27452 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 17 8 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 18 4 39 9 10 11 12 10 14 7 8 9 25 8 26 27 28 29 30 31 11 32 33 13 15 14 16 17 19 20 18 34 21 35 21 22 36 23 37 38 24 40 24 41 42 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 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 41 42 2.0148 0.9653 -2.7722 0.3439 -1.83 -4.6908 -5.7475 -4.635 -3.6905 -1.8722 -0.8473 0.9541 0.5352 -0.7706 2.2351 1.3138 -0.863 1.0575 2.2194 3.4222 0.0001 3.418 4.6208 4.6188 -4.9999 -6.735 -5.7424 -3.8896 -4.8746 -3.1525 -4.243 -1.2424 -0.6331 2.1372 -1.6802 1.2903 3.4373 -0.1074 0.5412 3.4164 5.5557 5.5519 -4.2095 2.6719 1.2199 1.4351 -0.7607 1.1771 0.491 1.2274 0.3496 0.5966 1.3197 0.4381 -0.8418 -1.3864 0.8796 -1.8035 -2.8807 -3.1184 1.4437 0.7206 -3.6663 1.8582 1.135 1.7039 2.0621 0.9354 -0.5908 0.6396 2.1681 -0.3009 -0.2843 2.305 0.7714 -1.4442 -3.3104 1.5706 0.2797 -4.7448 3.2083 2.3014 1.0149 2.0267 -1.401 1.4767 0.6166 1.2986 1.326 -0.836 -1.6442 -2.3311 -0.1029 1.3007 2.1044 0.5378 0.3229 0.9119 -0.0851 -0.4741 0.9862 -0.4663 -1.3521 0.6143 0.3359 -1.9328 0.0336 -1.24 -0.2928 -1.6673 -1.6963 -2.8524 -2.8119 -0.8045 0.6029 2.3782 3.0283 -1.0831 1.5564 -1.9015 1.6076 0.3969 0.7847 -2.9243 0.5731 -1.692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006B3C00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 87.2987 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17267549052005830177 105312 117 18188215402338840196 11069576 57 17986093129261985607 11370993 70 18334577957727289941 11445158 3 17685536347426912857 11513181 2 17341545042241812918 11582403 64 17531239591076667321 11725454 13 17312816083133673429 13140716 1 18052008876826862090 13149001 5 17985826166626398089 13257819 101 17603575327143807037 133893 2 18122077415596062538 13583140 156 17241624972957045208 13911987 19 18338813319467701661 14508225 48 17690283711854163942 14863182 85 17986930999845351635 15163728 17 17894926095999820909 15475509 35 12247386939256329077 16752209 62 18124034787254985154 20511986 3 18042678585232905624 20642791 105 18193551392662190722 20723712 36 12324242728643241705 21344244 246 18341890745213543558 22182313 1 18115329807616201651 22907989 373 17903650918213198375 23114952 82 18262798441758255245 23419403 2 17112918095655352378 23559900 14 18340212890896721162 23566358 2 18341906194522130279 238 59 18413102862407012927 25147074 1 17700986444217090105 26353 1 17545600050622862727 266924 1 17844534297156972233 2838139 119 17458334273647954173 3472631 163 16805594868414214269 352729 6 18269012988968958090 4017518 198 18272932714217025374 404807 78 18048299331655652375 4280585 95 17690554187219156263 4409770 3 18124890207158924386 44802255 64 17824848830373584982 46194498 28 18117548536550531599 6669772 16 17772727576242624944 7471813 234 17912639103595361791 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 474.97 8.8 4.13 1.98 8.08 5.87 -0.32 -7.38 -6.5 -3.02 -0.9 1.01 -0.85 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1021.087 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 261.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 1 4 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.14 10 0.6 11 0.43 12 0.07 13 0.01 14 0.42 15 0.03 16 -0.15 17 -0.14 18 0.14 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.1 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.7 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.49 40 0.15 41 0.15 42 0.15 5 -0.66 6 -0.19 7 -0.2 8 -0.2 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 anion 1 5 acceptor 3 3 5 10 cation 6 13 14 16 17 18 21 rings 6 15 19 20 22 23 24 rings 7 4 5 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 1