70363899 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 8 8 8 8 8 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 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 16 17 18 18 18 12 13 10 26 11 27 14 30 19 7 12 15 17 15 17 19 34 35 11 12 20 13 21 22 14 23 24 25 16 18 28 29 19 31 32 33 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 12 11 20 2 1 11 3 10 13 21 1 1 12 1 6 10 22 1 1 13 1 11 14 23 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 1.6981 1.7197 3.8748 2.5766 -2.8492 -0.4217 -0.9147 -2.5754 -4.539 1.7838 3.194 1.0651 2.9471 2.8136 -1.4151 -1.1662 -2.2213 -2.3881 -3.1819 1.3551 3.7952 1.1711 3.7124 1.967 3.7298 2.2889 4.7576 -0.8731 -0.3408 2.4992 -3.2349 -2.1497 -2.7021 -4.8547 -5.2496 0.5712 -2.1432 -1.3578 3.187 2.8315 -0.3689 0.8588 -0.712 1.2843 -0.8025 -0.353 -0.5785 0.8349 2.1536 -1.2966 -2.7313 0.5969 -3.6064 1.632 -0.1616 -0.13 -1.4247 0.9272 2.1377 2.3837 -2.2181 -1.0114 -2.8869 -3.0835 4.0173 -3.3375 -4.6601 -3.496 0.3269 1.9878 1.0386 -1.3301 0.1902 0.5515 -0.4213 0.2771 0.054 0.1397 -0.325 -0.8867 -0.5601 0.4398 0.361 -0.3882 0.3269 0.5574 -0.0216 0.2546 -0.2576 -1.6669 -1.4462 1.1281 1.14 -1.0819 -0.9406 -2.1148 0.4059 1.6022 -0.0686 0.0514 0.8951 0.4306 -0.789 -0.2062 -0.4966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431AAFB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.6237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 73.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411419552711896848 12173636 292 18408036299957416693 12500047 106 18335703819095562334 12507560 14 18047741607996466898 12553582 1 17614581653513627467 12730499 353 18047477717259431105 14223421 5 18194684988928407368 14252887 29 9871167480413878437 14648413 74 18411984676182429648 15375462 6 18050289464274458174 16945 1 18270981045836242786 17134986 127 18191299386684326237 18186145 218 18198629830622397129 20233049 118 18116716201589600052 20510252 161 18411422851684435569 20645477 56 18408041827189994705 21501502 16 18338802333167718002 21524375 3 18041843879211851371 23402539 116 18125709107097974684 23557571 272 18119254105890368078 23558518 356 18115869770482570554 23559900 14 18341892983423812642 25 1 18197218036090817839 2748010 2 18200879607553802818 3060560 45 18120366567139901759 3084891 72 17978508637823544082 6333272 397 18335981982942644473 633830 44 18198901419017234237 69090 78 18411416181436837143 7097593 13 18042380501116053626 7364860 26 17688024211485350363 74978 22 18409166606242014578 81228 2 18042691787397559227 9709674 26 18342179976769127007 9925002 15 16470367297345163444 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.74 6.73 3.67 0.85 0.32 0.42 -0.08 -2.62 -0.45 2.11 0 -0.37 0.17 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 710.988 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 22 5 26 25 16 24 23 13 7 17 15 27 3 14 20 10 28 18 11 4 6 21 2 9 19 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 11 0.28 12 0.54 13 0.28 14 0.28 15 0.01 16 0.18 17 0.43 19 0.72 2 -0.68 26 0.4 27 0.4 3 -0.68 30 0.4 34 0.37 35 0.37 4 -0.68 5 -0.57 6 0.31 7 -0.71 8 -0.57 9 -0.8 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 14 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 9 donor 3 6 8 15 cation 3 7 8 17 cation 5 1 10 11 12 13 rings 5 6 7 8 15 17 rings 19 4 4 0 0 0 0 0 1 9