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17189776544629569623 21033648 29 18340760456161737592 21133410 171 17403964614131316542 23559900 14 18127126609900131656 255183 313 18269013006027144587 3298306 158 18196929981124080460 4015057 19 17203314629455489856 4280585 95 17905033004625179312 5085150 59 18271797970639826854 508706 21 18341898532479530342 5265222 85 18337969938836731852 5309563 4 17549547757208368422 613672 6 17477462666452025726 6669772 16 18270403759002439158 6700243 42 17478656663407453166 70251023 43 17183628130925448227 9709674 26 18127972121219066784 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 614.26 10.08 7.03 1.25 16.03 9.47 -0.04 -5.39 2.27 -8.74 1.84 0.2 -0.83 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1332.787 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 6 14 3 18 15 5 11 17 12 13 4 16 9 8 10 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.57 10 0.22 11 0.22 12 -0.16 13 0.3 14 -0.33 15 0.48 17 0.57 18 -0.15 19 0.06 2 -0.68 20 0.28 21 0.57 22 -0.15 23 0.26 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.56 30 0.06 31 0.08 32 0.28 4 -0.57 43 0.15 5 -0.36 51 0.15 52 0.15 6 -0.51 60 0.4 7 -0.66 8 0.05 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 4 6 9 10 11 rings 5 8 12 14 16 18 rings 6 16 18 22 26 27 31 rings 6 3 19 24 25 28 29 rings 6 7 9 12 13 14 15 rings 32 1 1 0 0 0 0 0 1 1