PC-Compounds ::= { { id { id cid 3773 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 9, 20, 9, 7, 8, 19, 5, 6, 9, 10, 7, 11, 12, 8, 13, 14, 15, 16, 17, 18 }, order { single, single, double, 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 }, conformers { { x { { 23796, 10, -4 }, { 15901, 10, -4 }, { -22089, 10, -4 }, { 4086, 10, -4 }, { -5603, 10, -4 }, { -3337, 10, -4 }, { -1496, 10, -3 }, { -12788, 10, -4 }, { 14995, 10, -4 }, { 902, 10, -3 }, { -11665, 10, -4 }, { -184, 10, -4 }, { 3585, 10, -4 }, { -9236, 10, -4 }, { -9507, 10, -4 }, { -22325, 10, -4 }, { -18554, 10, -4 }, { -7087, 10, -4 }, { -28213, 10, -4 }, { 31005, 10, -4 } }, y { { 845, 10, -3 }, { -12021, 10, -4 }, { 951, 10, -4 }, { 1001, 10, -4 }, { -108, 10, -2 }, { 13889, 10, -4 }, { -11637, 10, -4 }, { 12013, 10, -4 }, { -1845, 10, -4 }, { 2182, 10, -4 }, { -9622, 10, -4 }, { -20271, 10, -4 }, { 22108, 10, -4 }, { 17054, 10, -4 }, { -14466, 10, -4 }, { -1955, 10, -3 }, { 21216, 10, -4 }, { 10356, 10, -4 }, { 12, 10, -4 }, { 6781, 10, -4 } }, z { { -1635, 10, -4 }, { -7814, 10, -4 }, { -4403, 10, -4 }, { 8828, 10, -4 }, { 9809, 10, -4 }, { 5231, 10, -4 }, { -2261, 10, -4 }, { -6647, 10, -4 }, { -1108, 10, -4 }, { 18562, 10, -4 }, { 18891, 10, -4 }, { 10909, 10, -4 }, { 3078, 10, -4 }, { 13938, 10, -4 }, { -11334, 10, -4 }, { -462, 10, -4 }, { -8093, 10, -4 }, { -15869, 10, -4 }, { -12501, 10, -4 }, { -8074, 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 "00000EBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 26714, 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 { 30502, 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 { "12423570 1 14666959655474559443", "12897270 3 18342177799436537412", "137420 1 14181735987143955250", "16714656 1 18334856121521423041", "16945 1 18340484559966715913", "18185500 45 17254825378609894499", "20653085 51 17240776042447561116", "21040471 1 18118665656990488393", "23552423 10 18335700477463364762", "24536 1 18200592488821318720", "29004967 10 17775280599055147234", "369184 2 16805602620175886472", "5084963 1 14706925124916992857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1685, 10, -1 }, { 257, 10, -2 }, { 15, 10, -1 }, { 96, 10, -2 }, { 58, 10, -2 }, { 8, 10, -2 }, { 11, 10, -2 }, { 7, 10, -2 }, { -69, 10, -2 }, { -26, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { -9, 10, -2 }, { 22, 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 { 332536, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 986, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 14, 8, 11, 15, 16, 5, 4, 10, 2, 9, 12, 3, 13, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.65", "19 0.36", "2 -0.57", "20 0.5", "3 -0.9", "4 0.06", "7 0.27", "8 0.27", "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 { 22, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 9 anion", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 9, 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 } } }