3136298 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 8 8 8 7 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 1 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 17 18 19 19 19 14 31 14 18 7 11 26 6 7 8 20 9 10 21 14 22 12 23 24 11 13 12 25 15 27 16 28 17 29 17 18 30 19 32 33 34 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 5 6 7 8 20 3 1 6 5 9 10 21 3 1 7 4 5 14 22 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 -4.5599 -3.8961 5.0754 -1.297 -2.0244 -0.5598 -2.2505 -2.3477 0.459 -0.4571 0.0485 -1.4287 1.8312 -3.6315 1.023 2.7851 2.3808 4.2002 4.6495 -2.6662 -0.4452 -2.1363 -2.1362 -3.3954 0.3246 -1.5265 -1.525 2.1211 0.7273 3.1021 -5.4738 4.2676 4.3235 5.7431 -0.3189 -1.8129 -0.8755 -1.3777 0.9056 1.3281 -0.5892 1.445 0.2664 2.5572 -1.021 2.6159 0.5652 -0.9911 -1.9518 -0.3806 -1.6359 -0.0521 1.3232 1.4568 1.5812 -0.8422 0.7276 1.7539 3.2978 -2.3375 3.3984 1.555 -2.943 -2.3899 -0.5686 2.1009 1.4884 1.369 -0.9403 0.648 0.2546 0.127 -0.4179 -0.6896 -0.6259 0.9896 -0.3217 0.173 0.0803 1.0894 -0.3883 -0.2167 0.4743 -0.0169 0.4233 -0.0801 -0.5621 -1.1241 -1.7505 -1.6882 1.7889 1.0577 0.0755 0.3605 1.8276 -0.7299 0.8116 0.7271 -0.6861 0.1044 -1.5922 -0.5431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002FDB2A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18337670819770398084 108231 29 18338797943610648481 10906281 52 18270973358324688165 10967382 1 18265615557878281380 11112241 14 16768715254884317544 11680986 33 17977383064154790017 12788726 201 17914605069615752025 13027679 85 18339922727079461389 13032168 30 18408327687196231818 13140716 1 18122349244044701091 14178342 30 18122049919705771058 14787075 74 18191023602291531758 15196674 1 18407759240059146108 15442244 35 18049440345082429746 16945 1 17833831568929737823 17349148 13 18040433287519210082 200 152 18410287021486241207 20449540 30 18335979757690857333 20510252 161 18342740693470877416 21029758 11 18341608265424955605 21267235 1 18408892836168003742 21501502 16 18267583494681979346 2297311 6 18272945920565213630 23236772 104 18336829693195424625 23388829 49 18409173198964300181 23402539 116 18201430398265230359 23557571 272 18131358483751409230 23558518 356 18192441766001206770 23559900 14 18268139852245813966 23566358 27 18122641456714088070 2871803 45 18335133185434969030 312423 11 18336273332186403062 3312278 4 18408319969503958303 34934 24 18410285917859286487 474 4 17604437418065958332 5104073 3 18339921524688845586 537710 114 18335142041536214212 7097593 13 17612585631929421994 9709674 26 18340211778384101438 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.42 8.03 2.47 0.89 5.01 0.92 0.05 -1.74 -0.71 -0.96 0.65 -0.39 0.2 -0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 807.688 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 2 27 17 11 4 24 20 10 14 8 5 13 26 3 15 18 25 6 21 23 9 19 7 16 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.65 10 -0.29 11 0.1 12 -0.29 13 -0.15 14 0.66 15 -0.15 16 0.09 17 -0.15 18 0.42 19 0.06 2 -0.57 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.5 4 -0.87 6 0.28 7 0.43 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 1 2 14 anion 5 5 6 8 10 12 rings 6 4 5 6 7 9 11 rings 6 9 11 13 15 16 17 rings 19 3 0 3 0 0 0 0 1 9