PC-Compounds ::= { { id { id cid 2261569 }, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 17, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 30, 26, 29, 25, 31, 15, 18, 19, 11, 11, 14, 15, 18, 18, 19, 35, 17, 15, 16, 19, 16, 17, 20, 21, 22, 33, 24, 23, 34, 27, 36, 28, 37, 25, 25, 38, 27, 28, 39, 40, 32, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 15, lbottom 19, right 16, rtop 33, rbottom 13, parity opposite, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 55702, 10, -4 }, { -74328, 10, -4 }, { 68232, 10, -4 }, { -13515, 10, -4 }, { -24443, 10, -4 }, { 19543, 10, -4 }, { 32438, 10, -4 }, { 13946, 10, -4 }, { -19984, 10, -4 }, { -2792, 10, -4 }, { 26295, 10, -4 }, { 3527, 10, -4 }, { 2744, 10, -3 }, { -34086, 10, 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}, { 4756, 10, -4 }, { 13045, 10, -4 }, { -14692, 10, -4 }, { -10728, 10, -4 }, { -5672, 10, -4 }, { 6924, 10, -4 }, { -14802, 10, -4 }, { -659, 10, -3 }, { 12126, 10, -4 }, { 2309, 10, -4 }, { -1309, 10, -4 }, { 8677, 10, -4 }, { -13049, 10, -4 }, { 13766, 10, -4 }, { -2879, 10, -3 }, { 9125, 10, -4 }, { 13562, 10, -4 }, { 11265, 10, -4 }, { -12642, 10, -4 }, { -22624, 10, -4 }, { 15347, 10, -4 }, { -24481, 10, -4 }, { 18891, 10, -4 }, { 17918, 10, -4 }, { -20938, 10, -4 }, { 20049, 10, -4 }, { 18063, 10, -4 }, { -33385, 10, -4 }, { -27575, 10, -4 }, { -35371, 10, -4 }, { 19809, 10, -4 }, { 5952, 10, -4 }, { 7392, 10, -4 }, { 23666, 10, -4 }, { 7389, 10, -4 }, { 9161, 10, -4 } }, z { { -16297, 10, -4 }, { -7617, 10, -4 }, { 1052, 10, -4 }, { -15749, 10, -4 }, { 22578, 10, -4 }, { 12805, 10, -4 }, { 17709, 10, -4 }, { 8072, 10, -4 }, { 3276, 10, -4 }, { 16372, 10, -4 }, { 1, 10, 0 }, { -1317, 10, -4 }, { -5505, 10, -4 }, { 455, 10, -4 }, { -5338, 10, -4 }, { -8095, 10, -4 }, { 3181, 10, -4 }, { 14428, 10, -4 }, { 9743, 10, -4 }, { -12051, 10, -4 }, { -5608, 10, -4 }, { 3855, 10, -4 }, { -9867, 10, -4 }, { 5365, 10, -4 }, { -1159, 10, -4 }, { -4952, 10, -4 }, { -8324, 10, -4 }, { 1137, 10, -4 }, { -7494, 10, -4 }, { -9697, 10, -4 }, { -7554, 10, -4 }, { -3403, 10, -4 }, { -16417, 10, -4 }, { -1887, 10, -3 }, { 24187, 10, -4 }, { -7724, 10, -4 }, { 777, 10, -3 }, { 12093, 10, -4 }, { -13164, 10, -4 }, { 3605, 10, -4 }, { -262, 10, -4 }, { -17524, 10, -4 }, { -8158, 10, -4 }, { -103, 10, -4 }, { -16052, 10, -4 }, { -6599, 10, -4 }, { -17958, 10, -4 }, { -4576, 10, -4 }, { -3304, 10, -4 }, { -10299, 10, -4 }, { 6559, 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 "0022824100000001" }, { 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 { 1510314, 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 { 66065, 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 { "10165383 225 17822008700769090604", "11135609 127 17417518224603200729", "11796584 16 17895199943621243410", "12107698 1 18131913749956220457", "12166972 35 16630528444826925240", "12236239 1 16128384778914599726", "12741549 16 18408877431239223140", "12838862 33 17531513348698624317", "13533116 47 16056888992427263574", "13782708 43 18337118980829254699", "13914758 101 17988929925264656513", "14170010 4 17917990603403743048", "14294032 229 17096645401575812613", "15183329 4 18273217482240570147", "15419008 47 18409163312045277813", "15475509 8 17676776387589285751", "18335252 114 18130498670275644293", "18608769 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version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "39", "1 -0.36", "10 -0.49", "11 0.91", "12 0.03", "13 0.03", "14 0.12", "15 0.62", "16 -0.18", "17 0.13", "18 0.69", "19 0.62", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "33 0.15", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.52", "9 -0.24" } }, { 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 { 74, 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 { "13", "1 1 acceptor", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 13 17 20 23 24 25 rings", "6 14 21 22 26 27 28 rings", "6 9 10 12 15 18 19 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }