11454753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 24 25 25 25 26 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 36 8 9 17 24 20 58 23 24 26 20 26 57 10 13 37 11 14 38 12 39 40 12 41 42 18 19 43 44 15 45 16 21 17 46 47 20 48 49 50 22 51 52 53 54 55 23 56 25 28 27 59 60 31 29 32 30 61 30 62 63 33 64 65 66 67 34 68 35 69 36 70 71 72 73 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 1 13 10 37 2 1 9 1 11 14 38 1 1 17 2 16 20 48 1 1 20 3 17 7 52 2 1 14 9 45 15 16 21 1 1 19 13 51 22 56 23 2 1 27 25 32 29 30 62 1 1 28 24 61 30 63 29 2 1 31 26 64 33 34 68 1 1 34 33 69 35 70 36 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -3.1122 1.7386 3.7854 -4.1193 0.4594 6.1113 4.3657 -4.4891 -2.7889 -5.415 -3.6243 -5.087 -4.7189 -1.3193 -0.3295 1.0865 2.0109 -6.0051 -4.4933 3.4708 -0.5127 -3.5527 -3.3508 0.9593 -2.1333 5.6193 -1.1951 0.7998 -0.2831 -0.0472 6.333 -1.3301 6.1964 5.3697 5.2255 4.3752 -4.6698 -3.0266 -5.256 -6.4638 -3.4052 -3.3731 -4.0572 -5.7472 -1.0502 1.4765 1.0592 1.8729 -7.0498 -5.7317 -5.1471 3.6474 0.2397 -0.4021 -1.4853 -2.8948 4.073 3.7815 -1.6316 -2.4794 1.3624 0.338 -0.596 6.9508 -1.1262 -2.3438 -0.6346 6.7233 4.8365 5.7429 4.9877 3.8856 3.5975 1.2525 0.8064 3.7425 -3.8385 0.2018 1.6261 1.5023 1.2072 2.5083 1.3021 2.6957 2.5559 -0.055 2.5049 3.1531 3.1369 2.1287 3.4728 -1.3528 2.4232 3.9607 -2.2353 -3.4968 -0.0254 -4.3269 1.1834 -4.3975 -1.2767 -3.4544 -2.2182 0.217 -5.6323 -1.1015 -1.6519 -2.969 -3.5492 2.0669 3.317 0.4546 1.2841 3.6678 1.9214 -0.0063 -0.0516 1.9269 4.1587 2.9129 2.1645 3.3447 4.3707 -1.5638 2.3531 3.6852 5.0275 3.8098 -2.0418 1.1216 3.7424 -3.9206 -5.3248 -1.3913 -3.6073 -2.0571 0.6181 -6.5275 -5.7082 -5.6333 -1.7904 -0.9746 -3.6804 -4.1654 -2.7782 -4.1828 -0.3721 0.3016 -0.3016 0.3924 -1.5268 0.973 -0.5546 -0.79 0.2481 0.4311 1.5266 1.1973 -1.6371 0.5806 -0.0654 0.484 -0.2158 1.5313 -0.9101 0.1158 -1.3214 -1.2714 -0.5042 -0.437 -0.8742 -0.0599 0.3055 0.337 0.6175 -0.0992 -0.9399 1.1577 -0.7423 0.3093 0.5162 1.5983 -1.4511 -0.452 1.1082 0.1133 1.9846 2.2638 -2.5118 -2.0187 1.4646 0.4015 1.5592 -1.3039 1.2687 2.0751 -0.0687 1.1952 -2.0674 -1.1019 -1.7952 -2.1112 -1.4504 -1.2738 -1.7586 -1.1684 1.258 1.499 -1.0205 -1.7344 0.561 1.5637 2.0036 -1.3964 0.9699 -0.123 2.2635 2.2017 1.1608 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AEC92100000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.0703 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.718 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 700.67 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1420.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 403.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 5 1 14 12 13 11 9 6 7 10 2 8 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 4 0 6 6 0 0 1 26