9554 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 17 18 18 19 20 21 22 23 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 26 25 19 20 21 22 23 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -1.0539 0.5434 1.2215 -0.3328 -1.8211 -0.4525 2.0673 0.8055 -2.9835 -1.6932 2.1054 3.3419 -3.9677 -2.6826 -4.1728 4.5699 3.3666 -0.2911 0.5314 -1.2138 1.5064 -2.285 2.6302 -3.2786 3.5392 5.1534 1.9481 1.2581 1.6487 0.2934 0.1669 -1.3197 -0.7623 -1.7942 -1.7149 -1.3046 -0.612 -1.7554 0.8422 1.3007 -0.274 0.3287 1.6773 0.8598 0.5262 -0.2391 -0.6431 -0.7254 -0.5967 0.3 0.5913 1.1082 -0.2014 -1.5025 1.0783 1.7581 -2.1654 -1.355 1.9165 0.487 -0.6823 1.0212 -1.6013 -0.2365 -0.5956 1.1093 1.2669 0.6742 -0.7043 -0.5112 0.7274 -1.0209 0.6776 -0.0556 -0.3477 0.4302 -0.1672 0.793 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000255200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.4393 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.281 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 10953726833454187213 10863032 1 18201725062928043142 10948715 1 18410299124477273268 11132069 177 18412259532319034066 12011746 2 14189304737537720832 12403814 3 18343297054823478628 13221675 6 18334296448406580545 13224815 77 16370445561681883726 13581323 91 16271924930587665183 14223421 5 17840856688470343107 15309172 13 18410857659389125535 15775835 57 18202005434077027238 16945 1 18269543975506470611 17349148 13 12757143576418435696 18186145 218 18334576832899480542 19422 9 18342740719203965654 200 152 16660360368314936690 23402539 116 14634863171524332170 23419403 2 15176342055278797487 23557571 272 14490465379180073471 23559900 14 18341332185169846302 296302 2 18131917069743763948 474 4 18116438235606893396 74978 22 14979666732339480098 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.64 6.47 1.61 1.52 0.49 0.01 -0.1 0.19 0.6 0.23 -0.07 -0.24 -0.02 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 857.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 52 112 123 70 57 110 22 122 56 98 48 76 14 105 60 31 106 95 118 24 101 6 28 68 20 11 69 92 107 29 36 119 47 39 58 94 91 46 18 104 34 93 42 103 53 10 45 75 90 121 3 74 84 111 96 25 113 80 63 86 8 116 73 99 115 64 2 17 120 82 81 19 15 97 66 41 43 62 50 30 100 12 67 51 78 26 102 108 5 88 16 87 117 7 40 38 71 109 4 23 54 114 77 59 61 27 44 13 85 35 83 37 33 79 55 72 89 49 9 65 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.65 17 -0.57 18 0.68 19 0.68 2 -0.34 20 0.68 21 0.68 22 0.68 23 0.74 24 1.02 25 0.66 26 0.5 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 16 acceptor 1 17 acceptor 3 16 17 25 anion 25 0 0 0 0 0 0 0 1 1