41211 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 15 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 3 4 4 5 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 21 23 3 6 7 8 16 17 14 15 30 18 32 34 35 16 19 20 20 21 19 23 22 23 22 36 37 15 17 24 16 25 26 18 27 28 29 21 31 22 33 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 14 3 15 17 24 1 1 15 4 16 14 25 2 1 16 2 9 15 26 1 1 17 2 14 18 27 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 3.6236 0.7061 3.4318 1.6208 2.518 5.2212 3.3468 2.7862 -1.1358 -2.4773 -2.6073 -4.77 -5.2942 2.1468 1.09 0.0601 2.095 2.6233 -2.3081 -1.2881 -3.1252 -4.3994 -3.8643 1.8442 0.6734 -0.2843 2.6356 2.0404 3.6733 0.8912 -0.5047 1.5811 -4.1945 5.5806 3.309 -5.0201 -6.2146 1.8087 -1.9091 0.2882 0.9558 -4.0095 2.0451 1.6884 2.8294 -0.5592 -0.8875 0.7689 1.1305 0.2544 -0.2883 0.4574 -0.6325 -1.6749 -2.7651 0.08 -1.1252 -0.1352 0.4213 1.2582 -0.3405 1.3076 -0.6017 -1.7084 -2.8336 -2.5958 1.386 -1.6935 -4.1444 1.8322 2.9337 2.5074 -0.2745 0.6684 0.5281 -0.7856 0.0219 -1.9033 -0.2553 0.4458 2.1169 -0.1855 -0.1379 1.6145 -1.5428 -0.4715 1.6928 0.1165 -0.6765 -0.9788 -0.5011 0.414 -0.4313 1.1013 0.6672 0.6218 -1.4711 1.1698 -0.1272 -2.019 -1.4559 1.3382 0.6696 -2.3813 1.584 -0.4789 -2.3304 0.6539 2.6553 2.5098 1.6362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A0FB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.58 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 15018554620558026487 11640471 11 17775277300578253836 12403259 415 18114467752019048437 12507560 40 18186238411585956239 12633257 1 17241043322346692897 12670546 177 12966854584572747904 12788726 201 16822772237431823674 12892183 10 16733252521611645192 13134695 92 18195805163675792142 13533116 47 18338526227227194683 13583140 156 18342735256369568471 13631057 29 17842544417429260447 13675066 3 18040720238584257431 14178342 30 17896324790512258946 14251764 38 18196928873186821529 15295992 7 18119539730401832497 17804303 29 17241906289246792791 1813 80 17342951343431040990 19049666 15 18042403530334847399 19784866 170 18260547853146706292 204376 136 18341048635507433060 20832881 197 17828203190514371155 21033648 29 18260259720701823725 21065199 12 18187650180658903121 21065201 7 16878513311041710495 21120745 212 16677828636295485044 21524375 3 18057604480821715150 21731228 192 18191301783418658106 23175994 123 18050008796524966967 23419403 2 17827614995122583390 23557571 272 17676780807379567091 23559900 14 17750242412914784239 268830 7 18201164235268689369 283562 15 17695047195873841526 2838139 119 15983684753795916744 4280585 95 12099406877552048948 474 4 18271242828113809168 495365 180 18339632365419802378 5104073 3 18188216395056612465 633830 44 17916871334678537732 7615 1 17417528004169334795 9709674 26 17822307777086666115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.19 9.64 2.87 1.53 5.18 1.81 0.19 -5.12 2.68 -4.93 0 0.76 -0.41 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 872.349 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 5 6 10 7 4 3 8 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 1.51 10 -0.57 11 -0.57 12 -0.62 13 -0.9 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 23 0.47 3 -0.55 30 0.4 31 0.15 32 0.4 33 0.15 34 0.5 35 0.5 36 0.4 37 0.4 4 -0.68 5 -0.68 6 -0.77 7 -0.77 8 -0.7 9 0.05 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 17 1 13 cation 1 13 donor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 11 12 23 cation 3 9 10 20 cation 3 9 11 19 cation 4 1 6 7 8 anion 5 2 14 15 16 17 rings 5 9 10 19 20 21 rings 6 11 12 19 21 22 23 rings 23 4 4 0 0 0 0 0 1 3