11454753 -OEChem-04262421433D 73 74 0 1 0 0 0 0 0999 V2000 -3.1122 1.2525 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 0.8064 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 3.7425 -0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1193 -3.8385 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 0.2018 -1.5268 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1113 1.6261 0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 1.5023 -0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4891 1.2072 -0.7900 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7889 2.5083 0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4150 1.3021 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6243 2.6957 1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 2.5559 1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7189 -0.0550 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 2.5049 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 3.1531 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 3.1369 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 2.1287 -0.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0051 3.4728 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -1.3528 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4708 2.4232 0.1158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5127 3.9607 -1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -2.2353 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 -3.4968 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -0.0254 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 -4.3269 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 1.1834 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -4.3975 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 -1.2767 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -3.4544 0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -2.2182 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3330 0.2170 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3301 -5.6323 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 -1.1015 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 -1.6519 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2255 -2.9690 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3752 -3.5492 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 2.0669 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0266 3.3170 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2560 0.4546 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4638 1.2841 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 3.6678 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 1.9214 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -0.0063 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7472 -0.0516 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0502 1.9269 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 4.1587 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 2.9129 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 2.1645 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0498 3.3447 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 4.3707 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1471 -1.5638 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 2.3531 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 3.6852 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 5.0275 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 3.8098 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -2.0418 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 1.1216 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7815 3.7424 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -3.9206 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 -5.3248 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 -1.3913 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -3.6073 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -2.0571 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9508 0.6181 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1262 -6.5275 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -5.7082 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -5.6333 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7233 -1.7904 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8365 -0.9746 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 -3.6804 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 -4.1654 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 -2.7782 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 -4.1828 1.1608 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 > 11454753 > 1 > 5 1 14 12 13 11 9 6 7 10 2 8 4 3 > 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 > 4 > 0 > 6 > 0 > 0 > 1 > 26 > 00AEC92100000005 > 64.0703 > 45.718 > 10305334 12 18200877267213390957 10581848 31 17828487199790578302 10838868 158 17829337135090151050 1100329 8 18411980221868683971 12128747 34 18197494237153689758 12355185 1 18115295671126222610 14790565 3 18265048029332207486 15001296 14 18408035222052500464 15351339 4 18262501701977872530 16067689 134 18339088068983796164 16112460 7 18340207393011079875 17627616 140 18263355906659137863 19311894 1 18412262874135977823 20028762 73 18200028413660475014 21583282 1 17677923238938020700 21796203 349 17259939241914864875 4073 2 18270397317127033968 4435113 14 18059872657582863294 50677037 204 18408876360968556512 > 700.67 14.87 7.84 1.33 12.34 7.54 -0.02 -4.52 -1.13 -3.96 -1.72 -0.93 0.03 -3.12 > 1420.794 > 403.1 > 2 5 10 $$$$