56615809 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 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 11 11 12 12 14 14 14 7 12 10 11 24 13 25 13 7 9 10 8 15 10 11 16 12 13 17 14 18 19 20 21 22 23 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 7 1 8 6 15 2 1 8 7 10 11 16 3 1 9 6 12 13 17 3 1 11 3 8 14 18 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 -0.5875 0.8421 3.124 -3.9139 -2.2579 -0.3556 0.3105 1.5788 -1.7033 0.7121 2.7149 -1.7603 -2.6192 3.9153 0.346 1.9081 -1.9212 2.3963 -2.7588 -1.402 4.2956 4.7371 3.6569 3.8422 -4.5306 -1.493 2.3733 -1.6563 0.0943 -0.6656 0.3786 -0.8825 -0.0591 0.5814 1.1739 -0.2904 -0.0743 -0.068 0.5876 -1.5831 -0.0796 1.6535 -0.0883 -0.4177 0.6222 0.3591 0.404 1.6502 -1.7714 -0.3261 -1.6136 -0.1875 0.5098 0.3642 1.7339 0.2128 -0.1316 -0.4094 -0.2601 -0.0923 0.5589 -1.6361 0.7311 0.2198 0.7079 -1.4567 -0.3102 1.5887 -1.92 -2.4015 -0.7821 0.9201 0.2551 1.1552 1.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 035FE38100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.5607 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 44.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343304742862073234 11769659 78 16660361493485722114 12251169 10 18338525234857504219 12423570 1 14274860919770740383 12491281 212 16200157594529002202 12932764 1 18201708557838210016 13024252 1 17240471499275421599 13172582 1 18202001036141214654 13296908 3 18187640263526721162 13581323 91 16773795926380134263 14617773 55 17556293204834990527 14993402 34 18130782373696498140 15309172 13 18201722851030578206 15775835 57 17704071793686903955 16945 1 18411428322971597527 17844478 74 17821726130702424212 20281407 28 17168152234080645843 20653085 51 11815080909980901451 207724 885 18271799138047472622 21061003 4 18334018271948987488 21256008 23 18410016563322281696 23402539 116 14549012165957211737 23557571 272 15864065460530683014 23559900 14 17458899337257605946 2748010 2 17912649003547460676 276578 36 16701477692378663367 305870 269 16629422250018981003 369184 2 18340195328416192846 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.5 5.37 1.55 1.29 1.59 0.13 -0.13 -0.38 -1.68 0.42 0.52 -0.7 0.2 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 537.437 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 34 28 13 35 21 16 14 23 10 29 26 30 2 38 37 22 25 36 6 17 15 11 5 33 9 32 4 31 19 20 18 7 12 3 24 8 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.58 11 0.28 12 0.23 13 0.66 2 -0.57 24 0.4 25 0.5 3 -0.68 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 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 4 6 7 8 10 rings 7 1 6 7 8 9 10 12 rings 14 4 1 3 0 0 0 0 1 2