125416 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 39 40 41 42 43 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 13 19 13 4 5 12 6 9 21 8 10 22 7 13 23 8 11 24 25 26 10 27 28 29 30 14 15 31 32 33 16 34 17 35 18 36 18 37 20 38 39 40 41 42 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 4 3 6 9 21 1 1 5 3 10 8 22 2 1 6 4 13 7 23 2 1 7 6 11 8 24 2 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 39 40 41 42 43 -0.8764 0.0434 -2.8399 -2.4465 -2.4603 -0.9016 -0.1793 -0.9249 -2.9128 -2.9099 1.3241 -4.258 -0.5131 2.158 1.8606 3.536 3.2387 4.0764 -0.564 5.5497 -2.9065 -2.9205 -0.5892 -0.2826 -0.5881 -0.6883 -2.2725 -3.931 -3.925 -2.2589 -4.4886 -4.4972 -4.9295 1.7495 1.2447 4.1783 3.6479 -0.8932 -1.0965 0.5161 6.0017 5.782 6.0164 -1.8855 -2.1517 -0.2115 0.0857 1.0184 -0.0318 0.9087 0.9626 1.5312 2.1532 0.6804 -0.534 -1.4748 1.2948 -0.1412 1.0864 -0.3498 0.2641 -3.2461 0.0408 -0.6036 1.0924 0.2421 1.926 1.8492 0.1063 2.0847 1.5514 2.4805 3.0315 -1.4483 -0.7386 0.2557 1.9358 -0.6477 1.5712 -0.9939 -3.4413 -3.9221 -3.4106 0.106 -0.955 0.7906 -0.407 1.6954 -0.4516 0.9401 -1.1672 1.0298 0.0252 -1.3331 1.1579 -0.2411 -0.0371 -0.5863 0.8414 0.8942 -1.0258 0.8366 -1.0834 -0.1521 -0.722 -0.2139 1.6586 -2.1591 2.0473 0.4327 -1.8865 -1.973 1.8524 1.5645 -0.4956 -0.2986 -0.0285 -1.6357 -0.2345 1.6709 -1.76 1.567 -1.8573 -1.746 -0.0462 -0.6629 0.7817 -0.6063 -0.8605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E9E800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 60.3629 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17703515380895207869 11315181 36 18411984693889942824 11370993 70 18131349717586352358 12236239 1 16153706535712580540 12500047 106 18411981369257915846 12592029 89 18341894048085364467 13004483 165 17697587054769948590 13538477 17 16950566648508351576 13581323 91 18113898286315486720 13583140 156 15285365045421784444 15209289 33 18342462534209120529 15309172 13 17968099698445049745 15375358 24 18131353003789968172 15775835 57 18334011653330407817 16752209 62 17894621552516509636 16945 1 18269845366262311525 18186145 218 18272653402800693408 19930381 70 17984993583269579310 200 152 15841552968415387468 20645476 183 16950563315365888146 21524375 3 18334577927615208403 23402539 116 18343576356689110437 23419403 2 17327232741905314587 23557571 272 17979906434824558530 23559900 14 18200305671206414176 25 1 18270404862803797912 257057 1 17403732745050149231 3286 77 18130503119255133884 3380486 145 17695913615119993299 465052 167 16807322278321758209 59755656 215 18412546475121610639 69090 78 18343580780368223103 7364860 26 17979633433797177975 74978 22 18340487876093139568 81228 2 17974285722619314171 90525 40 17385722487120755340 9709674 26 17988932197170526478 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 7.71 2.28 1.34 7.32 1.81 -0.12 -2.08 0.87 -1.31 -0.09 -0.28 0.08 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 844.082 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 2 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 11 -0.14 12 0.27 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.28 2 -0.57 20 0.14 3 -0.81 34 0.15 35 0.15 36 0.15 37 0.15 4 0.27 5 0.27 6 0.06 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 cation 6 11 14 15 16 17 18 rings 8 3 4 5 6 7 8 9 10 rings 20 4 4 0 0 0 0 0 1 1