PC-Compounds ::= { { id { id cid 4463 }, 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, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20 }, aid2 { 14, 6, 9, 10, 11, 14, 26, 9, 17, 10, 18, 7, 8, 21, 8, 22, 23, 24, 25, 11, 12, 13, 14, 15, 16, 19, 20, 27, 17, 28, 29, 20, 30, 31, 32, 33, 34 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 8987, 10, -4 }, { 2499, 10, -4 }, { -8543, 10, -4 }, { -19407, 10, -4 }, { 24581, 10, -4 }, { 4841, 10, -4 }, { 329, 10, -4 }, { 14961, 10, -4 }, { -1092, 10, -3 }, { 14004, 10, -4 }, { -15749, 10, -4 }, { 14913, 10, -4 }, { -29368, 10, -4 }, { 4919, 10, -4 }, { 26679, 10, -4 }, { -37829, 10, -4 }, { -32361, 10, -4 }, { 35707, 10, -4 }, { -35465, 10, -4 }, { 37222, 10, -4 }, { 4112, 10, -4 }, { -364, 10, -3 }, { -4186, 10, -4 }, { 20178, 10, -4 }, { 20829, 10, -4 }, { -1409, 10, -3 }, { 27777, 10, -4 }, { -48325, 10, -4 }, { -38362, 10, -4 }, { 43573, 10, -4 }, { -4576, 10, -3 }, { -35788, 10, -4 }, { -29842, 10, -4 }, { 46293, 10, -4 } }, y { { -28388, 10, -4 }, { 10086, 10, -4 }, { -1714, 10, -3 }, { 15809, 10, -4 }, { 8732, 10, -4 }, { 24797, 10, -4 }, { 31698, 10, -4 }, { 29676, 10, -4 }, { 6195, 10, -4 }, { 2312, 10, -4 }, { -6623, 10, -4 }, { -11263, 10, -4 }, { -929, 10, -3 }, { -19168, 10, -4 }, { -18164, 10, -4 }, { 46, 10, -3 }, { 12833, 10, -4 }, { 1814, 10, -4 }, { -2275, 10, -3 }, { -11625, 10, -4 }, { 30193, 10, -4 }, { 41727, 10, -4 }, { 25847, 10, -4 }, { 22605, 10, -4 }, { 38359, 10, -4 }, { -24727, 10, -4 }, { -28793, 10, -4 }, { -137, 10, -3 }, { 20997, 10, -4 }, { 7625, 10, -4 }, { -23358, 10, -4 }, { -2484, 10, -3 }, { -30615, 10, -4 }, { -16876, 10, -4 } }, z { { -15122, 10, -4 }, { -601, 10, -4 }, { -6317, 10, -4 }, { 6821, 10, -4 }, { 8178, 10, -4 }, { -2277, 10, -4 }, { -14598, 10, -4 }, { -11953, 10, -4 }, { 2036, 10, -4 }, { 2331, 10, -4 }, { -503, 10, -4 }, { -588, 10, -4 }, { 1845, 10, -4 }, { -8002, 10, -4 }, { 2925, 10, -4 }, { 6852, 10, -4 }, { 9172, 10, -4 }, { 11425, 10, -4 }, { -711, 10, -4 }, { 9086, 10, -4 }, { 712, 10, -3 }, { -13627, 10, -4 }, { -22516, 10, -4 }, { -18285, 10, -4 }, { -9212, 10, -4 }, { -10168, 10, -4 }, { 868, 10, -4 }, { 8842, 10, -4 }, { 13039, 10, -4 }, { 16112, 10, -4 }, { 3003, 10, -4 }, { -11455, 10, -4 }, { 4439, 10, -4 }, { 11822, 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 "0000116F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 892483, 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 { 35539, 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 { "10165383 225 15959237747990621876", "10967382 1 18270121197562584331", "1100329 8 16322034404292982203", "11132069 177 18270111314795259802", "11680986 33 18200044928084177299", "12251169 10 18341610378184855722", "12382932 28 18270679757885154755", "12553582 1 18334869281090195471", "12644460 14 18044686254198277449", "12696612 119 18410299120308893519", "13140716 1 18341325596326004722", "14022347 108 17829358820411495091", "14178342 30 18342183232786399347", "14181834 199 18115593788853343285", "14223421 5 18051126995645008106", "14790565 3 18118690057133077708", "15279307 12 17761498392589299348", "16945 1 18189902087525056467", "17357779 13 18193259802847490413", "19591789 44 16462778476738521787", "19930374 2 18120924010713238184", "20559304 39 18266180715170729201", "21029758 27 18334577962359659222", "21421861 104 18120399763401406531", "21524375 3 17688607364579959901", "22182313 1 17976546005568733549", "23184049 59 18413103948606542538", "2334 1 18412542119618616222", "23388829 49 18270954777752970055", "23419403 2 15544237417613938206", "23463225 33 18410573993746667147", "25147074 1 18198352934650516867", "2748010 2 17906744604900492045", "4409770 3 17682383763710098508", "484985 159 16090035844483194010", "6992083 37 18411692218546964689", "7064713 232 18201997724785032224", "7364860 26 18338808925731741549", "81228 2 17830190007988735065", "84936 31 16127246650782653102", "90316 7 18116424847871539200", "9925002 15 17412444102688974671" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3858, 10, -1 }, { 587, 10, -2 }, { 35, 10, -1 }, { 116, 10, -2 }, { 158, 10, -2 }, { 17, 10, -1 }, { 19, 10, -2 }, { -229, 10, -2 }, { -256, 10, -2 }, { -59, 10, -2 }, { 18, 10, -1 }, { -35, 10, -2 }, { 16, 10, -2 }, { -68, 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 { 852431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2048, 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 "2010.05.05" }, value ivec { 2, 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 { "31", "1 -0.57", "10 0.41", "11 0.12", "12 0.09", "13 -0.14", "14 0.54", "15 -0.15", "16 -0.15", "17 0.16", "18 0.16", "19 0.14", "2 -0.37", "20 -0.15", "21 0.1", "22 0.1", "23 0.1", "24 0.1", "25 0.1", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "34 0.15", "4 -0.62", "5 -0.62", "6 0.07", "7 -0.2", "8 -0.2", "9 0.41" } }, { 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 { 2, 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 5 acceptor", "3 2 4 9 cation", "6 4 9 11 13 16 17 rings", "6 5 10 12 15 18 20 rings", "7 2 3 9 10 11 12 14 rings" } } }, count { heavy-atom 20, 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 2 } } }