31657 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 16 8 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 2 3 3 4 5 5 5 6 7 7 7 8 9 9 9 10 10 10 12 12 12 14 14 14 11 12 8 6 13 13 8 9 10 11 13 14 24 11 15 16 17 18 19 20 21 22 23 25 26 27 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 3 11 1 8 3 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 0.8339 2.4657 -1.5062 -2.636 2.8053 -0.3872 -3.7347 2.0754 4.1946 2.2309 0.6838 0.6812 -2.6256 -5.0811 4.5494 4.2629 4.8131 2.7081 2.4466 1.1509 1.524 0.6721 -0.251 -3.5973 -5.1033 -5.6854 -5.4777 -1.6074 -0.6861 -0.2579 1.3392 0.8849 0.2908 -0.1217 -0.0421 1.2089 1.5909 -0.3202 -3.046 0.4099 0.3568 0.6174 2.2715 0.9918 1.2201 2.6589 1.4768 -3.102 -3.9545 -2.9984 -0.8919 1.176 -0.477 0.6974 -1.1019 1.4596 -0.2252 0.9898 -0.2521 0.4158 -0.4363 0.491 0.0599 -1.3877 0.0444 -0.0224 0.1883 -0.2232 0.9079 0.3093 -0.8155 -2.2999 -1.282 -1.4811 0.6707 -0.6303 0.5471 -1.0836 0.4993 0.1422 -1.1827 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007BA900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.12 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.388 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18333449824595533332 12346645 6 18334293149998291294 13380535 76 18409171029868756571 14415576 193 18335984186023373733 15775835 57 18337388339707893564 20231682 184 18041002868421861220 20645476 183 18263923409256560318 20645477 70 18261106327707366251 21499 59 18410572920115671511 21524375 3 18342458170696239222 2255824 54 18196661700350713359 23402539 116 17988354979298980396 23526113 38 16701755929176613358 23552423 10 18198350541810452859 3060560 45 18410016533104439398 3248919 1 18410017594114205515 449060 62 18201440251178435927 4990 188 16128661855354338461 58051976 378 18341615931988928543 603831 33 17989196024311084709 6333272 397 18409733975716958679 7364860 26 18199190594263644990 81539 233 18409446968685357423 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 259.41 7.63 2.09 1.08 7.91 1.88 -0.07 -4.03 -0.07 -1.31 -0.31 -0.56 -0.06 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 485.024 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 164.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 68 93 5 90 38 11 77 48 50 83 44 58 46 89 55 80 66 53 59 60 35 54 94 73 97 36 96 41 95 29 76 7 85 82 37 88 39 24 86 28 25 92 6 45 67 20 74 87 30 43 42 61 33 65 57 56 40 78 31 18 22 70 51 63 84 64 72 8 81 62 21 4 75 15 79 47 69 34 19 32 23 17 52 13 3 91 10 14 27 9 49 26 16 71 12 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.37 10 0.3 11 0.59 12 0.23 13 0.78 14 0.3 2 -0.57 24 0.37 3 -0.09 4 -0.57 5 -0.66 6 -0.51 7 -0.73 8 0.63 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 14 0 0 0 1 0 1 0 1 2