PC-Compounds ::= { { id { id cid 17933682 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11 }, aid2 { 10, 3, 19, 20, 4, 5, 12, 6, 13, 14, 7, 15, 16, 7, 8, 9, 10, 17, 11, 18, 11, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 12, 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 }, conformers { { x { { -34823, 10, -4 }, { 37414, 10, -4 }, { 23932, 10, -4 }, { 14471, 10, -4 }, { 17449, 10, -4 }, { 1238, 10, -4 }, { 2927, 10, -4 }, { -11398, 10, -4 }, { -7984, 10, -4 }, { -2246, 10, -3 }, { -20766, 10, -4 }, { 24361, 10, -4 }, { 16473, 10, -4 }, { 1498, 10, -3 }, { 20006, 10, -4 }, { 20158, 10, -4 }, { -12736, 10, -4 }, { -6702, 10, -4 }, { 43371, 10, -4 }, { 414, 10, -2 }, { -29501, 10, -4 } }, y { { 8259, 10, -4 }, { 3293, 10, -4 }, { 167, 10, -3 }, { 12938, 10, -4 }, { -1156, 10, -3 }, { 5954, 10, -4 }, { -7947, 10, -4 }, { 11614, 10, -4 }, { -16469, 10, -4 }, { 3093, 10, -4 }, { -10845, 10, -4 }, { 1753, 10, -4 }, { 16096, 10, -4 }, { 21576, 10, -4 }, { -19788, 10, -4 }, { -14204, 10, -4 }, { 22375, 10, -4 }, { -27239, 10, -4 }, { -4203, 10, -4 }, { 12016, 10, -4 }, { -17306, 10, -4 } }, z { { 161, 10, -4 }, { -1483, 10, -4 }, { 3717, 10, -4 }, { -894, 10, -4 }, { -826, 10, -4 }, { -261, 10, -4 }, { -225, 10, -4 }, { -189, 10, -4 }, { -122, 10, -4 }, { 46, 10, -4 }, { 77, 10, -4 }, { 14705, 10, -4 }, { -11196, 10, -4 }, { 5803, 10, -4 }, { 5918, 10, -4 }, { -11111, 10, -4 }, { -331, 10, -4 }, { -212, 10, -4 }, { 2004, 10, -4 }, { 1958, 10, -4 }, { 197, 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 "0111A57200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 208664, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20381, 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 { "12932764 1 17168130265528680804", "13024252 1 14779541296826826511", "13380535 76 18411980251970774639", "14325111 11 18411136939415767952", "15775835 57 18335140877541963512", "16945 1 18410570690922084616", "193761 8 17762055845111026181", "20201158 50 18342457032334850318", "20871998 184 18129104596383684335", "21040471 1 18411419539689682439", "23235685 24 18412257320284399433", "23402655 69 18269540664683129125", "23463225 33 18334570201522833386", "23552423 10 18188770694365552734", "23559900 14 18343868836390027988", "2748010 2 18122903397883741092", "369184 2 16588016922501796050", "5084963 1 18200877395329257866", "528886 8 18411412912539307627", "53812653 166 18342452647299802912", "6333449 129 18341890826738170359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21412, 10, -2 }, { 451, 10, -2 }, { 155, 10, -2 }, { 62, 10, -2 }, { 88, 10, -2 }, { 24, 10, -2 }, { -1, 10, -2 }, { -8, 10, -1 }, { -1, 10, -2 }, { -31, 10, -2 }, { 3, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 462032, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 12, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.19", "10 0.19", "11 -0.15", "17 0.15", "18 0.15", "19 0.36", "2 -0.99", "20 0.36", "21 0.15", "3 0.27", "4 0.14", "5 0.14", "6 -0.14", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 6, 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 { "4", "1 2 cation", "1 2 donor", "5 3 4 5 6 7 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 1 } } }