PC-Compounds ::= { { id { id cid 9557441 }, 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, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12 }, aid2 { 13, 21, 13, 4, 22, 7, 6, 7, 8, 9, 13, 12, 10, 14, 11, 15, 11, 16, 17, 18, 19, 20 }, order { single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 7, rtop 12, rbottom 5, parity opposite, type planar } }, 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 { { -10455, 10, -4 }, { 9172, 10, -4 }, { 35096, 10, -4 }, { 21487, 10, -4 }, { -633, 10, -4 }, { -8327, 10, -4 }, { 13852, 10, -4 }, { -6791, 10, -4 }, { -22179, 10, -4 }, { -20643, 10, -4 }, { -28337, 10, -4 }, { 1995, 10, -3 }, { -2193, 10, -4 }, { -908, 10, -4 }, { -28444, 10, -4 }, { -25437, 10, -4 }, { -39118, 10, -4 }, { 25895, 10, -4 }, { 26289, 10, -4 }, { 12074, 10, -4 }, { -6248, 10, -4 }, { 39116, 10, -4 } }, y { { -2787, 10, -3 }, { -20871, 10, -4 }, { 572, 10, -3 }, { 6185, 10, -4 }, { 6469, 10, -4 }, { -5085, 10, -4 }, { 5794, 10, -4 }, { 18986, 10, -4 }, { -4122, 10, -4 }, { 19947, 10, -4 }, { 8394, 10, -4 }, { 4755, 10, -4 }, { -18302, 10, -4 }, { 28065, 10, -4 }, { -12919, 10, -4 }, { 29692, 10, -4 }, { 9149, 10, -4 }, { -4393, 10, -4 }, { 13464, 10, -4 }, { 4438, 10, -4 }, { -36732, 10, -4 }, { 6091, 10, -4 } }, z { { 4356, 10, -4 }, { -4728, 10, -4 }, { -5426, 10, -4 }, { -851, 10, -3 }, { 768, 10, -4 }, { -601, 10, -4 }, { 2191, 10, -4 }, { 8, 10, -2 }, { -1938, 10, -4 }, { -538, 10, -4 }, { -1907, 10, -4 }, { 16199, 10, -4 }, { -667, 10, -4 }, { 1862, 10, -4 }, { -3157, 10, -4 }, { -521, 10, -4 }, { -298, 10, -3 }, { 16944, 10, -4 }, { 18088, 10, -4 }, { 23782, 10, -4 }, { 428, 10, -3 }, { -14268, 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 "0091D5C100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 462294, 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 { 30505, 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 { "12423570 1 8903607297930746169", "12524768 44 17115786077337068347", "12716758 59 18412545448471439256", "13380535 21 18197788704411920769", "13380535 76 18411699846572646654", "13538477 17 18041830839474700536", "15775835 57 18200878366108093025", "16945 1 18410847802486459097", "193761 8 17834394523526545805", "20511035 2 17478029576454588061", "20645476 183 17967530202866237982", "20871998 184 18126852826486752182", "20871998 22 17473829901223451107", "21040471 1 18411130333803507049", "21501502 16 18124875655904463197", "22802520 49 18200328722142469182", "23235685 24 18409165493645297613", "2334 1 17618217751361458401", "23419403 2 16546720279776010999", "23526113 38 17703520938925721764", "23552423 10 17977101263024302333", "23559900 14 18272655645807441020", "241688 4 16320057890191791475", "2748010 2 18338518513286316495", "5084963 1 18060142058758021137", "528886 8 18410013217126059093", "53812653 8 18334857225017035161", "57177213 63 18265053526942587221", "7364860 26 17768800975327546727", "81228 2 18123740126459286691" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24494, 10, -2 }, { 377, 10, -2 }, { 244, 10, -2 }, { 9, 10, -1 }, { 117, 10, -2 }, { 159, 10, -2 }, { -24, 10, -2 }, { -164, 10, -2 }, { 41, 10, -2 }, { -71, 10, -2 }, { -9, 10, -2 }, { 61, 10, -2 }, { -12, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 513838, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 139, 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, 5, 2, 3, 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 { "19", "1 -0.65", "10 -0.15", "11 -0.15", "12 0.06", "13 0.63", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "21 0.5", "22 0.4", "3 -0.34", "4 -0.51", "5 0.09", "6 0.09", "7 0.3", "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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 anion", "1 4 acceptor", "3 1 2 13 anion", "6 5 6 8 9 10 11 rings" } } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }