PC-Compounds ::= { { id { id cid 60703 }, 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 }, element { cl, f, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23 }, aid2 { 24, 21, 12, 41, 8, 9, 11, 6, 7, 10, 25, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 13, 34, 35, 12, 36, 37, 14, 38, 15, 16, 17, 18, 19, 39, 20, 40, 22, 42, 23, 43, 21, 44, 21, 45, 24, 46, 24, 47 }, order { 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, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 3, top 11, bottom 14, below 38, parity any, 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 }, conformers { { x { { 83753, 10, -4 }, { -73929, 10, -4 }, { 28353, 10, -4 }, { 6801, 10, -4 }, { -22401, 10, -4 }, { -15072, 10, -4 }, { -13809, 10, -4 }, { -941, 10, -4 }, { 279, 10, -4 }, { -361, 10, -2 }, { 20434, 10, -4 }, { 27708, 10, -4 }, { -46224, 10, -4 }, { 41833, 10, -4 }, { -53763, 10, -4 }, { -47895, 10, -4 }, { 44174, 10, -4 }, { 52117, 10, -4 }, { -63151, 10, -4 }, { -57282, 10, -4 }, { -6491, 10, -3 }, { 572, 10, -2 }, { 65142, 10, -4 }, { 67683, 10, -4 }, { -23641, 10, -4 }, { -20463, 10, -4 }, { -14502, 10, -4 }, { -13153, 10, -4 }, { -18507, 10, -4 }, { 3387, 10, -4 }, { -1474, 10, -4 }, { -23, 10, -3 }, { 6099, 10, -4 }, { -39743, 10, -4 }, { -35521, 10, -4 }, { 20457, 10, -4 }, { 25904, 10, -4 }, { 22833, 10, -4 }, { -52458, 10, -4 }, { -42088, 10, -4 }, { 19235, 10, -4 }, { 36072, 10, -4 }, { 50384, 10, -4 }, { -69088, 10, -4 }, { -5867, 10, -3 }, { 59031, 10, -4 }, { 73209, 10, -4 } }, y { { 13933, 10, -4 }, { 25184, 10, -4 }, { -9843, 10, -4 }, { -11841, 10, -4 }, { -11783, 10, -4 }, { -3492, 10, -4 }, { -23824, 10, -4 }, { 168, 10, -4 }, { -19487, 10, -4 }, { -16248, 10, -4 }, { -8214, 10, -4 }, { -1233, 10, -4 }, { -5158, 10, -4 }, { 2588, 10, -4 }, { -3685, 10, -4 }, { 3461, 10, -4 }, { 14995, 10, -4 }, { -6404, 10, -4 }, { 6599, 10, -4 }, { 13745, 10, -4 }, { 15315, 10, -4 }, { 18521, 10, -4 }, { -288, 10, -3 }, { 9583, 10, -4 }, { -5549, 10, -4 }, { 5809, 10, -4 }, { -9063, 10, -4 }, { -30903, 10, -4 }, { -29179, 10, -4 }, { 5636, 10, -4 }, { 707, 10, -3 }, { -13605, 10, -4 }, { -2852, 10, -3 }, { -2471, 10, -3 }, { -20047, 10, -4 }, { -185, 10, -3 }, { -17397, 10, -4 }, { 7993, 10, -4 }, { -104, 10, -2 }, { 2291, 10, -4 }, { -1233, 10, -3 }, { 2201, 10, -3 }, { -16222, 10, -4 }, { 7827, 10, -4 }, { 20518, 10, -4 }, { 28264, 10, -4 }, { -9957, 10, -4 } }, z { { 8149, 10, -4 }, { 1509, 10, -4 }, { -18433, 10, -4 }, { 616, 10, -4 }, { 3221, 10, -4 }, { -738, 10, -3 }, { 7225, 10, -4 }, { -2796, 10, -4 }, { 11331, 10, -4 }, { -1811, 10, -4 }, { 4484, 10, -4 }, { -7071, 10, -4 }, { -921, 10, -4 }, { -3226, 10, -4 }, { 10643, 10, -4 }, { -11678, 10, -4 }, { 2446, 10, -4 }, { -5472, 10, -4 }, { 11466, 10, -4 }, { -10855, 10, -4 }, { 718, 10, -4 }, { 5981, 10, -4 }, { -1936, 10, -4 }, { 3791, 10, -4 }, { 12192, 10, -4 }, { -9451, 10, -4 }, { -16826, 10, -4 }, { -1143, 10, -4 }, { 15562, 10, -4 }, { -11207, 10, -4 }, { 5727, 10, -4 }, { 20589, 10, -4 }, { 1353, 10, -3 }, { 4172, 10, -4 }, { -12095, 10, -4 }, { 13433, 10, -4 }, { 701, 10, -3 }, { -10339, 10, -4 }, { 19083, 10, -4 }, { -20784, 10, -4 }, { -20715, 10, -4 }, { 4212, 10, -4 }, { -9774, 10, -4 }, { 20475, 10, -4 }, { -19229, 10, -4 }, { 10439, 10, -4 }, { -367, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000ED1F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 520963, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10 15 17458630042106695485", "10066227 112 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71 15285939016720016598", "14856354 85 15936698142110472171", "15021287 119 15357979005444794055", "15183329 4 16200150984732362081", "15348495 7 17677339444848375776", "15350500 55 18057879333602966712", "15510800 12 11095586928241859533", "15716309 27 12396300361557330391", "15778101 99 18408886244084151459", "17093844 174 18334574668330908883", "18222031 100 11671781546468845751", "18335252 114 17132116840936446360", "18681886 176 11599998847522869438", "18927931 339 10735880582449005871", "20157964 124 17989211439117852934", "2026 5 9294474719069534336", "20281389 69 18335422370051977779", "20511986 3 17346309428062048030", "20621476 66 18260551138522095174", "21033648 29 18268981150719089384", "21130935 74 18261108599993518938", "21150785 3 17203323429890204879", "21267235 1 8286203859888272882", "21424621 283 18408606941949221843", "21756936 100 18334011718525674315", "21774942 28 17988083288279051064", "21781055 127 17895207554529709854", "22288116 15 16916776431931728693", 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946, 10, -2 }, { 1, 10, -1 }, { -13, 10, -2 }, { 1637, 10, -2 }, { 336, 10, -2 }, { -169, 10, -2 }, { 41, 10, -2 }, { -4, 10, -1 }, { -8, 10, -2 }, { 124, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1002925, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2707, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 44, 27, 36, 30, 4, 41, 26, 7, 48, 53, 2, 47, 18, 23, 5, 34, 43, 32, 16, 6, 28, 9, 42, 52, 37, 50, 8, 21, 33, 15, 39, 11, 45, 29, 31, 46, 49, 14, 19, 10, 22, 13, 17, 20, 3, 51, 25, 12, 38, 40, 35, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.14", "11 0.27", "12 0.42", "13 -0.14", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.68", "39 0.15", "4 -0.81", "40 0.15", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 3 acceptor", "1 3 donor", "1 4 cation", "6 13 15 16 19 20 21 rings", "6 14 17 18 22 23 24 rings", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }