PC-Compounds ::= { { id { id cid 70032409 }, 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 }, element { cl, o, o, o, o, o, o, o, 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, 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, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 19, 21, 21, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 34, 35, 35, 36, 37, 37, 37, 38, 38 }, aid2 { 33, 14, 19, 18, 20, 23, 63, 23, 30, 37, 34, 38, 12, 13, 18, 16, 20, 21, 12, 13, 23, 39, 40, 41, 42, 43, 17, 20, 44, 16, 24, 25, 26, 45, 46, 18, 47, 48, 22, 27, 49, 22, 28, 29, 50, 51, 52, 53, 54, 55, 56, 57, 58, 30, 31, 32, 59, 33, 60, 34, 35, 61, 33, 62, 36, 36, 64, 65, 38, 66, 67, 68, 69 }, order { single, single, single, double, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 17, bottom 20, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 27, bottom 22, below 49, 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 }, conformers { { x { { 34367, 10, -4 }, { -4498, 10, -4 }, { -28193, 10, -4 }, { -8374, 10, -4 }, { -87937, 10, -4 }, { -83204, 10, -4 }, { 33256, 10, -4 }, { 42296, 10, -4 }, { -46221, 10, -4 }, { 7948, 10, -4 }, { -64795, 10, -4 }, { -57145, 10, -4 }, { -54127, 10, -4 }, { -10691, 10, -4 }, { 25044, 10, -4 }, { 13256, 10, -4 }, { -25084, 10, -4 }, { -33183, 10, -4 }, { 9776, 10, -4 }, { -3597, 10, -4 }, { 14677, 10, -4 }, { 15144, 10, -4 }, { -79333, 10, -4 }, { 21041, 10, -4 }, { 29856, 10, -4 }, { 36643, 10, -4 }, { 14617, 10, -4 }, { 21021, 10, -4 }, { 21117, 10, -4 }, { 26365, 10, -4 }, { 7047, 10, -4 }, { 27106, 10, -4 }, { 27024, 10, -4 }, { 30688, 10, -4 }, { 11224, 10, -4 }, { 23042, 10, -4 }, { 42951, 10, -4 }, { 50876, 10, -4 }, { -64161, 10, -4 }, { -548, 10, -2 }, { -61094, 10, -4 }, { -56773, 10, -4 }, { -49722, 10, -4 }, { -10853, 10, -4 }, { 15702, 10, -4 }, { 5126, 10, -4 }, { -29833, 10, -4 }, { -25397, 10, -4 }, { 13153, 10, -4 }, { 1251, 10, -3 }, { 29312, 10, -4 }, { 18452, 10, -4 }, { 38323, 10, -4 }, { 2184, 10, -3 }, { 33055, 10, -4 }, { 39379, 10, -4 }, { 45617, 10, -4 }, { 34682, 10, -4 }, { 20954, 10, -4 }, { 21414, 10, -4 }, { -2108, 10, -4 }, { 31703, 10, -4 }, { -97182, 10, -4 }, { 5307, 10, -4 }, { 2627, 10, -3 }, { 37753, 10, -4 }, { 49588, 10, -4 }, { 58641, 10, -4 }, { 55723, 10, -4 } }, y { { -1956, 10, -4 }, { -4402, 10, -4 }, { -4936, 10, -4 }, { 24493, 10, -4 }, { -1256, 10, -3 }, { 6627, 10, -4 }, { -12019, 10, -4 }, { -39389, 10, -4 }, { -2969, 10, -4 }, { 24714, 10, -4 }, { -8907, 10, -4 }, { -9327, 10, -4 }, { 706, 10, -4 }, { 821, 10, -3 }, { 36529, 10, -4 }, { 37597, 10, -4 }, { 6684, 10, -4 }, { -944, 10, -4 }, { -4464, 10, -4 }, { 19712, 10, -4 }, { 18033, 10, -4 }, { 3881, 10, -4 }, { -3894, 10, -4 }, { 28472, 10, -4 }, { 50499, 10, -4 }, { 29239, 10, -4 }, { -1888, 10, -3 }, { 25635, 10, -4 }, { -2084, 10, -4 }, { -22233, 10, -4 }, { -28865, 10, -4 }, { 19485, 10, -4 }, { 565, 10, -3 }, { -35514, 10, -4 }, { -42165, 10, -4 }, { -4551, 10, -3 }, { -16882, 10, -4 }, { -28267, 10, -4 }, { -18639, 10, -4 }, { -19334, 10, -4 }, { -3102, 10, -4 }, { 11319, 10, -4 }, { -2197, 10, -4 }, { 10784, 10, -4 }, { 44171, 10, -4 }, { 42965, 10, -4 }, { 16476, 10, -4 }, { 1286, 10, -4 }, { 2, 10, -2 }, { 33076, 10, -4 }, { 28096, 10, -4 }, { 18113, 10, -4 }, { 49873, 10, -4 }, { 56033, 10, -4 }, { 56385, 10, -4 }, { 3406, 10, -3 }, { 29566, 10, -4 }, { 1862, 10, -3 }, { 36474, 10, -4 }, { -12896, 10, -4 }, { -26532, 10, -4 }, { 25657, 10, -4 }, { -9292, 10, -4 }, { -4992, 10, -3 }, { -5588, 10, -3 }, { -20024, 10, -4 }, { -8557, 10, -4 }, { -31651, 10, -4 }, { -25237, 10, -4 } }, z { { -45938, 10, -4 }, { 111, 10, -3 }, { -16348, 10, -4 }, { 17071, 10, -4 }, { 961, 10, -3 }, { -1453, 10, -4 }, { 13919, 10, -4 }, { 14431, 10, -4 }, { -227, 10, -3 }, { 472, 10, -4 }, { 3921, 10, -4 }, { -9358, 10, -4 }, { 9299, 10, -4 }, { -551, 10, -4 }, { 14835, 10, -4 }, { 4908, 10, -4 }, { 43, 10, -2 }, { -5838, 10, -4 }, { 482, 10, -4 }, { 675, 10, -3 }, { -10337, 10, -4 }, { -11106, 10, -4 }, { 3577, 10, -4 }, { 2731, 10, -3 }, { 19104, 10, -4 }, { 7802, 10, -4 }, { 118, 10, -3 }, { -20338, 10, -4 }, { -22368, 10, -4 }, { 7918, 10, -4 }, { -4955, 10, -4 }, { -31268, 10, -4 }, { -32355, 10, -4 }, { 8261, 10, -4 }, { -4379, 10, -4 }, { 224, 10, -3 }, { 23243, 10, -4 }, { 17121, 10, -4 }, { 9049, 10, -4 }, { -13073, 10, -4 }, { -17438, 10, -4 }, { 9392, 10, -4 }, { 18869, 10, -4 }, { -11224, 10, -4 }, { -3462, 10, -4 }, { 9997, 10, -4 }, { 5638, 10, -4 }, { 13839, 10, -4 }, { 9821, 10, -4 }, { 32409, 10, -4 }, { 34499, 10, -4 }, { 24934, 10, -4 }, { 26029, 10, -4 }, { 24122, 10, -4 }, { 10433, 10, -4 }, { -1634, 10, -4 }, { 14118, 10, -4 }, { 6138, 10, -4 }, { -20448, 10, -4 }, { -23402, 10, -4 }, { -10326, 10, -4 }, { -38946, 10, -4 }, { 9342, 10, -4 }, { -9157, 10, -4 }, { 2558, 10, -4 }, { 32378, 10, -4 }, { 25777, 10, -4 }, { 2405, 10, -3 }, { 7757, 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 "042C9C1900000001" }, { 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 { 12945, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71168, 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 { "10169797 241 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datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 73284, 10, -2 }, { 1407, 10, -2 }, { 6, 10, 0 }, { 311, 10, -2 }, { 5064, 10, -2 }, { 31, 10, -2 }, { -348, 10, -2 }, { 549, 10, -2 }, { 335, 10, -2 }, { -1094, 10, -2 }, { 401, 10, -2 }, { -593, 10, -2 }, { -131, 10, -2 }, { -116, 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 { 1574818, 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 { 4041, 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, 43, 79, 106, 113, 33, 42, 112, 5, 129, 57, 103, 111, 70, 34, 137, 132, 89, 78, 51, 52, 138, 114, 66, 82, 136, 68, 119, 72, 36, 32, 97, 123, 61, 69, 64, 73, 130, 56, 105, 96, 139, 134, 48, 95, 140, 104, 54, 126, 63, 101, 141, 107, 77, 122, 98, 127, 109, 74, 120, 18, 125, 90, 65, 118, 110, 29, 75, 40, 49, 62, 93, 108, 115, 84, 39, 45, 128, 102, 116, 83, 92, 30, 88, 41, 16, 46, 135, 37, 44, 80, 23, 20, 50, 53, 121, 25, 22, 91, 21, 133, 99, 35, 47, 60, 4, 85, 8, 55, 76, 10, 9, 131, 31, 71, 27, 59, 28, 124, 26, 94, 15, 58, 7, 86, 87, 81, 38, 17, 117, 24, 67, 11, 6, 13, 100, 12, 19, 2, 3, 14 } } } } }, 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 { "41", "1 -0.18", "10 -0.48", "11 0.05", "12 0.22", "13 0.22", "14 0.34", "16 0.3", "17 0.06", "18 0.57", "19 0.57", "2 -0.56", "20 0.57", "21 0.12", "22 -0.14", "23 0.67", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 -0.15", "32 -0.15", "33 0.18", "34 0.08", "35 -0.15", "36 -0.15", "37 0.28", "38 0.28", "4 -0.57", "5 -0.65", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.5", "64 0.15", "65 0.15", "7 -0.36", "8 -0.36", "9 -0.51" } }, { 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 { 94, 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 { "14", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 5 6 23 anion", "4 15 24 25 26 hydrophobe", "4 9 11 12 13 rings", "6 21 22 28 29 32 33 rings", "6 27 30 31 34 35 36 rings", "6 7 8 30 34 37 38 rings", "7 2 10 14 19 20 21 22 rings" } } }, count { heavy-atom 38, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }