7436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 11 11 13 13 13 7 10 23 12 24 6 13 19 7 8 9 7 14 15 10 16 11 17 12 12 18 20 21 22 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 21 22 23 24 -1.7652 3.2601 3.8893 -3.8957 -0.0793 -2.587 -1.4709 0.9392 0.2367 2.2739 1.5712 2.5897 -4.9619 -2.4818 -2.4771 0.7128 -0.5213 1.8039 -3.9855 -4.9162 -4.9209 -5.9314 4.1187 3.9156 -1.7678 -1.6186 1.0883 -0.1424 -0.1317 0.5021 -0.5544 -1.0847 1.227 -0.679 1.6327 0.6797 0.8488 1.1103 1.1228 -2.1483 2.0037 2.6943 -0.721 1.4728 1.4918 0.341 -1.1609 2.0606 -0.0007 0.0003 0.0006 0.0051 -0.0012 0.0012 -0.0004 -0.001 -0.0006 -0.0002 0.0003 0.0004 -0.0036 -0.904 0.8972 -0.0012 -0.001 0.0007 0.8401 -0.902 0.8818 -0.0055 0.001 0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001D0C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.3724 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.45 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18410570656683769762 10219947 1 18342460318000584543 10608611 8 18337669823385386497 10980938 120 18408885126701278659 11062470 55 17989205958122170521 11471102 20 18410570669642531005 12346645 6 18343303660799372702 13380535 76 18411701014914618279 13571099 22 18343024380271362226 13922767 16 18412542089907208121 14144814 61 18412547600213033961 14325111 11 18410574002853546753 14897335 6 18412823620575951799 15442244 35 18268431243647669161 15775835 57 18410858797381112901 16945 1 18338797943837560036 17844478 74 17821447937370923501 18186145 218 18040992925857608879 20606313 2 18411699880768789661 20645477 70 18340768152489274607 20871998 22 18127131862433988462 212847 35 18272651216999963185 21501502 16 18338230595579366311 23402539 116 18131061637319127629 23402655 69 18343578530396197381 2748010 2 18410860996673666638 4047638 21 18410859854122370193 5104073 3 18410575098007086587 522135 26 18408887308644872327 528886 8 18411695525882772816 53812653 166 18270395109244311744 69090 78 18412539925391494455 7364860 26 18343302544398214254 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 7.38 1.64 0.59 6.7 0.15 0 -1.31 0 -0.8 0 0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.27 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 8 14 18 3 5 24 16 19 10 21 17 7 11 6 2 20 23 15 12 9 13 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.57 10 0.08 11 -0.15 12 0.08 13 0.27 16 0.15 17 0.15 18 0.15 19 0.36 2 -0.53 23 0.45 24 0.45 3 -0.53 4 -0.9 5 0.09 6 0.33 7 0.42 8 -0.15 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 6 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 5 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 47