52643217 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 16 8 8 7 7 6 6 6 6 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 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 18 19 19 20 20 21 13 15 6 12 8 12 14 15 22 7 8 9 10 11 16 23 17 24 17 25 26 27 14 18 19 16 22 28 20 29 21 30 21 31 32 1 1 1 1 1 1 1 2 3 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 9 7 23 16 15 22 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 28 29 30 31 32 -2.2081 1.3161 2.2507 -0.7441 -0.3882 1.9964 2.1624 2.53 1.6002 2.897 3.2594 1.4812 -2.8558 -1.925 -0.7847 0.2871 3.4424 -4.0981 -2.2516 -4.3964 -3.4866 -0.084 2.3427 3.0572 3.6781 0.4896 1.9844 4.0108 -4.8133 -1.5478 -5.3525 -3.7358 1.5517 -0.2468 -2.4506 0.1156 4.7393 -0.3754 0.6093 -1.6338 1.9383 0.288 -1.9768 -1.5653 0.045 -0.5843 1.2458 2.2597 -0.9977 -0.5381 -1.8417 -1.7829 -2.428 3.6287 2.7359 1.0271 -2.9693 -2.0051 -1.4743 -1.2304 -0.0403 -2.3545 -2.2517 -3.3958 0.7668 1.7267 1.448 -0.7972 0.2262 0.5552 -0.3969 0.396 -0.2315 -1.5409 -0.724 2.2872 0.2346 -0.5975 -0.1309 -0.0957 -1.7034 0.5319 -1.1502 -0.028 -0.8584 0.0819 -0.2296 -2.3229 -0.8455 2.4447 3.2566 -2.5998 1.1795 -1.7996 0.1894 -1.2847 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0323459100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.825 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17896294996424405908 11582403 64 13986076660731738678 12403259 327 15123516929834753399 12553582 1 18411135831583490903 12633257 1 14476965596799795567 12788726 201 18191311463979628857 13009979 54 17898840263079957626 13140716 1 18338224960613760153 13583140 156 14117796882534589245 14787075 74 18262806297449027836 15664445 248 18340486780449308484 16752209 62 17906725912923641301 17349148 13 17458909228704627266 17818456 19 17845671308639977873 20291156 8 18412267237595975127 20442098 301 18201717400954560527 20645477 70 18051684740504222943 21421861 104 18266737068550282353 21634736 98 18262533502468872798 21731516 1 18336257955580848290 2255824 54 17978508959851386173 22907989 373 18192154785034951725 23184049 29 18339069389844348292 23419403 2 14721466209239248112 23559900 14 17988365983184326471 23598288 3 17828211990806960392 238 59 17899704745132158953 314173 41 18339367473633451751 34934 24 18412263951735373973 352729 6 17545041507158791221 5845 1 13843696295487938621 7097593 13 18269840964190098833 7364860 26 18055074530046213141 90525 40 17615414662267374480 9981440 41 16687384487046504713 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 434.9 6.65 3.99 1.52 4.19 4.82 -0.51 -5.58 1.32 0.14 -0.21 -1.14 -0.96 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.798 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.2 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 20 6 9 15 21 17 19 11 14 7 13 8 2 12 16 18 5 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 -0.15 11 -0.15 12 0.56 13 0.04 14 0.23 15 0.33 16 0.11 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.49 23 0.15 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.56 6 0.08 7 0.03 8 0.08 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 13 14 15 rings 5 2 3 6 8 12 rings 6 13 14 18 19 20 21 rings 6 6 7 8 10 11 17 rings 22 0 0 0 1 1 0 0 1 1