PC-Compounds ::= { { id { id cid 1837 }, 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 { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 8, 21, 6, 13, 14, 4, 5, 8, 6, 16, 17, 7, 9, 18, 19, 11, 20, 10, 22, 12, 15, 12, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 13281, 10, -4 }, { -38615, 10, -4 }, { -338, 10, -3 }, { -16761, 10, -4 }, { 8275, 10, -4 }, { -25526, 10, -4 }, { 18582, 10, -4 }, { 14, 10, -4 }, { 11053, 10, -4 }, { 24009, 10, -4 }, { 31582, 10, -4 }, { 34101, 10, -4 }, { -46466, 10, -4 }, { -37181, 10, -4 }, { 27033, 10, -4 }, { -21858, 10, -4 }, { -15253, 10, -4 }, { -26831, 10, -4 }, { -20227, 10, -4 }, { -5805, 10, -4 }, { 18443, 10, -4 }, { 3214, 10, -4 }, { 39445, 10, -4 }, { 44148, 10, -4 }, { -47754, 10, -4 }, { -41781, 10, -4 }, { -56524, 10, -4 }, { -46905, 10, -4 }, { -30344, 10, -4 }, { -33892, 10, -4 }, { 30291, 10, -4 }, { 34925, 10, -4 }, { 18224, 10, -4 } }, y { { -24153, 10, -4 }, { 2901, 10, -4 }, { -10531, 10, -4 }, { -5566, 10, -4 }, { -266, 10, -3 }, { -2281, 10, -4 }, { -11447, 10, -4 }, { -237, 10, -2 }, { 11141, 10, -4 }, { 15628, 10, -4 }, { -7107, 10, -4 }, { 6627, 10, -4 }, { 633, 10, -3 }, { 14586, 10, -4 }, { 30233, 10, -4 }, { -13039, 10, -4 }, { 3219, 10, -4 }, { -11438, 10, -4 }, { 4885, 10, -4 }, { -32794, 10, -4 }, { -32587, 10, -4 }, { 18196, 10, -4 }, { -14109, 10, -4 }, { 10201, 10, -4 }, { -2449, 10, -4 }, { 14283, 10, -4 }, { 9612, 10, -4 }, { 19441, 10, -4 }, { 22091, 10, -4 }, { 11788, 10, -4 }, { 32958, 10, -4 }, { 32948, 10, -4 }, { 3621, 10, -3 } }, z { { -1257, 10, -4 }, { -44, 10, -3 }, { 4184, 10, -4 }, { 7981, 10, -4 }, { 2018, 10, -4 }, { -4271, 10, -4 }, { -1381, 10, -4 }, { 2092, 10, -4 }, { 2624, 10, -4 }, { -184, 10, -4 }, { -4213, 10, -4 }, { -3549, 10, -4 }, { -12308, 10, -4 }, { 8256, 10, -4 }, { 447, 10, -4 }, { 14208, 10, -4 }, { 14345, 10, -4 }, { -10188, 10, -4 }, { -10704, 10, -4 }, { 2677, 10, -4 }, { -3342, 10, -4 }, { 5247, 10, -4 }, { -6828, 10, -4 }, { -5695, 10, -4 }, { -18737, 10, -4 }, { -18219, 10, -4 }, { -9459, 10, -4 }, { 9752, 10, -4 }, { 4124, 10, -4 }, { 18311, 10, -4 }, { 10535, 10, -4 }, { -6647, 10, -4 }, { -2131, 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 "0000072D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 274702, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25463, 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 { "10608611 8 18336832016625025593", "11471102 20 18410009905743021870", "11796584 16 14548466756101569404", "12654215 9 18335423448146784798", "12730499 353 18261396629179343931", "13294875 104 18262222387880947106", "13922767 16 18409446990449934842", "14250199 8 18340202999581354309", "14251717 144 18411978027346195631", "14415576 193 18410858763105829037", "14911166 2 18340217331971597838", "15279308 100 18265343978711903676", "15442244 35 17909272381905778969", "16945 1 18341348750853445306", "17134986 127 18337669818921341462", "1741750 31 18195246852350327816", "18186145 218 18412833485983968385", "20606313 2 18410292471715382590", "21499 59 18410570734225185583", "21524375 3 18334855056116618491", "21639500 275 18410004416922484663", "22096605 113 18410571799456248187", "22289505 5 18191294980074547077", "22892500 29 18335415746874745598", "231179 274 17894624834003119677", "23402655 69 18342454812105796805", "23559900 14 18200326541154086420", "23598291 2 17843402878301445871", "25 1 18408890615701319818", "2748010 2 18123768696845600466", "3060560 45 18341891861936377294", "4072396 5 18263629711441215898", "43658 37 18268138928442684497", "474 4 18409728478227456625", "633830 44 18272664441035371429", "7832392 63 17837215878921796297", "84936 182 18130785693717216040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29873, 10, -2 }, { 732, 10, -2 }, { 262, 10, -2 }, { 86, 10, -2 }, { 765, 10, -2 }, { 36, 10, -2 }, { 6, 10, -2 }, { 406, 10, -2 }, { 169, 10, -2 }, { -204, 10, -2 }, { -18, 10, -2 }, { 68, 10, -2 }, { 1, 10, -1 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 629687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1721, 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, 8, 9, 3, 4, 2, 10, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 0.03", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.27", "14 0.27", "15 0.14", "2 -0.81", "20 0.15", "21 0.27", "22 0.15", "23 0.15", "24 0.15", "3 -0.18", "4 0.18", "6 0.27", "7 -0.15", "8 -0.3", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "5", "1 1 cation", "1 1 donor", "1 2 cation", "5 1 3 5 7 8 rings", "6 5 7 9 10 11 12 rings" } } }, count { heavy-atom 15, 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 } } }