51180405 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 8 8 8 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 9 10 6 7 9 8 10 25 8 12 10 23 24 13 11 14 17 15 26 16 27 18 16 28 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 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 36 37 38 2.0901 0.2848 -0.7627 -0.5403 -2.4105 -1.9331 -0.189 -2.8407 0.4548 -1.1231 1.8622 -2.4439 -4.2039 2.6249 -3.8058 -4.685 2.4287 3.9542 3.7582 4.521 2.0696 0.8895 -0.1374 0.7971 -3.0906 -1.8353 -4.8988 -4.1781 -5.7415 1.8438 4.564 4.1995 5.5566 3.0011 1.985 0.8514 -0.0487 0.9505 0.5036 -2.1842 2.9895 -0.3853 1.68 -0.5709 0.7279 0.4634 -1.2258 1.9141 -0.934 -1.7629 0.3279 -0.0814 -1.9026 -0.8558 -1.5249 0.1804 -1.2632 -0.4105 1.9291 2.3859 0.317 1.1254 2.4286 -2.6408 1.1407 -2.8366 -0.9641 -2.1909 0.8352 -1.7235 -0.2083 2.2866 2.3489 3.4771 2.0227 1.9784 -1.7482 -0.9265 1.7671 0.3672 0.8834 0.0755 1.2561 0.3429 -0.1747 1.286 0.1584 -0.464 0.0454 -0.6395 -0.7518 -0.5031 1.2878 -0.308 1.6192 0.8213 -1.7818 -2.6126 2.2718 1.0077 0.9812 -0.6416 0.2424 -1.1635 -0.7281 1.9169 -0.9245 2.4983 1.0783 -2.2341 -0.7721 -2.6716 -2.1796 -3.6271 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030CF37500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.1525 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410293631694110627 10498660 4 18130788923511035985 11578080 2 18118935123144466964 11582403 64 14713367421390000351 11640471 11 18190202224277346756 12156800 1 11000773321073366668 12166972 35 18333728048060474516 12236239 1 18334852814613240466 12403814 3 18187082811411098037 12553582 1 18202572787052448123 13009979 54 18337961103756499474 13134695 92 17385441025155495780 13140716 1 18058725939922349547 13583140 156 16700587032542659490 13965767 371 17687754830867637304 14790565 3 17555463830072268137 14863182 85 18060144249191810551 16945 1 18129946663476484363 17349148 13 18408606941764845610 17876694 64 18335984181596836304 17980427 23 18411417306481080340 1813 80 17824264787878717122 18186145 218 15068336817876551663 192875 21 18113621187641496900 200 152 18260824903895690907 20600515 1 17560520711047737937 20715895 44 18046900477712647469 20905425 154 17053010508905088291 21618674 57 15068614955283943164 23402539 116 17846768633412131014 23419403 2 17979032198553142740 23557571 272 17632588123217529689 23559900 14 17774165587312614110 474 4 17678180601482468860 7495541 125 18266458900962516803 77492 1 18334297552450669490 81228 2 17774178815748361707 9981440 41 17031355640392471756 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 8.01 2.57 1.82 1.66 1.38 0.11 -2.93 -0.03 -0.15 0.39 -0.6 1.33 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.671 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.5 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 2 17 24 10 14 16 7 26 22 12 27 20 13 6 4 19 11 8 5 21 15 25 23 18 9 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 10 0.57 11 0.09 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.48 5 -0.55 6 0.12 7 0.36 8 0.12 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 11 14 17 18 19 20 rings 6 4 5 6 7 8 10 rings 6 6 8 12 13 15 16 rings 22 0 0 0 0 0 0 0 1 3