7406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 2 3 4 10 5 6 11 12 13 14 15 16 7 17 8 18 9 19 9 20 21 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 1.7555 0.2786 2.4125 2.448 -0.5683 -0.2558 -1.9496 -1.6371 -2.484 1.9503 2.2688 3.4887 1.9798 1.9585 3.4889 2.477 -0.1655 0.3688 -2.6091 -2.0534 -3.5594 0.3067 0.1405 0.7456 -0.9626 1.2207 -1.095 1.0652 -1.2505 -0.1705 1.0923 -0.0061 0.898 1.6865 -1.3378 -0.7364 -1.7678 2.1896 -1.954 1.9063 -2.2111 -0.2912 0.2489 0.124 -1.0734 0.7802 0.3726 -0.2412 0.2559 -0.3578 -0.1093 0.992 -1.8577 -0.9399 -1.4307 1.6858 1.0398 0.0384 0.6556 -0.4634 0.4485 -0.6469 -0.2015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CEE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.8342 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17917136299399691627 12897270 3 18339930427686687532 12932764 1 18410577305224714936 15310529 11 17749110006269267573 16714656 1 18343589563760758317 16945 1 18202283602176761841 18185500 45 18336260240598219898 20645464 45 17203317919004201658 20653085 51 17023452058869585181 21040471 1 18200033919644926961 23552423 10 18334011666373909530 2748010 2 17838607109091498215 29004967 10 16153426147035385672 369184 2 18060125540255525275 5084963 1 18187920642875282248 8030462 33 18336263530569594462 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.22 3.73 1.4 0.87 0.76 0.08 0.08 0.06 0.15 -0.25 -0.02 0.44 -0.03 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 374.63 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 12 1 0.14 17 0.15 18 0.15 19 0.15 2 -0.14 20 0.15 21 0.15 5 -0.15 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 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 3 1 3 4 hydrophobe 6 2 5 6 7 8 9 rings 9 0 0 0 0 0 0 0 1 1