7274579 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 8 8 8 8 8 7 7 7 7 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 4 -1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 14 15 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 13 19 16 17 29 29 8 14 32 9 15 33 16 34 17 35 11 12 13 30 14 16 15 17 18 20 21 22 31 22 23 36 37 38 39 40 41 42 24 25 26 43 27 44 28 45 28 46 29 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 45 46 0.3315 -3.3498 -1.0289 6.9867 7.6128 -5.3719 -2.1795 -5.1624 -1.5959 -2.0434 -3.3568 -2.0247 -0.8512 -4.3105 -2.4021 -3.9148 -1.4816 -0.7964 1.231 -4.3312 -2.9702 0.5873 2.6088 3.6191 2.9501 4.9578 4.2888 5.2926 6.7049 -1.8673 -1.6027 -6.2894 -2.1334 -5.8428 -1.3439 -5.1674 -3.4126 -4.4522 -2.3273 -3.0692 -3.9643 1.0425 3.3908 2.1969 5.7178 4.5188 -0.2957 -0.8772 0.8005 1.4915 -0.4669 -1.6317 3.5446 -1.6117 3.0077 -0.0248 -0.6834 1.361 -0.8741 -1.0542 2.5662 -1.0543 1.6414 -2.0836 -1.2026 -0.8879 2.9134 -2.3193 -0.8134 -1.6703 0.4253 -1.2922 0.8032 -0.0554 0.344 0.1114 -2.7541 -1.735 4.5295 -1.9863 3.577 -0.2472 -0.4378 -1.86 3.6361 2.038 3.3574 -3.2014 -2.6404 1.1222 -1.9819 1.7727 0.3542 -1.9684 -2.1284 0.8269 -0.1066 0.666 -0.4721 -0.6723 -1.5704 0.6032 0.437 -0.0031 0.15 1.3097 0.4594 -0.9025 -1.3704 -0.4092 -0.11 2.7872 1.7889 -0.5902 -0.003 -0.4502 0.5489 -0.3465 0.6525 0.2049 0.3142 1.6795 -0.6667 1.075 -0.2537 -1.3198 -2.3672 3.0858 3.1725 3.2766 2.302 2.4364 1.6739 -1.0179 -0.8846 0.9083 -0.7037 1.0861 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006F005300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.1796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 74.349 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17060344050094828724 10670039 82 18261972777683168260 11101153 10 18335706091481863332 11315181 36 13479135700844003582 11497681 19 17703787050209173903 11578080 2 17914628163511893233 11595378 159 18187069651388697482 12166972 35 16732986470162772646 12236239 1 16702027487195553210 12390115 104 18271536286413025616 12403259 415 17917419931040783448 12596602 18 16588022450889629640 12616971 3 13686289202260483090 13073987 5 18411415069515230250 13140716 1 18121785190295299050 133893 2 16662933294496974909 13782708 43 18263370205328388070 13911987 19 18260543480812327983 14118638 360 18260824879054224026 14142880 1 18263362504166605357 14840074 17 18341900739807649999 14856354 85 15626224666813298135 14955137 171 18195813101334517635 15338160 23 18272379620358700609 15537594 2 12607408789029607844 15849732 13 18202001054387038695 17349148 13 17458073654868700791 18393751 57 18339929324049410834 19489759 90 15430029967894733719 21033648 29 18272638036003717000 21236236 1 18411981330054837296 21304303 282 16516793764096804549 21315764 268 18411411844052904048 21756936 100 15626226784100267251 21927370 108 18041858271794849697 22956985 138 17031367718088155803 249057 3 11672063056148199626 25019877 29 17845942930218387798 2747138 104 18336278932370174418 283562 15 18409163286580727267 350125 39 18341894099751312816 376196 1 15945121191395865981 392239 28 18339088176004693867 4325135 7 17918274272496877318 44802255 64 13326863226952885392 469060 322 17458631090010176476 497634 4 17203607107652621831 5104073 3 18263925445751515186 5265222 85 12031497848390445112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.54 14.48 3 1.6 26.35 2.51 0.2 -1.45 3.95 -3.09 -0.37 -2.56 0.34 0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1220.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 52 70 39 57 21 54 62 81 66 73 13 85 26 41 37 74 43 28 69 5 50 45 84 19 76 22 36 59 14 27 77 40 7 79 42 44 86 71 16 32 67 38 34 58 65 53 12 15 80 87 55 75 33 30 18 17 63 8 49 20 82 9 35 83 48 61 6 78 46 10 29 25 11 47 60 4 31 56 3 24 72 64 23 68 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 0.14 21 0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.18 29 0.98 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 4 -0.9 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.52 7 -0.52 8 -0.41 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 4 5 29 anion 5 1 13 18 19 22 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings 29 0 0 0 0 0 0 0 1 15