PC-Compounds ::= { { id { id cid 70304213 }, 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 }, element { cl, f, o, o, o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39 }, aid2 { 30, 37, 13, 14, 29, 33, 32, 15, 23, 46, 18, 25, 50, 17, 28, 18, 28, 32, 61, 62, 13, 16, 19, 16, 17, 18, 20, 15, 21, 40, 41, 42, 22, 22, 43, 21, 44, 45, 47, 24, 48, 49, 32, 51, 52, 26, 27, 30, 53, 31, 54, 55, 30, 31, 56, 34, 57, 58, 35, 36, 37, 59, 38, 60, 39, 39, 63, 64 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 37866, 10, -4 }, { 78897, 10, -4 }, { 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10, -4 }, { -11624, 10, -4 }, { 29682, 10, -4 }, { 43242, 10, -4 }, { 50818, 10, -4 }, { 56511, 10, -4 }, { 7451, 10, -3 }, { -5749, 10, -4 }, { -2713, 10, -4 }, { 96593, 10, -4 }, { 9875, 10, -3 } }, y { { 25042, 10, -4 }, { -6129, 10, -4 }, { -7905, 10, -4 }, { 924, 10, -3 }, { -73093, 10, -4 }, { -37414, 10, -4 }, { 20581, 10, -4 }, { 52396, 10, -4 }, { 43327, 10, -4 }, { -74331, 10, -4 }, { 15023, 10, -4 }, { 29151, 10, -4 }, { 2135, 10, -4 }, { -19088, 10, -4 }, { -31372, 10, -4 }, { 16563, 10, -4 }, { 40311, 10, -4 }, { 31368, 10, -4 }, { 25997, 10, -4 }, { -2514, 10, -4 }, { -16297, 10, -4 }, { 38483, 10, -4 }, { -49409, 10, -4 }, { -55831, 10, -4 }, { 17746, 10, -4 }, { 22222, 10, -4 }, { 10458, 10, -4 }, { 53248, 10, -4 }, { 1212, 10, -3 }, { 19409, 10, -4 }, { 7643, 10, -4 }, { -68512, 10, -4 }, { -4547, 10, -4 }, { -6161, 10, -4 }, { -5373, 10, -4 }, { -846, 10, -3 }, { -688, 10, -3 }, { -997, 10, -3 }, { -9178, 10, -4 }, { -3862, 10, -3 }, { -28998, 10, -4 }, { 7999, 10, -4 }, { 25197, 10, -4 }, { 3176, 10, -4 }, { -23301, 10, -4 }, { -39769, 10, -4 }, { 46915, 10, -4 }, { -46971, 10, -4 }, { -56633, 10, -4 }, { 15013, 10, -4 }, { -58387, 10, -4 }, { -48839, 10, -4 }, { 27786, 10, -4 }, { 6936, 10, -4 }, { 63009, 10, -4 }, { 204, 10, -3 }, { -10705, 10, -4 }, { -8021, 10, -4 }, { -3603, 10, -4 }, { -9082, 10, -4 }, { -70354, 10, -4 }, { -82891, 10, -4 }, { -11756, 10, -4 }, { -10351, 10, -4 } }, z { { -13663, 10, -4 }, { -29208, 10, -4 }, { 2059, 10, -4 }, { 1025, 10, -3 }, { 10086, 10, -4 }, { -2394, 10, -4 }, { 9621, 10, -4 }, { -5797, 10, -4 }, { 377, 10, -3 }, { -9944, 10, -4 }, { -3759, 10, -4 }, { 28, 10, -4 }, { -3097, 10, -4 }, { 1851, 10, -4 }, { 7013, 10, -4 }, { 7, 10, -2 }, { -5107, 10, -4 }, { 4316, 10, -4 }, { -8864, 10, -4 }, { -6595, 10, -4 }, { -3379, 10, -4 }, { -95, 10, -2 }, { 3332, 10, -4 }, { -6537, 10, -4 }, { 9703, 10, -4 }, { -724, 10, -4 }, { 20224, 10, -4 }, { -132, 10, -3 }, { 989, 10, -3 }, { -629, 10, -4 }, { 20317, 10, -4 }, { -1034, 10, -4 }, { 10451, 10, -4 }, { 3993, 10, -4 }, { -988, 10, -3 }, { 11864, 10, -4 }, { -15884, 10, -4 }, { 586, 10, -3 }, { -8015, 10, -4 }, { 9395, 10, -4 }, { 16426, 10, -4 }, { 4609, 10, -4 }, { -12445, 10, -4 }, { -10925, 10, -4 }, { -4725, 10, -4 }, { -11063, 10, -4 }, { -13538, 10, -4 }, { 1258, 10, -3 }, { 5915, 10, -4 }, { 16288, 10, -4 }, { -15856, 10, -4 }, { -9004, 10, -4 }, { -9042, 10, -4 }, { 28428, 10, -4 }, { -1904, 10, -4 }, { 28636, 10, -4 }, { 5061, 10, -4 }, { 20849, 10, -4 }, { -16112, 10, -4 }, { 22684, 10, -4 }, { -19092, 10, -4 }, { -7594, 10, -4 }, { 11986, 10, -4 }, { -12692, 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 "0430C1D500000001" }, { 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 { 109475, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7122, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10049733 162 18408041788699098810", "10462674 296 17979911940947057227", "11315621 246 18334570205375397109", "117089 54 18339081600784485003", "13008946 282 10199647086092173617", "13347071 3 18410011057090136878", "13782708 43 17988918955897759104", "14117953 113 18339349834899008437", "14268113 111 18343028766357158222", "14400156 147 17837223927400618480", "14615647 1 18195531626284097006", "19301676 85 18049991497167540215", "19311894 1 18121491616939521971", "20982279 24 16557919910365918036", "21779490 112 18338809913890906734", "44575985 97 18198903613904791550", "44880168 125 17988356091911820223", "4756088 132 17763744690618918358", "58902169 19 17458632168870017732" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 75468, 10, -2 }, { 2292, 10, -2 }, { 1052, 10, -2 }, { 147, 10, -2 }, { 4872, 10, -2 }, { 2181, 10, -2 }, { 18, 10, -2 }, { 775, 10, -2 }, { 705, 10, -2 }, { -1948, 10, -2 }, { 136, 10, -2 }, { 295, 10, -2 }, { -2, 10, -2 }, { 161, 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 { 1645054, 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 { 4111, 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, 38, 49, 94, 91, 114, 51, 21, 12, 148, 65, 153, 24, 137, 55, 31, 81, 136, 131, 25, 76, 145, 70, 79, 142, 33, 6, 66, 133, 99, 150, 106, 26, 152, 56, 48, 13, 43, 3, 15, 68, 7, 92, 120, 67, 11, 146, 85, 130, 122, 4, 59, 10, 102, 97, 116, 132, 123, 23, 28, 135, 37, 16, 104, 128, 105, 35, 17, 45, 100, 134, 155, 52, 75, 8, 41, 103, 88, 50, 109, 147, 73, 80, 149, 151, 126, 95, 127, 140, 93, 77, 18, 154, 96, 86, 32, 39, 87, 58, 121, 108, 141, 2, 64, 83, 47, 117, 19, 5, 46, 110, 72, 139, 115, 14, 63, 144, 57, 143, 90, 84, 125, 113, 98, 89, 29, 82, 54, 118, 124, 36, 22, 40, 112, 44, 61, 34, 30, 129, 9, 20, 71, 60, 42, 111, 27, 107, 62, 101, 119, 74, 138, 78, 53, 69 } } } } }, 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 { "55", "1 -0.18", "10 -0.8", "11 0.05", "13 0.09", "14 -0.04", "15 0.45", "16 -0.15", "17 0.31", "18 0.41", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.27", "24 0.06", "25 0.1", "26 -0.15", "27 -0.15", "28 0.47", "29 0.08", "3 -0.28", "30 0.18", "31 -0.15", "32 0.57", "33 0.42", "34 -0.14", "35 -0.15", "36 -0.15", "37 0.19", "38 -0.15", "39 -0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.36", "47 0.15", "5 -0.57", "50 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "59 0.15", "6 -0.9", "60 0.15", "61 0.37", "62 0.37", "63 0.15", "64 0.15", "7 -0.6", "8 -0.62", "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 { 11, 10, 0 } }, { 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "3 7 9 18 cation", "3 8 9 28 cation", "5 3 13 14 20 21 rings", "6 11 12 16 17 19 22 rings", "6 25 26 27 29 30 31 rings", "6 34 35 36 37 38 39 rings", "6 8 9 12 17 18 28 rings" } } }, count { heavy-atom 39, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }