PC-Compounds ::= { { id { id cid 57390429 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 24, 25, 5, 11, 43, 11, 13, 14, 12, 13, 6, 7, 32, 8, 33, 34, 9, 35, 36, 10, 37, 38, 10, 39, 40, 41, 42, 12, 15, 16, 17, 44, 19, 20, 18, 45, 18, 21, 46, 22, 47, 23, 48, 49, 50, 51, 24, 52, 24, 53, 26, 54, 55, 27, 28, 29, 56, 30, 57, 31, 58, 31, 59, 60 }, order { 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, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 { { 37777, 10, -4 }, { -25213, 10, -4 }, { -39072, 10, -4 }, { -24018, 10, -4 }, { -13673, 10, -4 }, { -14845, 10, -4 }, { -12287, 10, -4 }, { -2568, 10, -3 }, { -23124, 10, -4 }, { -23841, 10, -4 }, { -26746, 10, -4 }, { -17698, 10, -4 }, { -36883, 10, -4 }, { -51715, 10, -4 }, { -3469, 10, -4 }, { -48391, 10, -4 }, { -62604, 10, -4 }, { -60665, 10, -4 }, { 2943, 10, -4 }, { 3982, 10, -4 }, { -76615, 10, -4 }, { 16803, 10, -4 }, { 1784, 10, -3 }, { 24252, 10, -4 }, { 44782, 10, -4 }, { 5942, 10, -3 }, { 67711, 10, -4 }, { 64736, 10, -4 }, { 81318, 10, -4 }, { 78343, 10, -4 }, { 86633, 10, -4 }, { -4437, 10, -4 }, { -5214, 10, -4 }, { -16839, 10, -4 }, { -1254, 10, -3 }, { -2484, 10, -4 }, { -35575, 10, -4 }, { -25436, 10, -4 }, { -21029, 10, -4 }, { -32883, 10, -4 }, { -14634, 10, -4 }, { -32116, 10, -4 }, { -33466, 10, -4 }, { -52443, 10, -4 }, { -47137, 10, -4 }, { -69465, 10, -4 }, { -272, 10, -3 }, { -864, 10, -4 }, { -81616, 10, -4 }, { -8237, 10, -3 }, { -76903, 10, -4 }, { 21743, 10, -4 }, { 22975, 10, -4 }, { 43429, 10, -4 }, { 41304, 10, -4 }, { 63686, 10, -4 }, { 58381, 10, -4 }, { 87771, 10, -4 }, { 82482, 10, -4 }, { 97226, 10, -4 } }, y { { -6986, 10, -4 }, { 11465, 10, -4 }, { -758, 10, -3 }, { -23791, 10, -4 }, { 19388, 10, -4 }, { 23676, 10, -4 }, { 31478, 10, -4 }, { 3423, 10, -3 }, { 4201, 10, -3 }, { 4623, 10, -3 }, { -1878, 10, -4 }, { -12024, 10, -4 }, { -20954, 10, -4 }, { -1812, 10, -4 }, { -10742, 10, -4 }, { -28984, 10, -4 }, { -9391, 10, -4 }, { -23494, 10, -4 }, { -12945, 10, -4 }, { -7277, 10, -4 }, { -4224, 10, -4 }, { -11678, 10, -4 }, { -6011, 10, -4 }, { -8211, 10, -4 }, { -3424, 10, -4 }, { -2263, 10, -4 }, { -13417, 10, -4 }, { 9977, 10, -4 }, { -12334, 10, -4 }, { 11061, 10, -4 }, { -95, 10, -4 }, { 13817, 10, -4 }, { 27842, 10, -4 }, { 15066, 10, -4 }, { 2827, 10, -3 }, { 36135, 10, -4 }, { 29801, 10, -4 }, { 3757, 10, -3 }, { 50794, 10, -4 }, { 38192, 10, -4 }, { 5154, 10, -3 }, { 53274, 10, -4 }, { 1683, 10, -3 }, { 8704, 10, -4 }, { -39464, 10, -4 }, { -29574, 10, -4 }, { -15649, 10, -4 }, { -5572, 10, -4 }, { -545, 10, -3 }, { -962, 10, -3 }, { 6422, 10, -4 }, { -13403, 10, -4 }, { -3322, 10, -4 }, { -11085, 10, -4 }, { 6257, 10, -4 }, { -23015, 10, -4 }, { 18737, 10, -4 }, { -21021, 10, -4 }, { 20589, 10, -4 }, { 749, 10, -4 } }, z { { -465, 10, -3 }, { -6337, 10, -4 }, { -1132, 10, -4 }, { 2142, 10, -4 }, { -2521, 10, -4 }, { 12139, 10, -4 }, { -11828, 10, -4 }, { 14369, 10, -4 }, { -9508, 10, -4 }, { 5134, 10, -4 }, { -3044, 10, -4 }, { -979, 10, -4 }, { 201, 10, -3 }, { -1982, 10, -4 }, { -1908, 10, -4 }, { 445, 10, -3 }, { 323, 10, -4 }, { 3652, 10, -4 }, { -14098, 10, -4 }, { 9364, 10, -4 }, { -313, 10, -4 }, { -15018, 10, -4 }, { 8446, 10, -4 }, { -3746, 10, -4 }, { 726, 10, -3 }, { 4173, 10, -4 }, { 5357, 10, -4 }, { 112, 10, -4 }, { 2481, 10, -4 }, { -2766, 10, -4 }, { -158, 10, -3 }, { -3924, 10, -4 }, { 15362, 10, -4 }, { 18622, 10, -4 }, { -22314, 10, -4 }, { -10179, 10, -4 }, { 12704, 10, -4 }, { 24805, 10, -4 }, { -15724, 10, -4 }, { -12721, 10, -4 }, { 7851, 10, -4 }, { 6542, 10, -4 }, { -885, 10, -3 }, { -4471, 10, -4 }, { 6931, 10, -4 }, { 5504, 10, -4 }, { -2298, 10, -3 }, { 1895, 10, -3 }, { 9353, 10, -4 }, { -791, 10, -3 }, { -2872, 10, -4 }, { -24541, 10, -4 }, { 17611, 10, -4 }, { 1501, 10, -3 }, { 11103, 10, -4 }, { 8488, 10, -4 }, { -875, 10, -4 }, { 3398, 10, -4 }, { -5936, 10, -4 }, { -3822, 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 "036BB55D00000001" }, { 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 { 836431, 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 { 45788, 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 { "10050765 1 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{ -6, 10, -2 }, { 4, 10, -1 }, { -1, 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 { 1348849, 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 { 3348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 27, 42, 11, 38, 22, 18, 10, 15, 39, 26, 16, 43, 5, 33, 19, 35, 2, 7, 34, 41, 23, 17, 3, 32, 12, 31, 13, 29, 30, 14, 37, 8, 9, 6, 21, 44, 36, 40, 28, 25, 24, 4 } } } } }, 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 -0.36", "11 -0.07", "12 0.17", "13 0.14", "14 -0.18", "15 0.05", "16 -0.11", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.85", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 0.08", "25 0.42", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.33", "30 -0.15", "31 -0.15", "4 -0.57", "43 0.4", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.37", "52 0.15", "53 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.15" } }, { 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 { 72, 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "3 3 4 13 cation", "5 3 4 11 12 13 rings", "6 15 19 20 22 23 24 rings", "6 26 27 28 29 30 31 rings", "6 3 13 14 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }