PC-Compounds ::= { { id { id cid 13891338 }, 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 { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23 }, aid2 { 12, 14, 22, 23, 22, 9, 10, 15, 19, 16, 30, 31, 9, 11, 14, 12, 13, 15, 13, 24, 16, 25, 17, 18, 17, 26, 20, 27, 21, 22, 21, 28, 29, 32, 33, 34 }, order { double, double, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -30715, 10, -4 }, { -39592, 10, -4 }, { 43428, 10, -4 }, { 59458, 10, -4 }, { -9521, 10, -4 }, { 24278, 10, -4 }, { -56638, 10, -4 }, { -23887, 10, -4 }, { -21708, 10, -4 }, { 924, 10, -4 }, { -12895, 10, -4 }, { -32871, 10, -4 }, { -221, 10, -4 }, { -37439, 10, -4 }, { 13775, 10, -4 }, { -46624, 10, -4 }, { -48472, 10, -4 }, { 14863, 10, -4 }, { 36453, 10, -4 }, { 27552, 10, -4 }, { 38605, 10, -4 }, { 47637, 10, -4 }, { 53611, 10, -4 }, { -14013, 10, -4 }, { 8311, 10, -4 }, { -58416, 10, -4 }, { 6294, 10, -4 }, { 28826, 10, -4 }, { 48518, 10, -4 }, { -54484, 10, -4 }, { -66203, 10, -4 }, { 60698, 10, -4 }, { 58754, 10, -4 }, { 48805, 10, -4 } }, y { { 23138, 10, -4 }, { -28302, 10, -4 }, { -16537, 10, -4 }, { -26, 10, -3 }, { 8348, 10, -4 }, { -941, 10, -4 }, { 14203, 10, -4 }, { -10879, 10, -4 }, { 2474, 10, -4 }, { 422, 10, -4 }, { -18764, 10, -4 }, { 11344, 10, -4 }, { -13036, 10, -4 }, { -16522, 10, -4 }, { 7002, 10, -4 }, { 5571, 10, -4 }, { -7382, 10, -4 }, { 20472, 10, -4 }, { 4937, 10, -4 }, { 26159, 10, -4 }, { 18312, 10, -4 }, { -3728, 10, -4 }, { -26028, 10, -4 }, { -29295, 10, -4 }, { -19176, 10, -4 }, { -11747, 10, -4 }, { 26638, 10, -4 }, { 36681, 10, -4 }, { 22717, 10, -4 }, { 23877, 10, -4 }, { 10921, 10, -4 }, { -2706, 10, -3 }, { -22959, 10, -4 }, { -35692, 10, -4 } }, z { { -6449, 10, -4 }, { 481, 10, -3 }, { -5548, 10, -4 }, { -3527, 10, -4 }, { -76, 10, -4 }, { 267, 10, -4 }, { -7681, 10, -4 }, { 2678, 10, -4 }, { -261, 10, -4 }, { 3215, 10, -4 }, { 603, 10, -3 }, { -3873, 10, -4 }, { 6316, 10, -4 }, { 2256, 10, -4 }, { 3319, 10, -4 }, { -4277, 10, -4 }, { -1394, 10, -4 }, { 6371, 10, -4 }, { 285, 10, -4 }, { 6285, 10, -4 }, { 3192, 10, -4 }, { -3015, 10, -4 }, { -8919, 10, -4 }, { 8448, 10, -4 }, { 902, 10, -3 }, { -1646, 10, -4 }, { 8885, 10, -4 }, { 8644, 10, -4 }, { 312, 10, -3 }, { -9742, 10, -4 }, { -8149, 10, -4 }, { -649, 10, -4 }, { -18074, 10, -4 }, { -10657, 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 "00D3F70A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 689074, 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 { 50782, 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 { "10835480 77 18413102888304079904", "1100329 8 17185593512249224912", "11405975 8 18342741831616241921", "11719270 70 18342454877447931040", "12236239 1 16950280710897187316", "12403259 226 18339640148064209609", "12403259 415 18409447033210113057", "13134695 92 17489580178101467040", "13402501 40 18411140212719145350", "13533116 47 18060701714750880752", "13544592 145 18408603660325032556", "13583140 156 17201628081253934880", "14341114 176 18410296925707569609", "14573314 32 18408041822989732726", "14790565 3 17403463970265645073", "14866123 147 17767414482796630592", "15099037 51 18411699872352850378", "15183329 4 18336829689222379370", "15196674 1 18337389451935618209", "15961568 22 17678174013251453700", "17349148 13 16487264274324014478", "17492 89 18339924947161309238", "17844677 252 18338524143735480761", "18186145 218 18187634830018727213", "200 152 17632859732717561177", "20645477 70 17988934396457415564", "20832881 197 18411419471387008946", "21065198 57 18340485672447797569", "21065201 7 18188201104371677617", "21267235 1 18261679276792941659", "21279426 13 18410010992306463815", "21521239 73 18129925859087621047", "221357 26 18412821378524291861", "221490 88 18339365278841775512", "2215653 11 18342174445030110622", "22393880 68 18333723620123466971", "23402539 116 18409161143143821477", "23559900 14 18411975879773123760", "23569914 152 17765122022828690007", "3004659 81 18188213105428498926", "3298306 158 18412827958367080686", "335352 9 18410291394032097429", "3421961 26 18272370884895626528", "350125 39 18335421227817692769", "3545911 37 18334010593106579341", "4073 2 18260551173045520106", "4214541 1 18410011056862978321", "495365 180 17846205722535343856", "4990 188 18408603673563362458", "5104073 3 18338795718696485025", "5207 123 18272093739019330790", "5281201 14 18411140281153726812", "59755656 215 18334572400371866335", "6138700 20 18267023856496957574", "633830 44 18187635959610826859", "77779 3 18338233876907967665", "90127 26 18041282170250946761", "9709674 26 18264772240775678210", "9995097 60 18342453785682466056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43491, 10, -2 }, { 1288, 10, -2 }, { 281, 10, -2 }, { 8, 10, -1 }, { 362, 10, -2 }, { 34, 10, -2 }, { 1, 10, -2 }, { 263, 10, -2 }, { 327, 10, -2 }, { 87, 10, -2 }, { -7, 10, -2 }, { 2, 10, -2 }, { 4, 10, -2 }, { 204, 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 { 967444, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2286, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 4, 7, 2, 8, 3, 9, 5, 6, 11, 10, 12 } } } } }, 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 -0.57", "10 0.31", "11 -0.15", "12 0.47", "13 -0.15", "14 0.47", "15 0.31", "16 0.11", "17 -0.14", "18 -0.15", "19 0.4", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.63", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.43", "30 0.4", "31 0.4", "4 -0.57", "5 -0.62", "6 -0.62", "7 -0.9", "8 0.09", "9 0.4" } }, { 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 { 3, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "6 5 8 9 10 11 13 rings", "6 6 15 18 19 20 21 rings", "6 8 9 12 14 16 17 rings" } } }, count { heavy-atom 23, 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 } } }