PC-Compounds ::= { { id { id cid 59949572 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 11 }, aid2 { 8, 11, 9, 20, 9, 10, 11, 6, 7, 9, 12, 8, 13, 14, 15, 16, 17, 10, 18, 19 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 12, 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 }, conformers { { x { { -22088, 10, -4 }, { 31749, 10, -4 }, { 33727, 10, -4 }, { -31891, 10, -4 }, { 12671, 10, -4 }, { 31, 10, -2 }, { 10569, 10, -4 }, { -11476, 10, -4 }, { 27004, 10, -4 }, { -18444, 10, -4 }, { -34922, 10, -4 }, { 11137, 10, -4 }, { 5275, 10, -4 }, { 5068, 10, -4 }, { 11196, 10, -4 }, { 828, 10, -4 }, { 1825, 10, -3 }, { -14186, 10, -4 }, { -44948, 10, -4 }, { 41017, 10, -4 } }, y { { -1222, 10, -3 }, { 13455, 10, -4 }, { -9125, 10, -4 }, { 8011, 10, -4 }, { 1274, 10, -4 }, { 52, 10, -4 }, { -9878, 10, -4 }, { 637, 10, -4 }, { 994, 10, -4 }, { 10448, 10, -4 }, { -3648, 10, -4 }, { 10833, 10, -4 }, { -9201, 10, -4 }, { 8228, 10, -4 }, { -19771, 10, -4 }, { -9032, 10, -4 }, { -944, 10, -3 }, { 1968, 10, -3 }, { -7684, 10, -4 }, { 13234, 10, -4 } }, z { { -7909, 10, -4 }, { -3439, 10, -4 }, { -2315, 10, -4 }, { 4855, 10, -4 }, { 4253, 10, -4 }, { -7718, 10, -4 }, { 14522, 10, -4 }, { -3881, 10, -4 }, { -818, 10, -4 }, { 2855, 10, -4 }, { -405, 10, -4 }, { 9428, 10, -4 }, { -1322, 10, -3 }, { -14784, 10, -4 }, { 9855, 10, -4 }, { 19438, 10, -4 }, { 22325, 10, -4 }, { 6558, 10, -4 }, { -54, 10, -4 }, { -6646, 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 "0392C20400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1061, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30505, 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 { "10219947 1 16588025714458106598", "107287 299 16515687706390255994", "10857977 72 17775275102050837699", "11062470 55 10881404235512385223", "124424 183 16415476013100159414", "12932764 1 17968086499936436341", "14325111 11 18343584048832839756", "15775835 57 18408324384493039713", "170605 34 18334295396424429584", "18186145 218 18113336418735814334", "190213 19 18409445890569080829", "19422 9 18412265042651447950", "20201158 50 16128659634724286631", "20279233 1 15626220217216337534", "20645464 45 17060625486406173735", "20645477 70 16951388954578962227", "20711983 171 18060143136731437637", "20871998 184 17845938558315972951", "21061003 4 16370733616733270965", "23235685 24 17703506614951449969", "23402539 116 17632568328546816493", "3248919 1 18271230686256827846", "369184 2 17967807228784337581", "5084963 1 16773790446033551919", "581208 293 17385439938375846994" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2135, 10, -1 }, { 597, 10, -2 }, { 121, 10, -2 }, { 1, 10, 0 }, { 78, 10, -2 }, { 1, 10, -2 }, { -23, 10, -2 }, { -26, 10, -2 }, { 31, 10, -2 }, { -11, 10, -2 }, { 1, 10, -2 }, { 14, 10, -2 }, { 22, 10, -2 }, { -57, 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 { 417622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1304, 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, 20, 21, 13, 6, 14, 12, 11, 19, 5, 2, 17, 9, 3, 15, 8, 7, 16, 22, 4, 10, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.08", "10 0.08", "11 0.23", "18 0.15", "19 0.15", "2 -0.65", "20 0.5", "3 -0.57", "4 -0.57", "5 0.06", "6 0.18", "8 -0.14", "9 0.66" } }, { 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 { 3, 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 4 acceptor", "1 7 hydrophobe", "3 2 3 9 anion", "5 1 4 8 10 11 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }