PC-Compounds ::= { { id { id cid 24139 }, 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 }, element { o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 11, 12, 8, 24, 10, 25, 12, 26, 13, 27, 14, 9, 14, 23, 9, 10, 16, 12, 17, 11, 18, 13, 19, 20, 21, 22, 15, 28, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 9, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 12, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 10, bottom 13, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 4, bottom 9, below 20, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 15536, 10, -4 }, { -9387, 10, -4 }, { 18248, 10, -4 }, { -2497, 10, -4 }, { 42672, 10, -4 }, { -33136, 10, -4 }, { -19991, 10, -4 }, { -1443, 10, -4 }, { -7093, 10, -4 }, { 13069, 10, -4 }, { 21439, 10, -4 }, { 2569, 10, -4 }, { 35692, 10, -4 }, { -31907, 10, -4 }, { -43771, 10, -4 }, { -2184, 10, -4 }, { -8703, 10, -4 }, { 13288, 10, -4 }, { 2198, 10, -3 }, { 3264, 10, -4 }, { 35841, 10, -4 }, { 41061, 10, -4 }, { -20162, 10, -4 }, { -8844, 10, -4 }, { 26702, 10, -4 }, { 1142, 10, -4 }, { 37848, 10, -4 }, { -5298, 10, -3 }, { -44001, 10, -4 }, { -43168, 10, -4 } }, y { { -11549, 10, -4 }, { 21052, 10, -4 }, { 24352, 10, -4 }, { -26281, 10, -4 }, { -10532, 10, -4 }, { 4968, 10, -4 }, { -4939, 10, -4 }, { 10837, 10, -4 }, { -2805, 10, -4 }, { 12499, 10, -4 }, { 347, 10, -4 }, { -14118, 10, -4 }, { 1081, 10, -4 }, { -84, 10, -3 }, { -4072, 10, -4 }, { 12305, 10, -4 }, { -2897, 10, -4 }, { 13876, 10, -4 }, { -543, 10, -4 }, { -15361, 10, -4 }, { 138, 10, -3 }, { 9793, 10, -4 }, { -9067, 10, -4 }, { 19977, 10, -4 }, { 26412, 10, -4 }, { -33545, 10, -4 }, { -18241, 10, -4 }, { -2929, 10, -4 }, { 2759, 10, -4 }, { -14384, 10, -4 } }, z { { 2827, 10, -4 }, { 3134, 10, -4 }, { -435, 10, -3 }, { 2944, 10, -4 }, { -1176, 10, -4 }, { 11365, 10, -4 }, { -5092, 10, -4 }, { -293, 10, -3 }, { 1141, 10, -4 }, { 1633, 10, -4 }, { -2443, 10, -4 }, { -2538, 10, -4 }, { 294, 10, -3 }, { 613, 10, -4 }, { -807, 10, -3 }, { -13776, 10, -4 }, { 1201, 10, -3 }, { 1252, 10, -3 }, { -13378, 10, -4 }, { -13421, 10, -4 }, { 13886, 10, -4 }, { -904, 10, -4 }, { -14377, 10, -4 }, { 12783, 10, -4 }, { -24, 10, -4 }, { -2398, 10, -4 }, { 2272, 10, -4 }, { -2286, 10, -4 }, { -16604, 10, -4 }, { -11667, 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 "00005E4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 296789, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18408323284859975671", "10967382 1 18410292536224125622", "11132069 177 18342450448139403610", "11471102 20 18408599283769286348", "11680986 33 18265617774244975536", "12032990 46 18409733962631616214", "124424 183 17894629253577240867", "13140716 1 18265330797309709362", "13380535 21 17973734858962319924", "13690532 89 18410289207545518870", "13862211 1 18410004412754695914", "14115302 16 18040443217293694638", "14251717 144 18411414029610690695", "14911166 2 18408887351879557558", "14993402 34 18409448089756042078", "15848702 151 17775010029090423054", "16945 1 18408889533364091574", "18175812 5 17531246201273824855", "18186145 218 18411422842741157317", "18511873 20 18343302591067679262", "193761 8 17833551571590646902", "200 152 18201991149791131117", "20201158 50 18261110755718181275", "20510252 161 18272366422097948400", "20511035 2 18055071231727075014", "20645477 70 18335977657799625935", "20671657 1 18191875732472400132", "21029758 27 18187093836407589164", "21501502 16 18049159161836161790", "2334 1 17977667837745544054", "23402539 116 18342448210751638406", "23402655 69 18339910521225485877", "23463225 33 18410012147684386220", "23493267 7 17168139005897995465", "23557571 272 14764635218074196139", "23559900 14 18269562796860692668", "2748010 2 18050292758361257030", "3286 77 17417802976344026305", "43471831 8 18191302676619303762", "528886 8 18411412934167261339", "53655031 270 18340207401379331889", "63268167 104 18341331210090931345", "7364860 26 18270398429454822688" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2685, 10, -1 }, { 652, 10, -2 }, { 206, 10, -2 }, { 76, 10, -2 }, { 178, 10, -2 }, { 13, 10, -2 }, { -4, 10, -2 }, { -85, 10, -2 }, { 35, 10, -2 }, { -76, 10, -2 }, { -4, 10, -2 }, { 41, 10, -2 }, { 5, 10, -2 }, { -32, 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 { 535134, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1559, 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, 23, 31, 17, 10, 21, 20, 2, 26, 11, 13, 19, 16, 18, 6, 29, 28, 30, 12, 8, 14, 4, 9, 24, 25, 27, 15, 22, 5, 3, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.68", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "27 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.28", "9 0.3" } }, { 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 { 42, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }