14667231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 8 9 9 10 10 10 11 11 12 12 6 8 13 7 7 8 9 7 10 14 11 12 15 16 17 18 13 19 13 20 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 6 1 7 10 14 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 3.3944 -0.075 -4.4213 1.9249 0.0275 2.4331 1.4689 -0.7621 -0.5586 3.3637 -2.1377 -1.9342 -2.7238 1.8698 0.0415 3.9729 4.0394 2.7889 -2.7553 -2.3773 -0.6114 -2.6525 0.4931 -0.6637 0.0654 0.6542 -0.0226 -1.0679 1.3312 1.6156 -0.9355 1.4637 0.3303 1.1809 2.2245 1.1052 2.1118 2.3913 -1.8184 2.4562 -1.3734 0.0288 -0.3762 1.4009 0.2346 -0.5533 0.4344 0.0406 0.2393 0.1662 -0.1483 0.0501 -0.1436 -1.3293 0.3932 0.9207 -0.5385 0.6836 -0.2994 0.0573 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00DFCDDF00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.3577 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18339933704899669518 12932764 1 18040996224081333756 13538477 17 18187355566971279730 14325111 11 18410855460254996201 14993402 34 18333453140331580013 15775835 57 18040715878833944372 16945 1 18339917126415454369 18186145 218 18410575067615416549 20201158 50 17846511300668007630 20361792 2 14404913466229098288 20510252 161 18272655653548335689 20559304 39 18189324685117408770 20645476 183 17894638088130114687 20645477 56 18338237179890941908 20645477 70 17703796898579031342 20871998 184 18055641869319048015 20871999 31 18197779006038117759 21501502 16 17979919315700237891 22802520 49 18200330886795644654 23402539 116 18270388499326449556 23463225 33 18262508178935767019 23552423 10 18121497947514937971 23557571 272 18125450962499653900 23559900 14 18272373105399201060 2748010 2 18122896788477575313 3060560 45 18408603630344768510 3071541 37 18262519174368601207 369184 2 11746932122360040492 4990 188 17988927743162658055 5084963 1 17988646246489577530 528886 8 18410287034418505361 53812653 8 18409727344334900537 6333449 129 18267866257943046472 633830 44 18272651221315977557 69090 78 18342738537381464094 7364860 26 18338510842575199570 8030462 33 18040438758917135568 81228 2 17977387457795921419 81539 233 18113893811154899071 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.27 6.2 1.99 0.95 1.35 0.96 -0.03 -2.03 -1.69 -0.21 0.11 -0.7 0.14 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 525.969 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 10 16 8 12 13 11 5 6 15 7 14 2 3 9 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.29 11 -0.15 12 -0.15 13 0.18 15 0.15 19 0.15 2 -0.18 20 0.15 3 -0.18 4 -0.57 5 0.09 6 0.35 7 0.42 8 0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 4 acceptor 6 5 8 9 11 12 13 rings 13 1 0 1 0 0 0 0 1 2