PC-Compounds ::= { { id { id cid 2314 }, 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 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 16 }, aid2 { 6, 7, 6, 8, 11, 15, 15, 15, 16, 26, 9, 10, 8, 11, 12, 17, 18, 19, 20, 21, 22, 13, 14, 23, 14, 24, 25, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -7851, 10, -4 }, { -27996, 10, -4 }, { 16513, 10, -4 }, { 22966, 10, -4 }, { 36428, 10, -4 }, { -21661, 10, -4 }, { -6316, 10, -4 }, { -17816, 10, -4 }, { -29375, 10, -4 }, { -22014, 10, -4 }, { 5207, 10, -4 }, { -18432, 10, -4 }, { 4854, 10, -4 }, { -6898, 10, -4 }, { 25247, 10, -4 }, { 47144, 10, -4 }, { -39913, 10, -4 }, { -24984, 10, -4 }, { -29093, 10, -4 }, { -32275, 10, -4 }, { -16462, 10, -4 }, { -17351, 10, -4 }, { -27512, 10, -4 }, { 13701, 10, -4 }, { -6989, 10, -4 }, { 37166, 10, -4 }, { 48056, 10, -4 }, { 56401, 10, -4 }, { 45223, 10, -4 } }, y { { -11905, 10, -4 }, { -1218, 10, -4 }, { 2653, 10, -4 }, { -458, 10, -4 }, { -782, 10, -3 }, { -13682, 10, -4 }, { 1541, 10, -4 }, { 7643, 10, -4 }, { -19616, 10, -4 }, { -23128, 10, -4 }, { 8704, 10, -4 }, { 21245, 10, -4 }, { 225, 10, -2 }, { 28735, 10, -4 }, { -182, 10, -3 }, { -13375, 10, -4 }, { -21185, 10, -4 }, { -29104, 10, -4 }, { -12807, 10, -4 }, { -24826, 10, -4 }, { -18831, 10, -4 }, { -32748, 10, -4 }, { 26013, 10, -4 }, { 28545, 10, -4 }, { 39479, 10, -4 }, { -8355, 10, -4 }, { -23984, 10, -4 }, { -8235, 10, -4 }, { -12191, 10, -4 } }, z { { 4032, 10, -4 }, { -3779, 10, -4 }, { 94, 10, -2 }, { -12719, 10, -4 }, { 4682, 10, -4 }, { 21, 10, -4 }, { 251, 10, -3 }, { -1948, 10, -4 }, { 118, 10, -2 }, { -11988, 10, -4 }, { 5004, 10, -4 }, { -416, 10, -3 }, { 2843, 10, -4 }, { -1712, 10, -4 }, { -735, 10, -4 }, { -3251, 10, -4 }, { 9268, 10, -4 }, { 15055, 10, -4 }, { 20386, 10, -4 }, { -15413, 10, -4 }, { -20407, 10, -4 }, { -9619, 10, -4 }, { -7674, 10, -4 }, { 4681, 10, -4 }, { -3337, 10, -4 }, { 14794, 10, -4 }, { -798, 10, -4 }, { -552, 10, -4 }, { -1394, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000090A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 404089, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35674, 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 { "10616163 171 18338518513445215022", "12500047 106 18122618354406385932", "12524768 44 17759233390467898913", "12553582 1 18267590280683152542", "13140716 1 18411423933647318801", "14115302 16 18186802452413832108", "15279308 51 18056758956306134831", "15669948 3 18263918852681082250", "16752209 62 18191005838443893569", "16945 1 18335691716083495929", "17870717 6 18055648222308798254", "19141452 34 18060419144673976207", "20361792 2 18339361997228499727", "20524608 308 18196369226046562356", "20645476 183 17604711032635202001", "20645477 70 17616235319344817479", "20711985 344 18336814312922948865", "20871998 184 18342740684743805702", "20871998 22 18265897054203319121", "20871999 31 18335132060053479781", "21061003 4 17275385395941082960", "21296965 67 18337674221210065875", "22213442 358 18340483477920001840", "23114952 82 17682657860207366725", "2334 1 18120649386504945737", "23402539 116 18198048205998465285", "23557571 272 18343023259886589980", "23559900 14 18197770013257463818", "2748010 2 18192695955430448465", "3071541 250 18190187977696622225", "559249 180 17902787462900786178", "7364860 26 17836929271316793977", "81228 2 18409157792927373577", "84936 182 8500728413499970879", "8809292 202 18340204090265527752", "9709674 26 18127129676395881214" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30081, 10, -2 }, { 582, 10, -2 }, { 289, 10, -2 }, { 98, 10, -2 }, { 74, 10, -1 }, { 116, 10, -2 }, { -5, 10, -2 }, { -45, 10, -1 }, { -31, 10, -2 }, { -185, 10, -2 }, { -25, 10, -2 }, { -22, 10, -2 }, { -37, 10, -2 }, { 34, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 642353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 168, 10, 0 } } } } }, 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, 21, 9, 18, 22, 17, 11, 2, 15, 20, 25, 12, 19, 10, 16, 7, 4, 3, 23, 26, 8, 6, 24, 5, 13, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.78", "16 0.3", "2 -0.36", "23 0.15", "24 0.15", "25 0.15", "26 0.37", "3 -0.23", "4 -0.57", "5 -0.73", "6 0.56", "7 0.08", "8 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 36, 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 1 acceptor", "1 2 acceptor", "1 4 acceptor", "1 5 donor", "3 6 9 10 hydrophobe", "5 1 2 6 7 8 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 16, 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 2 } } }