PC-Compounds ::= { { id { id cid 11564142 }, 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 }, element { n, n, n, n, 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, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 12, 14, 16, 13, 15, 17, 14, 18, 20, 15, 19, 21, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 18, 42, 19, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 51854, 10, -4 }, { -51887, 10, -4 }, { 50004, 10, -4 }, { -50065, 10, -4 }, { 361, 10, -4 }, { 12779, 10, -4 }, { -12464, 10, -4 }, { 2561, 10, -3 }, { -25245, 10, -4 }, { 38005, 10, -4 }, { -38062, 10, -4 }, { 51024, 10, -4 }, { -507, 10, -2 }, { 47559, 10, -4 }, { -47038, 10, -4 }, { 57133, 10, -4 }, { -58111, 10, -4 }, { 55962, 10, -4 }, { -56956, 10, -4 }, { 46821, 10, -4 }, { -46583, 10, -4 }, { 332, 10, -4 }, { 653, 10, -4 }, { 12341, 10, -4 }, { 12903, 10, -4 }, { -12454, 10, -4 }, { -12578, 10, -4 }, { 26179, 10, -4 }, { 25179, 10, -4 }, { -25006, 10, -4 }, { -25221, 10, -4 }, { 3819, 10, -3 }, { 37416, 10, -4 }, { -38186, 10, -4 }, { -38099, 10, -4 }, { 59589, 10, -4 }, { 52029, 10, -4 }, { -5956, 10, -3 }, { -50869, 10, -4 }, { 42987, 10, -4 }, { -41698, 10, -4 }, { 61015, 10, -4 }, { -62531, 10, -4 }, { 58547, 10, -4 }, { -60097, 10, -4 }, { 39916, 10, -4 }, { 42125, 10, -4 }, { 5602, 10, -3 }, { -55731, 10, -4 }, { -41006, 10, -4 }, { -40386, 10, -4 } }, y { { -1242, 10, -4 }, { -1225, 10, -4 }, { 20097, 10, -4 }, { 20274, 10, -4 }, { -15636, 10, -4 }, { -22051, 10, -4 }, { -21928, 10, -4 }, { -15553, 10, -4 }, { -15392, 10, -4 }, { -21737, 10, -4 }, { -21874, 10, -4 }, { -15588, 10, -4 }, { -15202, 10, -4 }, { 828, 10, -3 }, { 9163, 10, -4 }, { 4583, 10, -4 }, { 3322, 10, -4 }, { 18096, 10, -4 }, { 16935, 10, -4 }, { 32967, 10, -4 }, { 33711, 10, -4 }, { -4875, 10, -4 }, { -16792, 10, -4 }, { -21035, 10, -4 }, { -32785, 10, -4 }, { -21233, 10, -4 }, { -32612, 10, -4 }, { -16688, 10, -4 }, { -4826, 10, -4 }, { -48, 10, -2 }, { -1584, 10, -3 }, { -32525, 10, -4 }, { -2042, 10, -3 }, { -32482, 10, -4 }, { -21376, 10, -4 }, { -20472, 10, -4 }, { -17182, 10, -4 }, { -20583, 10, -4 }, { -15629, 10, -4 }, { 6714, 10, -4 }, { 8671, 10, -4 }, { -1791, 10, -4 }, { -3864, 10, -4 }, { 26693, 10, -4 }, { 24831, 10, -4 }, { 38295, 10, -4 }, { 31609, 10, -4 }, { 38755, 10, -4 }, { 3953, 10, -3 }, { 33432, 10, -4 }, { 38353, 10, -4 } }, z { { -432, 10, -4 }, { 5, 10, -2 }, { 2155, 10, -4 }, { 589, 10, -4 }, { 4551, 10, -4 }, { -1687, 10, -4 }, { -934, 10, -4 }, { 3535, 10, -4 }, { 4415, 10, -4 }, { -2967, 10, -4 }, { -885, 10, -4 }, { 2126, 10, -4 }, { 453, 10, -3 }, { 7911, 10, -4 }, { 7381, 10, -4 }, { -11704, 10, -4 }, { -10877, 10, -4 }, { -10065, 10, -4 }, { -10821, 10, -4 }, { 7972, 10, -4 }, { 4704, 10, -4 }, { 2434, 10, -4 }, { 15452, 10, -4 }, { -126, 10, -2 }, { 564, 10, -4 }, { -11883, 10, -4 }, { 1555, 10, -4 }, { 14426, 10, -4 }, { 1367, 10, -4 }, { 1635, 10, -4 }, { 15375, 10, -4 }, { -1024, 10, -4 }, { -1384, 10, -3 }, { 1877, 10, -4 }, { -11839, 10, -4 }, { -2663, 10, -4 }, { 12927, 10, -4 }, { 964, 10, -4 }, { 15484, 10, -4 }, { 17557, 10, -4 }, { 16741, 10, -4 }, { -19414, 10, -4 }, { -17508, 10, -4 }, { -15942, 10, -4 }, { -17371, 10, -4 }, { 1377, 10, -4 }, { 17753, 10, -4 }, { 917, 10, -3 }, { 6117, 10, -4 }, { 14104, 10, -4 }, { -3015, 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 "00B0746E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 115252, 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 { 20297, 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 { "10763959 59 18412554202063331038", "11101153 10 18339640170129688463", "11796584 16 10231215692718356910", "11991303 11 17203041993278862551", "12422481 6 17385722478330413663", "12596602 18 17530963588173271659", "13167372 99 18407758127932077026", "13561361 72 18114453483964267788", "13878862 14 18263063488622416982", "14429114 114 18268707384512836456", "14528608 73 18270965747310810750", "14556957 393 17060347296947764913", "14790565 3 18411138030332615203", "15183329 4 18413671318039223984", "15419008 145 18188757376394927728", "17959699 21 18411700997824615082", "20058555 10 18408041827242865805", "20281389 69 18260548905313713739", "20691028 202 18270120089994084337", "21304253 335 18260554428493833982", "21388113 180 18342741788672110159", "21585482 111 18113899377490960164", "2748736 6 18336255790959347309", "2838139 119 18413102849068768223", "2916195 48 18260548939610304627", "34797466 226 17988654007559454359", "465052 167 8070036571275310698", "5104073 3 17894347765542224770", "5283173 99 18411700959011121267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41225, 10, -2 }, { 2027, 10, -2 }, { 397, 10, -2 }, { 99, 10, -2 }, { 58, 10, -2 }, { 233, 10, -2 }, { 17, 10, -2 }, { 1207, 10, -2 }, { 28, 10, -1 }, { -2, 10, -2 }, { -55, 10, -2 }, { -9, 10, -2 }, { 37, 10, -2 }, { 47, 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 { 82478, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 246, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 3, 29, 19, 22, 6, 4, 9, 11, 30, 2, 26, 43, 42, 39, 36, 44, 27, 35, 24, 41, 32, 20, 37, 7, 8, 10, 12, 21, 53, 38, 14, 25, 50, 45, 16, 34, 52, 13, 49, 15, 17, 46, 28, 51, 23, 18, 33, 48, 40, 47, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.76", "12 0.51", "13 0.51", "14 0.65", "15 0.65", "16 0.2", "17 0.2", "18 0.2", "19 0.2", "2 -0.76", "20 0.51", "21 0.51", "3 -0.76", "4 -0.76", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 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 { 1, 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 { "4", "3 1 3 14 cation", "3 2 4 15 cation", "5 1 3 14 16 18 rings", "5 2 4 15 17 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 1 } } }