PC-Compounds ::= { { id { id cid 368982 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 29, 4, 8, 21, 5, 10, 22, 5, 11, 16, 6, 7, 9, 8, 17, 18, 19, 20, 10, 12, 13, 23, 24, 25, 14, 26, 15, 27, 15, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 11, below 16, 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 }, conformers { { x { { 46006, 10, -4 }, { -35622, 10, -4 }, { -2234, 10, -4 }, { -27279, 10, -4 }, { -12784, 10, -4 }, { -7798, 10, -4 }, { -16921, 10, -4 }, { -31078, 10, -4 }, { 6375, 10, -4 }, { 9603, 10, -4 }, { -31005, 10, -4 }, { 16831, 10, -4 }, { 22815, 10, -4 }, { 30083, 10, -4 }, { 33006, 10, -4 }, { -29536, 10, -4 }, { -13101, 10, -4 }, { -17375, 10, -4 }, { -31311, 10, -4 }, { -38061, 10, -4 }, { -45305, 10, -4 }, { -2926, 10, -4 }, { -25554, 10, -4 }, { -41702, 10, -4 }, { -28675, 10, -4 }, { 14708, 10, -4 }, { 24996, 10, -4 }, { 38138, 10, -4 }, { 46256, 10, -4 } }, y { { 6406, 10, -4 }, { -2412, 10, -4 }, { 14092, 10, -4 }, { 8973, 10, -4 }, { 5467, 10, -4 }, { -729, 10, -3 }, { -18998, 10, -4 }, { -15303, 10, -4 }, { -6389, 10, -4 }, { 7129, 10, -4 }, { 21219, 10, -4 }, { -15716, 10, -4 }, { 11743, 10, -4 }, { -11222, 10, -4 }, { 23, 10, -2 }, { 10994, 10, -4 }, { -27455, 10, -4 }, { -22106, 10, -4 }, { -14898, 10, -4 }, { -23173, 10, -4 }, { -758, 10, -4 }, { 24075, 10, -4 }, { 30101, 10, -4 }, { 23446, 10, -4 }, { 19764, 10, -4 }, { -26291, 10, -4 }, { 22296, 10, -4 }, { -18432, 10, -4 }, { 16051, 10, -4 } }, z { { -17, 10, -4 }, { 1837, 10, -4 }, { -2496, 10, -4 }, { -2716, 10, -4 }, { -1531, 10, -4 }, { 93, 10, -4 }, { 1257, 10, -4 }, { -3672, 10, -4 }, { 436, 10, -4 }, { -1207, 10, -4 }, { 5603, 10, -4 }, { 1944, 10, -4 }, { -1412, 10, -4 }, { 1766, 10, -4 }, { 114, 10, -4 }, { -13264, 10, -4 }, { -4566, 10, -4 }, { 11767, 10, -4 }, { -14637, 10, -4 }, { -617, 10, -4 }, { -9, 10, -2 }, { -3918, 10, -4 }, { 2218, 10, -4 }, { 4757, 10, -4 }, { 1622, 10, -3 }, { 3233, 10, -4 }, { -2714, 10, -4 }, { 2936, 10, -4 }, { -1251, 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 "0005A15600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 228814, 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 { 40773, 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 { "10608611 8 18412259545183155240", "10616163 171 18411983602077115542", "10967382 1 18193838141547010621", "11132069 177 18409161104352023992", "11471102 20 18336822013762237798", "11806522 49 18264484155912896663", "12251169 10 18410014333938784409", "12382932 28 18412263895889755888", "12491281 212 18410018701862456993", "12500047 106 18340761563903765401", "12932764 1 17274811480524860366", "13140716 1 18264489473092945891", "13221675 6 18408322189696205622", "13380535 21 18410300168291482758", "13380535 76 18409166610352729130", "14144814 61 18409166588824710011", "14325111 11 18410292484426178652", "14445660 50 18412268298242011137", "14897335 6 18410289185880609428", "15196674 1 18409729534557205318", "15219456 202 18201164256232076006", "15442244 35 18266176136899173970", "15536298 74 18341331111375255278", "15775835 57 18336268950697048128", "16945 1 18265899236020279503", "18186145 218 18265616485322224644", "18522853 276 18410855481919541929", "19422 9 18408323267843766698", "19591789 44 15964854044715673574", "200 152 18271232920141001399", "20510252 161 18272655623551798569", "20871998 184 18201440307002773463", "21267235 1 18409456907155342498", "21501502 16 18409444765351160650", "2334 1 18408884035948526903", "23402539 116 18271236205901694191", "23402655 69 18339913840834220493", "23463225 33 18335137587850228894", "23559900 14 18199183997890255910", "2748010 2 18409731720737815687", "3312278 4 18412827988351989640", "335352 9 18122061996758369886", "4990 188 18130518461600540884", "5104073 3 18409728435298675674", "528886 8 18409442600893261482", "53812653 166 18341326764768021232", "57096353 35 18336827614389192118", "6333449 129 18411133641081234343", "69090 78 18412259515508553439", "7364860 26 18195808702776524252", "8809292 202 18042969959196454555", "9709674 26 18411986874958272102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29286, 10, -2 }, { 664, 10, -2 }, { 2, 10, 0 }, { 65, 10, -2 }, { 246, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { -9, 10, -1 }, { -22, 10, -2 }, { -118, 10, -2 }, { -13, 10, -2 }, { -11, 10, -2 }, { -2, 10, -2 }, { -39, 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 { 645255, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1577, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "19", "1 -0.53", "10 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "2 -0.9", "21 0.36", "22 0.27", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 0.03", "4 0.45", "5 -0.33", "6 -0.18", "7 0.18", "8 0.27" } }, { 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 { 8, 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 { "8", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "5 3 5 6 9 10 rings", "6 2 4 5 6 7 8 rings", "6 9 10 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 9 } } }