PC-Compound ::= { id { id cid 187 }, 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, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10 }, aid2 { 8, 9, 9, 4, 5, 6, 7, 8, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 10, 24, 25, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 1488, 10, -3 }, { 27234, 10, -4 }, { -21928, 10, -4 }, { -9044, 10, -4 }, { -22148, 10, -4 }, { -33853, 10, -4 }, { -22666, 10, -4 }, { 2808, 10, -4 }, { 26437, 10, -4 }, { 3828, 10, -3 }, { -909, 10, -3 }, { -8924, 10, -4 }, { -19631, 10, -4 }, { -32275, 10, -4 }, { -15236, 10, -4 }, { -33493, 10, -4 }, { -43038, 10, -4 }, { -3317, 10, -3 }, { -20785, 10, -4 }, { -15472, 10, -4 }, { -32743, 10, -4 }, { 2952, 10, -4 }, { 3009, 10, -4 }, { 38072, 10, -4 }, { 38223, 10, -4 }, { 47469, 10, -4 } }, y { { -6322, 10, -4 }, { 13199, 10, -4 }, { -171, 10, -4 }, { -8267, 10, -4 }, { 8556, 10, -4 }, { -9624, 10, -4 }, { 865, 10, -3 }, { 1183, 10, -4 }, { 989, 10, -4 }, { -8193, 10, -4 }, { -1455, 10, -3 }, { -14893, 10, -4 }, { 2385, 10, -4 }, { 12568, 10, -4 }, { 16946, 10, -4 }, { -15831, 10, -4 }, { -3682, 10, -4 }, { -15838, 10, -4 }, { 2479, 10, -4 }, { 1684, 10, -3 }, { 12905, 10, -4 }, { 7486, 10, -4 }, { 7512, 10, -4 }, { -14432, 10, -4 }, { -14387, 10, -4 }, { -2262, 10, -4 } }, z { { 86, 10, -4 }, { -3, 10, -3 }, { -25, 10, -4 }, { 274, 10, -4 }, { -12492, 10, -4 }, { -238, 10, -4 }, { 12355, 10, -4 }, { 172, 10, -4 }, { -12, 10, -4 }, { -89, 10, -4 }, { 9261, 10, -4 }, { -8466, 10, -4 }, { -21168, 10, -4 }, { -13612, 10, -4 }, { -11381, 10, -4 }, { 8765, 10, -4 }, { -405, 10, -4 }, { -9217, 10, -4 }, { 2119, 10, -3 }, { 11609, 10, -4 }, { 12864, 10, -4 }, { -8759, 10, -4 }, { 909, 10, -3 }, { -9059, 10, -4 }, { 8916, 10, -4 }, { -182, 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 "000000BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 267784, 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 { 10148, 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 { "12162725 195 18202005429956172344", "12932764 1 18040152898826178066", "14144814 61 18341894061186154498", "14325111 11 18411138047638662602", "14390081 3 17967807241168203093", "15310529 11 17060345097781979727", "18186145 218 18411703166835346586", "190213 19 18131349700379823314", "21028194 46 18334858324644649030", "23402539 116 17703781510043434285", "3248919 1 18060699472630265398", "5084963 1 18334857242370717793", "57812782 119 18259697917346057542" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18908, 10, -2 }, { 652, 10, -2 }, { 117, 10, -2 }, { 92, 10, -2 }, { 359, 10, -2 }, { 9, 10, -2 }, { -1, 10, -2 }, { -75, 10, -2 }, { -2, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { -76, 10, -2 }, { 28, 10, -2 }, { -1, 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 { 343947, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1236, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 9, 5, 4, 10, 8, 7, 6, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 -0.43", "10 0.06", "2 -0.57", "3 -1.01", "4 0.5", "5 0.5", "6 0.5", "7 0.5", "8 0.28", "9 0.66" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 2 acceptor", "1 3 cation" } } }, count { heavy-atom 10, 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 1 } }