PC-Compounds ::= { { id { id cid 60187365 }, 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 }, 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 19, 61, 27, 28, 20, 30, 32, 9, 13, 16, 10, 11, 20, 14, 17, 24, 9, 10, 11, 12, 33, 34, 35, 36, 37, 38, 14, 15, 14, 19, 39, 17, 23, 18, 40, 41, 25, 21, 22, 42, 43, 44, 26, 27, 45, 46, 28, 47, 48, 29, 49, 50, 51, 52, 30, 53, 31, 54, 55, 56, 57, 58, 59, 30, 60, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, 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, double, 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 19, below 39, 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 }, conformers { { x { { -19899, 10, -4 }, { -66987, 10, -4 }, { 24344, 10, -4 }, { 48132, 10, -4 }, { -20986, 10, -4 }, { 15533, 10, -4 }, { 3151, 10, -4 }, { 2924, 10, -4 }, { -10755, 10, -4 }, { 4505, 10, -4 }, { 13781, 10, -4 }, { 6853, 10, -4 }, { -16772, 10, -4 }, { -2634, 10, -4 }, { 18856, 10, -4 }, { -25716, 10, -4 }, { 16251, 10, -4 }, { -3904, 10, -3 }, { -18583, 10, -4 }, { 24406, 10, -4 }, { -49738, 10, -4 }, { -43868, 10, -4 }, { 31668, 10, -4 }, { -3364, 10, -4 }, { 25868, 10, -4 }, { 34601, 10, -4 }, { -63291, 10, -4 }, { -5775, 10, -3 }, { 41363, 10, -4 }, { 38491, 10, -4 }, { 44079, 10, -4 }, { 4458, 10, -3 }, { -9252, 10, -4 }, { -14704, 10, -4 }, { 7497, 10, -4 }, { -3715, 10, -4 }, { 10263, 10, -4 }, { 22717, 10, -4 }, { -23109, 10, -4 }, { -18341, 10, -4 }, { -27216, 10, -4 }, { -38058, 10, -4 }, { -27806, 10, -4 }, { -10175, 10, -4 }, { -5055, 10, -3 }, { -47124, 10, -4 }, { -36836, 10, -4 }, { -44321, 10, -4 }, { 34171, 10, -4 }, { 409, 10, -4 }, { -14114, 10, -4 }, { -1128, 10, -4 }, { 23168, 10, -4 }, { 29436, 10, -4 }, { 40197, 10, -4 }, { -70984, 10, -4 }, { -63246, 10, -4 }, { -57573, 10, -4 }, { -61425, 10, -4 }, { 51233, 10, -4 }, { -2108, 10, -3 }, { 49435, 10, -4 }, { 51526, 10, -4 }, { 38774, 10, -4 }, { 53402, 10, -4 }, { 36612, 10, -4 }, { 42143, 10, -4 } }, y { { 27662, 10, -4 }, { -3184, 10, -4 }, { -43095, 10, -4 }, { 34521, 10, -4 }, { -506, 10, -3 }, { -29024, 10, -4 }, { 23043, 10, -4 }, { -13627, 10, -4 }, { -14727, 10, -4 }, { -22491, 10, -4 }, { -22286, 10, -4 }, { 1279, 10, -4 }, { 9109, 10, -4 }, { 11024, 10, -4 }, { 7329, 10, -4 }, { -8054, 10, -4 }, { 21092, 10, -4 }, { -1172, 10, -4 }, { 13614, 10, -4 }, { -38413, 10, -4 }, { -5466, 10, -4 }, { -4111, 10, -4 }, { 2802, 10, -4 }, { 35965, 10, -4 }, { 3046, 10, -3 }, { -42712, 10, -4 }, { 463, 10, -4 }, { 1745, 10, -4 }, { 12076, 10, -4 }, { 25693, 10, -4 }, { -52781, 10, -4 }, { 48329, 10, -4 }, { -13054, 10, -4 }, { -24947, 10, -4 }, { -17423, 10, -4 }, { -29387, 10, -4 }, { -29077, 10, -4 }, { -1708, 10, -3 }, { 15583, 10, -4 }, { -5179, 10, -4 }, { -18881, 10, -4 }, { 972, 10, -3 }, { 9488, 10, -4 }, { 10733, 10, -4 }, { -16412, 10, -4 }, { -235, 10, -3 }, { -62, 10, -4 }, { -14975, 10, -4 }, { -7759, 10, -4 }, { 41725, 10, -4 }, { 34828, 10, -4 }, { 41155, 10, -4 }, { 40938, 10, -4 }, { -47123, 10, -4 }, { -3394, 10, -3 }, { -3384, 10, -4 }, { 11389, 10, -4 }, { 12702, 10, -4 }, { -1172, 10, -4 }, { 8519, 10, -4 }, { 30409, 10, -4 }, { -48577, 10, -4 }, { -55898, 10, -4 }, { -61745, 10, -4 }, { 53892, 10, -4 }, { 50379, 10, -4 }, { 51973, 10, -4 } }, z { { -25694, 10, -4 }, { 13544, 10, -4 }, { 14666, 10, -4 }, { 11645, 10, -4 }, { -9636, 10, -4 }, { -1202, 10, -4 }, { -3705, 10, -4 }, { -7068, 10, -4 }, { -14288, 10, -4 }, { 5549, 10, -4 }, { -13904, 10, -4 }, { -476, 10, -3 }, { -11084, 10, -4 }, { -6666, 10, -4 }, { -32, 10, -3 }, { 3869, 10, -4 }, { 193, 10, -4 }, { 6698, 10, -4 }, { -25625, 10, -4 }, { 3292, 10, -4 }, { -3408, 10, -4 }, { 20946, 10, -4 }, { 3442, 10, -4 }, { -3381, 10, -4 }, { 4169, 10, -4 }, { -6913, 10, -4 }, { 251, 10, -4 }, { 2324, 10, -3 }, { 7436, 10, -4 }, { 7774, 10, -4 }, { -842, 10, -4 }, { 11784, 10, -4 }, { -25041, 10, -4 }, { -13586, 10, -4 }, { 1477, 10, -3 }, { 7692, 10, -4 }, { -2174, 10, -3 }, { -17441, 10, -4 }, { -5002, 10, -4 }, { 11465, 10, -4 }, { 4931, 10, -4 }, { 6128, 10, -4 }, { -29865, 10, -4 }, { -32031, 10, -4 }, { -339, 10, -3 }, { -13577, 10, -4 }, { 28309, 10, -4 }, { 22435, 10, -4 }, { 3295, 10, -4 }, { 511, 10, -3 }, { -197, 10, -3 }, { -1273, 10, -3 }, { 4219, 10, -4 }, { -15505, 10, -4 }, { -10329, 10, -4 }, { -652, 10, -3 }, { -662, 10, -4 }, { 2288, 10, -3 }, { 3313, 10, -3 }, { 10291, 10, -4 }, { -34945, 10, -4 }, { 7739, 10, -4 }, { -8236, 10, -4 }, { 2549, 10, -4 }, { 15122, 10, -4 }, { 19015, 10, -4 }, { 1745, 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 "039662E500000001" }, { 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 { 843152, 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 { 66151, 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 { "10382601 240 18342462551304515679", "10411042 1 18052256198493036326", "11227688 84 17548407116857968895", "11297750 10 18043249037876430077", "12293681 160 16677508068104641660", "12422481 6 18262226811328022473", "12788726 201 16825287928725881774", "12988421 55 18125420146141505960", 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TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3437, 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 { 1, 16, 13, 10, 17, 15, 9, 4, 12, 3, 18, 11, 2, 5, 14, 7, 8, 6 } } } } }, 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 { "31", "1 -0.68", "10 0.22", "11 0.22", "12 -0.16", "13 0.45", "14 -0.33", "16 0.27", "17 -0.15", "19 0.28", "2 -0.56", "20 0.57", "23 -0.15", "24 0.26", "25 -0.15", "26 0.06", "27 0.28", "28 0.28", "29 -0.15", "3 -0.57", "30 0.08", "32 0.28", "4 -0.36", "49 0.15", "5 -0.81", "53 0.15", "6 -0.51", "60 0.15", "61 0.4", "7 0.05", "8 0.16", "9 0.27" } }, { 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 31 hydrophobe", "1 4 acceptor", "1 5 cation", "1 7 cation", "4 6 8 10 11 rings", "5 7 12 14 15 17 rings", "6 15 17 23 25 29 30 rings", "6 2 18 21 22 27 28 rings", "6 5 8 9 12 13 14 rings" } } }, count { heavy-atom 32, 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 } } }