PC-Compounds ::= { { id { id cid 67567464 }, 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, 34 }, element { o, o, o, n, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 11, 13, 33, 16, 34, 8, 12, 15, 14, 15, 12, 18, 29, 17, 18, 9, 19, 10, 20, 21, 11, 22, 23, 13, 24, 14, 25, 26, 16, 27, 17, 28, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 4, bottom 9, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 14, bottom 17, below 28, 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, 34 }, conformers { { x { { -25461, 10, -4 }, { -50554, 10, -4 }, { 37094, 10, -4 }, { -2531, 10, -4 }, { 8059, 10, -4 }, { 15633, 10, -4 }, { 39863, 10, -4 }, { -1409, 10, -3 }, { -18822, 10, -4 }, { -31145, 10, -4 }, { -36826, 10, -4 }, { 10806, 10, -4 }, { -45913, 10, -4 }, { 17196, 10, -4 }, { -3688, 10, -4 }, { 31843, 10, -4 }, { 39479, 10, -4 }, { 29057, 10, -4 }, { -10628, 10, -4 }, { -11312, 10, -4 }, { -21717, 10, -4 }, { -38146, 10, -4 }, { -28202, 10, -4 }, { -42099, 10, -4 }, { -4049, 10, -3 }, { -54534, 10, -4 }, { -13242, 10, -4 }, { 33835, 10, -4 }, { 9192, 10, -4 }, { 49922, 10, -4 }, { 35631, 10, -4 }, { 30284, 10, -4 }, { -56337, 10, -4 }, { 3258, 10, -3 } }, y { { 1165, 10, -4 }, { -11375, 10, -4 }, { -16196, 10, -4 }, { -384, 10, -4 }, { -18689, 10, -4 }, { 13886, 10, -4 }, { 11918, 10, -4 }, { 8747, 10, -4 }, { 17113, 10, -4 }, { 9755, 10, -4 }, { 4648, 10, -4 }, { 2254, 10, -4 }, { -7381, 10, -4 }, { -9133, 10, -4 }, { -13112, 10, -4 }, { -11368, 10, -4 }, { 1273, 10, -4 }, { 16878, 10, -4 }, { 14947, 10, -4 }, { 18403, 10, -4 }, { 27086, 10, -4 }, { 16118, 10, -4 }, { 1451, 10, -4 }, { 12656, 10, -4 }, { -15845, 10, -4 }, { -4985, 10, -4 }, { -178, 10, -2 }, { -19064, 10, -4 }, { 20859, 10, -4 }, { -1532, 10, -4 }, { 5342, 10, -4 }, { 25433, 10, -4 }, { -19078, 10, -4 }, { -24568, 10, -4 } }, z { { 8203, 10, -4 }, { 11337, 10, -4 }, { 8629, 10, -4 }, { 168, 10, -4 }, { -6797, 10, -4 }, { 5959, 10, -4 }, { 2322, 10, -4 }, { 3614, 10, -4 }, { -8253, 10, -4 }, { -12966, 10, -4 }, { 136, 10, -4 }, { 1239, 10, -4 }, { -1463, 10, -4 }, { -3046, 10, -4 }, { -4749, 10, -4 }, { -3716, 10, -4 }, { -7801, 10, -4 }, { 7183, 10, -4 }, { 11936, 10, -4 }, { -16102, 10, -4 }, { -4718, 10, -4 }, { -1845, 10, -3 }, { -19493, 10, -4 }, { 5473, 10, -4 }, { -5803, 10, -4 }, { -7763, 10, -4 }, { -6661, 10, -4 }, { -11275, 10, -4 }, { 9602, 10, -4 }, { -9646, 10, -4 }, { -17238, 10, -4 }, { 14039, 10, -4 }, { 10008, 10, -4 }, { 10665, 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 "0406FF6800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 331998, 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 { 55864, 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 { "10366900 7 18187093853170629690", "10608611 8 18337384937898830805", "11471102 20 18272367560074162980", "11615757 297 18060422399884217937", "12236239 1 16702306758579468049", "12403259 226 18336823079098977396", "12403259 415 18411135835651747788", "12670546 56 14562525184857107948", "13583140 156 17532627144617414989", "14289901 80 17458350714571259292", "15196674 1 18412544288592918453", "15219456 202 18409726249155176269", "16945 1 18130223744854683790", "18175812 5 18334854983397450397", "18186145 218 18060697290881915572", "200 152 18060128826601884437", "20261772 1 18271809072639533967", "20645477 70 18342452599839021270", "21079973 296 18187368765917379235", "21267235 1 18343311344744044830", "21639500 275 18201706350035297820", "221490 88 18339928095461663870", "22854114 111 18412540998895779172", "22854114 59 18412825802282298609", "23402539 116 17603302644439852583", "23402655 69 18131066004752390845", "23532345 42 17967814985363535405", "23557571 272 17967534537190106909", "23559900 14 17894629210490489154", "2748010 2 18200313354928792998", "3268164 11 17095514098562563967", "3286 77 18336542725092757292", "474 4 16484978479754855792", "4990 188 17632306665716120252", "5104073 3 18410292471768202393", "5283173 99 17968925393856507741", "6333272 397 18341893004508109506", "633830 44 17918279722715378524", "69090 78 18271522082486763886", "7495541 125 18408044017765474162", "81228 2 17549798415203269246" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3329, 10, -1 }, { 896, 10, -2 }, { 183, 10, -2 }, { 99, 10, -2 }, { 424, 10, -2 }, { 2, 10, -2 }, { -6, 10, -2 }, { 95, 10, -2 }, { 95, 10, -2 }, { -74, 10, -2 }, { 0, 10, 0 }, { 37, 10, -2 }, { -6, 10, -2 }, { 85, 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 { 708261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1838, 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 { 2, 28, 27, 20, 22, 4, 7, 5, 18, 12, 24, 10, 23, 11, 13, 6, 25, 26, 17, 9, 16, 3, 15, 1, 14, 8, 21, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.56", "11 0.28", "12 -0.07", "13 0.28", "14 0.05", "15 0.04", "16 0.46", "17 0.25", "18 0.44", "2 -0.68", "27 0.15", "29 0.4", "3 -0.68", "32 0.06", "33 0.4", "34 0.4", "4 0.05", "5 -0.57", "6 -0.53", "7 -0.7", "8 0.54" } }, { 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 { 36, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 6 donor", "3 4 5 15 cation", "3 6 7 18 cation", "5 1 8 9 10 11 rings", "5 4 5 12 14 15 rings", "7 6 7 12 14 16 17 18 rings" } } }, count { heavy-atom 18, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }