71228 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 8 8 7 7 7 7 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 3 3 4 4 4 5 5 5 6 7 7 9 10 10 10 10 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 11 12 7 11 13 8 12 15 6 9 23 8 8 9 14 11 12 21 22 16 17 24 25 26 27 28 29 18 30 19 31 20 32 20 33 34 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 -0.239 3.4763 -0.3083 2.8553 0.9872 2.1335 0.4456 1.8512 -0.0484 1.6655 0.2862 2.7344 -1.7237 -1.3813 4.0831 -2.2248 -2.5826 -3.5961 -3.9537 -4.4603 1.7103 1.8791 0.9813 -1.2424 -1.9221 -1.9951 4.7445 4.619 3.8228 -1.586 -2.2381 -3.9875 -4.6285 -5.5273 2.7844 2.2188 0.4501 -0.0206 -2.869 -2.2805 -0.7425 -0.9649 -2.0066 1.6889 1.7032 1.3345 0.3642 -2.5097 -0.4783 -0.6622 1.3088 -0.7447 1.2264 0.1996 1.0273 2.6939 -3.8757 -3.3226 -2.9776 -1.7868 0.3559 -1.1511 -1.0059 -1.3279 2.0929 -1.5241 1.9554 0.1384 -0.0976 0.4623 -0.2031 0.3338 -0.3384 0.0007 -0.2219 0.0201 -0.4877 -0.9682 -0.3756 0.0275 0.047 -0.8743 0.988 0.8426 -0.5078 1.0856 -0.2649 0.5318 -1.8408 -1.3541 -0.4462 -1.6021 -0.0471 -1.4169 1.2372 0.3111 1.911 1.4175 -1.1748 1.7329 -0.7042 0.7252 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001163C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 87.8192 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18196654218612518824 10608611 8 18263082128648586309 10967382 1 18410856538196627725 10980938 120 18408892862032376221 11132069 177 18343012307276678754 11578080 2 16911673456512454769 11680986 33 18336551490952287719 12011746 2 18337956667050008038 12382932 28 18411982481026743568 12592029 89 18338244846570855595 12633257 1 18114475504324248475 13140716 1 18338509846089941962 13583140 156 17241586403775848858 14026960 21 18408608080041559009 14178342 30 17762604488976946760 14223421 5 18264489490220047709 14790565 3 17974300008071703876 15196674 1 18409167744192122025 15219456 202 18334298639319929857 15309172 13 18341618139544005273 15375358 24 18335136441442133409 16945 1 18340763750347872854 19591789 44 18411143571014435542 20261772 1 18339365278551768050 204376 136 18342739662520477184 20645477 70 18337104571650936373 22182313 1 18123460580286986350 23184049 59 18410572872770752232 2334 1 18194679495860414678 23463225 33 18333452066368300580 23558518 356 17400926791518405236 23559900 14 18119243969825838074 2748010 2 17835511631724855174 350125 39 17907864251250562161 44154327 71 18409453617521396412 484985 159 14788509738423816554 495365 180 18198886059908332241 5104073 3 18334581248131396169 58807428 26 18338781399845374842 6438718 38 17700980108681652390 7064713 232 18273491286358217691 7364860 26 18340774736478544639 7832392 63 18340487897425258894 81228 2 17401219875970681753 84936 31 17488464070329441870 9709674 26 18335145250404447731 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 379.93 6.79 2.94 0.91 2.07 0.6 0.06 -1.56 2.16 -1.13 -0.67 0.12 0.11 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 835.308 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.4 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 26 1 -0.57 10 0.12 11 0.57 12 0.57 13 0.12 14 0.18 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 23 0.27 3 -0.24 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.42 5 0.3 6 -0.71 7 0.06 8 0.35 9 -0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 anion 1 2 acceptor 1 5 donor 5 5 6 7 8 9 rings 6 13 16 17 18 19 20 rings 7 3 4 7 8 10 11 12 rings 20 0 0 0 0 0 0 0 1 2