16293812 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 8 8 8 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 1 1 1 1 1 1 4 -1 7 1 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 19 20 21 22 22 22 23 24 24 24 8 11 16 19 6 23 7 7 20 21 9 13 25 10 26 27 11 12 14 16 28 29 30 31 15 32 16 17 18 33 20 34 22 35 36 21 23 37 38 39 24 40 41 42 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 8 1 9 13 25 3 1 17 15 33 18 34 20 2 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 -3.3806 -1.6553 4.6446 4.6742 2.4846 3.2685 3.6294 -4.8032 -5.129 -3.7825 -2.8379 -3.4013 -5.5741 -1.4857 -1.0877 -2.0394 0.3337 1.3314 -1.9941 2.7517 3.7434 -0.9415 4.9149 6.336 -5.0199 -5.8764 -5.4612 -4.1474 -5.3107 -6.6539 -5.3187 -0.7864 0.5888 1.0388 -2.0463 -2.9717 -1.1771 -0.8677 0.0443 6.6129 6.9794 6.5533 -2.3477 2.841 1.3504 -2.7733 -2.5884 1.5422 -2.0693 -2.1345 -0.6616 -0.0795 -1.0941 1.2466 -3.0913 -0.8328 0.5012 1.5345 0.7995 0.0693 3.6945 0.3182 -0.6758 4.7751 0.0256 -0.3499 -2.3675 -0.2691 -0.5056 2.0342 -4.128 -2.9668 -2.9351 -1.6622 1.6791 -0.7761 3.1325 4.1487 5.4572 5.3518 4.3332 -0.8487 0.5293 -1.0244 -0.0301 -0.4393 -0.1668 0.2421 0.2982 -0.1393 0.2077 -0.2284 0.0648 -0.1297 -0.1487 -0.2213 0.6664 -0.2559 -0.3596 -0.3439 -0.4807 0.0725 0.6503 -0.0001 0.0651 0.7761 -0.0443 -0.0549 -1.28 -0.6302 1.0964 -0.1999 0.431 0.5424 1.7201 -0.2802 -1.0677 0.6882 1.5912 0.4557 1.5977 -0.1518 0.955 0.879 -0.1641 -0.8888 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F89FB400000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.0825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.857 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18339361997956181693 10595046 47 18335141990750889548 10616163 171 18411699859520897622 11036077 51 17908421355869889033 11045515 52 18187362147262675685 11552529 35 18338230453829686332 12107183 9 17617093608286099034 12166972 35 17749390428900097492 12293681 160 17981300324250151037 12516196 113 18340205310157662947 12553582 1 18268696376374272703 12788726 201 18334569123179847203 13167823 11 18410008819237966030 13540713 4 17901651985691042573 13631057 29 18410573994184529920 138480 1 15313227331827401425 13955234 65 17693098874565274481 14178342 30 18193258716637132010 14341114 176 18337957783699170380 15042514 8 18410578341018779841 15196674 1 18408602535228776046 15352361 1 18336827584572444279 17492 89 18338233769850699014 17844677 252 18411706452796863284 17857418 61 18408599258131649990 1813 80 17313105267376260079 20286276 3 18196378018076953334 21267235 1 18336271231324922719 21304253 13 18272093825193451201 21673915 165 18408039611129522054 22950370 63 18410859905910001635 2297311 6 18341622528805695604 23402539 116 18343860039774630181 23558518 356 18262811639702385593 23559900 14 18410001139614946597 23845131 108 17619925954894056849 239999 70 18272094920367562982 3004659 81 18040428940537422942 314194 84 18193841681138483567 335352 9 18409727388170537397 3421961 26 18123189275866704929 4073 2 18040721406399144226 4214541 1 18337389327645323748 4409770 3 18262794065704227565 463206 1 18192433197673787647 5104073 3 18269548360968747874 5309563 4 18341049730586949901 7970288 3 18194117641335683215 79837 15 17838058100549711785 9709674 26 18333455343697593786 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.6 13.16 4.42 0.7 8.99 4.29 0.03 -10.39 0.69 -3.5 1.32 -0.23 0.14 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 979.198 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 26 23 24 14 13 19 11 17 21 6 18 20 12 1 28 10 2 8 4 22 16 3 15 27 7 25 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.36 10 -0.14 11 0.08 12 -0.15 14 -0.15 15 0.03 16 0.08 17 -0.18 18 -0.1 19 0.28 2 -0.36 20 0.24 21 0.08 23 -0.04 24 0.18 28 0.15 3 -0.02 32 0.15 33 0.15 34 0.15 4 -0.52 5 -0.52 6 -0.41 7 0.96 8 0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 5 1 8 9 10 11 rings 5 3 6 20 21 23 rings 6 10 11 12 14 15 16 rings 24 1 0 1 1 1 0 0 1 1