PC-Compounds ::= { { id { id cid 124218 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 11, 11, 12, 13, 13, 14 }, aid2 { 8, 8, 10, 11, 7, 12, 15, 9, 10, 9, 12, 10, 14, 8, 9, 13, 16, 17, 14, 18, 19 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, double, 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 }, conformers { { x { { 306, 10, -3 }, { -916, 10, -3 }, { 27454, 10, -4 }, { 2087, 10, -4 }, { 26717, 10, -4 }, { -20604, 10, -4 }, { 14227, 10, -4 }, { 2594, 10, -4 }, { 14031, 10, -4 }, { -8775, 10, -4 }, { -21461, 10, -4 }, { 34575, 10, -4 }, { -33015, 10, -4 }, { -3173, 10, -3 }, { 31297, 10, -4 }, { -21433, 10, -4 }, { 45381, 10, -4 }, { -42735, 10, -4 }, { -41232, 10, -4 } }, y { { 25675, 10, -4 }, { 5561, 10, -4 }, { 8478, 10, -4 }, { -15954, 10, -4 }, { -13794, 10, -4 }, { -15857, 10, -4 }, { 5096, 10, -4 }, { 13407, 10, -4 }, { -8629, 10, -4 }, { -8704, 10, -4 }, { 11955, 10, -4 }, { -3228, 10, -4 }, { 5301, 10, -4 }, { -9307, 10, -4 }, { 17835, 10, -4 }, { 22799, 10, -4 }, { -3343, 10, -4 }, { 10011, 10, -4 }, { -14885, 10, -4 } }, z { { -3, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -4, 10, -4 }, { -1, 10, -3 }, { 2, 10, -4 }, { -7, 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 "0001E53A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 310081, 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 { 35692, 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 { "10130415 120 18334008385039708786", "10608611 8 18411414016340965609", "10967382 1 18410575110475223623", "11132069 177 18411975845428904296", "11471102 20 18410288125577549399", "12032990 46 18411144618849149598", "12382932 28 18340768152304216497", "14144814 61 18411138039064565411", "14325111 11 18410855455838501729", "15196674 1 18410573989467536935", "15536298 74 18271526485339860592", "16945 1 18194401319070466535", "17844478 74 17967541151159998469", "193761 8 17834113426169106694", "200 152 18060127770134868807", "20201158 50 18410854347879565583", "21267235 1 18410583876466863307", "21501502 16 18265900339948239429", "2334 1 18410574015311291170", "23402539 116 18271794692687788606", "23402655 69 18268977714729636373", "23463225 33 18408885109711404430", "23552423 10 18191586573840920493", "23559900 14 18341892949406770694", "2748010 2 18411698785609989142", "3071541 158 18260546761724061260", "528886 8 18411694366041227291", "53812653 166 18271238421635469824", "63268167 104 18410859871212633809", "7364860 26 18126002904019911520", "8809292 202 18260271884065017563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25734, 10, -2 }, { 517, 10, -2 }, { 194, 10, -2 }, { 58, 10, -2 }, { 9, 10, -2 }, { 54, 10, -2 }, { 0, 10, 0 }, { -85, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 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 { 582282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 133, 10, 0 } } } } }, 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 { "19", "1 -0.57", "10 0.72", "11 -0.04", "12 0.04", "13 -0.14", "14 0.38", "15 0.27", "16 0.15", "17 0.15", "18 0.15", "19 0.06", "2 -0.23", "3 0.03", "4 -0.57", "5 -0.57", "6 -0.66", "7 -0.24", "8 0.71", "9 0.35" } }, { 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 { 0, 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 { "7", "1 1 acceptor", "1 3 donor", "1 6 acceptor", "3 3 5 12 cation", "5 3 5 7 9 12 rings", "6 2 4 7 8 9 10 rings", "6 2 6 10 11 13 14 rings" } } }, count { heavy-atom 14, 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 3 } } }