PC-Compounds ::= { { id { id cid 69592082 }, 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, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 10, 6, 15, 17, 5, 8, 9, 7, 18, 7, 12, 19, 10, 20, 11, 21, 13, 13, 23, 14, 22, 24, 16, 25, 16, 17, 26 }, order { single, double, single, triple, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 4, lbottom 18, right 7, rtop 6, rbottom 19, parity any, 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 { { 5278, 10, -3 }, { -21829, 10, -4 }, { -43862, 10, -4 }, { 2091, 10, -3 }, { 6425, 10, -4 }, { -16992, 10, -4 }, { -2321, 10, -4 }, { 28955, 10, -4 }, { 26756, 10, -4 }, { 42845, 10, -4 }, { 40648, 10, -4 }, { -24928, 10, -4 }, { 48692, 10, -4 }, { -38718, 10, -4 }, { -35279, 10, -4 }, { -44072, 10, -4 }, { -40011, 10, -4 }, { 2686, 10, -4 }, { 1233, 10, -4 }, { 24437, 10, -4 }, { 20929, 10, -4 }, { -20717, 10, -4 }, { 45206, 10, -4 }, { 59501, 10, -4 }, { -45279, 10, -4 }, { -54823, 10, -4 } }, y { { -22158, 10, -4 }, { -3655, 10, -4 }, { -29201, 10, -4 }, { 1277, 10, -4 }, { -29, 10, -4 }, { 8879, 10, -4 }, { 10223, 10, -4 }, { -9781, 10, -4 }, { 13598, 10, -4 }, { -8519, 10, -4 }, { 1486, 10, -3 }, { 20095, 10, -4 }, { 3802, 10, -4 }, { 18331, 10, -4 }, { -4978, 10, -4 }, { 5588, 10, -4 }, { -18332, 10, -4 }, { -10205, 10, -4 }, { 20417, 10, -4 }, { -1941, 10, -3 }, { 22432, 10, -4 }, { 30027, 10, -4 }, { 24438, 10, -4 }, { 4932, 10, -4 }, { 26872, 10, -4 }, { 4123, 10, -4 } }, z { { -5004, 10, -4 }, { 592, 10, -4 }, { 3196, 10, -4 }, { 963, 10, -4 }, { 78, 10, -3 }, { -907, 10, -4 }, { -547, 10, -4 }, { -1789, 10, -4 }, { 3897, 10, -4 }, { -161, 10, -3 }, { 408, 10, -3 }, { -2701, 10, -4 }, { 1324, 10, -4 }, { -2971, 10, -4 }, { 274, 10, -4 }, { -1461, 10, -4 }, { 1885, 10, -4 }, { 1679, 10, -4 }, { -1759, 10, -4 }, { -4096, 10, -4 }, { 6328, 10, -4 }, { -3876, 10, -4 }, { 6416, 10, -4 }, { 1513, 10, -4 }, { -4355, 10, -4 }, { -166, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0425E41200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 412993, 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 { 20298, 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 { "10616163 171 18410292506244328707", "10680689 15 18186806850792743257", "11405975 8 18341613672551398312", "11552529 35 17631450245111492495", "11796584 16 18338233744180881810", "12757275 245 18407760352703725443", "12916754 54 18412548725288886633", "13167823 11 18410290311431319622", "13255334 9 18411422799881564286", "13675066 3 18131061632797131384", "14341114 176 18411706460695844272", "15042514 8 18335427889812842985", "15196674 1 18411136943937621038", "15961568 22 17749390429591863396", "17492 89 18410012173517831294", "17834072 33 18260271875685988580", "17844677 252 18411707577598389752", "18186145 218 18113893823812941116", "19141452 34 18408606942329211589", "193927 3 17750525142586252843", "1986462 14 18335702723762811813", "200 152 17846492608527307761", "20645477 56 18190180092717324997", "20645477 70 18200875072385018582", "21065198 57 18411980230590851148", "21065199 12 18342172289014725464", "21065201 7 18334006173115850568", "21267235 1 18410863126681727917", "221490 88 18412547621904083194", "22393880 68 18261106327475251138", "23402539 116 18186513332405747333", "23557571 272 18342741788841109837", "23559900 14 18411693266751463880", "239999 70 18342459214990801982", "26918003 58 18201153269790031232", "2871803 45 18334006224671457571", "3268164 11 16805313384288198509", "3545911 37 18410292484505618269", "4073 2 18261115192556606914", "4214541 1 18410855425879518025", "4990 188 18409730621716492800", "5104073 3 18343017779217878504", "5281201 14 18408606946529324508", "542803 24 13984668018458572140", "58051976 100 18337669724242260927", "59755656 520 18265331708460350573", "633830 44 16805333171171089996", "7495541 125 17988920119727738888", "77779 3 18411418406034840964", "7970288 3 17978790435266693671", "9709674 26 18335143141063783122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34176, 10, -2 }, { 1262, 10, -2 }, { 247, 10, -2 }, { 67, 10, -2 }, { 388, 10, -2 }, { 128, 10, -2 }, { 1, 10, -2 }, { 46, 10, -1 }, { 37, 10, -2 }, { -157, 10, -2 }, { -4, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { 122, 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 { 724804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1883, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 5, 3, 6, 4, 8, 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 { "26", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.38", "16 -0.15", "17 0.48", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "4 0.03", "5 -0.18", "6 0.34", "7 -0.18", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 6 12 14 15 16 rings", "6 4 8 9 10 11 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }