54733220 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 16 9 9 9 9 8 8 7 7 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 2 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 12 12 14 15 15 16 17 19 19 20 21 22 22 23 23 24 24 25 25 13 14 18 18 18 26 17 34 20 11 20 28 13 16 11 12 13 14 15 18 17 16 27 19 21 22 23 21 29 24 30 25 31 26 32 26 33 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 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 -1.2643 0.1074 -1.6211 -1.623 7.3002 -4.1897 -5.6817 -3.4096 1.0862 -0.9739 -2.3756 -0.2197 -0.2572 -2.6778 1.1691 1.7498 -4.0077 -0.8305 3.1892 -4.7395 -5.0093 3.9421 3.8253 5.3307 5.214 5.9666 1.7862 -3.1788 -6.049 3.4659 3.256 5.9171 5.7097 -5.1468 2.5272 -3.5861 -2.8795 -2.7961 0.6272 3.4257 -1.0951 -0.6996 1.2807 -0.0419 0.2281 -1.2329 1.1503 1.5739 -1.1483 0.1062 2.0655 -2.598 0.2402 -0.3053 1.1713 -0.3372 0.9484 -0.2064 1.0794 0.502 -2.041 -1.6862 1.4806 -0.8882 1.4025 -0.6546 1.6299 3.6002 0.1017 -0.1368 0.9771 -1.1901 0.0157 0.1333 -0.0416 -0.0257 0.0515 0.0009 0.0111 -0.0462 0.0472 0.0633 -0.0442 0.0043 0.0815 -0.098 0.007 -0.0111 0.046 1.0295 -1.0126 1.0327 -1.0097 0.013 -0.0862 -0.064 0.057 1.8373 -1.8204 1.8293 -1.8037 0.1392 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034329A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.9363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906733953556483183 10675989 125 17253422411059983229 10906281 52 18263380130939091937 1100329 8 18266458887491629993 11488393 25 17201093490901602287 11578080 2 13612868135904325953 11963148 33 18338509841701172287 12107183 9 17467340137315403320 12236239 1 18113335302350564760 12390115 104 18201167546251072665 12403814 3 17603862303884037317 12838862 33 18339906161802167813 12839892 36 18265319634515711715 13140716 1 18194962074242819883 13631057 29 18272083916719125513 13785724 45 17543061287244837386 13862211 1 18339639040220947591 14466204 15 18339358561328984033 14790565 3 18410297990717255060 15042514 8 18265898149773914019 15131766 46 16010737154954154604 15196674 1 18338798905488150259 15927050 60 18411699863864279502 16087824 20 18413105079691981911 17980427 23 17822021882493610845 18681886 176 18409442617751910096 19591789 44 18411980256629329485 20028762 73 18058728156184133287 20511986 3 17967802878062107772 21033648 29 18059278920729416296 21236236 1 18411700976391664529 21267235 1 18410861001237366873 21279426 13 18198628735442601902 21756936 100 18342729715692737436 22182313 1 18198650815495625702 23366157 5 17827927221727938299 23402539 116 18342451560456818757 23559900 14 17910106915394794427 23569917 315 18409450250035960603 283562 15 18341615871991619113 3004659 81 18336549318664193466 3178227 256 18337404828714785603 335352 9 18411136982423489597 34797466 226 17774451589654788444 350125 39 18410575098171038217 3759504 43 18260833708525873987 474229 33 18410292510528246319 484989 97 18046901852434686231 5104073 3 18193001418020813897 5265222 85 18269560593315090206 5486654 2 18341612603215434429 59755656 520 18409725153975601774 6669772 16 17988648445698203894 7226269 152 18131633374496224344 9981440 41 18334864883344787651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.12 13.2 3.07 0.83 12.43 1.51 0.02 -5.16 -0.32 -3.6 0.13 0.69 0.1 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1095.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 261.7 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 11 0.06 12 -0.14 13 0.3 14 -0.01 15 -0.15 16 0.31 17 0.12 18 1.16 2 -0.34 20 0.62 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.15 28 0.37 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.34 5 -0.19 6 -0.53 7 -0.57 8 -0.49 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 5 1 10 11 13 14 rings 6 19 22 23 24 25 26 rings 6 8 11 14 17 20 21 rings 6 9 10 12 13 15 16 rings 26 0 0 0 0 0 0 0 1 9