PC-Compounds ::= { { id { id cid 72677791 }, 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 }, element { f, f, 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, 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, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 28, 30, 20, 51, 19, 26, 33, 10, 11, 19, 12, 14, 17, 15, 18, 41, 10, 11, 12, 13, 34, 35, 36, 37, 38, 39, 15, 16, 15, 20, 40, 18, 21, 24, 42, 43, 23, 22, 44, 45, 25, 46, 27, 47, 48, 26, 49, 28, 29, 26, 50, 52, 53, 54, 31, 30, 55, 32, 32, 56, 57, 58, 59, 60 }, 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, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 20, below 40, 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 }, conformers { { x { { 32085, 10, -4 }, { 64371, 10, -4 }, { -4274, 10, -4 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51434, 10, -4 }, { 66104, 10, -4 }, { -8169, 10, -3 }, { -70438, 10, -4 }, { -66153, 10, -4 } }, y { { 22031, 10, -4 }, { -11808, 10, -4 }, { 44474, 10, -4 }, { -46978, 10, -4 }, { 4619, 10, -4 }, { -26367, 10, -4 }, { 14132, 10, -4 }, { 23055, 10, -4 }, { -5775, 10, -4 }, { -16222, 10, -4 }, { -1745, 10, -3 }, { 236, 10, -3 }, { 3658, 10, -4 }, { 24146, 10, -4 }, { 17102, 10, -4 }, { 1082, 10, -4 }, { 19896, 10, -4 }, { 13529, 10, -4 }, { -39839, 10, -4 }, { 32488, 10, -4 }, { -10356, 10, -4 }, { -45497, 10, -4 }, { 15034, 10, -4 }, { 12232, 10, -4 }, { -8971, 10, -4 }, { 3542, 10, -4 }, { -60305, 10, -4 }, { 13755, 10, -4 }, { 3598, 10, -4 }, { -3516, 10, -4 }, { 6642, 10, -4 }, { -1992, 10, -4 }, { 17699, 10, -4 }, { -17443, 10, -4 }, { -1561, 10, -3 }, { -17691, 10, -4 }, { -19369, 10, -4 }, { -4314, 10, -4 }, { 5571, 10, -4 }, { 30922, 10, -4 }, { 32934, 10, -4 }, { 30187, 10, -4 }, { 20668, 10, -4 }, { 27217, 10, -4 }, { 35417, 10, -4 }, { -20236, 10, -4 }, { -4374, 10, -3 }, { -40371, 10, -4 }, { 25018, 10, -4 }, { -17827, 10, -4 }, { 4961, 10, -3 }, { -64439, 10, -4 }, { -65729, 10, -4 }, { -62324, 10, -4 }, { 2319, 10, -4 }, { 783, 10, -3 }, { -7531, 10, -4 }, { 16698, 10, -4 }, { 24264, 10, -4 }, { 21996, 10, -4 } }, z { { 21434, 10, -4 }, { -6924, 10, -4 }, { -14814, 10, -4 }, { -14034, 10, -4 }, { 9452, 10, -4 }, { -6031, 10, -4 }, { -3989, 10, -4 }, { 993, 10, -4 }, { -78, 10, -2 }, { 3218, 10, -4 }, { -17299, 10, -4 }, { -12624, 10, -4 }, { -4084, 10, -4 }, { -4681, 10, -4 }, { -2672, 10, -4 }, { -1026, 10, -4 }, { -6408, 10, -4 }, { 2065, 10, -4 }, { -491, 10, -3 }, { -17575, 10, -4 }, { -373, 10, -4 }, { 8678, 10, -4 }, { 5613, 10, -4 }, { 674, 10, -4 }, { 3168, 10, -4 }, { 6093, 10, -4 }, { 8932, 10, -4 }, { 14419, 10, -4 }, { -6535, 10, -4 }, { 0, 10, 0 }, { 20956, 10, -4 }, { 13746, 10, -4 }, { 12338, 10, -4 }, { 5867, 10, -4 }, { 12351, 10, -4 }, { -2141, 10, -3 }, { -25352, 10, -4 }, { -12709, 10, -4 }, { -23024, 10, -4 }, { 3875, 10, -4 }, { 2732, 10, -4 }, { -2578, 10, -4 }, { -17136, 10, -4 }, { -25764, 10, -4 }, { -20996, 10, -4 }, { -2565, 10, -4 }, { 10935, 10, -4 }, { 1621, 10, -3 }, { 7829, 10, -4 }, { 3617, 10, -4 }, { -23065, 10, -4 }, { 18817, 10, -4 }, { 1582, 10, -4 }, { 6778, 10, -4 }, { -1725, 10, -3 }, { 31658, 10, -4 }, { 18831, 10, -4 }, { 14803, 10, -4 }, { 3593, 10, -4 }, { 21134, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F99F00000003" }, { 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 { 849842, 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, 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167, 10, -2 }, { -8, 10, -1 }, { -116, 10, -2 }, { -38, 10, -2 }, { -24, 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 { 1384204, 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 { 3469, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 43, 20, 31, 15, 55, 27, 40, 34, 19, 2, 50, 47, 44, 30, 42, 29, 17, 11, 49, 14, 21, 24, 38, 26, 52, 39, 53, 51, 45, 32, 37, 13, 9, 16, 28, 48, 18, 1, 22, 54, 10, 23, 6, 41, 33, 7, 25, 8, 12, 35, 5, 46, 4, 36 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", 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4 acceptor", "1 5 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "4 6 9 10 11 rings", "5 8 13 15 16 18 rings", "6 16 18 21 23 25 26 rings", "6 24 28 29 30 31 32 rings", "6 7 9 12 13 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }