10639 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 8 8 8 8 8 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 12 12 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 13 29 10 11 15 30 18 21 7 11 12 10 13 9 10 15 11 16 14 22 17 17 20 19 18 23 24 19 25 26 27 28 31 32 33 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 2 1 1 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 -2.9175 -0.356 -0.2047 2.2007 4.6291 -1.5336 -1.573 0.9721 1.0114 -0.3216 -0.24 -2.7269 -2.8058 -3.9532 2.1654 2.2441 -3.9925 3.431 3.3918 -5.2243 5.8035 -2.7103 2.2954 -4.9476 4.2878 -5.5261 -5.1089 -6.0318 -2.0435 3.1229 6.6631 5.8759 5.8758 -2.5769 -2.5628 2.7791 -2.7212 1.3464 0.8418 -0.5542 -0.626 0.7699 -1.3391 1.5548 1.5739 -1.218 0.9086 -1.3582 1.4336 -0.4844 0.7002 -0.6927 1.689 0.5364 2.6612 2.5197 -1.0046 -1.3046 1.9157 2.6298 1.1319 -2.9945 -3.029 1.2148 -0.0683 -0.0694 0.0012 0.0011 0.0002 -0.0008 0.0008 0.0001 -0.0002 -0.0002 0 -0.0003 0.0002 0.0002 -0.0003 0 -0.0005 0 -0.0003 -0.0003 -0.0006 -0.0006 0.0003 0.0023 0.0004 0.0016 -0.0008 1.0267 -0.5493 -0.488 0.0015 -0.001 0.0008 -0.9101 0.91 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000298F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.639 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17401769017668556710 10493431 412 18340494383184858009 10498660 4 18410859849875044732 10616163 171 18411420656460625583 10967382 1 18338798914099203335 11132069 177 18410291415026807793 11471102 20 18411134697432329012 12011746 2 18412824689780423516 12236239 1 17822009830936488980 12403259 415 18129943511255637720 12403814 3 17603580824934223181 12788726 201 17417254204325920353 12838862 33 18338497690979507861 13132413 78 18340487858554463965 13140716 1 18336829680400654843 13214271 11 18341893021534952695 138480 1 17690279313591270723 14790565 3 18337679731817416420 15196674 1 18410855451548945607 15442244 35 18194964028590310322 15536298 74 18342459201441008382 1601671 61 18410292510417794824 16087824 20 18412260667646797239 16945 1 18122344846272203939 19591789 44 18195246839391351784 19784866 170 18408887334530831088 200 152 17989203763256699741 20510252 161 18271808973491354392 20642791 178 18115881860852867452 20739085 24 17976569133893938513 21267235 1 18337962297435738571 21279426 13 18340491063053611198 21421861 104 17897155836966962730 22182313 1 18270704024487781103 2334 1 18410856585641896803 23366157 5 18041847186695807042 23402539 116 18342733048561050348 23402655 69 18343299253867553861 23463225 33 18409166584513924853 23557571 272 18272660090033014558 23559900 14 18342176636033169494 2748010 2 18411140229582347327 335352 9 18410856512864752086 34934 24 18410570669626739115 350125 39 18266182906331933457 3545911 37 18411139125612254317 4214541 1 18410574006626560449 474 4 17822015341152553164 5104073 3 18409448076697015810 58051976 378 18412545388305175436 59755656 215 18340210692094518198 7364860 26 18269556048876174774 7832392 63 18411979174197493559 9709674 26 18411986861941377974 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.82 9.42 2.67 0.59 3.18 0.91 0 -3.18 0 -0.66 0 -0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 906.006 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.53 10 0.4 11 0.4 12 -0.15 13 0.08 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.14 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.36 6 0.09 7 0.09 8 0.09 9 0.09 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 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 6 7 12 13 14 17 rings 6 6 7 8 9 10 11 rings 6 8 9 15 16 18 19 rings 21 0 0 0 0 0 0 0 1 57