PC-Compounds ::= { { id { id cid 7126248 }, 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, 29 }, element { o, o, o, o, o, n, n, n, n, 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, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 26, 15, 7, 13, 15, 16, 15, 17, 17, 28, 29, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 17, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 14, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 6, below 21, parity counterclockwise, type tetrahedral } }, 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, 29 }, conformers { { x { { -12589, 10, -4 }, { -36113, 10, -4 }, { -10067, 10, -4 }, { -29804, 10, -4 }, { 18883, 10, -4 }, { 8536, 10, -4 }, { 9456, 10, -4 }, { 323, 10, -2 }, { 45293, 10, -4 }, { -26574, 10, -4 }, { -12298, 10, -4 }, { -26245, 10, -4 }, { -4719, 10, -4 }, { -30569, 10, -4 }, { 19911, 10, -4 }, { 21149, 10, -4 }, { 33451, 10, -4 }, { -28797, 10, -4 }, { -9618, 10, -4 }, { -32364, 10, -4 }, { -4307, 10, -4 }, { -4088, 10, -3 }, { -23973, 10, -4 }, { -44873, 10, -4 }, { -549, 10, -4 }, { -3262, 10, -3 }, { 22557, 10, -4 }, { 45752, 10, -4 }, { 5407, 10, -3 } }, y { { -406, 10, -3 }, { 11926, 10, -4 }, { 5152, 10, -4 }, { -25782, 10, -4 }, { 22125, 10, -4 }, { 26, 10, -2 }, { -10104, 10, -4 }, { 5642, 10, -4 }, { -12231, 10, -4 }, { 11299, 10, -4 }, { 12964, 10, -4 }, { -2122, 10, -4 }, { 7043, 10, -4 }, { -14234, 10, -4 }, { 10672, 10, -4 }, { -14532, 10, -4 }, { -6359, 10, -4 }, { 19261, 10, -4 }, { 23323, 10, -4 }, { -1611, 10, -4 }, { 14308, 10, -4 }, { -132, 10, -2 }, { -1587, 10, -3 }, { 10581, 10, -4 }, { 5535, 10, -4 }, { -33343, 10, -4 }, { -24688, 10, -4 }, { -21691, 10, -4 }, { -7233, 10, -4 } }, z { { -11055, 10, -4 }, { 10896, 10, -4 }, { 17045, 10, -4 }, { -6846, 10, -4 }, { -9513, 10, -4 }, { -3273, 10, -4 }, { 1653, 10, -4 }, { -1796, 10, -4 }, { 6423, 10, -4 }, { 527, 10, -4 }, { 5343, 10, -4 }, { -6786, 10, -4 }, { -6424, 10, -4 }, { 1355, 10, -4 }, { -5072, 10, -4 }, { 4635, 10, -4 }, { 2888, 10, -4 }, { -6695, 10, -4 }, { 7606, 10, -4 }, { -1587, 10, -3 }, { -14634, 10, -4 }, { 4863, 10, -4 }, { 9926, 10, -4 }, { 6895, 10, -4 }, { 19001, 10, -4 }, { -1418, 10, -4 }, { 8651, 10, -4 }, { 1006, 10, -3 }, { 5488, 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 "006CBCE800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 503521, 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 { 66041, 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 { "11132069 177 18337101272810260138", "11578080 2 18054474063353520785", "11769659 78 18337103565943020623", "12251169 10 18338520737857940029", "12500047 106 18269827619357477649", "12932764 1 17967816024386912069", "13538477 17 18272093790042064369", "13764800 53 16630257917616174977", "14115302 16 18272653424391477169", "14787075 74 17408519997202545412", "14965852 173 18410571786149372631", "15099037 8 18337387244406791567", "15375462 189 17895755093470657570", "15775835 57 18342465837097233648", "16945 1 18338239245743642869", "17844478 74 14764357045347054642", "19050596 39 18412262826611697736", "19422 9 18411420647786002759", "19433438 48 18336257960065804418", "200 152 18410564115638592447", "21501502 16 18335989760695647517", "21634736 98 18264488575708603046", "221490 88 18114748264596348898", "22445834 79 18335985285466364571", "2255824 54 18187372064462805708", "23402539 116 16153700982282800886", "23559900 14 18341882026529665512", "23598291 2 18335426767808475317", "5104073 3 18410571799361309960", "69090 78 18262236621555461801", "6992083 37 18337115557571079221", "77492 1 18343303669178531548", "81228 2 16342602551480720169" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 669, 10, -2 }, { 2, 10, 0 }, { 104, 10, -2 }, { 286, 10, -2 }, { 46, 10, -2 }, { -19, 10, -2 }, { 199, 10, -2 }, { -87, 10, -2 }, { -57, 10, -2 }, { 26, 10, -2 }, { -42, 10, -2 }, { -16, 10, -2 }, { -119, 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 { 632609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1673, 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, 6, 7, 10, 5, 8, 11, 3, 4, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.39", "17 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.06", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }