PC-Compounds ::= { { id { id cid 54688618 }, 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 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 13, 13, 15, 16, 16, 16 }, aid2 { 7, 14, 10, 15, 11, 21, 14, 15, 7, 8, 11, 9, 12, 18, 10, 17, 12, 13, 19, 14, 20, 16, 22, 23, 24 }, order { single, single, single, single, single, single, double, double, double, single, single, single, double, single, double, single, 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, 20, 21, 22, 23, 24 }, conformers { { x { { -15601, 10, -4 }, { 29475, 10, -4 }, { -28659, 10, -4 }, { -37208, 10, -4 }, { 32928, 10, -4 }, { -10578, 10, -4 }, { -6404, 10, -4 }, { -823, 10, -4 }, { 6914, 10, -4 }, { 16441, 10, -4 }, { -2483, 10, -3 }, { 12577, 10, -4 }, { -33412, 10, -4 }, { -29148, 10, -4 }, { 37085, 10, -4 }, { 51243, 10, -4 }, { 9788, 10, -4 }, { -3476, 10, -4 }, { 19952, 10, -4 }, { -43987, 10, -4 }, { -38263, 10, -4 }, { 55637, 10, -4 }, { 57093, 10, -4 }, { 51463, 10, -4 } }, y { { -1555, 10, -3 }, { -1312, 10, -4 }, { 23888, 10, -4 }, { -22656, 10, -4 }, { -2649, 10, -4 }, { 8384, 10, -4 }, { -4862, 10, -4 }, { 18384, 10, -4 }, { -829, 10, -3 }, { 179, 10, -3 }, { 10773, 10, -4 }, { 151, 10, -2 }, { 539, 10, -4 }, { -13427, 10, -4 }, { -3382, 10, -4 }, { -673, 10, -3 }, { -18702, 10, -4 }, { 28875, 10, -4 }, { 23052, 10, -4 }, { 2203, 10, -4 }, { 24059, 10, -4 }, { 1509, 10, -4 }, { -8194, 10, -4 }, { -15974, 10, -4 } }, z { { 1535, 10, -4 }, { 7914, 10, -4 }, { -3582, 10, -4 }, { -946, 10, -4 }, { -15199, 10, -4 }, { 633, 10, -4 }, { 2215, 10, -4 }, { 1692, 10, -4 }, { 4627, 10, -4 }, { 5557, 10, -4 }, { -1886, 10, -4 }, { 4114, 10, -4 }, { -235, 10, -3 }, { -55, 10, -3 }, { -3712, 10, -4 }, { -64, 10, -4 }, { 5798, 10, -4 }, { 617, 10, -4 }, { 4864, 10, -4 }, { -4142, 10, -4 }, { -5127, 10, -4 }, { 5613, 10, -4 }, { -9188, 10, -4 }, { 5758, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03427B6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 512473, 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 { 25398, 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 { "10062212 137 18187077304788342682", "10465860 71 18338250318332816988", "10751810 167 18260269650560340202", "11206711 2 18334287682652525717", "11543360 7 15502651667374697427", "12032990 46 18341613758329314234", "12236239 1 17603586301033096050", "13288520 33 18412827971683920686", "13296908 3 18272083924581125008", "13760787 19 18040993986461200170", "14911166 2 18339071606058029213", "15219456 202 18059284461590447584", "15536298 74 18341329015204563088", "16752209 62 18335971026291233411", "16945 1 18337663140368736353", "17804303 29 18413107286033540761", "17870717 6 18199483090474324374", "19141452 34 17917714660234419407", "1986462 14 18411138030353311454", "200 152 16486966272081014104", "20279233 1 17917711275662507246", "20645476 183 17894353254594363202", "20871999 31 18408889537949274364", "21267235 1 18409454699568454843", "22094290 60 18407761447398081523", "22926399 65 18335981956888004100", "23175994 123 17203892954927035416", "23402539 116 18336261263491474542", "23403322 49 18342460309732747702", "23557571 272 18342745126483833588", "23559900 14 18270959026166592250", "2748010 2 18267289001622620633", "3312278 4 18340204098586424144", "5104073 3 18413105091120637088", "559249 180 18189610541372757042", "573450 72 18188196612263167002", "7364860 26 18055071231574756832", "77492 1 17531245032947722744", "8809292 202 18334858363526325227", "9709674 26 18194115441710040746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29993, 10, -2 }, { 769, 10, -2 }, { 198, 10, -2 }, { 81, 10, -2 }, { 623, 10, -2 }, { 29, 10, -2 }, { -13, 10, -2 }, { -27, 10, -1 }, { -128, 10, -2 }, { -221, 10, -2 }, { -1, 10, -2 }, { 52, 10, -2 }, { -1, 10, -2 }, { 28, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 649103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1, 10, 8, 7, 9, 2, 3, 6, 4, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.23", "10 0.08", "11 0.05", "12 -0.15", "13 -0.14", "14 0.71", "15 0.66", "16 0.06", "17 0.15", "18 0.15", "19 0.15", "2 -0.23", "20 0.15", "21 0.45", "3 -0.53", "4 -0.57", "5 -0.57", "6 0.03", "7 0.08", "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 { "5", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "6 1 6 7 11 13 14 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 16, 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 3 } } }