PC-Compounds ::= { { id { id cid 44565145 }, 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 }, element { f, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 31, 11, 7, 8, 11, 9, 10, 15, 14, 17, 44, 29, 30, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 18, 19, 14, 16, 20, 18, 40, 41, 42, 17, 21, 22, 43, 20, 45, 46, 25, 26, 23, 24, 27, 47, 28, 48, 29, 49, 30, 50, 31, 51, 31, 52, 53, 54 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -65359, 10, -4 }, { 42694, 10, -4 }, { 48686, 10, -4 }, { 6616, 10, -3 }, { -6392, 10, -4 }, { -45074, 10, -4 }, { 62947, 10, -4 }, { 45247, 10, -4 }, { 68919, 10, -4 }, { 51671, 10, -4 }, { 39715, 10, -4 }, { 2546, 10, -3 }, { -1681, 10, -4 }, { 3802, 10, -4 }, { 72213, 10, -4 }, { -15506, 10, -4 }, { -181, 10, -2 }, { 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-4 }, { 7376, 10, -4 }, { -6033, 10, -4 }, { -4638, 10, -4 }, { 19251, 10, -4 }, { 20786, 10, -4 }, { 16949, 10, -4 }, { -13569, 10, -4 }, { -13817, 10, -4 }, { -20595, 10, -4 }, { 24306, 10, -4 }, { 1889, 10, -3 }, { -21094, 10, -4 }, { -27873, 10, -4 }, { 33405, 10, -4 }, { 28232, 10, -4 }, { -28123, 10, -4 }, { 1059, 10, -4 }, { 1072, 10, -3 }, { 11242, 10, -4 }, { 1734, 10, -4 }, { -19817, 10, -4 }, { -10745, 10, -4 }, { -9811, 10, -4 }, { -19316, 10, -4 }, { -31614, 10, -4 }, { -22154, 10, -4 }, { -21785, 10, -4 }, { -14433, 10, -4 }, { -2206, 10, -3 }, { 28017, 10, -4 }, { 30634, 10, -4 }, { -8477, 10, -4 }, { -2049, 10, -3 }, { 23064, 10, -4 }, { 13458, 10, -4 }, { -21304, 10, -4 }, { -33339, 10, -4 }, { 39382, 10, -4 }, { 30139, 10, -4 } }, z { { 2362, 10, -4 }, { -25496, 10, -4 }, { -3238, 10, -4 }, { 1507, 10, -3 }, { -6591, 10, -4 }, { 9711, 10, -4 }, { -6151, 10, -4 }, { 11001, 10, -4 }, { 63, 10, -3 }, { 17527, 10, -4 }, { -13637, 10, -4 }, { -10334, 10, -4 }, { -4013, 10, -4 }, { -7261, 10, -4 }, { 21602, 10, -4 }, { -1374, 10, -4 }, { -3042, 10, -4 }, { -10462, 10, -4 }, { -7133, 10, -4 }, { -3951, 10, -4 }, { 2391, 10, -4 }, { -1642, 10, -4 }, { 10605, 10, -4 }, { -12536, 10, -4 }, { 14106, 10, -4 }, { -5669, 10, -4 }, { 11957, 10, -4 }, { -11183, 10, -4 }, { 17289, 10, -4 }, { -1601, 10, -4 }, { 1064, 10, -4 }, { -16954, 10, -4 }, { -2517, 10, -4 }, { 15701, 10, -4 }, { 12552, 10, -4 }, { -3973, 10, -4 }, { -1124, 10, -4 }, { 28308, 10, -4 }, { 13645, 10, -4 }, { 17796, 10, -4 }, { 2013, 10, -3 }, { 3242, 10, -3 }, { -12938, 10, -4 }, { -8448, 10, -4 }, { -7071, 10, -4 }, { -1501, 10, -4 }, { 19243, 10, -4 }, { -22172, 10, -4 }, { 20698, 10, -4 }, { -1495, 10, -3 }, { 21494, 10, -4 }, { -19663, 10, -4 }, { 26323, 10, -4 }, { -7547, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A8029900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 833139, 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 { 50839, 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 { "10319926 262 18130508540115492254", "10622 236 18261670479771290447", "11062273 23 18201729440443905267", "11545043 162 18202843249601143144", "11809386 21 18335421279146147751", "12107698 1 18339364174729316065", "12236239 1 18186241719460022988", "12596602 18 18410289216831883736", "12616971 3 17531257123602752380", "12760667 363 18336548334594774547", "12788726 201 18338524144083757347", "13073987 5 18336826485398595564", "13140716 1 18124043338097106135", "13383661 66 15794857954902842097", 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"2012.11.26" }, value fvec { { 6049, 10, -1 }, { 1759, 10, -2 }, { 392, 10, -2 }, { 173, 10, -2 }, { 2356, 10, -2 }, { 46, 10, -2 }, { 26, 10, -2 }, { -1122, 10, -2 }, { 594, 10, -2 }, { -926, 10, -2 }, { 119, 10, -2 }, { 198, 10, -2 }, { -7, 10, -2 }, { -332, 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 { 1345028, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3242, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 9, 14, 12, 2, 7, 6, 5, 10, 13, 11, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.19", "10 0.27", "11 0.54", "12 0.09", "14 -0.15", "15 0.27", "16 -0.05", "17 -0.2", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.05", "22 0.05", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.16", "3 -0.66", "30 0.16", "31 0.19", "4 -0.81", "43 0.15", "44 0.27", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.62", "7 0.3", "8 0.3", "9 0.27" } }, { 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 { 52, 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 { "10", "1 2 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 6 acceptor", "5 5 13 14 16 17 rings", "6 12 13 14 18 19 20 rings", "6 22 23 24 27 28 31 rings", "6 3 4 7 8 9 10 rings", "6 6 21 25 26 29 30 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }