PC-Compounds ::= { { id { id cid 15664211 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 10, 13, 18, 6, 7, 8, 9, 18, 24, 7, 20, 21, 22, 23, 9, 10, 13, 11, 12, 14, 13, 15, 16, 25, 17, 26, 17, 27, 28, 19, 29, 30, 31 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 9342, 10, -4 }, { 201, 10, -4 }, { -26273, 10, -4 }, { -16474, 10, -4 }, { -21356, 10, -4 }, { -15846, 10, -4 }, { -26311, 10, -4 }, { -6725, 10, -4 }, { -8793, 10, -4 }, { 7186, 10, -4 }, { 18384, 10, -4 }, { 16043, 10, -4 }, { 2317, 10, -4 }, { 31497, 10, -4 }, { 26783, 10, -4 }, { 4218, 10, -3 }, { 39827, 10, -4 }, { -29264, 10, -4 }, { -4272, 10, -3 }, { -1859, 10, -3 }, { -7776, 10, -4 }, { -25314, 10, -4 }, { -36298, 10, -4 }, { -23699, 10, -4 }, { 33603, 10, -4 }, { 25203, 10, -4 }, { 52338, 10, -4 }, { 4815, 10, -3 }, { -49365, 10, -4 }, { -47209, 10, -4 }, { -41531, 10, -4 } }, y { { 26084, 10, -4 }, { -24753, 10, -4 }, { -15135, 10, -4 }, { 18968, 10, -4 }, { -8273, 10, -4 }, { 30767, 10, -4 }, { 20347, 10, -4 }, { 9502, 10, -4 }, { -3327, 10, -4 }, { 14416, 10, -4 }, { 4944, 10, -4 }, { -8317, 10, -4 }, { -13086, 10, -4 }, { 9354, 10, -4 }, { -17203, 10, -4 }, { 486, 10, -4 }, { -12775, 10, -4 }, { -13851, 10, -4 }, { -18149, 10, -4 }, { 39871, 10, -4 }, { 31308, 10, -4 }, { 14288, 10, -4 }, { 22246, 10, -4 }, { -10352, 10, -4 }, { 19647, 10, -4 }, { -27593, 10, -4 }, { 3926, 10, -4 }, { -19671, 10, -4 }, { -20464, 10, -4 }, { -10133, 10, -4 }, { -27066, 10, -4 } }, z { { -6166, 10, -4 }, { 7462, 10, -4 }, { -1668, 10, -3 }, { -2242, 10, -4 }, { 5054, 10, -4 }, { 6334, 10, -4 }, { 8456, 10, -4 }, { -645, 10, -4 }, { 2775, 10, -4 }, { -3036, 10, -4 }, { -1563, 10, -4 }, { 1995, 10, -4 }, { 4336, 10, -4 }, { -3765, 10, -4 }, { 3357, 10, -4 }, { -2399, 10, -4 }, { 1155, 10, -4 }, { -4829, 10, -4 }, { 402, 10, -4 }, { 1218, 10, -4 }, { 13504, 10, -4 }, { 17346, 10, -4 }, { 4811, 10, -4 }, { 14732, 10, -4 }, { -6548, 10, -4 }, { 6121, 10, -4 }, { -4111, 10, -4 }, { 2215, 10, -4 }, { -7968, 10, -4 }, { 6338, 10, -4 }, { 6616, 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 "00EF045300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 938465, 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 { 35541, 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 { "10062212 137 18263918848296814546", "104564 63 18413389821893482179", "10616163 171 18341333275680206422", "10967382 1 18120659290614971800", "11132069 177 18265891359440648968", "11578080 2 17631997750383487449", "12553582 1 18270392918484144583", "13140716 1 18264766558939796392", "13583140 156 14764077700906588562", "14178342 30 18266728104900560744", "14617773 55 18342184383558247969", "15196674 1 18408888404478763210", "15442244 35 18264489477809886642", "16945 1 18263935508474539800", "17492 89 18339642239735018270", "19591789 44 17113263239364823922", "200 152 18410285947486090751", "20261772 1 18267883712964509497", "20510252 161 18342459248764874272", "21029758 11 18339358681603385528", "21041028 32 18339651152287126827", "21267235 1 18409177618739063138", "21501502 16 18336830797371226114", "21634736 98 18339360871941696324", "22112679 90 18117538653192687562", "221357 26 18265032791668703463", "221490 88 17758399956338868427", "2334 1 18335423448104547808", "23388829 49 18411136982412952780", "23402539 116 18410849971550666054", "23419403 2 17112342187775458193", "23557571 272 18202569449778560382", "23558518 356 18261119560374641090", "23559900 14 18343011190997034840", "25147074 1 18261399910370619748", "2748010 2 18335424517583052988", "335352 9 17760087315876356230", "34934 24 18117558427132492697", "5104073 3 18339355263558466106", "6438718 38 18130795525202843295", "69090 78 18195528095314440801", "7164475 11 18412542085232491302", "7471813 234 18128804421377349101", "7832392 63 18194684765721905336", "81228 2 18335701667280043400", "90525 40 18200592497379871423", "9709674 26 18411145727605015126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36344, 10, -2 }, { 658, 10, -2 }, { 309, 10, -2 }, { 87, 10, -2 }, { 172, 10, -2 }, { 139, 10, -2 }, { -14, 10, -2 }, { -271, 10, -2 }, { -4, 10, -1 }, { -212, 10, -2 }, { 26, 10, -2 }, { -4, 10, -1 }, { -11, 10, -2 }, { -104, 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 { 797618, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1961, 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 "2010.05.05" }, value ivec { 1, 2, 5, 4, 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 { "28", "1 -0.57", "10 0.47", "11 0.09", "12 0.09", "13 0.47", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.57", "19 0.06", "2 -0.57", "20 0.1", "21 0.1", "22 0.1", "23 0.1", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.44", "5 -0.54", "6 -0.03", "7 -0.03", "8 0.11", "9 0.12" } }, { 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 3 acceptor", "1 4 cation", "1 5 donor", "6 11 12 14 15 16 17 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 19, 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 4 } } }