22390002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 5 8 9 23 9 6 18 19 6 7 11 9 12 13 14 15 10 16 17 20 21 22 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 11 3 1 6 4 5 9 12 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 -1.4914 0.6465 2.5306 1.8298 -0.0852 0.7739 0.7352 -2.5374 1.4305 -3.8326 -0.513 0.1515 1.1519 1.5678 0.1197 -2.0224 -2.7634 2.2781 1.4164 -4.406 -3.6489 -4.4596 1.0707 -0.3083 2.0089 0.8077 -0.8014 -1.131 -0.1469 -1.8948 -0.0651 0.9075 0.6233 -1.8783 0.375 -1.2368 -2.4306 -2.6487 0.5529 -1.0349 -0.1205 -1.5051 0.0282 1.6121 0.7633 2.6873 0.8974 0.2526 0.6362 -1.548 0.0526 -0.7717 1.0922 -0.553 0.1083 -0.1665 -0.6276 -1.507 1.8623 0.6242 1.5972 -1.2929 -1.0072 -2.1603 -2.1585 0.5524 0.2675 -1.0534 0.82 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0155A4F200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.4558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.579 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 76 18124311863863476649 12897270 3 16773799242152908913 12932764 1 18334860477082556495 14390081 3 18408321082195874061 15775835 57 18333726940307006607 170605 34 18271520987612806269 21040471 1 17968104182311856915 230 275 18335419062937800225 23211744 41 18123754424231367683 5084963 1 18053664955975419379 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 192.93 4.24 1.67 1.15 4.4 0.13 -0.24 -1.29 -0.4 -0.76 0.52 -0.44 0.22 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 343.911 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 64 42 80 62 103 71 56 32 79 48 95 72 85 59 105 47 45 106 86 52 35 26 68 19 87 101 36 94 40 24 96 33 84 57 67 69 55 27 58 50 5 23 22 75 16 25 65 10 89 97 3 15 73 29 39 77 13 82 51 43 98 4 28 66 74 88 30 70 49 61 90 76 92 20 78 6 41 44 81 18 2 14 37 91 21 9 63 12 7 17 53 38 31 60 11 8 34 93 54 83 100 102 99 46 107 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.46 18 0.36 19 0.36 2 -0.65 23 0.5 3 -0.57 4 -0.99 5 0.23 6 0.33 8 0.23 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 7 hydrophobe 3 2 3 9 anion 10 2 0 2 0 0 0 0 1 1