PC-Compounds ::= { { id { id cid 9641270 }, 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 }, element { cl, cl, s, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17 }, aid2 { 14, 16, 7, 8, 5, 11, 24, 13, 11, 17, 9, 12, 10, 13, 10, 18, 19, 14, 20, 21, 22, 23, 15, 16, 25, 17, 26 }, order { single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 4, right 13, rtop 8, rbottom 23, 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 }, conformers { { x { { -29545, 10, -4 }, { -59532, 10, -4 }, { 42233, 10, -4 }, { -6645, 10, -4 }, { 4316, 10, -4 }, { -20126, 10, -4 }, { 52348, 10, -4 }, { 28521, 10, -4 }, { 45098, 10, -4 }, { 31054, 10, -4 }, { -19523, 10, -4 }, { 67036, 10, -4 }, { 15331, 10, -4 }, { -30647, 10, -4 }, { -43199, 10, -4 }, { -44227, 10, -4 }, { -32495, 10, -4 }, { 49603, 10, -4 }, { 23555, 10, -4 }, { 72148, 10, -4 }, { 70365, 10, -4 }, { 7031, 10, -3 }, { 15268, 10, -4 }, { -6055, 10, -4 }, { -52192, 10, -4 }, { -32623, 10, -4 } }, y { { 28574, 10, -4 }, { -16211, 10, -4 }, { 11409, 10, -4 }, { 9031, 10, -4 }, { 1316, 10, -4 }, { -10388, 10, -4 }, { -2408, 10, -4 }, { 1528, 10, -4 }, { -14122, 10, -4 }, { -11721, 10, -4 }, { 3118, 10, -4 }, { -675, 10, -4 }, { 8094, 10, -4 }, { 11379, 10, -4 }, { 5394, 10, -4 }, { -8473, 10, -4 }, { -15845, 10, -4 }, { -23967, 10, -4 }, { -19525, 10, -4 }, { -10361, 10, -4 }, { 4827, 10, -4 }, { 4786, 10, -4 }, { 19168, 10, -4 }, { 19154, 10, -4 }, { 11512, 10, -4 }, { -26703, 10, -4 } }, z { { 27, 10, -4 }, { 1, 10, -3 }, { -25, 10, -4 }, { -22, 10, -4 }, { -12, 10, -4 }, { -13, 10, -4 }, { 5, 10, -4 }, { -27, 10, -4 }, { 15, 10, -4 }, { -5, 10, -4 }, { -6, 10, -4 }, { 54, 10, -4 }, { -29, 10, -4 }, { 1, 10, -3 }, { 17, 10, -4 }, { 9, 10, -4 }, { -7, 10, -4 }, { 42, 10, -4 }, { 4, 10, -4 }, { 47, 10, -4 }, { -8811, 10, -4 }, { 8964, 10, -4 }, { -48, 10, -4 }, { -26, 10, -4 }, { 3, 10, -3 }, { -16, 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 "00931D3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 368393, 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 { 25378, 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 { "10595046 47 18335141994819185316", "10912923 1 18040434357013552744", "10968037 39 18335139816817059663", "11315181 36 18334014999110249637", "11524674 6 16487256590670078183", "12107183 9 17688024215574265176", "12236239 1 17967250892653297188", "12516196 113 18130786776370376792", "13073987 5 18409728418229614578", "13167823 11 18409165493898388186", "13288520 33 18411136957365686047", "1420 363 18202285814380435406", "14251718 22 18409167718823101944", "14251732 16 18411135879149800056", "14251764 18 18201726176152767555", "14508225 48 18336535110754636613", "15196674 1 18338516339975238530", "17834072 33 18408887360585549524", "17844677 252 18412269441088738952", "19433438 28 18272365386741778560", "200 152 18273214196648597946", "20645477 70 18411983521073980662", "21236236 1 18342176640433872145", "21267235 1 18410300228252252298", "21426921 1 18409729522226607181", "22896161 15 18410856603185529004", "2297311 6 18342746216809616269", "23402539 116 18411976967027395893", "23557571 272 18342462512998275084", "23559900 14 18340477945749170617", "239999 70 18273219686534927654", "3004659 81 18260546736518181360", "335352 9 18410571795936845181", "34797466 226 17774451581059358268", "3545911 37 18412545401348066256", "4214541 1 18410575050398727812", "4325135 7 18334297600148756796", "5104073 3 18342735170369840672", "542803 24 13183019631376188530", "559249 180 18335697183255051859", "573450 72 18262511498818795416", "6327066 14 17826788136799609477", "67856867 119 18261958565246605812", "7062679 117 18408044013417811158", "7495541 125 17917708041452075768", "77779 3 18410575063584056716", "9709674 26 18410864234889350534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3425, 10, -1 }, { 1549, 10, -2 }, { 204, 10, -2 }, { 61, 10, -2 }, { 942, 10, -2 }, { 89, 10, -2 }, { 0, 10, 0 }, { -465, 10, -2 }, { 2, 10, -2 }, { -247, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 1, 10, -2 }, { 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 { 695411, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2023, 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, 25, 23, 26, 14, 21, 24, 22, 13, 20, 12, 9, 19, 11, 27, 6, 28, 4, 5, 15, 3, 16, 10, 18, 2, 17, 8, 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 { "23", "1 -0.18", "10 -0.15", "11 0.41", "12 0.18", "13 0.47", "14 0.18", "15 -0.15", "16 0.18", "17 0.16", "18 0.15", "19 0.15", "2 -0.18", "23 0.06", "24 0.4", "25 0.15", "26 0.15", "3 -0.08", "4 -0.46", "5 -0.49", "6 -0.62", "7 -0.14", "8 -0.05", "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 { 3, 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 { "5", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "5 3 7 8 9 10 rings", "6 6 11 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 2 } } }