PC-Compound ::= { id { id cid 66336 }, 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 }, element { 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, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 13, 13, 13 }, aid2 { 9, 13, 12, 25, 12, 5, 6, 14, 15, 7, 8, 12, 16, 17, 9, 18, 10, 19, 11, 11, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 25 }, conformers { { x { { -3154, 10, -3 }, { 44995, 10, -4 }, { 41296, 10, -4 }, { 13898, 10, -4 }, { -455, 10, -4 }, { 22634, 10, -4 }, { -9392, 10, -4 }, { -4942, 10, -4 }, { -22818, 10, -4 }, { -18365, 10, -4 }, { -27302, 10, -4 }, { 37109, 10, -4 }, { -45118, 10, -4 }, { 14695, 10, -4 }, { 17865, 10, -4 }, { 22083, 10, -4 }, { 19132, 10, -4 }, { -5956, 10, -4 }, { 1927, 10, -4 }, { -21846, 10, -4 }, { -37583, 10, -4 }, { -49697, 10, -4 }, { -46056, 10, -4 }, { -50634, 10, -4 }, { 54339, 10, -4 } }, y { { 14802, 10, -4 }, { 6935, 10, -4 }, { 1697, 10, -4 }, { -2195, 10, -4 }, { -4337, 10, -4 }, { 1523, 10, -4 }, { 6365, 10, -4 }, { -17042, 10, -4 }, { 4362, 10, -4 }, { -19045, 10, -4 }, { -8344, 10, -4 }, { 3231, 10, -4 }, { 12048, 10, -4 }, { 5613, 10, -4 }, { -1125, 10, -3 }, { -6331, 10, -4 }, { 10931, 10, -4 }, { 16298, 10, -4 }, { -25457, 10, -4 }, { -28941, 10, -4 }, { -10603, 10, -4 }, { 503, 10, -3 }, { 8702, 10, -4 }, { 2147, 10, -3 }, { 8128, 10, -4 } }, z { { 1081, 10, -4 }, { -11541, 10, -4 }, { 10249, 10, -4 }, { 6952, 10, -4 }, { 3522, 10, -4 }, { -5088, 10, -4 }, { 3918, 10, -4 }, { -9, 10, -3 }, { 701, 10, -4 }, { -3306, 10, -4 }, { -2911, 10, -4 }, { -1154, 10, -4 }, { -2333, 10, -4 }, { 1464, 10, -3 }, { 11746, 10, -4 }, { -1271, 10, -3 }, { -9484, 10, -4 }, { 6704, 10, -4 }, { -458, 10, -4 }, { -6123, 10, -4 }, { -5529, 10, -4 }, { 472, 10, -3 }, { -1272, 10, -3 }, { -1501, 10, -4 }, { -8802, 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 "0001032000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 347644, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10014705 185 18411417349441315640", "10726558 24 18343024354623105271", "12138202 97 18131632283474174423", "12186901 62 18342184392100690327", "12251169 10 13045953412140341128", "12500047 106 18343300388161133982", "13024252 1 11747205888345435899", "13214271 11 17458351844564376561", "13380535 76 18341330007326184031", "14897335 6 18411415073003062771", "14911166 2 18131347501514998785", "14943859 89 18411699872431913387", "15669948 3 18339917216367570638", "15775835 57 18260548904901802280", "1741750 31 18342458110461241163", "18186145 218 17703796924644175394", "187816 3 17703790301883882041", "200 152 14333413328654378294", "20279233 1 17275103946845081958", "20645476 183 18334575763183897199", "20645477 56 18413108368069978145", "20645477 70 16056605322632281884", "20711983 171 18335702758470573446", "20871999 31 18271241724528526527", "21524375 3 18335699395426719571", "22079108 93 16733274537719441273", "23402539 116 18272359876076977268", "23557571 272 18129676299295494399", "23559900 14 18131914858674272690", "2748010 2 17693357246738936515", "293599 30 18272091544333474393", "366044 4 18412542090017977891", "4175511 318 18411415107483964925", "449060 50 14057010446759849094", "573450 72 18335967745173550906", "6333449 129 18273494598010149987", "633830 44 17603872200053254226", "77492 1 17895182333854143098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24993, 10, -2 }, { 816, 10, -2 }, { 154, 10, -2 }, { 84, 10, -2 }, { 504, 10, -2 }, { 54, 10, -2 }, { 2, 10, -2 }, { -38, 10, -1 }, { 119, 10, -2 }, { -161, 10, -2 }, { 12, 10, -2 }, { 65, 10, -2 }, { -5, 10, -2 }, { -29, 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 { 510668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1447, 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, 26, 20, 15, 5, 10, 21, 17, 25, 3, 8, 9, 16, 12, 2, 24, 28, 14, 4, 11, 23, 6, 27, 18, 7, 22, 19, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.66", "13 0.28", "18 0.15", "19 0.15", "2 -0.65", "20 0.15", "21 0.15", "25 0.5", "3 -0.57", "4 0.14", "5 -0.14", "6 0.06", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "5", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 13, 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 1 } }