PC-Compounds ::= { { id { id cid 16195718 }, 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 }, element { cl, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 10, value 1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 24, 24 }, aid2 { 24, 23, 10, 10, 11, 11, 8, 12, 27, 21, 30, 18, 22, 13, 16, 13, 14, 15, 17, 25, 16, 26, 17, 28, 20, 21, 20, 22, 23, 29, 31, 32, 24, 33, 34 }, order { single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 9, lbottom 20, right 21, rtop 8, rbottom 31, parity same, 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 }, conformers { { x { { -83124, 10, -4 }, { -7063, 10, -3 }, { 44159, 10, -4 }, { 22732, 10, -4 }, { 5593, 10, -3 }, { 66876, 10, -4 }, { 8944, 10, -4 }, { -2876, 10, -4 }, { -29322, 10, -4 }, { 33259, 10, -4 }, { 56298, 10, -4 }, { 2087, 10, -3 }, { 32821, 10, -4 }, { 20787, 10, -4 }, { 44536, 10, -4 }, { 44375, 10, -4 }, { 32501, 10, -4 }, { -26424, 10, -4 }, { -48547, 10, -4 }, { -3845, 10, -3 }, { -14426, 10, -4 }, { -41979, 10, -4 }, { -62307, 10, -4 }, { -66002, 10, -4 }, { 11715, 10, -4 }, { 53816, 10, -4 }, { 9096, 10, -4 }, { 32004, 10, -4 }, { -38866, 10, -4 }, { -3278, 10, -4 }, { -13169, 10, -4 }, { -4776, 10, -3 }, { -6424, 10, -3 }, { -60151, 10, -4 } }, y { { -789, 10, -4 }, { 10799, 10, -4 }, { -30254, 10, -4 }, { -31037, 10, -4 }, { 30571, 10, -4 }, { 1175, 10, -3 }, { -1063, 10, -3 }, { -4981, 10, -4 }, { 656, 10, -3 }, { -24601, 10, -4 }, { 18033, 10, -4 }, { -3649, 10, -4 }, { -10382, 10, -4 }, { 1034, 10, -3 }, { -3214, 10, -4 }, { 1073, 10, -3 }, { 17507, 10, -4 }, { -1272, 10, -4 }, { 3409, 10, -4 }, { -3046, 10, -4 }, { -637, 10, -3 }, { 9188, 10, -4 }, { 4309, 10, -4 }, { -2972, 10, -4 }, { 15948, 10, -4 }, { -8457, 10, -4 }, { -20738, 10, -4 }, { 28362, 10, -4 }, { -8806, 10, -4 }, { 281, 10, -4 }, { -12438, 10, -4 }, { 15297, 10, -4 }, { -13698, 10, -4 }, { 997, 10, -4 } }, z { { -1879, 10, -3 }, { 4652, 10, -4 }, { -3009, 10, -4 }, { 1701, 10, -4 }, { -4387, 10, -4 }, { -719, 10, -3 }, { 5149, 10, -4 }, { 8416, 10, -4 }, { 15304, 10, -4 }, { -498, 10, -4 }, { -4729, 10, -4 }, { 2651, 10, -4 }, { -126, 10, -4 }, { 2956, 10, -4 }, { -2568, 10, -4 }, { -2247, 10, -4 }, { 515, 10, -4 }, { 435, 10, -3 }, { 241, 10, -3 }, { -3416, 10, -4 }, { 1444, 10, -4 }, { 14114, 10, -4 }, { -1924, 10, -4 }, { -1478, 10, -3 }, { 5056, 10, -4 }, { -4724, 10, -4 }, { 5182, 10, -4 }, { 844, 10, -4 }, { -12535, 10, -4 }, { 17088, 10, -4 }, { -7485, 10, -4 }, { 21193, 10, -4 }, { -13613, 10, -4 }, { -23118, 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 "00F7208600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756543, 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 { 62703, 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 { "10411042 1 17977104553666499274", "10595046 47 18271807900308212177", "10693767 8 17916317039596317758", "10835480 77 18333732442234050313", "10912923 1 17917435281064170619", "12107183 9 17622738517709406745", "12236239 1 18130786729484289579", "12730499 353 18335712658402040770", "12838862 33 18338223969083534712", "13533116 47 18272086067801506259", "13668630 136 14548745023028074077", "14528608 73 18272652354986655985", "15183329 4 17704073993448910577", "1577012 14 18131072606829086521", "16079462 125 17385438826295776549", "18335252 114 18410013252324736796", "18335252 98 18335989770230282779", "18681886 176 16559029419738691320", "19427546 62 18262805185036446266", "20157964 124 18408604755605126499", "20554085 129 18059564850557429568", "20612939 158 18411423877960345842", "20645477 70 18341334383887458550", "21033648 29 17022903420153375663", "21033650 10 15553905307393246195", "21150785 3 18272647978905553037", "21781055 127 14490748975670324140", "220451 1 17847062177879803115", "221357 26 18335981969699066005", "2297311 6 15698001847485564553", "23081809 10 17989486291286349275", "23522609 53 17702687492074956729", "23559900 14 18411978105109197121", "246663 6 14836125494572608077", "255183 451 17984709918355361574", "29717793 49 17988365870887624007", "3004659 81 17988644038882188206", "335352 9 18411144628678709790", "4073 2 18187370964788083163", "504579 68 18131628998151000413", "5283384 27 17967528016860247077", "5470011 282 18338504314916045735", "6025842 7 18412265017472806262", "6327066 14 18191028013935445804", "8272917 22 18412270515183717998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44153, 10, -2 }, { 21, 10, 0 }, { 238, 10, -2 }, { 114, 10, -2 }, { 2416, 10, -2 }, { 109, 10, -2 }, { -11, 10, -2 }, { -67, 10, -1 }, { -914, 10, -2 }, { -616, 10, -2 }, { -17, 10, -2 }, { 228, 10, -2 }, { -17, 10, -2 }, { -143, 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 { 937326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 86, 56, 84, 105, 96, 65, 92, 24, 98, 41, 40, 89, 19, 95, 97, 55, 102, 100, 42, 51, 8, 50, 106, 76, 101, 90, 49, 66, 103, 82, 64, 93, 80, 21, 104, 16, 57, 91, 9, 85, 53, 60, 70, 67, 47, 63, 25, 38, 10, 94, 52, 45, 48, 74, 4, 75, 87, 26, 20, 37, 54, 30, 33, 44, 2, 36, 6, 46, 43, 23, 31, 14, 32, 71, 28, 77, 68, 29, 13, 69, 99, 11, 83, 17, 72, 79, 22, 35, 5, 61, 78, 3, 7, 34, 39, 58, 59, 15, 12, 27, 73, 88, 81, 18, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.29", "10 0.91", "11 0.91", "12 0.1", "13 0.13", "14 -0.15", "15 -0.15", "16 0.13", "17 -0.15", "18 0.17", "19 0.03", "2 -0.57", "20 -0.15", "21 -0.05", "22 0.38", "23 0.49", "24 0.35", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.52", "30 0.4", "31 0.15", "32 0.06", "4 -0.52", "5 -0.52", "6 -0.52", "7 -0.5", "8 -0.5", "9 -0.62" } }, { 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 { 7, 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 9 18 19 20 22 rings", "6 12 13 14 15 16 17 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 7 } } }