160506 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 2 7 28 3 4 20 5 21 22 8 9 23 6 24 25 7 26 27 29 30 10 12 11 13 14 31 15 32 16 33 17 34 18 35 19 36 18 37 19 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 3 4 20 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 36 37 38 39 40 -2.4638 -1.2818 -1.4796 -0.0585 -2.7442 -3.9465 -3.6694 1.2486 0.0721 2.2414 -0.5326 1.3912 0.79 3.4361 -0.4135 2.586 0.909 3.6084 0.3072 -1.1744 -0.6398 -1.5587 -0.2134 -2.6093 -2.9229 -4.1883 -4.8225 -2.6033 -4.5209 -3.5705 2.1167 -1.0887 0.6386 1.2504 4.2326 -0.8805 2.7234 1.4651 4.5393 0.399 -0.1288 0.6955 2.1264 0.0537 2.7549 1.8447 0.4285 0.799 -1.4314 0.742 -2.3478 1.5029 -1.8065 1.423 -3.7056 2.1838 -3.1643 2.1438 -4.1138 0.707 2.7822 2.1207 0.122 2.9241 3.7329 1.8182 2.2545 -0.1809 -0.2168 0.4201 0.182 -2.044 1.5429 -1.1002 1.3911 -4.4451 2.7403 -3.4826 2.6726 -5.171 0.1525 -0.1292 0.3901 0.5226 -0.1888 0.0373 -0.4612 0.2669 0.1984 1.2207 1.0315 -0.909 -0.9167 0.987 0.7352 -1.1426 -1.2129 -0.1946 -0.387 -1.2205 0.1442 1.4858 1.6127 -1.2643 0.2715 1.1074 -0.4779 1.1621 -0.2193 -1.5534 2.1424 1.913 -1.6867 -1.597 1.7247 1.3791 -2.0653 -2.0899 -0.3773 -0.6185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000272FA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18335969931522738605 11578080 2 11981800854153506477 11833330 49 17617930774252190313 12054548 360 17256528513478572428 12553582 1 17112977925098716370 12643181 29 18411149035467805364 12788726 201 17756988174791839786 13140716 1 18338798918473363817 13538477 17 17972590258873612360 13583140 156 17343213332584124264 13681431 1 17838060294924162458 14955137 171 16832093940172382225 15042514 8 18048880985262550162 15490181 8 18408608054139905953 15502722 9 18268149760402887637 15906896 17 18046061824601018922 16752209 62 18051123997652385786 16945 1 18192150627347820320 20567600 347 18412538817094694895 20645476 183 18263362645615572364 21524375 3 18335412499879800833 21731228 192 18410569600027135848 22112679 90 17256831398951688568 2255824 54 18194685852396149431 22907989 373 17832149689801441429 23366157 5 18046067060350515473 23419403 2 17395631221274897266 23557571 272 17695632140534016624 23559900 14 17978502045402237433 23598288 3 17901107735202236666 23728640 28 18267007539794439490 2748010 2 18265638600256862435 3091708 16 9264747196358052635 3187 122 16612465920761278553 34934 24 17040923633315346745 352729 6 18336270157804495377 4409770 3 18122347053632251726 458136 41 18340222790574539105 474229 33 18337107994650265347 532947 4 18197221347975158142 6138700 20 18052258398038381870 6443956 14 17979635633031449632 7164475 11 17759525865030285380 7364860 26 18126279736305390417 81228 2 17693932303598315747 81539 233 18337381652491293077 84936 182 18200873954992363033 90316 7 17619074270819574642 9981440 41 18410285904816233617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 386.03 5.25 5.01 1.12 2.15 5.82 -0.03 -6.46 -0.03 -0.58 -0.55 -0.61 0.21 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 828.796 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 6 9 5 2 8 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.27 28 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.29 40 0.15 7 0.27 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 6 1 2 3 5 6 7 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings 19 1 0 1 0 0 0 0 1 1