PC-Compounds ::= { { id { id cid 21814519 }, 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 }, element { o, o, o, o, 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 }, isotope { { aid 28, value 2 }, { aid 29, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 6, 7, 10, 28, 8, 13, 29, 6, 8, 10, 12, 9, 11, 11, 15, 16, 14, 20, 13, 21, 14, 22, 17, 23, 18, 24, 19, 25, 19, 26, 27 }, order { single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 239, 10, -3 }, { -37403, 10, -4 }, { -13141, 10, -4 }, { -40809, 10, -4 }, { -17184, 10, -4 }, { -11212, 10, -4 }, { 10528, 10, -4 }, { -8583, 10, -4 }, { 24974, 10, -4 }, { -31098, 10, -4 }, { 598, 10, -3 }, { -19143, 10, -4 }, { -33044, 10, -4 }, { -39006, 10, -4 }, { 33139, 10, -4 }, { 30456, 10, -4 }, { 46786, 10, -4 }, { 44102, 10, -4 }, { 52267, 10, -4 }, { 12546, 10, -4 }, { -14524, 10, -4 }, { -49842, 10, -4 }, { 29047, 10, -4 }, { 24236, 10, -4 }, { 53143, 10, -4 }, { 48374, 10, -4 }, { 62892, 10, -4 }, { -30933, 10, -4 }, { -50166, 10, -4 } }, y { { -8206, 10, -4 }, { 19394, 10, -4 }, { 29346, 10, -4 }, { -27832, 10, -4 }, { 6137, 10, -4 }, { -6421, 10, -4 }, { 2991, 10, -4 }, { 1803, 10, -3 }, { -68, 10, -4 }, { 7357, 10, -4 }, { 15581, 10, -4 }, { -17863, 10, -4 }, { -16687, 10, -4 }, { -4104, 10, -4 }, { 5257, 10, -4 }, { -8279, 10, -4 }, { 2371, 10, -4 }, { -11164, 10, -4 }, { -5839, 10, -4 }, { 24179, 10, -4 }, { -27675, 10, -4 }, { -3175, 10, -4 }, { 11637, 10, -4 }, { -12493, 10, -4 }, { 6506, 10, -4 }, { -17553, 10, -4 }, { -8087, 10, -4 }, { 26591, 10, -4 }, { -25183, 10, -4 } }, z { { -649, 10, -4 }, { 1402, 10, -4 }, { 2255, 10, -4 }, { -227, 10, -3 }, { 415, 10, -4 }, { -544, 10, -4 }, { 163, 10, -4 }, { 1367, 10, -4 }, { 29, 10, -4 }, { 48, 10, -3 }, { 119, 10, -3 }, { -1443, 10, -4 }, { -1382, 10, -4 }, { -423, 10, -4 }, { -9947, 10, -4 }, { 9883, 10, -4 }, { -10071, 10, -4 }, { 9761, 10, -4 }, { -217, 10, -4 }, { 1933, 10, -4 }, { -2191, 10, -4 }, { -375, 10, -4 }, { -17743, 10, -4 }, { 17744, 10, -4 }, { -17846, 10, -4 }, { 17435, 10, -4 }, { -313, 10, -4 }, { 1953, 10, -4 }, { -2088, 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 "014CDCF700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585542, 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 { 3555, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18334857216622168947", "10319926 262 18199163141687050242", "10411042 1 18267866280051288423", "10616163 171 18411420587857381742", "11045515 52 17894628175414343277", "11046707 91 18412544327252762435", "11132069 177 18343022146819835529", "12107183 9 17613711519219855490", "12236239 1 17967534558042197342", "12390115 104 17771358469660857425", "12403814 3 17676207927440944605", "12553582 1 18268423706133558631", "13103583 49 17975731512439891771", "13140716 1 18342738550514708217", "13167823 11 18260548918219467762", "13288520 33 18413110571456785822", "13760787 19 18259985946416449242", "13862211 1 18340764927580660903", "14790565 3 17980487763144337345", "15042514 8 18410859837301223259", "15196674 1 18411419548385313460", "15536298 74 18270398424901197776", "16752209 62 18337940221308930131", "16945 1 18341333292991879265", "17492 89 18335984173381909450", "17804303 29 18343864437309548553", "18186145 218 14706928449527778020", "18222031 100 18129938022039662823", "18681886 176 18410575120156979990", "18915474 69 18261393368972040598", "19422 9 18259984881491517026", "200 152 18040154028581924954", "20281475 54 18334570244171741466", "20510252 161 18129381492983240872", "21029758 27 18261962946117924453", "21033648 29 16486964073068588122", "21267235 1 18409456907234431347", "22646028 1 18186800271118876658", "22646028 28 18333447647231996994", "2297311 6 18272663341708100206", "23366157 5 18044372966288463876", "23402539 116 18410569570146675740", "23557571 272 18131081410746924982", "23559900 14 18128826248665132046", "2748010 2 18198048369418218629", "3004659 81 18114176454262506982", "335352 9 18411698808060648551", "4214541 1 18409729539073640796", "465052 167 18197506340250970679", "474 4 17314523711087127132", "5104073 3 18341894125325808584", "559249 180 18262231106532838082", "573450 72 18335414643363705354", "633830 44 16153709778180799892", "67856867 119 18260828246250854052", "7364860 26 17911239747410579361", "7970288 3 18268706293349154247", "8863177 126 17610069228230020627", "9709674 26 18271811151319250886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36753, 10, -2 }, { 977, 10, -2 }, { 232, 10, -2 }, { 83, 10, -2 }, { 66, 10, -1 }, { 37, 10, -2 }, { -1, 10, -2 }, { -347, 10, -2 }, { -52, 10, -2 }, { -297, 10, -2 }, { 12, 10, -2 }, { 81, 10, -2 }, { -6, 10, -2 }, { -9, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 822398, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1934, 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 { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.16", "10 0.08", "11 -0.14", "12 -0.15", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.57", "4 -0.53", "5 0.09", "6 0.08", "7 0.05", "8 0.47", "9 0.03" } }, { 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 { 1, 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 2 donor", "1 3 acceptor", "1 4 donor", "6 1 5 6 7 8 11 rings", "6 5 6 10 12 13 14 rings", "6 9 15 16 17 18 19 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 2, covalent-unit 1, tautomers 12 } } }