PC-Compounds ::= { { id { id cid 1923 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11 }, aid2 { 5, 18, 4, 11, 4, 6, 7, 5, 8, 9, 12, 10, 13, 9, 14, 15, 11, 16, 17 }, order { single, single, single, double, double, single, single, single, double, double, single, double, 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 }, conformers { { x { { -162, 10, -2 }, { 10158, 10, -4 }, { 3233, 10, -4 }, { 388, 10, -4 }, { -12966, 10, -4 }, { -7216, 10, -4 }, { 16673, 10, -4 }, { -23355, 10, -4 }, { -2048, 10, -3 }, { 26762, 10, -4 }, { 23001, 10, -4 }, { -5074, 10, -4 }, { 19354, 10, -4 }, { -33733, 10, -4 }, { -28524, 10, -4 }, { 37205, 10, -4 }, { 30451, 10, -4 }, { -25881, 10, -4 } }, y { { 21948, 10, -4 }, { 13996, 10, -4 }, { -9085, 10, -4 }, { 473, 10, -3 }, { 8667, 10, -4 }, { -18482, 10, -4 }, { -13055, 10, -4 }, { -673, 10, -4 }, { -14265, 10, -4 }, { -353, 10, -3 }, { 9748, 10, -4 }, { -29147, 10, -4 }, { -23595, 10, -4 }, { 2553, 10, -4 }, { -21556, 10, -4 }, { -6422, 10, -4 }, { 17637, 10, -4 }, { 22878, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000078300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 31335, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20329, 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 { "11206711 2 18410012134720220613", "12423570 1 9331558453442428471", "12524768 44 18341055232202945671", "12897270 3 18338797921998746310", "16945 1 18410574006716133798", "18185500 45 17979073009105211191", "193761 8 15456213329818616738", "19973954 147 18410577283860420806", "21040471 1 18338798888508741120", "23552423 10 18188772871924625262", "23559900 14 17983021051563206622", "241688 4 18194680595113605771", "2748010 2 18194684761094693678", "369184 2 18412542141035378458", "5084963 1 18202001018866542818", "528886 8 18339639061305407051", "66348 1 18410009901337232718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 345, 10, -2 }, { 202, 10, -2 }, { 6, 10, -1 }, { 79, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { -58, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 }, { 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 { 476801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1154, 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 { "17", "1 -0.53", "10 -0.15", "11 0.16", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.45", "2 -0.62", "4 0.31", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "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 { "4", "1 1 donor", "1 2 acceptor", "6 2 3 4 7 10 11 rings", "6 3 4 5 6 8 9 rings" } } }, count { heavy-atom 11, 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 3 } } }