PC-Compounds ::= { { id { id cid 7488 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { cl, cl, o, o, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10 }, aid2 { 11, 12, 11, 12, 7, 9, 11, 8, 10, 12, 8, 13, 14, 10, 15, 16 }, order { single, single, double, double, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -38575, 10, -4 }, { 38575, 10, -4 }, { -33798, 10, -4 }, { 33798, 10, -4 }, { -13921, 10, -4 }, { 13922, 10, -4 }, { -6207, 10, -4 }, { 7714, 10, -4 }, { -7716, 10, -4 }, { 6206, 10, -4 }, { -28433, 10, -4 }, { 28435, 10, -4 }, { -10781, 10, -4 }, { 13281, 10, -4 }, { -13282, 10, -4 }, { 1078, 10, -3 } }, y { { -12759, 10, -4 }, { 1276, 10, -3 }, { 13063, 10, -4 }, { -13062, 10, -4 }, { 872, 10, -4 }, { -872, 10, -4 }, { 12492, 10, -4 }, { 1162, 10, -3 }, { -11621, 10, -4 }, { -12494, 10, -4 }, { 1783, 10, -4 }, { -1782, 10, -4 }, { 22351, 10, -4 }, { 20935, 10, -4 }, { -20936, 10, -4 }, { -22352, 10, -4 } }, z { { -12, 10, -4 }, { -7, 10, -4 }, { 1, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { -4, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 5, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 7, 10, -4 }, { 1, 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 "00001D4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 344975, 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 { 5074, 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 { "10219947 1 18411140225055102452", "10608611 8 18410290298298614844", "11132069 177 18411694361746246984", "11806522 49 18338231699644372239", "12032990 46 18411423899102846751", "12932764 1 17313378985425502210", "13380535 76 18337109081129466946", "14144814 61 18410856563934757010", "14325111 11 18410856555344867744", "14993402 34 18410855490192933124", "15536298 74 18342176670165970044", "16945 1 18266741281369620487", "18186145 218 18187644674231248518", "193761 8 17617941777879138311", "19422 9 18411984645685050834", "20645477 70 18342173323880518887", "21501925 9 18337383937144667771", "23402539 116 18341603807201241446", "23402655 69 18268976602412403381", "23463225 33 18336827498567531798", "23559900 14 18341328899751953922", "2748010 2 18338799047206240341", "5104073 3 18410855451538228184", "528886 8 18411694383221025003", "53812653 166 18271522121611007104", "8809292 202 18115030839427825875" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23896, 10, -2 }, { 672, 10, -2 }, { 162, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 482836, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1372, 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 "2010.05.05" }, value ivec { 1, 5, 2, 6, 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 { "16", "1 -0.21", "10 -0.15", "11 0.69", "12 0.69", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.21", "3 -0.57", "4 -0.57", "5 0.09", "6 0.09", "7 -0.15", "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 { 2, 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 { "1", "6 5 6 7 8 9 10 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 1 } } }