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-0.2844 -2.3347 -2.496 -2.3801 2.3558 0.5686 -1.0554 0.8424 1.8474 1.0175 0.322 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A2B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762618391665660670 10906281 52 18114760299368726464 11089746 13 17846774130817328008 11132069 177 18408610279017471775 11578080 2 16952234427581237598 12107183 9 17766002692602145321 12236239 1 17775563122241235423 12403814 3 17821727260737629173 12422481 6 18186793660984983540 12633257 1 17023184976185819186 12788726 201 17274828986970003841 13073987 5 18340773654969621609 13140716 1 18267304429097603680 13224815 77 18409169934577924726 13533116 47 18342734070610480651 13583140 156 18130786810761653219 13675066 3 17967819348907733851 14178342 30 18337394971016092291 14223421 5 18336824183084758110 14341114 176 18409733932972923282 14739800 52 17560787819670145450 14790565 3 18121226634652863564 15163728 17 15409511879041513865 15196674 1 18410856598336894642 15375358 24 18408325488521070475 15788980 27 17385438855896609749 15840311 113 18125169234806460945 1601671 61 18410293627420261796 16945 1 18411422786711325710 17349148 13 17967250936014478740 1813 80 16950570947617744926 19591789 44 18050846912358884082 19784866 9 18412262852655775754 200 152 18273490195985091895 20511986 3 18201422658892151793 20715895 44 18192991522432474533 21033648 29 18115567323212663244 21267235 1 18338243755206323214 21421861 104 18115301173142949682 21452121 103 18411418376006837418 21859007 373 17315340437435433933 22182313 1 17822844265165834910 23402539 116 18201431527889010860 23559900 14 18340205185493296314 26918003 58 17822009826050652257 296302 2 18202565081290372663 335352 9 18410855452287573718 34797466 226 15554168185013761009 34934 24 18412541011680662103 350125 39 18337394846962927860 3545911 37 18408603656146226894 3633792 109 18338507540103967253 3680242 22 18336264548766877562 4340502 62 18260554420262380803 474 4 18411981394753484560 5104073 3 18335991878673934795 59755656 215 18409452458207300302 633830 44 18201722911714099692 7364860 26 18340488872657518518 7495541 125 13407086911014122940 9709674 26 18408046203740888579 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.75 11.33 2.61 1.15 1.24 1.5 -0.28 -3.34 2.64 -1.71 0.2 0.41 -0.25 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.729 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.14 13 0.14 16 -0.29 17 -0.14 19 0.45 2 -0.68 21 0.14 22 0.06 23 -0.14 24 0.06 25 0.49 3 -0.57 4 -0.57 40 0.15 46 0.4 49 0.15 7 0.14 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 11 14 rings 6 13 17 18 22 23 25 rings 6 5 6 7 8 10 12 rings 6 7 8 13 16 17 21 rings 25 6 6 0 0 0 0 0 1 4