PC-Compounds ::= { { id { id cid 6526 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 4, 10, 10, 10, 24, 25, 5, 6, 7, 8, 11, 12, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, 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 } }, 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 { { -678, 10, -3 }, { -1411, 10, -3 }, { -28508, 10, -4 }, { 657, 10, -3 }, { 6226, 10, -4 }, { 11012, 10, -4 }, { 1545, 10, -3 }, { 888, 10, -4 }, { 25452, 10, -4 }, { -16199, 10, -4 }, { 922, 10, -4 }, { 16528, 10, -4 }, { 966, 10, -3 }, { 4937, 10, -4 }, { 16355, 10, -4 }, { 25495, 10, -4 }, { 11028, 10, -4 }, { -9421, 10, -4 }, { 994, 10, -4 }, { 7037, 10, -4 }, { 27213, 10, -4 }, { 27702, 10, -4 }, { 32554, 10, -4 }, { -29733, 10, -4 }, { -36756, 10, -4 } }, y { { 467, 10, -4 }, { -781, 10, -3 }, { -4566, 10, -4 }, { 1251, 10, -4 }, { 10815, 10, -4 }, { -13117, 10, -4 }, { 6773, 10, -4 }, { 24775, 10, -4 }, { -14311, 10, -4 }, { -4276, 10, -4 }, { 6818, 10, -4 }, { 121, 10, -2 }, { -19525, 10, -4 }, { -17782, 10, -4 }, { -473, 10, -4 }, { 9312, 10, -4 }, { 15729, 10, -4 }, { 24497, 10, -4 }, { 3074, 10, -3 }, { 30042, 10, -4 }, { -8421, 10, -4 }, { -24762, 10, -4 }, { -11154, 10, -4 }, { -1528, 10, -4 }, { -7821, 10, -4 } }, z { { -8438, 10, -4 }, { 11754, 10, -4 }, { -5877, 10, -4 }, { -3233, 10, -4 }, { 8874, 10, -4 }, { 2, 10, -2 }, { -14461, 10, -4 }, { 6027, 10, -4 }, { 4956, 10, -4 }, { 197, 10, -4 }, { 1754, 10, -3 }, { 12464, 10, -4 }, { -862, 10, -3 }, { 7979, 10, -4 }, { -22639, 10, -4 }, { -10943, 10, -4 }, { -18966, 10, -4 }, { 2382, 10, -4 }, { 15213, 10, -4 }, { -1327, 10, -4 }, { 14, 10, -1 }, { 7344, 10, -4 }, { -2736, 10, -4 }, { -15477, 10, -4 }, { -95, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000197E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 242711, 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 { 20297, 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 { "10702982 57 17182494001844844224", "12423570 1 11614742280506965164", "12932764 1 18268996556534827271", "13024252 1 13698715710467510466", "137420 1 8915920969347420830", "14128692 85 18187368705508470166", "16945 1 17821454559951946438", "20653091 64 17987523782572474019", "20711985 344 17841460070903309412", "21040471 1 17830172772194850668", "23552449 11 18130780213486184007", "24536 1 17386839689745288439", "29004967 10 18411978053073950834", "5084963 1 17967801748321743543" } }, { 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 }, { 291, 10, -2 }, { 192, 10, -2 }, { 117, 10, -2 }, { 68, 10, -2 }, { 127, 10, -2 }, { 17, 10, -2 }, { -17, 10, -1 }, { 16, 10, -2 }, { -36, 10, -2 }, { -53, 10, -2 }, { -18, 10, -2 }, { 18, 10, -2 }, { -33, 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 { 356533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1173, 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 { 3, 11, 6, 7, 16, 10, 14, 15, 8, 12, 5, 13, 4, 2, 9, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 -0.43", "10 0.78", "2 -0.57", "24 0.37", "25 0.37", "3 -0.8", "4 0.28" } }, { 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 { "4", "1 2 acceptor", "1 3 donor", "1 8 hydrophobe", "1 9 hydrophobe" } } }, 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 2 } } }