PC-Compounds ::= { { id { id cid 35014 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, s, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 9, 9, 9, 12, 12, 12 }, aid2 { 11, 10, 12, 7, 8, 15, 8, 10, 8, 11, 10, 11, 9, 13, 14, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { -26302, 10, -4 }, { -17989, 10, -4 }, { 19499, 10, -4 }, { 1604, 10, -4 }, { -2348, 10, -4 }, { -20869, 10, -4 }, { 29379, 10, -4 }, { 5823, 10, -4 }, { 43326, 10, -4 }, { -11746, 10, -4 }, { -15442, 10, -4 }, { -4935, 10, -4 }, { 28325, 10, -4 }, { 28018, 10, -4 }, { 22496, 10, -4 }, { 44774, 10, -4 }, { 451, 10, -2 }, { 50865, 10, -4 }, { -802, 10, -3 }, { 4397, 10, -4 }, { -3279, 10, -4 } }, y { { 26899, 10, -4 }, { -2487, 10, -3 }, { 8227, 10, -4 }, { -6846, 10, -4 }, { 16719, 10, -4 }, { 1543, 10, -4 }, { -224, 10, -3 }, { 5964, 10, -4 }, { 3652, 10, -4 }, { -8272, 10, -4 }, { 13767, 10, -4 }, { -34544, 10, -4 }, { -7598, 10, -4 }, { -9458, 10, -4 }, { 17868, 10, -4 }, { 8938, 10, -4 }, { 10791, 10, -4 }, { -4251, 10, -4 }, { -45023, 10, -4 }, { -33933, 10, -4 }, { -3096, 10, -3 } }, z { { -1606, 10, -4 }, { 3242, 10, -4 }, { -152, 10, -4 }, { 1401, 10, -4 }, { -807, 10, -4 }, { 76, 10, -3 }, { 775, 10, -4 }, { 157, 10, -4 }, { -104, 10, -4 }, { 1627, 10, -4 }, { -438, 10, -4 }, { -4854, 10, -4 }, { 10277, 10, -4 }, { -7361, 10, -4 }, { -1069, 10, -4 }, { -9586, 10, -4 }, { 801, 10, -3 }, { 588, 10, -4 }, { -5304, 10, -4 }, { 811, 10, -4 }, { -1505, 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 "000088C600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 214494, 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 { 20297, 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 { "1 1 17905325130793288237", "11357001 24 18334859471300807547", "12500047 106 18411693258562235008", "13380535 76 18264767649692723081", "15669948 3 18335416898469396994", "16945 1 18409728495117058497", "19021347 4 18337955571727683403", "193761 8 18049724315129249065", "20510252 161 18271810094435568761", "20524608 308 18411419514136208498", "20645476 183 18115327587043944894", "20645477 70 17687736144150903357", "20711985 344 18265034994021522731", "20711985 365 18337110193066839884", "20871998 184 18341619264604209110", "20871998 22 17762338419478253411", "23402539 116 18342448275302579599", "23552423 10 17970628717117891132", "23559900 14 18270961246843915368", "23598291 2 17749683964677393822", "23598294 1 18408316696622847746", "257057 1 17835795678980904423", "2748010 2 18120668941443292279", "3071541 12 17402614043645521193", "6338986 31 17765142161376354366", "7364860 26 17547568180610008413", "81228 2 18263915712806865857" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23275, 10, -2 }, { 496, 10, -2 }, { 354, 10, -2 }, { 64, 10, -2 }, { 702, 10, -2 }, { 239, 10, -2 }, { 0, 10, 0 }, { -204, 10, -2 }, { -7, 10, -2 }, { -36, 10, -1 }, { 44, 10, -2 }, { -6, 10, -2 }, { 12, 10, -2 }, { 19, 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 { 441283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1453, 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 "2012.02.08" }, value ivec { 1, 13, 15, 7, 11, 2, 9, 14, 5, 17, 6, 3, 12, 4, 10, 16, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.18", "10 0.72", "11 0.8", "12 0.23", "15 0.4", "2 -0.33", "3 -0.87", "4 -0.62", "5 -0.62", "6 -0.62", "7 0.37", "8 0.72" } }, { 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 { 3, 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 { "4", "1 12 hydrophobe", "1 3 donor", "4 3 4 5 8 cation", "6 4 5 6 8 10 11 rings" } } }, count { heavy-atom 12, 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 4 } } }