PC-Compounds ::= { { id { id cid 60194029 }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 25, 59, 27, 30, 34, 10, 14, 20, 16, 17, 27, 15, 23, 51, 27, 31, 60, 10, 11, 12, 13, 35, 36, 15, 19, 16, 37, 38, 17, 39, 40, 15, 25, 41, 42, 43, 44, 45, 20, 21, 22, 46, 23, 26, 24, 47, 48, 24, 49, 50, 28, 52, 53, 54, 55, 29, 56, 30, 57, 30, 58, 32, 33, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 25, below 41, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -19934, 10, -4 }, { -46027, 10, -4 }, { 43966, 10, -4 }, { 2566, 10, -4 }, { -20996, 10, -4 }, { 27841, 10, -4 }, { -22812, 10, -4 }, { 50839, 10, -4 }, { 2335, 10, -4 }, { -7577, 10, -4 }, { -5144, 10, -4 }, { 14437, 10, -4 }, { 7312, 10, -4 }, { -28534, 10, -4 }, { -18946, 10, -4 }, { 23443, 10, -4 }, { 16868, 10, -4 }, { -40218, 10, -4 }, { -552, 10, -4 }, { -26199, 10, -4 }, { -46874, 10, -4 }, { -52155, 10, -4 }, { -11821, 10, -4 }, { -60301, 10, -4 }, { -35449, 10, -4 }, { 12009, 10, -4 }, { 41072, 10, -4 }, { -11109, 10, -4 }, { 12875, 10, -4 }, { 1472, 10, -4 }, { 64902, 10, -4 }, { 68859, 10, -4 }, { 7334, 10, -3 }, { -9487, 10, -4 }, { -351, 10, -3 }, { -9112, 10, -4 }, { 20647, 10, -4 }, { 10953, 10, -4 }, { -1169, 10, -4 }, { 12621, 10, -4 }, { -36004, 10, -4 }, { 18061, 10, -4 }, { 31691, 10, -4 }, { 20665, 10, -4 }, { 11757, 10, -4 }, { -40313, 10, -4 }, { -4402, 10, -3 }, { -46094, 10, -4 }, { -56092, 10, -4 }, { -50811, 10, -4 }, { -32367, 10, -4 }, { -65432, 10, -4 }, { -67381, 10, -4 }, { -39656, 10, -4 }, { -2856, 10, -3 }, { 21073, 10, -4 }, { -20361, 10, -4 }, { 22605, 10, -4 }, { -50287, 10, -4 }, { 48358, 10, -4 }, { 66691, 10, -4 }, { 79455, 10, -4 }, { 63015, 10, -4 }, { 67107, 10, -4 }, { 83986, 10, -4 }, { 70547, 10, -4 }, { 71937, 10, -4 }, { -6759, 10, -4 }, { -16354, 10, -4 }, { -14207, 10, -4 } }, y { { -37299, 10, -4 }, { 7109, 10, -4 }, { -21148, 10, -4 }, { 62473, 10, -4 }, { -15285, 10, -4 }, { -18973, 10, -4 }, { 21719, 10, -4 }, { -1626, 10, -3 }, { -5184, 10, -4 }, { -15926, 10, -4 }, { 8048, 10, -4 }, { -4156, 10, -4 }, { -9455, 10, -4 }, { -2635, 10, -4 }, { 8694, 10, -4 }, { -16503, 10, -4 }, { -21407, 10, -4 }, { -2535, 10, -3 }, { 2138, 10, -3 }, { -26626, 10, -4 }, { -38246, 10, -4 }, { -24032, 10, -4 }, { 29678, 10, -4 }, { -32348, 10, -4 }, { -227, 10, -3 }, { 27311, 10, -4 }, { -18968, 10, -4 }, { 43488, 10, -4 }, { 41105, 10, -4 }, { 49069, 10, -4 }, { -1583, 10, -3 }, { -1816, 10, -4 }, { -20447, 10, -4 }, { 7009, 10, -3 }, { -26025, 10, -4 }, { -14278, 10, -4 }, { 4501, 10, -4 }, { -2508, 10, -4 }, { -11698, 10, -4 }, { -1041, 10, -4 }, { -1705, 10, -4 }, { -25434, 10, -4 }, { -15193, 10, -4 }, { -23184, 10, -4 }, { -30576, 10, -4 }, { -17656, 10, -4 }, { -47414, 10, -4 }, { -39976, 10, -4 }, { -13982, 10, -4 }, { -29073, 10, -4 }, { 25008, 10, -4 }, { -2631, 10, -3 }, { -39481, 10, -4 }, { -11988, 10, -4 }, { 706, 10, -4 }, { 21347, 10, -4 }, { 49114, 10, -4 }, { 45557, 10, -4 }, { 7196, 10, -4 }, { -13033, 10, -4 }, { -2272, 10, -3 }, { -1422, 10, -4 }, { 1328, 10, -4 }, { 5523, 10, -4 }, { -20478, 10, -4 }, { -30599, 10, -4 }, { -13919, 10, -4 }, { 80526, 10, -4 }, { 67105, 10, -4 }, { 69767, 10, -4 } }, z { { 3805, 10, -4 }, { -18357, 10, -4 }, { 17138, 10, -4 }, { 6686, 10, -4 }, { -3519, 10, -4 }, { 618, 10, -4 }, { -2262, 10, -4 }, { -4181, 10, -4 }, { -3894, 10, -4 }, { -9659, 10, -4 }, { -282, 10, -3 }, { -13627, 10, -4 }, { 10219, 10, -4 }, { -5328, 10, -4 }, { -3637, 10, -4 }, { -13169, 10, -4 }, { 9985, 10, -4 }, { 9171, 10, -4 }, { -141, 10, -4 }, { 2982, 10, -4 }, { 14405, 10, -4 }, { -516, 10, -4 }, { -56, 10, -4 }, { 9611, 10, -4 }, { -18952, 10, -4 }, { 2423, 10, -4 }, { 5324, 10, -4 }, { 2148, 10, -4 }, { 466, 10, -3 }, { 4475, 10, -4 }, { -849, 10, -4 }, { 3618, 10, -4 }, { -12665, 10, -4 }, { 6367, 10, -4 }, { -8718, 10, -4 }, { -20408, 10, -4 }, { -11137, 10, -4 }, { -23902, 10, -4 }, { 16807, 10, -4 }, { 14878, 10, -4 }, { 2609, 10, -4 }, { -16535, 10, -4 }, { -20158, 10, -4 }, { 20096, 10, -4 }, { 6867, 10, -4 }, { 17045, 10, -4 }, { 9115, 10, -4 }, { 25172, 10, -4 }, { -2173, 10, -4 }, { -10154, 10, -4 }, { -2503, 10, -4 }, { 17184, 10, -4 }, { 532, 10, -3 }, { -21662, 10, -4 }, { -26943, 10, -4 }, { 2804, 10, -4 }, { 201, 10, -3 }, { 6593, 10, -4 }, { -27097, 10, -4 }, { -13426, 10, -4 }, { 7493, 10, -4 }, { 6348, 10, -4 }, { 12333, 10, -4 }, { -4329, 10, -4 }, { -10106, 10, -4 }, { -1569, 10, -3 }, { -21354, 10, -4 }, { 825, 10, -3 }, { 14361, 10, -4 }, { -3512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CED00000001" }, { 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 { 859996, 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 { 71223, 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 { "10074138 170 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}, { -319, 10, -2 }, { 335, 10, -2 }, { -41, 10, -2 }, { -67, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1404226, 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 { 3615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 16, 26, 14, 19, 11, 13, 9, 7, 21, 23, 6, 18, 15, 8, 12, 27, 24, 5, 17, 20, 2, 25, 3, 4, 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 { "32", "1 -0.57", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.3", "17 0.3", "18 0.05", "2 -0.68", "20 0.58", "23 -0.15", "25 0.28", "26 -0.15", "27 0.69", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.3", "34 0.28", "4 -0.36", "5 -0.66", "51 0.27", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.66", "60 0.37", "7 0.03", "8 -0.73", "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 { 94, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "3 31 32 33 hydrophobe", "4 18 21 22 24 rings", "5 7 11 15 19 23 rings", "6 19 23 26 28 29 30 rings", "6 5 9 10 11 14 15 rings", "6 6 9 12 13 16 17 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }