PC-Compounds ::= { { id { id cid 5281666 }, 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 }, element { 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, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 8, 9, 11, 29, 13, 30, 12, 15, 31, 21, 22, 8, 12, 13, 14, 10, 11, 17, 18, 12, 16, 15, 23, 16, 24, 19, 25, 20, 26, 21, 27, 21, 28, 32, 33, 34 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -3988, 10, -4 }, { 6033, 10, -4 }, { -45289, 10, -4 }, { -21744, 10, -4 }, { -45944, 10, -4 }, { 58907, 10, -4 }, { -24328, 10, -4 }, { -17653, 10, -4 }, { 3492, 10, -4 }, { 1801, 10, -3 }, { -1707, 10, -4 }, { -16442, 10, -4 }, { -38286, 10, -4 }, { -24905, 10, -4 }, { -38843, 10, -4 }, { -45517, 10, -4 }, { 24536, 10, -4 }, { 25236, 10, -4 }, { 38278, 10, -4 }, { 38978, 10, -4 }, { 455, 10, -2 }, { 65677, 10, -4 }, { -19728, 10, -4 }, { -56382, 10, -4 }, { 19041, 10, -4 }, { 2028, 10, -3 }, { 43304, 10, -4 }, { 43972, 10, -4 }, { -1, 10, -4 }, { -39264, 10, -4 }, { -55434, 10, -4 }, { 65157, 10, -4 }, { 62087, 10, -4 }, { 76248, 10, -4 } }, y { { -8569, 10, -4 }, { 26896, 10, -4 }, { 16708, 10, -4 }, { 28072, 10, -4 }, { -30753, 10, -4 }, { -6351, 10, -4 }, { 4638, 10, -4 }, { -7578, 10, -4 }, { 3099, 10, -4 }, { 617, 10, -4 }, { 15496, 10, -4 }, { 17055, 10, -4 }, { 5039, 10, -4 }, { -19495, 10, -4 }, { -19139, 10, -4 }, { -6895, 10, -4 }, { -148, 10, -4 }, { -961, 10, -4 }, { -249, 10, -3 }, { -3304, 10, -4 }, { -4069, 10, -4 }, { -787, 10, -3 }, { -29046, 10, -4 }, { -6599, 10, -4 }, { 1056, 10, -4 }, { -393, 10, -4 }, { -3075, 10, -4 }, { -4435, 10, -4 }, { 34511, 10, -4 }, { 24301, 10, -4 }, { -28651, 10, -4 }, { 1278, 10, -4 }, { -16644, 10, -4 }, { -9616, 10, -4 } }, z { { 661, 10, -4 }, { -118, 10, -4 }, { -1336, 10, -4 }, { -933, 10, -4 }, { -136, 10, -4 }, { 2645, 10, -4 }, { -335, 10, -4 }, { 199, 10, -4 }, { 716, 10, -4 }, { 1224, 10, -4 }, { 143, 10, -4 }, { -416, 10, -4 }, { -802, 10, -4 }, { 263, 10, -4 }, { -2, 10, -2 }, { -731, 10, -4 }, { 1353, 10, -3 }, { -10606, 10, -4 }, { 14006, 10, -4 }, { -10129, 10, -4 }, { 2177, 10, -4 }, { -9823, 10, -4 }, { 673, 10, -4 }, { -1094, 10, -4 }, { 22836, 10, -4 }, { -20269, 10, -4 }, { 23622, 10, -4 }, { -19691, 10, -4 }, { -612, 10, -4 }, { -1292, 10, -4 }, { -5, 10, -2 }, { -15825, 10, -4 }, { -15309, 10, -4 }, { -7569, 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 "0050978200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 75338, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10319926 262 18197755775171697090", "10411042 1 18266460000547860927", "10595046 47 18334017203345941790", "10616163 171 18410292497385336323", "11045977 3 18131343111858085968", "11046707 91 18409447007519099123", "11315181 36 18260831505655719308", "11524674 6 16773794783945721382", "11545043 162 18130786776117377242", "11796584 16 18269838615038615062", "12107183 9 17540525821914677090", "12236239 1 17676489415460416010", "12390115 104 17984708814132112737", "12553582 1 18334850645506926603", "12788726 201 18188206481549789936", "13140716 1 18339923822549433737", "13288520 33 18411420626638317719", "13540713 4 18194104434553288921", "13740256 8 18411139181441456970", "13782708 43 17775004570804356798", "14386348 63 17917994958178574510", "15042514 8 18410014351667240859", "15196674 1 18410574032433352465", "15537594 2 18114184107509068211", "16752209 62 18261383455923849019", "16945 1 18410008806774940273", "17138139 8 17532644840031115610", "17492 89 17908140233228585927", "17804303 29 18413103978924709561", "18186145 218 12324235044904434421", "18681886 176 18335421305517162862", "18927931 339 18412829092454367327", "19141452 34 17774722060497811047", "200 152 16660362563164641612", "20028762 73 17985265420577476863", "21033648 29 17274808143419596658", "21065201 7 18341326700359349058", "21267235 1 18336551603191331587", "2297311 6 18413113857280730062", "23175994 123 17132112429487958816", "23366157 5 17897725606975580277", "23402539 116 18408882932268532654", "23557571 272 18201441320694189276", "23559900 14 18342172254839661768", "26918003 58 16988844981777516018", "3004659 81 18114178674327835638", "335352 9 18410008845793402885", "34797466 226 18130518500566892180", "4214541 1 18411136922315072012", "474 4 17024041535026791156", "5104073 3 18341612663197219441", "559249 180 18261670389598478698", "59755656 215 18340488850934937862", "602551 16 18412539916690829194", "67856867 119 18188777266272716796", "6823239 73 18343294886498094816", "7495541 125 18131631206043810504", "7970288 3 18266739262836445967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1223, 10, -2 }, { 235, 10, -2 }, { 94, 10, -2 }, { 1149, 10, -2 }, { 41, 10, -2 }, { 11, 10, -2 }, { -565, 10, -2 }, { -139, 10, -2 }, { -381, 10, -2 }, { -9, 10, -2 }, { 125, 10, -2 }, { -8, 10, -2 }, { 28, 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 { 928805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2217, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.16", "10 0.03", "11 0.09", "12 0.47", "13 0.08", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "4 -0.57", "5 -0.53", "6 -0.36", "7 0.09", "8 0.08", "9 0.05" } }, { 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 { "9", "1 1 acceptor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 1 7 8 9 11 12 rings", "6 10 17 18 19 20 21 rings", "6 7 8 13 14 15 16 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 24 } } }