PC-Compounds ::= { { id { id cid 23305077 }, 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, 30, 31, 32, 33 }, element { o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18 }, aid2 { 14, 15, 11, 27, 13, 28, 15, 29, 16, 30, 17, 10, 12, 17, 26, 10, 17, 18, 12, 13, 19, 15, 20, 14, 21, 16, 22, 23, 24, 25, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 4, bottom 12, below 23, 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, 29, 30, 31, 32, 33 }, conformers { { x { { -23785, 10, -4 }, { -5535, 10, -4 }, { -24234, 10, -4 }, { -5179, 10, -4 }, { -50422, 10, -4 }, { 20418, 10, -4 }, { 4932, 10, -3 }, { 12218, 10, -4 }, { 35515, 10, -4 }, { 37459, 10, -4 }, { -7405, 10, -4 }, { -1656, 10, -4 }, { -22384, 10, -4 }, { -29706, 10, -4 }, { -10061, 10, -4 }, { -44439, 10, -4 }, { 22571, 10, -4 }, { 47304, 10, -4 }, { -1987, 10, -4 }, { -2144, 10, -4 }, { -26774, 10, -4 }, { -2901, 10, -3 }, { -9333, 10, -4 }, { -45671, 10, -4 }, { -49646, 10, -4 }, { 14165, 10, -4 }, { -9084, 10, -4 }, { -19666, 10, -4 }, { -7721, 10, -4 }, { -59795, 10, -4 }, { 53543, 10, -4 }, { 44532, 10, -4 }, { 52905, 10, -4 } }, y { { -9176, 10, -4 }, { 5559, 10, -4 }, { 19836, 10, -4 }, { -21023, 10, -4 }, { -12016, 10, -4 }, { 15213, 10, -4 }, { -12941, 10, -4 }, { -2255, 10, -4 }, { 142, 10, -3 }, { -10453, 10, -4 }, { 1063, 10, -3 }, { 634, 10, -4 }, { 12709, 10, -4 }, { -788, 10, -4 }, { -12212, 10, -4 }, { 815, 10, -4 }, { 548, 10, -3 }, { 8568, 10, -4 }, { 20135, 10, -4 }, { 5215, 10, -4 }, { 18689, 10, -4 }, { -6069, 10, -4 }, { -1758, 10, -3 }, { 5262, 10, -4 }, { 6966, 10, -4 }, { -9628, 10, -4 }, { 12163, 10, -4 }, { 28375, 10, -4 }, { -30042, 10, -4 }, { -10751, 10, -4 }, { 1725, 10, -4 }, { 17033, 10, -4 }, { 12328, 10, -4 } }, z { { 5617, 10, -4 }, { -20735, 10, -4 }, { 7109, 10, -4 }, { 13136, 10, -4 }, { -416, 10, -4 }, { 12303, 10, -4 }, { -9818, 10, -4 }, { -194, 10, -4 }, { 1395, 10, -4 }, { -7413, 10, -4 }, { -7517, 10, -4 }, { 2624, 10, -4 }, { -51, 10, -2 }, { -4358, 10, -4 }, { 3015, 10, -4 }, { -777, 10, -4 }, { 5007, 10, -4 }, { 6121, 10, -4 }, { -6785, 10, -4 }, { 12594, 10, -4 }, { -13174, 10, -4 }, { -13958, 10, -4 }, { -6533, 10, -4 }, { 915, 10, -3 }, { -8181, 10, -4 }, { -6872, 10, -4 }, { -26928, 10, -4 }, { 6236, 10, -4 }, { 10542, 10, -4 }, { 1843, 10, -4 }, { 11951, 10, -4 }, { 12458, 10, -4 }, { -2492, 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 "01639B7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 390865, 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 { 60958, 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 18186799192528229988", "12119455 92 17060337427202621149", "12236239 1 15936403442765581968", "12592029 89 17131839737413406926", "13533116 47 12247414362654136428", "13544592 145 18409169905035626894", "13862211 1 18041272262183563275", "14993402 34 17312823788162376495", "15219456 202 18343301461907914294", "15309172 13 17749105556503853000", "16945 1 17968644004493792397", "17834074 16 18410575093675247050", "18186145 218 18337105653793076424", "200 152 17346597478100457867", "20279233 1 18412828006196588018", "20510252 161 18409725145222305665", "20645477 56 18335135440551398688", "20645477 70 17918279719253841718", "23402539 116 18339352050564069463", "23419403 2 16461870207171931607", "23532345 42 17894907460089042509", "23557571 272 17825960487915672314", "23559900 14 18410572933116877544", "3286 77 18272932721693142148", "3323516 105 18342175518861955998", "43471831 8 17895185554890042643", "45790113 50 18201439202832311157", "5104073 3 18131067087363309218", "69090 78 18273208733513806263", "9709674 26 18339924926113337946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3144, 10, -1 }, { 914, 10, -2 }, { 166, 10, -2 }, { 114, 10, -2 }, { 448, 10, -2 }, { 16, 10, -2 }, { 28, 10, -2 }, { 145, 10, -2 }, { 54, 10, -2 }, { -3, 10, -1 }, { -36, 10, -2 }, { 35, 10, -2 }, { -7, 10, -2 }, { 96, 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 { 625998, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 20, 41, 39, 34, 33, 7, 28, 8, 11, 31, 27, 23, 36, 37, 38, 4, 6, 9, 40, 32, 35, 25, 17, 24, 15, 5, 13, 16, 30, 26, 22, 18, 29, 12, 19, 10, 14, 3, 21, 2 } } } } }, 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 -0.02", "11 0.28", "12 0.3", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.69", "18 0.3", "2 -0.68", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 62, 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 { "12", "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 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 3, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }