PC-Compounds ::= { { id { id cid 274127 }, 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 }, element { o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 21, 21 }, aid2 { 12, 13, 17, 32, 18, 33, 20, 34, 22, 23, 35, 23, 9, 10, 11, 12, 15, 13, 16, 14, 24, 25, 17, 18, 23, 26, 27, 19, 28, 21, 29, 20, 22, 20, 30, 22, 31 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { 19152, 10, -4 }, { 25291, 10, -4 }, { 39782, 10, -4 }, { 581, 10, -3 }, { 33938, 10, -4 }, { -51217, 10, -4 }, { -48547, 10, -4 }, { -726, 10, -3 }, { -4228, 10, -4 }, { 2945, 10, -4 }, { -21687, 10, -4 }, { 8908, 10, -4 }, { 16612, 10, -4 }, { -29618, 10, -4 }, { -13917, 10, -4 }, { 92, 10, -3 }, { 1237, 10, -3 }, { 26875, 10, -4 }, { -10523, 10, -4 }, { 2629, 10, -4 }, { 10957, 10, -4 }, { 24721, 10, -4 }, { -43914, 10, -4 }, { -22163, 10, -4 }, { -2652, 10, -3 }, { -25117, 10, -4 }, { -29833, 10, -4 }, { -24393, 10, -4 }, { -8989, 10, -4 }, { -18304, 10, -4 }, { 9282, 10, -4 }, { 30651, 10, -4 }, { 39738, 10, -4 }, { -2235, 10, -4 }, { -60506, 10, -4 } }, y { { 6156, 10, -4 }, { 32171, 10, -4 }, { -11895, 10, -4 }, { 51628, 10, -4 }, { -38674, 10, -4 }, { -1461, 10, -3 }, { -14123, 10, -4 }, { -3306, 10, -4 }, { 1118, 10, -3 }, { -12152, 10, -4 }, { -6818, 10, -4 }, { 15125, 10, -4 }, { -7432, 10, -4 }, { -8899, 10, -4 }, { 21293, 10, -4 }, { -26607, 10, -4 }, { 28616, 10, -4 }, { -16015, 10, -4 }, { 34794, 10, -4 }, { 38459, 10, -4 }, { -35355, 10, -4 }, { -30677, 10, -4 }, { -12858, 10, -4 }, { -15976, 10, -4 }, { 431, 10, -4 }, { -16852, 10, -4 }, { 307, 10, -4 }, { 19138, 10, -4 }, { -30581, 10, -4 }, { 42323, 10, -4 }, { -46032, 10, -4 }, { 24068, 10, -4 }, { -2178, 10, -4 }, { 56967, 10, -4 }, { -17055, 10, -4 } }, z { { 1243, 10, -4 }, { 3808, 10, -4 }, { 4025, 10, -4 }, { 1336, 10, -4 }, { 1473, 10, -4 }, { 14276, 10, -4 }, { -8276, 10, -4 }, { -4111, 10, -4 }, { -2749, 10, -4 }, { -273, 10, -3 }, { -6957, 10, -4 }, { -13, 10, -3 }, { 31, 10, -4 }, { 5795, 10, -4 }, { -3953, 10, -4 }, { -3894, 10, -4 }, { 1254, 10, -4 }, { 1434, 10, -4 }, { -2581, 10, -4 }, { 24, 10, -4 }, { -2539, 10, -4 }, { 232, 10, -4 }, { 2988, 10, -4 }, { -12984, 10, -4 }, { -13597, 10, -4 }, { 11849, 10, -4 }, { 11734, 10, -4 }, { -5797, 10, -4 }, { -5755, 10, -4 }, { -3542, 10, -4 }, { -3367, 10, -4 }, { 4335, 10, -4 }, { 4554, 10, -4 }, { 163, 10, -4 }, { 12287, 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 "00042ECF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 618646, 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 { 5594, 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 { "10411042 1 18339078177374303519", "10493431 412 17763745794557160857", "10967382 1 18266735964448151428", "1100329 8 17978790435128679576", "11578080 2 16840459209093086771", "11582403 64 16382197271388984279", "12553582 1 18411696582260748070", "12788726 201 17758670054163028675", "13134695 92 18409445882459629735", "13140716 1 18410854399313444395", "138480 1 18410854373696614783", "14178342 30 17831004737921437378", "14787075 74 18113905974270595018", "14790565 3 18193568988727016684", "14955137 171 18337397153250057210", "15042514 8 17833834863328162683", "15927050 60 17764032767313322830", "16087824 20 17906733597491013661", "18785283 64 18191873537780879147", "19591789 44 17832990820607642828", "20101258 96 18267870479853817362", "20510252 161 16830363274320555184", "20739085 24 18335994167617378097", "21041028 32 18337954467763281095", "2255824 54 18268997664272412167", "2334 1 18411129238898388308", "23419403 2 17969477420805690407", "23558518 356 17901395485263862490", "23845131 108 17544758288952580643", "2748010 2 18268409279527847716", "3091708 16 9284411970584801665", "3178227 256 18048054126738051113", "335352 9 15670968532544019732", "3380486 145 18265628576135581321", "3421961 26 18409733988860382155", "352729 6 17620750587901991406", "3886686 26 16758561333658220040", "474 4 18052820544578951123", "5104073 3 16539322516388641816", "54173680 148 17977946782764880398", "58807428 26 17908410699866013416", "59554788 170 18270685264519252470", "6443956 14 18408886213855590351", "81228 2 17833808509298071105", "9709674 26 17478040567165427862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43224, 10, -2 }, { 643, 10, -2 }, { 617, 10, -2 }, { 77, 10, -2 }, { 53, 10, -1 }, { 786, 10, -2 }, { -5, 10, -2 }, { -461, 10, -2 }, { -12, 10, -2 }, { -625, 10, -2 }, { -142, 10, -2 }, { -16, 10, -2 }, { 56, 10, -2 }, { 46, 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 { 95513, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2288, 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, 6, 3, 4, 5, 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 { "30", "1 -0.16", "11 0.14", "12 0.08", "13 0.08", "14 0.06", "15 -0.15", "16 -0.15", "17 0.08", "18 0.09", "19 -0.15", "2 -0.53", "20 0.08", "21 -0.14", "22 0.54", "23 0.66", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.45", "33 0.45", "34 0.45", "35 0.5", "4 -0.53", "5 -0.57", "6 -0.65", "7 -0.57", "8 -0.17", "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 { 3, 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 1 acceptor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 6 7 23 anion", "6 1 8 9 10 12 13 rings", "6 10 13 16 18 21 22 rings", "6 9 12 15 17 19 20 rings" } } }, count { heavy-atom 23, 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 38 } } }