51049630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 9 10 11 13 13 14 14 15 16 16 16 12 10 16 9 11 8 15 17 8 9 13 11 10 12 12 14 18 15 19 17 20 21 22 1 1 1 2 2 1 2 3 2 1 1 1 1 2 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 -3.2706 -3.5731 -1.579 -0.0713 1.8453 5.223 0.1788 0.5588 -1.2388 -2.2465 -0.4436 -1.8818 1.1793 2.5121 2.7899 -4.114 4.1313 0.9411 3.2998 -5.1878 -3.9851 -3.6725 -2.6116 0.6055 2.4933 -2.627 -0.8008 -0.7004 0.9424 -0.386 1.3172 0.2233 -1.4603 -1.0684 1.9135 1.5216 0.1657 0.7837 -0.3117 2.9724 2.2681 0.9674 -0.0924 1.6604 0.1516 0.2635 0.2276 0.0005 -0.0323 -0.1857 0.0973 0.0398 0.1756 0.1896 0.0538 0.1334 0.0796 0.0061 -0.0471 -1.03 -0.1235 0.1224 -0.0081 -0.9263 -1.6736 -1.5168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 030AF49E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.4 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.638 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410568513469130811 10756046 5 18189904295370543916 10967382 1 18338798914188952123 11132069 177 18412539924995706224 11458722 379 18409731742312943726 11680986 33 18269267040147096912 12032990 46 18266463285474993563 12403259 226 18340200920458558361 13140716 1 18340212989474688649 13380535 76 18411700946031559279 13583140 156 14620253952211048579 13862211 1 18411413994866103107 14115302 16 18261118486342900748 14911166 2 18410569565883473789 14993402 34 18408322155610767372 15042514 8 18410298042272583091 15099037 51 18410009914274927772 15196674 1 18338799025747247536 15442244 35 18338800129907283522 15536298 74 18270399515912360336 16945 1 18339083687932576769 17804303 29 18341337764195018848 18186145 218 18261945332087830541 193761 8 17690281504055623137 19591789 44 18266462190306137163 200 152 17489583463355211485 20510252 161 18270965768289294865 21029758 11 18272645736395080384 21267235 1 18337963388494802739 21339142 51 18408602582768295719 21501502 16 18267311009008457124 221490 88 18192435387937537146 23175994 123 17131838642797938040 2334 1 18194964269356106355 23402539 116 18342449335684735014 23463225 33 18337957920816279384 23493267 7 17675922080198063137 23559900 14 18342736343355055552 25 1 18263071142206528901 2748010 2 18267583688076605977 335352 9 18410856538212458749 350125 39 18265340675845136179 43471831 8 18192150400073613626 5104073 3 18339924921717878424 54173680 148 18338239382908393586 69090 78 18202841050261317870 8809292 202 18335424598791955346 9709674 26 18272657796673517934 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.22 7.49 2.66 0.69 4.55 0.37 0.06 2.09 0.99 -1.79 -0.1 -0.33 -0.05 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 708.276 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.7 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.09 10 0.09 11 0.47 12 0.1 13 -0.15 14 -0.15 15 0.38 16 0.28 17 0.48 18 0.15 19 0.15 2 -0.36 3 -0.57 4 -0.57 5 -0.62 6 -0.56 7 0.09 8 0.4 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 5 7 8 13 14 15 rings 6 7 8 9 10 11 12 rings 17 0 0 0 0 0 0 0 1 1