3610114 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 8 8 7 7 6 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 12 14 5 7 11 10 11 6 8 9 14 9 12 10 13 25 15 26 16 17 27 19 18 28 20 21 18 29 30 31 32 33 22 34 23 35 24 36 24 37 38 2 2 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 2.5918 -2.5602 -0.1421 -1.1381 -1.2823 -0.9795 0.8757 -2.476 0.3827 -2.3561 -0.0959 2.2052 -3.6919 -1.8616 -3.4713 3.2746 -4.7935 -4.684 -1.9889 2.9488 4.5335 3.9447 5.5293 5.235 0.9439 0.8504 -3.824 -3.4022 -5.7403 -5.5452 -1.1428 -2.0001 -2.9233 1.9584 4.7927 3.7158 6.5342 6.0103 -0.1378 -3.3622 0.3342 2.4587 -0.3405 -1.6866 -0.5583 0.446 -1.8223 1.8458 1.7191 -0.2133 -0.1232 -2.7679 2.6522 0.0753 0.697 2.08 -3.2528 0.0196 0.3844 0.2901 0.6549 0.6078 -2.7438 2.1934 -1.1913 3.7319 0.2575 2.714 -3.903 -2.3971 -3.8075 -0.2213 0.4292 0.2541 0.9024 0.8185 2.3898 0.7034 0.5896 0.4826 0.2144 0.1889 0.802 -0.0566 0.5595 0.0906 0.7152 1.2046 -0.4445 -0.1475 -0.1575 0.1955 -0.6878 -0.5451 -1.5915 -1.1376 0.6492 -2.076 -0.2894 -1.6519 0.641 1.0203 -0.5651 -0.0506 -0.9888 -0.7357 -1.8275 -2.2719 -1.7145 -1.5071 1.702 -3.1372 0.0405 -2.3826 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0037160200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.0501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.649 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17905324388086621835 10498660 4 18339642231033917648 10759866 29 18041556940709757907 11578080 2 17057228149963313531 11640471 11 17749398057099319436 12236239 1 17821726139793349736 12390115 104 18200040534438349881 12403814 3 17385434406647952093 12553582 1 18122054579208184891 12788726 201 18041840756692175715 13140716 1 18122892381930878915 13583140 156 16805330997991523945 14251757 5 18336833116464279095 14767858 380 18336531777869862975 14790565 3 18268151959595617585 15131766 46 16371297747934483676 15163728 17 18122071905533141621 15342168 16 16371020615275164526 15842332 3 17750213911859993906 16752209 62 18337663243232095906 17492 54 18262784221480188991 1813 80 17911247439623335334 19319366 153 17822004281305863603 19784866 240 13973969796422528604 20511986 3 17894619371068911796 20645477 70 16200146612872314456 20871999 31 18339078297406060286 21344244 181 17632298943607873047 21756936 100 17313967310868745008 22122407 14 16298677087832090901 22620623 9 18130502049855828087 23227448 37 18338236071694564316 23366157 5 17613999595514151755 23557571 272 18200311160131900642 23559900 14 18272655632669110604 25147074 1 17968923254488014482 255183 451 17405151115451576463 2748010 2 17980744254374382107 3472631 163 18261117387337980684 3759504 43 17967817149985049675 3886686 26 9796930589668371084 394222 165 17825101511362042035 474 4 17022910047166723952 56616090 284 17632017451160959912 58260988 647 16200442346829452607 7237137 82 18262237840904122575 7808743 9 18335138695978457280 9709674 26 18058440074887928520 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 10.28 3.09 1.48 7.74 2.11 0.15 -5 3.96 -4.84 0.32 1.75 0.24 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.874 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 2 5 4 3 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.18 11 0.4 12 0.57 13 -0.15 14 0.6 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.06 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.63 5 -0.2 6 -0.09 7 -0.24 8 0.05 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 3 3 4 11 cation 5 3 5 6 7 9 rings 6 16 20 21 22 23 24 rings 6 3 4 5 8 10 11 rings 6 8 10 13 15 17 18 rings 24 0 0 0 0 0 0 0 1 2