PC-Compounds ::= { { id { id cid 4947 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 13, 14, 14, 14 }, aid2 { 7, 11, 12, 25, 13, 26, 15, 27, 11, 7, 14, 16, 17, 18, 19, 9, 10, 11, 13, 20, 12, 21, 15, 15, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, 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, 20, 21, 22, 23, 24, 25, 26, 27 }, conformers { { x { { -21076, 10, -4 }, { 19519, 10, -4 }, { 35755, 10, -4 }, { 40728, 10, -4 }, { -15147, 10, -4 }, { -43307, 10, -4 }, { -34933, 10, -4 }, { 1656, 10, -4 }, { 12312, 10, -4 }, { 4121, 10, -4 }, { -12026, 10, -4 }, { 17244, 10, -4 }, { 25434, 10, -4 }, { -5818, 10, -3 }, { 279, 10, -2 }, { -40668, 10, -4 }, { -4083, 10, -3 }, { -37091, 10, -4 }, { -37113, 10, -4 }, { 10464, 10, -4 }, { -3909, 10, -4 }, { -60921, 10, -4 }, { -63954, 10, -4 }, { -61091, 10, -4 }, { 29137, 10, -4 }, { 32163, 10, -4 }, { 46745, 10, -4 } }, y { { -513, 10, -4 }, { -27078, 10, -4 }, { 17977, 10, -4 }, { -9266, 10, -4 }, { 2173, 10, -3 }, { -9616, 10, -4 }, { 3082, 10, -4 }, { 4814, 10, -4 }, { 13814, 10, -4 }, { -8915, 10, -4 }, { 9748, 10, -4 }, { -13644, 10, -4 }, { 9085, 10, -4 }, { -6573, 10, -4 }, { -4644, 10, -4 }, { -15771, 10, -4 }, { -1564, 10, -3 }, { 9027, 10, -4 }, { 9067, 10, -4 }, { 24531, 10, -4 }, { -1624, 10, -3 }, { -893, 10, -4 }, { -15871, 10, -4 }, { -747, 10, -4 }, { -2855, 10, -3 }, { 27015, 10, -4 }, { -162, 10, -3 } }, z { { 42, 10, -4 }, { -6, 10, -4 }, { -56, 10, -4 }, { -28, 10, -4 }, { 4, 10, -4 }, { 43, 10, -4 }, { 25, 10, -4 }, { 34, 10, -4 }, { 11, 10, -4 }, { 36, 10, -4 }, { 29, 10, -4 }, { 13, 10, -4 }, { -11, 10, -4 }, { -125, 10, -4 }, { -1, 10, -3 }, { -8641, 10, -4 }, { 8864, 10, -4 }, { -8928, 10, -4 }, { 8946, 10, -4 }, { 1, 10, -4 }, { 46, 10, -4 }, { -9071, 10, -4 }, { -104, 10, -4 }, { 8673, 10, -4 }, { -27, 10, -4 }, { -53, 10, -4 }, { -41, 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 "0000135300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 315174, 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 { 30455, 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 { "11471102 20 18410009970241397245", "11806522 49 18336265660899837886", "12032990 46 18412266099244934356", "13862211 1 18336828577216688098", "14178342 30 18052527781990356690", "14251717 144 18411136948211567299", "14252887 29 17775574112857025558", "15196674 1 18410573976841396705", "15375358 24 18114463452693533723", "15375462 189 18059849580438861103", "15477762 27 18410013200083307518", "16945 1 18338797802246025120", "17834072 33 18272650186487042487", "200 152 18343580733561231321", "20279233 1 17895198826633950899", "20281475 54 18341051813899322161", "20645477 70 18411698773157993823", "21267235 1 18411990143333159383", "21501502 16 18266183841917626121", "21501925 9 18337382756266018826", "221490 88 18337395941552165538", "22485316 2 18412261762055894175", "22959321 4 18409729534456790155", "23402539 116 18114456782261130725", "23402655 69 18412260645169270525", "23557571 272 17313097523935178341", "23559900 14 18194673778879271875", "25610 137 18411138047865730325", "2748010 2 17691398621434704174", "2871803 45 18334574629364986135", "33824 294 18408603677663540755", "42630746 31 18341893026146424300", "5104073 3 18411136909667742793", "581208 293 18410572907114737888", "602551 16 15194712562822825119", "8809292 202 18187370955923737835", "9709674 26 18336834100011718443" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27935, 10, -2 }, { 895, 10, -2 }, { 204, 10, -2 }, { 58, 10, -2 }, { 1184, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { 213, 10, -2 }, { -3, 10, -2 }, { -143, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { 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 { 579019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1602, 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, 12, 21, 18, 5, 13, 20, 19, 11, 6, 7, 9, 2, 8, 3, 17, 4, 10, 16, 22, 15, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.43", "10 -0.15", "11 0.63", "12 0.08", "13 0.08", "15 0.08", "2 -0.53", "20 0.15", "21 0.15", "25 0.45", "26 0.45", "27 0.45", "3 -0.53", "4 -0.53", "5 -0.57", "7 0.28", "8 0.09", "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 { 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 { "6", "1 14 hydrophobe", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 8 9 10 12 13 15 rings" } } }, count { heavy-atom 15, 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 14 } } }