PC-Compounds ::= { { id { id cid 45081026 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, cl, f, o, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12 }, aid2 { 6, 11, 12, 8, 6, 7, 8, 9, 10, 13, 12, 11, 14, 11, 15, 16, 17 }, order { single, single, single, double, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2758, 10, -4 }, { -42084, 10, -4 }, { 39276, 10, -4 }, { 23022, 10, -4 }, { 2838, 10, -4 }, { -4709, 10, -4 }, { -3507, 10, -4 }, { 17372, 10, -4 }, { -186, 10, -2 }, { -17398, 10, -4 }, { -24945, 10, -4 }, { 25978, 10, -4 }, { 2194, 10, -4 }, { -24505, 10, -4 }, { -22209, 10, -4 }, { 23946, 10, -4 }, { 23881, 10, -4 } }, y { { 2584, 10, -3 }, { -3871, 10, -4 }, { -696, 10, -3 }, { 6176, 10, -4 }, { -1101, 10, -4 }, { 10382, 10, -4 }, { -13437, 10, -4 }, { -694, 10, -4 }, { 9526, 10, -4 }, { -14292, 10, -4 }, { -2809, 10, -4 }, { -8762, 10, -4 }, { -22481, 10, -4 }, { 1847, 10, -3 }, { -23967, 10, -4 }, { -5548, 10, -4 }, { -19425, 10, -4 } }, z { { -2885, 10, -4 }, { -1633, 10, -4 }, { -4798, 10, -4 }, { 11194, 10, -4 }, { 1408, 10, -4 }, { -999, 10, -4 }, { 2871, 10, -4 }, { 248, 10, -3 }, { -194, 10, -3 }, { 1934, 10, -4 }, { -473, 10, -4 }, { -7158, 10, -4 }, { 483, 10, -3 }, { -3818, 10, -4 }, { 3115, 10, -4 }, { -17407, 10, -4 }, { -605, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.29" }, value sval "02AFE1C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 285009, 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 { "10219947 1 18343865537063762807", "10353120 184 18260545628137076685", "11206711 2 18187916249651331021", "12032990 46 18410298021029523771", "12423570 1 17981875647043314315", "12524768 44 18341040921445502048", "12932764 1 17240751934943905835", "13380535 21 17901118730334481385", "14648413 74 18119813770399653193", "14911166 2 18334572452075075663", "14993402 34 18334294271158815895", "15219456 202 18202275922949414072", "15848700 24 18341323453174019791", "16945 1 18261103093549188267", "17990270 104 18193556902677417776", "19026448 5 16200147725137046787", "193761 8 17832146400157243747", "20201158 50 18202005399976128678", "20645476 183 17167866386933229499", "20871999 31 18334297530749051469", "21293036 1 18187086152283692287", "21501502 16 17976253866024183303", "22802520 49 18055915398647978350", "23402539 116 18341323405660555694", "23402655 69 18120350109748721413", "23552423 10 17971752430833561095", "23557571 272 18342467998035327276", "23559900 14 18340204073808526958", "2748010 2 17973159818855236851", "369184 2 16559028307210143211", "5084963 1 18343304751483662937", "7364860 26 18197219371636229964", "81228 2 18264778670420991040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23755, 10, -2 }, { 542, 10, -2 }, { 188, 10, -2 }, { 77, 10, -2 }, { 59, 10, -2 }, { 121, 10, -2 }, { -4, 10, -2 }, { -183, 10, -2 }, { 68, 10, -2 }, { -15, 10, -2 }, { 13, 10, -2 }, { -32, 10, -2 }, { 0, 10, 0 }, { 35, 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 { 477909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1413, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.29" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 3, 6, 5, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.18", "10 -0.15", "11 0.18", "12 0.4", "13 0.15", "14 0.15", "15 0.15", "2 -0.18", "3 -0.34", "4 -0.57", "5 0.09", "6 0.18", "7 -0.15", "8 0.42", "9 -0.15" } }, { 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 { 2, 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 { "2", "1 4 acceptor", "6 5 6 7 9 10 11 rings" } } }, count { heavy-atom 12, 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 } } }