PC-Compounds ::= { { id { id cid 60323308 }, 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 }, element { s, o, o, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25 }, aid2 { 19, 21, 17, 22, 25, 9, 10, 11, 17, 19, 40, 19, 20, 8, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 13, 14, 17, 15, 34, 16, 35, 16, 36, 18, 37, 38, 39, 21, 22, 41, 23, 24, 42, 25, 43, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { -16311, 10, -4 }, { 405, 10, -3 }, { -58138, 10, -4 }, { 25339, 10, -4 }, { 2577, 10, -4 }, { -20977, 10, -4 }, { 15363, 10, -4 }, { 156, 10, -2 }, { 17171, 10, -4 }, { 26237, 10, -4 }, { 31436, 10, -4 }, { 23915, 10, -4 }, { 45321, 10, -4 }, { 30278, 10, -4 }, { 51684, 10, -4 }, { 44163, 10, -4 }, { 9395, 10, -4 }, { 50977, 10, -4 }, { -11392, 10, -4 }, { -33158, 10, -4 }, { -32652, 10, -4 }, { -45859, 10, -4 }, { -46982, 10, -4 }, { -6084, 10, -3 }, { -67199, 10, -4 }, { 614, 10, -3 }, { 23808, 10, -4 }, { 1791, 10, -3 }, { 5857, 10, -4 }, { 22142, 10, -4 }, { 7373, 10, -4 }, { 24251, 10, -4 }, { 36182, 10, -4 }, { 51342, 10, -4 }, { 24435, 10, -4 }, { 6251, 10, -3 }, { 53267, 10, -4 }, { 44669, 10, -4 }, { 60312, 10, -4 }, { 8069, 10, -4 }, { -40759, 10, -4 }, { -38915, 10, -4 }, { -65599, 10, -4 }, { -77559, 10, -4 } }, y { { 11336, 10, -4 }, { -15054, 10, -4 }, { 268, 10, -4 }, { 15275, 10, -4 }, { -731, 10, -4 }, { -3995, 10, -4 }, { 33653, 10, -4 }, { 36264, 10, -4 }, { 18518, 10, -4 }, { 26543, 10, -4 }, { 3083, 10, -4 }, { -8635, 10, -4 }, { 2562, 10, -4 }, { -20874, 10, -4 }, { -9678, 10, -4 }, { -21397, 10, -4 }, { -8425, 10, -4 }, { -34476, 10, -4 }, { 1144, 10, -4 }, { 389, 10, -4 }, { 8771, 10, -4 }, { -3707, 10, -4 }, { -12022, 10, -4 }, { -13238, 10, -4 }, { -5576, 10, -4 }, { 3707, 10, -3 }, { 38737, 10, -4 }, { 46658, 10, -4 }, { 33773, 10, -4 }, { 15748, 10, -4 }, { 13693, 10, -4 }, { 23564, 10, -4 }, { 31108, 10, -4 }, { 11588, 10, -4 }, { -30026, 10, -4 }, { -9957, 10, -4 }, { -39192, 10, -4 }, { -41267, 10, -4 }, { -33188, 10, -4 }, { 4216, 10, -4 }, { 13414, 10, -4 }, { -16694, 10, -4 }, { -18978, 10, -4 }, { -3363, 10, -4 } }, z { { -21539, 10, -4 }, { 1131, 10, -3 }, { -4058, 10, -4 }, { 3912, 10, -4 }, { -7218, 10, -4 }, { -1255, 10, -4 }, { 14671, 10, -4 }, { -289, 10, -4 }, { 15582, 10, -4 }, { -534, 10, -3 }, { 1877, 10, -4 }, { 1045, 10, -4 }, { 647, 10, -4 }, { -1017, 10, -4 }, { -1415, 10, -4 }, { -2246, 10, -4 }, { 2294, 10, -4 }, { -4462, 10, -4 }, { -8639, 10, -4 }, { -6068, 10, -4 }, { -17009, 10, -4 }, { 199, 10, -4 }, { 11099, 10, -4 }, { 13705, 10, -4 }, { 4214, 10, -4 }, { 19452, 10, -4 }, { 19481, 10, -4 }, { -2774, 10, -4 }, { -4662, 10, -4 }, { 2494, 10, -3 }, { 15251, 10, -4 }, { -15688, 10, -4 }, { -4781, 10, -4 }, { 1324, 10, -4 }, { -1676, 10, -4 }, { -2329, 10, -4 }, { 5145, 10, -4 }, { -103, 10, -2 }, { -10045, 10, -4 }, { -14207, 10, -4 }, { -22454, 10, -4 }, { 16578, 10, -4 }, { 21522, 10, -4 }, { 2105, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039875EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 67505, 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 { 40597, 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 { "10076449 9 18339371773581946246", "10165383 225 18118693359704309844", "10366900 7 17530966860885246163", "10673678 19 17824000020334974556", "10688039 33 18336265643947205492", "10906281 52 11455607759169327458", "11045977 3 18333450963247299907", "11545043 162 18040711451123595501", "11552529 35 17771904098295919367", "11646440 116 18342449340691781050", "12035758 1 18265312058879308024", "12166972 35 18041287569483591894", "12236239 1 16988561325115440587", "12616971 3 17775002419062092773", "12633257 1 17989487441936989559", "12778500 126 18272381849757651681", "13009979 54 17773886307074709064", "13134695 92 18059276713606809804", "13402501 40 18186523206863037379", "13533116 47 18339928211963545673", "13673619 4 18260272910535613119", "13782708 43 18113615664398392299", "13955234 65 18340767169047252496", "14251764 30 18335986354918801446", "14341114 176 18413673513057480403", "14950920 106 18201450215951138099", "14955137 171 18343305833821014822", "15081414 286 18342170081902994008", "15183329 4 13768192923294832319", "15238133 3 16559042588419650811", "15629462 23 18050294669463702210", "15806764 133 18260535711036978949", "15880784 105 18339646750162238267", "17844677 252 18413112745343142725", "17980427 23 13541592350525876082", "1813 80 17917439666141221358", "18785283 64 18191020304057686024", "21033648 29 18261937614464454125", "21041028 32 18201154352153808536", "21049683 271 18335711554912054420", "21267235 1 18342461388186361438", "21365058 113 18336840709960982948", "21792961 116 18335417912461863974", "22033318 11 17771658713907643025", "22122407 14 17916883395463618457", "221357 26 18335699412268985167", "23559900 14 17821727252247953885", "239999 70 17603865662575056936", "3004659 81 15936412278046397943", "345986 75 17774719758410645250", "46194498 28 17967252026878527140", "5104073 3 18263072232706274720", "5895379 119 14332865831835098440", "621550 5 18260547771220691732", "6823239 73 17603580850656735805", "7495541 125 18334576849699638862", "8863177 126 18333735732026719979" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 1387, 10, -2 }, { 344, 10, -2 }, { 142, 10, -2 }, { 1785, 10, -2 }, { 195, 10, -2 }, { 24, 10, -2 }, { -964, 10, -2 }, { -193, 10, -2 }, { -579, 10, -2 }, { -63, 10, -2 }, { 123, 10, -2 }, { 63, 10, -2 }, { 207, 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 { 106054, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2737, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 23, 22, 21, 6, 8, 20, 13, 7, 27, 24, 16, 11, 18, 17, 19, 25, 26, 14, 28, 10, 3, 5, 12, 15, 9, 4, 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 { "31", "1 -0.08", "10 0.37", "11 0.1", "12 0.09", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 0.54", "18 0.14", "19 0.44", "2 -0.57", "20 0.23", "21 -0.11", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.01", "3 -0.28", "34 0.15", "35 0.15", "36 0.15", "4 -0.84", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.49", "6 -0.57", "9 0.37" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "5 1 6 19 20 21 rings", "5 3 22 23 24 25 rings", "5 4 7 8 9 10 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 25, 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 3 } } }