63213474 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 16 9 8 7 7 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 2 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 11 11 14 15 15 16 16 17 17 18 18 19 20 21 21 21 10 12 19 14 12 14 28 13 7 8 22 23 9 24 25 10 26 27 10 11 12 13 15 16 18 17 29 19 21 20 30 20 31 32 33 34 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 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 2.1014 -6.1292 -0.6666 0.1745 2.2205 5.953 5.2416 4.9719 3.8149 3.684 2.5689 1.5336 2.3766 -0.8409 -2.2414 -3.2649 -4.5789 -2.532 -4.8694 -3.846 -5.6714 6.1275 6.9256 5.5681 5.4475 4.9977 5.2165 -0.1133 -3.0437 -1.7725 -4.0743 -6.0177 -6.5156 -5.3393 1.6285 -1.0708 2.0259 -0.166 -3.4582 0.7265 -0.6477 1.8286 -0.2523 1.0994 -0.9094 0.0026 -2.3154 0.8163 0.3194 1.1504 0.6838 -0.9781 -0.6138 -1.4448 1.5753 0.8732 0.773 -1.105 -1.3313 2.7104 2.1159 -1.1314 2.1607 -1.6465 -2.4523 1.2435 1.5634 2.6152 0.2374 0.0567 0.2936 0.0804 -0.3578 -0.3264 -0.1129 0.1818 -0.0304 0.131 -0.0728 0.0621 -0.23 0.1916 0.154 -0.3016 -0.3361 0.5755 0.0853 0.5411 -0.8223 -1.4007 0.1732 0.827 -0.9411 -0.4639 1.2095 -0.0505 -0.6375 0.9696 0.8762 -1.8063 -0.1247 -0.9111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C48FA200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.7938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338788040323971368 10366900 7 18131911559279741736 10693767 8 17916589714148083270 10835480 77 18409160000709524549 10906281 52 18041862665330466000 11315181 36 18272655657510941545 11719270 70 18412537692251502954 12107183 9 17550677612462748561 12236239 1 17530681009131320568 12516196 113 18131349734697695297 12596602 18 16702019837531589267 12730499 353 18411142445964859218 12788726 201 17274826788152229481 13402501 40 18335985345416571786 13533116 47 18129658596009888755 13836976 161 18335988648995300982 14251764 18 18201725059608996185 14528608 73 18412545435660422972 14617045 38 18412269453947033131 15183329 4 18410569549210266513 15196674 1 18409729560226593954 15375358 24 18333734627966410651 15537594 2 17917990590102110191 15961568 22 17458631163663425204 17834072 33 18342454863270734421 17844677 252 18410581694771436329 18222031 100 14979664486467405369 18681886 176 18337670927624686816 19489759 90 17530962497193419073 200 152 18131069337673191401 20645477 56 18113898230802853829 20645477 70 18201722808339459334 21033650 10 16299800711368680316 21267235 1 18412271648321542760 21521721 280 18129949000308192704 21709351 56 18334571390706463908 23402539 116 17894627071596814804 23557571 272 17676486112103415637 23559900 14 18410568504984749921 239999 70 18273220772834618982 2871803 45 18412266104046303760 29717793 49 17632581513642896940 300161 21 18260543407728772293 3004659 81 18187644665894625418 335352 9 18411985785212342196 33824 294 18411419497257253546 34934 24 18410569582963200387 3545911 37 18408887334625867497 4073 2 17968101953223765866 4214541 1 18408040710899463201 474229 33 18411140277228005138 5104073 3 18408887295717818785 5283173 99 18188484679856947349 542803 24 16008749112770642052 5486654 2 18340774848759500604 59755656 215 18409735036980231894 9709674 26 18335426750913819267 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.91 14.47 2.4 0.7 5.69 1.43 -0.01 -2 -1.53 -1.21 -0.17 0.22 -0.03 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 12 15 13 7 3 6 11 16 2 14 4 5 8 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 10 -0.14 11 0.02 12 0.1 13 0.54 14 0.54 15 0.09 16 -0.15 17 -0.14 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 0.14 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.49 5 -0.56 7 0.18 8 0.18 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 9 10 11 12 rings 5 6 7 8 9 10 rings 6 15 16 17 18 19 20 rings 21 0 0 0 0 0 0 0 1 3