26033 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 16 15 8 8 8 8 8 7 7 7 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 2 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 12 12 13 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 15 19 20 18 21 18 10 11 13 11 14 15 16 13 14 18 25 17 16 26 27 28 29 22 30 31 23 32 33 24 34 35 36 37 38 39 40 41 42 43 44 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 2 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 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 4.1717 3.8463 2.3961 3.9239 4.8672 -4.7913 -5.4588 -0.9417 -1.4585 0.1262 -0.551 -3.2204 -2.2811 -2.7102 1.1749 0.818 -3.7234 -4.6162 5.0621 4.857 -6.1179 4.8793 5.8938 -6.146 -2.4778 1.4549 -4.1247 -3.2522 -4.5344 5.1762 5.9545 5.0862 3.8641 -6.409 -6.8135 4.7494 3.9786 5.7419 5.6824 6.8901 5.9123 -7.1477 -5.8396 -5.4412 -0.25 0.1743 0.8309 -1.0538 1.244 1.2295 -0.8965 0.1996 -2.0595 1.0281 -1.0656 -0.4421 0.4936 -1.7742 0.2811 -1.024 -2.8699 -0.0941 -1.8985 2.5968 1.7258 -2.9492 3.3684 3.2053 1.502 -1.8373 -3.2046 -3.7244 -2.5101 -2.3876 -1.2984 2.6483 3.0245 1.5666 1.1914 -2.4791 -3.5423 -3.62 3.3129 2.9397 4.4192 3.6185 3.3814 3.7502 2.3464 0.4717 0.1137 -0.5926 -0.2093 -0.0999 -0.7273 -0.0491 0.5911 -0.1904 0.3827 -0.0944 -0.2827 0.3697 0.1526 0.517 0.5981 -0.3501 -0.6108 0.2145 -0.3057 -1.6852 -0.5736 0.0138 -0.6287 0.8332 -0.3624 1.0934 1.2371 0.3607 -0.8137 1.2828 0.0454 -1.35 0.351 -2.6655 -1.495 -1.7268 -1.6466 -0.4231 -0.2713 -0.1336 1.0502 -0.6229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000065B100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.4087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.425 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10835480 77 18411134762110383972 12107183 9 18116418272302859954 12616971 3 13045938045000681026 13073987 5 18041555961457272970 13533116 47 17847062168794282178 13583140 156 16987705973572639154 14790565 3 18191867825827861641 15183329 4 18200035031983440895 15196674 1 18336264630128993834 15475509 8 18191035503466340477 17844677 252 18409455790431800888 20281389 69 17967526840640665989 20645477 70 18343584032349757710 21279426 13 18340207388816202943 220451 1 17489591207497991327 2215653 11 18200877270960232094 23559900 14 18412827963199728006 239999 70 18408602578995938322 3004659 81 18335421253814258790 34797466 226 18411420639201570127 4073 2 18187368787265712850 5104073 3 17822003241913215520 56616090 46 18336550400595279007 59755656 215 18266742368323693135 633830 44 18335413578191048086 90127 26 18187653504525740802 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 457.32 16.5 3.56 1.16 4.71 1.26 -0.42 8.96 2.79 -1.51 0.76 -1.91 -0.54 1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 913.003 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 274.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 53 78 9 28 20 40 27 45 66 46 83 15 44 79 43 13 16 39 38 5 67 87 21 63 59 10 23 30 37 17 68 22 34 7 19 49 86 57 71 48 85 8 36 82 41 70 74 11 6 29 55 64 60 77 54 61 47 3 75 26 73 72 33 81 56 12 50 62 80 84 18 32 42 31 52 24 35 58 25 2 65 69 4 76 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 10 -0.71 11 -0.03 12 0.03 13 -0.18 14 0.37 15 0.35 16 -0.15 17 0.06 18 0.71 19 0.28 2 1.49 20 0.28 21 0.28 25 0.15 26 0.15 3 -0.33 4 -0.55 5 -0.55 6 -0.43 7 -0.57 8 0.6 9 -0.58 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 7 acceptor 1 9 acceptor 5 8 10 11 15 16 rings 6 8 9 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 1