PC-Compounds ::= { { id { id cid 70452139 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14 }, aid2 { 5, 6, 12, 24, 4, 5, 8, 7, 15, 16, 10, 7, 9, 17, 11, 18, 13, 19, 20, 12, 21, 12, 22, 14, 23, 25, 26 }, order { single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -8418, 10, -4 }, { 35978, 10, -4 }, { 9786, 10, -4 }, { 341, 10, -4 }, { 4958, 10, -4 }, { -17479, 10, -4 }, { -13898, 10, -4 }, { 23544, 10, -4 }, { -31677, 10, -4 }, { 1372, 10, -3 }, { 32311, 10, -4 }, { 27402, 10, -4 }, { -36178, 10, -4 }, { -40391, 10, -4 }, { 1236, 10, -4 }, { 3089, 10, -4 }, { -2141, 10, -3 }, { 27496, 10, -4 }, { -38421, 10, -4 }, { -32648, 10, -4 }, { 9834, 10, -4 }, { 42968, 10, -4 }, { -36154, 10, -4 }, { 30884, 10, -4 }, { -43606, 10, -4 }, { -40698, 10, -4 } }, y { { 428, 10, -3 }, { 20916, 10, -4 }, { -11402, 10, -4 }, { -23067, 10, -4 }, { 1548, 10, -4 }, { -6225, 10, -4 }, { -19002, 10, -4 }, { -1335, 10, -3 }, { -2023, 10, -4 }, { 12405, 10, -4 }, { -2503, 10, -4 }, { 10357, 10, -4 }, { 7842, 10, -4 }, { 20223, 10, -4 }, { -27974, 10, -4 }, { -30303, 10, -4 }, { -26843, 10, -4 }, { -23325, 10, -4 }, { -10667, 10, -4 }, { 2168, 10, -4 }, { 22409, 10, -4 }, { -4147, 10, -4 }, { 4622, 10, -4 }, { 29042, 10, -4 }, { 26875, 10, -4 }, { 23927, 10, -4 } }, z { { 313, 10, -3 }, { 649, 10, -4 }, { -879, 10, -4 }, { -143, 10, -3 }, { 1353, 10, -4 }, { 2695, 10, -4 }, { 615, 10, -4 }, { -2591, 10, -4 }, { 4776, 10, -4 }, { 187, 10, -3 }, { -2075, 10, -4 }, { 152, 10, -4 }, { -5547, 10, -4 }, { -272, 10, -3 }, { -11191, 10, -4 }, { 6332, 10, -4 }, { 372, 10, -4 }, { -4334, 10, -4 }, { 4394, 10, -4 }, { 14871, 10, -4 }, { 361, 10, -3 }, { -3419, 10, -4 }, { -15933, 10, -4 }, { 2267, 10, -4 }, { -10659, 10, -4 }, { 7466, 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 "043303AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 264856, 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 { 25399, 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 { "10608611 8 18410012164938114937", "10967382 1 18411420574771506576", "11471102 20 18339358539832437671", "11543360 7 15195280971104880304", "12500047 106 18340763857579708360", "12654215 9 18338796697880228364", "12730499 353 18262521361076446057", "13380535 76 18412260640341825867", "13897977 150 18410010996917916063", "13922767 16 18339919325264727602", "14325111 11 18411420643506820587", "14415576 193 18409451353878478677", "14897335 6 18341046401823836626", "14911166 2 18341059506133235854", "15219456 202 18408045104392167449", "15279308 100 18409736157359807238", "15775835 57 18339366360894004566", "16945 1 18270412589545064866", "18186145 218 18200887209329418659", "20510252 161 18197504123941662483", "20645477 56 18337954618065952929", "20645477 70 18272654497911839767", "21501502 16 18339072808659499406", "21524375 3 18408880733377321003", "231179 274 17750228119695847309", "23402539 116 18271795809658853804", "23402655 69 18272928285340143613", "23559900 14 18059021700435299620", "25 1 18337389323318590983", "2748010 2 18340781436717541414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 662, 10, -2 }, { 232, 10, -2 }, { 67, 10, -2 }, { 313, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { -422, 10, -2 }, { -6, 10, -1 }, { -19, 10, -2 }, { -1, 10, -1 }, { 16, 10, -2 }, { 0, 10, 0 }, { 45, 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 { 588138, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1535, 10, -1 } } } } }, 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 { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.29", "14 -0.3", "17 0.15", "18 0.15", "2 -0.53", "21 0.15", "22 0.15", "23 0.15", "24 0.45", "25 0.15", "26 0.15", "3 -0.14", "4 0.28", "5 0.08", "6 -0.06", "7 -0.29", "8 -0.15", "9 0.28" } }, { 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 { 24, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 2 donor", "6 1 3 4 5 6 7 rings", "6 3 5 8 10 11 12 rings" } } }, count { heavy-atom 14, 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 3 } } }