PC-Compounds ::= { { id { id cid 53301501 }, 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, 36, 37 }, element { s, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 5, 7, 14, 34, 20, 5, 6, 8, 9, 7, 10, 13, 11, 12, 14, 22, 23, 15, 24, 18, 25, 19, 26, 17, 27, 28, 29, 17, 30, 18, 19, 20, 31, 32, 33, 21, 35, 36, 37 }, order { single, single, single, single, double, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, 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, 36, 37 }, conformers { { x { { 31337, 10, -4 }, { -1841, 10, -4 }, { -51296, 10, -4 }, { 9782, 10, -4 }, { 14312, 10, -4 }, { 20423, 10, -4 }, { 32922, 10, -4 }, { -4371, 10, -4 }, { 6599, 10, -4 }, { 20034, 10, -4 }, { -11145, 10, -4 }, { -11279, 10, -4 }, { 4489, 10, -3 }, { 5979, 10, -4 }, { 31887, 10, -4 }, { -31735, 10, -4 }, { 44174, 10, -4 }, { -24827, 10, -4 }, { -24961, 10, -4 }, { -45998, 10, -4 }, { -54886, 10, -4 }, { 10905, 10, -4 }, { -3641, 10, -4 }, { 10514, 10, -4 }, { -5909, 10, -4 }, { -614, 10, -3 }, { 54552, 10, -4 }, { 1375, 10, -4 }, { 15974, 10, -4 }, { 31457, 10, -4 }, { 53338, 10, -4 }, { -29944, 10, -4 }, { -30065, 10, -4 }, { -2043, 10, -4 }, { -64978, 10, -4 }, { -51208, 10, -4 }, { -55234, 10, -4 } }, y { { 15312, 10, -4 }, { 4761, 10, -3 }, { -1732, 10, -3 }, { 1731, 10, -4 }, { 14481, 10, -4 }, { -7719, 10, -4 }, { -155, 10, -3 }, { -1047, 10, -4 }, { 26907, 10, -4 }, { -2162, 10, -3 }, { -4664, 10, -4 }, { -107, 10, -4 }, { -8837, 10, -4 }, { 3615, 10, -3 }, { -28877, 10, -4 }, { -6404, 10, -4 }, { -22531, 10, -4 }, { -7344, 10, -4 }, { -2786, 10, -4 }, { -9201, 10, -4 }, { -2185, 10, -4 }, { 32486, 10, -4 }, { 24707, 10, -4 }, { -26789, 10, -4 }, { -5434, 10, -4 }, { 2677, 10, -4 }, { -3952, 10, -4 }, { 31016, 10, -4 }, { 39505, 10, -4 }, { -39539, 10, -4 }, { -28258, 10, -4 }, { -1011, 10, -3 }, { -21, 10, -2 }, { 53173, 10, -4 }, { -1221, 10, -4 }, { 7901, 10, -4 }, { -807, 10, -3 } }, z { { 4169, 10, -4 }, { -2609, 10, -4 }, { 7734, 10, -4 }, { 1677, 10, -4 }, { 4098, 10, -4 }, { -191, 10, -4 }, { 926, 10, -4 }, { 1217, 10, -4 }, { 6522, 10, -4 }, { -2854, 10, -4 }, { 12862, 10, -4 }, { -10864, 10, -4 }, { -534, 10, -4 }, { -5721, 10, -4 }, { -4305, 10, -4 }, { 342, 10, -4 }, { -3154, 10, -4 }, { 12425, 10, -4 }, { -11302, 10, -4 }, { -112, 10, -4 }, { -10328, 10, -4 }, { 14952, 10, -4 }, { 9775, 10, -4 }, { -3795, 10, -4 }, { 22362, 10, -4 }, { -20034, 10, -4 }, { 351, 10, -4 }, { -1423, 10, -3 }, { -8676, 10, -4 }, { -6346, 10, -4 }, { -43, 10, -2 }, { 21607, 10, -4 }, { -20868, 10, -4 }, { -10582, 10, -4 }, { -6211, 10, -4 }, { -12397, 10, -4 }, { -19527, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032D50FD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54604, 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 { 30507, 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 { "10254770 206 15380782434076621707", "11045515 52 18410292480373966861", "116883 192 18266457607744570988", "12236239 1 17346599681360970194", "12553582 1 18271798000303613246", "12788726 201 18118399540626807600", "13052359 8 17617372888287049244", "13134695 92 18410854395103263077", "13140716 1 17838047470510688512", "13540713 4 17841700826276190466", "13544592 145 18186521016598540971", "13911987 19 18117301318275145710", "14790565 3 18123199158524136832", "14866123 147 17689153409578865051", "15848702 151 18410572911990031779", "17349148 13 16917069975545273775", "17357779 13 18338506440033222236", "17980427 23 13829832652373376201", "1813 80 18201733820524602806", "18222031 100 18060419084502255590", "18335252 114 18338784638841663741", "18785283 64 18047189927662612345", "200 152 18130785651025881955", "20645477 70 18409447015898433498", "20832881 197 18261108518077364571", "21049683 271 18189910870897090780", "21267235 1 18272378546727580974", "21478907 32 18194962941963363544", "21641784 216 18189355502067414556", "221357 26 18335690616930512693", "22289505 5 18335692845506907741", "2255824 54 18196655322286913652", "23175994 123 18335422361514816685", "23526113 38 18114465642615113083", "23557571 272 17603861187382256198", "23558518 356 17973170535009637144", "23559900 14 18337950207593190211", "23566358 27 18122907796326183751", "283562 15 18265055730767173594", "3421961 26 18413387652819011818", "474 4 18126000717828680609", "621550 5 18040438784956017205", "6443956 14 18408605872280773364", "7164475 11 18192719951692118020", "81228 2 18190461554592868944", "8272917 22 18341056331888367341", "9709674 26 18191025801668722171", "9971528 1 18413101788291019505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42428, 10, -2 }, { 931, 10, -2 }, { 377, 10, -2 }, { 104, 10, -2 }, { 827, 10, -2 }, { 513, 10, -2 }, { -6, 10, -2 }, { -734, 10, -2 }, { 88, 10, -2 }, { -272, 10, -2 }, { 51, 10, -2 }, { 77, 10, -2 }, { -5, 10, -2 }, { 85, 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 { 914065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2363, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 19, 12, 17, 11, 5, 4, 22, 8, 18, 20, 13, 16, 10, 6, 3, 14, 15, 7, 9, 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 { "29", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.28", "15 -0.15", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.42", "21 0.06", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.4", "4 -0.05", "5 -0.14", "7 0.04", "8 0.05", "9 0.18" } }, { 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 { 4, 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 { "6", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "5 1 4 5 6 7 rings", "6 6 7 10 13 15 17 rings", "6 8 11 12 16 18 19 rings" } } }, count { heavy-atom 21, 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 2 } } }