PC-Compounds ::= { { id { id cid 60186999 }, 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, 71 }, element { f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 32, 17, 20, 64, 30, 31, 29, 37, 10, 11, 17, 12, 15, 19, 14, 18, 23, 10, 11, 12, 13, 38, 39, 40, 41, 42, 43, 14, 16, 15, 20, 44, 18, 22, 21, 26, 27, 45, 46, 47, 48, 24, 25, 49, 28, 50, 51, 52, 53, 30, 54, 55, 31, 56, 57, 29, 58, 32, 33, 29, 59, 60, 61, 62, 63, 34, 35, 65, 36, 66, 36, 67, 68, 69, 70, 71 }, order { 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 14, bottom 20, below 44, 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, 71 }, conformers { { x { { -37091, 10, -4 }, { 38714, 10, -4 }, { -37674, 10, -4 }, { 7077, 10, -3 }, { 10567, 10, -4 }, { 23842, 10, -4 }, { -19331, 10, -4 }, { -17503, 10, -4 }, { 4732, 10, -4 }, { 10842, 10, -4 }, { 1889, 10, -3 }, { -5149, 10, -4 }, { -1302, 10, -4 }, { -14667, 10, -4 }, { -24535, 10, -4 }, { 436, 10, -3 }, { 36394, 10, -4 }, { -6089, 10, -4 }, { -2183, 10, -3 }, { -281, 10, -2 }, { 47489, 10, -4 }, { 17115, 10, -4 }, { -30533, 10, -4 }, { 50527, 10, -4 }, { 59931, 10, -4 }, { -4317, 10, -4 }, { -3642, 10, -3 }, { 19005, 10, -4 }, { 8442, 10, -4 }, { 58926, 10, -4 }, { 67841, 10, -4 }, { -43342, 10, -4 }, { -43013, 10, -4 }, { -56858, 10, -4 }, { -56531, 10, -4 }, { -63454, 10, -4 }, { -646, 10, -4 }, { 9752, 10, -4 }, { 8423, 10, -4 }, { 20513, 10, -4 }, { 22835, 10, -4 }, { -4522, 10, -4 }, { -2104, 10, -4 }, { -33788, 10, -4 }, { -17949, 10, -4 }, { -16553, 10, -4 }, { -32728, 10, -4 }, { -19411, 10, -4 }, { 44278, 10, -4 }, { 25522, 10, -4 }, { -31517, 10, -4 }, { -38421, 10, -4 }, { -31404, 10, -4 }, { 41371, 10, -4 }, { 56235, 10, -4 }, { 66425, 10, -4 }, { 57372, 10, -4 }, { -12826, 10, -4 }, { 28876, 10, -4 }, { 6198, 10, -3 }, { 53281, 10, -4 }, { 62731, 10, -4 }, { 77399, 10, -4 }, { -39893, 10, -4 }, { -37743, 10, -4 }, { -62245, 10, -4 }, { -61663, 10, -4 }, { -73978, 10, -4 }, { -4373, 10, -4 }, { -8513, 10, -4 }, { 2834, 10, -4 } }, y { { -671, 10, -3 }, { -16493, 10, -4 }, { 1036, 10, -3 }, { -27305, 10, -4 }, { 5925, 10, -3 }, { -1159, 10, -3 }, { -15321, 10, -4 }, { 2194, 10, -3 }, { -7403, 10, -4 }, { -12765, 10, -4 }, { -8018, 10, -4 }, { -16996, 10, -4 }, { 6913, 10, -4 }, { 8745, 10, -4 }, { -1621, 10, -4 }, { 1925, 10, -3 }, { -13372, 10, -4 }, { 28585, 10, -4 }, { -19832, 10, -4 }, { 48, 10, -4 }, { -11131, 10, -4 }, { 23675, 10, -4 }, { 28218, 10, -4 }, { -24085, 10, -4 }, { -5582, 10, -4 }, { 42071, 10, -4 }, { -22683, 10, -4 }, { 37135, 10, -4 }, { 46182, 10, -4 }, { -33708, 10, -4 }, { -16402, 10, -4 }, { -15851, 10, -4 }, { -32176, 10, -4 }, { -1851, 10, -3 }, { -34836, 10, -4 }, { -28004, 10, -4 }, { 68023, 10, -4 }, { -6428, 10, -4 }, { -2311, 10, -3 }, { -1594, 10, -3 }, { 139, 10, -3 }, { -15349, 10, -4 }, { -2745, 10, -3 }, { -223, 10, -4 }, { -12714, 10, -4 }, { -2928, 10, -3 }, { -9068, 10, -4 }, { 2536, 10, -4 }, { -354, 10, -3 }, { 16834, 10, -4 }, { 33189, 10, -4 }, { 20835, 10, -4 }, { 35521, 10, -4 }, { -29107, 10, -4 }, { -21479, 10, -4 }, { -1267, 10, -4 }, { 2505, 10, -4 }, { 48723, 10, -4 }, { 40486, 10, -4 }, { -42221, 10, -4 }, { -37702, 10, -4 }, { -20134, 10, -4 }, { -12244, 10, -4 }, { 11308, 10, -4 }, { -3762, 10, -3 }, { -13187, 10, -4 }, { -42236, 10, -4 }, { -30075, 10, -4 }, { 68874, 10, -4 }, { 65188, 10, -4 }, { 77979, 10, -4 } }, z { { 23977, 10, -4 }, { 17222, 10, -4 }, { -27908, 10, -4 }, { 1193, 10, -4 }, { 8862, 10, -4 }, { 423, 10, -4 }, { -9637, 10, -4 }, { -5656, 10, -4 }, { -6487, 10, -4 }, { 6709, 10, -4 }, { -12712, 10, -4 }, { -13613, 10, -4 }, { -5212, 10, -4 }, { -7783, 10, -4 }, { -12057, 10, -4 }, { -1199, 10, -4 }, { 5552, 10, -4 }, { -1635, 10, -4 }, { 4043, 10, -4 }, { -26873, 10, -4 }, { -4306, 10, -4 }, { 2864, 10, -4 }, { -6222, 10, -4 }, { -1183, 10, -3 }, { 2623, 10, -4 }, { 1687, 10, -4 }, { 6429, 10, -4 }, { 6209, 10, -4 }, { 561, 10, -3 }, { -3506, 10, -4 }, { 9902, 10, -4 }, { 16426, 10, -4 }, { -138, 10, -3 }, { 18616, 10, -4 }, { 81, 10, -3 }, { 10807, 10, -4 }, { 8052, 10, -4 }, { 1556, 10, -3 }, { 9322, 10, -4 }, { -20091, 10, -4 }, { -16635, 10, -4 }, { -24455, 10, -4 }, { -12202, 10, -4 }, { -6363, 10, -4 }, { 11428, 10, -4 }, { 5936, 10, -4 }, { -30817, 10, -4 }, { -33067, 10, -4 }, { -11528, 10, -4 }, { 3442, 10, -4 }, { -159, 10, -2 }, { -4754, 10, -4 }, { 1866, 10, -4 }, { -15137, 10, -4 }, { -20838, 10, -4 }, { -5107, 10, -4 }, { 9566, 10, -4 }, { 1016, 10, -4 }, { 9301, 10, -4 }, { -9677, 10, -4 }, { 4997, 10, -4 }, { 18831, 10, -4 }, { 13263, 10, -4 }, { -37327, 10, -4 }, { -9172, 10, -4 }, { 26399, 10, -4 }, { -5262, 10, -4 }, { 12514, 10, -4 }, { -2213, 10, -4 }, { 15127, 10, -4 }, { 10999, 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 "0396617700000001" }, { 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 { 1045553, 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 { 66153, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software 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221, 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 { 1568066, 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 { 392, 10, 0 } } } } }, 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, 21, 18, 55, 45, 48, 66, 52, 61, 60, 29, 39, 43, 22, 16, 34, 24, 28, 36, 50, 63, 47, 65, 27, 14, 62, 31, 17, 11, 51, 8, 44, 58, 26, 10, 41, 35, 13, 54, 46, 49, 25, 67, 57, 42, 37, 30, 40, 4, 6, 32, 2, 5, 9, 7, 64, 12, 56, 59, 20, 23, 33, 38, 19, 15, 3, 53 } } } } }, 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 { "42", "1 -0.19", "10 0.22", "11 0.22", "12 0.27", "13 -0.16", "14 -0.33", "15 0.45", "17 0.57", "18 -0.15", "19 0.41", "2 -0.57", "20 0.28", "21 0.06", "22 -0.15", "23 0.26", "26 -0.15", "27 -0.14", "28 -0.15", "29 0.08", "3 -0.68", "30 0.28", "31 0.28", "32 0.19", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 0.28", "4 -0.56", "5 -0.36", "50 0.15", "58 0.15", "59 0.15", "6 -0.51", "64 0.4", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.81", "8 0.05", "9 0.16" } }, { 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 { 84, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 cation", "4 6 9 10 11 rings", "5 8 13 14 16 18 rings", "6 16 18 22 26 28 29 rings", "6 27 32 33 34 35 36 rings", "6 4 21 24 25 30 31 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 37, 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 1 } } }