65432626 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 13 14 15 16 16 16 17 17 18 18 19 20 20 20 15 14 20 12 6 12 21 7 31 32 7 11 10 10 13 16 12 14 15 23 13 22 24 17 18 25 26 27 19 28 19 29 30 33 34 35 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 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 35 -1.0411 -2.8844 -0.4739 0.4694 2.3765 1.8589 2.7911 4.5859 -1.9247 4.1546 2.2903 -0.5921 3.6538 -3.0266 -2.0922 6.0434 -4.2964 -3.362 -4.4641 -4.0663 0.228 1.6381 4.8828 3.9787 6.2652 6.6314 6.3736 -5.1982 -3.4924 -5.4523 3.0747 1.403 -3.7679 -4.5116 -4.7823 -2.2516 2.0474 1.6449 -0.365 -2.356 -0.0912 -1.066 0.4928 -0.0981 -0.7741 1.1757 0.4793 1.4677 0.7051 -1.4696 0.8064 0.1367 -2.0379 -1.2347 2.7882 -1.2929 1.9882 -1.5325 2.4592 1.5617 -0.083 1.1828 0.6955 -3.1056 -1.6786 -3.044 -2.6189 3.8351 2.4758 2.7558 -0.6316 0.3265 -0.6744 0.085 0.8121 0.0552 0.411 -0.0202 -0.1556 0.3733 -0.3384 -0.2662 -0.3758 0.1383 -0.3471 -0.0605 0.2408 -0.2446 0.049 0.623 0.4157 -0.6225 0.6522 -0.6806 -0.8221 -0.3114 0.9127 0.4654 -0.394 0.1282 1.0636 0.8356 0.7423 1.5738 -0.2053 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E66C3200000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.7508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17908984654016763999 10595046 47 18337673122083553316 10616163 171 18411702118489358215 11315181 36 18334294305513558732 12107183 9 17905042547641149674 12173636 292 18342731919032026797 12236239 1 18187364346052997268 12251169 10 18410855468728672029 12390115 104 18058746705931158281 13140716 1 18192998119233014563 13167823 11 18409448094103756890 14790565 3 18335990873757335284 15042514 8 18196938988246091295 15196674 1 18409729534868428690 15442244 35 18337389327302360874 17492 89 18410012100551366907 17804303 29 18272652398052289009 17844677 252 18343310292419190864 1813 80 17022910020948371966 19050596 39 18335417972015951218 19422 9 18335139790925754635 200 152 18409726300388718218 20281475 54 18335976498063484298 20510252 161 18202289087087486425 21033648 29 15697994102857657530 21065198 48 18408319960703111738 21267235 1 18336836376259755350 21421861 104 17824255995779261554 21673915 165 18407758149137550246 21709351 56 18260826021061896436 2297311 6 18131082561782491756 23402539 116 18272082838413224941 23402655 69 18409449172472838068 23557571 272 18201727262362924356 23559900 14 18270672181637132817 2916195 48 18058721546466445152 34797466 226 17488754501072710452 34934 24 18260823761355086776 350125 39 18412263948094423865 3545911 37 18409729568842999796 4214541 1 18411419501035249612 474 4 17749675202865215660 5104073 3 18335697218036517856 573450 72 18409722954577481464 6327066 14 18191583048127438893 7097593 13 18045773499083159250 77779 3 18411138030606376042 9709674 26 18410017632400373346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.62 11.34 2.48 0.73 7.21 0.23 0.02 2.03 0.85 -2.27 0.21 0.02 -0.01 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 824.905 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 1 18 26 28 30 24 13 31 2 22 23 27 29 20 19 16 9 3 6 15 8 10 4 7 17 25 12 11 21 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 -0.15 11 -0.15 12 0.54 13 -0.15 14 0.08 15 0.19 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.37 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.4 32 0.4 4 -0.55 5 -0.9 6 0.12 7 0.1 8 -0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 7 8 10 11 13 rings 6 9 14 15 17 18 19 rings 20 0 0 0 0 0 0 0 1 2