12944725 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 16 8 8 8 8 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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 16 16 16 7 10 11 12 30 15 31 15 7 9 11 8 17 11 12 18 10 15 19 13 14 16 20 21 22 23 24 25 26 27 28 29 1 1 2 1 1 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 1 1 7 1 6 8 17 1 1 8 7 12 11 18 2 1 9 6 15 10 19 2 1 12 3 8 16 20 3 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 -0.2881 1.1666 3.8868 -3.4189 -1.7047 0.0042 0.6954 1.9204 -1.3611 -1.8437 1.0533 3.1891 -2.4372 -2.8331 -2.1447 4.1157 0.7986 2.1489 -1.3467 2.9573 -1.7726 -2.6396 -3.3922 -3.1044 -2.4234 -3.7619 5.0699 3.6788 4.3457 4.1473 -3.9504 2.1774 -1.9001 1.2724 -1.3698 -1.9937 -0.3465 0.8999 0.349 -0.2839 1.1736 -0.8948 0.0541 1.4982 1.5594 -1.3055 -0.8897 1.036 0.8795 -0.5908 -0.3918 1.2004 2.5708 0.9828 2.6202 1.3734 0.9852 -0.9933 -1.8851 -0.4961 1.6538 -2.0346 -0.4062 -1.2268 0.7425 -0.0613 1.3055 0.1169 0.4599 -0.2831 -0.364 -0.2016 -0.5628 0.4845 1.176 -1.3027 0.3966 -0.2735 1.5406 -1.2196 -1.4186 1.4584 1.9948 1.2821 1.328 -1.2452 -2.3023 -1.219 0.2545 -0.3906 -1.27 -0.1133 0.4263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C5855500000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.3317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 49.46 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18341327808355597984 11132069 177 18409443674640671968 12138202 97 18261385599064836103 12382932 28 18340492174875290096 12491281 212 17345755149220147441 12500047 106 18042117674750041974 12524768 44 18197221347378695421 12932764 1 17894631409867179208 13024252 1 15647058149001953881 13140716 1 18412266133926855120 13296908 3 18343303669568583674 13380535 21 18198921222446375350 13380535 76 18268423547108401318 13544592 271 18342443846664179084 14614273 12 18260263023736974183 15219456 202 18343302539733832486 15375462 6 18337110163624554516 15490181 7 17830175710379781353 15852999 172 18265037059932226215 16945 1 18267028254015577780 18175812 5 18341611495340517748 18186145 218 18343586205476361820 18534176 82 18334854987381129237 200 152 17774711039727267309 20201158 50 18271521979518117260 20510252 161 18412260661805905400 20525323 117 18341897398169898075 20588541 1 18340769221740822388 20715346 28 18342735247874365000 20871998 184 18342175591654425293 21061003 4 18060146478237034624 21501502 16 18336277841406198229 22802520 49 18127702534226547894 23402539 116 18337098060259372263 23419403 2 15190458650760881039 23493267 7 18261954055414179200 23557571 272 18408892832220969004 23559900 14 18337382739671737970 2748010 2 18341344296413248871 5104073 3 18412540999444250338 6333449 129 18412263900263870325 81228 2 18261973889641814843 8809292 202 18337113363058711386 90316 7 18040990709596949092 9709674 26 18127973014308702398 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.66 5.91 2.19 1.08 4.53 0.13 0 0.04 -0.32 -1.18 -0.03 -0.4 -0.02 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 620.664 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 3 2 5 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.23 11 0.58 12 0.28 15 0.66 2 -0.57 3 -0.68 30 0.4 31 0.5 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 13 14 hydrophobe 3 4 5 15 anion 4 6 7 8 11 rings 7 1 6 7 8 9 10 11 rings 16 4 3 1 0 0 0 0 1 1