PC-Compounds ::= { { id { id cid 273707 }, 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, c, c, 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, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 5, 13, 6, 14, 13, 14, 6, 7, 17, 8, 18, 8, 9, 10, 11, 19, 12, 20, 12, 21, 22, 15, 16, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 17, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 8, below 18, 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, 27, 28 }, conformers { { x { { 64, 10, -2 }, { 6252, 10, -4 }, { 2747, 10, -3 }, { 27, 10, -1 }, { 541, 10, -4 }, { 442, 10, -4 }, { -14431, 10, -4 }, { -14519, 10, -4 }, { -26034, 10, -4 }, { -26214, 10, -4 }, { -38094, 10, -4 }, { -38183, 10, -4 }, { 19981, 10, -4 }, { 19823, 10, -4 }, { 24642, 10, -4 }, { 24924, 10, -4 }, { 4521, 10, -4 }, { 4318, 10, -4 }, { -25869, 10, -4 }, { -26187, 10, -4 }, { -47515, 10, -4 }, { -47673, 10, -4 }, { 21504, 10, -4 }, { 20621, 10, -4 }, { 35565, 10, -4 }, { 22098, 10, -4 }, { 2092, 10, -3 }, { 35838, 10, -4 } }, y { { -18074, 10, -4 }, { 18306, 10, -4 }, { -10033, 10, -4 }, { 13728, 10, -4 }, { -6077, 10, -4 }, { 6263, 10, -4 }, { -5384, 10, -4 }, { 5446, 10, -4 }, { -11191, 10, -4 }, { 11155, 10, -4 }, { -5619, 10, -4 }, { 5483, 10, -4 }, { -18603, 10, -4 }, { 18951, 10, -4 }, { -31572, 10, -4 }, { 27222, 10, -4 }, { -3904, 10, -4 }, { 4101, 10, -4 }, { -19731, 10, -4 }, { 19695, 10, -4 }, { -988, 10, -3 }, { 9666, 10, -4 }, { -32242, 10, -4 }, { -39932, 10, -4 }, { -32008, 10, -4 }, { 22588, 10, -4 }, { 37367, 10, -4 }, { 27742, 10, -4 } }, z { { -661, 10, -4 }, { 385, 10, -4 }, { 4341, 10, -4 }, { -8684, 10, -4 }, { 4705, 10, -4 }, { -4923, 10, -4 }, { 4193, 10, -4 }, { -4262, 10, -4 }, { 8744, 10, -4 }, { -8701, 10, -4 }, { 4417, 10, -4 }, { -425, 10, -3 }, { -15, 10, -3 }, { -261, 10, -4 }, { -604, 10, -3 }, { 11148, 10, -4 }, { 14721, 10, -4 }, { -14979, 10, -4 }, { 15407, 10, -4 }, { -15365, 10, -4 }, { 776, 10, -3 }, { -7498, 10, -4 }, { -16488, 10, -4 }, { -262, 10, -4 }, { -5654, 10, -4 }, { 20635, 10, -4 }, { 10464, 10, -4 }, { 10649, 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 "00042D2B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 330318, 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 { 20552, 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 { "1 1 18340206409431790604", "10608611 8 18333445439671612861", "10980938 120 18410294756447943585", "11680986 33 18333736823232554507", "12839892 36 18050833709207819834", "13380535 21 18334585671857623561", "13380535 76 18189329246436032363", "14648413 74 18335979796524553625", "15219456 202 18333449859187432225", "15490181 7 18124593347408483708", "15502708 68 18339081621831728896", "16945 1 18342175565852979243", "18186145 218 18058179503453789449", "19049666 15 18335698313063780109", "20600515 1 17611445464267263680", "20645477 70 18409160005310102783", "20711985 344 17332246394774221026", "20871998 184 17684657918981358227", "21029758 11 18122900932630470542", "21061003 4 18194694674227645291", "21501502 16 18335140895180703613", "21639500 275 18341885320658668741", "22182313 1 17968093136531385727", "23402539 116 17761762979960746206", "23419403 2 17681796715143390372", "23559900 14 18186519895157980279", "2748010 2 18186519904196164815", "3071541 158 18189336779576502622", "3071541 250 18268156361572267494", "458136 41 18193581048978385145", "4663303 62 18411979156727331089", "495365 180 18270943735297333841", "5902787 121 18115301168357618514", "6049 1 18114754750233952891", "633830 44 17916320509133196489", "7364860 26 18412825784975698890", "81228 2 17475519369891133186", "84936 31 17988348317688548990", "9709674 26 18334577945296393323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3058, 10, -1 }, { 585, 10, -2 }, { 299, 10, -2 }, { 93, 10, -2 }, { 329, 10, -2 }, { 52, 10, -2 }, { 4, 10, -2 }, { 7, 10, -2 }, { 3, 10, -2 }, { -407, 10, -2 }, { 7, 10, -2 }, { 4, 10, -2 }, { -18, 10, -2 }, { 107, 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 { 648686, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1713, 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, 25, 24, 15, 23, 16, 2, 31, 18, 27, 30, 17, 20, 9, 21, 13, 19, 8, 22, 10, 7, 14, 5, 29, 26, 6, 28, 11, 12, 4, 3 } } } } }, 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 -0.41", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.66", "14 0.66", "15 0.06", "16 0.06", "19 0.15", "2 -0.41", "20 0.15", "21 0.15", "22 0.15", "3 -0.57", "4 -0.57", "5 0.37", "6 0.37", "7 -0.11", "8 -0.11", "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 { 44, 10, -1 } }, { 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 { "4", "1 3 acceptor", "1 4 acceptor", "4 5 6 7 8 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }