16009147 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 23 24 24 27 27 27 28 28 28 25 13 23 26 12 15 16 20 21 19 26 51 8 9 29 30 10 31 32 11 33 34 12 13 12 35 36 14 15 18 22 17 37 38 19 39 40 24 43 41 42 27 44 45 28 46 47 25 48 26 49 50 25 52 53 54 55 56 57 58 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 7.0578 0.1708 -2.3561 3.8414 -4.8906 -2.4427 0.0082 0.0808 1.1879 1.452 2.5016 2.5943 1.6264 2.9036 3.9978 -4.3371 -4.5358 3.1027 -3.8701 -4.685 -6.316 5.2686 -0.3077 4.3839 5.4685 -1.8033 -3.2109 -6.891 0.0158 -0.9364 -0.6636 -0.2097 1.1779 1.1013 3.339 2.6054 -3.2602 -4.7979 -4.0824 -5.5896 -4.0115 -4.3303 2.2933 -5.0102 -5.2481 -6.4826 -6.8926 6.1258 0.0017 0.1839 -1.8941 4.5198 -3.0638 -2.6028 -2.8268 -7.0322 -6.2647 -7.8805 -2.3583 -1.0513 -2.6498 1.5471 -0.083 -1.0169 3.331 1.9384 4.1831 1.3258 3.5548 2.0825 -0.0366 -0.6099 0.2304 0.8245 0.2989 -1.981 -1.0482 0.4467 -0.3106 -0.3373 -1.6158 -2.5235 -1.7 -1.8257 0.6908 -1.3063 3.2494 3.8115 1.3291 2.0091 4.273 5.1963 4.0815 3.6809 0.9648 1.8187 1.0383 0.2707 -1.3101 -1.8429 -2.6708 -0.2785 1.3737 -0.7684 0.6224 0.3005 -0.8908 -2.5671 -0.3896 -3.5858 0.8653 -0.1768 1.578 -0.8722 -2.201 -1.6334 -0.1738 -0.7357 0.2185 0.2045 -0.6016 1.8702 0.4587 -0.1664 0.0056 -0.0878 0.4654 0.1619 -0.332 -0.3002 -0.0235 0.3962 1.8207 -0.5368 2.0949 -1.9509 -0.3575 0.0097 0.9137 -0.4981 -0.2241 0.9451 -2.2262 -1.3505 1.5532 0.1798 0.3563 -1.2222 -1.088 0.4134 -0.0067 1.5502 0.2624 0.3219 2.4964 2.1154 3.1492 1.4992 -0.7541 -2.7038 -2.1172 0.6214 -0.3894 0.223 1.6727 1.1393 2.4508 -0.6826 -3.2982 -1.9541 -1.7142 -2.3451 -1.4374 -1.0111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F447BB0000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.6536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135926 11 18194133021518507704 11545043 162 17458638847090398187 12107698 1 18343580725356678741 12166972 35 18060135457635666411 12236239 1 17561082510298089703 12422481 6 17130712660796262596 12645989 146 18341615897218227367 12760667 363 18339082580047435098 12788726 201 18189896401516072594 13402501 40 18186515510592470197 13583140 156 18187933910578555379 13782708 43 18041002881898094347 14068700 675 18060138704430963008 14251757 17 18259981561466083641 14279260 333 18049152276998604006 14347329 18 16660917786693522077 15042514 8 18193568757726203656 15183329 4 18408604729925532858 15351339 4 17824534184578866426 15419008 47 17967820435803693293 16067689 68 16701452335045197134 16087824 20 18193848037310825849 17349148 13 17846226552662395155 17492 89 18122916583418334547 17980427 23 17417822737419899035 20028762 73 18131632257488437302 21033648 29 17822561777215483317 21792961 116 18115312173166546342 221357 26 18336256886682520733 23559900 14 18339359776740847208 4015057 19 18411699928514564257 437815 12 18335987493127079502 508706 21 17676200287084177181 5326457 24 17704352152252342743 6086070 43 18260537948667649227 77296 10 14907632129546649638 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.13 15.26 3.91 1.53 5.92 4.01 -0.06 -10.28 3.09 -4.18 -0.42 3.2 -0.33 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.149 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 328.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 13 5 32 37 10 31 39 19 42 24 8 14 1 40 44 12 23 36 20 43 17 47 28 41 7 18 30 27 46 4 29 11 45 3 48 34 35 16 9 38 22 2 25 26 6 15 33 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 -0.14 11 0.14 12 0.17 13 0.1 15 0.31 16 0.27 18 -0.15 19 0.3 2 -0.33 20 0.27 21 0.27 22 -0.15 23 0.29 24 -0.15 25 0.18 26 0.57 3 -0.57 4 -0.62 43 0.15 48 0.15 5 -0.81 51 0.37 52 0.15 6 -0.73 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 14 15 18 22 24 25 rings 6 4 10 12 13 14 15 rings 6 7 8 9 10 11 12 rings 28 0 0 0 0 0 0 0 1 2