5281614 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 8 8 8 8 8 8 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 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 14 14 15 15 16 16 17 18 19 20 20 7 9 11 28 12 17 29 19 30 21 31 10 11 9 12 13 14 15 16 12 18 22 17 23 19 24 20 25 18 26 21 21 27 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 2 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 26 27 28 29 30 31 -0.5692 0.6458 -2.1177 -4.8887 4.4771 5.7181 0.2474 -2.5178 -1.9262 1.6804 -0.1957 -1.6559 -3.9075 -2.7219 2.4145 2.3036 -4.1098 -4.7012 3.771 3.66 4.3937 -4.386 -2.2634 1.9365 1.7449 -5.7818 4.1394 1.5689 -5.8224 5.2643 6.1615 -0.7563 2.7213 3.0029 -2.721 -0.7346 -0.9056 0.3635 0.6811 -0.5768 0.0303 1.6305 1.8729 0.8034 -1.7226 -0.1978 -0.0571 -1.6047 -0.3441 -0.5127 -0.3724 -0.6001 1.7759 -2.7057 -0.1324 0.1175 -0.2424 -0.4387 2.4278 -2.4547 -1.2665 -0.694 0.1221 -0.0118 -0.1517 0.0057 -2.024 0.4564 0.1177 -0.0467 0.0463 0.203 0.0232 -0.0657 -0.1224 0.0638 -0.9612 1.4481 -0.0114 -0.1042 -0.8806 1.5288 0.3645 -0.1956 0.1358 -1.9364 2.3644 -0.1633 2.5017 0.0506 -0.0542 -1.8245 -0.3809 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050974E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.3231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18197191691463025650 11046707 91 18409165524084290187 11370993 144 16916795041429104491 11543360 7 15574712534293567507 11552529 35 14619643787438718685 11796584 16 18053666872396607318 12236239 1 17676205732828356282 12363563 72 18338520845390468915 12553582 1 18335422383079402043 12788726 201 18187641337300532121 13140716 1 18339079393340139273 13288520 33 18410009940308579395 13862211 1 18410289242354007383 14386348 63 17917992754818192534 14790565 3 17763186834971878929 15196674 1 18337951294098693961 15961568 22 18336260267091762604 16752209 62 18261386724325207555 16945 1 18409726227938926049 17138139 8 17532082985083390723 17349148 13 17385719171601143218 17492 89 17907293605117387543 17804303 29 18412823599249003441 1813 80 18412549841927571013 18222031 100 18270677688170113671 19141452 34 17775002427494233167 193927 3 18341338906756936155 19862831 5 17530686498194398818 200 152 16588022381663776488 20028762 73 18057885956073817583 20374829 77 18410572903236631871 20871999 31 18337117786637799036 21033648 29 17131255892312039915 21033650 10 18046089085349049940 21065201 7 18341891827797866298 21267235 1 18335986445693298475 21728266 224 18188759570664201938 2297311 6 18412833473088575574 23175994 123 17346881152422268889 23366157 5 17897725602754440013 23402539 116 18408315575399129671 23557571 272 18272649000812649592 23559900 14 18413386519095611444 3004659 81 18040430018584867655 314173 85 18272092703678835857 335352 9 18409726267052334141 465052 167 18266466588748397503 474 4 17023763350005520324 5104073 3 18341336712149552321 573450 72 18187920621695786632 602551 16 18412824668690624378 67856867 119 18187367683775908276 7364860 26 18126285491440728585 7495541 125 18202279217511116160 77492 1 17531530876096207384 7970288 3 18337387253029349179 9709674 26 18199470952612142918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 10.64 2.28 1.08 3.76 1.07 -0.1 -6.17 -0.53 -2.96 -0.07 1.72 -0.2 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 888.737 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.16 10 0.03 11 0.09 12 0.47 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 31 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.05 8 0.09 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 15 16 19 20 21 rings 6 8 9 13 14 17 18 rings 21 0 0 0 0 0 0 0 1 211