PC-Compounds ::= { { id { id cid 9307 }, 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 { o, o, o, o, n, c, 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, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 15, 15, 15 }, aid2 { 11, 15, 13, 24, 14, 25, 14, 7, 22, 23, 7, 8, 16, 17, 14, 18, 9, 10, 11, 19, 12, 20, 13, 13, 21, 26, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 14, below 18, parity clockwise, 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 { { 25364, 10, -4 }, { 386, 10, -2 }, { -18444, 10, -4 }, { -35684, 10, -4 }, { -38599, 10, -4 }, { -15918, 10, -4 }, { -25339, 10, -4 }, { -1316, 10, -4 }, { 5323, 10, -4 }, { 5132, 10, -4 }, { 18799, 10, -4 }, { 18608, 10, -4 }, { 25442, 10, -4 }, { -27175, 10, -4 }, { 25208, 10, -4 }, { -17895, 10, -4 }, { -17792, 10, -4 }, { -21784, 10, -4 }, { 187, 10, -4 }, { -112, 10, -4 }, { 23659, 10, -4 }, { -3795, 10, -3 }, { -42013, 10, -4 }, { 41499, 10, -4 }, { -19768, 10, -4 }, { 29929, 10, -4 }, { 14943, 10, -4 }, { 30873, 10, -4 } }, y { { -15448, 10, -4 }, { 5504, 10, -4 }, { -15535, 10, -4 }, { -15213, 10, -4 }, { 11683, 10, -4 }, { 10576, 10, -4 }, { 585, 10, -3 }, { 9185, 10, -4 }, { -2593, 10, -4 }, { 19716, 10, -4 }, { -3878, 10, -4 }, { 18432, 10, -4 }, { 6635, 10, -4 }, { -9229, 10, -4 }, { -25686, 10, -4 }, { 5115, 10, -4 }, { 21145, 10, -4 }, { 8924, 10, -4 }, { -1079, 10, -3 }, { 28929, 10, -4 }, { 26698, 10, -4 }, { 21849, 10, -4 }, { 9521, 10, -4 }, { 13737, 10, -4 }, { -25255, 10, -4 }, { -22178, 10, -4 }, { -28909, 10, -4 }, { -34231, 10, -4 } }, z { { 7137, 10, -4 }, { -5456, 10, -4 }, { -11183, 10, -4 }, { 3556, 10, -4 }, { -1055, 10, -4 }, { 8212, 10, -4 }, { -2971, 10, -4 }, { 4568, 10, -4 }, { 7569, 10, -4 }, { -1703, 10, -4 }, { 4202, 10, -4 }, { -5067, 10, -4 }, { -2116, 10, -4 }, { -2903, 10, -4 }, { -2791, 10, -4 }, { 17539, 10, -4 }, { 10578, 10, -4 }, { -12874, 10, -4 }, { 12521, 10, -4 }, { -4067, 10, -4 }, { -9993, 10, -4 }, { -149, 10, -3 }, { 831, 10, -3 }, { -9747, 10, -4 }, { -11176, 10, -4 }, { -12022, 10, -4 }, { -4811, 10, -4 }, { 1008, 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 "0000245B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 409877, 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 { 40653, 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 { "10616163 171 18339927137932103991", "10922523 26 18261949665815470173", "116883 192 18051129194567926540", "12932764 1 17988639765600296705", "14576447 43 18339076102667118599", "15375462 189 18271813487807515339", "15442244 35 18266741281501801257", "15757776 16 18334009519132516864", "15775835 57 18333734615260856765", "16945 1 18265607873875885729", "18186145 218 17386001741462250067", "18619055 16 18340199704966859297", "19422 9 18409450280437153075", "20645476 183 18412546530887633231", "20645477 70 18335698304547419175", "23402539 116 18186796972779256624", "23402655 69 18260548900718066205", "23463225 33 18341048515032220279", "23552423 10 18338514269663656941", "23559900 14 18060416924555555976", "23598291 2 18337957770729924433", "2871803 45 18193550301735099359", "3312278 4 18413110575846744169", "34934 24 18409443661586991032", "58051976 100 18409451405829633853", "7364860 26 18341889714626646416", "90525 40 18272934925317222855" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28023, 10, -2 }, { 608, 10, -2 }, { 234, 10, -2 }, { 86, 10, -2 }, { 231, 10, -2 }, { 82, 10, -2 }, { 1, 10, -2 }, { 132, 10, -2 }, { -68, 10, -2 }, { -89, 10, -2 }, { -29, 10, -2 }, { 2, 10, -2 }, { 7, 10, -2 }, { -45, 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 { 578301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 161, 10, 0 } } } } }, 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, 18, 13, 28, 5, 4, 31, 25, 19, 14, 27, 15, 22, 23, 29, 10, 2, 21, 24, 6, 12, 33, 11, 34, 32, 3, 20, 8, 17, 16, 30, 9, 7, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.36", "10 -0.15", "11 0.08", "12 -0.15", "13 0.08", "14 0.66", "15 0.28", "19 0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.36", "23 0.36", "24 0.45", "25 0.5", "3 -0.65", "4 -0.57", "5 -0.99", "6 0.14", "7 0.33", "8 -0.14", "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 { 4, 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 { "8", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 14 anion", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }