168912 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 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 5 7 13 10 20 37 4 6 9 5 11 12 10 21 22 8 14 9 15 23 24 25 16 26 17 27 28 29 30 18 31 19 32 17 33 34 19 35 36 38 39 40 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.0773 -4.2634 -0.779 -0.8296 0.0123 -2.0935 2.0685 1.73 0.3499 -3.0044 -1.8225 -0.2023 1.3876 3.4415 2.7454 -2.0019 -1.1947 4.4388 4.0902 -5.1501 -2.5734 -1.9256 0.2688 -3.2134 -2.5148 -2.4798 0.4303 2.0194 0.471 1.9013 3.7608 2.494 -2.7726 -1.3242 5.4847 4.8601 -4.7206 -4.7027 -5.4031 -6.0818 0.8351 -2.032 -0.8961 0.5904 1.3866 -1.6305 -0.0181 -1.1435 -1.6196 -1.3111 1.2281 2.787 1.4819 0.2564 -1.9516 2.6101 3.3909 -0.5455 -1.6499 -1.7687 -1.4052 -2.7167 -2.7059 -0.2381 -1.6134 0.6648 3.4415 2.367 1.7845 0.7883 1.1241 -2.8358 3.0698 4.4686 -0.3017 -2.2812 -1.7454 -2.0965 -0.7059 -2.3273 -1.0093 -0.3194 0.566 0.5605 -0.2521 0.7015 -0.4674 0.3081 0.4664 -0.4705 1.3382 -0.2635 -2.2891 -0.6599 0.8562 1.3144 0.5065 -0.1024 0.6596 -1.4437 1.6608 0.7254 0.5058 -0.5403 -1.4053 1.9952 -0.8593 -2.1542 -2.8104 -2.9661 -1.2331 1.4394 1.9256 0.4805 -0.2632 1.0927 0.5458 -2.3877 -1.5168 -1.311 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000293D000000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.3965 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.462 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 18341614849636096771 11578080 2 18336808862510022397 12035759 4 18116138975080373947 12251169 10 17972047937911598144 12293681 160 17832732414048680332 12553582 1 18267605647991637779 12788726 201 18341338841910154239 13004483 165 18341878706266939274 13083527 12 17988355004641626513 13134695 92 18267855258869405423 13140716 1 18263666041999964608 13583140 156 16772084975077679282 14251757 17 17241585308812637151 14464042 87 18412829075585364051 15420108 30 17039778474843792593 16945 1 18048886199642770296 200 152 18408037429048752335 20261772 1 18193297207511644128 20600515 1 17631460123361992155 20626108 58 17272842358885760959 21029758 11 18337949099164716427 21250096 35 18339636841018636359 21501502 16 18263367997550888210 22112679 90 18198084580171180593 221357 26 18263346119335785479 23388829 49 18261688012096869672 23402539 116 18342735208856110743 23419403 2 18049404245507708636 23557571 272 18059862739891822831 25147074 1 18115594742979686722 266924 78 16663497373609842500 2748010 2 13658739185431103748 6438718 38 18130516223490062483 6992083 37 17970640588470878780 7164475 11 18339640031941921398 7471813 234 18270111435075358631 81228 2 18261114006771203658 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 401.63 7.26 3.41 1.41 0.84 2.21 0.53 -6.35 1.57 2.76 -0.41 0.35 0.43 -2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 864.903 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 218.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 2 7 15 6 5 9 11 14 1 13 3 10 12 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.27 11 -0.15 12 -0.15 13 0.37 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 0.27 23 0.15 26 0.15 27 0.15 3 -0.17 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.36 4 0.03 5 0.1 6 0.14 7 0.1 8 0.03 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 2 cation 1 2 donor 6 4 5 11 12 16 17 rings 6 7 8 14 15 18 19 rings 7 1 3 4 5 7 8 9 rings 20 0 0 0 0 0 0 0 1 1