PC-Compounds ::= { { id { id cid 6724 }, 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, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 7, 8, 4, 5, 6, 7, 9, 8, 10, 11, 12, 8, 13, 15, 14, 16, 13, 17, 14, 18, 19, 20 }, order { double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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 { { -28308, 10, -4 }, { -2831, 10, -3 }, { 3262, 10, -4 }, { -4263, 10, -4 }, { -4264, 10, -4 }, { 17193, 10, -4 }, { -18417, 10, -4 }, { -18417, 10, -4 }, { 1664, 10, -4 }, { 1659, 10, -4 }, { 23424, 10, -4 }, { 23421, 10, -4 }, { 1568, 10, -3 }, { 15676, 10, -4 }, { -419, 10, -3 }, { -4196, 10, -4 }, { 34271, 10, -4 }, { 34268, 10, -4 }, { 20713, 10, -4 }, { 20708, 10, -4 } }, y { { -14554, 10, -4 }, { 1455, 10, -3 }, { 0, 10, 0 }, { -1158, 10, -3 }, { 11579, 10, -4 }, { 1, 10, -4 }, { -7657, 10, -4 }, { 7655, 10, -4 }, { -24027, 10, -4 }, { 24027, 10, -4 }, { -12661, 10, -4 }, { 12664, 10, -4 }, { -24479, 10, -4 }, { 24482, 10, -4 }, { -33148, 10, -4 }, { 33147, 10, -4 }, { -13428, 10, -4 }, { 13433, 10, -4 }, { -34117, 10, -4 }, { 34121, 10, -4 } }, z { { -6, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { 4, 10, -4 }, { -1, 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 "00001A4400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 483091, 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 { 2559, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18266740168994202821", "12382932 28 18267575828075555530", "12423570 1 12535087341659376426", "12524768 44 18054226531645015231", "13140716 1 18410855417220693816", "13380535 76 17907293608899898326", "16945 1 18122343471639959182", "17990270 104 18409728447856698002", "193761 8 18410575089142662533", "20588541 1 18123190099851442726", "21501502 16 18410293614297820677", "22802520 49 16257570462442142550", "2334 1 18410856594036457700", "23419403 2 13928016506481527995", "23552423 10 18408888433878863623", "23559900 14 18270416009447218292", "241688 4 18266459793692741554", "2748010 2 18410573989509722084", "2897 32 18266178511852441396", "528886 8 18339356353678207794", "66348 1 18267304222907180516", "7364860 26 18413670214232433664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 339, 10, -2 }, { 311, 10, -2 }, { 6, 10, -1 }, { 138, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -96, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 638327, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1442, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "4 0.09", "5 0.09", "7 0.48", "8 0.48", "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 { 0, 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 1 acceptor", "1 2 acceptor", "5 3 4 5 7 8 rings", "6 3 4 6 9 11 13 rings", "6 3 5 6 10 12 14 rings" } } }, count { heavy-atom 14, 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 } } }