70640589 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 7 7 7 7 7 7 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 20 12 13 11 18 14 33 12 15 16 10 27 28 16 17 15 20 19 20 19 35 36 11 13 22 12 21 23 14 24 25 26 17 29 19 30 31 32 34 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 10 5 11 13 22 1 1 11 2 12 10 21 2 1 12 1 4 11 23 3 1 13 1 10 14 24 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 -1.8776 -2.0811 -4.1203 0.3797 -3.7625 1.7457 2.0059 4.2787 4.7574 -2.6747 -1.5639 -0.9091 -3.0968 -3.7886 1.6433 0.4931 2.4754 -1.0932 3.8405 3.3479 -0.8804 -2.2347 -0.6418 -3.7281 -3.1245 -4.7072 -4.4532 -3.4086 -0.3639 -0.2404 -0.7593 -1.5421 -4.558 3.7341 4.433 5.7444 0.6676 -2.3493 2.3549 0.343 -0.9018 1.876 -1.3314 -0.6281 1.4621 -0.222 -1.1403 -0.3182 0.4719 1.8073 -0.1581 1.566 0.8072 -3.3675 0.5391 -1.4782 -1.38 0.5186 -0.9094 -0.1791 2.5168 1.6931 -0.2221 -1.3639 2.1846 -3.0779 -3.612 -4.2641 3.2078 -2.4025 2.3337 1.2441 -1.0131 -0.0301 -1.3306 -0.1534 1.6954 0.7145 -0.8261 -0.2823 0.78 1.0144 0.5262 -0.5898 -0.2744 -0.065 -0.2861 0.4527 0.258 -0.0592 0.2481 -0.7791 1.3508 1.6953 -1.4724 -0.8937 0.4393 0.5181 2.0097 2.5317 0.6809 -0.6782 0.954 -0.4956 -1.1677 -1.1954 1.1765 0.7613 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435E3CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.3692 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.656 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18340484559982715568 1100329 8 16464460059482238441 11471102 20 18202276975295756668 12077114 3 18335137592213852353 12236239 1 16415480437285791349 12251169 10 18270691989936345259 12382932 28 18272091625631780874 12500047 106 18410849979865969156 12507560 40 18410860966381905761 12730499 353 18192150392084961765 13140716 1 17984985049147930392 13296908 3 18409171012941750666 13464514 151 17906172846175108821 13544592 145 18268154167134285766 13675066 3 18408327691675899512 14115302 16 18335433330887573948 15219456 202 18411983567933122140 15375358 24 18342451526397760428 15653759 3 18187651318435015505 16945 1 18271815639480739208 18186145 218 18272379624415647391 18219364 16 18341059540382093843 19049666 15 18337677399480544579 200 152 17060330799778036821 20279233 1 18412544318826286788 20645477 56 18410293644289057169 20645477 70 17988640740578861918 21033648 29 18340759386614186417 21501502 16 18123477347369778658 21521239 73 18128797682979831061 23559900 14 18341894048812987910 25 1 18193272988708065197 2748010 2 18337401452374780727 3084891 72 18268705009152691705 34934 24 18341886390522126824 5104073 3 18410293592812513568 633830 44 17915465995593580413 69090 78 18341896324713384923 74978 22 18341048600773161256 81228 2 18044371871398318371 8809292 202 18411423925268315370 9709674 26 18343584074782290630 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 364.1 8.24 2.65 1.05 3 1.45 -0.09 -2.88 -0.35 -1.47 0.18 -0.72 -0.1 1.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.385 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 11 27 26 29 9 32 25 18 7 24 21 19 14 30 4 12 33 34 2 31 5 23 22 28 15 13 8 16 6 35 3 10 20 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.56 10 0.27 11 0.28 12 0.54 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.28 19 0.41 2 -0.56 20 0.47 27 0.36 28 0.36 29 0.15 3 -0.68 33 0.4 34 0.15 35 0.4 36 0.4 4 0.05 5 -0.99 6 -0.57 7 -0.57 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 9 cation 1 9 donor 3 4 6 16 cation 3 4 7 15 cation 3 7 8 20 cation 5 1 10 11 12 13 rings 5 4 6 15 16 17 rings 6 7 8 15 17 19 20 rings 20 4 3 1 0 0 0 0 1 3