PC-Compounds ::= { { id { id cid 4032 }, 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, 31, 32, 33 }, element { n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 3, 12, 30, 3, 4, 9, 10, 5, 11, 6, 7, 13, 6, 8, 14, 15, 16, 8, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 2, bottom 5, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 6, bottom 7, below 13, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 6, bottom 8, below 14, 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, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 17076, 10, -4 }, { -6458, 10, -4 }, { 7261, 10, -4 }, { -16893, 10, -4 }, { 2381, 10, -4 }, { -10737, 10, -4 }, { -16316, 10, -4 }, { -3015, 10, -4 }, { -7458, 10, -4 }, { -9672, 10, -4 }, { 15045, 10, -4 }, { 28786, 10, -4 }, { -27054, 10, -4 }, { 9428, 10, -4 }, { -16227, 10, -4 }, { -9567, 10, -4 }, { -24588, 10, -4 }, { -16983, 10, -4 }, { 367, 10, -3 }, { -4916, 10, -4 }, { -4959, 10, -4 }, { -648, 10, -4 }, { -17618, 10, -4 }, { -197, 10, -3 }, { -10719, 10, -4 }, { -19205, 10, -4 }, { 19772, 10, -4 }, { 22702, 10, -4 }, { 8563, 10, -4 }, { 13015, 10, -4 }, { 26723, 10, -4 }, { 34758, 10, -4 }, { 35504, 10, -4 } }, y { { 1042, 10, -4 }, { 9604, 10, -4 }, { 2794, 10, -4 }, { -1376, 10, -4 }, { -10976, 10, -4 }, { -7165, 10, -4 }, { -13788, 10, -4 }, { -20319, 10, -4 }, { 13195, 10, -4 }, { 22692, 10, -4 }, { 10343, 10, -4 }, { -6046, 10, -4 }, { 2475, 10, -4 }, { -15965, 10, -4 }, { -15832, 10, -4 }, { 52, 10, -4 }, { -20596, 10, -4 }, { -11597, 10, -4 }, { -21657, 10, -4 }, { -30304, 10, -4 }, { 4886, 10, -4 }, { 21423, 10, -4 }, { 16421, 10, -4 }, { 30284, 10, -4 }, { 21268, 10, -4 }, { 26895, 10, -4 }, { 19445, 10, -4 }, { 4255, 10, -4 }, { 13448, 10, -4 }, { -4092, 10, -4 }, { -15398, 10, -4 }, { -8898, 10, -4 }, { 249, 10, -4 } }, z { { 889, 10, -3 }, { 2457, 10, -4 }, { -1867, 10, -4 }, { -171, 10, -3 }, { -7556, 10, -4 }, { -14512, 10, -4 }, { 7388, 10, -4 }, { 348, 10, -3 }, { 1743, 10, -3 }, { -5156, 10, -4 }, { -12861, 10, -4 }, { 4015, 10, -4 }, { -2923, 10, -4 }, { -14261, 10, -4 }, { -18372, 10, -4 }, { -22624, 10, -4 }, { 5021, 10, -4 }, { 18061, 10, -4 }, { 12009, 10, -4 }, { -649, 10, -4 }, { 24077, 10, -4 }, { 19906, 10, -4 }, { 19987, 10, -4 }, { -3412, 10, -4 }, { -15945, 10, -4 }, { -1722, 10, -4 }, { -8973, 10, -4 }, { -17799, 10, -4 }, { -21111, 10, -4 }, { 16674, 10, -4 }, { -1246, 10, -4 }, { 12767, 10, -4 }, { -1896, 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 "00000FC000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 617664, 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 { 20297, 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 { "10702982 57 17975677412276877952", "11129358 1 9463457676544163237", "12423570 1 16041205635223507787", "13024252 1 13623808263725882730", "137420 1 15689573261244164479", "14817 1 13014173755105928717", "15076042 46 18411706478160225282", "15557651 10 15765890083938931507", "16945 1 18052223285836075159", "21040471 1 18122915217612699236", "21922407 69 17750255723171077176", "23419403 2 15046610566685196111", "241688 4 17688595965641472651", "2748010 2 18266169728617849927", "369184 2 17274809273191297082", "5084963 1 18125737694036377885", "68250623 7 17241332507095284743" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24197, 10, -2 }, { 248, 10, -2 }, { 206, 10, -2 }, { 139, 10, -2 }, { 18, 10, -1 }, { 25, 10, -2 }, { 7, 10, -2 }, { -31, 10, -2 }, { 32, 10, -2 }, { -72, 10, -2 }, { 4, 10, -2 }, { -12, 10, -2 }, { 26, 10, -2 }, { -22, 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 { 502674, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1433, 10, -1 } } } } }, 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 "2010.07.16" }, value ivec { 4, 2, 3, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.9", "12 0.27", "3 0.27", "30 0.36" } }, { 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 { 2, 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 { "4", "1 1 cation", "1 1 donor", "3 2 9 10 hydrophobe", "7 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 12, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }