PC-Compounds ::= { { id { id cid 68505000 }, 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 }, element { cl, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22, 24, 24, 25, 26, 27, 27, 28, 28, 29, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 38, 32, 21, 29, 36, 30, 37, 13, 18, 22, 12, 21, 55, 19, 20, 23, 23, 24, 23, 25, 25, 31, 61, 15, 16, 39, 14, 21, 40, 17, 41, 42, 19, 43, 44, 20, 45, 46, 18, 47, 48, 49, 50, 51, 52, 53, 54, 56, 57, 58, 26, 27, 26, 28, 29, 59, 30, 60, 30, 32, 33, 34, 35, 62, 38, 63, 38, 64, 65, 66, 67, 68, 69, 70 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 21, below 40, 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 }, conformers { { x { { -13995, 10, -4 }, { -44395, 10, -4 }, { 63025, 10, -4 }, { -4843, 10, -3 }, { -63309, 10, -4 }, { 77019, 10, -4 }, { 44191, 10, -4 }, { 8404, 10, -4 }, { -10249, 10, -4 }, { -11323, 10, -4 }, { -31285, 10, -4 }, { 3653, 10, -3 }, { 62403, 10, -4 }, { 58872, 10, -4 }, { 2806, 10, -3 }, { 27686, 10, -4 }, { 72234, 10, -4 }, { 82109, 10, -4 }, { 16184, 10, -4 }, { 15879, 10, -4 }, { 56824, 10, -4 }, { 82783, 10, -4 }, { -5036, 10, -4 }, { -23153, 10, -4 }, { -24222, 10, -4 }, { -30789, 10, -4 }, { -29383, 10, -4 }, { -44274, 10, -4 }, { -42788, 10, -4 }, { -50245, 10, -4 }, { -27196, 10, -4 }, { -3396, 10, -3 }, { -16351, 10, -4 }, { -29877, 10, -4 }, { -12266, 10, -4 }, { -47605, 10, -4 }, { -7304, 10, -3 }, { -19031, 10, -4 }, { 43704, 10, -4 }, { 58766, 10, -4 }, { 52045, 10, -4 }, { 54199, 10, -4 }, { 24217, 10, -4 }, { 34199, 10, -4 }, { 33586, 10, -4 }, { 23776, 10, -4 }, { 74419, 10, -4 }, { 72356, 10, -4 }, { 92323, 10, -4 }, { 8183, 10, -3 }, { 10246, 10, -4 }, { 19674, 10, -4 }, { 19293, 10, -4 }, { 959, 10, -3 }, { 39779, 10, -4 }, { 78986, 10, -4 }, { 8058, 10, -3 }, { 93663, 10, -4 }, { -23699, 10, -4 }, { -50291, 10, -4 }, { -40494, 10, -4 }, { -10998, 10, -4 }, { -35242, 10, -4 }, { -3815, 10, -4 }, { -52594, 10, -4 }, { -52657, 10, -4 }, { -3715, 10, -3 }, { -72566, 10, -4 }, { -71531, 10, -4 }, { -82945, 10, -4 } }, y { { -70356, 10, -4 }, { -37334, 10, -4 }, { -3166, 10, -4 }, { 45412, 10, -4 }, { 22049, 10, -4 }, { 752, 10, -3 }, { 9286, 10, -4 }, { 7815, 10, -4 }, { 2027, 10, -3 }, { -3728, 10, -4 }, { -15263, 10, -4 }, { 686, 10, -3 }, { 7887, 10, -4 }, { -2421, 10, -4 }, { -5821, 10, -4 }, { 18837, 10, -4 }, { -8278, 10, -4 }, { 272, 10, -3 }, { -4154, 10, -4 }, { 20389, 10, -4 }, { 4031, 10, -4 }, { 20364, 10, -4 }, { 8114, 10, -4 }, { 20628, 10, -4 }, { -3009, 10, -4 }, { 8895, 10, -4 }, { 32741, 10, -4 }, { 939, 10, -3 }, { 33317, 10, -4 }, { 2163, 10, -3 }, { -28346, 10, -4 }, { -39239, 10, -4 }, { -30447, 10, -4 }, { -5223, 10, -3 }, { -43439, 10, -4 }, { 50046, 10, -4 }, { 23362, 10, -4 }, { -5433, 10, -3 }, { 542, 10, -3 }, { 17776, 10, -4 }, { -10276, 10, -4 }, { 2623, 10, -4 }, { -8382, 10, -4 }, { -14286, 10, -4 }, { 28081, 10, -4 }, { 17493, 10, -4 }, { -17318, 10, -4 }, { -10931, 10, -4 }, { -1124, 10, -4 }, { 1054, 10, -3 }, { -13342, 10, -4 }, { -3337, 10, -4 }, { 23515, 10, -4 }, { 28446, 10, -4 }, { 14532, 10, -4 }, { 23605, 10, -4 }, { 28214, 10, -4 }, { 1952, 10, -3 }, { 41996, 10, -4 }, { 394, 10, -4 }, { -14852, 10, -4 }, { -22136, 10, -4 }, { -60619, 10, -4 }, { -44927, 10, -4 }, { 59758, 10, -4 }, { 43099, 10, -4 }, { 51291, 10, -4 }, { 14806, 10, -4 }, { 32675, 10, -4 }, { 23611, 10, -4 } }, z { { -10016, 10, -4 }, { 13438, 10, -4 }, { 13007, 10, -4 }, { -7751, 10, -4 }, { -9895, 10, -4 }, { -6922, 10, -4 }, { 7331, 10, -4 }, { 12129, 10, -4 }, { 5578, 10, -4 }, { 7476, 10, -4 }, { 277, 10, -3 }, { 19326, 10, -4 }, { -8097, 10, -4 }, { -18819, 10, -4 }, { 18156, 10, -4 }, { 22779, 10, -4 }, { -23144, 10, -4 }, { -19772, 10, -4 }, { 866, 10, -3 }, { 13176, 10, -4 }, { 5222, 10, -4 }, { -3174, 10, -4 }, { 8202, 10, -4 }, { 182, 10, -3 }, { 3686, 10, -4 }, { 695, 10, -4 }, { -1092, 10, -4 }, { -3244, 10, -4 }, { -5015, 10, -4 }, { -6093, 10, -4 }, { -256, 10, -4 }, { 524, 10, -3 }, { -8774, 10, -4 }, { 222, 10, -3 }, { -11792, 10, -4 }, { -21216, 10, -4 }, { 457, 10, -4 }, { -6296, 10, -4 }, { 27501, 10, -4 }, { -11176, 10, -4 }, { -15408, 10, -4 }, { -27365, 10, -4 }, { 28119, 10, -4 }, { 14852, 10, -4 }, { 22828, 10, -4 }, { 32951, 10, -4 }, { -17324, 10, -4 }, { -33755, 10, -4 }, { -18973, 10, -4 }, { -27467, 10, -4 }, { 9351, 10, -4 }, { -1709, 10, -4 }, { 3236, 10, -4 }, { 1716, 10, -3 }, { -164, 10, -4 }, { 6576, 10, -4 }, { -10498, 10, -4 }, { -2223, 10, -4 }, { -292, 10, -4 }, { -4245, 10, -4 }, { 7053, 10, -4 }, { -13288, 10, -4 }, { 6577, 10, -4 }, { -18464, 10, -4 }, { -21807, 10, -4 }, { -28, 10, -1 }, { -24208, 10, -4 }, { 7268, 10, -4 }, { 6005, 10, -4 }, { -4167, 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 "04154DA800000001" }, { 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 { 1356238, 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 { 60933, 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 { "10290309 65 18341907242230815758", 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{ -1942, 10, -2 }, { 35, 10, -1 }, { 285, 10, -2 }, { -62, 10, -2 }, { 337, 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 { 1564757, 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 { 4061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 58, 87, 83, 95, 101, 71, 70, 68, 64, 89, 88, 76, 66, 34, 82, 75, 48, 51, 37, 86, 36, 26, 72, 27, 15, 43, 52, 74, 33, 105, 55, 63, 47, 17, 97, 67, 96, 30, 77, 9, 25, 24, 81, 106, 78, 42, 19, 39, 98, 32, 45, 49, 10, 60, 57, 103, 99, 90, 85, 61, 93, 80, 100, 79, 11, 22, 21, 28, 7, 91, 20, 53, 41, 62, 29, 65, 84, 8, 35, 54, 6, 18, 69, 12, 102, 40, 73, 38, 2, 46, 94, 4, 5, 23, 56, 14, 104, 16, 92, 31, 50, 13, 44, 3 } } } } }, 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 { "40", "1 -0.18", "10 -0.62", "11 -0.6", "12 0.3", "13 0.33", "18 0.27", "19 0.37", "2 -0.19", "20 0.37", "21 0.57", "22 0.27", "23 0.72", "24 0.31", "25 0.41", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.08", "31 0.1", "32 0.19", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 0.28", "38 0.18", "4 -0.36", "5 -0.36", "55 0.37", "59 0.15", "6 -0.81", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "7 -0.73", "8 -0.84", "9 -0.62" } }, { 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 { 102, 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 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "4 8 9 10 23 cation", "5 6 13 14 17 18 rings", "6 24 26 27 28 29 30 rings", "6 31 32 33 34 35 38 rings", "6 8 12 15 16 19 20 rings", "6 9 10 23 24 25 26 rings" } } }, count { heavy-atom 38, 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 6 } } }