13782171 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 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 2 5 5 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 13 14 14 15 2 3 4 6 25 6 7 11 9 10 12 9 10 13 16 17 14 18 15 19 20 21 22 15 23 24 1 2 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 -2.2741 -2.3404 -3.4198 -2.0285 0.467 -0.8311 1.5769 0.0592 -1.0322 1.356 0.688 2.8752 -0.1572 1.9848 3.0762 -2.0287 2.2037 -0.1041 3.7433 -0.2699 -1.0548 0.6831 2.143 4.0854 -2.4285 0.8625 1.5591 -0.0228 1.8988 0.3949 -0.1403 -0.4826 -2.3838 -1.5208 -1.8695 1.7818 0.0526 -3.8593 2.2961 1.4332 -1.9529 -2.5522 2.5194 -0.6029 -4.2298 -4.1207 -4.3821 3.3708 1.8344 0.9361 0.0838 -1.3906 0.1944 1.0697 0.0214 0.0432 -0.0109 0.0014 0.0333 -0.0205 0.0309 -0.0327 -0.0093 0.0089 -0.0229 0.0486 -0.0433 0.0052 -0.0584 1.0144 -0.5801 -0.4788 0.0051 -0.0427 -2.1498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D24C9B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.3455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18337671918970497143 10967382 1 18411139164345912402 12553582 1 17258784720119204943 13140716 1 18266459815283863034 13380535 76 18341331201231899950 14178342 30 18197209248640504249 14790565 3 17979940232529190100 14817 1 12279945333494851357 15309172 13 18410866468388025457 15490181 7 18334849571564544842 16945 1 17905890271100967482 193761 8 18267024049517024850 19591789 44 18338245881537037566 20510252 161 17693381457253118240 21160774 45 18120086432145527701 21501502 16 18048876600496482172 21524375 3 18334013908357251218 2334 1 18410573976804512430 23402539 116 17910384323143068679 23419403 2 16091166090959982598 23559900 14 18270976713206103044 238 59 17901348313347511253 241688 4 16897365313719791922 25 1 18263641762486439045 257057 1 17256514224122716267 2748010 2 18410018706268382198 352729 6 18267869565184116746 54173680 148 18122909999712718202 63268167 104 18267019457927797745 7364860 26 18196092136078642475 81228 2 17760364796095722650 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 294.93 4.1 3.53 0.76 1.13 2.67 0.07 -2.14 0.03 -1.63 0 -0.26 -0.32 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.666 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.68 23 0.15 24 0.15 25 0.5 3 -0.65 4 -0.65 6 -0.01 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 9 10 rings 6 5 7 11 12 14 15 rings 15 0 0 0 0 0 0 0 1 1