53301243 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 17 8 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 13 13 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 22 12 26 12 14 7 14 15 7 8 10 12 9 30 11 31 32 11 16 13 18 17 14 20 19 33 34 21 35 22 36 23 37 24 38 39 25 40 22 41 25 42 27 43 44 45 28 46 47 29 48 49 53 54 55 50 51 52 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 10 8 12 2 1 7 5 6 9 30 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -5.6954 1.5915 0.2756 1.1095 0.6813 -0.6188 -0.1695 -1.8972 -1.4949 -0.885 -2.473 0.4438 -0.3832 0.5196 1.7005 -1.8068 -3.7706 -1.6172 3.0433 -0.6622 -3.1166 -4.0914 -1.8902 4.1053 -1.4215 2.6906 5.442 3.8805 6.5099 0.3745 -2.6161 -1.66 1.8133 1.3596 -1.0585 -4.5129 -1.9816 2.9317 3.3694 -0.2853 -3.3672 -2.4651 4.2361 3.7668 -1.6307 2.9438 2.4079 5.3207 5.7776 7.457 6.679 6.2196 4.6996 3.6079 4.2487 3.0137 -1.3944 -1.3331 -0.4313 0.5999 -0.6465 0.7174 -0.2696 1.4009 -1.684 0.8406 -1.1609 -1.5261 -0.4016 1.6271 2.463 1.3249 -2.8513 1.1953 -2.4835 2.9504 2.3863 -3.801 2.278 -3.6113 -1.889 1.8607 -2.0955 2.9208 1.294 -1.0833 0.1348 1.8179 2.5631 2.9174 0.8823 -3.0417 0.9801 0.2698 -2.3742 3.7815 -4.6888 2.477 3.2129 -4.3487 -1.1701 -2.8442 1.6859 0.9173 2.6021 3.0938 3.8704 -2.5819 -2.7102 -1.1421 -0.1505 -1.2436 -3.1412 2.8064 0.7754 -1.0062 -0.401 -1.8207 -0.1648 0.0757 -0.9944 -1.9416 1.3771 1.7277 0.9621 0.6691 -1.0121 -0.2143 0.3851 2.3666 0.6699 -0.1657 0.7709 0.5768 2.0643 -2.0152 -0.0357 -1.1024 0.1823 -1.1633 -1.9415 -2.8122 2.036 0.5051 1.3093 -1.6691 -1.2207 -0.6838 0.8733 3.3805 1.3252 0.5245 1.6475 0.1136 2.8335 -2.8022 -2.4716 -1.111 0.4104 -0.2643 1.2499 -0.2784 -1.6401 -0.2385 -0.7177 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D4FFB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.9875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18409444795431652124 11443803 9 17914584298568215937 11578080 2 18049760474590283060 12082328 90 18117557556573631708 12107698 1 17901381522557343680 12156800 1 17679333929118977051 12597179 24 18413111658257526456 12788726 201 18119229899708188051 13134695 92 12173327009905675227 13149001 5 18196115273241539622 14468879 13 18272086141079700676 14713325 29 18269276935893892272 14955137 171 17613146382495714482 15439362 3 18340489942120589172 16090146 7 16588862528722554258 16945 1 17911202278437278539 17980427 26 18192131716680734527 20691752 17 18263632970704013885 21033648 29 17822573794244048748 21756936 100 18335410309737039760 22149856 69 15623369103291731637 229495 10 17845383308743248758 23419403 2 17769698327182014795 27425 322 18335135371463092365 283562 15 17608080189786883970 3380486 145 17979648053977338007 4058900 60 18265331712339054401 469060 322 17625819744965957238 497634 4 17315625468940555188 59755656 520 18186511120956993744 633830 44 18268138769618637181 6669772 16 18337110068802990738 7288768 16 18408600361859247405 9981440 41 18272643589174604814 9999458 23 18118679911934040389 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.09 8.75 4.77 2.3 8.94 1.67 0.22 -12.78 0.8 -1.89 -1.7 0.36 2.03 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1239.449 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 319.9 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 7 8 22 14 12 23 15 20 16 21 10 25 6 4 17 3 13 11 2 5 24 18 19 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 0.3 16 -0.15 17 -0.15 18 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.18 23 -0.15 25 -0.15 26 0.28 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.15 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 rings 6 10 13 18 20 23 25 rings 6 5 6 7 10 13 14 rings 6 9 11 16 17 21 22 rings 29 2 2 0 0 0 0 0 1 1