PC-Compounds ::= { { id { id cid 70192479 }, 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, 37, 38, 39 }, element { f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 21, 21, 21, 16, 24, 17, 25, 11, 15, 28, 10, 15, 15, 18, 10, 13, 18, 14, 12, 19, 20, 21, 16, 26, 17, 27, 17, 29, 22, 30, 23, 31, 23, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 58229, 10, -4 }, { 38504, 10, -4 }, { 45318, 10, -4 }, { -5776, 10, -3 }, { -46137, 10, -4 }, { 18207, 10, -4 }, { -3008, 10, -4 }, { -368, 10, -4 }, { -22323, 10, -4 }, { -16314, 10, -4 }, { 26494, 10, -4 }, { 39618, 10, -4 }, { -36246, 10, -4 }, { -24598, 10, -4 }, { 4241, 10, -4 }, { -44287, 10, -4 }, { -38452, 10, -4 }, { -13725, 10, -4 }, { 21442, 10, -4 }, { 47689, 10, -4 }, { 45283, 10, -4 }, { 29513, 10, -4 }, { 42637, 10, -4 }, { -62898, 10, -4 }, { -51059, 10, -4 }, { -40158, 10, -4 }, { -20201, 10, -4 }, { 23121, 10, -4 }, { -17442, 10, -4 }, { 1148, 10, -3 }, { 57943, 10, -4 }, { 25622, 10, -4 }, { 48929, 10, -4 }, { -61021, 10, -4 }, { -59215, 10, -4 }, { -73766, 10, -4 }, { -57046, 10, -4 }, { -57415, 10, -4 }, { -42759, 10, -4 } }, y { { 9878, 10, -4 }, { 17102, 10, -4 }, { 19087, 10, -4 }, { 4369, 10, -4 }, { -20491, 10, -4 }, { 6927, 10, -4 }, { -2173, 10, -4 }, { 21144, 10, -4 }, { 11989, 10, -4 }, { -516, 10, -4 }, { -4323, 10, -4 }, { -2918, 10, -4 }, { 13604, 10, -4 }, { -11232, 10, -4 }, { 8745, 10, -4 }, { 2725, 10, -4 }, { -9705, 10, -4 }, { 22452, 10, -4 }, { -16993, 10, -4 }, { -14181, 10, -4 }, { 10535, 10, -4 }, { -28258, 10, -4 }, { -26851, 10, -4 }, { 17462, 10, -4 }, { -28378, 10, -4 }, { 23564, 10, -4 }, { -2104, 10, -3 }, { 15715, 10, -4 }, { 32486, 10, -4 }, { -18554, 10, -4 }, { -13338, 10, -4 }, { -38115, 10, -4 }, { -35621, 10, -4 }, { 20708, 10, -4 }, { 2466, 10, -3 }, { 16929, 10, -4 }, { -36531, 10, -4 }, { -22366, 10, -4 }, { -32679, 10, -4 } }, z { { -837, 10, -3 }, { -13987, 10, -4 }, { 6507, 10, -4 }, { -312, 10, -3 }, { -7494, 10, -4 }, { 5232, 10, -4 }, { 1016, 10, -4 }, { 6497, 10, -4 }, { 2204, 10, -4 }, { 25, 10, -4 }, { 3569, 10, -4 }, { -94, 10, -3 }, { 1142, 10, -4 }, { -3216, 10, -4 }, { 4198, 10, -4 }, { -2109, 10, -4 }, { -4291, 10, -4 }, { 5422, 10, -4 }, { 6487, 10, -4 }, { -2532, 10, -4 }, { -4128, 10, -4 }, { 4897, 10, -4 }, { 387, 10, -4 }, { -719, 10, -4 }, { 3321, 10, -4 }, { 2966, 10, -4 }, { -4966, 10, -4 }, { 6521, 10, -4 }, { 7285, 10, -4 }, { 10486, 10, -4 }, { -6023, 10, -4 }, { 7275, 10, -4 }, { -825, 10, -4 }, { 9573, 10, -4 }, { -8108, 10, -4 }, { -1948, 10, -4 }, { -831, 10, -4 }, { 9899, 10, -4 }, { 9017, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042F0D5F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95514, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40632, 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 18410013247348929932", "10616163 171 18270962336668940910", "10906281 52 17987809497515504829", "11135609 187 18263086689915138276", "11796584 16 18131636681425597063", "12107183 9 17691125929001450032", "12236239 1 18334577915136254445", "12553582 1 18200580527227084391", "12788726 201 17774727450597261377", "13167823 11 18412261709741235878", "13533116 47 18339923714752900584", "14251764 18 18202002119475396921", "14528608 73 18408606989415317068", "14790565 3 18051696538911545937", "15183329 4 18201155460761552173", "15196674 1 18411697690578308659", "15250474 111 18339355249766650427", "15537594 2 18271531978518844015", "17492 89 18340487755781885918", "17834072 33 18409729551773926342", "17844677 252 18335707074654444317", "17857418 61 18341044121222738770", "18222031 100 15913323593738835672", "18681886 176 18337952398475144248", "20281475 54 18341891870399373273", "20645477 70 18339924805980821806", "21033648 29 14405183915839910441", "21054139 6 18336263543966387654", "21267235 1 18340773619792575762", "22950370 63 18413108368497233139", "235170 7 17385991875838449775", "23522609 53 18129405764244838049", "23559900 14 18340759373391070096", "239999 70 17917714634685882244", "25222932 49 18127689537619269494", "3004659 81 18336826386324028490", "312423 11 18270690761976397834", "314194 84 18270678796108398903", "329604 57 18336266846242519194", "335352 9 18341889646656249525", "3411729 13 16701152318847202624", "4073 2 18187088381287647987", "4214541 1 18339922589218384873", "4280585 95 17407410131253333462", "474 4 17967822665113291692", "5104073 3 18343017778927916587", "6328613 192 18411419467482886193", "67856867 119 18408597046866609912", "9709674 26 18336835195333945570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46599, 10, -2 }, { 1441, 10, -2 }, { 302, 10, -2 }, { 81, 10, -2 }, { 393, 10, -2 }, { 136, 10, -2 }, { -6, 10, -2 }, { 13, 10, -1 }, { -241, 10, -2 }, { -11, 10, -2 }, { 28, 10, -2 }, { -34, 10, -2 }, { -1, 10, -1 }, { -8, 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 { 1022014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 8, 30, 18, 24, 14, 15, 12, 29, 4, 6, 26, 23, 3, 17, 13, 16, 27, 28, 1, 9, 10, 20, 7, 21, 11, 19, 22, 5, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.34", "10 0.31", "11 0.1", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.72", "16 0.08", "17 0.08", "18 0.16", "19 -0.15", "2 -0.34", "20 -0.15", "21 1.16", "22 -0.15", "23 -0.15", "24 0.28", "25 0.28", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.36", "5 -0.36", "6 -0.6", "7 -0.62", "8 -0.62" } }, { 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 { 5, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "4 6 7 8 15 cation", "6 11 12 19 20 22 23 rings", "6 7 8 9 10 15 18 rings", "6 9 10 13 14 16 17 rings" } } }, count { heavy-atom 25, 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 4 } } }