PC-Compounds ::= { { id { id cid 56337394 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 13, 15, 7, 17, 8, 23, 9, 24, 14, 15, 10, 11, 12, 8, 9, 10, 11, 25, 26, 16, 27, 14, 18, 19, 16, 28, 22, 29, 30, 20, 31, 21, 32, 21, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 27, right 16, rtop 28, 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 }, conformers { { x { { 37413, 10, -4 }, { -51639, 10, -4 }, { -35359, 10, -4 }, { -40268, 10, -4 }, { 34087, 10, -4 }, { -10378, 10, -4 }, { -38095, 10, -4 }, { -29927, 10, -4 }, { -32404, 10, -4 }, { -1607, 10, -3 }, { -18545, 10, -4 }, { 4261, 10, -4 }, { 51566, 10, -4 }, { 47772, 10, -4 }, { 27725, 10, -4 }, { 13684, 10, -4 }, { -58694, 10, -4 }, { 65055, 10, -4 }, { 57856, 10, -4 }, { 74834, 10, -4 }, { 71304, 10, -4 }, { -73499, 10, -4 }, { -37304, 10, -4 }, { -43376, 10, -4 }, { -10038, 10, -4 }, { -14212, 10, -4 }, { 7728, 10, -4 }, { 10048, 10, -4 }, { -55217, 10, -4 }, { -5689, 10, -3 }, { 67886, 10, -4 }, { 5521, 10, -3 }, { 85335, 10, -4 }, { 79048, 10, -4 }, { -79228, 10, -4 }, { -75461, 10, -4 }, { -77109, 10, -4 }, { -41755, 10, -4 }, { -27727, 10, -4 }, { -44117, 10, -4 }, { -49751, 10, -4 }, { -48807, 10, -4 }, { -34241, 10, -4 } }, y { { -17116, 10, -4 }, { -1313, 10, -4 }, { -23585, 10, -4 }, { 23912, 10, -4 }, { 7566, 10, -4 }, { 309, 10, -3 }, { 134, 10, -4 }, { -11108, 10, -4 }, { 12854, 10, -4 }, { -963, 10, -3 }, { 14331, 10, -4 }, { 4654, 10, -4 }, { -7619, 10, -4 }, { 5368, 10, -4 }, { -351, 10, -3 }, { -5056, 10, -4 }, { -1088, 10, -4 }, { -11388, 10, -4 }, { 149, 10, -2 }, { -1764, 10, -4 }, { 11215, 10, -4 }, { -268, 10, -3 }, { -30428, 10, -4 }, { 2826, 10, -3 }, { -18591, 10, -4 }, { 24297, 10, -4 }, { 14619, 10, -4 }, { -14876, 10, -4 }, { -9275, 10, -4 }, { 8422, 10, -4 }, { -21503, 10, -4 }, { 25068, 10, -4 }, { -4474, 10, -4 }, { 18567, 10, -4 }, { -2554, 10, -4 }, { -12097, 10, -4 }, { 5374, 10, -4 }, { -40181, 10, -4 }, { -31987, 10, -4 }, { -24821, 10, -4 }, { 37115, 10, -4 }, { 20468, 10, -4 }, { 30947, 10, -4 } }, z { { -4235, 10, -4 }, { -745, 10, -4 }, { 1664, 10, -4 }, { -1997, 10, -4 }, { 2471, 10, -4 }, { 999, 10, -4 }, { -175, 10, -4 }, { 1043, 10, -4 }, { -808, 10, -4 }, { 163, 10, -3 }, { -219, 10, -4 }, { 1631, 10, -4 }, { -163, 10, -3 }, { 1895, 10, -4 }, { -553, 10, -4 }, { -995, 10, -4 }, { 11644, 10, -4 }, { -2635, 10, -4 }, { 4504, 10, -4 }, { -3, 10, -4 }, { 3521, 10, -4 }, { 8917, 10, -4 }, { -107, 10, -2 }, { -15222, 10, -4 }, { 2785, 10, -4 }, { -722, 10, -4 }, { 4322, 10, -4 }, { -3946, 10, -4 }, { 18048, 10, -4 }, { 16786, 10, -4 }, { -5382, 10, -4 }, { 7265, 10, -4 }, { -725, 10, -4 }, { 5532, 10, -4 }, { 18231, 10, -4 }, { 3685, 10, -4 }, { 2436, 10, -4 }, { -8552, 10, -4 }, { -15766, 10, -4 }, { -17176, 10, -4 }, { -14507, 10, -4 }, { -20663, 10, -4 }, { -20621, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035BA3F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 901357, 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 { 35603, 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 { "10 15 18333733541824955552", "10411042 1 18048879886706275947", "10595046 47 18409165550175931726", "10835480 77 18341605989351186752", "11315181 36 17418094343083970347", "11524674 6 16702304576762794063", "11719270 70 18201996587552842670", "12166972 35 18261116283647702524", "12236239 1 17458625579767342408", "12516196 113 17989205954017205080", "12616971 3 17603873350645456702", "13073987 5 18041277660376750930", "14251764 18 18060702805762309395", "14251764 46 16805325504654232954", "14341114 176 18413393129145037072", "14933364 13 18412547609151245016", "15042514 8 18264213672670353451", "15183329 4 18410287004390995346", "17844677 252 18411143528428765736", "18608769 82 18335143137212330587", "19489759 90 18259703402177485208", "20281389 69 18408885131608494080", "21033648 29 17987785424096957576", "21236236 1 18343300409282834943", "21267235 1 18333739017649703889", "21709351 56 18408316709887642156", "220451 1 14908177521626220540", "23035841 295 18412826893219907162", "23402539 116 18334853948415878854", "23559900 14 18271235131463797832", "23569943 247 13109871275150309188", "335352 9 18412261753740214445", "34797466 226 18060426815748966844", "3545911 37 18413389826257066808", "4073 2 18187369865719463034", "4214541 1 18411136922541892852", "4325135 7 18409450301938343804", "5104073 3 18189055300236253384", "5283173 99 18336542720924871144", "59755656 520 16950001456418998355", "6327066 14 17898278412981250565", "67856867 119 18263084486617605476" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47517, 10, -2 }, { 209, 10, -1 }, { 24, 10, -1 }, { 89, 10, -2 }, { 1582, 10, -2 }, { 2, 10, -1 }, { 12, 10, -2 }, { -134, 10, -2 }, { -267, 10, -2 }, { -299, 10, -2 }, { 95, 10, -2 }, { -107, 10, -2 }, { -13, 10, -2 }, { 115, 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 { 1007139, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2685, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 11, 7, 9, 5, 6, 10, 2, 4, 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 -0.08", "10 -0.15", "11 -0.15", "12 -0.18", "13 0.04", "14 0.23", "15 0.33", "16 -0.11", "17 0.28", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "23 0.28", "24 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.36", "5 -0.57", "6 0.03", "7 0.08", "8 0.08", "9 0.08" } }, { 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 { 6, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 5 13 14 15 rings", "6 13 14 18 19 20 21 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 24, 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 } } }