PC-Compounds ::= { { id { id cid 86531 }, 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 }, element { f, f, f, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 9, 9, 9, 7, 16, 10, 25, 10, 8, 9, 10, 11, 12, 13, 17, 14, 18, 15, 19, 15, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 10, parity any, 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 }, conformers { { x { { 12522, 10, -4 }, { 28592, 10, -4 }, { 13896, 10, -4 }, { 9529, 10, -4 }, { 9483, 10, -4 }, { 18225, 10, -4 }, { 6699, 10, -4 }, { -8087, 10, -4 }, { 15478, 10, -4 }, { 12204, 10, -4 }, { -16466, 10, -4 }, { -13538, 10, -4 }, { -30294, 10, -4 }, { -27367, 10, -4 }, { -35745, 10, -4 }, { 4866, 10, -4 }, { -124, 10, -2 }, { -7474, 10, -4 }, { -36818, 10, -4 }, { -31621, 10, -4 }, { -46512, 10, -4 }, { -3713, 10, -4 }, { 13178, 10, -4 }, { 1885, 10, -4 }, { 1294, 10, -3 } }, y { { -21332, 10, -4 }, { -7067, 10, -4 }, { -11453, 10, -4 }, { 2637, 10, -4 }, { 16387, 10, -4 }, { 23646, 10, -4 }, { 195, 10, -3 }, { 833, 10, -4 }, { -961, 10, -3 }, { 15075, 10, -4 }, { 10405, 10, -4 }, { -9786, 10, -4 }, { 9361, 10, -4 }, { -10831, 10, -4 }, { -1256, 10, -4 }, { -8957, 10, -4 }, { 18748, 10, -4 }, { -17513, 10, -4 }, { 16813, 10, -4 }, { -19105, 10, -4 }, { -2073, 10, -4 }, { -14206, 10, -4 }, { -15938, 10, -4 }, { -5864, 10, -4 }, { 24822, 10, -4 } }, z { { -2904, 10, -4 }, { 101, 10, -3 }, { 16443, 10, -4 }, { -16297, 10, -4 }, { 16984, 10, -4 }, { -2619, 10, -4 }, { -2168, 10, -4 }, { -563, 10, -4 }, { 3117, 10, -4 }, { 3736, 10, -4 }, { -6286, 10, -4 }, { 6656, 10, -4 }, { -4787, 10, -4 }, { 8151, 10, -4 }, { 2429, 10, -4 }, { -22902, 10, -4 }, { -11944, 10, -4 }, { 11241, 10, -4 }, { -9243, 10, -4 }, { 13756, 10, -4 }, { 3591, 10, -4 }, { -18645, 10, -4 }, { -24351, 10, -4 }, { -32983, 10, -4 }, { 20605, 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 "0001520300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 479465, 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 { 2544, 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 17489582320973025542", "10922049 32 18120947367072837860", "12326174 3 18059869362604513557", "12423570 1 14715158435695212988", "12932764 1 18337404819877060479", "13134695 92 17916003690717405561", "14344429 50 18335425634095208453", "14648413 74 18333730217235619913", "14817 1 17330819232917851742", "15219456 202 18335419105771539161", "15557651 10 17769665522032033809", "15775835 57 17915738888835308401", "16945 1 18337104579539309190", "17990270 104 18411136896645559987", "20201158 50 18410572843038543963", "20511035 2 18270944821797355129", "20653091 64 18410297986279467024", "20711985 344 17194346784378764150", "21501502 16 18410292553599232137", "21524375 3 17626103409758875184", "23419403 2 17244662786124082470", "23552423 10 17240774999055539427", "23559900 14 18118681012015990874", "2748010 2 18113901585098205495", "430814 3 18053660566587784728", "528886 8 16443358545696357358", "68419 9 17341499180253218044", "7364860 26 18408045129914174813", "81228 2 17336480639695645432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28984, 10, -2 }, { 411, 10, -2 }, { 187, 10, -2 }, { 151, 10, -2 }, { 308, 10, -2 }, { 38, 10, -2 }, { 49, 10, -2 }, { -2, 10, -2 }, { -49, 10, -2 }, { -96, 10, -2 }, { -21, 10, -2 }, { -53, 10, -2 }, { -23, 10, -2 }, { 46, 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 { 61744, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 162, 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 "2010.05.05" }, value ivec { 1, 9, 10, 7, 6, 2, 4, 5, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.34", "10 0.66", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.28", "17 0.15", "18 0.15", "19 0.15", "2 -0.34", "20 0.15", "21 0.15", "25 0.5", "3 -0.34", "4 -0.56", "5 -0.65", "6 -0.57", "7 0.48", "8 -0.14", "9 1.02" } }, { 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 { 4, 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 { "5", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 10 anion", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }