PC-Compounds ::= { { id { id cid 56604851 }, 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 { cl, cl, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 16, 16, 17, 18 }, aid2 { 14, 17, 9, 8, 17, 15, 7, 8, 15, 19, 9, 10, 11, 12, 13, 20, 16, 21, 14, 22, 14, 23, 18, 24, 18, 25 }, order { single, single, single, double, single, triple, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 15, below 19, 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 { { 48818, 10, -4 }, { -40502, 10, -4 }, { 19945, 10, -4 }, { -21213, 10, -4 }, { -645, 10, -3 }, { -2034, 10, -4 }, { 10611, 10, -4 }, { -14253, 10, -4 }, { 21113, 10, -4 }, { 11926, 10, -4 }, { -17529, 10, -4 }, { 32929, 10, -4 }, { 2374, 10, -3 }, { 34242, 10, -4 }, { -4627, 10, -4 }, { -28665, 10, -4 }, { -31972, 10, -4 }, { -36079, 10, -4 }, { -1095, 10, -4 }, { 3911, 10, -4 }, { -11678, 10, -4 }, { 41026, 10, -4 }, { 24629, 10, -4 }, { -31556, 10, -4 }, { -44781, 10, -4 } }, y { { 18855, 10, -4 }, { 12809, 10, -4 }, { -13784, 10, -4 }, { 595, 10, -4 }, { -30187, 10, -4 }, { -1197, 10, -3 }, { -432, 10, -3 }, { -2966, 10, -4 }, { -5646, 10, -4 }, { 4171, 10, -4 }, { 102, 10, -3 }, { 152, 10, -3 }, { 11339, 10, -4 }, { 10013, 10, -4 }, { -22223, 10, -4 }, { 9182, 10, -4 }, { 8535, 10, -4 }, { 13057, 10, -4 }, { -17899, 10, -4 }, { 5308, 10, -4 }, { -2028, 10, -4 }, { 385, 10, -4 }, { 17908, 10, -4 }, { 12523, 10, -4 }, { 19425, 10, -4 } }, z { { -5909, 10, -4 }, { -18852, 10, -4 }, { 19915, 10, -4 }, { -6586, 10, -4 }, { -16526, 10, -4 }, { 2247, 10, -4 }, { 244, 10, -4 }, { 4443, 10, -4 }, { 9329, 10, -4 }, { -10745, 10, -4 }, { 17304, 10, -4 }, { 7425, 10, -4 }, { -12647, 10, -4 }, { -3563, 10, -4 }, { -828, 10, -3 }, { 1895, 10, -3 }, { -4592, 10, -4 }, { 7843, 10, -4 }, { 11468, 10, -4 }, { -17992, 10, -4 }, { 25913, 10, -4 }, { 14586, 10, -4 }, { -21262, 10, -4 }, { 28869, 10, -4 }, { 9025, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "035FB8B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 386364, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20298, 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 { "10618630 7 8502378814817749592", "1100329 8 14362185679510841713", "11221954 11 17825384072987207421", "11640471 11 18410003360270859058", "12077114 3 17022904545039428125", "12138202 97 17774728666009604822", "121448 382 17632853140132958247", "12173636 292 17988100944741567249", "12251169 10 15936700357764846880", "12500047 106 18060145383669103638", "12507560 40 17240205412871217729", "12633257 1 14851601102731136596", "12788726 201 18124301968101051783", "12892183 10 16081091467482910569", "13103583 49 8934148364455711493", "13134695 92 17830174601909571230", "13583140 156 17967816101754449689", "13675066 3 17822299024053885100", "13705890 14 12895070704621456672", "15209294 21 18189048871472550920", "15309172 13 18411426093920500479", "15534591 1 18263933305235652626", "15775835 57 18408606980408845832", "16752209 62 18128237073109099447", "16945 1 17968941877038584274", "1813 80 17337891330458248526", "18186145 218 17987813924698236020", "18534176 82 17274270576965669030", "19049666 15 16227158194160951521", "193927 3 10015597120489418632", "19784866 170 17022623074589793524", "20361792 2 11170204197574164355", "21065199 12 16732989712531154697", "21524375 3 18336838575119279175", "21713013 43 14045736024089900997", "22907989 373 17416129618415013892", "231179 274 18186525401707142676", "23402539 116 17561089085766763616", "23557571 272 17342925255556363858", "23559900 14 16226612845205419226", "25 1 16629425582786982826", "3323516 105 14117505563128929725", "633830 44 17845390863590267573", "81228 2 17770784812142755655", "90316 7 12324235066427042431" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35694, 10, -2 }, { 765, 10, -2 }, { 213, 10, -2 }, { 186, 10, -2 }, { 261, 10, -2 }, { 112, 10, -2 }, { -17, 10, -2 }, { -627, 10, -2 }, { 28, 10, -2 }, { 24, 10, -2 }, { 107, 10, -2 }, { -138, 10, -2 }, { 29, 10, -2 }, { -62, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 750501, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2027, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 37, 6, 32, 15, 18, 5, 38, 33, 24, 20, 36, 35, 3, 22, 10, 26, 16, 23, 9, 34, 14, 29, 2, 12, 17, 11, 25, 27, 13, 31, 30, 21, 7, 28, 19, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.18", "15 0.36", "16 -0.15", "17 0.49", "18 -0.15", "2 -0.18", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.19", "4 -0.62", "5 -0.56", "6 0.49", "7 -0.14", "8 0.17", "9 0.19" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 4 acceptor", "1 5 acceptor", "6 4 8 11 16 17 18 rings", "6 7 9 10 12 13 14 rings" } } }, count { heavy-atom 18, 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 2 } } }