40634 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 8 8 8 8 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 16 16 16 17 17 17 18 18 18 5 9 14 35 15 36 15 6 12 15 7 19 20 8 21 22 9 10 11 14 16 13 17 23 24 25 14 18 26 27 28 29 30 31 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 12 15 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 26 27 28 29 30 31 32 33 34 35 36 1.1451 -3.9059 3.865 2.1251 2.2889 2.0344 0.8501 -0.2893 -0.0779 -1.5818 -1.1518 3.4148 -2.436 -2.6506 2.7204 -1.8402 -0.9245 -3.586 1.7987 2.9165 0.5679 1.1435 4.3327 3.6578 3.106 -2.2046 -2.5731 -0.9547 0.0296 -0.9367 -1.6905 -3.3425 -4.4825 -3.8526 -3.9941 4.1616 1.0647 -0.9838 -0.6209 0.5834 0.2083 -1.166 -1.8573 -0.8966 0.4859 -1.3827 1.367 0.9236 0.8734 -0.501 0.0976 -2.8551 2.8454 1.8141 -1.0322 -1.815 -2.7036 -2.2447 0.3281 1.8815 1.1586 -3.2341 -3.0881 -3.4295 3.1135 3.273 3.3374 2.6061 1.3232 2.2647 -1.8811 -0.7061 0.5327 -0.3602 -1.0664 -1.9137 0.4769 1.1029 0.4382 0.2715 0.3182 0.0323 0.1624 1.2264 -0.0629 -0.1316 -0.9635 -0.0584 0.2299 -0.2347 2.1681 1.0506 1.0746 -0.5446 1.2756 0.7503 2.2519 0.9017 -0.8391 -0.3443 0.6941 -0.7781 0.8385 -0.951 -0.6266 0.727 -0.001 -1.9975 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00009EBA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 57.5955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18409727339808129965 10967382 1 18338507629702083955 11132069 177 18412538812636249289 11578080 2 17172604221302974076 11640471 11 17386866065255407324 12173636 292 18338227147026680397 12202030 40 16774077409736101486 12236239 1 17676199200209505424 12423570 1 12502175149098955418 12553582 1 18337953510497133971 13134695 92 15430577551130046076 13140716 1 17977100494441460619 13221675 6 18410011082843902179 13296908 3 17989204854115108881 13538477 17 18261109651689968666 14115302 16 18187644747050676102 14614273 12 18188191161606711749 15219456 202 17846777429737034328 15309172 13 18339930299127734785 15775835 57 18335143029320702232 16752209 62 18410006629036552215 16945 1 18336826484981545923 18186145 218 18201718405871425745 19868273 293 18261673684075446805 19868273 325 18410293657157913821 20510252 161 18272929423432624321 20645476 183 18113626659624939431 21197605 99 14082626198481546442 21501502 16 18264202526449173763 22802520 49 18202294592956160174 2334 1 17472696305294116875 23402539 116 18199731669826912156 23419403 2 17181603844229740164 23493267 7 17822303357100718419 23557571 272 18272650198923687944 23559900 14 18343304743827398484 23598291 2 17750510663903318858 2748010 2 17688864655022802163 350125 39 17977104556974295449 537710 114 18333730230462964975 7364860 26 18125714591766463122 77492 1 17603580854961797784 81228 2 18412832403721015889 9709674 26 18272646895893344638 9981440 41 17248943473208458460 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 346.95 5.87 2.56 1.07 0.48 0.2 0.29 -0.56 0.8 -1.88 -0.24 1.16 -0.09 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 747.859 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 193.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 -0.14 11 -0.14 13 -0.14 14 0.08 15 0.66 16 0.14 17 0.14 18 0.14 2 -0.53 3 -0.65 35 0.45 36 0.5 4 -0.57 5 0.34 7 0.14 8 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 15 anion 6 1 5 6 7 8 9 rings 6 8 9 10 11 13 14 rings 18 1 0 1 0 0 0 0 1 9