PC-Compounds ::= { { id { id cid 22469 }, 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, 35, 36 }, element { o, o, o, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 4, 20, 18, 20, 12, 18, 6, 8, 22, 23, 7, 10, 9, 11, 9, 13, 14, 12, 24, 15, 25, 15, 16, 26, 17, 27, 28, 17, 29, 30, 19, 31, 32, 33, 21, 34, 35, 36 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, 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, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { 3542, 10, -3 }, { 25206, 10, -4 }, { 35378, 10, -4 }, { 25784, 10, -4 }, { -20949, 10, -4 }, { -9936, 10, -4 }, { -15326, 10, -4 }, { -3326, 10, -3 }, { -29689, 10, -4 }, { 3665, 10, -4 }, { -7048, 10, -4 }, { 12007, 10, -4 }, { -4644, 10, -3 }, { -39391, 10, -4 }, { 6705, 10, -4 }, { -56218, 10, -4 }, { -52729, 10, -4 }, { 31525, 10, -4 }, { 46646, 10, -4 }, { 39301, 10, -4 }, { 49347, 10, -4 }, { -19618, 10, -4 }, { -21444, 10, -4 }, { 7277, 10, -4 }, { -10995, 10, -4 }, { -49146, 10, -4 }, { -36853, 10, -4 }, { 13242, 10, -4 }, { -66659, 10, -4 }, { -60522, 10, -4 }, { 49766, 10, -4 }, { 50763, 10, -4 }, { 50646, 10, -4 }, { 52411, 10, -4 }, { 58168, 10, -4 }, { 44877, 10, -4 } }, y { { 8257, 10, -4 }, { -25757, 10, -4 }, { 7034, 10, -4 }, { -2329, 10, -4 }, { -15546, 10, -4 }, { -699, 10, -3 }, { 4748, 10, -4 }, { -7275, 10, -4 }, { 4573, 10, -4 }, { -9538, 10, -4 }, { 14089, 10, -4 }, { -121, 10, -4 }, { -10151, 10, -4 }, { 13693, 10, -4 }, { 11576, 10, -4 }, { -956, 10, -4 }, { 10847, 10, -4 }, { -15186, 10, -4 }, { -15837, 10, -4 }, { 11894, 10, -4 }, { 22976, 10, -4 }, { -16668, 10, -4 }, { -25242, 10, -4 }, { -18414, 10, -4 }, { 23158, 10, -4 }, { -1925, 10, -3 }, { 22845, 10, -4 }, { 18866, 10, -4 }, { -293, 10, -3 }, { 17853, 10, -4 }, { -2606, 10, -3 }, { -13155, 10, -4 }, { -9257, 10, -4 }, { 25931, 10, -4 }, { 19534, 10, -4 }, { 3163, 10, -3 } }, z { { -4549, 10, -4 }, { -5202, 10, -4 }, { 18609, 10, -4 }, { -4579, 10, -4 }, { 7934, 10, -4 }, { 2031, 10, -4 }, { -3698, 10, -4 }, { 4877, 10, -4 }, { -1946, 10, -4 }, { 1846, 10, -4 }, { -97, 10, -2 }, { -4205, 10, -4 }, { 7961, 10, -4 }, { -5755, 10, -4 }, { -9917, 10, -4 }, { 412, 10, -3 }, { -2669, 10, -4 }, { -5022, 10, -4 }, { -539, 10, -3 }, { 8086, 10, -4 }, { 717, 10, -3 }, { 18733, 10, -4 }, { 2894, 10, -4 }, { 6893, 10, -4 }, { -1416, 10, -3 }, { 13199, 10, -4 }, { -10997, 10, -4 }, { -14657, 10, -4 }, { 6399, 10, -4 }, { -5556, 10, -4 }, { -7745, 10, -4 }, { 4367, 10, -4 }, { -13149, 10, -4 }, { 17245, 10, -4 }, { 1713, 10, -4 }, { 2214, 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 "000057C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 761039, 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 { 25536, 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 17060338518192781959", "11132069 177 18113901554922606277", "12236239 1 15410610363586569046", "12403259 415 18335420123810728765", "12507560 40 18411700980406953093", "12616971 3 16917343714800418781", "12670546 56 17917716768783293201", "13533116 47 18130792217788134867", "13544592 145 18337115574893386086", "13583140 156 17774436217459829459", "13631057 29 17271991353775613983", "13675066 3 18335143098483102263", "13955234 65 18272368659939478690", "14022347 108 17386298605401734214", "15196674 1 18260835886501320775", "15375358 24 18335420188013477463", "15536298 74 18408889512121513175", "15880784 105 18060139855782819551", "17844677 252 18272095954948317609", "17980427 23 17751074928369836916", "1813 80 16660364787641119029", "19141452 34 18410298021293495383", "19784866 170 18337109068276291556", "200 152 18131069282155121095", "20645477 56 18408321111991626257", "20645477 70 18060142003139750614", "21033648 29 18272077293320815233", "21065201 7 17822294548191482563", "21130935 74 18412271623528283163", "21267235 1 18041576775707441979", "21452121 103 18410569591964338504", "21618674 25 18341890822680528058", "22182313 1 18114452362576201437", "22854114 59 18343302591009708897", "23366157 5 16735247160532965069", "23402539 116 18408885114560357511", "23557571 272 17895761694640083109", "23559900 14 18334020471362490510", "239999 70 18333454231585621270", "268830 7 17632308851928216771", "296302 2 17775568658686195037", "3004659 81 17458352930811249342", "335352 9 18186807938078508293", "34797466 226 17561091336308443461", "34934 24 18410007771128620367", "350125 39 18410577254444522364", "3545911 37 18410860970613439660", "495365 180 18131060529075159810", "5104073 3 18335425634353626585", "5374978 207 18334855009072275960", "542803 24 16200437970447492953", "9709674 26 18187656854990965699", "9971528 1 18261115170575322748" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 40958, 10, -2 }, { 1191, 10, -2 }, { 207, 10, -2 }, { 106, 10, -2 }, { 243, 10, -2 }, { 23, 10, -2 }, { 23, 10, -2 }, { -19, 10, -1 }, { 213, 10, -2 }, { -201, 10, -2 }, { -7, 10, -2 }, { -64, 10, -2 }, { -18, 10, -2 }, { 188, 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 { 896522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2231, 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, 21, 20, 11, 32, 44, 48, 29, 37, 25, 50, 47, 18, 9, 33, 39, 27, 28, 35, 46, 14, 10, 51, 34, 15, 38, 26, 12, 23, 49, 22, 30, 17, 3, 41, 40, 42, 5, 43, 31, 2, 36, 4, 45, 8, 16, 24, 19, 6, 13, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.19", "10 -0.15", "11 -0.15", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.06", "2 -0.57", "20 0.66", "21 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.14", "5 0.29", "6 -0.14", "8 -0.14" } }, { 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 { 42, 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 { "5", "1 2 acceptor", "1 3 acceptor", "5 5 6 7 8 9 rings", "6 6 7 10 11 12 15 rings", "6 8 9 13 14 16 17 rings" } } }, count { heavy-atom 21, 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 } } }