PC-Compounds ::= { { id { id cid 60190952 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 24, 33, 8, 10, 14, 11, 15, 18, 18, 22, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 23, 24, 25, 26, 27, 28, 49, 29, 30, 50, 30, 51, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, triple, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 13, bottom 9, below 36, parity counterclockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -31855, 10, -4 }, { 1086, 10, -4 }, { 40337, 10, -4 }, { 40401, 10, -4 }, { 2113, 10, -4 }, { 18821, 10, -4 }, { 35651, 10, -4 }, { 5522, 10, -4 }, { -8511, 10, -4 }, { -8367, 10, -4 }, { 8492, 10, -4 }, { -19668, 10, -4 }, { -20219, 10, -4 }, { 5341, 10, -4 }, { 14231, 10, -4 }, { -22252, 10, -4 }, { -27206, 10, -4 }, { 32319, 10, -4 }, { -32374, 10, -4 }, { -37327, 10, -4 }, { -39912, 10, -4 }, { 45521, 10, -4 }, { -50277, 10, -4 }, { 47693, 10, -4 }, { 53101, 10, -4 }, { -58982, 10, -4 }, { 57444, 10, -4 }, { 62854, 10, -4 }, { -69674, 10, -4 }, { 65026, 10, -4 }, { -69554, 10, -4 }, { -6808, 10, -3 }, { 28304, 10, -4 }, { 13734, 10, -4 }, { -7698, 10, -4 }, { -4697, 10, -4 }, { 11788, 10, -4 }, { 539, 10, -4 }, { -222, 10, -2 }, { -1881, 10, -3 }, { 22692, 10, -4 }, { 8384, 10, -4 }, { 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-4 }, { -27777, 10, -4 }, { 20633, 10, -4 }, { 20314, 10, -4 }, { 41978, 10, -4 }, { -1865, 10, -4 }, { 3317, 10, -4 }, { 34369, 10, -4 }, { 50184, 10, -4 }, { 27651, 10, -4 }, { 17544, 10, -4 }, { 14026, 10, -4 }, { 5037, 10, -4 }, { 42272, 10, -4 }, { -1163, 10, -4 }, { -1026, 10, -3 }, { -1894, 10, -4 }, { -6151, 10, -4 }, { -37859, 10, -4 }, { -23267, 10, -4 }, { -28121, 10, -4 }, { -39322, 10, -4 }, { -40523, 10, -4 }, { -24217, 10, -4 }, { -38107, 10, -4 }, { -52731, 10, -4 }, { -44881, 10, -4 }, { -50629, 10, -4 }, { -25497, 10, -4 }, { -38494, 10, -4 }, { -25114, 10, -4 } }, z { { 10631, 10, -4 }, { -17655, 10, -4 }, { -17199, 10, -4 }, { 20947, 10, -4 }, { 1549, 10, -4 }, { -8782, 10, -4 }, { 22, 10, -3 }, { 9576, 10, -4 }, { 15773, 10, -4 }, { 10401, 10, -4 }, { 317, 10, -4 }, { 11268, 10, -4 }, { 2501, 10, -4 }, { -11409, 10, -4 }, { -18062, 10, -4 }, { -232, 10, -3 }, { 20776, 10, -4 }, { -922, 10, -3 }, { -64, 10, -2 }, { 16695, 10, -4 }, { 3106, 10, -4 }, { -941, 10, -4 }, { -1073, 10, -4 }, { 9448, 10, -4 }, { -12621, 10, -4 }, { -4588, 10, -4 }, { 8157, 10, -4 }, { -1391, 10, -3 }, { -8888, 10, -4 }, { -3522, 10, -4 }, { -24076, 10, -4 }, { -2069, 10, -4 }, { 21372, 10, -4 }, { 16527, 10, -4 }, { 26761, 10, -4 }, { 17689, 10, -4 }, { 5994, 10, -4 }, { -6174, 10, -4 }, { -6859, 10, -4 }, { -3, 10, -3 }, { -22717, 10, -4 }, { -25878, 10, -4 }, { -1011, 10, -3 }, { 31391, 10, -4 }, { 5428, 10, -4 }, { -17027, 10, -4 }, { 24226, 10, -4 }, { 8944, 10, -4 }, { -2115, 10, -3 }, { 16209, 10, -4 }, { -23026, 10, -4 }, { -5929, 10, -4 }, { -4532, 10, -4 }, { -27379, 10, -4 }, { -29015, 10, -4 }, { -27612, 10, -4 }, { -5017, 10, -4 }, { 8837, 10, -4 }, { -4674, 10, -4 }, { 30755, 10, -4 }, { 21104, 10, -4 }, { 1305, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039670E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype 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ivec { 1, 4, 13, 17, 16, 33, 28, 21, 22, 27, 8, 26, 6, 19, 15, 14, 30, 31, 24, 32, 20, 25, 5, 3, 23, 10, 34, 2, 11, 7, 12, 29, 9, 18 } } } } }, 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 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.07", "22 0.12", "23 -0.07", "24 0.08", "25 -0.15", "26 -0.2", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.57", "30 -0.15", "33 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "53 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 { 7, 10, 0 } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 29 31 32 hydrophobe", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 22 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }