PC-Compounds ::= { { id { id cid 60193654 }, 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, 70, 71, 72, 73 }, element { 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 33, 33, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 34, 19, 23, 66, 31, 37, 9, 13, 19, 15, 16, 25, 14, 20, 27, 9, 10, 11, 12, 38, 39, 14, 17, 15, 40, 41, 16, 42, 43, 14, 23, 44, 45, 46, 47, 48, 20, 26, 19, 21, 22, 49, 28, 24, 50, 51, 24, 52, 53, 54, 55, 56, 57, 30, 58, 59, 29, 60, 61, 62, 63, 31, 64, 31, 65, 32, 33, 34, 67, 35, 68, 36, 36, 69, 70, 71, 72, 73 }, order { single, double, 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, 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, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 23, below 44, 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, 70, 71, 72, 73 }, conformers { { x { { -69858, 10, -4 }, { -1085, 10, -4 }, { 9746, 10, -4 }, { 69581, 10, -4 }, { 2779, 10, -4 }, { -19323, 10, -4 }, { 38255, 10, -4 }, { 4824, 10, -4 }, { -2982, 10, -4 }, { 19727, 10, -4 }, { 723, 10, -4 }, { 877, 10, -4 }, { 16791, 10, -4 }, { 2461, 10, -3 }, { -14068, 10, -4 }, { -884, 10, -3 }, { 31124, 10, -4 }, { -19976, 10, -4 }, { -5338, 10, -4 }, { 42516, 10, -4 }, { -29301, 10, -4 }, { -29454, 10, -4 }, { 17451, 10, -4 }, { -40538, 10, -4 }, { -30195, 10, -4 }, { 32995, 10, -4 }, { 47161, 10, -4 }, { 55536, 10, -4 }, { 45957, 10, -4 }, { -42836, 10, -4 }, { 57054, 10, -4 }, { -50643, 10, -4 }, { -46743, 10, -4 }, { -62358, 10, -4 }, { -58457, 10, -4 }, { 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10, -2 }, { -38603, 10, -4 }, { -32133, 10, -4 }, { -13463, 10, -4 }, { -22795, 10, -4 }, { -9129, 10, -4 }, { -12676, 10, -4 } }, z { { 4213, 10, -4 }, { 11257, 10, -4 }, { -18615, 10, -4 }, { 2999, 10, -4 }, { -259, 10, -4 }, { 5902, 10, -4 }, { -3315, 10, -4 }, { -132, 10, -4 }, { -5133, 10, -4 }, { -1057, 10, -4 }, { -9199, 10, -4 }, { 14608, 10, -4 }, { -4175, 10, -4 }, { -298, 10, -3 }, { -7719, 10, -4 }, { 16029, 10, -4 }, { 461, 10, -4 }, { 9249, 10, -4 }, { 6911, 10, -4 }, { -1188, 10, -4 }, { -3037, 10, -4 }, { 15172, 10, -4 }, { -18307, 10, -4 }, { 6304, 10, -4 }, { 854, 10, -3 }, { 3268, 10, -4 }, { -4761, 10, -4 }, { -46, 10, -3 }, { 4042, 10, -4 }, { 1359, 10, -4 }, { 2156, 10, -4 }, { 6204, 10, -4 }, { -10135, 10, -4 }, { -446, 10, -4 }, { -16783, 10, -4 }, { -11941, 10, -4 }, { 969, 10, -4 }, { -16092, 10, -4 }, { -2478, 10, -4 }, { -6802, 10, -4 }, { -19734, 10, -4 }, { 19342, 10, -4 }, { 2065, 10, -3 }, { 2952, 10, -4 }, { -11232, 10, -4 }, { -14523, 10, -4 }, { 2612, 10, -3 }, { 15352, 10, -4 }, { 15339, 10, -4 }, { -10923, 10, -4 }, { -7646, 10, -4 }, { 25945, 10, -4 }, { 1258, 10, -3 }, { -25745, 10, -4 }, { -21261, 10, -4 }, { 11138, 10, -4 }, { 1933, 10, -4 }, { 19259, 10, -4 }, { 6198, 10, -4 }, { 4957, 10, -4 }, { 1998, 10, -4 }, { -2113, 10, -4 }, { -15143, 10, -4 }, { -1941, 10, -4 }, { 6188, 10, -4 }, { -27669, 10, -4 }, { 15139, 10, -4 }, { -1402, 10, -3 }, { -25732, 10, -4 }, { -17116, 10, -4 }, { 1928, 10, -4 }, { 87, 10, -2 }, { -9147, 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 "03967B7600000006" }, { 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 { 1081369, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1572295, 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 { 3977, 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 { 6, 81, 60, 89, 62, 84, 15, 87, 61, 93, 32, 72, 76, 79, 43, 71, 57, 67, 94, 35, 47, 80, 64, 19, 23, 41, 22, 45, 24, 78, 27, 83, 33, 44, 28, 82, 65, 8, 63, 42, 75, 68, 92, 85, 31, 88, 9, 51, 56, 48, 66, 34, 5, 55, 73, 36, 14, 54, 38, 52, 25, 50, 11, 53, 4, 74, 95, 16, 29, 86, 7, 21, 18, 59, 3, 37, 46, 17, 49, 90, 77, 12, 26, 30, 40, 70, 1, 2, 13, 69, 39, 58, 91, 10, 20 } } } } }, 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 { "39", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 0.27", "16 0.27", "18 0.05", "19 0.58", "2 -0.57", "20 -0.15", "23 0.28", "25 0.41", "26 -0.15", "27 0.26", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.14", "31 0.08", "32 -0.15", "33 -0.15", "34 0.19", "35 -0.15", "36 -0.15", "37 0.28", "4 -0.36", "5 -0.66", "6 -0.81", "60 0.15", "64 0.15", "65 0.15", "66 0.4", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "8 0.18", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 84, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "4 18 21 22 24 rings", "5 7 10 14 17 20 rings", "6 17 20 26 28 29 31 rings", "6 30 32 33 34 35 36 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 rings" } } }, count { heavy-atom 37, 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 1 } } }