PC-Compounds ::= { { id { id cid 69529142 }, 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 { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 13, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 14, 6, 7, 10, 17, 12, 16, 15, 16, 10, 11, 8, 18, 19, 14, 20, 21, 11, 12, 15, 13, 22, 13, 23, 24, 25, 26, 27, 28, 29, 30 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { -38938, 10, -4 }, { -17748, 10, -4 }, { -13271, 10, -4 }, { 32814, 10, -4 }, { 41559, 10, -4 }, { -5315, 10, -4 }, { -23617, 10, -4 }, { -38767, 10, -4 }, { 18139, 10, -4 }, { -3058, 10, -4 }, { 527, 10, -3 }, { 20544, 10, -4 }, { 977, 10, -3 }, { -43572, 10, -4 }, { 29147, 10, -4 }, { 42653, 10, -4 }, { -15608, 10, -4 }, { -19855, 10, -4 }, { -20934, 10, -4 }, { -43403, 10, -4 }, { -42219, 10, -4 }, { 3626, 10, -4 }, { 11346, 10, -4 }, { -39539, 10, -4 }, { -5449, 10, -3 }, { 28264, 10, -4 }, { 52513, 10, -4 }, { -24075, 10, -4 }, { -18099, 10, -4 }, { -6835, 10, -4 } }, y { { 1111, 10, -4 }, { 6037, 10, -4 }, { -19831, 10, -4 }, { -9857, 10, -4 }, { 12025, 10, -4 }, { 2103, 10, -4 }, { 16951, 10, -4 }, { 15311, 10, -4 }, { 7116, 10, -4 }, { -10836, 10, -4 }, { 11114, 10, -4 }, { -5927, 10, -4 }, { -14738, 10, -4 }, { 2313, 10, -4 }, { 1563, 10, -3 }, { -669, 10, -4 }, { -27853, 10, -4 }, { 17556, 10, -4 }, { 26258, 10, -4 }, { 23869, 10, -4 }, { 15441, 10, -4 }, { 21236, 10, -4 }, { -24911, 10, -4 }, { -6428, 10, -4 }, { 1736, 10, -4 }, { 25899, 10, -4 }, { -3901, 10, -4 }, { -34453, 10, -4 }, { -21569, 10, -4 }, { -34003, 10, -4 } }, z { { -20922, 10, -4 }, { 9406, 10, -4 }, { 275, 10, -4 }, { -6362, 10, -4 }, { -1319, 10, -4 }, { 5508, 10, -4 }, { 2331, 10, -4 }, { 2519, 10, -4 }, { 2105, 10, -4 }, { 948, 10, -4 }, { 6098, 10, -4 }, { -2518, 10, -4 }, { -3007, 10, -4 }, { -3794, 10, -4 }, { 2452, 10, -4 }, { -5554, 10, -4 }, { 11833, 10, -4 }, { -7951, 10, -4 }, { 746, 10, -3 }, { -2526, 10, -4 }, { 12931, 10, -4 }, { 9729, 10, -4 }, { -6559, 10, -4 }, { 1398, 10, -4 }, { -3329, 10, -4 }, { 5876, 10, -4 }, { -8666, 10, -4 }, { 9762, 10, -4 }, { 20443, 10, -4 }, { 14074, 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 "0424EE3600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591478, 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 { 30483, 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 { "10608611 8 18341618174009511696", "11543360 7 16845568725252478388", "12119455 92 17604141545604185365", "12138202 97 18260546757703159995", "12670546 177 18060416906616038317", "12730499 353 18044381513890373105", "12892183 10 12180146266677706605", "13380535 76 18413111640998626970", "13583140 156 17022622004652514993", "14576447 43 17917698115666395869", "14897335 6 18412265034362005360", "14911166 2 18270130019710019684", "15209294 21 13262398847383918701", "16945 1 18198080100783969962", "17349148 13 18272079462252542370", "17357779 13 17977091681316807671", "18186145 218 18336823104879246229", "200 152 17346599685650311942", "20602899 9 16272214093255448255", "20645477 70 18060146435778193118", "21524375 3 18410856516690259627", "21634736 98 17844225510557001293", "22182313 1 18127711489755703278", "231179 274 17603579712263399580", "23382010 3 18341884199798805121", "23402539 116 18342172228690218852", "23402655 69 18130223749028766949", "23559900 14 18413111671843827466", "25 1 18339359665214004951", "2748010 2 18200043957357927162", "2871803 45 18341315735740404629", "4028521 119 18335976519701831861", "4175511 318 17530684316535602853", "4990 188 17703795777735244788", "633830 44 18340206276530579485", "69090 78 18412827975419621400", "81228 2 17971759032425311323", "83771 10 9511458913991492880", "9709674 26 18272942608839759006" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33002, 10, -2 }, { 802, 10, -2 }, { 221, 10, -2 }, { 113, 10, -2 }, { 36, 10, -2 }, { 12, 10, -1 }, { -43, 10, -2 }, { -297, 10, -2 }, { -279, 10, -2 }, { 73, 10, -2 }, { 71, 10, -2 }, { 113, 10, -2 }, { 17, 10, -2 }, { 36, 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 { 688262, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1891, 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 { 1, 55, 63, 30, 25, 79, 4, 60, 37, 44, 23, 51, 31, 33, 36, 69, 5, 15, 62, 68, 11, 39, 64, 71, 41, 13, 34, 72, 74, 48, 14, 57, 38, 18, 3, 2, 73, 29, 54, 75, 76, 45, 59, 7, 28, 19, 65, 40, 35, 24, 22, 10, 50, 58, 66, 70, 26, 46, 53, 61, 27, 16, 56, 43, 9, 47, 17, 21, 49, 42, 77, 12, 52, 6, 20, 8, 67, 32, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.29", "10 0.08", "11 -0.15", "12 0.31", "13 -0.15", "14 0.29", "15 0.16", "16 0.47", "17 0.28", "2 -0.36", "22 0.15", "23 0.15", "26 0.15", "27 0.15", "3 -0.36", "4 -0.62", "5 -0.62", "6 0.08", "7 0.28" } }, { 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 { 5, 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 3 acceptor", "1 5 acceptor", "3 4 5 16 cation", "6 4 5 9 12 15 16 rings", "6 6 9 10 11 12 13 rings" } } }, count { heavy-atom 17, 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 } } }