PC-Compounds ::= { { id { id cid 59085066 }, 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 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 23, value 3 } }, charge { { aid 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 6, 6, 4, 14, 15, 8, 14, 9, 8, 10, 12, 9, 11, 13, 16, 13, 17, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, double, single, single, single, single, double, single, double, single, single, single, double, double, single, 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, 22, 23, 24, 25 }, conformers { { x { { 43, 10, -4 }, { -8447, 10, -4 }, { 28853, 10, -4 }, { 3707, 10, -3 }, { 6367, 10, -4 }, { -6858, 10, -4 }, { -12921, 10, -4 }, { -6578, 10, -4 }, { -13102, 10, -4 }, { -25787, 10, -4 }, { -25968, 10, -4 }, { -617, 10, -3 }, { -32309, 10, -4 }, { 15998, 10, -4 }, { 4981, 10, -3 }, { -3087, 10, -3 }, { -31182, 10, -4 }, { -2563, 10, -4 }, { 2258, 10, -4 }, { -12998, 10, -4 }, { -42326, 10, -4 }, { 14759, 10, -4 }, { 56434, 10, -4 }, { 48917, 10, -4 }, { 54043, 10, -4 } }, y { { 25092, 10, -4 }, { 26598, 10, -4 }, { -3817, 10, -4 }, { -4715, 10, -4 }, { -3558, 10, -4 }, { 20457, 10, -4 }, { -16305, 10, -4 }, { -4004, 10, -4 }, { 7781, 10, -4 }, { -16821, 10, -4 }, { 7264, 10, -4 }, { -29075, 10, -4 }, { -5037, 10, -4 }, { -4182, 10, -4 }, { 322, 10, -4 }, { -2632, 10, -3 }, { 16364, 10, -4 }, { -28617, 10, -4 }, { -31085, 10, -4 }, { -3762, 10, -3 }, { -5438, 10, -4 }, { -5026, 10, -4 }, { -121, 10, -4 }, { 10724, 10, -4 }, { -5796, 10, -4 } }, z { { 8017, 10, -4 }, { -12171, 10, -4 }, { -4284, 10, -4 }, { 7729, 10, -4 }, { -8708, 10, -4 }, { -1362, 10, -4 }, { -1561, 10, -4 }, { -3303, 10, -4 }, { 319, 10, -4 }, { 3802, 10, -4 }, { 5684, 10, -4 }, { -538, 10, -3 }, { 7424, 10, -4 }, { -169, 10, -4 }, { 3962, 10, -4 }, { 5233, 10, -4 }, { 8555, 10, -4 }, { -15711, 10, -4 }, { 1312, 10, -4 }, { -4761, 10, -4 }, { 11603, 10, -4 }, { 10756, 10, -4 }, { 12644, 10, -4 }, { 698, 10, -4 }, { -4057, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0385910A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 418399, 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 { 20379, 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 { "10989021 7 18195804291564971228", "11132069 177 18342184344766197243", "11680986 33 17978788240315949931", "12251169 10 18271247213401811066", "13024252 1 16443063885417915915", "13897977 58 18410862096528023292", "14614273 12 18191870015923416741", "16945 1 18041576732293473983", "17846911 113 18341613668250993545", "193761 8 17764596808230745471", "20510252 161 18271246010858304712", "20871998 184 18412265012634260223", "21029758 27 18261965166257333303", "21637258 2 15936977456628767547", "21650355 55 18409726304747125602", "220403 375 17757826728285328637", "2297311 6 18341910588594849550", "23402539 116 18272361001580344823", "23419403 2 16768684365784660471", "23552423 10 17472428020066929343", "23559900 14 18199202710972951558", "23598294 1 18337663136115850554", "2748010 2 17978818739211041119", "3250762 1 17690570680283345887", "81228 2 18265636310843686041", "90316 7 18334013869639391336" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27525, 10, -2 }, { 598, 10, -2 }, { 271, 10, -2 }, { 9, 10, -1 }, { 971, 10, -2 }, { 65, 10, -2 }, { -6, 10, -2 }, { -125, 10, -2 }, { 206, 10, -2 }, { -145, 10, -2 }, { -53, 10, -2 }, { -4, 10, -2 }, { 19, 10, -2 }, { 7, 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 { 565211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1595, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 19, 1, 13, 14, 6, 5, 7, 8, 11, 12, 18, 10, 3, 15, 4, 16, 17 } } } } }, 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 -0.52", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.15", "14 0.54", "15 0.28", "16 0.15", "17 0.15", "2 -0.52", "21 0.15", "22 0.06", "3 -0.15", "4 -0.28", "5 -0.63", "6 0.91", "7 -0.14", "8 0.18", "9 0.13" } }, { 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 { 4, 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 1 acceptor", "1 1 anion", "1 2 acceptor", "6 7 8 9 10 11 13 rings" } } }, count { heavy-atom 15, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 1, covalent-unit 1, tautomers 1 } } }