PC-Compounds ::= { { id { id cid 60190068 }, 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 }, element { f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 38, 38 }, aid2 { 28, 39, 20, 58, 21, 27, 36, 11, 12, 18, 14, 16, 21, 15, 19, 23, 21, 30, 57, 11, 12, 13, 14, 40, 41, 42, 43, 15, 17, 44, 45, 16, 20, 46, 19, 22, 24, 47, 48, 25, 49, 50, 26, 51, 52, 53, 54, 28, 29, 27, 55, 27, 56, 31, 32, 59, 34, 35, 33, 60, 33, 61, 62, 37, 63, 38, 64, 65, 66, 67, 39, 68, 39, 69 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 16, above 7, top 15, bottom 20, below 46, 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 }, conformers { { x { { -5343, 10, -4 }, { -88236, 10, -4 }, { -19443, 10, -4 }, { -28335, 10, -4 }, { 67626, 10, -4 }, { 4209, 10, -4 }, { -12559, 10, -4 }, { 20657, 10, -4 }, { -32865, 10, -4 }, { 5231, 10, -4 }, { 10926, 10, -4 }, { 374, 10, -3 }, { 15088, 10, -4 }, { -7852, 10, -4 }, { 10198, 10, -4 }, { -3909, 10, -4 }, { 28867, 10, -4 }, { 13765, 10, -4 }, { 32142, 10, -4 }, { -5816, 10, -4 }, { -25034, 10, -4 }, { 39031, 10, -4 }, { 19888, 10, -4 }, { 15403, 10, -4 }, { 45049, 10, -4 }, { 51974, 10, -4 }, { 54928, 10, -4 }, { 5597, 10, -4 }, { 2675, 10, -3 }, { -4701, 10, -3 }, { 7138, 10, -4 }, { 28292, 10, -4 }, { 18485, 10, -4 }, { -53303, 10, -4 }, { -54643, 10, -4 }, { 7002, 10, -3 }, { -67229, 10, -4 }, { -68569, 10, -4 }, { -74862, 10, -4 }, { 723, 10, -3 }, { 21841, 10, -4 }, { 11859, 10, -4 }, { -5705, 10, -4 }, { -6009, 10, -4 }, { -15317, 10, -4 }, { -6876, 10, -4 }, { 10093, 10, -4 }, { 23611, 10, -4 }, { 183, 10, -4 }, { -3134, 10, -4 }, { 37064, 10, -4 }, { 23191, 10, -4 }, { 9695, 10, -4 }, { 26331, 10, -4 }, { 4682, 10, -3 }, { 59752, 10, -4 }, { -2817, 10, -3 }, { -2047, 10, -3 }, { 34482, 10, -4 }, { -499, 10, -4 }, { 37128, 10, -4 }, { 19685, 10, -4 }, { -47472, 10, -4 }, { -50344, 10, -4 }, { 80608, 10, -4 }, { 64278, 10, -4 }, { 68349, 10, -4 }, { -72133, 10, -4 }, { -74525, 10, -4 } }, y { { -51722, 10, -4 }, { 2778, 10, -4 }, { 35898, 10, -4 }, { 28328, 10, -4 }, { 24879, 10, -4 }, { -21925, 10, -4 }, { 15245, 10, -4 }, { 31796, 10, -4 }, { 58, 10, -2 }, { -1611, 10, -4 }, { -1499, 10, -3 }, { -9279, 10, -4 }, { 1041, 10, -3 }, { 2308, 10, -4 }, { 23087, 10, -4 }, { 27081, 10, -4 }, { 11296, 10, -4 }, { -30818, 10, -4 }, { 24903, 10, -4 }, { 32494, 10, -4 }, { 17279, 10, -4 }, { 2242, 10, -4 }, { 46198, 10, -4 }, { -43671, 10, -4 }, { 2976, 10, -3 }, { 6979, 10, -4 }, { 20533, 10, -4 }, { -53563, 10, -4 }, { -45678, 10, -4 }, { 5026, 10, -4 }, { -6546, 10, -3 }, { -57578, 10, -4 }, { -67469, 10, -4 }, { -7365, 10, -4 }, { 16656, 10, -4 }, { 38879, 10, -4 }, { -8126, 10, -4 }, { 15896, 10, -4 }, { 3505, 10, -4 }, { -18003, 10, -4 }, { -15639, 10, -4 }, { -7641, 10, -4 }, { -7622, 10, -4 }, { 3822, 10, -4 }, { -5616, 10, -4 }, { 34851, 10, -4 }, { -33433, 10, -4 }, { -26279, 10, -4 }, { 41454, 10, -4 }, { 25086, 10, -4 }, { -8368, 10, -4 }, { 48852, 10, -4 }, { 49678, 10, -4 }, { 50869, 10, -4 }, { 40395, 10, -4 }, { -86, 10, -4 }, { -316, 10, -3 }, { 39283, 10, -4 }, { -38071, 10, -4 }, { -73159, 10, -4 }, { -59142, 10, -4 }, { -76733, 10, -4 }, { -16505, 10, -4 }, { 26522, 10, -4 }, { 40554, 10, -4 }, { 44637, 10, -4 }, { 4235, 10, -3 }, { -17771, 10, -4 }, { 24939, 10, -4 } }, z { { 10384, 10, -4 }, { 4195, 10, -4 }, { -22393, 10, -4 }, { 6717, 10, -4 }, { 8973, 10, -4 }, { 3415, 10, -4 }, { -4065, 10, -4 }, { -2632, 10, -4 }, { 3456, 10, -4 }, { -2399, 10, -4 }, { -7763, 10, -4 }, { 11005, 10, -4 }, { -1721, 10, -4 }, { -9595, 10, -4 }, { -3846, 10, -4 }, { -6564, 10, -4 }, { 1489, 10, -4 }, { 9785, 10, -4 }, { 663, 10, -4 }, { -20715, 10, -4 }, { 2332, 10, -4 }, { 5193, 10, -4 }, { -3955, 10, -4 }, { 2118, 10, -4 }, { 3094, 10, -4 }, { 7662, 10, -4 }, { 6584, 10, -4 }, { 2863, 10, -4 }, { -5741, 10, -4 }, { 3648, 10, -4 }, { -4252, 10, -4 }, { -12856, 10, -4 }, { -12111, 10, -4 }, { 4843, 10, -4 }, { 2634, 10, -4 }, { 7706, 10, -4 }, { 5023, 10, -4 }, { 2815, 10, -4 }, { 4009, 10, -4 }, { -1764, 10, -3 }, { -8212, 10, -4 }, { 18217, 10, -4 }, { 16303, 10, -4 }, { -20301, 10, -4 }, { -8975, 10, -4 }, { 574, 10, -4 }, { 19812, 10, -4 }, { 11546, 10, -4 }, { -22529, 10, -4 }, { -28322, 10, -4 }, { 6219, 10, -4 }, { -14027, 10, -4 }, { -2224, 10, -4 }, { 3536, 10, -4 }, { 216, 10, -3 }, { 10459, 10, -4 }, { 4166, 10, -4 }, { -3145, 10, -3 }, { -641, 10, -3 }, { -3672, 10, -4 }, { -18973, 10, -4 }, { -17651, 10, -4 }, { 5639, 10, -4 }, { 1418, 10, -4 }, { 9938, 10, -4 }, { 15045, 10, -4 }, { -2548, 10, -4 }, { 5955, 10, -4 }, { 1971, 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 "03966D7400000001" }, { 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 { 1236546, 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 { 66157, 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 { "10010297 198 18271516508268385567", "10050765 1 18124034534131827353", "10290309 65 18336816516932566788", "10653451 467 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fval { 1656209, 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 { 4073, 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, 101, 73, 61, 60, 29, 98, 12, 39, 79, 90, 76, 93, 2, 87, 62, 46, 58, 37, 84, 36, 89, 35, 38, 77, 32, 31, 70, 64, 96, 80, 67, 82, 53, 20, 59, 86, 17, 85, 51, 74, 22, 28, 104, 71, 42, 65, 16, 45, 23, 97, 66, 88, 18, 15, 94, 72, 19, 56, 47, 43, 69, 4, 48, 30, 81, 40, 11, 50, 6, 49, 8, 7, 33, 9, 21, 83, 24, 10, 105, 78, 68, 44, 99, 34, 52, 100, 95, 54, 103, 5, 26, 13, 25, 27, 55, 14, 102, 57, 41, 75, 91, 3, 63, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye 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Software", release "2019.06.18" }, value slist { "13", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 cation", "1 9 donor", "4 6 10 11 12 rings", "5 8 13 15 17 19 rings", "6 17 19 22 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 30 34 35 37 38 39 rings", "6 7 10 13 14 15 16 rings" } } }, count { heavy-atom 39, 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 } } }