PC-Compounds ::= { { id { id cid 14536526 }, 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 }, element { s, o, 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 14, 25, 6, 8, 9, 7, 11, 12, 25, 26, 51, 7, 10, 28, 29, 30, 13, 15, 14, 16, 31, 32, 33, 19, 34, 35, 20, 36, 37, 18, 21, 17, 38, 23, 39, 22, 25, 22, 40, 41, 42, 43, 44, 45, 46, 24, 47, 48, 24, 49, 50, 27, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 28, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -703, 10, -3 }, { 39588, 10, -4 }, { -8262, 10, -4 }, { -22776, 10, -4 }, { 52868, 10, -4 }, { -9955, 10, -4 }, { -2061, 10, -3 }, { 469, 10, -3 }, { -19549, 10, -4 }, { -13533, 10, -4 }, { -10224, 10, -4 }, { -32808, 10, -4 }, { 6568, 10, -4 }, { -20073, 10, -4 }, { 16273, 10, -4 }, { -30563, 10, -4 }, { 2905, 10, -3 }, { 19443, 10, -4 }, { -12118, 10, -4 }, { -45924, 10, -4 }, { -31262, 10, -4 }, { 30634, 10, -4 }, { -41636, 10, -4 }, { -42, 10, -1 }, { 40683, 10, -4 }, { 65246, 10, -4 }, { 6328, 10, -3 }, { -818, 10, -4 }, { -17482, 10, -4 }, { -30035, 10, -4 }, { -12454, 10, -4 }, { -6093, 10, -4 }, { -22977, 10, -4 }, { -287, 10, -3 }, { -5727, 10, -4 }, { -35131, 10, -4 }, { -29326, 10, -4 }, { 15822, 10, -4 }, { -32105, 10, -4 }, { 20877, 10, -4 }, { -17235, 10, -4 }, { -17642, 10, -4 }, { -2341, 10, -4 }, { -45643, 10, -4 }, { -4898, 10, -3 }, { -53845, 10, -4 }, { -31729, 10, -4 }, { 40305, 10, -4 }, { -50027, 10, -4 }, { -50604, 10, -4 }, { 53266, 10, -4 }, { 7246, 10, -3 }, { 68933, 10, -4 }, { 60325, 10, -4 }, { 56716, 10, -4 }, { 73005, 10, -4 } }, y { { 31942, 10, -4 }, { -14586, 10, -4 }, { 4672, 10, -4 }, { -2961, 10, -3 }, { 4419, 10, -4 }, { -9585, 10, -4 }, { -15348, 10, -4 }, { 9042, 10, -4 }, { 13093, 10, -4 }, { -11007, 10, -4 }, { -37001, 10, -4 }, { -34767, 10, -4 }, { 21352, 10, -4 }, { 25804, 10, -4 }, { 1525, 10, -4 }, { 9352, 10, -4 }, { 5888, 10, -4 }, { 25672, 10, -4 }, { -51758, 10, -4 }, { -27295, 10, -4 }, { 34146, 10, -4 }, { 17959, 10, -4 }, { 17703, 10, -4 }, { 30099, 10, -4 }, { -2266, 10, -4 }, { -2248, 10, -4 }, { -17197, 10, -4 }, { -15034, 10, -4 }, { -13525, 10, -4 }, { -10062, 10, -4 }, { -1947, 10, -4 }, { -17818, 10, -4 }, { -16196, 10, -4 }, { -33933, 10, -4 }, { -3563, 10, -3 }, { -45221, 10, -4 }, { -34358, 10, -4 }, { -7579, 10, -4 }, { -71, 10, -4 }, { 3509, 10, -3 }, { -56972, 10, -4 }, { -53432, 10, -4 }, { -5659, 10, -3 }, { -17453, 10, -4 }, { -2612, 10, -3 }, { -32933, 10, -4 }, { 43912, 10, -4 }, { 21608, 10, -4 }, { 1443, 10, -3 }, { 36599, 10, -4 }, { 14535, 10, -4 }, { 4, 10, -4 }, { 2119, 10, -4 }, { -22074, 10, -4 }, { -19885, 10, -4 }, { -21618, 10, -4 } }, z { { 12874, 10, -4 }, { -201, 10, -3 }, { -2005, 10, -4 }, { 2146, 10, -4 }, { -2363, 10, -4 }, { -5097, 10, -4 }, { 4311, 10, -4 }, { 1763, 10, -4 }, { -3654, 10, -4 }, { -19872, 10, -4 }, { 3586, 10, -4 }, { 11475, 10, -4 }, { 8356, 10, -4 }, { 2403, 10, -4 }, { -1192, 10, -4 }, { -11661, 10, -4 }, { 2415, 10, -4 }, { 12005, 10, -4 }, { 74, 10, -3 }, { 10209, 10, -4 }, { 674, 10, -4 }, { 9051, 10, -4 }, { -13386, 10, -4 }, { -7185, 10, -4 }, { -707, 10, -4 }, { -5712, 10, -4 }, { -7163, 10, -4 }, { -3092, 10, -4 }, { 14702, 10, -4 }, { 31, 10, -2 }, { -25939, 10, -4 }, { -24277, 10, -4 }, { -21838, 10, -4 }, { -389, 10, -3 }, { 13498, 10, -4 }, { 9188, 10, -4 }, { 21873, 10, -4 }, { -7092, 10, -4 }, { -16562, 10, -4 }, { 17268, 10, -4 }, { 8887, 10, -4 }, { -8571, 10, -4 }, { -369, 10, -4 }, { 14991, 10, -4 }, { -246, 10, -4 }, { 15271, 10, -4 }, { 5453, 10, -4 }, { 12369, 10, -4 }, { -19461, 10, -4 }, { -8444, 10, -4 }, { -1776, 10, -4 }, { 2201, 10, -4 }, { -15045, 10, -4 }, { 2184, 10, -4 }, { -15504, 10, -4 }, { -9694, 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 "00DDCF4E00000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1118601, 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 { 35551, 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 { "10119406 146 17983024353949666262", "10764073 3 18200335293917172731", "107951 10 18339079272490153015", "10906281 52 17845665733377210548", "10940486 97 18260837011936130036", "1100329 8 17904755588313591603", "11135609 12 18339077228507953704", "11756154 5 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50 18341323405724404754", "340366 18 18187089429713589452", "3737641 26 17906178699940869368", "3759504 43 18335980861618602813", "4058900 60 17976823082293496989", "4073 2 18411694392945063856", "4409770 3 18335138709290581591", "484989 97 18336541707860696029", "5104073 3 18343862230540377912", "513202 73 18188221990993077051", "5309563 4 17329696030060859050", "57527585 103 18057350355769483733", "58260988 521 18189920651059720473", "59755656 520 18188769440388206821", "6138700 20 17913203166250962932", "70251023 43 17769634718690150175", "7097593 13 17330562454457384363", "9709674 26 18199172048658346088" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 53868, 10, -2 }, { 1072, 10, -2 }, { 583, 10, -2 }, { 125, 10, -2 }, { 1892, 10, -2 }, { 55, 10, -1 }, { 18, 10, -2 }, { 191, 10, -2 }, { 245, 10, -2 }, { -746, 10, -2 }, { -177, 10, -2 }, { -74, 10, -2 }, { -15, 10, -2 }, { 256, 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 { 1124156, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 11, 1, 4, 5, 10, 9, 12, 2, 6, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.27", "12 0.27", "13 0.1", "14 0.1", "15 -0.15", "16 -0.15", "17 0.09", "18 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.57", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { 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 { 84, 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 { "7", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 3 8 9 13 14 rings", "6 8 13 15 17 18 22 rings", "6 9 14 16 21 23 24 rings" } } }, count { heavy-atom 27, 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 2 } } }