7099 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 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 14 26 27 6 8 9 7 8 10 11 12 17 15 18 16 19 13 20 14 21 15 16 22 23 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 21 22 23 24 25 26 27 0 -4.8028 4.8029 -1.2147 1.2147 -1.1672 1.1671 0 -2.45 2.45 -2.3732 2.3731 -3.6026 3.6025 -3.6415 3.6416 0 -2.4898 2.4899 -2.3552 2.355 -4.5884 4.5885 -4.774 -5.6934 4.7743 5.6933 1.1785 1.279 1.2788 -0.8984 -0.8985 0.5058 0.5059 -1.5916 -1.5694 -1.5694 1.2017 1.2018 0.5381 0.5382 -0.8503 -0.8502 -2.6809 -2.6565 -2.6564 2.2912 2.2912 -1.3832 -1.383 2.2898 0.7998 2.2897 0.7993 -0.0001 0.0003 0.0003 -0.0001 -0.0001 -0.0002 -0.0001 -0.0001 0.0001 0.0001 -0.0002 -0.0001 0 -0.0001 0.0001 0.0001 -0.0001 0.0001 0.0003 -0.0002 0 0.0003 0.0003 -0.0004 -0.0002 -0.0008 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BBB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.0592 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18333726910479826933 10608611 8 18410571786128435936 10616163 171 18339926038035425862 10967382 1 18338797818861456838 11132069 177 18410289215940118785 11471102 20 18411979139747928574 11543360 7 15769765896728700877 13214271 11 18410572928858742727 13221675 6 18410573989446600322 13380535 76 18410575088958461959 13675066 3 18113344093821299203 14144814 61 18410575076115446410 14325111 11 18410855464428410336 14897335 6 18411417310570059310 15196674 1 18410575088958260583 15219456 202 18411703179319555703 15375358 24 18411136935110387554 15442244 35 18195246607489634642 15536298 74 18342176652891324230 15775835 57 18410577287981340739 16945 1 18411418371432165187 18186145 218 18040150695429106782 200 152 17989200460901531471 20510252 161 18272092681892964721 20645477 70 18271243820156400263 21267235 1 18410865360028253283 21501502 16 18410852165893812838 23402539 116 18272081716783292708 23402655 69 18343580733123440021 23463225 33 18408322176921995614 23559900 14 18341892962001723578 2748010 2 18410578387503739047 296302 2 18410857672041600495 3312278 4 18413110584468138915 335352 9 18266458706939577598 34934 24 18410568491888344514 3545911 37 18410858758663097116 474 4 17386856182683696300 4990 188 18060149734476132492 5104073 3 18409448085250027162 53812653 166 18342172293346505696 69090 78 18341608205342860359 7364860 26 18269274569525550918 77779 3 18410857663446534054 9709674 26 18411425033032566558 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 314.33 8.22 1.78 0.6 0 0.24 0 -2.37 0 0 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 711.838 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 26 0.4 27 0.4 3 -0.9 6 0.31 7 0.31 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 1 4 5 6 7 8 rings 6 4 6 9 11 13 15 rings 6 5 7 10 12 14 16 rings 16 0 0 0 0 0 0 0 1 10