70545359 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 13 13 13 15 15 15 16 16 16 17 17 17 9 13 10 16 14 17 14 6 7 8 9 18 11 19 12 20 14 11 12 21 22 15 23 24 25 26 27 28 29 30 31 32 33 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 18 9 1 14 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 1.4751 -4.7517 3.9604 3.4522 -0.7037 0.7316 -1.3053 -1.4625 1.719 -3.4244 -2.6656 -2.8228 1.4456 3.1226 1.1761 -5.3023 5.3559 0.9548 -0.732 -1.0072 -3.069 -3.4088 2.4055 0.655 0.221 1.951 1.1476 -5.2382 -4.8531 -6.3664 5.9111 5.6701 5.5666 -1.0823 -0.0883 -0.2973 1.9198 0.8258 1.1479 0.2269 1.1179 0.2583 0.2119 -0.0801 0.8109 -1.7921 0.7541 -3.2543 -0.6997 0.0206 2.1956 -0.0024 1.5834 -0.5432 1.0402 -1.7018 -1.4085 -3.3754 -3.6692 -3.835 -0.0375 -1.6803 -0.8682 -0.9045 0.4419 0.7178 -0.355 0.1667 -0.3551 0.0186 0.0869 0.0596 -1.02 1.2204 -0.1371 0.1401 -0.9933 1.247 0.8678 -0.1431 0.5828 -0.9991 -0.3871 0.2482 -1.9152 2.0911 -1.8873 2.1328 1.391 1.524 0.0608 -0.0703 1.5091 -1.8692 -1.1895 -0.8036 -0.5631 0.5725 -1.2036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04346FCF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.1535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18113622274305250152 12236239 1 18060139838286289884 13083527 12 17752184125112208258 13760787 19 18343301432117586217 13836976 161 18186804699066765358 13862211 1 18336827490674098370 14251717 144 18408323276359822386 15207287 21 17458346350858087272 15238133 3 11239730733030440331 15375358 24 17095241423747060341 15375462 189 18201712955795017891 15852999 172 17530973487645484434 17834072 33 18060137673786238293 18186145 218 18410854386988010492 19422 9 17917720066975330276 19433438 38 17967808319463483381 200 152 18411698781631734201 20279233 1 17240770566501363145 20344682 1 17458343048086187470 204376 136 18260835946651948756 20645477 70 18115297878787098815 21054139 6 18339634637563315615 21267235 1 17989497332798038677 21618674 57 13830137182587026743 2297311 6 16200165291485215832 23402539 116 16630522934647914053 23557571 272 16588019070233371061 2871803 45 18410854352111060589 3060560 45 18259983795091397876 33824 294 18333730212766507994 474 4 18198339752963986040 474229 33 18333453162017510290 57003041 33 17967535666391829236 7495541 125 14979949311254661162 81228 2 17611186353301554730 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 326.37 9.55 2.01 1.07 0.82 1.96 0.1 -0.21 -2.24 -1.61 0.61 0.81 0 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 666.933 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 10 11 5 2 6 9 3 13 4 7 12 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.28 14 0.71 16 0.28 17 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 3 -0.43 4 -0.57 5 0.03 6 -0.18 7 -0.15 8 -0.15 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 4 acceptor 6 5 7 8 10 11 12 rings 17 0 0 0 1 1 0 0 1 1