PC-Compounds ::= { { id { id cid 54557080 }, 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 }, element { cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17 }, aid2 { 12, 16, 17, 5, 6, 7, 8, 11, 24, 25, 10, 12, 13, 11, 17, 18, 19, 14, 15, 20, 16, 21, 16, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 9, lbottom 11, right 17, rtop 3, rbottom 23, parity any, 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 }, conformers { { x { { 15221, 10, -4 }, { 47409, 10, -4 }, { -15546, 10, -4 }, { -31172, 10, -4 }, { -18156, 10, -4 }, { -29126, 10, -4 }, { -43008, 10, -4 }, { -33623, 10, -4 }, { 9695, 10, -4 }, { -2622, 10, -4 }, { -15193, 10, -4 }, { 18401, 10, -4 }, { 12658, 10, -4 }, { 30066, 10, -4 }, { 24323, 10, -4 }, { 33028, 10, -4 }, { -2355, 10, -4 }, { -23823, 10, -4 }, { -13492, 10, -4 }, { 6006, 10, -4 }, { 36874, 10, -4 }, { 26501, 10, -4 }, { 6657, 10, -4 }, { -35586, 10, -4 }, { -52274, 10, -4 } }, y { { -15711, 10, -4 }, { 1951, 10, -3 }, { -36376, 10, -4 }, { 13664, 10, -4 }, { 5208, 10, -4 }, { 15741, 10, -4 }, { 2676, 10, -4 }, { 26221, 10, -4 }, { -524, 10, -3 }, { -13033, 10, -4 }, { -6833, 10, -4 }, { -5748, 10, -4 }, { 2913, 10, -4 }, { 1899, 10, -4 }, { 10563, 10, -4 }, { 10054, 10, -4 }, { -25507, 10, -4 }, { -13502, 10, -4 }, { -4532, 10, -4 }, { 3441, 10, -4 }, { 152, 10, -3 }, { 16873, 10, -4 }, { -29952, 10, -4 }, { 21224, 10, -4 }, { 5568, 10, -4 } }, z { { 22683, 10, -4 }, { -209, 10, -3 }, { -9114, 10, -4 }, { 927, 10, -4 }, { -3561, 10, -4 }, { 16833, 10, -4 }, { 103, 10, -4 }, { -692, 10, -3 }, { -1978, 10, -4 }, { -2458, 10, -4 }, { 3437, 10, -4 }, { 891, 10, -3 }, { -12902, 10, -4 }, { 8874, 10, -4 }, { -12937, 10, -4 }, { -2048, 10, -4 }, { -7761, 10, -4 }, { 2849, 10, -4 }, { 14011, 10, -4 }, { -21491, 10, -4 }, { 17353, 10, -4 }, { -21515, 10, -4 }, { -11829, 10, -4 }, { 21773, 10, -4 }, { 1508, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0340799800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 68656, 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 { 25407, 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 { "10498660 4 18272374118437113169", "11640471 11 18261388974840591164", "12500047 106 18272369815195620726", "12633257 1 15140685782116662380", "12788726 201 18194388120842493475", "13538477 17 18264756826175053902", "13965767 371 18118411643887559825", "14123255 52 18410011035388349836", "15209294 21 18188765180245190840", "15534591 1 18263082266008405562", "15775835 57 18334576862647935216", "15906896 17 18262242243161756939", "16945 1 17976257169017941038", "1741750 31 18271811250076695866", "18186145 218 18058461914812206197", "20645477 56 18199759192352027636", "20671657 1 18338804390309593678", "21524375 3 18335428975442621125", "21713013 43 13398335863973425225", "2255824 54 17840594691202462063", "23402539 116 18128251388303266247", "23526113 38 16988577817826956094", "23557571 272 17914340327409035654", "23598291 2 18188470446388056466", "23598294 1 18197487631061939443", "266924 1 18117539924587935466", "298252 57 18412270562032654498", "633830 44 17702396056646995125", "6442390 28 17914927338133597011", "7364860 26 17910113508459536479", "7808743 9 18340206409585381928", "7832392 63 18336545010347622732", "81228 2 18053954127808376519" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33583, 10, -2 }, { 703, 10, -2 }, { 315, 10, -2 }, { 151, 10, -2 }, { 125, 10, -2 }, { 167, 10, -2 }, { -7, 10, -1 }, { -613, 10, -2 }, { -4, 10, -2 }, { -301, 10, -2 }, { 69, 10, -2 }, { 43, 10, -2 }, { 45, 10, -2 }, { -139, 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 { 651175, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2068, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 41, 23, 30, 22, 24, 40, 51, 43, 21, 48, 35, 20, 36, 31, 32, 38, 8, 39, 25, 18, 47, 19, 42, 52, 45, 33, 6, 13, 34, 10, 7, 11, 54, 27, 50, 17, 14, 16, 5, 26, 37, 9, 15, 49, 44, 55, 46, 53, 28, 12, 2, 4, 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 { "23", "1 -0.18", "10 -0.17", "11 0.42", "12 0.18", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.01", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.5", "25 0.5", "3 -0.14", "4 1.51", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 0.03" } }, { 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 { 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 { "5", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "4 4 6 7 8 anion", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }