PC-Compounds ::= { { id { id cid 70680600 }, 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 }, element { cl, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 17, 13, 5, 9, 21, 13, 30, 31, 6, 7, 19, 11, 13, 20, 8, 10, 9, 15, 16, 12, 22, 14, 23, 14, 24, 25, 26, 17, 27, 18, 28, 18, 29 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 7, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 13, bottom 11, below 20, parity counterclockwise, 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 }, conformers { { x { { -48185, 10, -4 }, { 21041, 10, -4 }, { -391, 10, -4 }, { 15801, 10, -4 }, { 9729, 10, -4 }, { 22233, 10, -4 }, { 2753, 10, -4 }, { -11232, 10, -4 }, { -12476, 10, -4 }, { 8194, 10, -4 }, { 33671, 10, -4 }, { 2237, 10, -3 }, { 19755, 10, -4 }, { 33542, 10, -4 }, { -22124, 10, -4 }, { -24609, 10, -4 }, { -34419, 10, -4 }, { -35652, 10, -4 }, { 12245, 10, -4 }, { 25834, 10, -4 }, { 44, 10, -3 }, { 174, 10, -3 }, { 43515, 10, -4 }, { 22857, 10, -4 }, { 24621, 10, -4 }, { 43384, 10, -4 }, { -2114, 10, -3 }, { -25591, 10, -4 }, { -45217, 10, -4 }, { 1465, 10, -3 }, { 1379, 10, -3 } }, y { { -1203, 10, -3 }, { 641, 10, -3 }, { 13071, 10, -4 }, { 26619, 10, -4 }, { 2589, 10, -4 }, { 8194, 10, -4 }, { -8637, 10, -4 }, { -4614, 10, -4 }, { 8115, 10, -4 }, { -20077, 10, -4 }, { -1409, 10, -4 }, { -24723, 10, -4 }, { 13455, 10, -4 }, { -14771, 10, -4 }, { -11027, 10, -4 }, { 14805, 10, -4 }, { -4403, 10, -4 }, { 8434, 10, -4 }, { -945, 10, -4 }, { 16532, 10, -4 }, { 21073, 10, -4 }, { -27318, 10, -4 }, { 3275, 10, -4 }, { -31564, 10, -4 }, { -30795, 10, -4 }, { -19473, 10, -4 }, { -20936, 10, -4 }, { 24788, 10, -4 }, { 13605, 10, -4 }, { 32167, 10, -4 }, { 31248, 10, -4 } }, z { { 10673, 10, -4 }, { 19478, 10, -4 }, { -12517, 10, -4 }, { 9806, 10, -4 }, { -11161, 10, -4 }, { -4366, 10, -4 }, { -3733, 10, -4 }, { -213, 10, -3 }, { -777, 10, -3 }, { 572, 10, -4 }, { -3193, 10, -4 }, { -926, 10, -4 }, { 9495, 10, -4 }, { -2093, 10, -4 }, { 358, 10, -3 }, { -7542, 10, -4 }, { 3668, 10, -4 }, { -1841, 10, -4 }, { -21258, 10, -4 }, { -10572, 10, -4 }, { -18609, 10, -4 }, { 5525, 10, -4 }, { -3513, 10, -4 }, { -9483, 10, -4 }, { 7946, 10, -4 }, { -172, 10, -3 }, { 7902, 10, -4 }, { -11683, 10, -4 }, { -1691, 10, -4 }, { 1385, 10, -4 }, { 18607, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436801800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 537017, 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 { 35641, 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 { "10165383 225 18125449862777724744", "10366900 7 18336273426406522043", "104564 63 17699855016724344696", "10608611 8 18335698304383889149", "11615757 297 17917433111973868859", "11640471 11 15553301791579052896", "12403259 226 18410009923160215893", "12506688 2 18194965145466553462", "12932764 1 18202562895315406759", "13134695 92 17987223448626611628", "13140716 1 18047757292916163059", "13296908 3 18113621162267306079", "14223421 5 18408884070540276459", "14251745 187 18114466677834294818", "14289901 80 18201433731549897561", "14866123 147 16324005141199572883", "15196674 1 18260554381001169559", "15219456 202 18408601431368991823", "15501101 241 18408045091296340742", "16945 1 18340473556191808622", "17804303 29 18337115579003431943", "18186145 218 17775287200493695157", "19049666 15 18266448811345593725", "200 152 18343013385946421207", "20559304 39 18114474464747055173", "21041028 32 18129382609801006864", "21267235 1 18188225224908485879", "22854114 111 18272651272464967339", "22892500 29 18272358750816807133", "23175994 123 18058168328402085214", "23419403 2 15956043774397058422", "23559900 14 18187365402746886135", "2748010 2 18260824848382752767", "31174 14 18342739654110059545", "3286 77 18341896289952271655", "495365 180 18056453120232723093", "5104073 3 18262520290611426553", "53812653 166 18411697664797611206", "6438718 38 16769570288425763993", "7364860 26 18413671300906918286", "81228 2 17475779326939584198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35647, 10, -2 }, { 677, 10, -2 }, { 23, 10, -1 }, { 118, 10, -2 }, { 556, 10, -2 }, { 1, 10, -1 }, { 33, 10, -2 }, { 188, 10, -2 }, { 144, 10, -2 }, { -105, 10, -2 }, { 29, 10, -2 }, { -26, 10, -2 }, { -44, 10, -2 }, { 117, 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 { 773469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 194, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 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 { "27", "1 -0.18", "10 -0.29", "11 -0.29", "12 0.28", "13 0.57", "14 -0.29", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "2 -0.57", "21 0.4", "22 0.15", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.37", "31 0.37", "4 -0.8", "5 0.51", "6 0.2", "7 -0.17", "8 0.03", "9 0.1" } }, { 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 { 16, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 7 8 9 rings", "6 8 9 15 16 17 18 rings", "7 5 6 7 10 11 12 14 rings" } } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }