PC-Compounds ::= { { id { id cid 60189724 }, 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, 74, 75, 76, 77, 78 }, element { f, o, o, 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, 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, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 27, 27, 29, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 43, 24, 64, 25, 28, 31, 36, 12, 37, 15, 19, 25, 20, 21, 28, 18, 23, 27, 25, 32, 63, 28, 33, 65, 38, 14, 15, 16, 17, 18, 22, 44, 45, 20, 46, 47, 21, 48, 49, 19, 24, 50, 51, 52, 53, 54, 23, 26, 29, 55, 56, 30, 57, 58, 59, 60, 31, 61, 31, 62, 34, 35, 37, 38, 39, 66, 40, 67, 68, 69, 70, 41, 42, 43, 71, 43, 72, 73, 74, 75, 76, 77, 78 }, order { single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 7, top 24, bottom 18, below 50, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 6132, 10, -4 }, { 35748, 10, -4 }, { -5657, 10, -4 }, { -42077, 10, -4 }, { 5338, 10, -3 }, { -81317, 10, -4 }, { 12371, 10, -4 }, { -23725, 10, -4 }, { 40839, 10, -4 }, { 15537, 10, -4 }, { -4555, 10, -3 }, { -80842, 10, -4 }, { 4241, 10, -4 }, { 18936, 10, -4 }, { 3655, 10, -4 }, { -318, 10, -3 }, { -2616, 10, -4 }, { 28728, 10, -4 }, { 26956, 10, -4 }, { -14312, 10, -4 }, { -17842, 10, -4 }, { 2554, 10, -3 }, { 39211, 10, -4 }, { 33625, 10, -4 }, { 6472, 10, -4 }, { 21362, 10, -4 }, { 53549, 10, -4 }, { -37639, 10, -4 }, { 48796, 10, -4 }, { 30829, 10, -4 }, { 44351, 10, -4 }, { 13133, 10, -4 }, { -59695, 10, -4 }, { 23412, 10, -4 }, { 488, 10, -4 }, { 67089, 10, -4 }, { -68664, 10, -4 }, { -67826, 10, -4 }, { 21046, 10, -4 }, { -1879, 10, -4 }, { -67378, 10, -4 }, { -63627, 10, -4 }, { 8401, 10, -4 }, { -6666, 10, -4 }, { 711, 10, -3 }, { 376, 10, -3 }, { -785, 10, -3 }, { 1164, 10, -4 }, { -23, 10, -4 }, { 31331, 10, -4 }, { -10324, 10, -4 }, { -19476, 10, -4 }, { -20876, 10, -4 }, { -22203, 10, -4 }, { 43352, 10, -4 }, { 27393, 10, -4 }, { 10892, 10, -4 }, { 59212, 10, -4 }, { 52093, 10, -4 }, { 58972, 10, -4 }, { 59188, 10, -4 }, { 27487, 10, -4 }, { 25105, 10, -4 }, { 39887, 10, -4 }, { -41045, 10, -4 }, { 33311, 10, -4 }, { -7805, 10, -4 }, { 68841, 10, -4 }, { 70779, 10, -4 }, { 72846, 10, -4 }, { 29046, 10, -4 }, { -11703, 10, -4 }, { -66013, 10, -4 }, { -76446, 10, -4 }, { -59072, 10, -4 }, { -56991, 10, -4 }, { -7217, 10, -3 }, { -5823, 10, -3 } }, y { { 79309, 10, -4 }, { 24184, 10, -4 }, { 26338, 10, -4 }, { -31292, 10, -4 }, { -52785, 10, -4 }, { -14844, 10, -4 }, { 118, 10, -2 }, { -18827, 10, -4 }, { -10058, 10, -4 }, { 34576, 10, -4 }, { -10394, 10, -4 }, { -1006, 10, -4 }, { -11417, 10, -4 }, { -14317, 10, -4 }, { 482, 10, -4 }, { -23457, 10, -4 }, { -7359, 10, -4 }, { -4894, 10, -4 }, { 8895, 10, -4 }, { -29244, 10, -4 }, { -6747, 10, -4 }, { -25654, 10, -4 }, { -22693, 10, -4 }, { 10412, 10, -4 }, { 24524, 10, -4 }, { -38148, 10, -4 }, { -3129, 10, -4 }, { -20954, 10, -4 }, { -31572, 10, -4 }, { -47132, 10, -4 }, { -43879, 10, -4 }, { 46008, 10, -4 }, { -942, 10, -3 }, { 55125, 10, -4 }, { 48143, 10, -4 }, { -4886, 10, -3 }, { -19739, 10, -4 }, { 2001, 10, -4 }, { 66376, 10, -4 }, { 59394, 10, -4 }, { -34325, 10, -4 }, { 16065, 10, -4 }, { 68511, 10, -4 }, { 3845, 10, -4 }, { -2844, 10, -4 }, { -31467, 10, -4 }, { -20281, 10, -4 }, { 2281, 10, -4 }, { -1463, 10, -3 }, { 15928, 10, -4 }, { -3381, 10, -3 }, { -37173, 10, -4 }, { 1811, 10, -4 }, { -535, 10, -3 }, { 5477, 10, -4 }, { 6385, 10, -4 }, { -40964, 10, -4 }, { -521, 10, -3 }, { 7662, 10, -4 }, { -679, 10, -3 }, { -28548, 10, -4 }, { -56737, 10, -4 }, { 33633, 10, -4 }, { 24971, 10, -4 }, { -1409, 10, -4 }, { 53577, 10, -4 }, { 41299, 10, -4 }, { -40115, 10, -4 }, { -47397, 10, -4 }, { -57121, 10, -4 }, { 73476, 10, -4 }, { 61038, 10, -4 }, { -38985, 10, -4 }, { -38621, 10, -4 }, { -37092, 10, -4 }, { 17369, 10, -4 }, { 22788, 10, -4 }, { 19233, 10, -4 } }, z { { -23692, 10, -4 }, { 28356, 10, -4 }, { 12421, 10, -4 }, { 7039, 10, -4 }, { -16983, 10, -4 }, { -2855, 10, -4 }, { 13168, 10, -4 }, { 423, 10, -4 }, { 3071, 10, -4 }, { 7716, 10, -4 }, { -2615, 10, -4 }, { -1685, 10, -4 }, { 6758, 10, -4 }, { 4075, 10, -4 }, { 1697, 10, -3 }, { 13305, 10, -4 }, { -6578, 10, -4 }, { 6719, 10, -4 }, { 12271, 10, -4 }, { 4562, 10, -4 }, { -5493, 10, -4 }, { -1705, 10, -4 }, { -2097, 10, -4 }, { 2594, 10, -3 }, { 11116, 10, -4 }, { -677, 10, -3 }, { 3716, 10, -4 }, { 2001, 10, -4 }, { -7129, 10, -4 }, { -11837, 10, -4 }, { -11989, 10, -4 }, { -306, 10, -4 }, { -248, 10, -3 }, { -2717, 10, -4 }, { -5796, 10, -4 }, { -16861, 10, -4 }, { -3318, 10, -4 }, { -1482, 10, -4 }, { -10613, 10, -4 }, { -13691, 10, -4 }, { -4567, 10, -4 }, { -27, 10, -3 }, { -161, 10, -2 }, { 18366, 10, -4 }, { 26852, 10, -4 }, { 16098, 10, -4 }, { 2273, 10, -3 }, { -10204, 10, -4 }, { -14402, 10, -4 }, { 511, 10, -3 }, { -4551, 10, -4 }, { 10067, 10, -4 }, { 632, 10, -4 }, { -15451, 10, -4 }, { 26554, 10, -4 }, { 33997, 10, -4 }, { -681, 10, -3 }, { -5402, 10, -4 }, { 4332, 10, -4 }, { 12468, 10, -4 }, { -7015, 10, -4 }, { -15687, 10, -4 }, { 10977, 10, -4 }, { 37119, 10, -4 }, { -4012, 10, -4 }, { 1499, 10, -4 }, { -4503, 10, -4 }, { -23219, 10, -4 }, { -6651, 10, -4 }, { -21165, 10, -4 }, { -12494, 10, -4 }, { -18019, 10, -4 }, { 5233, 10, -4 }, { -8968, 10, -4 }, { -11125, 10, -4 }, { 8341, 10, -4 }, { 1056, 10, -4 }, { -9254, 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 "03966C1C00000001" }, { 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 { 1250796, 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 { 76302, 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 { "10010297 198 18125438868262684823", "10462674 296 18339081463657339729", "10483366 6 18192440873429328836", "10985338 8 17831848423673882113", "11062273 19 18266743678003641263", "11297750 10 18128246793226349154", "11386260 185 18338785768127581007", "13617811 41 18411990183063953862", "13944108 23 18263922327452997733", "14725015 67 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10, -2 }, { -1222, 10, -2 }, { 929, 10, -2 }, { -233, 10, -2 }, { 139, 10, -2 }, { 359, 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 { 1785173, 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 { 4481, 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, 60, 43, 38, 67, 76, 8, 81, 53, 68, 36, 5, 28, 78, 63, 27, 9, 14, 57, 66, 72, 25, 50, 80, 22, 75, 70, 49, 11, 19, 74, 13, 21, 64, 65, 44, 31, 46, 52, 10, 23, 55, 69, 7, 51, 20, 48, 73, 41, 35, 12, 39, 4, 40, 18, 42, 6, 83, 29, 54, 45, 34, 2, 62, 33, 17, 26, 59, 47, 56, 82, 24, 71, 77, 16, 61, 37, 15, 30, 58, 3, 32, 79 } } } } }, 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 { "50", "1 -0.19", "10 -0.55", "11 -0.49", "12 -0.41", "13 0.18", "14 -0.18", "15 0.3", "18 -0.33", "19 0.48", "2 -0.68", "20 0.3", "21 0.3", "23 -0.15", "24 0.28", "25 0.69", "26 -0.15", "27 0.26", "28 0.69", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 0.12", "33 0.06", "34 -0.15", "35 -0.15", "36 0.28", "37 -0.04", "38 0.11", "39 -0.15", "4 -0.57", "40 -0.15", "41 0.18", "42 0.18", "43 0.19", "5 -0.36", "57 0.15", "6 -0.02", "61 0.15", "62 0.15", "63 0.37", "64 0.4", "65 0.37", "66 0.15", "67 0.15", "7 -0.66", "71 0.15", "72 0.15", "8 -0.66", "9 0.05" } }, { 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 { 96, 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 { "15", "1 10 donor", "1 11 donor", "1 12 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 cation", "5 6 12 33 37 38 rings", "5 9 14 18 22 23 rings", "6 22 23 26 29 30 31 rings", "6 32 34 35 39 40 43 rings", "6 7 13 14 15 18 19 rings", "6 8 13 16 17 20 21 rings" } } }, count { heavy-atom 43, 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 4 } } }