27159 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 16 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 13 10 14 13 14 8 11 12 13 26 27 14 28 29 9 10 15 16 17 18 19 20 21 22 23 24 25 1 1 1 1 2 2 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 1.7961 -1.9862 3.3177 -3.3514 0.4256 3.666 -4.372 -0.0092 1.178 -1.2721 1.576 -0.674 3.0465 -3.3411 -0.2918 2.0093 0.8541 -2.0896 -1.0685 2.4982 1.4165 1.7928 -0.3076 -1.1729 -1.4105 3.3918 4.4184 -4.2981 -5.2412 -0.5616 -0.7259 -1.6011 -1.1208 2.3526 -2.3086 -1.6652 1.2239 0.2702 0.5965 3.015 3.2947 -1.57 -1.1997 1.61 0.7506 -0.5231 1.3167 0.2066 2.4362 3.2581 3.9571 4.2279 3.561 2.9291 -2.2352 -2.9517 -1.7041 -1.985 -0.7655 0.913 1.1326 -1.3177 -0.331 -1.036 0.679 0.5034 0.7326 -0.1124 0.2769 -0.5178 -0.0609 -0.096 1.4953 1.2577 1.4165 -0.1953 -1.1155 0.1689 1.3339 -0.2424 -0.9643 0.4212 -1.2403 -2.01 -0.8138 1.69 0.2653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006A170000001A Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.1366 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17833831951266664893 10989021 7 18412831295550608569 116883 192 18339069407124639325 12500047 106 17545319675516488590 12553582 1 18336554823720698931 12841375 25 18410578387524727475 15279307 12 17553770951168078951 17539 30 18194394494335966917 20097449 115 18410014329517106177 20339313 130 18410576227404097635 20361792 2 18411984654422899351 20524608 308 17762342414108840980 20645477 70 18192982932545270935 20671657 53 18408039623993071859 20711985 344 18191298274008299865 20871998 22 18411136952295518704 20871999 31 18261960630592455967 21524375 3 16891163552875318097 21665056 4 17114390234567227590 23419403 2 17825914200995374092 23530152 11 17329153983713384364 23532345 88 18197207255981497959 23557571 272 18126272053099463136 23598291 2 18198366051016415513 257057 1 18410010996749234376 3060560 45 17832987521920370077 3250762 1 18339347587803801368 7364860 26 18195811988141311961 81228 2 18195251005282905865 81539 233 17974003152610805940 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 269.13 6.38 3.64 1.07 3.07 3.32 0.04 -7.35 0.26 -1.75 0.46 -0.01 -0.35 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 485.828 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 26 52 84 77 67 34 82 14 1 79 81 8 71 54 69 36 11 76 16 13 74 25 83 66 85 57 65 6 60 62 70 24 40 86 87 72 15 23 55 53 18 38 49 45 58 78 12 41 7 46 22 59 75 56 19 48 2 63 68 29 64 50 61 20 27 80 21 44 43 30 4 5 32 39 17 51 9 73 10 42 31 28 3 33 37 47 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.37 10 0.23 11 0.27 12 0.27 13 0.77 14 0.77 2 -0.37 26 0.37 27 0.37 28 0.37 29 0.37 3 -0.57 4 -0.57 5 -0.81 6 -0.8 7 -0.8 8 0.27 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 5 cation 1 6 donor 1 7 donor 14 0 0 0 0 0 0 0 1 3