PC-Compounds ::= { { id { id cid 5760601 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, element { cl, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 33, 33, 33, 34, 34, 34 }, aid2 { 31, 15, 16, 29, 32, 12, 32, 35, 56, 35, 9, 12, 13, 11, 11, 12, 14, 20, 21, 22, 15, 36, 18, 17, 19, 23, 24, 19, 37, 38, 39, 40, 41, 26, 42, 30, 43, 27, 44, 28, 45, 27, 28, 32, 31, 35, 46, 47, 33, 34, 48, 31, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 11, lbottom 12, right 14, rtop 36, rbottom 15, parity opposite, type planar } }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -3586, 10, -3 }, { -947, 10, -4 }, { 54208, 10, -4 }, { -14099, 10, -4 }, { 64516, 10, -4 }, { -1723, 10, -4 }, { -9105, 10, -4 }, { -36295, 10, -4 }, { -47491, 10, -4 }, { -30417, 10, -4 }, { -44236, 10, -4 }, { -25226, 10, -4 }, { -36085, 10, -4 }, { -23648, 10, -4 }, { -9648, 10, -4 }, { 107, 10, -2 }, { 21916, 10, -4 }, { -4656, 10, -4 }, { 8944, 10, -4 }, { -53394, 10, -4 }, { -24158, 10, -4 }, { -47806, 10, -4 }, { 34402, 10, -4 }, { 20445, 10, -4 }, { 43775, 10, -4 }, { -23953, 10, -4 }, { 45303, 10, -4 }, { 31346, 10, -4 }, { 60218, 10, -4 }, { -47602, 10, -4 }, { -35675, 10, -4 }, { 55138, 10, -4 }, { 58457, 10, -4 }, { 53919, 10, -4 }, { -11264, 10, -4 }, { -28749, 10, -4 }, { -9718, 10, -4 }, { 16412, 10, -4 }, { -5484, 10, -3 }, { -49117, 10, -4 }, { -63103, 10, -4 }, { -14977, 10, -4 }, { -57209, 10, -4 }, { 35922, 10, -4 }, { 10954, 10, -4 }, { 54928, 10, -4 }, { 29825, 10, -4 }, { 7097, 10, -3 }, { -5682, 10, -3 }, { 63113, 10, -4 }, { 6293, 10, -3 }, { 47838, 10, -4 }, { 57593, 10, -4 }, { 56129, 10, -4 }, { 43005, 10, -4 }, { 6787, 10, -4 } }, y { { -55257, 10, -4 }, { 27684, 10, -4 }, { -11338, 10, -4 }, { 8669, 10, -4 }, { -2808, 10, -4 }, { -33921, 10, -4 }, { -48186, 10, -4 }, { 2783, 10, -4 }, { 9401, 10, -4 }, { 24346, 10, -4 }, { 21973, 10, -4 }, { 11183, 10, -4 }, { -10827, 10, -4 }, { 35805, 10, -4 }, { 37567, 10, -4 }, { 32615, 10, -4 }, { 23674, 10, -4 }, { 48634, 10, -4 }, { 45467, 10, -4 }, { 32588, 10, -4 }, { -1806, 10, -3 }, { -17473, 10, -4 }, { 27708, 10, -4 }, { 10867, 10, -4 }, { 6261, 10, -4 }, { -31758, 10, -4 }, { 19025, 10, -4 }, { 2183, 10, -4 }, { -24244, 10, -4 }, { -31171, 10, -4 }, { -38313, 10, -4 }, { -2796, 10, -4 }, { -32131, 10, -4 }, { -31336, 10, -4 }, { -38814, 10, -4 }, { 44946, 10, -4 }, { 57899, 10, -4 }, { 51883, 10, -4 }, { 40196, 10, -4 }, { 37224, 10, -4 }, { 28262, 10, -4 }, { -13342, 10, -4 }, { -12112, 10, -4 }, { 37588, 10, -4 }, { 7308, 10, -4 }, { 22369, 10, -4 }, { -7738, 10, -4 }, { -22926, 10, -4 }, { -36127, 10, -4 }, { -42008, 10, -4 }, { -26728, 10, -4 }, { -33401, 10, -4 }, { -4162, 10, -3 }, { -26342, 10, -4 }, { -31633, 10, -4 }, { -38707, 10, -4 } }, z { { -8993, 10, -4 }, { 1446, 10, -4 }, { 9449, 10, -4 }, { -4106, 10, -4 }, { -9282, 10, -4 }, { -8906, 10, -4 }, { 7177, 10, -4 }, { 2238, 10, -4 }, { 7229, 10, -4 }, { 4303, 10, -4 }, { 8474, 10, -4 }, { 97, 10, -4 }, { -376, 10, -4 }, { 4192, 10, -4 }, { -155, 10, -4 }, { -3525, 10, -4 }, { -2951, 10, -4 }, { -5792, 10, -4 }, { -8099, 10, -4 }, { 13525, 10, -4 }, { 746, 10, -4 }, { -4159, 10, -4 }, { -7788, 10, -4 }, { 2469, 10, -4 }, { -1796, 10, -4 }, { -188, 10, -3 }, { -7211, 10, -4 }, { 3045, 10, -4 }, { 7934, 10, -4 }, { -6785, 10, -4 }, { -5645, 10, -4 }, { -1198, 10, -4 }, { 20821, 10, -4 }, { -3957, 10, -4 }, { -542, 10, -4 }, { 7153, 10, -4 }, { -8103, 10, -4 }, { -12561, 10, -4 }, { 5807, 10, -4 }, { 22454, 10, -4 }, { 16091, 10, -4 }, { 4137, 10, -4 }, { -5179, 10, -4 }, { -12059, 10, -4 }, { 6386, 10, -4 }, { -11, 10, -1 }, { 7217, 10, -4 }, { 6202, 10, -4 }, { -9723, 10, -4 }, { 20131, 10, -4 }, { 29234, 10, -4 }, { 23197, 10, -4 }, { -4759, 10, -4 }, { -13435, 10, -4 }, { -2998, 10, -4 }, { -7942, 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 "0057E65900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1202537, 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 { 60993, 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 18264193747372536250", "10290309 65 17690000033347447685", "10305334 12 18270403785267965367", "10622 236 18268704077461280357", "10864689 126 17619923755226696910", "10940486 97 18336276716199367293", "11763389 116 17976535018942267725", "11963148 33 18335696179155909712", "12107183 9 18338519638225103688", "13165053 137 18342458115136718079", "14117953 113 18266455395957954069", "144659 178 18408893957676272726", "14866123 147 18341901827025011497", "15001296 14 18408602531460732120", "15250474 111 18337109064028602166", "15320291 9 18338231691049364150", "15320294 125 18044089060581257654", "15320467 1 18122627150162285310", "15326923 133 17409646550446012518", "15439362 3 16823331888561004061", "15721738 15 17689969642476067943", "15968369 26 16244045361561359404", "16628084 112 18337107999351654983", "17492 89 18051977210344074845", "17909252 39 17692538127175922841", "19301676 85 18409441506067725423", "19311894 1 18409443678635127923", "20764821 26 18338809922179699678", "21703447 108 17911796087636114344", "22223350 30 18272082820690498472", "229767 44 18267584611252053224", "23559900 14 18053657264374820201", "3146121 3 18336823183365284712", "325973 47 17978231891500772990", "3882209 13 17980726593184712846", "4435113 14 17630628738416821654", "56633871 153 18410862036045417281", "6058803 2 18195263315345971949", "6201320 77 17098644537290883163", "70251023 43 17976820114612773729", "7970288 3 18338514243835857084" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67698, 10, -2 }, { 143, 10, -1 }, { 886, 10, -2 }, { 106, 10, -2 }, { 16, 10, 0 }, { 318, 10, -2 }, { -29, 10, -2 }, { 1015, 10, -2 }, { -229, 10, -2 }, { -602, 10, -2 }, { 86, 10, -2 }, { 59, 10, -2 }, { 33, 10, -2 }, { -447, 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 { 1480456, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 369, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 54, 15, 50, 58, 20, 66, 31, 22, 59, 69, 48, 41, 9, 26, 38, 61, 7, 63, 30, 55, 34, 21, 40, 52, 6, 16, 47, 51, 53, 36, 2, 67, 44, 28, 27, 68, 46, 42, 60, 24, 37, 17, 18, 39, 64, 70, 33, 32, 19, 35, 14, 43, 65, 57, 62, 5, 49, 45, 25, 56, 3, 10, 29, 8, 23, 12, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.18", "10 0.03", "11 0.37", "12 0.62", "13 0.12", "14 -0.11", "15 0.09", "16 0.09", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 0.09", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.43", "30 -0.15", "31 0.18", "32 0.63", "35 0.63", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "49 0.15", "5 -0.57", "56 0.5", "6 -0.65", "7 -0.57", "8 -0.11", "9 -0.51" } }, { 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 { 72, 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 { "12", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "3 29 33 34 hydrophobe", "3 6 7 35 anion", "5 2 15 16 18 19 rings", "5 8 9 10 11 12 rings", "6 13 21 22 26 30 31 rings", "6 17 23 24 25 27 28 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }