3677 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 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 7 21 3 4 5 6 13 14 15 16 17 18 19 20 8 9 22 23 24 10 25 11 26 12 27 12 28 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 3.1107 1.7536 0.7476 1.6971 1.5597 -0.7122 3.3905 -1.4673 -1.2656 -2.8143 -2.6127 -3.387 0.9411 0.8672 0.828 2.5772 1.5974 0.6049 2.3478 1.5838 3.2 2.8422 4.4437 3.3248 -1.0319 -0.6747 -3.4173 -3.059 -4.4359 -0.2518 -0.3279 0.0328 0.6616 -1.7594 0.0637 1.0961 -1.0924 1.247 -1.0642 1.2751 0.1194 1.0227 -0.6644 0.4516 0.5755 1.7062 -1.8735 -2.034 -2.4889 -0.9027 1.3945 1.1112 1.8746 -2.0188 2.1544 -1.9638 2.1969 0.1414 -0.2944 0.2743 -0.8504 1.4462 0.7927 -0.4595 -0.7519 -0.5687 0.0006 -0.2078 0.3616 0.2574 -1.2775 -1.6927 2.0821 2.0957 1.1342 1.3168 1.5045 -0.0252 -1.0743 -1.6486 -1.0606 0.0114 -0.9318 0.083 -0.2894 0.7232 0.5383 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E5D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.5238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17022903471313116718 10857977 72 18271801354609241385 11062470 55 16298384669314800885 12346645 44 18335985341501269556 12932764 1 18059847372572456903 13296908 3 15502652667896102075 13380535 21 18343029852033576999 14144814 61 18411135814303031033 14325111 11 18411421682873101517 15279307 12 18335420162112246683 15669948 3 18272083920376030071 15775835 57 18341055129334408953 16945 1 18339629131499053251 19422 9 18410296895537037198 201361 129 18336271141430932666 20233049 118 17845935126462977896 20645464 45 17274805974350406818 20871998 184 18059580247440562103 21061003 4 15068631473696496101 21730867 7 14345792734440432760 22445834 79 18261389984274171363 23235685 24 17967812773138873258 23236772 104 18260550051900618115 23552423 10 18261106314474252683 3248919 1 18187633696173624451 369184 2 18342165644947991411 7364860 26 18340487747233642638 74978 22 11599715207755807084 8030462 33 18341036467648909679 81228 2 15479536681610418975 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.97 5.56 1.5 1.03 0.19 0.21 -0.18 -0.71 0.2 -0.07 -0.16 0.52 -0.06 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 487.858 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 -0.15 11 -0.15 12 -0.15 2 0.27 21 0.36 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 6 -0.14 7 0.27 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 3 2 4 5 hydrophobe 6 6 8 9 10 11 12 rings 12 0 0 0 0 0 0 0 1 1