PC-Compounds ::= { { id { id cid 60185092 }, 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 { 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, 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, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 33, 18, 23, 63, 30, 36, 9, 13, 18, 16, 17, 24, 14, 22, 26, 9, 10, 11, 12, 37, 38, 14, 19, 16, 39, 40, 17, 41, 42, 14, 23, 43, 18, 20, 21, 44, 45, 46, 47, 48, 22, 25, 21, 49, 50, 51, 52, 27, 53, 54, 29, 55, 56, 28, 57, 58, 59, 60, 30, 61, 30, 62, 31, 32, 33, 64, 34, 65, 35, 35, 66, 67, 68, 69, 70 }, 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, single, single, single, single, double, 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 23, bottom 14, below 43, 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 }, conformers { { x { { -76007, 10, -4 }, { 8729, 10, -4 }, { 41605, 10, -4 }, { 30169, 10, -4 }, { 17646, 10, -4 }, { -27532, 10, -4 }, { 34834, 10, -4 }, { 84, 10, -3 }, { 4492, 10, -4 }, { 13192, 10, -4 }, { -3535, 10, -4 }, { -1101, 10, -3 }, { 29452, 10, -4 }, { 25761, 10, -4 }, { 31862, 10, -4 }, { -17077, 10, -4 }, { -24162, 10, -4 }, { 18372, 10, -4 }, { 14967, 10, -4 }, { 37225, 10, -4 }, { 32855, 10, -4 }, { 28559, 10, -4 }, { 34005, 10, -4 }, { -40455, 10, -4 }, { 649, 10, -3 }, { 49123, 10, -4 }, { 33957, 10, -4 }, { 11748, 10, -4 }, { -51945, 10, -4 }, { 25282, 10, -4 }, { -58793, 10, -4 }, { -55736, 10, -4 }, { -69435, 10, -4 }, { -66375, 10, -4 }, { -73227, 10, -4 }, { 44126, 10, -4 }, { -3227, 10, -4 }, { 5, 10, -1 }, { -4231, 10, -4 }, { 4071, 10, -4 }, { -8695, 10, -4 }, { -12692, 10, -4 }, { 3751, 10, -3 }, { 38976, 10, -4 }, { -19684, 10, -4 }, { -16281, 10, -4 }, { -23575, 10, -4 }, { -31863, 10, -4 }, { 47849, 10, -4 }, { 31045, 10, -4 }, { 2387, 10, -3 }, { 40564, 10, -4 }, { 40401, 10, -4 }, { 25584, 10, -4 }, { -41786, 10, -4 }, { -41075, 10, -4 }, { -4085, 10, -4 }, { 51466, 10, -4 }, { 52323, 10, -4 }, { 54346, 10, -4 }, { 44569, 10, -4 }, { 5113, 10, -4 }, { 44378, 10, -4 }, { -55946, 10, -4 }, { -50476, 10, -4 }, { -69326, 10, -4 }, { -8151, 10, -3 }, { 46265, 10, -4 }, { 46876, 10, -4 }, { 50164, 10, -4 } }, y { { -1157, 10, -4 }, { 43046, 10, -4 }, { 29103, 10, -4 }, { -57106, 10, -4 }, { 23245, 10, -4 }, { 6466, 10, -4 }, { -9609, 10, -4 }, { 4329, 10, -4 }, { 18103, 10, -4 }, { -4568, 10, -4 }, { 6337, 10, -4 }, { -1755, 10, -4 }, { 14861, 10, -4 }, { 592, 10, -4 }, { 40528, 10, -4 }, { 13358, 10, -4 }, { 5805, 10, -4 }, { 35779, 10, -4 }, { -1856, 10, -3 }, { 36073, 10, -4 }, { 50297, 10, -4 }, { -21395, 10, -4 }, { 17182, 10, -4 }, { 13047, 10, -4 }, { -29159, 10, -4 }, { -8275, 10, -4 }, { -34207, 10, -4 }, { -42023, 10, -4 }, { 3955, 10, -4 }, { -44501, 10, -4 }, { 5647, 10, -4 }, { -6166, 10, -4 }, { -2779, 10, -4 }, { -14595, 10, -4 }, { -129, 10, -2 }, { -58999, 10, -4 }, { 25609, 10, -4 }, { 17036, 10, -4 }, { -3419, 10, -4 }, { 11987, 10, -4 }, { -204, 10, -3 }, { -12171, 10, -4 }, { 17616, 10, -4 }, { 42245, 10, -4 }, { 13306, 10, -4 }, { 23879, 10, -4 }, { 15823, 10, -4 }, { 333, 10, -4 }, { 34096, 10, -4 }, { 29704, 10, -4 }, { 53478, 10, -4 }, { 57892, 10, -4 }, { 9136, 10, -4 }, { 18173, 10, -4 }, { 15861, 10, -4 }, { 22488, 10, -4 }, { -27524, 10, -4 }, { -11819, 10, -4 }, { 2076, 10, -4 }, { -14309, 10, -4 }, { -35576, 10, -4 }, { -50104, 10, -4 }, { 30443, 10, -4 }, { 13488, 10, -4 }, { -7589, 10, -4 }, { -22477, 10, -4 }, { -1946, 10, -3 }, { -69593, 10, -4 }, { -56889, 10, -4 }, { -53307, 10, -4 } }, z { { 21759, 10, -4 }, { -4251, 10, -4 }, { 22321, 10, -4 }, { -5568, 10, -4 }, { 4243, 10, -4 }, { -6602, 10, -4 }, { 4784, 10, -4 }, { 1929, 10, -4 }, { 8532, 10, -4 }, { 2422, 10, -4 }, { -12803, 10, -4 }, { 9844, 10, -4 }, { 7512, 10, -4 }, { 5067, 10, -4 }, { -6356, 10, -4 }, { -14256, 10, -4 }, { 7669, 10, -4 }, { -1992, 10, -4 }, { -243, 10, -4 }, { -19645, 10, -4 }, { -17703, 10, -4 }, { 1513, 10, -4 }, { 21916, 10, -4 }, { -8515, 10, -4 }, { -4162, 10, -4 }, { 6788, 10, -4 }, { -148, 10, -4 }, { -587, 10, -3 }, { -5049, 10, -4 }, { -384, 10, -3 }, { 6984, 10, -4 }, { -13869, 10, -4 }, { 10198, 10, -4 }, { -10653, 10, -4 }, { 1378, 10, -4 }, { -3334, 10, -4 }, { 6635, 10, -4 }, { 19443, 10, -4 }, { -17811, 10, -4 }, { -18344, 10, -4 }, { 20572, 10, -4 }, { 6935, 10, -4 }, { 653, 10, -4 }, { 1638, 10, -4 }, { -24915, 10, -4 }, { -11266, 10, -4 }, { 12103, 10, -4 }, { 13217, 10, -4 }, { -20374, 10, -4 }, { -25855, 10, -4 }, { -22844, 10, -4 }, { -17164, 10, -4 }, { 25648, 10, -4 }, { 2884, 10, -3 }, { -19058, 10, -4 }, { -2931, 10, -4 }, { -5991, 10, -4 }, { 16857, 10, -4 }, { 5566, 10, -4 }, { -684, 10, -4 }, { 1485, 10, -4 }, { -8855, 10, -4 }, { 31543, 10, -4 }, { 13949, 10, -4 }, { -23273, 10, -4 }, { -17517, 10, -4 }, { 3884, 10, -4 }, { -5097, 10, -4 }, { 7056, 10, -4 }, { -10484, 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 "03965A0400000001" }, { 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 { 971317, 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 { 55998, 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 { "10258939 38 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18410013243170078858", "32027 91 18338228246976476111", "4144715 1 18264770944471372009", "4435113 14 17823433750408659363", "46194498 28 18187078455818654461", "563151 40 18053390087033151751", "6679774 75 18188198919114545938", "86090 222 17749117660582089179", "9831232 110 18408603639631288535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 70104, 10, -2 }, { 1468, 10, -2 }, { 748, 10, -2 }, { 158, 10, -2 }, { 3837, 10, -2 }, { 527, 10, -2 }, { 29, 10, -2 }, { 403, 10, -2 }, { 246, 10, -2 }, { -1735, 10, -2 }, { -333, 10, -2 }, { -3, 10, -2 }, { -141, 10, -2 }, { -19, 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 { 1528724, 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 { 3865, 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, 25, 60, 26, 49, 47, 50, 32, 51, 13, 24, 41, 59, 43, 9, 56, 35, 23, 11, 29, 44, 22, 48, 21, 12, 38, 15, 7, 52, 28, 27, 58, 36, 18, 17, 31, 54, 5, 53, 19, 33, 57, 20, 37, 8, 34, 39, 40, 42, 10, 6, 45, 4, 30, 55, 14, 3, 2, 46 } } } } }, 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 { "46", "1 -0.19", "10 -0.18", "13 0.48", "14 -0.33", "15 -0.1", "16 0.27", "17 0.27", "18 0.63", "2 -0.57", "20 -0.2", "21 -0.2", "22 -0.15", "23 0.28", "24 0.41", "25 -0.15", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.68", "30 0.08", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 0.28", "4 -0.36", "44 0.1", "49 0.1", "5 -0.66", "50 0.1", "51 0.1", "52 0.1", "57 0.15", "6 -0.81", "61 0.15", "62 0.15", "63 0.4", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.05", "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 { 82, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 cation", "1 7 cation", "5 7 10 14 19 22 rings", "6 19 22 25 27 28 30 rings", "6 29 31 32 33 34 35 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 16 17 rings" } } }, count { heavy-atom 36, 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 } } }