PC-Compounds ::= { { id { id cid 1847781 }, 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 }, element { 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 17, 23, 47, 7, 9, 11, 6, 16, 20, 17, 39, 8, 14, 10, 12, 10, 15, 29, 18, 19, 13, 30, 16, 17, 31, 32, 33, 34, 35, 36, 21, 37, 22, 38, 24, 25, 23, 40, 23, 41, 26, 42, 27, 43, 28, 44, 28, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 30, right 13, rtop 16, rbottom 17, parity same, 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 }, conformers { { x { { 12526, 10, -4 }, { 30454, 10, -4 }, { -69168, 10, -4 }, { -25443, 10, -4 }, { 33973, 10, -4 }, { 39006, 10, -4 }, { -15481, 10, -4 }, { -642, 10, -3 }, { -22673, 10, -4 }, { -10971, 10, -4 }, { -36369, 10, -4 }, { 5212, 10, -4 }, { 17315, 10, -4 }, { -15577, 10, -4 }, { -3145, 10, -3 }, { 20346, 10, -4 }, { 29422, 10, -4 }, { -48191, 10, -4 }, { -35567, 10, -4 }, { 41382, 10, -4 }, { -59213, 10, -4 }, { -46588, 10, -4 }, { -58412, 10, -4 }, { 3536, 10, -3 }, { 5496, 10, -3 }, { 42815, 10, -4 }, { 62413, 10, -4 }, { 56339, 10, -4 }, { -625, 10, -3 }, { 4179, 10, -4 }, { -14938, 10, -4 }, { -247, 10, -2 }, { -7112, 10, -4 }, { -41507, 10, -4 }, { -32207, 10, -4 }, { -27492, 10, -4 }, { -48966, 10, -4 }, { -26417, 10, -4 }, { 48683, 10, -4 }, { -68366, 10, -4 }, { -45902, 10, -4 }, { 24988, 10, -4 }, { 60136, 10, -4 }, { 38102, 10, -4 }, { 72946, 10, -4 }, { 62145, 10, -4 }, { -76466, 10, -4 } }, y { { 3969, 10, -4 }, { -36676, 10, -4 }, { 23871, 10, -4 }, { -611, 10, -3 }, { -297, 10, -3 }, { -15148, 10, -4 }, { -10854, 10, -4 }, { -17837, 10, -4 }, { -10091, 10, -4 }, { -17356, 10, -4 }, { 1382, 10, -4 }, { -2423, 10, -3 }, { -18398, 10, -4 }, { -8232, 10, -4 }, { -6624, 10, -4 }, { -4267, 10, -4 }, { -25115, 10, -4 }, { -4984, 10, -4 }, { 15307, 10, -4 }, { 8645, 10, -4 }, { 2574, 10, -4 }, { 22864, 10, -4 }, { 16498, 10, -4 }, { 20282, 10, -4 }, { 886, 10, -3 }, { 31975, 10, -4 }, { 20554, 10, -4 }, { 32111, 10, -4 }, { -21806, 10, -4 }, { -34702, 10, -4 }, { 2509, 10, -4 }, { -12132, 10, -4 }, { -12997, 10, -4 }, { -1072, 10, -3 }, { 4228, 10, -4 }, { -10722, 10, -4 }, { -15829, 10, -4 }, { 20409, 10, -4 }, { -1617, 10, -3 }, { -2508, 10, -4 }, { 33708, 10, -4 }, { 21128, 10, -4 }, { 137, 10, -4 }, { 40985, 10, -4 }, { 20669, 10, -4 }, { 41215, 10, -4 }, { 17849, 10, -4 } }, z { { -5472, 10, -4 }, { 10919, 10, -4 }, { 11366, 10, -4 }, { -4494, 10, -4 }, { 2, 10, -1 }, { 6827, 10, -4 }, { 3785, 10, -4 }, { -3887, 10, -4 }, { -17409, 10, -4 }, { -17296, 10, -4 }, { -528, 10, -4 }, { 925, 10, -4 }, { 2265, 10, -4 }, { 18369, 10, -4 }, { -28801, 10, -4 }, { -1084, 10, -4 }, { 7293, 10, -4 }, { 3245, 10, -4 }, { -304, 10, -4 }, { 497, 10, -4 }, { 7241, 10, -4 }, { 3694, 10, -4 }, { 7468, 10, -4 }, { -4424, 10, -4 }, { 389, 10, -3 }, { -5933, 10, -4 }, { 2382, 10, -4 }, { -2531, 10, -4 }, { -25956, 10, -4 }, { 3679, 10, -4 }, { 20398, 10, -4 }, { 23001, 10, -4 }, { 23414, 10, -4 }, { -27419, 10, -4 }, { -30034, 10, -4 }, { -38156, 10, -4 }, { 312, 10, -3 }, { -3218, 10, -4 }, { 9579, 10, -4 }, { 10156, 10, -4 }, { 3848, 10, -4 }, { -731, 10, -3 }, { 775, 10, -3 }, { -9757, 10, -4 }, { 5029, 10, -4 }, { -3706, 10, -4 }, { 1362, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001C31E500000002" }, { 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 { 1034352, 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 { 45672, 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 { 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urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54368, 10, -2 }, { 155, 10, -1 }, { 37, 10, -1 }, { 148, 10, -2 }, { 163, 10, -2 }, { 34, 10, -2 }, { 89, 10, -2 }, { 1571, 10, -2 }, { -333, 10, -2 }, { -375, 10, -2 }, { -53, 10, -2 }, { 172, 10, -2 }, { -61, 10, -2 }, { -262, 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 { 1206371, 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 { 2931, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 4, 1, 3 } } } } }, 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 { "41", "1 -0.57", "10 -0.15", "11 -0.02", "12 -0.1", "13 0.03", "14 0.18", "15 0.18", "16 0.62", "17 0.62", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.15", "3 -0.53", "30 0.15", "37 0.15", "38 0.15", "39 0.37", "4 0.33", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "5 -0.18", "6 -0.43", "7 -0.33", "8 -0.05", "9 -0.33" } }, { 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 { 34, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 6 donor", "5 4 7 8 9 10 rings", "5 5 6 13 16 17 rings", "6 11 18 19 21 22 23 rings", "6 20 24 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 4 } } }