5280953 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 16 12 16 6 7 17 8 14 5 7 9 6 11 8 10 15 13 18 12 19 14 20 13 21 22 23 24 25 26 27 28 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 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 -4.3272 0.4095 3.8504 -0.2638 1.1668 1.5546 -0.7067 2.8897 -1.2248 -2.0634 2.1666 -2.9959 -2.5852 3.4785 3.3363 -4.6854 0.3882 -0.92 -2.3197 1.9366 -3.3234 4.3017 4.4288 2.9612 2.9636 -4.344 -5.7794 -4.3446 0.1149 1.3213 -0.0073 -0.8053 -0.7768 0.5626 0.5181 0.9453 -1.8383 0.862 -1.7618 -0.1789 -1.5097 -1.3073 2.3663 1.4949 2.3317 -2.881 1.9141 -2.8211 -2.308 -2.0155 2.4366 2.8818 2.881 2 1.5443 2.0007 0.0006 -0.0008 0.0011 -0.0007 -0.0004 -0.0008 -0.0005 -0.0002 -0.001 0 0.0005 0.0002 -0.0004 0.0013 -0.0002 0.0013 -0.0008 -0.0013 0.0003 0.0009 -0.0005 0.0023 -0.0018 -0.8898 0.8908 0.9112 0.0016 -0.9086 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005094B900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.735 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17257934793731988903 10608611 8 18409727391284180572 10967382 1 18410575067678440518 11132069 177 18411694413444038672 11471102 20 18411134714807286078 12251169 10 18410570665558605730 13140716 1 18408599279706648658 13380535 76 18412263938908461727 13675066 3 18113624490840365849 14144814 61 18411138038916872347 14325111 11 18410574023816725793 14415576 193 18409732897717045396 14897335 6 18411979195397887007 15196674 1 18410855485982569479 15219456 202 18409451426745151562 15442244 35 18267868289647076954 15536298 74 18341895207900100910 16945 1 18338797806266874182 18186145 218 17822005410813780750 19591789 44 15532791029238464510 200 152 17917706894590182383 20645477 70 18343021073088827743 21267235 1 18411146830720539655 21452121 103 18342728650926210456 21501502 16 18339637948887849750 221490 88 18336836380802824466 2334 1 18338799051860092074 23402539 116 18201709622889866429 23402655 69 18342455928475501405 23463225 33 18410011035541064142 23559900 14 18342736295925766386 2748010 2 18337957899726740262 335352 9 18338516335537651990 34934 24 18412256255385639690 474 4 17749956694789914380 495365 180 17631998819524024632 5104073 3 18408885165429877227 69090 78 18412821378750969799 7364860 26 18342176670303152574 77779 3 18410294726705016787 8809292 202 18333455356345112458 9709674 26 18411986879095055279 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 7.74 2.12 0.6 3.8 0.2 0 2.41 0 -0.84 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 700.964 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 0.16 15 0.14 16 0.28 17 0.27 18 0.15 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 3 -0.62 6 -0.15 7 -0.15 8 0.17 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 5 2 4 5 6 7 rings 6 3 5 6 8 11 14 rings 6 4 7 9 10 12 13 rings 16 0 0 0 0 0 0 0 1 2