95681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 12 12 12 14 15 13 13 13 10 12 9 14 18 11 14 10 15 11 15 10 11 13 16 17 19 20 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 3.4307 4.4415 3.4388 0.9763 -1.7236 -3.6952 -0.3827 -2.8195 -1.4383 -0.2732 -2.6784 2.0819 3.3604 -3.0876 -1.6313 2.0567 2.0499 -1.0536 -3.5701 -1.6827 0.9634 -0.6488 0.9414 0.2572 1.7702 0.7305 -1.6543 -1.5374 0.4345 -0.3068 -0.19 -0.6376 0.1593 1.8977 -2.1791 -1.2639 -1.2782 2.5279 2.8647 -3.2626 -1.0791 -0.0125 1.1018 -0.007 -0.0029 0.0032 -0.0018 0.0041 -0.002 -0.0037 0.0018 -0.0085 0.0045 0.0002 0.0019 -0.9081 0.8806 -0.0053 0.0001 0.0035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000175C100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.8282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18343578573045105424 11132069 177 18408880737308232980 12173636 292 18411694370573604077 12500047 106 18412540994627263550 12932764 1 17775283915128810174 13024252 1 12901542443116201103 13380535 76 18340486673206969079 14144814 61 18408601465834134266 14325111 11 18410573959392203366 14897335 6 18337668616372871895 15219456 202 18130516236011435550 15669948 3 18410570729603527902 15775835 57 18261957353537677273 1741750 31 18270401581696599865 18186145 218 17846504720572206160 20279233 1 17561366184187403166 20510252 161 18343023311114701779 20645477 56 18412265025450525233 20645477 70 16773804654223107318 20871998 184 18272093850483038071 21524375 3 18339358544296248863 2306618 200 18202291298800478379 23402539 116 18342449375057164343 23557571 272 18200889468440122582 23559900 14 18272649031225196944 2748010 2 18193851349056970079 3071541 12 17620477909366338895 43471831 8 18333726892984057443 474 4 16807303638164167604 5104073 3 18410292527803042522 573450 72 18262223474555139138 6333449 129 18413106165041775655 69090 78 18272083885884403271 7364860 26 18125158230171755798 77492 1 17676203602208105230 9709674 26 18342181067981087438 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 261.08 7.2 1.92 0.68 6.46 0.36 0 -1.85 -0.01 -1.68 0 0.38 -0.12 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 567.434 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 144.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 10 15 3 11 2 14 5 6 13 4 7 8 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.34 10 0.39 11 0.48 12 0.28 13 1.02 14 0.04 15 0.47 18 0.27 19 0.15 2 -0.34 20 0.15 3 -0.34 4 -0.36 5 0.03 6 -0.57 7 -0.62 8 -0.57 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 5 donor 3 5 6 14 cation 3 7 8 15 cation 5 5 6 9 11 14 rings 6 7 8 9 10 11 15 rings 15 0 0 0 0 0 0 0 1 4