PC-Compounds ::= { { id { id cid 841465 }, 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 }, element { s, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 7, 9, 8, 4, 8, 14, 16, 6, 7, 10, 8, 9, 11, 17, 12, 18, 13, 19, 13, 20, 21, 15, 22, 16, 23, 24 }, order { single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 1468, 10, -3 }, { -9099, 10, -4 }, { -23375, 10, -4 }, { -25841, 10, -4 }, { 14735, 10, -4 }, { 1192, 10, -4 }, { 23284, 10, -4 }, { -10286, 10, -4 }, { -191, 10, -4 }, { 20314, 10, -4 }, { 37091, 10, -4 }, { 34007, 10, -4 }, { 42287, 10, -4 }, { -3478, 10, -3 }, { -45056, 10, -4 }, { -38962, 10, -4 }, { -8886, 10, -4 }, { 14078, 10, -4 }, { 43649, 10, -4 }, { 38166, 10, -4 }, { 52921, 10, -4 }, { -3462, 10, -3 }, { -5544, 10, -3 }, { -43526, 10, -4 } }, y { { -24012, 10, -4 }, { 18508, 10, -4 }, { 2924, 10, -4 }, { -946, 10, -3 }, { 1671, 10, -4 }, { -2257, 10, -4 }, { -9396, 10, -4 }, { 6795, 10, -4 }, { -15814, 10, -4 }, { 14461, 10, -4 }, { -8013, 10, -4 }, { 15868, 10, -4 }, { 4735, 10, -4 }, { 1065, 10, -3 }, { 2792, 10, -4 }, { -9454, 10, -4 }, { -21636, 10, -4 }, { 23361, 10, -4 }, { -16672, 10, -4 }, { 25733, 10, -4 }, { 5926, 10, -4 }, { 20877, 10, -4 }, { 5591, 10, -4 }, { -18407, 10, -4 } }, z { { -3594, 10, -4 }, { -7598, 10, -4 }, { -686, 10, -4 }, { 4209, 10, -4 }, { -599, 10, -4 }, { -3275, 10, -4 }, { -482, 10, -4 }, { -4103, 10, -4 }, { -508, 10, -3 }, { 1799, 10, -4 }, { 1947, 10, -4 }, { 4206, 10, -4 }, { 428, 10, -3 }, { -1119, 10, -4 }, { 3485, 10, -4 }, { 661, 10, -3 }, { -7733, 10, -4 }, { 1874, 10, -4 }, { 202, 10, -3 }, { 6047, 10, -4 }, { 6168, 10, -4 }, { -4636, 10, -4 }, { 4463, 10, -4 }, { 1058, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000CD6F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3346, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25431, 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 { "10493431 412 18197211671324279840", "10608611 8 18337669702968027293", "10967382 1 18411980252250044190", "10980938 120 18343019986614867886", "1100329 8 14159178599983337234", "11132069 177 18409445916375827387", "11471102 20 18342735196055169660", "11615757 297 17918277553846272505", "12251169 10 18411700997644779471", "13140716 1 18267858557509829082", "13214271 11 18408881850137078215", "13583140 156 16952221362090015516", "14026960 21 18337673117461726772", "14252887 29 18262249849754079411", "14943859 89 15626224636616326670", "15196674 1 18410292527354681195", "15219456 202 18337107874021876909", "15309172 13 18272368680712519638", "15375358 24 18333730200340281971", "15536298 74 18343305846621377542", "15775835 57 18202281437376140166", "16945 1 18340190926349131630", "17844478 74 18334293149935143740", "18175812 5 18407478864383027783", "18186145 218 17989491835561626908", "19784866 170 18335425668233381253", "200 152 18130777976425291173", "20261772 1 18341615983222944519", "20279233 1 18333735697935357119", "204376 136 18271243923377643486", "20528008 55 18409445882343149543", "20645477 70 18200869565793931151", "21041028 32 17915179005889144896", "21637258 2 15791997941161035418", "22854114 111 18341891896369532908", "22854114 59 18342175574437665217", "23402539 116 18040709277447981367", "23463225 33 18334858337513694260", "23557571 272 17458905938353399405", "23559900 14 18188771622126247318", "2748010 2 17980751650334511110", "33824 294 18410292493090297619", "44154327 71 18262806292974738516", "49207404 50 18337958990389860418", "4990 188 17775015587183870220", "5104073 3 18409730634037003667", "5283173 99 17969202475023606893", "633830 44 18060143141168881940", "69090 78 18341326777289192367", "7364860 26 18271528576820440742", "81228 2 17606131588947830605", "8272917 22 17987806194068469479", "8809292 202 18186809071127324691", "9709674 26 18409736131980776651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31729, 10, -2 }, { 811, 10, -2 }, { 2, 10, 0 }, { 75, 10, -2 }, { 393, 10, -2 }, { 5, 10, -1 }, { 0, 10, 0 }, { -129, 10, -2 }, { 195, 10, -2 }, { -96, 10, -2 }, { -2, 10, -1 }, { 1, 10, -1 }, { 0, 10, 0 }, { 56, 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 { 694745, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1735, 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 "2010.05.05" }, value ivec { 1, 10, 5, 15, 6, 12, 13, 14, 11, 8, 9, 7, 16, 17, 2, 3, 4 } } } } }, 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 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.3", "15 -0.15", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 0.56", "4 -0.71", "6 -0.09", "7 0.04", "8 0.67", "9 -0.11" } }, { 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 { 2, 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 { "5", "1 2 acceptor", "1 4 acceptor", "5 1 5 6 7 9 rings", "5 3 4 14 15 16 rings", "6 5 7 10 11 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }