PC-Compounds ::= { { id { id cid 62258 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 4, 3, 18, 19, 4, 6, 12, 5, 7, 8, 13, 14, 15, 9, 16, 10, 17, 11, 20, 11, 21, 22 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 6, bottom 4, below 12, parity counterclockwise, 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 }, conformers { { x { { 14678, 10, -4 }, { 346, 10, -2 }, { 21328, 10, -4 }, { 10812, 10, -4 }, { -339, 10, -3 }, { 20659, 10, -4 }, { -8243, 10, -4 }, { -12159, 10, -4 }, { -21866, 10, -4 }, { -25783, 10, -4 }, { -30636, 10, -4 }, { 19705, 10, -4 }, { 2169, 10, -3 }, { 11135, 10, -4 }, { 28606, 10, -4 }, { -1745, 10, -4 }, { -8566, 10, -4 }, { 41671, 10, -4 }, { 36673, 10, -4 }, { -25655, 10, -4 }, { -32612, 10, -4 }, { -41244, 10, -4 } }, y { { -17145, 10, -4 }, { 5, 10, -3 }, { 5975, 10, -4 }, { -5315, 10, -4 }, { -2318, 10, -4 }, { 13082, 10, -4 }, { 9882, 10, -4 }, { -11641, 10, -4 }, { 12759, 10, -4 }, { -8765, 10, -4 }, { 3435, 10, -4 }, { 12937, 10, -4 }, { 6027, 10, -4 }, { 18307, 10, -4 }, { 20573, 10, -4 }, { 17319, 10, -4 }, { -21183, 10, -4 }, { 7388, 10, -4 }, { -6163, 10, -4 }, { 22244, 10, -4 }, { -16019, 10, -4 }, { 5673, 10, -4 } }, z { { 3208, 10, -4 }, { 3197, 10, -4 }, { 1426, 10, -4 }, { 2066, 10, -4 }, { 119, 10, -3 }, { -12027, 10, -4 }, { 5898, 10, -4 }, { -4353, 10, -4 }, { 5064, 10, -4 }, { -5188, 10, -4 }, { -48, 10, -3 }, { 9701, 10, -4 }, { -20355, 10, -4 }, { -13367, 10, -4 }, { -12921, 10, -4 }, { 104, 10, -2 }, { -812, 10, -3 }, { 2859, 10, -4 }, { -462, 10, -3 }, { 8757, 10, -4 }, { -9513, 10, -4 }, { -1125, 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 "0000F33200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 255225, 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 { "12716758 59 17917724482196319102", "12897270 3 18343300400650156469", "12932764 1 17917990594301871707", "14325111 11 18342175548678423896", "15775835 57 18341618096251765817", "16945 1 18342739658552563961", "21028194 46 18260267490181234316", "21040471 1 18129943369252359921", "23402539 116 17632284666561437437", "23552423 10 18337671914907950047", "2748010 2 16396627888698269431", "3248919 1 18187363246388492683", "369184 2 16225763047260351401", "5084963 1 18187075191637864036", "7364860 26 18058449807563415598", "8030462 33 18342735221756434159" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 476, 10, -2 }, { 149, 10, -2 }, { 86, 10, -2 }, { 91, 10, -2 }, { 13, 10, -2 }, { 16, 10, -2 }, { -54, 10, -2 }, { 23, 10, -2 }, { -7, 10, -2 }, { 3, 10, -2 }, { 19, 10, -2 }, { -17, 10, -2 }, { -69, 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 { 442931, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1244, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 5, 12, 10, 3, 11, 8, 6, 13, 4, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "10 -0.15", "11 -0.15", "16 0.15", "17 0.15", "18 0.36", "19 0.36", "2 -0.99", "20 0.15", "21 0.15", "22 0.15", "3 0.33", "4 0.42", "5 0.09", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 acceptor", "1 2 cation", "1 2 donor", "6 5 7 8 9 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 4 } } }