PC-Compounds ::= { { id { id cid 43790308 }, 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 { s, o, o, o, o, o, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 3, 4, 8, 10, 17, 20, 9, 9, 11, 12, 24, 21, 29, 20, 13, 14, 15, 16, 17, 22, 23, 15, 25, 16, 26, 27, 28, 18, 19, 30, 20, 31, 32, 33, 34 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, 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, 30, 31, 32, 33, 34 }, conformers { { x { { -52565, 10, -4 }, { 35445, 10, -4 }, { -57622, 10, -4 }, { -57445, 10, -4 }, { 68847, 10, -4 }, { 51878, 10, -4 }, { 6747, 10, -4 }, { -55049, 10, -4 }, { 56628, 10, -4 }, { -35149, 10, -4 }, { -7321, 10, -4 }, { 14526, 10, -4 }, { -28169, 10, -4 }, { -28217, 10, -4 }, { -14255, 10, -4 }, { -14303, 10, -4 }, { 29137, 10, -4 }, { 379, 10, -2 }, { 50394, 10, -4 }, { 48376, 10, -4 }, { -49784, 10, -4 }, { 13205, 10, -4 }, { 11574, 10, -4 }, { 11343, 10, -4 }, { -33361, 10, -4 }, { -33439, 10, -4 }, { -9216, 10, -4 }, { -9018, 10, -4 }, { -56095, 10, -4 }, { 35593, 10, -4 }, { 5968, 10, -3 }, { -5026, 10, -3 }, { -39485, 10, -4 }, { -55871, 10, -4 } }, y { { 767, 10, -4 }, { -3162, 10, -4 }, { 897, 10, -3 }, { 3121, 10, -4 }, { -9758, 10, -4 }, { -23115, 10, -4 }, { 4844, 10, -4 }, { -15683, 10, -4 }, { -11423, 10, -4 }, { 1965, 10, -4 }, { 3877, 10, -4 }, { 8149, 10, -4 }, { 523, 10, -3 }, { -344, 10, -4 }, { 6184, 10, -4 }, { 612, 10, -4 }, { 8769, 10, -4 }, { 19176, 10, -4 }, { 13258, 10, -4 }, { -343, 10, -4 }, { -21095, 10, -4 }, { 649, 10, -4 }, { 17915, 10, -4 }, { 3008, 10, -4 }, { 7029, 10, -4 }, { -2971, 10, -4 }, { 8726, 10, -4 }, { -1225, 10, -4 }, { -22425, 10, -4 }, { 29715, 10, -4 }, { 18339, 10, -4 }, { -13714, 10, -4 }, { -2448, 10, -3 }, { -2969, 10, -3 } }, z { { -209, 10, -3 }, { 326, 10, -3 }, { 8842, 10, -4 }, { -15614, 10, -4 }, { -4725, 10, -4 }, { -777, 10, -4 }, { -3198, 10, -4 }, { 1817, 10, -4 }, { -1839, 10, -4 }, { -2418, 10, -4 }, { -2929, 10, -4 }, { 8338, 10, -4 }, { 9208, 10, -4 }, { -143, 10, -2 }, { 8953, 10, -4 }, { -14556, 10, -4 }, { 4844, 10, -4 }, { 2806, 10, -4 }, { -227, 10, -4 }, { 176, 10, -4 }, { 14428, 10, -4 }, { 16232, 10, -4 }, { 12366, 10, -4 }, { -12054, 10, -4 }, { 18579, 10, -4 }, { -23456, 10, -4 }, { 1823, 10, -3 }, { -23875, 10, -4 }, { -5864, 10, -4 }, { 3421, 10, -4 }, { -242, 10, -3 }, { 2247, 10, -3 }, { 13049, 10, -4 }, { 17379, 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 "029C2FE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 381962, 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 { 55932, 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 { "10366900 7 15791729711056862976", "10670039 82 14346070855527947710", "10968037 39 13623533454654518493", "12236239 1 17917991685070843888", "12390115 104 16734095740246915341", "12596602 18 18341897428224230649", "12616971 3 17703784842875077348", "12633257 1 16343983641122138496", "13288520 33 17967813890769263091", "13403585 85 11383837069474013667", "13533116 47 18202280304048080088", "13631057 29 11314612942866445049", "13668630 136 18410576171917942086", "13685833 64 18410855443739537946", "13862211 1 17060331946771590917", "13955234 65 18200305650127249400", "14251764 18 17346595288258103916", "14251764 30 18187364324641548820", "14461889 52 18191020321432377616", "14528608 73 12829493644981280894", "15183329 4 18335416833501549256", "15352257 5 18259988179831728578", "17844677 252 18410862074515564825", "17857418 61 17632291268168556622", "18222031 100 16877659093243233132", "18335252 98 18263649635134794192", "20621476 21 17968952997152591067", "20645477 70 18408039598813871290", "21267235 1 18059862740719634246", "21623969 137 18272657861029767230", "220451 1 17988645245762379604", "22061861 79 18334853913728865622", "221357 26 18261106349367020588", "2297311 6 17095526171267525813", "2303208 19 18186523215178210459", "23035841 295 18040715866175675171", "23081809 10 17703790344707188153", "23402539 116 16128651955845435825", "23522609 53 17273156780166534329", "23536379 177 18343019990946960057", "23559900 14 18261951946532989625", "3004659 81 17489873743780153220", "34797466 226 16732995219232771894", "351380 3 18060135406597328894", "4073 2 18187088389903729074", "46194498 28 18113618989536107492", "465052 167 18272655641090344326", "5104073 3 16128084684632571635", "542803 24 18341893013040346649", "559249 180 17703507696961507237", "59755656 215 17894907395564598571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39173, 10, -2 }, { 1746, 10, -2 }, { 165, 10, -2 }, { 12, 10, -1 }, { 767, 10, -2 }, { 84, 10, -2 }, { 18, 10, -2 }, { 571, 10, -2 }, { 39, 10, -2 }, { 121, 10, -2 }, { -38, 10, -2 }, { -165, 10, -2 }, { 4, 10, -2 }, { 119, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 813996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2241, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 42, 8, 9, 34, 38, 11, 4, 31, 5, 22, 19, 28, 25, 23, 2, 41, 39, 16, 29, 3, 40, 17, 7, 13, 36, 20, 33, 32, 10, 35, 27, 37, 21, 14, 18, 6, 30, 15, 24, 12 } } } } }, 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 1.45", "10 -0.01", "11 0.1", "12 0.55", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.04", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.22", "21 0.36", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.42", "3 -0.65", "30 0.15", "31 0.15", "4 -0.65", "5 -0.52", "6 -0.52", "7 -0.87", "8 -0.91", "9 0.96" } }, { 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 { 6, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "5 2 17 18 19 20 rings", "6 10 11 13 14 15 16 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 } } }