PC-Compounds ::= { { id { id cid 91528 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11 }, aid2 { 5, 19, 7, 20, 10, 21, 12, 22, 6, 7, 13, 8, 9, 14, 15, 10, 16, 11, 17, 12, 12, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 13, parity any, type tetrahedral } }, 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, 21, 22 }, conformers { { x { { 24181, 10, -4 }, { 26379, 10, -4 }, { -21544, 10, -4 }, { -34676, 10, -4 }, { 21222, 10, -4 }, { 645, 10, -3 }, { 2865, 10, -3 }, { -778, 10, -4 }, { -142, 10, -4 }, { -14596, 10, -4 }, { -1396, 10, -3 }, { -21187, 10, -4 }, { 25152, 10, -4 }, { 25498, 10, -4 }, { 3942, 10, -3 }, { 4213, 10, -4 }, { 5342, 10, -4 }, { -18968, 10, -4 }, { 33833, 10, -4 }, { 31317, 10, -4 }, { -30952, 10, -4 }, { -37483, 10, -4 } }, y { { 4287, 10, -4 }, { -2174, 10, -4 }, { 20112, 10, -4 }, { -4377, 10, -4 }, { -2427, 10, -4 }, { -2906, 10, -4 }, { 4714, 10, -4 }, { 8932, 10, -4 }, { -15194, 10, -4 }, { 8482, 10, -4 }, { -15644, 10, -4 }, { -3805, 10, -4 }, { -12634, 10, -4 }, { 15144, 10, -4 }, { 4808, 10, -4 }, { 18581, 10, -4 }, { -24507, 10, -4 }, { -25285, 10, -4 }, { 4114, 10, -4 }, { 2564, 10, -4 }, { 17927, 10, -4 }, { -13689, 10, -4 } }, z { { 17306, 10, -4 }, { -18618, 10, -4 }, { -1764, 10, -4 }, { -2488, 10, -4 }, { 4995, 10, -4 }, { 3009, 10, -4 }, { -6404, 10, -4 }, { 153, 10, -3 }, { 2642, 10, -4 }, { -318, 10, -4 }, { 796, 10, -4 }, { -686, 10, -4 }, { 586, 10, -3 }, { -7506, 10, -4 }, { -4382, 10, -4 }, { 1895, 10, -4 }, { 3779, 10, -4 }, { 529, 10, -4 }, { 1848, 10, -3 }, { -25526, 10, -4 }, { -2944, 10, -4 }, { -2471, 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 "0001658800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 269949, 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 { 35527, 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 18409722950757436837", "12423570 1 17264971079089850426", "12524768 44 18054226802122277905", "12716758 59 18342179929613734918", "12897270 3 18409454712468947110", "12932764 1 18060415811330721091", "13380535 21 18125170342258423313", "13538477 17 17822849896047573890", "15310529 11 14836124381390153139", "15775835 57 17241052101570712532", "16945 1 18409444817054233635", "19786989 88 16773217613402541816", "20201158 50 17704080603050060510", "20645464 45 17988911297553618034", "20645476 183 17531532086797352582", "21040471 1 18337666404206063330", "22802520 49 17631741439298221376", "23552423 10 18043810888017900179", "23559900 14 18128819647785928182", "2748010 2 18194116318268523303", "3248919 1 17676485029692347018", "369184 2 18130492106890122995", "5084963 1 18273221893156067816", "53812653 8 18260553324612950005", "8030462 33 18259703397782395050" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22348, 10, -2 }, { 452, 10, -2 }, { 15, 10, -1 }, { 109, 10, -2 }, { 27, 10, -2 }, { 12, 10, -2 }, { -8, 10, -2 }, { 47, 10, -2 }, { -75, 10, -2 }, { -98, 10, -2 }, { 2, 10, -2 }, { 122, 10, -2 }, { 3, 10, -2 }, { 1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 463615, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 128, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 7, 3, 9, 6, 2, 8, 5, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.08", "11 -0.15", "12 0.08", "16 0.15", "17 0.15", "18 0.15", "19 0.4", "2 -0.68", "20 0.4", "21 0.45", "22 0.45", "3 -0.53", "4 -0.53", "5 0.42", "6 -0.14", "7 0.28", "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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }