PC-Compounds ::= { { id { id cid 72201043 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { s, s, s, s, n, n, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 12 }, aid2 { 2, 7, 8, 5, 7, 6, 8, 11, 12, 9, 10, 11, 13, 12, 14, 15, 16 }, order { single, single, single, single, single, single, single, double, double, double, 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 }, conformers { { x { { -6508, 10, -4 }, { 6271, 10, -4 }, { -21144, 10, -4 }, { 21401, 10, -4 }, { -32946, 10, -4 }, { 33087, 10, -4 }, { -1825, 10, -3 }, { 18283, 10, -4 }, { -26601, 10, -4 }, { 26468, 10, -4 }, { -34675, 10, -4 }, { 34613, 10, -4 }, { -27003, 10, -4 }, { 26701, 10, -4 }, { -42097, 10, -4 }, { 41937, 10, -4 } }, y { { 17639, 10, -4 }, { 18074, 10, -4 }, { -8762, 10, -4 }, { -8378, 10, -4 }, { -14688, 10, -4 }, { -14533, 10, -4 }, { 5612, 10, -4 }, { 571, 10, -3 }, { 5774, 10, -4 }, { 5597, 10, -4 }, { -5958, 10, -4 }, { -6088, 10, -4 }, { 13669, 10, -4 }, { 13277, 10, -4 }, { -8376, 10, -4 }, { -8682, 10, -4 } }, z { { -8209, 10, -4 }, { 8025, 10, -4 }, { -124, 10, -2 }, { 12666, 10, -4 }, { -2307, 10, -4 }, { 2576, 10, -4 }, { -3545, 10, -4 }, { 3437, 10, -4 }, { 7416, 10, -4 }, { -7649, 10, -4 }, { 7588, 10, -4 }, { -7598, 10, -4 }, { 1481, 10, -3 }, { -15271, 10, -4 }, { 15072, 10, -4 }, { -1512, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "044DB35300000001" }, { 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 { -9179, 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 18408602556581818996", "12932764 1 18410288112128541196", "13296908 3 18410848867358961996", "14123260 362 9943515358211125666", "15239191 94 18410857663457213491", "15276787 5 15698005110674239617", "15375462 189 18412549829232547240", "18186145 218 13118283633638550384", "18522851 12 18410303509586167435", "192875 21 9006777523354792531", "19422 9 18410584984568198309", "19766037 51 18186806897884097441", "20281407 28 18409165506509087365", "20291156 8 18410577283686334466", "20361792 2 18335975441380359773", "20442098 301 17845649373366199615", "20645477 70 18266729363347031943", "20711983 138 17632011944727965689", "20711985 344 17604972750847137253", "21028194 46 9079113371112323596", "21713013 43 17240204339324825803", "21731516 1 18410566292870519629", "22169311 14 15913329091302060595", "22445834 79 18057885942818565101", "22485316 2 18410573989446704269", "230 275 9078844016691525808", "23402539 116 17167861929363467412", "23557571 272 15864611964490260893", "305870 269 9655306925063530060", "449060 23 18411141337472789653", "94968 8 18261393407188870451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25239, 10, -2 }, { 659, 10, -2 }, { 181, 10, -2 }, { 128, 10, -2 }, { 3, 10, -2 }, { 41, 10, -2 }, { 1, 10, -2 }, { -328, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -5, 10, -2 }, { -24, 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 { 47691, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 159, 10, 0 } } } } }, 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, 73, 63, 72, 64, 16, 30, 74, 52, 40, 15, 65, 53, 39, 10, 51, 9, 57, 54, 62, 67, 29, 66, 61, 44, 6, 5, 56, 46, 68, 47, 55, 43, 45, 69, 48, 17, 58, 59, 34, 18, 50, 26, 70, 33, 60, 49, 71, 25, 3, 22, 27, 21, 4, 37, 2, 38, 42, 28, 41, 36, 13, 14, 23, 35, 24, 31, 12, 11, 32, 20, 19, 7, 8 } } } } }, 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 { "16", "1 -0.06", "10 -0.15", "11 0.14", "12 0.14", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.06", "3 0.18", "4 0.18", "5 -0.51", "6 -0.51", "7 0.1", "8 0.1", "9 -0.15" } }, { 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 { 3, 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 5 acceptor", "1 6 acceptor", "5 3 5 7 9 11 rings", "5 4 6 8 10 12 rings" } } }, count { heavy-atom 12, 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 } } }