PC-Compounds ::= { { id { id cid 68001930 }, 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 { s, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 7, 8, 15, 5, 6, 23, 15, 33, 34, 7, 9, 8, 21, 22, 10, 12, 11, 24, 13, 25, 13, 15, 14, 26, 27, 16, 17, 18, 28, 19, 29, 20, 30, 20, 31, 32 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 1, lbottom 6, right 12, rtop 14, rbottom 26, parity any, 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 { { 188, 10, -4 }, { 50213, 10, -4 }, { 231, 10, -3 }, { 62269, 10, -4 }, { 14138, 10, -4 }, { -9343, 10, -4 }, { 14705, 10, -4 }, { -12242, 10, -4 }, { 26039, 10, -4 }, { 27026, 10, -4 }, { 38227, 10, -4 }, { -24062, 10, -4 }, { 38724, 10, -4 }, { -35542, 10, -4 }, { 50386, 10, -4 }, { -36767, 10, -4 }, { -45204, 10, -4 }, { -47656, 10, -4 }, { -56092, 10, -4 }, { -57318, 10, -4 }, { -7574, 10, -4 }, { -17635, 10, -4 }, { 2743, 10, -4 }, { 25629, 10, -4 }, { 27635, 10, -4 }, { -25935, 10, -4 }, { 47789, 10, -4 }, { -29314, 10, -4 }, { -44384, 10, -4 }, { -4861, 10, -3 }, { -63616, 10, -4 }, { -65796, 10, -4 }, { 63302, 10, -4 }, { 70886, 10, -4 } }, y { { 23093, 10, -4 }, { -22769, 10, -4 }, { -7498, 10, -4 }, { -4204, 10, -4 }, { -107, 10, -3 }, { -33, 10, -4 }, { 12588, 10, -4 }, { 11194, 10, -4 }, { -855, 10, -3 }, { 18473, 10, -4 }, { -2632, 10, -4 }, { 1245, 10, -3 }, { 10898, 10, -4 }, { 3381, 10, -4 }, { -10606, 10, -4 }, { -7746, 10, -4 }, { 5903, 10, -4 }, { -16349, 10, -4 }, { -2699, 10, -4 }, { -13825, 10, -4 }, { 4032, 10, -4 }, { -7084, 10, -4 }, { -17362, 10, -4 }, { -19149, 10, -4 }, { 29016, 10, -4 }, { 20783, 10, -4 }, { 16189, 10, -4 }, { -9844, 10, -4 }, { 14535, 10, -4 }, { -25014, 10, -4 }, { -736, 10, -4 }, { -20524, 10, -4 }, { 5599, 10, -4 }, { -9565, 10, -4 } }, z { { -924, 10, -4 }, { 2009, 10, -4 }, { 6802, 10, -4 }, { -3974, 10, -4 }, { 3342, 10, -4 }, { 11078, 10, -4 }, { -55, 10, -4 }, { 1568, 10, -4 }, { 2975, 10, -4 }, { -3358, 10, -4 }, { -352, 10, -4 }, { -4644, 10, -4 }, { -3465, 10, -4 }, { -3152, 10, -4 }, { -576, 10, -4 }, { -11475, 10, -4 }, { 6585, 10, -4 }, { -10061, 10, -4 }, { 8, 10, -1 }, { -323, 10, -4 }, { 21123, 10, -4 }, { 12152, 10, -4 }, { 911, 10, -3 }, { 5449, 10, -4 }, { -5988, 10, -4 }, { -11393, 10, -4 }, { -6142, 10, -4 }, { -19109, 10, -4 }, { 13147, 10, -4 }, { -1654, 10, -3 }, { 15583, 10, -4 }, { 779, 10, -4 }, { -6253, 10, -4 }, { -4268, 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 "040DA08A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 708546, 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 { 35539, 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 12391506512198141087", "11045515 52 18334011670648362677", "11089746 13 11674883311931244038", "117890 112 8646772192051510063", "12166972 35 17603310353695406052", "12236239 1 18201442493146284761", "12596602 18 17203326749282980171", "12616971 3 18413111679916979253", "12633257 1 15051723222660568285", "13167823 11 18413106173657999565", "13288520 33 18412826885109838413", "13533116 47 18341896316292197136", "13675066 3 13614244810619771629", "13862211 1 18333727992764099858", "13955234 65 18198339761427378832", "14350574 20 18260268550959041677", "14576447 43 18335698326180355322", "14767858 380 18187096061553881956", "15163728 17 14057543606704119303", "15188451 53 15913032284236206829", "15196674 1 18409165510930765701", "15348495 7 15051441751900054486", "15788980 27 18408884031838162989", "17349148 13 18187365411157544128", "17780758 139 17775003471181465249", "17844677 252 18412549807837351601", "1813 80 18410304600851012541", "19489759 90 12540697024567666519", "19784866 140 18114177514892270713", "19784866 170 11600004357965702232", "19784866 240 18273220785028196573", "200 152 18412826875939739752", "20028762 73 18343298171710726222", "20645477 70 18260831501429336842", "21150785 3 16515693264283652182", "21267235 1 18410018731790006267", "21637258 2 17846769728902753855", "21709351 56 18113615673220169309", "221357 26 18187641410188232253", "221490 88 18262804110635057507", "22393880 68 17895743020212190829", "22950370 63 18413390955849406781", "23402539 116 18410009905711496685", "23522609 53 18122940639667451852", "23557571 272 15482122574208811696", "23559900 14 17822015362590635424", "2767999 5 8358258129078305343", "2838139 119 11746937598448968719", "2871803 45 17968087638445836361", "3004659 81 18260826003343768084", "314194 84 18340769333715738731", "3286 77 18060415824511340776", "34797466 226 14851615374991616415", "351380 3 18411980256339432567", "4214541 1 18412826863677609161", "46194498 28 17168424977357358237", "465052 167 18343588434485183118", "5104073 3 17775007950900829715", "559249 180 18272087185210220023", "602551 16 16271639104756226357", "7495541 125 17775000227932667088", "7970288 3 18340762736852324295" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39961, 10, -2 }, { 1411, 10, -2 }, { 2, 10, 0 }, { 91, 10, -2 }, { 39, 10, -2 }, { 23, 10, -2 }, { 1, 10, -2 }, { -773, 10, -2 }, { 96, 10, -2 }, { -92, 10, -2 }, { 21, 10, -2 }, { 77, 10, -2 }, { -1, 10, -1 }, { -75, 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 { 858902, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2195, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 2, 1, 4 } } } } }, 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 -0.2", "10 -0.15", "11 0.09", "12 -0.18", "13 -0.15", "14 0.03", "15 0.54", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.87", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.37", "4 -0.8", "5 0.1", "6 0.51", "7 0.1", "8 -0.04", "9 -0.15" } }, { 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 { 26, 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "6 1 3 5 6 7 8 rings", "6 14 16 17 18 19 20 rings", "6 5 7 9 10 11 13 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }