PC-Compounds ::= { { id { id cid 69718987 }, 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 }, element { o, n, n, n, c, c, c, c, c, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17 }, aid2 { 11, 6, 23, 24, 9, 13, 11, 17, 28, 6, 7, 18, 19, 11, 20, 8, 10, 9, 12, 14, 13, 21, 15, 22, 25, 16, 26, 16, 27, 29, 30, 31, 32 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 11, below 20, 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 }, conformers { { x { { 33721, 10, -4 }, { 29271, 10, -4 }, { -20302, 10, -4 }, { 24075, 10, -4 }, { 9838, 10, -4 }, { 19102, 10, -4 }, { -899, 10, -4 }, { -12332, 10, -4 }, { -2191, 10, -3 }, { 787, 10, -4 }, { 26541, 10, -4 }, { -14335, 10, -4 }, { -9126, 10, -4 }, { -33267, 10, -4 }, { -25785, 10, -4 }, { -3526, 10, -3 }, { 29881, 10, -4 }, { 5342, 10, -4 }, { 15857, 10, -4 }, { 13404, 10, -4 }, { 95, 10, -2 }, { -727, 10, -3 }, { 3479, 10, -3 }, { 24731, 10, -4 }, { -8352, 10, -4 }, { -4084, 10, -3 }, { -27316, 10, -4 }, { 17678, 10, -4 }, { -44226, 10, -4 }, { 23683, 10, -4 }, { 30018, 10, -4 }, { 40042, 10, -4 } }, y { { 7339, 10, -4 }, { -209, 10, -2 }, { 20218, 10, -4 }, { 353, 10, -4 }, { -6756, 10, -4 }, { -11981, 10, -4 }, { 2387, 10, -4 }, { -2398, 10, -4 }, { 6996, 10, -4 }, { 16006, 10, -4 }, { -435, 10, -4 }, { -16129, 10, -4 }, { 24426, 10, -4 }, { 2236, 10, -4 }, { -2061, 10, -3 }, { -11413, 10, -4 }, { 10663, 10, -4 }, { -15098, 10, -4 }, { -1495, 10, -4 }, { -17596, 10, -4 }, { 20077, 10, -4 }, { -23683, 10, -4 }, { -24947, 10, -4 }, { -28725, 10, -4 }, { 35169, 10, -4 }, { 9237, 10, -4 }, { -31227, 10, -4 }, { -6195, 10, -4 }, { -14822, 10, -4 }, { 1963, 10, -3 }, { 7168, 10, -4 }, { 1293, 10, -3 } }, z { { 3486, 10, -4 }, { 9444, 10, -4 }, { 1073, 10, -4 }, { -16411, 10, -4 }, { 15013, 10, -4 }, { 3858, 10, -4 }, { 10002, 10, -4 }, { 3462, 10, -4 }, { -896, 10, -4 }, { 12046, 10, -4 }, { -2783, 10, -4 }, { 124, 10, -3 }, { 7426, 10, -4 }, { -7393, 10, -4 }, { -5284, 10, -4 }, { -9605, 10, -4 }, { -24678, 10, -4 }, { 20559, 10, -4 }, { 2257, 10, -3 }, { -3608, 10, -4 }, { 17055, 10, -4 }, { 4534, 10, -4 }, { 1887, 10, -4 }, { 14143, 10, -4 }, { 8734, 10, -4 }, { -10874, 10, -4 }, { -6965, 10, -4 }, { -20804, 10, -4 }, { -14698, 10, -4 }, { -23877, 10, -4 }, { -35026, 10, -4 }, { -21345, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0427D3CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 408814, 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 { 35552, 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 { "10465860 71 18202009875247304341", "11578080 2 17175691487098212176", "11640471 11 17968108503254509972", "12202030 40 16486981648238052822", "13571099 52 13695859355056698035", "14115302 16 18336536115011605003", "14250199 8 17676211238628374302", "14790565 3 18199188378673034889", "15342816 4 18130496548076464639", "16945 1 18334864964595387113", "18186145 218 15864068754243201299", "18981168 100 16010756821309020422", "192875 21 17749386014116938972", "19765921 60 17531526606439662608", "20645476 183 17897155828545806619", "20645477 70 17555157414156782471", "20711985 344 17845110500994203889", "22802520 49 17702679743246766862", "23419403 2 17108402565104731552", "23557571 272 17989205936805693816", "23559900 14 17771044022657818538", "23598291 2 17971471793528863490", "27216 239 14131052761853548884", "2748010 2 17472121252006798211", "474 4 17167864192315217372", "5262128 65 17985016849117659500", "576247 118 17703241714132117837", "6992083 37 17685490945079011634", "7364860 26 17555720359519609841", "7832392 63 16953078830482495565", "81228 2 17988368061552930577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32904, 10, -2 }, { 572, 10, -2 }, { 229, 10, -2 }, { 161, 10, -2 }, { 84, 10, -2 }, { 38, 10, -2 }, { -82, 10, -2 }, { -137, 10, -2 }, { -265, 10, -2 }, { -75, 10, -2 }, { 48, 10, -2 }, { 152, 10, -2 }, { 27, 10, -2 }, { -114, 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 { 70273, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1822, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 16, 31, 51, 27, 9, 39, 5, 50, 47, 35, 33, 46, 28, 48, 24, 19, 32, 11, 43, 2, 38, 18, 15, 41, 7, 42, 44, 40, 21, 23, 34, 6, 22, 12, 10, 8, 25, 20, 29, 37, 49, 17, 13, 36, 4, 14, 45, 26, 3, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.57", "10 -0.15", "11 0.57", "12 -0.15", "13 0.16", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.3", "2 -0.99", "21 0.15", "22 0.15", "23 0.36", "24 0.36", "25 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.62", "4 -0.73", "5 0.14", "6 0.33", "7 -0.14", "9 0.31" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 acceptor", "1 4 donor", "6 3 7 8 9 10 13 rings", "6 8 9 12 14 15 16 rings" } } }, count { heavy-atom 17, 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 2 } } }