PC-Compounds ::= { { id { id cid 56693755 }, 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, 5, 5, 6, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 9, 20, 8, 5, 8, 9, 6, 7, 6, 11, 12, 8, 10, 21, 22, 15, 16, 13, 23, 14, 24, 14, 25, 26, 17, 27, 18, 28, 19, 29, 19, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, 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 { { -30778, 10, -4 }, { 6196, 10, -4 }, { -13045, 10, -4 }, { 4132, 10, -4 }, { -18496, 10, -4 }, { -9719, 10, -4 }, { 9252, 10, -4 }, { 649, 10, -4 }, { -21935, 10, -4 }, { 23996, 10, -4 }, { -32279, 10, -4 }, { -14798, 10, -4 }, { -37224, 10, -4 }, { -28485, 10, -4 }, { 30805, 10, -4 }, { 31069, 10, -4 }, { 44689, 10, -4 }, { 44952, 10, -4 }, { 51762, 10, -4 }, { -40743, 10, -4 }, { -28843, 10, -4 }, { -16031, 10, -4 }, { -39571, 10, -4 }, { -8038, 10, -4 }, { -47904, 10, -4 }, { -32301, 10, -4 }, { 25426, 10, -4 }, { 25882, 10, -4 }, { 49993, 10, -4 }, { 50459, 10, -4 }, { 62572, 10, -4 }, { -46905, 10, -4 }, { -47328, 10, -4 }, { -34277, 10, -4 } }, y { { 23836, 10, -4 }, { 21236, 10, -4 }, { 8147, 10, -4 }, { -13895, 10, -4 }, { -4943, 10, -4 }, { -15629, 10, -4 }, { -2054, 10, -4 }, { 10311, 10, -4 }, { 19536, 10, -4 }, { -702, 10, -4 }, { -7477, 10, -4 }, { -28641, 10, -4 }, { -20473, 10, -4 }, { -31063, 10, -4 }, { 4871, 10, -4 }, { -4989, 10, -4 }, { 6157, 10, -4 }, { -3705, 10, -4 }, { 1868, 10, -4 }, { 3761, 10, -3 }, { 17441, 10, -4 }, { 28256, 10, -4 }, { 344, 10, -4 }, { -37005, 10, -4 }, { -22308, 10, -4 }, { -41184, 10, -4 }, { 8204, 10, -4 }, { -9318, 10, -4 }, { 10486, 10, -4 }, { -7036, 10, -4 }, { 2867, 10, -4 }, { 41555, 10, -4 }, { 34203, 10, -4 }, { 45619, 10, -4 } }, z { { 10008, 10, -4 }, { -1681, 10, -4 }, { -318, 10, -3 }, { 768, 10, -4 }, { -2147, 10, -4 }, { -1, 10, -3 }, { -311, 10, -4 }, { -1882, 10, -4 }, { -5174, 10, -4 }, { 111, 10, -4 }, { -3048, 10, -4 }, { 1223, 10, -4 }, { -1812, 10, -4 }, { 338, 10, -4 }, { -10711, 10, -4 }, { 11342, 10, -4 }, { -10304, 10, -4 }, { 11751, 10, -4 }, { 928, 10, -4 }, { 379, 10, -3 }, { -13411, 10, -4 }, { -8176, 10, -4 }, { -4874, 10, -4 }, { 2858, 10, -4 }, { -2562, 10, -4 }, { 1292, 10, -4 }, { -19548, 10, -4 }, { 19857, 10, -4 }, { -18735, 10, -4 }, { 20499, 10, -4 }, { 1246, 10, -4 }, { 11912, 10, -4 }, { -4242, 10, -4 }, { 113, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036113FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 639397, 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 { 30476, 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 { "10319926 262 18270658923969330922", "10411042 1 18050850219489652399", "10493431 412 18267870484634419225", "10616163 171 18409166636455102166", "1100329 8 18411984689400186689", "12107183 9 18047180853119390026", "12236239 1 17822004346489988414", "12390115 104 18200326402939685913", "12403814 3 17603867758746048573", "12553582 1 18265048226784528635", "12788726 201 18337117876963987499", "13052359 8 18410857625361677169", "13140716 1 18121782991636053467", "138480 1 16537359888233326541", "14178342 30 18410282602101978826", "14790565 3 18123194506631281093", "15806764 133 17561090237008020288", "16752209 62 18410000057341073899", "16945 1 18411419548554190023", "1741750 31 18270399378151510585", "17804303 29 18341048643775796123", "18915476 22 16557919913542546559", "19591789 44 17763192336491629901", "200 152 17677042559908970802", "204376 136 18194404390405074169", "20510252 161 18343302578124716347", "21033648 29 17346303917660685858", "21041028 32 18120386594963033483", "21267235 1 18189903182710691994", "22182313 1 17988096503518777319", "2297311 6 18340779246637661582", "2334 1 17761491795862586303", "23402539 116 18341322396744466647", "23557571 272 18201728353421559844", "23558518 356 18262525925603945009", "23559900 14 18339357582693034116", "25147074 1 18192415403792617771", "2748010 2 18122071905554000095", "283562 15 18410288142779037227", "3091708 16 9273181567661904833", "312423 11 17968387831063934110", "335352 9 18336824299233823095", "350125 39 18410015442515594201", "5104073 3 18265614458261120368", "573450 72 18334285466634147266", "58807428 26 18119240658384941267", "59755656 520 18267022747804142348", "77492 1 17749105604439440142", "7808743 9 18410579444519835656", "8863177 126 17247246913629172043", "9709674 26 18341897372769892510" } }, { 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 }, { 916, 10, -2 }, { 356, 10, -2 }, { 96, 10, -2 }, { 88, 10, -1 }, { 63, 10, -2 }, { 1, 10, -1 }, { 229, 10, -2 }, { 69, 10, -2 }, { -716, 10, -2 }, { 39, 10, -2 }, { 7, 10, -1 }, { 19, 10, -2 }, { -101, 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 { 854772, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2231, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 7, 2, 10, 8, 4, 5, 6, 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 { "29", "1 -0.46", "10 0.09", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.23", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "4 -0.63", "5 0.12", "6 0.18", "7 0.36", "8 0.63", "9 0.53" } }, { 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 { "6", "1 2 acceptor", "1 20 hydrophobe", "1 4 acceptor", "6 10 15 16 17 18 19 rings", "6 3 4 5 6 7 8 rings", "6 5 6 11 12 13 14 rings" } } }, count { heavy-atom 20, 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 1 } } }