PC-Compounds ::= { { id { id cid 11993740 }, 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, 52 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 27, 27, 27 }, aid2 { 18, 27, 25, 26, 52, 26, 8, 16, 19, 14, 15, 17, 12, 47, 48, 9, 10, 28, 10, 29, 30, 31, 32, 13, 14, 21, 33, 13, 15, 34, 35, 36, 37, 38, 39, 40, 18, 20, 18, 22, 23, 41, 24, 25, 42, 43, 44, 24, 45, 25, 26, 46, 49, 50, 51 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 13, top 14, bottom 21, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 13, bottom 15, below 34, parity clockwise, type tetrahedral } }, 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, 52 }, conformers { { x { { -9962, 10, -4 }, { 33881, 10, -4 }, { 5641, 10, -3 }, { 60329, 10, -4 }, { 1888, 10, -3 }, { -26732, 10, -4 }, { -43183, 10, -4 }, { 14752, 10, -4 }, { 20251, 10, -4 }, { 5849, 10, -4 }, { -48332, 10, -4 }, { -45989, 10, -4 }, { -55289, 10, -4 }, { -35207, 10, -4 }, { -32879, 10, -4 }, { 9719, 10, -4 }, { -12872, 10, -4 }, { -4195, 10, -4 }, { 32452, 10, -4 }, { 14637, 10, -4 }, { -57613, 10, -4 }, { -7821, 10, -4 }, { 38146, 10, -4 }, { 5934, 10, -4 }, { 29293, 10, -4 }, { 5275, 10, -3 }, { -13206, 10, -4 }, { 13651, 10, -4 }, { 2244, 10, -3 }, { 26821, 10, -4 }, { 3249, 10, -4 }, { -139, 10, -3 }, { -46007, 10, -4 }, { -5103, 10, -3 }, { -64338, 10, -4 }, { -58602, 10, -4 }, { -37276, 10, -4 }, { -29966, 10, -4 }, { -25996, 10, -4 }, { -34849, 10, -4 }, { 38507, 10, -4 }, { -52779, 10, -4 }, { -60359, 10, -4 }, { -6683, 10, -3 }, { -14452, 10, -4 }, { 968, 10, -3 }, { -37674, 10, -4 }, { -37337, 10, -4 }, { -22464, 10, -4 }, { -5266, 10, -4 }, { -14863, 10, -4 }, { 66159, 10, -4 } }, y { { 14566, 10, -4 }, { -2619, 10, -3 }, { -16625, 10, -4 }, { 4734, 10, -4 }, { 11092, 10, -4 }, { -6352, 10, -4 }, { 18374, 10, -4 }, { 25076, 10, -4 }, { 36298, 10, -4 }, { 32315, 10, -4 }, { -6154, 10, -4 }, { 4947, 10, -4 }, { -2677, 10, -4 }, { -13729, 10, -4 }, { -2728, 10, -4 }, { 482, 10, -4 }, { -8288, 10, -4 }, { 238, 10, -3 }, { 8517, 10, -4 }, { -12529, 10, -4 }, { -14332, 10, -4 }, { -21042, 10, -4 }, { -3404, 10, -4 }, { -23208, 10, -4 }, { -1502, 10, -3 }, { -4321, 10, -4 }, { 17818, 10, -4 }, { 27066, 10, -4 }, { 4562, 10, -3 }, { 34112, 10, -4 }, { 28019, 10, -4 }, { 39419, 10, -4 }, { 3148, 10, -4 }, { 6108, 10, -4 }, { 3218, 10, -4 }, { -11907, 10, -4 }, { -23743, 10, -4 }, { -15019, 10, -4 }, { 3328, 10, -4 }, { -11894, 10, -4 }, { 17268, 10, -4 }, { -16571, 10, -4 }, { -23831, 10, -4 }, { -8808, 10, -4 }, { -29415, 10, -4 }, { -33233, 10, -4 }, { 17753, 10, -4 }, { 23405, 10, -4 }, { 12775, 10, -4 }, { 14914, 10, -4 }, { 28597, 10, -4 }, { -17632, 10, -4 } }, z { { -2344, 10, -4 }, { 403, 10, -3 }, { -5297, 10, -4 }, { 1877, 10, -4 }, { -2837, 10, -4 }, { 2555, 10, -4 }, { 8164, 10, -4 }, { -546, 10, -3 }, { 2681, 10, -4 }, { 4069, 10, -4 }, { -9426, 10, -4 }, { 13314, 10, -4 }, { 381, 10, -3 }, { -6885, 10, -4 }, { 15419, 10, -4 }, { -33, 10, -3 }, { 2362, 10, -4 }, { -142, 10, -4 }, { -2879, 10, -4 }, { 2085, 10, -4 }, { -18395, 10, -4 }, { 4725, 10, -4 }, { -719, 10, -4 }, { 4595, 10, -4 }, { 1978, 10, -4 }, { -1123, 10, -4 }, { -15828, 10, -4 }, { -1607, 10, -3 }, { -2384, 10, -4 }, { 1101, 10, -3 }, { 13682, 10, -4 }, { 251, 10, -4 }, { -14763, 10, -4 }, { 22977, 10, -4 }, { 1858, 10, -4 }, { 8753, 10, -4 }, { -29, 10, -2 }, { -16443, 10, -4 }, { 21466, 10, -4 }, { 2113, 10, -3 }, { -505, 10, -3 }, { -27963, 10, -4 }, { -13685, 10, -4 }, { -20505, 10, -4 }, { 6748, 10, -4 }, { 6474, 10, -4 }, { -381, 10, -4 }, { 14833, 10, -4 }, { -18745, 10, -4 }, { -22784, 10, -4 }, { -1659, 10, -3 }, { -57, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B7028C00000002" }, { urn { label "Energy", name 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10, -2 }, { 134, 10, -2 }, { -229, 10, -2 }, { -14, 10, -2 }, { 176, 10, -2 }, { 3, 10, -2 }, { -83, 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 { 1117008, 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 { 2822, 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, 1, 11, 3, 6, 4, 13, 12, 9, 8, 7, 5, 10 } } } } }, 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 { "35", "1 -0.36", "10 -0.2", "12 0.27", "14 0.37", "15 0.37", "16 0.1", "17 0.1", "18 0.08", "19 -0.05", "2 -0.57", "20 0.09", "22 -0.15", "23 0.03", "24 -0.15", "25 0.47", "26 0.71", "27 0.28", "28 0.1", "29 0.1", "3 -0.65", "30 0.1", "31 0.1", "32 0.1", "4 -0.57", "41 0.15", "45 0.15", "46 0.15", "47 0.36", "48 0.36", "5 -0.37", "52 0.5", "6 -0.84", "7 -0.99", "8 0.07", "9 -0.2" } }, { 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 { 58, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 7 cation", "1 7 donor", "3 3 4 26 anion", "6 16 17 18 20 22 24 rings", "6 5 16 19 20 23 25 rings", "6 6 11 12 13 14 15 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }