PC-Compounds ::= { { id { id cid 8256889 }, 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 }, element { o, o, 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, c, c, c, 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, 6, 7, 7, 7, 8, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 11, 13, 26, 30, 9, 11, 33, 8, 10, 31, 8, 12, 13, 11, 10, 16, 17, 14, 32, 15, 18, 19, 22, 23, 20, 34, 21, 35, 24, 36, 25, 37, 21, 38, 39, 27, 40, 28, 41, 26, 42, 26, 43, 29, 44, 29, 45, 46, 31, 47, 48 }, order { double, double, single, single, single, single, single, double, single, triple, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 13, right 12, rtop 14, rbottom 32, parity same, type planar } }, 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 }, conformers { { x { { 10098, 10, -4 }, { 29588, 10, -4 }, { -51934, 10, -4 }, { 5357, 10, -4 }, { 766, 10, -3 }, { -76461, 10, -4 }, { 1259, 10, -3 }, { 9414, 10, -4 }, { 346, 10, -3 }, { 464, 10, -3 }, { 8343, 10, -4 }, { 2005, 10, -4 }, { 2676, 10, -3 }, { -12144, 10, -4 }, { 37463, 10, -4 }, { 444, 10, -4 }, { 274, 10, -3 }, { -19124, 10, -4 }, { -18283, 10, -4 }, { -1426, 10, -4 }, { -279, 10, -4 }, { 41348, 10, -4 }, { 43267, 10, -4 }, { -32548, 10, -4 }, { -31706, 10, -4 }, { -38839, 10, -4 }, { 51427, 10, -4 }, { 53347, 10, -4 }, { 57427, 10, -4 }, { -56848, 10, -4 }, { -67785, 10, -4 }, { 3548, 10, -4 }, { 4494, 10, -4 }, { -467, 10, -4 }, { 3601, 10, -4 }, { -14348, 10, -4 }, { -12858, 10, -4 }, { -3776, 10, -4 }, { -1738, 10, -4 }, { 36714, 10, -4 }, { 40143, 10, -4 }, { -378, 10, -2 }, { -36554, 10, -4 }, { 54599, 10, -4 }, { 58016, 10, -4 }, { 65273, 10, -4 }, { -49035, 10, -4 }, { -60427, 10, -4 } }, y { { -783, 10, -3 }, { -32668, 10, -4 }, { -10702, 10, -4 }, { 13927, 10, -4 }, { 5669, 10, -4 }, { 12719, 10, -4 }, { -17014, 10, -4 }, { -2962, 10, -4 }, { 23238, 10, -4 }, { 18977, 10, -4 }, { 729, 10, -4 }, { -25152, 10, -4 }, { -21089, 10, -4 }, { -21363, 10, -4 }, { -10921, 10, -4 }, { 3652, 10, -3 }, { 28288, 10, -4 }, { -17197, 10, -4 }, { -22016, 10, -4 }, { 457, 10, -2 }, { 41592, 10, -4 }, { -3889, 10, -4 }, { -8754, 10, -4 }, { -13603, 10, -4 }, { -1842, 10, -3 }, { -14213, 10, -4 }, { 5683, 10, -4 }, { 819, 10, -4 }, { 8037, 10, -4 }, { -827, 10, -4 }, { 6724, 10, -4 }, { -35613, 10, -4 }, { 17042, 10, -4 }, { 39794, 10, -4 }, { 25231, 10, -4 }, { -16733, 10, -4 }, { -25315, 10, -4 }, { 56051, 10, -4 }, { 4875, 10, -3 }, { -5672, 10, -4 }, { -14346, 10, -4 }, { -10652, 10, -4 }, { -1892, 10, -3 }, { 11308, 10, -4 }, { 2653, 10, -4 }, { 15493, 10, -4 }, { 6389, 10, -4 }, { -5813, 10, -4 } }, z { { -24295, 10, -4 }, { 6961, 10, -4 }, { -134, 10, -3 }, { -18286, 10, -4 }, { 8437, 10, -4 }, { -3239, 10, -4 }, { 2067, 10, -4 }, { -1088, 10, -4 }, { -8032, 10, -4 }, { 5206, 10, -4 }, { -1574, 10, -3 }, { 3506, 10, -4 }, { 4056, 10, -4 }, { 2242, 10, -4 }, { 2828, 10, -4 }, { -11108, 10, -4 }, { 15468, 10, -4 }, { 1348, 10, -3 }, { -1018, 10, -3 }, { -79, 10, -3 }, { 12485, 10, -4 }, { 14068, 10, -4 }, { -952, 10, -3 }, { 1227, 10, -3 }, { -11391, 10, -4 }, { -165, 10, -4 }, { 12913, 10, -4 }, { -10673, 10, -4 }, { 545, 10, -4 }, { 7713, 10, -4 }, { 1602, 10, -4 }, { 6062, 10, -4 }, { -27916, 10, -4 }, { -21428, 10, -4 }, { 25867, 10, -4 }, { 23232, 10, -4 }, { -18999, 10, -4 }, { -3086, 10, -4 }, { 20524, 10, -4 }, { 23728, 10, -4 }, { -1829, 10, -3 }, { 21305, 10, -4 }, { -21102, 10, -4 }, { 21646, 10, -4 }, { -20305, 10, -4 }, { -355, 10, -4 }, { 1043, 10, -3 }, { 16791, 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 "007DFD7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1075428, 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 { 5078, 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 { "10006869 2 18339916027025555178", "10439779 11 18413669098295765961", "12166972 35 18201439250672920691", "12788726 201 18407760331371229424", "13004483 165 18338227155173535842", "14466204 15 18409449176804572833", "14849402 71 18263931106486651601", "14955137 171 18193296293164294362", "15210252 30 18261394511586393556", "15238133 3 18260557727223739975", "15849732 13 18202567297884121639", "1601671 61 18335980952008315506", "17980427 23 17774720990960932599", "18365409 1 16843873381813569159", "20642791 178 17824553095493716166", "21033648 29 17916855936814938075", "21298829 104 18270967839434540641", "24771293 8 18127961113265600536", "24893992 56 18334296488242921915", "3178227 256 18335997411024016681", "58260988 647 13840815575392197536", "6081469 158 17988933236352288414", "6086070 43 18411979205000873183", "70251023 43 18192431857934480042" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60541, 10, -2 }, { 1223, 10, -2 }, { 458, 10, -2 }, { 158, 10, -2 }, { 1414, 10, -2 }, { 546, 10, -2 }, { 36, 10, -2 }, { -14, 10, -1 }, { -98, 10, -2 }, { 24, 10, -2 }, { -53, 10, -2 }, { -62, 10, -2 }, { 24, 10, -2 }, { -6, 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 { 1336463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 32, 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, 68, 73, 16, 53, 14, 60, 32, 28, 77, 37, 5, 64, 18, 63, 74, 9, 23, 54, 79, 81, 35, 55, 41, 34, 40, 21, 36, 76, 44, 83, 42, 51, 10, 72, 66, 15, 24, 80, 82, 61, 71, 27, 47, 2, 17, 38, 29, 50, 57, 39, 65, 58, 7, 45, 22, 70, 11, 62, 43, 49, 67, 48, 33, 69, 46, 56, 12, 8, 31, 52, 25, 75, 4, 30, 3, 13, 20, 26, 19, 78, 59, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.18", "11 0.63", "12 -0.18", "13 0.47", "14 0.03", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.48", "31 0.36", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.63", "6 -0.56", "7 0.03", "8 0.44", "9 0.12" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 14 18 19 24 25 26 rings", "6 15 22 23 27 28 29 rings", "6 4 5 8 9 10 11 rings", "6 9 10 16 17 20 21 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }