2215 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 8 8 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 18 19 20 17 36 19 37 4 8 13 5 6 21 7 10 11 22 23 9 14 9 24 25 26 27 12 15 12 16 17 28 29 30 18 31 18 32 20 33 19 34 20 35 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 4 3 5 6 21 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 2.7577 4.8775 -2.7273 -1.3734 -1.2651 -0.2864 -2.4275 -3.7463 -3.7897 0.0161 1.0853 1.2237 -2.8675 -2.322 0.082 2.2103 2.516 -1.0729 3.6307 3.4788 -1.1556 -0.4938 -0.2639 -3.5455 -4.7419 -4.4451 -4.2219 -2.6229 -2.2369 -3.8939 -3.2142 1.0136 2.1005 -0.996 4.3417 3.525 4.9007 1.8894 0.2388 -1.6808 -1.1474 0.3657 -1.8502 1.1612 -0.8884 0.5305 0.9627 -1.2769 0.1056 -3.0897 2.5454 2.3583 -2.1154 0.5972 3.1405 -0.2463 -1.6 -1.3144 -1.7425 -2.9213 -0.8687 -1.3297 1.1393 0.5157 -3.258 -3.737 -3.4354 3.1649 2.8863 -3.1756 4.2147 -2.2598 1.9193 1.1887 0.5404 0.4113 -0.0769 0.2252 0.0078 -0.6196 -0.012 0.6298 0.0704 -0.1086 -0.3415 -0.0914 0.3059 -0.1774 -0.2709 -0.3752 0.1659 -0.3029 0.1479 -0.1282 1.2915 -1.6926 -0.3913 1.7097 0.4953 0.7049 -0.9384 1.3608 -0.3102 0.1348 -0.2166 -0.4397 -0.5885 -0.4449 -0.1471 1.1358 0.2084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008A700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.1371 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18267562647739088882 10411042 1 18193839468708424407 10608611 8 18340484444171384516 10616163 171 18411140242467242702 10906281 52 18340503183567533741 10967382 1 17978512266880797159 11132069 177 18412262830716760931 11578080 2 16986846130062855763 11680986 33 18267578194903410569 12011746 2 18412261696903534261 12173636 292 18048878494229238405 12403259 226 18340484457019363112 12553582 1 18265347268472580335 12633257 1 17980200785970550928 12730499 353 17180526980434813573 13132413 78 18197500833801463253 13140716 1 18339927141989376289 138480 1 15815936172875830605 14081887 123 18340195332600286776 14223421 5 18412262822343084514 14787075 74 17897168137716348530 14790565 3 17544485605120362061 15196674 1 18339643321870565164 15219456 202 18341894026615289510 15442244 35 18120933910919187386 16945 1 18338516309524975421 17357779 13 18337653300835765717 17804303 29 18339931394101730406 1813 80 17458069278307199093 19591789 44 17833555591669583891 20510252 161 18269836406839492417 21029758 11 18413101754500895765 21267235 1 18410585001795774123 21501502 16 18338798884266540868 221490 88 18268154167292651366 23184049 29 18337108969196560102 2334 1 18339364179113986759 23388829 49 18053379087468730463 23402539 116 18340759378229369319 23463225 33 18409451409644273724 23557571 272 18270973357907950422 23559900 14 18053378795896803030 238 59 16529444555274873677 2748010 2 18412544314362573023 335352 9 17978792303011848062 34934 24 18409161104447242299 350125 39 18339924926509236736 5104073 3 18267864991339002264 54173680 148 18409450271525588383 69090 78 18341046307640472295 7097593 13 17754157696965720122 7364860 26 17906455776839641209 81228 2 18260841362342140489 84936 31 16055768533536889054 8809292 202 18265619788109909482 9709674 26 18269556052838741950 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 6.85 3.38 0.7 3.62 0.4 -0.01 -1.39 1.07 -2.04 -0.21 0 -0.04 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 883.366 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.53 11 -0.14 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 -0.15 3 -0.81 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 0.41 5 -0.14 6 0.14 7 -0.14 8 0.27 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 donor 1 3 cation 6 11 12 16 17 19 20 rings 6 3 4 5 7 8 9 rings 6 4 5 6 10 11 12 rings 6 5 7 10 14 15 18 rings 20 1 0 1 0 0 0 0 1 18