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-1.7709 -0.9006 -0.4221 -1.316 -2.0527 -0.5152 2.4473 2.7258 0.2932 -0.8837 -0.0505 -0.7726 1.5248 1.5893 -2.4498 1.668 -2.558 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04078DDC00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.3438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.965 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18046609136441599715 10462674 125 16336899612738510678 10483366 6 18268689673053768645 10928967 22 18123487221547032775 11014199 57 18339078293095385679 11136131 41 18190165967002282080 12174731 88 18118395147208216450 12559416 138 18199175364753466230 12633257 1 18271259265195990933 12655387 17 18337408123314189747 12977781 61 17839986897659390873 14114206 34 17022901207623252160 14279260 333 17462009765464371618 14428016 347 18270672203233028983 14429380 30 18263643025512915714 14844126 61 18337388232328469329 150020 26 16986349055911977071 152267 14 18411419505298250111 15274700 34 18340217379801923799 15320294 125 17608375640413335418 15927050 60 16538482484910412197 16110190 28 18340213985875692808 16728300 4 17535187744475168883 17492 89 18337392741775149827 19315092 285 17129011974159234883 20621476 51 18412824724414292881 20775530 9 18199757010350346773 21133410 52 17477473670764503628 21315759 227 17603874454483655194 21458453 9 17985801905136696600 21585480 29 18270664468513750762 229767 44 18197221338925924017 3383291 50 18339922598662809953 437795 96 17982451499401162390 5080951 261 17244122840475006300 5309563 4 17764594617939492189 56633871 153 18411425024948566691 6034566 193 9799426541698866275 6431902 208 18335978757432676962 6823239 73 17558022599070705580 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 553.8 13.02 5.72 1.46 10.48 0.19 -0.11 10.1 -4.28 -2.92 1.28 -0.99 0.31 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1192.693 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.1 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 21 16 9 7 29 13 47 52 6 4 34 46 74 48 67 19 3 41 63 8 33 28 38 17 57 56 20 36 39 45 71 18 66 72 11 14 62 49 31 60 64 53 24 58 12 75 32 44 27 22 40 37 54 25 70 26 55 59 43 50 1 65 42 35 10 23 15 30 5 68 73 51 61 69 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.28 11 0.28 14 0.27 15 0.27 16 0.14 17 0.14 18 -0.14 19 -0.14 2 -0.19 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.19 28 -0.15 29 -0.15 3 -0.36 4 -0.36 46 0.36 47 0.4 48 0.4 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.68 7 -0.9 8 0.28 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 7 donor 6 18 20 22 24 26 28 rings 6 19 21 23 25 27 29 rings 6 3 8 12 16 18 20 rings 6 4 9 13 17 19 21 rings 29 4 2 2 0 0 0 0 1 1