22069 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 53 53 53 8 8 8 8 7 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 2 3 4 4 5 5 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 16 18 18 19 19 20 20 21 22 15 21 22 14 18 17 34 17 23 35 10 30 31 10 11 24 25 17 26 12 13 15 27 16 28 15 16 29 19 20 22 32 21 33 23 23 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 2 10 8 9 17 26 3 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 -0.5796 6.3449 2.5224 1.4033 -3.5724 -5.7651 5.1677 -5.3773 -3.8878 -4.2324 -2.475 -2.2285 -1.4545 0.115 -0.9242 -0.1502 -4.6272 2.3479 2.0523 3.5647 4.5162 3.0039 4.2358 -4.5934 -4.0001 -3.3999 -3.0477 -1.6511 0.644 -5.143 -6.1574 1.1007 3.7614 -3.8373 5.9555 -2.0618 -0.6742 3.4251 -1.8141 1.6787 1.1696 2.1462 1.1662 -0.6423 0.8499 -0.9575 -1.2839 -0.914 -1.536 -1.5753 -1.2055 1.2275 -0.8212 0.4744 -1.1474 -0.1459 1.4759 1.1657 -1.2553 -0.974 1.489 -1.3135 -0.6576 -1.1808 0.9721 0.5492 0.7164 -2.176 1.9324 1.7482 -3.0372 1.3716 -1.0454 -0.4543 -1.1479 -0.869 0.3095 1.8478 1.1227 0.9968 0.6881 -0.635 1.6235 -0.1048 -1.0344 1.2241 -0.4206 -0.2633 -0.6491 0.3098 0.5029 -0.456 0.12 0.5451 2.1646 1.313 -1.3491 2.6605 1.9658 2.821 1.6222 -1.1142 0.6009 -2.0577 0.7184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000563500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.7286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 17489590077752729119 11089746 13 18040709251942090571 11370993 144 17603584175150924298 11640471 11 18058179499675455462 12403259 118 18341335577745760459 12596602 18 14707223127070673205 12633257 1 17095803347071448672 12670546 177 13758353366759655842 12788726 201 17556291001559732662 13103583 49 13334745596364571709 13149001 5 16199571623746274211 13402501 40 18114175298837553805 13544653 18 8718824276073561291 13583140 156 18113622261863479651 14178342 30 16660661677788867843 14251758 9 18411700959512482130 14251764 30 13912320153799142216 14251764 38 18335426750903549005 14466204 15 18114456756681335160 15163728 17 17774183248228528949 15188451 53 15792307002654594651 15209294 21 17385725773061114731 15238133 3 18040442083754475412 15295992 7 17967539007733811344 1813 80 13840272484908882775 200 152 8935002572550975662 20511986 3 18058714914915283018 20715895 44 18269559351542534353 21033648 29 17095802114827337317 21033650 10 15625405470299289664 21054139 6 9655578505121022824 21315763 76 18410852144899238809 21475661 188 18113616781279500909 21864079 5 18193565690587005908 23227448 37 18335423508334388247 235170 7 13398636008882438577 23557571 272 15409224030164647254 23559900 14 18200044936490080310 2838139 119 18410284788303999693 312425 83 13110147243160702960 33382 64 15068890920856668658 351380 180 18260266339393808069 351380 3 11819278866533835656 392239 28 17822585949396868345 465052 167 11963403950525545569 474 4 18408609183668955643 5104073 3 18261669393851492282 57724786 102 17968659445133635788 6086070 43 17678150820126477671 7970288 3 12324239494427893328 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.68 12.89 2.94 2.05 0.63 2.05 -1.04 5.96 5.71 1.13 -1.73 -1.22 -0.96 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 960.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 49 43 69 61 21 73 65 12 5 87 63 16 76 89 70 79 26 35 29 22 34 67 86 40 38 53 72 45 42 50 82 75 6 11 48 31 83 85 71 27 74 62 33 78 20 23 39 10 60 28 47 19 25 24 14 32 41 2 51 13 77 36 58 56 64 59 37 66 57 3 8 81 9 4 30 84 55 17 46 80 7 44 15 52 54 88 18 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.33 11 -0.14 12 -0.15 13 -0.15 14 0.08 15 0.08 16 -0.15 17 0.66 18 0.08 19 -0.15 2 -0.08 20 -0.15 21 0.08 22 0.08 23 0.08 27 0.15 28 0.15 29 0.15 3 -0.08 30 0.36 31 0.36 32 0.15 33 0.15 34 0.5 35 0.45 4 -0.17 5 -0.65 6 -0.57 7 -0.53 8 -0.99 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 3 5 6 17 anion 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 23 1 0 1 0 0 0 0 1 2