10105 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 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 4 7 4 8 13 33 5 6 9 10 14 11 12 15 8 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 13 16 3 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 29 30 31 32 33 0.6284 -0.4056 3.4346 -0.6287 -1.2954 -1.4982 1.6149 0.9517 -0.4118 -1.6094 -0.8166 -2.8734 2.9094 -2.2244 -1.6242 1.7984 1.0036 1.3728 0.4807 -0.9667 -0.1151 -0.729 -1.9629 -2.4066 -0.7851 -1.3868 0.1953 -2.8043 -3.441 -3.4777 2.7535 3.6521 2.7605 -0.1414 0.4479 -0.4098 -0.0235 -1.3915 0.9789 -0.0211 0.8927 -2.3854 -1.912 2.3454 1.0973 0.5226 -1.3378 0.6743 -1.0121 1.9481 0.7853 -2.6598 -3.3168 -2.0189 -1.9052 -2.9484 -1.3439 2.8359 3.0112 2.291 1.3166 1.9143 0.1956 1.4684 0.6773 -0.547 0.5996 -1.4262 1.0691 -0.087 -0.1569 0.6614 -0.4291 -1.4309 -0.9099 1.2454 0.7231 0.0053 0.1361 -0.7365 1.707 -0.8536 -1.153 -2.4347 -0.3389 -1.0767 -1.8972 1.8965 1.1916 1.7327 -0.2546 1.3821 1.1354 -1.0653 0.466 0.1372 0.665 -0.652 1.7566 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000277900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.5505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.564 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10702982 57 17967808336680223707 12138202 97 18272933829652124117 12423570 1 11076544099095236361 13024252 1 13695862584829848156 13898156 1 18044399307185064940 15076042 46 18410302397400524010 15490181 8 18121805862173088317 15852999 172 18337397019926385043 16945 1 18041008318856789509 20871998 184 18341904038047185783 21040471 1 18195268653445891277 23211744 41 17630331839452953117 23402539 116 18059841857919059501 23419403 2 17473778138303759461 23598294 1 18268163113371587712 25610 171 18130801074063427560 2748010 2 18199494123955417047 305870 269 17908989811628232544 369184 2 18343012315945650152 5084963 1 17630336237499418668 53812654 72 17313667169225824179 7364860 26 17408245763841168297 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 249.93 3.62 2.27 1.26 2.6 0.47 0.15 -0.46 -1.12 -1.44 -0.16 0.2 0.13 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 494.692 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 150.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.56 13 0.28 2 -0.56 3 -0.68 33 0.4 4 0.56 7 0.28 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 3 5 9 10 hydrophobe 3 6 11 12 hydrophobe 5 1 2 4 7 8 rings 13 1 0 1 0 0 0 0 1 1