PC-Compounds ::= { { id { id cid 64159898 }, 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 }, element { o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 12, 13, 6, 6, 12, 13, 29, 19, 8, 9, 12, 20, 10, 21, 22, 11, 23, 24, 13, 25, 26, 14, 27, 28, 15, 16, 17, 30, 18, 31, 19, 32, 19, 33 }, order { double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 20, parity any, type tetrahedral } }, 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 }, conformers { { x { { -24137, 10, -4 }, { -65598, 10, -4 }, { 60787, 10, -4 }, { 59177, 10, -4 }, { -44684, 10, -4 }, { 54089, 10, -4 }, { -24845, 10, -4 }, { -32691, 10, -4 }, { -10089, 10, -4 }, { -47186, 10, -4 }, { -1327, 10, -4 }, { -30863, 10, -4 }, { -53449, 10, -4 }, { 13282, 10, -4 }, { 20931, 10, -4 }, { 19155, 10, -4 }, { 34451, 10, -4 }, { 32675, 10, -4 }, { 40323, 10, -4 }, { -25874, 10, -4 }, { -28455, 10, -4 }, { -32162, 10, -4 }, { -8418, 10, -4 }, { -6963, 10, -4 }, { -47994, 10, -4 }, { -52932, 10, -4 }, { -2869, 10, -4 }, { -4053, 10, -4 }, { -48871, 10, -4 }, { 1646, 10, -3 }, { 13288, 10, -4 }, { 40098, 10, -4 }, { 36911, 10, -4 } }, y { { -19542, 10, -4 }, { -8, 10, -2 }, { 10528, 10, -4 }, { -10578, 10, -4 }, { -9809, 10, -4 }, { 14, 10, -4 }, { 4599, 10, -4 }, { 1391, 10, -3 }, { 4308, 10, -4 }, { 1447, 10, -3 }, { 372, 10, -4 }, { -9377, 10, -4 }, { 742, 10, -4 }, { 283, 10, -4 }, { 11853, 10, -4 }, { -11376, 10, -4 }, { 11765, 10, -4 }, { -11467, 10, -4 }, { 104, 10, -4 }, { 8259, 10, -4 }, { 24018, 10, -4 }, { 10331, 10, -4 }, { -2532, 10, -4 }, { 14254, 10, -4 }, { 1882, 10, -3 }, { 20737, 10, -4 }, { 7382, 10, -4 }, { -9482, 10, -4 }, { -19068, 10, -4 }, { 21001, 10, -4 }, { -20443, 10, -4 }, { 20964, 10, -4 }, { -20728, 10, -4 } }, z { { -332, 10, -3 }, { 3644, 10, -4 }, { 2703, 10, -4 }, { 8523, 10, -4 }, { 129, 10, -4 }, { 4121, 10, -4 }, { -1932, 10, -4 }, { 7266, 10, -4 }, { 1949, 10, -4 }, { 2759, 10, -4 }, { -9923, 10, -4 }, { -1611, 10, -4 }, { 2424, 10, -4 }, { -6217, 10, -4 }, { -7701, 10, -4 }, { -1302, 10, -4 }, { -4275, 10, -4 }, { 2124, 10, -4 }, { 638, 10, -4 }, { -12238, 10, -4 }, { 7052, 10, -4 }, { 17631, 10, -4 }, { 10372, 10, -4 }, { 5399, 10, -4 }, { -7266, 10, -4 }, { 9666, 10, -4 }, { -18232, 10, -4 }, { -13863, 10, -4 }, { -76, 10, -4 }, { -11501, 10, -4 }, { -85, 10, -4 }, { -5561, 10, -4 }, { 5923, 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 "03D3009A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 457907, 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 { 40679, 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 { "10354089 29 18412263935114277532", "11089746 13 17846771923172346341", "11315181 36 18408042931207553825", "12107183 9 17689717458859116281", "12236239 1 18408040714671872818", "12251169 10 18410294709234952133", "12507557 5 18272652354886871073", "12596602 18 18408603647588051744", "12730499 353 13039188125932763308", "12916748 109 17203615865259756440", "13167823 11 18335421278882488099", "13403585 85 18343861117374000177", "13533116 47 17489309624957519022", "13668630 136 15719397230711331041", "14251764 18 18335139816685002541", "14341114 176 18412830166248503202", "14386348 63 15285359509219132297", "15527383 91 18113336418693902364", "1813 80 17023191483267099134", "19050596 39 18409732884568269476", "19489759 90 18131913750113917321", "200 152 18410008849075526437", "21065198 48 18340207388473324584", "21150785 3 11963396220101740738", "21267235 1 18335710428923500310", "221357 26 9079117747837134882", "22224240 67 18114177567096484064", "23402539 116 18343578556265981229", "23559900 14 18270394005411453425", "26918003 58 18040438806346216825", "300161 21 18412258428496647285", "34797466 226 17489315213126539996", "3545911 37 18343304755704796708", "4073 2 17968663830042005154", "42 15 18187367623023425437", "4214541 1 18410012122278657309", "5104073 3 18337113474406147337", "542803 24 17632296769768558956", "59755656 215 18130234765983722806", "59755656 520 14117796908215164269", "67856867 119 18265053702825613788" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35757, 10, -2 }, { 1501, 10, -2 }, { 149, 10, -2 }, { 81, 10, -2 }, { 84, 10, -2 }, { 13, 10, -2 }, { 5, 10, -2 }, { -64, 10, -2 }, { -376, 10, -2 }, { -25, 10, -2 }, { -1, 10, -2 }, { 23, 10, -2 }, { -6, 10, -2 }, { -72, 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 { 753554, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1992, 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, 34, 13, 30, 20, 3, 15, 33, 14, 4, 32, 12, 28, 22, 2, 11, 19, 16, 7, 29, 21, 18, 8, 31, 9, 6, 26, 5, 10, 23, 24, 17, 27, 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 { "22", "1 -0.57", "10 0.06", "11 0.14", "12 0.57", "13 0.57", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.13", "2 -0.57", "29 0.37", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.52", "5 -0.49", "6 0.91", "7 0.06" } }, { 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 { 48, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "6 14 15 16 17 18 19 rings", "6 5 7 8 10 12 13 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }