101 74 21 17 45 111 43 29 27 75 42 13 72 87 59 113 67 20 103 58 37 52 47 98 10 35 78 97 25 114 89 56 102 68 69 53 86 6 62 117 19 77 80 22 83 24 30 109 99 4 105 106 31 90 3 12 41 96 64 48 73 23 34 5 70 39 118 108 61 14 38 8 > 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 > 6.6 > 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 36 > 0 > 4 > 6 > 0 > 0 > 1 > 26 > 0096F09000000001 > 62.6133 > 45.718 > 10462674 296 16686251995076700838 10838868 158 18191876827794724386 11135609 12 18338243768518311117 11285246 1 16689095838846873046 13165054 411 17319885023993778300 140371 6 18193557989336006541 14931854 50 18192967466552297879 15160629 131 17915156101282983983 15927050 60 18340480051163574375 16112460 7 17844255016903424473 161222 10 18260553311617519236 17627616 140 18046617915634281523 17909252 39 17832430065514846528 19311894 1 18411132537480361059 19319366 153 17829617162784286423 20775438 99 18128804253905832078 244849 19 17702930569838241352 3493558 16 17534635003548130318 354706 132 18261121716738322854 4058900 60 18122063101034995689 4073 2 18271801337530229200 437795 96 18198338657673518038 4435113 14 18272661134168919606 508706 21 18335982068419997411 5776283 40 18127702538563914950 > 700.67 12.96 7.33 2.02 8.9 5.33 0.2 -4.78 3.93 -8.16 -2.73 0.97 1.45 2.85 > 1421.747 > 402.6 > 2 5 10 $$$$