68279658 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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 16 16 16 14 9 15 6 9 10 15 16 24 7 11 8 12 9 17 18 15 19 20 13 21 14 22 14 23 25 26 27 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 -4.6565 1.2071 2.5021 0.602 3.3472 -0.5707 -1.583 -1.0586 0.4009 1.8541 -0.7881 -2.8517 -2.0669 -3.0904 2.5739 4.1789 -1.5765 -1.0949 1.6667 2.4943 -0.0062 -3.6334 -2.2603 3.3707 5.2166 4.0742 3.889 1.6253 -3.0667 0.0917 -0.8201 1.4727 -0.0663 -0.884 -2.2683 -2.1482 -0.2976 1.2701 -0.3862 1.7825 0.9613 0.4295 2.3043 -2.9923 -2.5539 0.35 -1.1254 1.9127 -1.0304 2.8307 1.6502 1.985 3.3402 2.2162 -0.3789 0.0737 -1.3179 0.4841 0.3495 0.3454 -0.1555 -0.3651 0.0822 0.9767 0.6305 -0.3876 0.3988 -0.1059 -0.1391 -0.4906 0.2691 -1.4195 1.8391 1.3006 1.0185 -0.7774 0.6154 1.3492 -0.3663 -0.1597 -1.5403 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411DD6A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.4691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.459 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18411419518421074613 11640471 11 17750233793426968068 12173636 292 18266734864862696860 14123255 52 18408885135344370093 14142880 1 17896875663022496532 14250199 8 18124875664430977455 14614273 12 18334002900371707581 14790565 3 18268157637826790697 15775835 57 18259702324193766172 16945 1 18341884208573433971 17134986 127 18410013200067327540 1741750 31 18338515347795283584 18186145 218 18271818903561003540 20510252 161 18197223752513064402 20645476 183 18260828258191087942 20645477 56 18196098956972115752 20671657 1 18266181625740881574 20871999 31 18128813230218071173 21499 59 18409162212448415637 21524375 3 18334856100036017824 2255824 54 18122905326614642619 22802520 49 18058189309175180838 23402539 116 18271796969542837668 23552423 10 18123183503219772915 23557571 272 18055646263418264220 23559900 14 18202004348494812660 2748010 2 17620454141033329059 3071541 12 18267588996419105818 3071541 37 18338796698265304769 394222 165 18261103024655678011 4028521 119 18341899635895760996 44154327 71 18410290277071737185 474 4 18334856078297625601 526903 126 18342177816426755793 53812653 8 18338231673500067619 58051976 378 18270112405780295261 7364860 26 18197213646618696330 9981440 41 18192989538241486858 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 309.44 6.7 2.84 0.85 0.1 1.31 -0.04 -6.24 -1.39 -0.95 -0.15 -0.29 -0.08 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 649.745 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 177.9 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 9 6 11 14 12 15 13 10 8 7 2 3 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.57 16 0.3 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.37 3 -0.57 4 -0.48 5 -0.73 6 0.12 7 -0.14 8 0.2 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 5 donor 5 4 6 7 8 9 rings 6 6 7 11 12 13 14 rings 16 0 0 0 0 0 0 0 1 4