PC-Compounds ::= { { id { id cid 69909160 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h }, isotope { { aid 10, value 13 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 11, 11, 11 }, aid2 { 5, 11, 10, 19, 10, 6, 7, 10, 6, 8, 12, 9, 13, 9, 14, 15, 16, 17, 18 }, order { single, single, single, single, double, double, single, single, single, 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, 19 }, conformers { { x { { 24826, 10, -4 }, { -32705, 10, -4 }, { -26234, 10, -4 }, { -9722, 10, -4 }, { 14174, 10, -4 }, { 1193, 10, -4 }, { -7655, 10, -4 }, { 16239, 10, -4 }, { 5324, 10, -4 }, { -23255, 10, -4 }, { 37815, 10, -4 }, { -268, 10, -4 }, { -1586, 10, -3 }, { 26042, 10, -4 }, { 6928, 10, -4 }, { 45086, 10, -4 }, { 39583, 10, -4 }, { 39579, 10, -4 }, { -41793, 10, -4 } }, y { { 11531, 10, -4 }, { -4994, 10, -4 }, { 16796, 10, -4 }, { -519, 10, -4 }, { 306, 10, -3 }, { 8168, 10, -4 }, { -14315, 10, -4 }, { -10736, 10, -4 }, { -19422, 10, -4 }, { 4805, 10, -4 }, { 5627, 10, -4 }, { 18943, 10, -4 }, { -21436, 10, -4 }, { -15379, 10, -4 }, { -30166, 10, -4 }, { 13814, 10, -4 }, { -215, 10, -4 }, { -215, 10, -4 }, { -13, 10, -2 } }, z { { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 5, 10, -4 }, { -9092, 10, -4 }, { 9099, 10, -4 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042ABAA800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 388123, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2543, 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 { "12932764 1 17275091826167687313", "13380535 76 18410291432370512498", "14325111 11 18410573972340525696", "14390081 3 18412825772201755185", "15775835 57 18343305851180062889", "16945 1 18338517555060404807", "193761 8 17690279309675474944", "19973954 147 18267023847616339865", "20871998 184 18055080014518990182", "21028194 46 18412266159527502744", "21040471 1 18410856585578547810", "23235685 24 18410568509268667264", "23402539 116 18270107028233100269", "23402655 69 18197483057718172717", "23463225 33 18333726893226000682", "23552423 10 18265615373189607719", "23559900 14 18272658983113249996", "2748010 2 18337957783456551319", "305870 269 18260824843766018802", "5084963 1 18202285835406794593", "528862 383 18188199910534507378", "528886 8 18410851075188118306", "53812653 166 18343580771994423648", "7364860 26 18198624324390246022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20877, 10, -2 }, { 483, 10, -2 }, { 171, 10, -2 }, { 59, 10, -2 }, { 9, 10, -1 }, { 46, 10, -2 }, { 0, 10, 0 }, { -188, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 436268, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 119, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 6, 3, 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 { "16", "1 -0.36", "10 0.63", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "19 0.5", "2 -0.65", "3 -0.57", "4 0.09", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 10 anion", "6 4 5 6 7 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 1, covalent-unit 1, tautomers 1 } } }