PC-Compounds ::= { { id { id cid 6537419 }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 9, 10, 19, 22, 17, 6, 9, 10, 14, 25, 8, 9, 11, 10, 12, 15, 23, 16, 24, 14, 17, 18, 26, 16, 27, 28, 19, 20, 29, 21, 21, 30, 31, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 17, lbottom 18, right 14, rtop 6, rbottom 26, parity same, type planar } }, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 16298, 10, -4 }, { 17396, 10, -4 }, { -51671, 10, -4 }, { -2414, 10, -3 }, { 12923, 10, -4 }, { -617, 10, -4 }, { 34022, 10, -4 }, { 34351, 10, -4 }, { 2002, 10, -3 }, { 20567, 10, -4 }, { 45528, 10, -4 }, { 46204, 10, -4 }, { -21875, 10, -4 }, { -8534, 10, -4 }, { 5765, 10, -3 }, { 57985, 10, -4 }, { -29542, 10, -4 }, { -29161, 10, -4 }, { -44442, 10, -4 }, { -42548, 10, -4 }, { -50189, 10, -4 }, { -60225, 10, -4 }, { 45285, 10, -4 }, { 46474, 10, -4 }, { -4684, 10, -4 }, { -277, 10, -3 }, { 66976, 10, -4 }, { 67564, 10, -4 }, { -23636, 10, -4 }, { -47981, 10, -4 }, { -60978, 10, -4 }, { -64056, 10, -4 }, { -54881, 10, -4 }, { -68855, 10, -4 } }, y { { 20744, 10, -4 }, { -18814, 10, -4 }, { 6302, 10, -4 }, { 7151, 10, -4 }, { 1016, 10, -4 }, { 1204, 10, -4 }, { 6653, 10, -4 }, { -5212, 10, -4 }, { 10758, 10, -4 }, { -8931, 10, -4 }, { 12702, 10, -4 }, { -11589, 10, -4 }, { -5321, 10, -4 }, { -4759, 10, -4 }, { 6398, 10, -4 }, { -5619, 10, -4 }, { 1276, 10, -4 }, { -12031, 10, -4 }, { 313, 10, -4 }, { -12397, 10, -4 }, { -615, 10, -3 }, { 16308, 10, -4 }, { 21932, 10, -4 }, { -20822, 10, -4 }, { 5971, 10, -4 }, { -9468, 10, -4 }, { 10804, 10, -4 }, { -1029, 10, -3 }, { -16812, 10, -4 }, { -17439, 10, -4 }, { -7103, 10, -4 }, { 22148, 10, -4 }, { 23197, 10, -4 }, { 11948, 10, -4 } }, z { { 10375, 10, -4 }, { -13901, 10, -4 }, { -13663, 10, -4 }, { -13744, 10, -4 }, { -2023, 10, -4 }, { -2943, 10, -4 }, { 3062, 10, -4 }, { -4222, 10, -4 }, { 4521, 10, -4 }, { -757, 10, -3 }, { 7674, 10, -4 }, { -724, 10, -3 }, { 6657, 10, -4 }, { 6377, 10, -4 }, { 4719, 10, -4 }, { -266, 10, -3 }, { -4433, 10, -4 }, { 17223, 10, -4 }, { -3579, 10, -4 }, { 17182, 10, -4 }, { 6662, 10, -4 }, { -8474, 10, -4 }, { 13344, 10, -4 }, { -12906, 10, -4 }, { -10893, 10, -4 }, { 14307, 10, -4 }, { 815, 10, -3 }, { -4803, 10, -4 }, { 25251, 10, -4 }, { 251, 10, -2 }, { 738, 10, -3 }, { -16901, 10, -4 }, { -1827, 10, -4 }, { -3334, 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 "0063C0CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667141, 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 { 40697, 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 { "10912923 1 16056885723313403554", "11545043 162 17968100866992399529", "11796584 16 17821450140937430386", "12107183 9 15262880947688925402", "12166972 35 16773790428838067105", "12236239 1 16271929311427842342", "12403259 415 18334580173845849697", "12596602 18 15841546392377345722", "12616971 3 16773808029888060129", "13402501 40 18408600349185199197", "14386348 63 18335143098045408242", "14573314 32 18113337496577628034", "15788980 27 18408604785749077342", "17138139 8 16198428084767301271", "17844677 252 17676778663885217061", "19489759 90 17749107811984175603", "200 152 17561363976479137513", "20511986 3 16415469420283051777", "20645477 70 18130787815873924846", "20681677 155 16588025718663507329", "21033648 29 18337379530503298384", "21033650 10 16444483260682590342", "21054139 6 15841544184822094063", "21065201 7 17749106737936273451", "21641784 216 18268733678820067940", "23402539 116 17385439938360217815", "23557571 272 17967540051310682975", "23559900 14 18040715861500918940", "26918003 58 18342746233831204290", "29717793 49 16415202252159155676", "34797466 226 17604445075749787718", "4072396 5 18341880871716212906", "5104073 3 18200316503287508362", "5283173 99 18335699378157855101", "5385378 56 17459467750372459403", "542803 24 15285358422550227627", "59755656 215 17894629210569954978", "602551 16 17458348588588984370", "67856867 119 15410602744113983776", "7495541 125 17967537921439660972" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41931, 10, -2 }, { 1488, 10, -2 }, { 154, 10, -2 }, { 135, 10, -2 }, { 157, 10, -2 }, { 13, 10, -2 }, { -2, 10, -2 }, { 194, 10, -2 }, { 46, 10, -2 }, { 105, 10, -2 }, { -19, 10, -2 }, { 28, 10, -2 }, { -19, 10, -2 }, { 264, 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 { 926415, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2245, 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, 17, 20, 12, 21, 5, 14, 7, 16, 19, 9, 6, 8, 15, 3, 2, 4, 18, 10, 11, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 0.01", "14 -0.05", "15 -0.15", "16 -0.15", "17 0.54", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 -0.1", "6 -0.52", "7 0.09", "8 0.09", "9 0.54" } }, { 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 { 32, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 13 17 18 19 20 21 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }