PC-Compounds ::= { { id { id cid 44499857 }, 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 }, element { cl, cl, o, o, o, o, 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, 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, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 32, 34, 12, 18, 17, 20, 65, 31, 13, 15, 17, 14, 22, 23, 24, 31, 64, 31, 35, 69, 12, 13, 16, 41, 14, 42, 43, 44, 45, 46, 20, 21, 47, 48, 49, 50, 19, 19, 24, 25, 51, 52, 53, 54, 55, 26, 56, 57, 58, 59, 60, 27, 28, 61, 29, 30, 28, 62, 63, 32, 66, 33, 67, 34, 34, 68, 36, 37, 38, 70, 39, 71, 40, 72, 40, 73, 74 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 7, top 21, bottom 20, below 47, 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, 71, 72, 73, 74 }, conformers { { x { { 29538, 10, -4 }, { 1849, 10, -3 }, { -9395, 10, -4 }, { 3328, 10, -4 }, { -26055, 10, -4 }, { 15729, 10, -4 }, { 2119, 10, -4 }, { -17775, 10, -4 }, { -729, 10, -4 }, { -6768, 10, -4 }, { -612, 10, -3 }, { -7712, 10, -4 }, { 5653, 10, -4 }, { -2014, 10, -3 }, { -3843, 10, -4 }, { -4032, 10, -4 }, { 4764, 10, -4 }, { 2299, 10, -4 }, { 9509, 10, -4 }, { -17559, 10, -4 }, { 5486, 10, -4 }, { -9807, 10, -4 }, { -30447, 10, -4 }, { 6588, 10, -4 }, { 21094, 10, -4 }, { -2616, 10, -4 }, { 18244, 10, -4 }, { 25485, 10, -4 }, { 8805, 10, -4 }, { -7383, 10, -4 }, { 3981, 10, -4 }, { 15459, 10, -4 }, { -727, 10, -4 }, { 10693, 10, -4 }, { -6397, 10, -4 }, { -18193, 10, -4 }, { 5769, 10, -4 }, { -17821, 10, -4 }, { 614, 10, -3 }, { -5656, 10, -4 }, { -15319, 10, -4 }, { 1401, 10, -4 }, { 14253, 10, -4 }, { 9224, 10, -4 }, { -23567, 10, -4 }, { -28372, 10, -4 }, { -5218, 10, -4 }, { 4471, 10, -4 }, { -12951, 10, -4 }, { -1933, 10, -4 }, { -1724, 10, -3 }, { -22132, 10, -4 }, { 6052, 10, -4 }, { 15652, 10, -4 }, { 1984, 10, -4 }, { -15994, 10, -4 }, { -1964, 10, -4 }, { -36521, 10, -4 }, { -28818, 10, -4 }, { -36343, 10, -4 }, { 26762, 10, -4 }, { 21791, 10, -4 }, { 34466, 10, -4 }, { -10286, 10, -4 }, { -34721, 10, -4 }, { 12643, 10, -4 }, { -16265, 10, -4 }, { -458, 10, -3 }, { -16, 10, -1 }, { -27736, 10, -4 }, { 15317, 10, -4 }, { -27004, 10, -4 }, { 15607, 10, -4 }, { -5367, 10, -4 } }, y { { 4249, 10, -3 }, { 49697, 10, -4 }, { -7472, 10, -4 }, { -14574, 10, -4 }, { 8191, 10, -4 }, { -26375, 10, -4 }, { 5934, 10, -4 }, { 15328, 10, -4 }, { -22445, 10, -4 }, { -24204, 10, -4 }, { 16607, 10, -4 }, { 4742, 10, -4 }, { 14439, 10, -4 }, { 6035, 10, -4 }, { 1276, 10, -3 }, { 29824, 10, -4 }, { -7782, 10, -4 }, { -14563, 10, -4 }, { -14896, 10, -4 }, { 6879, 10, -4 }, { 1187, 10, -3 }, { 9021, 10, -4 }, { 20226, 10, -4 }, { -2202, 10, -3 }, { -22659, 10, -4 }, { 19206, 10, -4 }, { -29623, 10, -4 }, { -29932, 10, -4 }, { 2553, 10, -3 }, { 22321, 10, -4 }, { -24542, 10, -4 }, { 34972, 10, -4 }, { 3176, 10, -3 }, { 38087, 10, -4 }, { -25849, 10, -4 }, { -25196, 10, -4 }, { -28125, 10, -4 }, { -26818, 10, -4 }, { -2975, 10, -3 }, { -29096, 10, -4 }, { 17688, 10, -4 }, { 4291, 10, -4 }, { 10154, 10, -4 }, { 23986, 10, -4 }, { -3677, 10, -4 }, { 9551, 10, -4 }, { 23317, 10, -4 }, { 29278, 10, -4 }, { 32999, 10, -4 }, { 37904, 10, -4 }, { -367, 10, -3 }, { 12415, 10, -4 }, { 1878, 10, -4 }, { 14962, 10, -4 }, { 18575, 10, -4 }, { 2467, 10, -4 }, { 2567, 10, -4 }, { 12154, 10, -4 }, { 27817, 10, -4 }, { 25147, 10, -4 }, { -23126, 10, -4 }, { -3586, 10, -3 }, { -36, 10, -1 }, { -19125, 10, -4 }, { 4551, 10, -4 }, { 229, 10, -2 }, { 17463, 10, -4 }, { 34065, 10, -4 }, { -22626, 10, -4 }, { -23415, 10, -4 }, { -2876, 10, -3 }, { -26304, 10, -4 }, { -31521, 10, -4 }, { -30358, 10, -4 } }, z { { 2032, 10, -3 }, { 49871, 10, -4 }, { -221, 10, -2 }, { -56912, 10, -4 }, { -49136, 10, -4 }, { 16338, 10, -4 }, { -45809, 10, -4 }, { 5061, 10, -4 }, { 138, 10, -4 }, { 22342, 10, -4 }, { -24521, 10, -4 }, { -1467, 10, -3 }, { -34313, 10, -4 }, { -5863, 10, -4 }, { -57238, 10, -4 }, { -17034, 10, -4 }, { -46747, 10, -4 }, { -22763, 10, -4 }, { -34724, 10, -4 }, { -60478, 10, -4 }, { -69246, 10, -4 }, { 15622, 10, -4 }, { 10557, 10, -4 }, { -1176, 10, -3 }, { -35685, 10, -4 }, { 24061, 10, -4 }, { -12683, 10, -4 }, { -24612, 10, -4 }, { 1915, 10, -3 }, { 36795, 10, -4 }, { 13314, 10, -4 }, { 2697, 10, -3 }, { 44616, 10, -4 }, { 39703, 10, -4 }, { 3639, 10, -3 }, { 43807, 10, -4 }, { 42823, 10, -4 }, { 57656, 10, -4 }, { 56672, 10, -4 }, { 64088, 10, -4 }, { -30316, 10, -4 }, { -8579, 10, -4 }, { -29043, 10, -4 }, { -3837, 10, -3 }, { -2091, 10, -4 }, { -12241, 10, -4 }, { -54586, 10, -4 }, { -10215, 10, -4 }, { -11597, 10, -4 }, { -24145, 10, -4 }, { -63319, 10, -4 }, { -68753, 10, -4 }, { -73644, 10, -4 }, { -66571, 10, -4 }, { -77177, 10, -4 }, { 2189, 10, -3 }, { 11595, 10, -4 }, { 14814, 10, -4 }, { 18273, 10, -4 }, { 2734, 10, -4 }, { -44945, 10, -4 }, { -4542, 10, -4 }, { -25344, 10, -4 }, { -561, 10, -4 }, { -51625, 10, -4 }, { 9335, 10, -4 }, { 40747, 10, -4 }, { 54517, 10, -4 }, { 18381, 10, -4 }, { 38917, 10, -4 }, { 37806, 10, -4 }, { 63433, 10, -4 }, { 61695, 10, -4 }, { 74872, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.02" }, value sval "02A7039100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1403372, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55871, 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 { "11445158 3 15530421925552336902", "11578080 2 15802075960887075035", "12107698 1 15528452656987063071", "12166972 35 15747722823254102235", "14068700 675 15536054766307330265", "14117953 113 15250639178551121382", "15001296 14 15529295011542589411", "15021287 119 15528733053874305991", "15439362 3 15666378745391825952", "15444296 7 15172945517863390258", "17627616 140 15739843800423240272", "18336668 15 15173225833214547507", "20642791 178 15603888087947569655", "20764821 26 15244723844637621718", "22899556 105 14518238167221252638", "23559900 14 15169565567632506605", "244849 19 15948438564068238377", "338550 245 15170410018242777731", "340366 18 15315089208417723174", "463206 1 15244441278734196203", "469060 322 15676794359196977515", "5081480 168 14947482790429030722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78352, 10, -2 }, { 1444, 10, -2 }, { 646, 10, -2 }, { 248, 10, -2 }, { 639, 10, -2 }, { 331, 10, -2 }, { -14, 10, -2 }, { -189, 10, -2 }, { -134, 10, -2 }, { -1224, 10, -2 }, { 383, 10, -2 }, { 4, 10, -2 }, { 8, 10, -1 }, { -519, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1652011, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4389, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.02" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 31, 26, 34, 33, 17, 5, 29, 13, 2, 28, 27, 7, 30, 11, 8, 19, 6, 12, 32, 24, 25, 14, 9, 4, 21, 15, 10, 23, 22, 18, 20, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.18", "10 -0.55", "12 0.28", "13 0.3", "14 0.27", "15 0.3", "17 0.54", "18 0.08", "19 0.09", "2 -0.18", "20 0.28", "22 0.41", "23 0.27", "24 0.12", "25 -0.15", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.69", "32 0.18", "33 -0.15", "34 0.18", "35 0.12", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "40 -0.15", "5 -0.68", "6 -0.57", "61 0.15", "62 0.15", "63 0.15", "64 0.37", "65 0.4", "66 0.15", "67 0.15", "68 0.15", "69 0.37", "7 -0.66", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "8 -0.81", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 11, 10, 0 } }, { 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 { "11", "1 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 cation", "1 9 donor", "6 18 19 24 25 27 28 rings", "6 26 29 30 32 33 34 rings", "6 35 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }