PC-Compounds ::= { { id { id cid 56842500 }, 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 }, element { p, f, o, o, o, o, o, o, o, o, 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, 1, 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31 }, aid2 { 6, 8, 9, 10, 14, 15, 54, 19, 56, 25, 30, 32, 61, 62, 12, 15, 17, 22, 13, 16, 33, 14, 21, 34, 19, 20, 18, 25, 18, 35, 36, 19, 37, 38, 26, 39, 40, 24, 27, 28, 23, 41, 42, 43, 44, 45, 24, 46, 47, 29, 30, 48, 49, 50, 51, 52, 53, 31, 55, 32, 57, 58, 59, 32, 60 }, order { single, single, single, double, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 15, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 14, bottom 21, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 19, below 20, parity any, type tetrahedral }, tetrahedral { center 15, above 3, top 11, bottom 18, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 15, top 26, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 17, bottom 14, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 14, top 24, bottom 27, below 28, 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 }, conformers { { x { { 61206, 10, -4 }, { -21196, 10, -4 }, { 21687, 10, -4 }, { -759, 10, -3 }, { 39598, 10, -4 }, { 52838, 10, -4 }, { -68166, 10, -4 }, { 62007, 10, -4 }, { 50704, 10, -4 }, { 74436, 10, -4 }, { 8655, 10, -4 }, { -2887, 10, -4 }, { -16459, 10, -4 }, { -20202, 10, -4 }, { 20681, 10, -4 }, { 27, 10, -2 }, { 5106, 10, -4 }, { 17369, 10, -4 }, { -866, 10, -3 }, { -34514, 10, -4 }, { -27294, 10, -4 }, { 11021, 10, -4 }, { -41164, 10, -4 }, { -44406, 10, -4 }, { 3407, 10, -3 }, { 26509, 10, -4 }, { -356, 10, -2 }, { -38315, 10, -4 }, { -55157, 10, -4 }, { 40269, 10, -4 }, { -48995, 10, -4 }, { -58253, 10, -4 }, { -4139, 10, -4 }, { -15772, 10, -4 }, { -2723, 10, -4 }, { 2066, 10, -4 }, { 4937, 10, -4 }, { 12822, 10, -4 }, { 17667, 10, -4 }, { -1075, 10, -3 }, { -24941, 10, -4 }, { -27424, 10, -4 }, { 14812, 10, -4 }, { 1983, 10, -4 }, { 18362, 10, -4 }, { -41683, 10, -4 }, { -48489, 10, -4 }, { 23001, 10, -4 }, { 3675, 10, -3 }, { 26502, 10, -4 }, { -31232, 10, -4 }, { -46085, 10, -4 }, { -30654, 10, -4 }, { 14214, 10, -4 }, { -31987, 10, -4 }, { -686, 10, -4 }, { -6189, 10, -3 }, { 33697, 10, -4 }, { 41899, 10, -4 }, { -51167, 10, -4 }, { 67451, 10, -4 }, { 53756, 10, -4 } }, y { { -1927, 10, -3 }, { -4376, 10, -4 }, { 6477, 10, -4 }, { -1366, 10, -3 }, { 16716, 10, -4 }, { -5805, 10, -4 }, { -1699, 10, -3 }, { -1909, 10, -3 }, { -31178, 10, -4 }, { -20422, 10, -4 }, { 6667, 10, -4 }, { 152, 10, -2 }, { 12369, 10, -4 }, { -2697, 10, -4 }, { 1252, 10, -3 }, { 29379, 10, -4 }, { -812, 10, -3 }, { 27702, 10, -4 }, { -12263, 10, -4 }, { -6132, 10, -4 }, { 21666, 10, -4 }, { 8956, 10, -4 }, { 18467, 10, -4 }, { 3903, 10, -4 }, { 9172, 10, -4 }, { 37698, 10, -4 }, { -5082, 10, -4 }, { -20429, 10, -4 }, { 363, 10, -4 }, { -3909, 10, -4 }, { -24018, 10, -4 }, { -13815, 10, -4 }, { 12811, 10, -4 }, { 14474, 10, -4 }, { 36181, 10, -4 }, { 33504, 10, -4 }, { -10046, 10, -4 }, { -1461, 10, -3 }, { 30139, 10, -4 }, { -22245, 10, -4 }, { 32105, 10, -4 }, { 20893, 10, -4 }, { 18966, 10, -4 }, { 7809, 10, -4 }, { 18, 10, -2 }, { 20882, 10, -4 }, { 24963, 10, -4 }, { 47887, 10, -4 }, { 37164, 10, -4 }, { 36587, 10, -4 }, { 4147, 10, -4 }, { -5317, 10, -4 }, { -13431, 10, -4 }, { 9431, 10, -4 }, { -28415, 10, -4 }, { -20254, 10, -4 }, { 7746, 10, -4 }, { -12166, 10, -4 }, { -374, 10, -3 }, { -34434, 10, -4 }, { -25858, 10, -4 }, { -40478, 10, -4 } }, z { { 1205, 10, -4 }, { 12288, 10, -4 }, { 18361, 10, -4 }, { -19757, 10, -4 }, { -8475, 10, -4 }, { -2202, 10, -4 }, { 15331, 10, -4 }, { 17355, 10, -4 }, { -1866, 10, -4 }, { -5784, 10, -4 }, { -2664, 10, -4 }, { 3052, 10, -4 }, { -3591, 10, -4 }, { -144, 10, -3 }, { 5419, 10, -4 }, { 2485, 10, -4 }, { 5, 10, -4 }, { 7177, 10, -4 }, { -5688, 10, -4 }, { -7174, 10, -4 }, { 2186, 10, -4 }, { -17857, 10, -4 }, { -3259, 10, -4 }, { -1126, 10, -4 }, { -485, 10, -4 }, { 174, 10, -4 }, { -22564, 10, -4 }, { -359, 10, -3 }, { 6087, 10, -4 }, { 3946, 10, -4 }, { 3601, 10, -4 }, { 8847, 10, -4 }, { 1373, 10, -3 }, { -1431, 10, -3 }, { 914, 10, -3 }, { -7647, 10, -4 }, { 10801, 10, -4 }, { -427, 10, -3 }, { 1789, 10, -3 }, { -1671, 10, -4 }, { -2, 10, -2 }, { 13139, 10, -4 }, { -20081, 10, -4 }, { -23864, 10, -4 }, { -2174, 10, -3 }, { -13936, 10, -4 }, { 1688, 10, -4 }, { 2222, 10, -4 }, { 3999, 10, -4 }, { -10705, 10, -4 }, { -2649, 10, -3 }, { -25819, 10, -4 }, { -27646, 10, -4 }, { 23817, 10, -4 }, { -7402, 10, -4 }, { -21592, 10, -4 }, { 10313, 10, -4 }, { 1219, 10, -4 }, { 14747, 10, -4 }, { 566, 10, -3 }, { 21912, 10, -4 }, { -1228, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0363590400000001" }, { 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 { 795749, 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 { 71184, 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 { "10 15 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fval { 54, 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 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 8 9 10 anion", "5 11 12 15 16 18 rings", "6 11 12 13 14 17 19 rings", "6 13 14 20 21 23 24 rings", "6 20 24 28 29 31 32 rings" } } }, count { heavy-atom 32, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }