PC-Compounds ::= { { id { id cid 7048505 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 11, 12, 12, 12, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 9, 10, 15, 18, 13, 13, 14, 10, 14, 22, 8, 9, 11, 10, 13, 12, 19, 20, 21, 23, 24, 25, 15, 16, 17, 26, 18, 27, 28 }, order { single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, 21, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { 12687, 10, -4 }, { -30502, 10, -4 }, { 5622, 10, -4 }, { 28206, 10, -4 }, { -14921, 10, -4 }, { -5608, 10, -4 }, { 31041, 10, -4 }, { 18639, 10, -4 }, { 29257, 10, -4 }, { 7851, 10, -4 }, { 4432, 10, -3 }, { 39479, 10, -4 }, { 17418, 10, -4 }, { -16481, 10, -4 }, { -29968, 10, -4 }, { -42002, 10, -4 }, { -51263, 10, -4 }, { -43773, 10, -4 }, { 45524, 10, -4 }, { 4569, 10, -3 }, { 52536, 10, -4 }, { -8121, 10, -4 }, { 45764, 10, -4 }, { 45936, 10, -4 }, { 35116, 10, -4 }, { -44196, 10, -4 }, { -6205, 10, -3 }, { -46239, 10, -4 } }, y { { 19305, 10, -4 }, { -9609, 10, -4 }, { -26348, 10, -4 }, { -28153, 10, -4 }, { 2185, 10, -3 }, { 422, 10, -4 }, { 1327, 10, -4 }, { -5686, 10, -4 }, { 14987, 10, -4 }, { 2879, 10, -4 }, { -529, 10, -3 }, { 25694, 10, -4 }, { -20942, 10, -4 }, { 9657, 10, -4 }, { 3739, 10, -4 }, { 9699, 10, -4 }, { -998, 10, -4 }, { -12532, 10, -4 }, { -11513, 10, -4 }, { -11454, 10, -4 }, { 1946, 10, -4 }, { -9438, 10, -4 }, { 24855, 10, -4 }, { 24922, 10, -4 }, { 35739, 10, -4 }, { 20276, 10, -4 }, { -379, 10, -4 }, { -23047, 10, -4 } }, z { { -12, 10, -4 }, { 202, 10, -4 }, { -251, 10, -4 }, { -26, 10, -4 }, { -268, 10, -4 }, { -257, 10, -4 }, { 1, 10, -2 }, { -46, 10, -4 }, { 131, 10, -4 }, { -118, 10, -4 }, { 201, 10, -4 }, { 27, 10, -3 }, { -108, 10, -4 }, { -328, 10, -4 }, { -71, 10, -4 }, { -66, 10, -4 }, { 246, 10, -4 }, { 4, 10, -2 }, { 9129, 10, -4 }, { -8743, 10, -4 }, { 302, 10, -4 }, { -259, 10, -4 }, { 92, 10, -2 }, { -8543, 10, -4 }, { 265, 10, -4 }, { -255, 10, -4 }, { 346, 10, -4 }, { 637, 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 "006B8D3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 349401, 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 { 40657, 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 { "10090160 65 18262231247929005853", "10411042 1 18050568439723231494", "10616163 171 18412546552494675975", "10967382 1 18410575114743680750", "11471102 20 18410853286890911124", "11806522 49 18336829701880447438", "12107183 9 17766287470730615873", "13140716 1 18266167513095324298", "13167823 11 18343301479040473255", "13836976 161 18334017228688620756", "13862211 1 18337673006510242178", "14178342 30 18124585384813761824", "14251717 144 18410855455880816690", "14790565 3 18121225543267342996", "15196674 1 18410574028391254945", "15375358 24 18259983799365253089", "15375462 189 18060132154811116017", "15442244 35 18124317107939144545", "15536298 74 18341332214881163463", "17492 89 18410856517181428675", "17834074 16 18410856542792255783", "19050596 39 18412263926192098553", "200 152 18272931622418878217", "20281475 54 18342455916091713873", "20645477 70 18335416859376756931", "21267235 1 18411708672656495855", "21673915 165 18267865163000894063", "21709351 56 18409160004703396100", "221490 88 18408892806171778514", "23402539 116 18186513298051283725", "23559900 14 18267015072723711251", "239999 70 18272940418596218854", "2871803 45 18409165493734702069", "33824 294 18409448106856653634", "350125 39 18410011031536474580", "4214541 1 18410575042294102889", "42630746 31 18342174484011850588", "474229 33 18337952423485006856", "5104073 3 18410293622893375257", "58051976 378 18413387613984899630", "602551 16 15266770156676130253", "6333272 397 18338233868629223936", "7364860 26 18412262805189608590", "77779 3 18411139134608370801", "81539 233 18334856151549336036", "8272917 22 18341336608658860335", "9709674 26 18408046191161805459", "9999458 23 18335421283789197126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34582, 10, -2 }, { 962, 10, -2 }, { 276, 10, -2 }, { 6, 10, -1 }, { 775, 10, -2 }, { 9, 10, -1 }, { 0, 10, 0 }, { -51, 10, -2 }, { 12, 10, -2 }, { -263, 10, -2 }, { -1, 10, -2 }, { -2, 10, -2 }, { -3, 10, -2 }, { 4, 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 { 730706, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1956, 10, -1 } } } } }, 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 "2012.02.08" }, value ivec { 1, 7, 11, 8, 10, 3, 5, 2, 6, 9, 12, 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 { "22", "1 -0.08", "10 0.1", "11 0.18", "12 0.18", "13 1.03", "14 0.71", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.01", "2 -0.28", "22 0.37", "26 0.15", "27 0.15", "28 0.15", "3 -0.9", "4 -0.9", "5 -0.57", "6 -0.49", "7 -0.18", "8 -0.23", "9 -0.14" } }, { 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 { 4, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "3 3 4 13 anion", "5 1 7 8 9 10 rings", "5 2 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 4 } } }