PC-Compounds ::= { { id { id cid 27525 }, 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 { cl, cl, cl, o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 17, 17, 12, 13, 10, 15, 13, 15, 11, 24, 14, 27, 16, 28, 11, 13, 18, 12, 19, 14, 20, 21, 16, 22, 17, 23, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 13, bottom 11, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 12, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 6, bottom 10, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 8, top 12, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 17, bottom 6, below 23, 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 }, conformers { { x { { -13168, 10, -4 }, { -38736, 10, -4 }, { -35738, 10, -4 }, { 5967, 10, -4 }, { -14333, 10, -4 }, { -17003, 10, -4 }, { 1874, 10, -3 }, { 33215, 10, -4 }, { 42636, 10, -4 }, { -4237, 10, -4 }, { 9404, 10, -4 }, { 12237, 10, -4 }, { -3817, 10, -4 }, { 26912, 10, -4 }, { -23293, 10, -4 }, { 28729, 10, -4 }, { -27515, 10, -4 }, { -6979, 10, -4 }, { 974, 10, -3 }, { 7553, 10, -4 }, { -852, 10, -4 }, { 32084, 10, -4 }, { -31915, 10, -4 }, { 16115, 10, -4 }, { 2393, 10, -3 }, { 24729, 10, -4 }, { 28727, 10, -4 }, { 46186, 10, -4 } }, y { { 18646, 10, -4 }, { 15455, 10, -4 }, { 6872, 10, -4 }, { 675, 10, -4 }, { -11414, 10, -4 }, { -4649, 10, -4 }, { -24417, 10, -4 }, { 223, 10, -4 }, { 20215, 10, -4 }, { -17774, 10, -4 }, { -15518, 10, -4 }, { -1091, 10, -4 }, { -9701, 10, -4 }, { 2638, 10, -4 }, { -5651, 10, -4 }, { 17373, 10, -4 }, { 8118, 10, -4 }, { -2824, 10, -3 }, { -16746, 10, -4 }, { 5405, 10, -4 }, { -15584, 10, -4 }, { -344, 10, -3 }, { -12352, 10, -4 }, { -33456, 10, -4 }, { 2001, 10, -3 }, { 23835, 10, -4 }, { 5654, 10, -4 }, { 1474, 10, -3 } }, z { { 4635, 10, -4 }, { -8905, 10, -4 }, { 18748, 10, -4 }, { -11044, 10, -4 }, { 7711, 10, -4 }, { -14612, 10, -4 }, { -52, 10, -4 }, { 1336, 10, -3 }, { -3784, 10, -4 }, { -106, 10, -4 }, { 5916, 10, -4 }, { 1802, 10, -4 }, { -12864, 10, -4 }, { 777, 10, -4 }, { -1812, 10, -4 }, { -2691, 10, -4 }, { 2922, 10, -4 }, { -1758, 10, -4 }, { 16787, 10, -4 }, { 9201, 10, -4 }, { -21601, 10, -4 }, { -6732, 10, -4 }, { -2862, 10, -4 }, { 2389, 10, -4 }, { -12164, 10, -4 }, { 5189, 10, -4 }, { 20064, 10, -4 }, { -10994, 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 "00006B8500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 449476, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5657, 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 { "10498660 4 18341891909096770469", "11132069 177 18342729706844625656", "11769659 78 10881399858914343362", "12173636 292 18122060077277039244", "12382932 28 18260268555380492697", "12491281 212 17775571939708899793", "12808571 1 18342458166285253262", "12892183 10 17167866374079761921", "13764800 53 18336837497024381458", "14123255 52 18408884066087566884", "14178342 30 16081095844539667697", "14250199 8 18125721188856828509", "14251764 38 18046897178845851061", "14787075 74 18336265755948255483", "15309172 13 17822848801115509346", "15534591 1 18130514131466527438", "15775835 57 18202848738105227633", "16945 1 17982174422549486055", "1813 80 17411346416670557222", "18186145 218 18200883867876640911", "19107657 9 18059863852283065049", "201361 129 18411422786975167154", "20361792 2 8502652610461441763", "20510252 161 18122629623999793554", "20715346 28 17750244620976042055", "21524375 3 18201715145890878143", "21713013 43 13326846739016657613", "22094290 62 18412825751043280442", "22892500 29 17972031436378111279", "23557571 272 16484976284852162015", "2748010 2 17688570690207374294", "305870 269 18409166610552968438", "4175511 71 17763753091664353102", "44154327 71 18342749472474318425", "474 4 18409441458141764825", "7364860 26 18199186187764336294" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32025, 10, -2 }, { 639, 10, -2 }, { 224, 10, -2 }, { 132, 10, -2 }, { 86, 10, -2 }, { 3, 10, -2 }, { -15, 10, -2 }, { -433, 10, -2 }, { -86, 10, -2 }, { 117, 10, -2 }, { 9, 10, -2 }, { -91, 10, -2 }, { -3, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 638972, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1914, 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, 14, 4, 3, 9, 13, 2, 6, 5, 7, 10, 8, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 -0.29", "10 0.28", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.56", "16 0.28", "17 0.87", "2 -0.29", "24 0.4", "27 0.4", "28 0.4", "3 -0.29", "4 -0.56", "5 -0.56", "6 -0.56", "7 -0.68", "8 -0.68", "9 -0.68" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "5 4 10 11 12 13 rings", "5 5 6 10 13 15 rings" } } }, count { heavy-atom 17, atom-chiral 6, atom-chiral-def 4, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }