PC-Compounds ::= { { id { id cid 44256230 }, 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 }, element { f, f, f, 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, 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, h, h, h }, isotope { { aid 67, value 2 }, { aid 68, value 2 }, { aid 69, value 2 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 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, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 38 }, aid2 { 37, 37, 37, 23, 34, 24, 11, 14, 16, 15, 17, 21, 18, 19, 24, 31, 38, 32, 38, 12, 13, 20, 18, 39, 40, 19, 41, 42, 15, 43, 44, 22, 45, 17, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 23, 25, 57, 58, 59, 60, 61, 62, 26, 27, 28, 31, 32, 29, 63, 30, 64, 33, 65, 33, 66, 35, 36, 37, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, double, 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, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 7, top 22, bottom 14, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 23, bottom 25, below 57, 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, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -893, 10, -2 }, { -82367, 10, -4 }, { -76771, 10, -4 }, { -46455, 10, -4 }, { 55499, 10, -4 }, { 6298, 10, -4 }, { -20014, 10, -4 }, { 39661, 10, -4 }, { 76874, 10, -4 }, { 81171, 10, -4 }, { 16686, 10, -4 }, { 28864, 10, -4 }, { 21004, 10, -4 }, { 2387, 10, -4 }, { -8343, 10, -4 }, { -5432, 10, -4 }, { -16465, 10, -4 }, { 3607, 10, -3 }, { 2842, 10, -3 }, { 10947, 10, -4 }, { -3107, 10, -3 }, { -2354, 10, -4 }, { -33721, 10, -4 }, { 52469, 10, -4 }, { -43464, 10, -4 }, { 63441, 10, -4 }, { -48848, 10, -4 }, { -49467, 10, -4 }, { -60238, 10, -4 }, { -60855, 10, -4 }, { 66854, 10, -4 }, { 71018, 10, -4 }, { -66241, 10, -4 }, { -49032, 10, -4 }, { 59385, 10, -4 }, { 68279, 10, -4 }, { -78409, 10, -4 }, { 83521, 10, -4 }, { 26827, 10, -4 }, { 3603, 10, -3 }, { 28065, 10, -4 }, { 12985, 10, -4 }, { -1853, 10, -4 }, { 10678, 10, -4 }, { -11092, 10, -4 }, { -3168, 10, -4 }, { -10018, 10, -4 }, { -24982, 10, -4 }, { -13238, 10, -4 }, { 44873, 10, -4 }, { 29693, 10, -4 }, { 21808, 10, -4 }, { 31924, 10, -4 }, { 18875, 10, -4 }, { 2913, 10, -4 }, { 7894, 10, -4 }, { -28412, 10, -4 }, { 1277, 10, -4 }, { -9443, 10, -4 }, { 6201, 10, -4 }, { -33942, 10, -4 }, { -26162, 10, -4 }, { -44289, 10, -4 }, { -45407, 10, -4 }, { -64272, 10, -4 }, { -6546, 10, -3 }, { -58948, 10, -4 }, { -48958, 10, -4 }, { -4166, 10, -3 }, { 60062, 10, -4 }, { 6355, 10, -3 }, { 48861, 10, -4 }, { 69265, 10, -4 }, { 75409, 10, -4 }, { 58252, 10, -4 }, { 9162, 10, -3 } }, y { { -12094, 10, -4 }, { -20763, 10, -4 }, { -29795, 10, -4 }, { 34133, 10, -4 }, { -2313, 10, -3 }, { -2537, 10, -4 }, { 8923, 10, -4 }, { -9476, 10, -4 }, { 15383, 10, -4 }, { 4156, 10, -4 }, { -9812, 10, -4 }, { -554, 10, -4 }, { -22147, 10, -4 }, { 962, 10, -3 }, { 17606, 10, -4 }, { -11072, 10, -4 }, { -3523, 10, -4 }, { 281, 10, -3 }, { -18349, 10, -4 }, { -14243, 10, -4 }, { 15721, 10, -4 }, { 24097, 10, -4 }, { 29194, 10, -4 }, { -12846, 10, -4 }, { 6948, 10, -4 }, { -3496, 10, -4 }, { 2961, 10, -4 }, { 2886, 10, -4 }, { -5086, 10, -4 }, { -5164, 10, -4 }, { 6625, 10, -4 }, { -4258, 10, -4 }, { -9149, 10, -4 }, { 46961, 10, -4 }, { 8443, 10, -4 }, { -14803, 10, -4 }, { -17765, 10, -4 }, { 13597, 10, -4 }, { 8485, 10, -4 }, { -6037, 10, -4 }, { -27915, 10, -4 }, { -29262, 10, -4 }, { 7545, 10, -4 }, { 16597, 10, -4 }, { 25704, 10, -4 }, { -197, 10, -2 }, { -14726, 10, -4 }, { -10389, 10, -4 }, { -1545, 10, -4 }, { 8867, 10, -4 }, { 8775, 10, -4 }, { -13126, 10, -4 }, { -27431, 10, -4 }, { -19426, 10, -4 }, { -2163, 10, -3 }, { -6118, 10, -4 }, { 17951, 10, -4 }, { 16648, 10, -4 }, { 30545, 10, -4 }, { 30385, 10, -4 }, { 28073, 10, -4 }, { 36674, 10, -4 }, { 6033, 10, -4 }, { 5878, 10, -4 }, { -8084, 10, -4 }, { -8284, 10, -4 }, { 50187, 10, -4 }, { 46534, 10, -4 }, { 5423, 10, -3 }, { -56, 10, -3 }, { 1675, 10, -3 }, { 10731, 10, -4 }, { -24787, 10, -4 }, { -1414, 10, -3 }, { -13663, 10, -4 }, { 20492, 10, -4 } }, z { { -196, 10, -3 }, { 16736, 10, -4 }, { -2235, 10, -4 }, { -105, 10, -4 }, { 14507, 10, -4 }, { -6795, 10, -4 }, { -3957, 10, -4 }, { 4035, 10, -4 }, { 12222, 10, -4 }, { -8664, 10, -4 }, { -14064, 10, -4 }, { -16238, 10, -4 }, { -5823, 10, -4 }, { -14054, 10, -4 }, { -6344, 10, -4 }, { -4564, 10, -4 }, { 2931, 10, -4 }, { -3165, 10, -4 }, { 7014, 10, -4 }, { -27589, 10, -4 }, { 2706, 10, -4 }, { 6244, 10, -4 }, { -4141, 10, -4 }, { 8476, 10, -4 }, { 305, 10, -3 }, { 5705, 10, -4 }, { 15285, 10, -4 }, { -8868, 10, -4 }, { 15603, 10, -4 }, { -855, 10, -3 }, { 14444, 10, -4 }, { -5803, 10, -4 }, { 3684, 10, -4 }, { -5625, 10, -4 }, { 27251, 10, -4 }, { -16019, 10, -4 }, { 4023, 10, -4 }, { 647, 10, -4 }, { -2203, 10, -3 }, { -22527, 10, -4 }, { -11992, 10, -4 }, { -37, 10, -2 }, { -23936, 10, -4 }, { -15429, 10, -4 }, { -13211, 10, -4 }, { 1746, 10, -4 }, { -13805, 10, -4 }, { 3558, 10, -4 }, { 13238, 10, -4 }, { -5412, 10, -4 }, { 3458, 10, -4 }, { 14022, 10, -4 }, { 12025, 10, -4 }, { -33178, 10, -4 }, { -26957, 10, -4 }, { -34223, 10, -4 }, { 13135, 10, -4 }, { 134, 10, -2 }, { 11498, 10, -4 }, { 3523, 10, -4 }, { -15064, 10, -4 }, { -155, 10, -3 }, { 24657, 10, -4 }, { -18494, 10, -4 }, { 25234, 10, -4 }, { -17886, 10, -4 }, { -2337, 10, -4 }, { -16559, 10, -4 }, { -2079, 10, -4 }, { 33441, 10, -4 }, { 33052, 10, -4 }, { 25306, 10, -4 }, { -11639, 10, -4 }, { -2431, 10, -3 }, { -20215, 10, -4 }, { -1393, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A34BE600000001" }, { 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 { 1129251, 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 { 5075, 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 { "10 15 18202281415806611519", "10674148 151 11455891356455767030", "11146851 88 17676214597741686539", "11991303 11 16558452150649123356", "12098696 120 9871756784650585459", "12120059 9 13190336894561386304", "12373685 5 16515958182018914373", "12522641 126 18044380649805712868", "12596602 18 18188770540226895456", "12643181 29 8502652597539999828", "12977781 61 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"4149490 64 16733843020212842307", "437795 51 17989481940252487096", "4403749 210 18340480085127947077", "4461854 278 17989211481651360311", "474113 269 14418398989434239392", "563151 40 15841541994515471742", "59682541 35 18273216430195278155", "6004065 56 16588029030431302630", "6086070 43 12107796232928085797", "6126387 218 15140952972300613151", "6523845 18 17749671797821800598", "6697151 62 14562537279654013942", "9689198 14 13830129520196597866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72356, 10, -2 }, { 2698, 10, -2 }, { 322, 10, -2 }, { 18, 10, -1 }, { 93, 10, -2 }, { 285, 10, -2 }, { -12, 10, -2 }, { -613, 10, -2 }, { -807, 10, -2 }, { 573, 10, -2 }, { 29, 10, -2 }, { -181, 10, -2 }, { -36, 10, -2 }, { 236, 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 { 1535685, 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 { 4068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 97, 7, 91, 45, 67, 88, 59, 57, 77, 107, 34, 76, 93, 100, 115, 60, 20, 73, 32, 38, 82, 81, 110, 92, 19, 42, 41, 116, 58, 94, 79, 24, 111, 80, 51, 25, 52, 23, 16, 85, 56, 87, 55, 15, 28, 26, 117, 112, 119, 103, 65, 106, 8, 113, 13, 54, 90, 11, 83, 46, 84, 70, 31, 12, 49, 33, 5, 36, 63, 2, 96, 118, 114, 30, 75, 4, 99, 78, 95, 22, 37, 62, 69, 72, 53, 10, 29, 50, 104, 66, 61, 43, 108, 40, 89, 98, 101, 21, 17, 27, 44, 64, 9, 68, 47, 48, 74, 71, 14, 86, 18, 109, 39, 105, 35, 3, 102, 6 } } } } }, 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 { "39", "1 -0.34", "10 -0.62", "11 0.27", "14 0.27", "15 0.27", "16 0.27", "17 0.27", "18 0.3", "19 0.3", "2 -0.34", "21 0.41", "23 0.28", "24 0.54", "25 -0.14", "26 0.09", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.17", "32 0.17", "33 -0.14", "34 0.28", "35 0.14", "36 0.14", "37 1.16", "38 0.47", "4 -0.56", "5 -0.57", "6 -0.81", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.81", "76 0.15", "8 -0.66", "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 { 104, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 cation", "1 9 acceptor", "3 9 10 38 cation", "6 25 27 28 29 30 33 rings", "6 6 7 14 15 16 17 rings", "6 8 11 12 13 18 19 rings", "6 9 10 26 31 32 38 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 3, covalent-unit 1, tautomers 1 } } }