PC-Compounds ::= { { id { id cid 11572869 }, 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, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 22, 22 }, aid2 { 10, 12, 18, 35, 21, 6, 11, 25, 6, 7, 10, 9, 8, 16, 11, 13, 12, 14, 23, 24, 15, 17, 18, 26, 20, 27, 19, 28, 22, 29, 21, 30, 19, 31, 21, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, 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 }, conformers { { x { { 21961, 10, -4 }, { -58631, 10, -4 }, { 59677, 10, -4 }, { -3653, 10, -4 }, { -169, 10, -4 }, { 5491, 10, -4 }, { -13562, 10, -4 }, { -22862, 10, -4 }, { 18973, 10, -4 }, { 10348, 10, -4 }, { -17515, 10, -4 }, { 27782, 10, -4 }, { -36803, 10, -4 }, { 25236, 10, -4 }, { -25995, 10, -4 }, { -1874, 10, -3 }, { 41121, 10, -4 }, { -45165, 10, -4 }, { -3977, 10, -3 }, { 38544, 10, -4 }, { 47483, 10, -4 }, { -1375, 10, -3 }, { 7158, 10, -4 }, { 13322, 10, -4 }, { -268, 10, -4 }, { -4136, 10, -3 }, { 19143, 10, -4 }, { -21865, 10, -4 }, { -2648, 10, -3 }, { 47622, 10, -4 }, { -46216, 10, -4 }, { 43116, 10, -4 }, { -17723, 10, -4 }, { -642, 10, -3 }, { -60648, 10, -4 } }, y { { -187, 10, -2 }, { 6824, 10, -4 }, { 8771, 10, -4 }, { 13158, 10, -4 }, { -10857, 10, -4 }, { 2865, 10, -4 }, { -13247, 10, -4 }, { -1487, 10, -4 }, { 4613, 10, -4 }, { -2171, 10, -3 }, { 11439, 10, -4 }, { -6754, 10, -4 }, { -2815, 10, -4 }, { 17759, 10, -4 }, { 2262, 10, -3 }, { -26844, 10, -4 }, { -5501, 10, -4 }, { 838, 10, -3 }, { 21091, 10, -4 }, { 19283, 10, -4 }, { 7602, 10, -4 }, { -3649, 10, -3 }, { -3123, 10, -3 }, { -23341, 10, -4 }, { 22649, 10, -4 }, { -12621, 10, -4 }, { 26607, 10, -4 }, { 32609, 10, -4 }, { -29242, 10, -4 }, { -13849, 10, -4 }, { 29831, 10, -4 }, { 29009, 10, -4 }, { -46559, 10, -4 }, { -34988, 10, -4 }, { -2637, 10, -4 } }, z { { 6315, 10, -4 }, { 2735, 10, -4 }, { -534, 10, -4 }, { -2201, 10, -4 }, { -37, 10, -3 }, { -911, 10, -4 }, { 354, 10, -4 }, { 513, 10, -4 }, { -232, 10, -4 }, { -1396, 10, -4 }, { -1026, 10, -4 }, { 2652, 10, -4 }, { 1734, 10, -4 }, { -1843, 10, -4 }, { -1362, 10, -4 }, { 453, 10, -4 }, { 2805, 10, -4 }, { 1461, 10, -4 }, { -101, 10, -4 }, { -1906, 10, -4 }, { -9, 10, -4 }, { -7131, 10, -4 }, { 2843, 10, -4 }, { -11839, 10, -4 }, { -2975, 10, -4 }, { 2868, 10, -4 }, { -3263, 10, -4 }, { -2565, 10, -4 }, { 7681, 10, -4 }, { 5174, 10, -4 }, { -337, 10, -4 }, { -3312, 10, -4 }, { -6224, 10, -4 }, { -14963, 10, -4 }, { 3736, 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 "00B0968500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 874332, 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 { 50826, 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 { "10 15 18261389001344216168", "10319926 262 18127108962285227192", "10411042 1 17618503624032363199", "10493431 412 18410011035203304585", "10616163 171 18338517555234718534", "10967382 1 18410292475820289876", "1100329 8 18339081621784905641", "11370993 70 18410853226945738397", "12107183 9 17616530653595157601", "12390115 104 18200327510856807297", "12403814 3 17676481748564140861", "12788726 201 18193543687338381307", "12838862 33 18337653278791937437", "13140716 1 18121508122308163217", "13583140 156 16950551182378695177", "138480 1 17546446678687074967", "14787075 74 18272364266171727089", "14790565 3 18339930328855577457", "15042514 8 18265057019130936995", "15131766 46 15938117701731478748", "15196674 1 18337390443962066360", "16087824 20 18339640149272543767", "19591789 44 18337953376772606767", "20510252 161 18272090440141796601", "20739085 24 18047497546532768521", "21033648 29 18340190930386376785", "21236236 1 18270118041030744655", "21267235 1 18336836307307903738", "21421861 104 17823123546258477530", "21524375 3 18334860493682098921", "22182313 1 18197805299912812879", "23227448 37 18412262873677113518", "23402539 116 18342733048724593725", "23557571 272 18128826415773301750", "23558518 356 17900822965927678528", "23559900 14 18272653446593988974", "25147074 1 18261659455223685970", "2748010 2 18264778657857563135", "335352 9 18410575063948138446", "34934 24 18334855026115164010", "350125 39 18409730672665665945", "3545911 37 18411420609564092888", "4214541 1 18410293640062655020", "474 4 17749114417438258836", "474229 33 18410856556093902039", "5104073 3 18335139743765686736", "5486654 2 18413672409398916173", "59755656 215 18342184336935775508", "633830 44 17986110704283757213", "69090 78 18409445882221791347", "7808743 9 18338514248489624448", "7832392 63 18410289242247986182", "9709674 26 18412831282576497254" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 1012, 10, -2 }, { 314, 10, -2 }, { 66, 10, -2 }, { 294, 10, -2 }, { 221, 10, -2 }, { 1, 10, -2 }, { -584, 10, -2 }, { -66, 10, -2 }, { -155, 10, -2 }, { 45, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { -4, 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 { 967994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 224, 10, 0 } } } } }, 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 } } } } }, 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 -0.36", "10 0.42", "11 0.1", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.14", "18 0.08", "19 -0.15", "2 -0.53", "20 -0.14", "21 0.54", "22 -0.3", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "4 -0.6", "5 -0.14", "6 0.1", "7 -0.03", "8 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 { 16, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 1 5 6 9 10 12 rings", "6 4 5 6 7 8 11 rings", "6 8 11 13 15 18 19 rings", "6 9 12 14 17 20 21 rings" } } }, count { heavy-atom 22, 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 11 } } }