7219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 2 3 6 4 10 11 5 7 5 12 13 8 14 9 15 9 16 17 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 0.2327 1.637 0.2498 2.4192 1.6292 -0.9575 -0.9264 -2.1497 -2.1344 1.8471 1.8474 3.4995 1.9402 -0.9706 -0.9208 -3.1012 -3.0744 0.7102 1.229 -0.6917 -0.0627 -1.1479 1.4149 -1.4208 0.6872 -0.7183 1.8132 1.8125 -0.1004 -2.1791 2.4991 -2.5055 1.2122 -1.2638 0.0001 0.0001 0.0002 -0.0005 0.0001 0.0001 0.0001 -0.0001 -0.0002 -0.9002 0.9009 -0.0009 0 0.0001 0.0001 -0.0002 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C3300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.9257 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.236 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 12217886393283762972 12897270 3 18410575123370571252 16945 1 18410575076115355334 18185500 45 18266739271393621239 193761 8 15456494508321160740 21040471 1 18338517434875076096 23402655 69 18195790896517355437 23552423 10 18261114092717885646 241688 4 18408602586725809041 2748010 2 18266739271398779125 29004967 10 18261960746561841162 369184 2 18410569582815267083 5084963 1 18272368646342036891 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.22 3.09 1.6 0.62 0.17 0.03 0 -0.02 0 -0.12 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 406.076 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 95.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.14 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 0.28 3 0.03 4 -0.29 5 -0.18 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 1 2 3 4 5 rings 6 1 3 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1