PC-Compounds ::= { { id { id cid 60192560 }, 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 }, element { 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, 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, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 13, 47, 14, 18, 32, 35, 8, 10, 14, 11, 15, 18, 18, 28, 50, 9, 11, 36, 10, 12, 37, 13, 38, 39, 40, 16, 17, 41, 42, 15, 43, 44, 19, 45, 20, 46, 21, 48, 21, 49, 27, 23, 24, 29, 51, 25, 52, 53, 26, 54, 55, 26, 56, 57, 58, 59, 29, 30, 31, 32, 60, 33, 61, 34, 34, 62, 63, 64, 65, 66 }, order { single, single, double, 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, 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, triple, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 10, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 38, 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 }, conformers { { x { { -1263, 10, -4 }, { 23578, 10, -4 }, { 28161, 10, -4 }, { 87226, 10, -4 }, { 7705, 10, -4 }, { 25543, 10, -4 }, { 46039, 10, -4 }, { 2892, 10, -4 }, { -10073, 10, -4 }, { -534, 10, -3 }, { 12105, 10, -4 }, { -2352, 10, -3 }, { -10116, 10, -4 }, { 20426, 10, -4 }, { 30841, 10, -4 }, { -35447, 10, -4 }, { -23788, 10, -4 }, { 32975, 10, -4 }, { -47643, 10, -4 }, { -35983, 10, -4 }, { -47912, 10, -4 }, { -83776, 10, -4 }, { -84229, 10, -4 }, { -85788, 10, -4 }, { -7721, 10, -3 }, { -78241, 10, -4 }, { -60404, 10, -4 }, { 53875, 10, -4 }, { -70906, 10, -4 }, { 66847, 10, -4 }, { 48627, 10, -4 }, { 74571, 10, -4 }, { 5635, 10, -3 }, { 69323, 10, -4 }, { 94556, 10, -4 }, { 2374, 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-4 }, { -4974, 10, -4 }, { -7468, 10, -4 }, { 3341, 10, -4 }, { -1653, 10, -3 }, { -5632, 10, -4 }, { 17524, 10, -4 }, { 2292, 10, -4 }, { -338, 10, -3 }, { -6132, 10, -4 }, { -3478, 10, -4 }, { -13179, 10, -4 }, { -4478, 10, -4 }, { -1823, 10, -4 }, { -2322, 10, -4 }, { 2546, 10, -4 }, { 15628, 10, -4 }, { -7921, 10, -4 }, { 1259, 10, -3 }, { -2527, 10, -4 }, { -633, 10, -4 }, { -3697, 10, -4 }, { 79, 10, -3 }, { 937, 10, -4 }, { -3874, 10, -4 }, { 5393, 10, -4 }, { 582, 10, -4 }, { 5215, 10, -4 }, { 14338, 10, -4 }, { 2378, 10, -4 }, { -17391, 10, -4 }, { 114, 10, -4 }, { -21584, 10, -4 }, { -23993, 10, -4 }, { 20452, 10, -4 }, { 18859, 10, -4 }, { -10397, 10, -4 }, { 499, 10, -3 }, { -7811, 10, -4 }, { -3252, 10, -4 }, { 35377, 10, -4 }, { -4895, 10, -4 }, { -203, 10, -4 }, { -7212, 10, -4 }, { 2121, 10, -4 }, { 24059, 10, -4 }, { 18315, 10, -4 }, { -8636, 10, -4 }, { -17932, 10, -4 }, { 18105, 10, -4 }, { 15568, 10, -4 }, { -6903, 10, -4 }, { -5056, 10, -4 }, { 1104, 10, -4 }, { -7122, 10, -4 }, { 497, 10, -4 }, { 8539, 10, -4 }, { 23017, 10, -4 }, { 6169, 10, -4 }, { 17594, 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 "0396773000000002" }, { 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 { 1051698, 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 { 56129, 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 { "10100884 174 18261390023520643610", "10883706 17 18113623403760557091", "10952577 141 9078820918843173050", "11409948 8 18341038697913115754", "117089 54 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datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "5 22 23 24 25 26 rings", "6 12 16 17 19 20 21 rings", "6 28 30 31 32 33 34 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }