6194 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 11 12 13 15 8 9 10 13 15 25 14 15 26 11 16 17 12 18 19 13 14 20 21 22 23 24 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.7185 1.4704 -0.244 -4.2109 1.1586 -2.2319 -2.2802 2.0889 1.7574 -0.1827 2.573 1.1817 -0.8655 -0.9343 -2.9989 2.9419 1.6314 2.8464 1.5924 1.738 3.0851 1.6585 0.1032 -0.5171 -2.7209 -2.7685 -2.846 3.0964 0.065 -0.7007 0.2514 -0.3187 -0.3889 -0.6601 1.2805 0.0125 -1.7325 2.651 -0.0737 -0.1503 -0.486 -0.0957 -1.1507 1.3137 1.0467 -2.3323 -1.2929 3.4143 2.7018 -0.1081 -0.3822 -0.5003 0.2369 0.9348 2.1235 -0.1012 -0.2441 1.0218 -1.3122 0.4121 -1.0863 -0.256 -0.5512 -0.7656 1.0724 -1.3527 -0.1322 0.8104 1.2783 -0.9522 -2.145 -0.9268 -1.4127 -1.388 -0.9417 -2.3523 1.9103 -2.1959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000183200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.6142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.489 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17844223178253006080 12423570 1 15756342870009247188 14817 1 8030476039380270224 16945 1 18339368581376324301 1813 80 18129672889524238086 18186145 218 17603578639154312111 18410436 195 18411418367511893764 19765921 60 17340687796280134528 20361792 2 18339361847200186718 20645476 183 17845378915323527463 20671657 53 18337956692556223414 20711985 344 17758947135192704714 21296965 67 18336542695075595374 21947302 44 17895754144008805553 22112679 90 17843713013447301080 23419403 2 17755257350443376388 23526113 38 17748831812789905072 2748010 2 16661505063093846251 305870 269 18053094305304385316 3286 77 18260269642171119335 7364860 26 18340768251368084516 81228 2 17758684347766378908 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.75 5.25 2.91 1.43 1.95 2.17 -0.31 -4.86 0.19 -3.72 -0.23 0.3 0.28 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 557.058 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 52 39 58 72 29 65 44 75 50 37 41 35 28 66 36 64 40 7 3 34 48 4 12 59 80 47 61 78 70 54 19 77 60 18 69 30 46 79 63 13 31 38 71 32 22 14 82 73 20 6 67 16 11 25 21 45 83 33 43 74 49 15 8 56 51 81 62 68 26 42 24 53 57 76 27 55 17 5 23 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.29 10 0.11 11 0.29 12 0.29 13 0.62 14 -0.04 15 0.69 2 -0.29 24 0.15 25 0.37 26 0.37 3 -0.57 4 -0.57 5 -0.84 6 -0.49 7 -0.54 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 6 6 7 10 13 14 15 rings 15 0 0 0 0 0 0 0 1 6