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-1.008 0.3576 0.1855 -1.1705 0.9431 -0.5064 1.1811 -0.2547 0.5872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB56400000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.673 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18342746187193355518 11049842 53 18047503078039099110 11443803 9 17559089010134499989 11552529 35 18263638635950850306 12107183 9 18118113681042928130 12422481 6 17241612706150314315 12597179 24 18201158728851700599 12633257 1 18334573508236285580 12788726 201 18119830229020546399 12988421 55 18194966232489379529 13004483 165 18124318470082412143 13103583 49 18333447634441878372 13540713 4 17702404899668101951 13560911 23 18339348756477589056 13583140 156 17846212289160706338 13726171 33 18127999561839941872 14068700 675 18191863646624385103 14565420 104 17695650467518230513 14844126 61 18335988670449525923 14856354 85 18338524139598697974 14950920 106 18336255830110191380 15250474 111 18187638137713582514 15513586 35 17914334829619659153 15799311 1 18260274023586588494 15842332 3 17678763303953405837 16994733 274 16629402429547154025 17780758 139 18335415815578787431 17857418 61 17749660900793191190 17980427 26 17765145069728331157 19246450 95 17613417966764018504 21033648 29 18124893265482016485 21304303 282 18339632340699655543 21315759 148 18271530883745405854 21401589 2 17987528013711684721 21814621 53 18131345307535907890 23522609 53 17823157704292027988 23559900 14 17974842075961677197 3633792 109 18043793330829339599 3663271 9 18335134311486638024 376196 1 17342106896957221077 4073 2 18412548704610667478 4144715 1 18341059566494769344 4616759 239 18341036515579424712 4938544 92 18411698789947427144 497634 4 18114737239399177422 5028188 123 18334867130582867646 5104073 3 18337093649860482216 563151 248 18114751438492674907 5924683 9 18334853960947580135 6009941 240 18272651212989455674 7288768 16 17558572230910751761 9981440 41 17703225118568578983 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 590.35 15.84 4.5 1.7 25.39 1.11 0.56 -2.09 -5.46 -11.75 -1.9 0.65 -0.23 -2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1286.873 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.3 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 3 39 61 55 24 45 51 5 38 36 48 49 31 20 14 32 41 33 23 35 60 8 40 43 57 6 11 56 47 18 19 15 22 58 29 9 7 52 50 44 1 21 34 53 13 59 28 37 27 16 25 10 42 54 2 17 26 46 12 4 30 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.34 10 0.37 11 0.3 12 0.3 13 0.1 14 0.71 15 -0.14 16 -0.24 17 -0.15 18 -0.14 19 0.17 2 -0.34 20 0.14 21 -0.15 22 -0.15 23 0.01 24 0.14 25 0.05 26 1.2 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.27 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 0.03 8 -0.57 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 4 acceptor 1 5 cation 1 7 donor 3 7 8 23 cation 5 7 8 16 19 23 rings 6 13 15 17 18 21 22 rings 6 25 27 28 29 30 31 rings 6 5 6 9 10 11 12 rings 31 0 0 0 0 0 0 0 1 4