PC-Compounds ::= { { id { id cid 1237 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 5, 20, 10, 13, 12, 23, 7, 21, 22, 6, 7, 14, 8, 9, 15, 16, 10, 17, 11, 18, 12, 12, 19, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 14, parity any, 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 }, conformers { { x { { 26186, 10, -4 }, { -22136, 10, -4 }, { -33701, 10, -4 }, { 42441, 10, -4 }, { 22445, 10, -4 }, { 7604, 10, -4 }, { 27893, 10, -4 }, { -473, 10, -4 }, { 1801, 10, -4 }, { -14354, 10, -4 }, { -12081, 10, -4 }, { -20158, 10, -4 }, { -25466, 10, -4 }, { 27167, 10, -4 }, { 23769, 10, -4 }, { 25064, 10, -4 }, { 3898, 10, -4 }, { 7953, 10, -4 }, { -16471, 10, -4 }, { 35864, 10, -4 }, { 45116, 10, -4 }, { 45659, 10, -4 }, { -35896, 10, -4 }, { -31067, 10, -4 }, { -16414, 10, -4 }, { -31748, 10, -4 } }, y { { -1375, 10, -4 }, { 15235, 10, -4 }, { -897, 10, -3 }, { 7955, 10, -4 }, { -4193, 10, -4 }, { -5421, 10, -4 }, { 6906, 10, -4 }, { 5574, 10, -4 }, { -17568, 10, -4 }, { 4425, 10, -4 }, { -18717, 10, -4 }, { -7721, 10, -4 }, { 23872, 10, -4 }, { -13733, 10, -4 }, { 16685, 10, -4 }, { 4877, 10, -4 }, { 15065, 10, -4 }, { -26228, 10, -4 }, { -28238, 10, -4 }, { -2093, 10, -4 }, { 10899, 10, -4 }, { 15315, 10, -4 }, { -18059, 10, -4 }, { 1844, 10, -3 }, { 28242, 10, -4 }, { 31949, 10, -4 } }, z { { 15003, 10, -4 }, { 5649, 10, -4 }, { -1634, 10, -4 }, { -688, 10, -3 }, { 1451, 10, -4 }, { 649, 10, -4 }, { -7758, 10, -4 }, { 355, 10, -3 }, { -3006, 10, -4 }, { 2795, 10, -4 }, { -3759, 10, -4 }, { -86, 10, -3 }, { -5201, 10, -4 }, { -122, 10, -3 }, { -5043, 10, -4 }, { -1815, 10, -3 }, { 6544, 10, -4 }, { -5299, 10, -4 }, { -662, 10, -3 }, { 15562, 10, -4 }, { 2501, 10, -4 }, { -13155, 10, -4 }, { -4313, 10, -4 }, { -12877, 10, -4 }, { -9537, 10, -4 }, { -1348, 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 "000004D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 385276, 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 { 35524, 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 { "11206711 2 18343574157887173597", "12138202 97 18059858341860915622", "12186901 62 18342751714462454148", "12932764 1 17632853140053810846", "13024252 1 17895757416947886943", "13380535 21 18128548067622212875", "13380535 76 18195798571159214807", "13538477 17 18188764088848666146", "14325111 11 18411704253346014926", "14614273 12 18410294679528909597", "15669948 3 18340199795171897502", "15775835 57 18261399918565240332", "16945 1 18341886441676989267", "20510252 161 18272375282077221345", "20645477 56 18271533078167446504", "20653085 51 18264220131409194218", "21040471 1 18270678662584247387", "21501502 16 18267864991144160295", "21524375 3 18195237828634230937", "2334 1 18342174406438967951", "23402539 116 18270396208434179943", "23552423 10 18265335014614620482", "23559900 14 17989213599881866246", "2748010 2 18198910206103486303", "369184 2 16660356000117139619", "5084963 1 18060426827942875954", "53812653 8 18409167735560138767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24494, 10, -2 }, { 543, 10, -2 }, { 202, 10, -2 }, { 89, 10, -2 }, { 345, 10, -2 }, { 35, 10, -2 }, { 15, 10, -2 }, { 206, 10, -2 }, { -69, 10, -2 }, { -171, 10, -2 }, { -39, 10, -2 }, { 48, 10, -2 }, { 9, 10, -2 }, { -31, 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 { 502019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1425, 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, 5, 13, 11, 19, 7, 4, 17, 10, 8, 12, 18, 15, 16, 3, 6, 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 { "20", "1 -0.68", "10 0.08", "11 -0.15", "12 0.08", "13 0.28", "17 0.15", "18 0.15", "19 0.15", "2 -0.36", "20 0.4", "21 0.36", "22 0.36", "23 0.45", "3 -0.53", "4 -0.99", "5 0.42", "6 -0.14", "7 0.27", "8 -0.15", "9 -0.15" } }, { 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }