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-0.4994 -0.7356 -1.8692 1.8992 2.1858 1.5935 -0.3319 2.4117 -0.2596 -1.8368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04631BA100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.5595 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335134285078614835 10366900 7 18409449184935760107 10498660 4 18410854330694382788 10616163 171 18409169909045790191 10646746 165 18342736334036873802 10863032 1 18411412878206118474 10948715 1 17386020484973777792 10967382 1 18338795620007168739 11132069 177 18335695031407689416 116883 192 17978227158404212078 12011746 2 18411417289195417406 12236239 1 17894631436016563692 12403259 415 18413383242056702665 12422481 6 18045761426578722610 12553582 1 18409170991403942001 12633257 1 18129375999519226225 13140716 1 18339932631036792921 13224815 77 18261675960439716819 14178342 30 18341888602219340131 14223421 5 18341325600568081289 14790565 3 18337112379870520340 15196674 1 18337387141179896383 1601671 61 18412546475031816014 16752209 62 18409445895127902743 16945 1 18341892939872720577 17349148 13 18340190943587009911 1813 80 17241875498837186202 18186145 218 18131068221250700385 19862831 5 18412268358445360887 200 152 18059853974274846495 20600515 1 18130804338555473108 20691752 17 18113612430203303937 20715895 44 17610606532711742589 20739085 24 17690314545603424753 20905425 154 18196935457344656462 21267235 1 18410581694934693863 21421861 104 17754455655652106658 22393880 68 18342734122208097815 2334 1 18050289464016040793 23402539 116 18341328899087179580 23419403 2 17539648506124926784 23493267 7 17603876610477947128 23557571 272 17060622196519299195 23559900 14 18341887532456290249 2748010 2 18120942973067813505 296302 2 14996292413498553966 3060560 45 18201997746339197582 3286 77 17704352186500797568 34934 24 18335980865818318977 350125 39 18339369681288683899 474 4 17676489449409074559 484985 159 14324190461980974340 5104073 3 18410852127397376707 74978 22 18338238283586435913 9709674 26 18412542085723556311 9981440 41 17328299654784249864 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 485.14 7.8 2.59 1.38 2.8 0.07 0.2 0.06 -1.35 0.11 -0.09 -0.47 -0.21 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1058.476 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 258.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.68 10 0.28 11 0.28 13 0.06 14 0.14 16 0.45 17 0.49 18 0.06 2 -0.68 20 -0.12 21 0.06 22 0.45 25 -0.3 3 -0.57 4 -0.57 48 0.4 49 0.4 5 -0.57 50 0.15 51 0.15 6 0.06 8 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 13 23 24 hydrophobe 6 6 7 8 9 10 12 rings 6 7 9 13 15 21 22 rings 8 6 8 11 14 16 17 18 20 rings 25 7 7 0 0 0 0 0 1 4