PC-Compounds ::= { { id { id cid 46947264 }, 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 }, element { o, o, o, n, n, n, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 16, 17, 24, 25, 31, 12, 13, 18, 18, 19, 18, 20, 19, 21, 22, 19, 20, 30, 31, 59, 31, 32, 60, 35, 36, 14, 16, 37, 15, 17, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 23, 24, 47, 48, 25, 49, 50, 26, 27, 51, 52, 53, 54, 28, 55, 29, 56, 30, 57, 30, 58, 33, 34, 35, 61, 36, 62, 63, 64 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 14, bottom 16, below 37, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 17, below 38, parity any, 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 }, conformers { { x { { -51794, 10, -4 }, { -45952, 10, -4 }, { 5028, 10, -3 }, { -44367, 10, -4 }, { -40908, 10, -4 }, { -22664, 10, -4 }, { -36462, 10, -4 }, { -1849, 10, -3 }, { 40339, 10, -4 }, { 63364, 10, -4 }, { 10257, 10, -3 }, { -40371, 10, -4 }, { -5821, 10, -3 }, { -5253, 10, -3 }, { -64323, 10, -4 }, { -39226, 10, -4 }, { -5764, 10, -3 }, { -35644, 10, -4 }, { -3174, 10, -3 }, { -14678, 10, -4 }, { -27051, 10, -4 }, { -50015, 10, -4 }, { -595, 10, -4 }, { -3341, 10, -3 }, { -55147, 10, -4 }, { 8734, 10, -4 }, { 3722, 10, -4 }, { 22379, 10, -4 }, { 17364, 10, -4 }, { 26693, 10, -4 }, { 51284, 10, -4 }, { 76539, 10, -4 }, { 87419, 10, -4 }, { 7866, 10, -3 }, { 100117, 10, -4 }, { 91749, 10, -4 }, { -31149, 10, -4 }, { -63488, 10, -4 }, { -54209, 10, -4 }, { -51093, 10, -4 }, { -68429, 10, -4 }, { -72426, 10, -4 }, { -31628, 10, -4 }, { -36462, 10, -4 }, { -67758, 10, -4 }, { -51915, 10, -4 }, { -17794, 10, -4 }, { -24514, 10, -4 }, { -49645, 10, -4 }, { -57121, 10, -4 }, { -34883, 10, -4 }, { -26898, 10, -4 }, { -6473, 10, -3 }, { -56751, 10, -4 }, { 5676, 10, -4 }, { -3299, 10, -4 }, { 28957, 10, -4 }, { 20588, 10, -4 }, { 42705, 10, -4 }, { 62663, 10, -4 }, { 86137, 10, -4 }, { 70911, 10, -4 }, { 108936, 10, -4 }, { 93952, 10, -4 } }, y { { 32647, 10, -4 }, { -53666, 10, -4 }, { -9166, 10, -4 }, { 17458, 10, -4 }, { -5072, 10, -4 }, { 10515, 10, -4 }, { -27719, 10, -4 }, { -12841, 10, -4 }, { 10559, 10, -4 }, { 876, 10, -3 }, { -5634, 10, -4 }, { 31507, 10, -4 }, { 17147, 10, -4 }, { 38632, 10, -4 }, { 2914, 10, -3 }, { 34639, 10, -4 }, { 19815, 10, -4 }, { 7237, 10, -4 }, { -14606, 10, -4 }, { -27, 10, -4 }, { -38681, 10, -4 }, { -29755, 10, -4 }, { 2672, 10, -4 }, { -51956, 10, -4 }, { -43501, 10, -4 }, { -6988, 10, -4 }, { 1496, 10, -3 }, { -436, 10, -3 }, { 17589, 10, -4 }, { 7928, 10, -4 }, { 2173, 10, -4 }, { 3921, 10, -4 }, { 11905, 10, -4 }, { -8835, 10, -4 }, { 6709, 10, -4 }, { -13105, 10, -4 }, { 3387, 10, -3 }, { 784, 10, -3 }, { 48587, 10, -4 }, { 39829, 10, -4 }, { 25881, 10, -4 }, { 33923, 10, -4 }, { 2855, 10, -3 }, { 45139, 10, -4 }, { 19894, 10, -4 }, { 12133, 10, -4 }, { -37499, 10, -4 }, { -38782, 10, -4 }, { -29026, 10, -4 }, { -22267, 10, -4 }, { -52593, 10, -4 }, { -60246, 10, -4 }, { -45533, 10, -4 }, { -44083, 10, -4 }, { -16621, 10, -4 }, { 22658, 10, -4 }, { -12333, 10, -4 }, { 27199, 10, -4 }, { 19725, 10, -4 }, { 18174, 10, -4 }, { 21903, 10, -4 }, { -15767, 10, -4 }, { 12534, 10, -4 }, { -22971, 10, -4 } }, z { { 15539, 10, -4 }, { 4884, 10, -4 }, { -4352, 10, -4 }, { -7161, 10, -4 }, { -3783, 10, -4 }, { -3779, 10, -4 }, { -275, 10, -4 }, { -193, 10, -4 }, { 3461, 10, -4 }, { 3019, 10, -4 }, { -2295, 10, -4 }, { -6182, 10, -4 }, { -241, 10, -3 }, { -12365, 10, -4 }, { -9868, 10, -4 }, { 885, 10, -3 }, { 12744, 10, -4 }, { -4823, 10, -4 }, { -1468, 10, -4 }, { -1464, 10, -4 }, { 2265, 10, -4 }, { 5026, 10, -4 }, { -21, 10, -3 }, { -171, 10, -3 }, { 895, 10, -4 }, { -3983, 10, -4 }, { 4784, 10, -4 }, { -276, 10, -3 }, { 6007, 10, -4 }, { 2236, 10, -4 }, { 222, 10, -4 }, { 1234, 10, -4 }, { 4583, 10, -4 }, { -3878, 10, -4 }, { 2647, 10, -4 }, { -5435, 10, -4 }, { -11593, 10, -4 }, { -4731, 10, -4 }, { -8134, 10, -4 }, { -23171, 10, -4 }, { -19501, 10, -4 }, { -4273, 10, -4 }, { 13866, 10, -4 }, { 10271, 10, -4 }, { 16927, 10, -4 }, { 18068, 10, -4 }, { -3486, 10, -4 }, { 12935, 10, -4 }, { 15964, 10, -4 }, { 1353, 10, -4 }, { -1256, 10, -3 }, { 1241, 10, -4 }, { 5781, 10, -4 }, { -9939, 10, -4 }, { -7999, 10, -4 }, { 7898, 10, -4 }, { -5911, 10, -4 }, { 9935, 10, -4 }, { 7177, 10, -4 }, { 6799, 10, -4 }, { 8594, 10, -4 }, { -6766, 10, -4 }, { 5101, 10, -4 }, { -9381, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval 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10, -2 }, { 69, 10, -2 }, { -1977, 10, -2 }, { -31, 10, -2 }, { -1, 10, 0 }, { -63, 10, -2 }, { 156, 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 { 1499649, 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 { 3611, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 21, 13, 17, 38, 35, 15, 20, 23, 37, 16, 33, 34, 9, 24, 32, 18, 26, 12, 36, 11, 25, 27, 14, 19, 31, 8, 28, 30, 10, 29, 6, 5, 7, 2, 3, 4 } } } } }, 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 { "43", "1 -0.56", "10 -0.55", "11 -0.62", "12 0.37", "13 0.37", "16 0.28", "17 0.28", "18 0.72", "19 0.72", "2 -0.56", "20 0.62", "21 0.37", "22 0.37", "24 0.28", "25 0.28", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.12", "31 0.69", "32 0.12", "33 -0.15", "34 -0.15", "35 0.16", "36 0.16", "4 -0.84", "5 -0.62", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.37", "6 -0.62", "60 0.37", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.84", "8 -0.62", "9 -0.55" } }, { 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 { "13", "1 1 acceptor", "1 10 donor", "1 11 acceptor", "1 2 acceptor", "1 3 acceptor", "1 9 donor", "4 4 5 6 18 cation", "4 5 7 8 19 cation", "6 11 32 33 34 35 36 rings", "6 2 7 21 22 24 25 rings", "6 23 26 27 28 29 30 rings", "6 5 6 8 18 19 20 rings", "8 1 4 12 13 14 15 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 17 } } }