PC-Compounds ::= { { id { id cid 70432666 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 9, 14, 9, 5, 6, 9, 16, 7, 8, 17, 18, 19, 11, 12, 20, 11, 12, 13, 21, 22, 23, 24, 25, 15, 26, 27, 28, 29, 30 }, order { single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 9, below 16, 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 }, conformers { { x { { -6852, 10, -4 }, { 20856, 10, -4 }, { 28166, 10, -4 }, { 8823, 10, -4 }, { -452, 10, -3 }, { 88, 10, -2 }, { -12171, 10, -4 }, { -9064, 10, -4 }, { 20375, 10, -4 }, { -28907, 10, -4 }, { -24365, 10, -4 }, { -21256, 10, -4 }, { -41943, 10, -4 }, { 31462, 10, -4 }, { 30595, 10, -4 }, { 11378, 10, -4 }, { 7567, 10, -4 }, { 696, 10, -4 }, { 18257, 10, -4 }, { -3233, 10, -4 }, { -3035, 10, -3 }, { -24669, 10, -4 }, { -40472, 10, -4 }, { -49097, 10, -4 }, { -4649, 10, -3 }, { 305, 10, -2 }, { 411, 10, -2 }, { 31357, 10, -4 }, { 20929, 10, -4 }, { 38572, 10, -4 } }, y { { -404, 10, -4 }, { 6948, 10, -4 }, { -11471, 10, -4 }, { -13147, 10, -4 }, { -6522, 10, -4 }, { -28074, 10, -4 }, { -57, 10, -3 }, { -6482, 10, -4 }, { -6136, 10, -4 }, { 5465, 10, -4 }, { 5423, 10, -4 }, { -486, 10, -4 }, { 11874, 10, -4 }, { 1472, 10, -3 }, { 28861, 10, -4 }, { -12655, 10, -4 }, { -29885, 10, -4 }, { -33265, 10, -4 }, { -32743, 10, -4 }, { -10991, 10, -4 }, { 10096, 10, -4 }, { -489, 10, -4 }, { 22525, 10, -4 }, { 10823, 10, -4 }, { 7214, 10, -4 }, { 14816, 10, -4 }, { 10305, 10, -4 }, { 28912, 10, -4 }, { 33344, 10, -4 }, { 35097, 10, -4 } }, z { { -27892, 10, -4 }, { -1362, 10, -4 }, { 10371, 10, -4 }, { -4455, 10, -4 }, { -1441, 10, -4 }, { -1043, 10, -4 }, { -11471, 10, -4 }, { 11747, 10, -4 }, { 2579, 10, -4 }, { 4875, 10, -4 }, { -8314, 10, -4 }, { 14906, 10, -4 }, { 8256, 10, -4 }, { 4289, 10, -4 }, { -1044, 10, -4 }, { -15085, 10, -4 }, { 9692, 10, -4 }, { -6279, 10, -4 }, { -4029, 10, -4 }, { 1973, 10, -3 }, { -16103, 10, -4 }, { 25224, 10, -4 }, { 10302, 10, -4 }, { 29, 10, -4 }, { 17065, 10, -4 }, { 15203, 10, -4 }, { 152, 10, -3 }, { -11968, 10, -4 }, { 1486, 10, -4 }, { 3085, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0432B79A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 316468, 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 { 15223, 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 { "10857977 72 16515693212675310391", "11640471 11 17846205674810609808", "11769659 78 11241973702496599985", "12173636 292 18054788657107088548", "12633257 1 17676480674870218664", "13538477 17 16844144784949265439", "14142880 1 17903628932265430580", "14289901 80 18271530802029952483", "14817 1 12651723440707845214", "15342168 16 18263929997646994429", "15534591 1 17986396809156058780", "15775835 57 17917711318116658864", "16945 1 18266737991599005055", "17357990 137 17560525010283640120", "1813 80 17555747512540719390", "19049666 15 16953072242250439882", "19765921 60 17988637544838447794", "19786989 88 18409443678761273627", "20231682 184 17988651765659871821", "20645476 183 17489864934279606847", "21061003 4 18044933468041545406", "21475661 188 18043802087962726861", "21524375 3 18130507538987055672", "22892500 29 18264213508685596871", "23175994 123 18120099377451705858", "23559900 14 15864622861196771642", "25610 171 16298374734807571165", "27216 239 17901104445104898472", "2748010 2 16083339827692312691", "31174 14 18114460046235926162", "3286 77 18042405733663775587", "430814 3 17917998286477600630", "474 4 18413107255731529489", "5902787 121 15069492443357662129", "77492 1 17631717297202622103", "81228 2 17538846188996675194", "90316 7 15285631084581322589" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29882, 10, -2 }, { 564, 10, -2 }, { 23, 10, -1 }, { 173, 10, -2 }, { 78, 10, -2 }, { 12, 10, -2 }, { 127, 10, -2 }, { 42, 10, -1 }, { -187, 10, -2 }, { -255, 10, -2 }, { -13, 10, -2 }, { 9, 10, -1 }, { -14, 10, -2 }, { -42, 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 { 600037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 178, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 66, 37, 70, 14, 25, 69, 39, 62, 13, 31, 15, 58, 22, 72, 54, 65, 7, 17, 30, 60, 64, 71, 34, 32, 50, 44, 42, 46, 49, 23, 10, 29, 68, 36, 21, 53, 59, 24, 56, 63, 40, 8, 5, 12, 67, 26, 47, 4, 41, 55, 57, 52, 35, 1, 27, 19, 33, 11, 61, 48, 16, 51, 20, 6, 43, 3, 38, 9, 18, 45, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.18", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.14", "14 0.28", "2 -0.43", "20 0.15", "21 0.15", "22 0.15", "3 -0.57", "4 0.2", "5 -0.14", "7 0.18", "8 -0.15", "9 0.66" } }, { 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 { 4, 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 { "3", "1 3 acceptor", "1 6 hydrophobe", "6 5 7 8 10 11 12 rings" } } }, count { heavy-atom 15, 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 } } }