PC-Compounds ::= { { id { id cid 60190880 }, 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 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 14, 61, 15, 30, 33, 8, 11, 15, 9, 13, 17, 15, 18, 49, 8, 9, 10, 34, 12, 35, 14, 36, 11, 37, 38, 39, 40, 13, 16, 19, 41, 42, 20, 43, 44, 45, 46, 21, 22, 47, 23, 48, 23, 27, 24, 50, 51, 25, 52, 53, 54, 26, 55, 56, 26, 57, 58, 59, 60, 28, 29, 30, 62, 31, 63, 32, 32, 64, 65, 66, 67, 68 }, order { 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, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 12, bottom 7, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 14, bottom 7, below 36, parity counterclockwise, 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 }, conformers { { x { { 63255, 10, -4 }, { -11865, 10, -4 }, { -38471, 10, -4 }, { 3277, 10, -4 }, { 40855, 10, -4 }, { -18659, 10, -4 }, { 26364, 10, -4 }, { 15261, 10, -4 }, { 40262, 10, -4 }, { 21886, 10, -4 }, { 6774, 10, -4 }, { 17671, 10, -4 }, { 30187, 10, -4 }, { 50801, 10, -4 }, { -928, 10, -3 }, { 7327, 10, -4 }, { 53606, 10, -4 }, { -32153, 10, -4 }, { 31385, 10, -4 }, { 8924, 10, -4 }, { -41394, 10, -4 }, { -37537, 10, -4 }, { 20953, 10, -4 }, { -44427, 10, -4 }, { -40578, 10, -4 }, { -49875, 10, -4 }, { -1891, 10, -4 }, { -15126, 10, -4 }, { 913, 10, -4 }, { -25558, 10, -4 }, { -9519, 10, -4 }, { -22754, 10, -4 }, { -40616, 10, -4 }, { 25981, 10, -4 }, { 144, 10, -2 }, { 42068, 10, -4 }, { 24381, 10, -4 }, { 26379, 10, -4 }, { 3894, 10, -4 }, { 145, 10, -3 }, { 48465, 10, -4 }, { 51642, 10, -4 }, { -1831, 10, -4 }, { 60295, 10, -4 }, { 52218, 10, -4 }, { 58811, 10, -4 }, { -31798, 10, -4 }, { 40602, 10, -4 }, { -1645, 10, -3 }, { -36923, 10, -4 }, { -50839, 10, -4 }, { -4676, 10, -3 }, { -3038, 10, -3 }, { 22689, 10, -4 }, { -51699, 10, -4 }, { -35317, 10, -4 }, { -31264, 10, -4 }, { -45209, 10, -4 }, { -59749, 10, -4 }, { -51289, 10, -4 }, { 69805, 10, -4 }, { -17076, 10, -4 }, { 11054, 10, -4 }, { -7342, 10, -4 }, { -30837, 10, -4 }, { -51444, 10, -4 }, { -36843, 10, -4 }, { -36572, 10, -4 } }, y { { 21263, 10, -4 }, { 9535, 10, -4 }, { -34971, 10, -4 }, { 18152, 10, -4 }, { 306, 10, -3 }, { 2641, 10, -3 }, { 21368, 10, -4 }, { 11624, 10, -4 }, { 15009, 10, -4 }, { 26336, 10, -4 }, { 27337, 10, -4 }, { -2391, 10, -4 }, { -6109, 10, -4 }, { 25602, 10, -4 }, { 17421, 10, -4 }, { -11934, 10, -4 }, { -1496, 10, -4 }, { 27187, 10, -4 }, { -19368, 10, -4 }, { -24906, 10, -4 }, { 17362, 10, -4 }, { 41511, 10, -4 }, { -28613, 10, -4 }, { 2171, 10, -3 }, { 45819, 10, -4 }, { 3595, 10, -3 }, { -34453, 10, -4 }, { -30059, 10, -4 }, { -48051, 10, -4 }, { -39261, 10, -4 }, { -57252, 10, -4 }, { -52858, 10, -4 }, { -20935, 10, -4 }, { 29948, 10, -4 }, { 10946, 10, -4 }, { 11629, 10, -4 }, { 19187, 10, -4 }, { 35943, 10, -4 }, { 37499, 10, -4 }, { 24544, 10, -4 }, { 35124, 10, -4 }, { 27367, 10, -4 }, { -9137, 10, -4 }, { 6696, 10, -4 }, { -6856, 10, -4 }, { -7967, 10, -4 }, { 2431, 10, -3 }, { -23003, 10, -4 }, { 31872, 10, -4 }, { 7379, 10, -4 }, { 16562, 10, -4 }, { 42191, 10, -4 }, { 48524, 10, -4 }, { -38505, 10, -4 }, { 14823, 10, -4 }, { 21046, 10, -4 }, { 46765, 10, -4 }, { 55753, 10, -4 }, { 36246, 10, -4 }, { 38972, 10, -4 }, { 28104, 10, -4 }, { -19505, 10, -4 }, { -51905, 10, -4 }, { -67833, 10, -4 }, { -60072, 10, -4 }, { -19304, 10, -4 }, { -172, 10, -2 }, { -15431, 10, -4 } }, z { { 6325, 10, -4 }, { 17663, 10, -4 }, { 205, 10, -4 }, { 2385, 10, -4 }, { -4016, 10, -4 }, { 3537, 10, -4 }, { 3955, 10, -4 }, { 793, 10, -3 }, { 4609, 10, -4 }, { -9889, 10, -4 }, { -8461, 10, -4 }, { 2485, 10, -4 }, { -31, 10, -2 }, { 1229, 10, -4 }, { 8533, 10, -4 }, { 3473, 10, -4 }, { -9508, 10, -4 }, { 8677, 10, -4 }, { -7885, 10, -4 }, { -1279, 10, -4 }, { 1401, 10, -4 }, { 7871, 10, -4 }, { -7015, 10, -4 }, { -12937, 10, -4 }, { -6478, 10, -4 }, { -1347, 10, -3 }, { -21, 10, -3 }, { -53, 10, -3 }, { 1148, 10, -4 }, { 507, 10, -4 }, { 2188, 10, -4 }, { 1864, 10, -4 }, { -1204, 10, -4 }, { 10834, 10, -4 }, { 18846, 10, -4 }, { 14917, 10, -4 }, { -1781, 10, -3 }, { -12585, 10, -4 }, { -5556, 10, -4 }, { -17602, 10, -4 }, { 6111, 10, -4 }, { -9547, 10, -4 }, { 8498, 10, -4 }, { -1221, 10, -3 }, { -18964, 10, -4 }, { -2371, 10, -4 }, { 19258, 10, -4 }, { -1235, 10, -3 }, { -4702, 10, -4 }, { 1248, 10, -4 }, { 6929, 10, -4 }, { 13781, 10, -4 }, { 12328, 10, -4 }, { -11162, 10, -4 }, { -17387, 10, -4 }, { -19009, 10, -4 }, { -12182, 10, -4 }, { -6388, 10, -4 }, { -8699, 10, -4 }, { -23907, 10, -4 }, { 4126, 10, -4 }, { -2019, 10, -4 }, { 175, 10, -3 }, { 3317, 10, -4 }, { 2695, 10, -4 }, { -1201, 10, -4 }, { -10784, 10, -4 }, { 7356, 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 "039670A000000001" }, { 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 { 1104082, 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 { 56053, 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 { 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10, -2 }, { 45, 10, -2 }, { -68, 10, -2 }, { 103, 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 { 1394179, 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 { 355, 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, 17, 8, 7, 34, 32, 33, 13, 6, 35, 12, 3, 29, 10, 18, 28, 19, 14, 15, 9, 5, 2, 24, 27, 11, 22, 23, 25, 20, 4, 21, 26, 16, 31, 30 } } } } }, 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 { "33", "1 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}, count { heavy-atom 33, 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 2 } } }