PC-Compounds ::= { { id { id cid 4341222 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, element { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 14, 8, 10, 12, 8, 12, 13, 10, 12, 20, 8, 9, 10, 11, 19, 14, 15, 21, 22, 23, 16, 17, 24, 18, 25, 18, 26, 27 }, order { single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 8, lbottom 10, right 9, rtop 11, rbottom 19, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { -17999, 10, -4 }, { -1901, 10, -4 }, { 18086, 10, -4 }, { 44441, 10, -4 }, { 21305, 10, -4 }, { 30867, 10, -4 }, { 703, 10, -3 }, { 8098, 10, -4 }, { -5145, 10, -4 }, { 18856, 10, -4 }, { -17919, 10, -4 }, { 32991, 10, -4 }, { 22867, 10, -4 }, { -24617, 10, -4 }, { -23093, 10, -4 }, { -36704, 10, -4 }, { -3518, 10, -3 }, { -41985, 10, -4 }, { -6334, 10, -4 }, { 39242, 10, -4 }, { 33322, 10, -4 }, { 17239, 10, -4 }, { 18624, 10, -4 }, { -17918, 10, -4 }, { -42159, 10, -4 }, { -39292, 10, -4 }, { -51395, 10, -4 } }, y { { -8619, 10, -4 }, { 14614, 10, -4 }, { -28317, 10, -4 }, { 8792, 10, -4 }, { 12227, 10, -4 }, { -9377, 10, -4 }, { -7261, 10, -4 }, { 7475, 10, -4 }, { -12782, 10, -4 }, { -16148, 10, -4 }, { -5503, 10, -4 }, { 4325, 10, -4 }, { 26654, 10, -4 }, { -2959, 10, -4 }, { -1212, 10, -4 }, { 3999, 10, -4 }, { 5744, 10, -4 }, { 835, 10, -3 }, { -23524, 10, -4 }, { -15131, 10, -4 }, { 29788, 10, -4 }, { 31748, 10, -4 }, { 29558, 10, -4 }, { -3162, 10, -4 }, { 6128, 10, -4 }, { 9134, 10, -4 }, { 13768, 10, -4 } }, z { { -26101, 10, -4 }, { -306, 10, -4 }, { 3939, 10, -4 }, { -1346, 10, -4 }, { -568, 10, -4 }, { 131, 10, -3 }, { 1979, 10, -4 }, { 293, 10, -4 }, { 3026, 10, -4 }, { 254, 10, -3 }, { 2678, 10, -4 }, { -272, 10, -4 }, { -2141, 10, -4 }, { -9214, 10, -4 }, { 14835, 10, -4 }, { -8951, 10, -4 }, { 15097, 10, -4 }, { 3203, 10, -4 }, { 4287, 10, -4 }, { 1581, 10, -4 }, { -17, 10, -2 }, { 5748, 10, -4 }, { -11807, 10, -4 }, { 24195, 10, -4 }, { -1811, 10, -3 }, { 2456, 10, -3 }, { 3409, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00423DE600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 511721, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10980938 120 18409448068175717122", "11471102 20 18408040693392202154", "11543360 7 16128376042703349232", "11640471 11 17989210360490042281", "12236239 1 17989488502946502201", "13140716 1 18263927816241009968", "13538477 17 17489575784164858327", "13581323 91 14418132915666900163", "15219456 202 17967254174103315451", "15309172 13 18334580182488609691", "15653759 3 16805323301256882217", "15775835 57 18202566176754946481", "16752209 62 16844994793679585687", "16945 1 18408603651977834122", "17844478 74 17458347416342259805", "1813 80 17768819667263395222", "18186145 218 18339650048143051404", "18219364 16 18114178678664851315", "19049666 15 17314781898133602995", "19784866 34 18409448132979917696", "20645476 183 17988918985956781551", "20645477 70 18335977562946757638", "21486144 27 18113616798401042279", "21639500 275 18336816571917334830", "23175994 123 17972320607694051675", "23402539 116 16056879118128514393", "23557571 272 15912177980164329803", "23559900 14 16081649942107036458", "23598291 2 18059286552954833583", "25 1 18334010601269200554", "2748010 2 18047197629013331466", "34934 24 18272650134240761040", "350125 39 17975425916140277602", "474 4 18410855507494374880", "602551 16 15792312482389377041", "633830 44 18341901843809482316", "77492 1 17917425398291674539", "81228 2 16893677577637786522", "8272917 22 18268155271030583627", "90525 40 17703791440018658239", "9981440 41 16836260496393989016" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3488, 10, -1 }, { 708, 10, -2 }, { 207, 10, -2 }, { 15, 10, -1 }, { 62, 10, -2 }, { 5, 10, -2 }, { 78, 10, -2 }, { -223, 10, -2 }, { -25, 10, -2 }, { 184, 10, -2 }, { 4, 10, -2 }, { -17, 10, -1 }, { 45, 10, -2 }, { -116, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 739416, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1986, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.11", "10 0.62", "11 0.03", "12 0.69", "13 0.3", "14 0.11", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.15", "2 -0.57", "20 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.42", "6 -0.49", "7 0.03", "8 0.62", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 11 14 15 16 17 18 rings", "6 5 6 7 8 10 12 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }