PC-Compounds ::= { { id { id cid 83833 }, 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 { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 2, 9, 11, 14, 17, 33, 17, 8, 14, 25, 10, 14, 26, 9, 10, 18, 12, 19, 11, 20, 21, 22, 13, 23, 24, 15, 27, 28, 16, 29, 30, 17, 31, 32 }, order { double, single, single, double, single, single, double, 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 1, above 2, top 9, bottom 11, below -1, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 10, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 12, bottom 8, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 8, below 20, 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, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 23549, 10, -4 }, { 25313, 10, -4 }, { 29036, 10, -4 }, { -61649, 10, -4 }, { -53581, 10, -4 }, { 14789, 10, -4 }, { 36989, 10, -4 }, { 16106, 10, -4 }, { 10369, 10, -4 }, { 31324, 10, -4 }, { 35852, 10, -4 }, { -271, 10, -3 }, { -14148, 10, -4 }, { 27165, 10, -4 }, { -27693, 10, -4 }, { -38867, 10, -4 }, { -51841, 10, -4 }, { 11206, 10, -4 }, { 9046, 10, -4 }, { 3445, 10, -3 }, { 3566, 10, -3 }, { 45803, 10, -4 }, { -5729, 10, -4 }, { -1416, 10, -4 }, { 5927, 10, -4 }, { 46914, 10, -4 }, { -11451, 10, -4 }, { -15371, 10, -4 }, { -30504, 10, -4 }, { -26628, 10, -4 }, { -40591, 10, -4 }, { -3601, 10, -3 }, { -70109, 10, -4 } }, y { { -19879, 10, -4 }, { -1144, 10, -3 }, { 2746, 10, -3 }, { 7703, 10, -4 }, { -157, 10, -4 }, { 12082, 10, -4 }, { 10122, 10, -4 }, { 811, 10, -4 }, { -12311, 10, -4 }, { -75, 10, -3 }, { -14337, 10, -4 }, { -11158, 10, -4 }, { -5245, 10, -4 }, { 17709, 10, -4 }, { -4355, 10, -4 }, { 1067, 10, -4 }, { 2677, 10, -4 }, { 3635, 10, -4 }, { -19268, 10, -4 }, { 678, 10, -4 }, { -21755, 10, -4 }, { -14244, 10, -4 }, { -21133, 10, -4 }, { -5167, 10, -4 }, { 15965, 10, -4 }, { 12198, 10, -4 }, { 4811, 10, -4 }, { -11332, 10, -4 }, { -14303, 10, -4 }, { 2025, 10, -4 }, { -5782, 10, -4 }, { 10884, 10, -4 }, { 8748, 10, -4 } }, z { { 5984, 10, -4 }, { 18263, 10, -4 }, { 9737, 10, -4 }, { -7134, 10, -4 }, { 12585, 10, -4 }, { -724, 10, -4 }, { -3865, 10, -4 }, { -9735, 10, -4 }, { -4304, 10, -4 }, { -11577, 10, -4 }, { -6348, 10, -4 }, { 3326, 10, -4 }, { -4961, 10, -4 }, { 2591, 10, -4 }, { 2127, 10, -4 }, { -6779, 10, -4 }, { 815, 10, -4 }, { -19119, 10, -4 }, { -12692, 10, -4 }, { -21972, 10, -4 }, { -144, 10, -2 }, { -1815, 10, -4 }, { 6787, 10, -4 }, { 12429, 10, -4 }, { 2345, 10, -4 }, { -3387, 10, -4 }, { -8378, 10, -4 }, { -14014, 10, -4 }, { 5809, 10, -4 }, { 10993, 10, -4 }, { -15151, 10, -4 }, { -10716, 10, -4 }, { -2279, 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 "0001477900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 264832, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 51359, 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 { "11089746 13 18412541016054569031", "11471102 20 18412548703914166542", "12616999 72 16226056573799516518", "13533116 47 17895472515162313547", "13955234 65 18412266099298448682", "14178342 30 17678454392573146674", "14252887 29 14706929527253443478", "14863182 85 8070028874445833848", "15061688 2 17843113964578710752", "16945 1 17986692535382721414", "17834072 33 18272929449677168639", "18186145 218 18334572451827266279", "20645477 70 18342744000601360071", "21033648 29 17821719525675816933", "212847 35 18261114058199762062", "21452121 103 18343576369800787648", "21503847 285 18343867709921543221", "22289505 5 18336544915462950501", "22892500 29 18411983580886563708", "23402655 69 18060143179675667156", "23559900 14 17918279744327618622", "3060560 45 18130794442829251238", "4047638 21 18342181076348949622", "474 4 18266741461874798189", "495365 180 18335133206809773707", "5104073 3 18333453140948707035", "522135 26 18335984190107493799", "5374978 207 18187361000589958745", "5895379 119 17130723668549801736", "633830 44 18273494581141686503", "9999458 23 17240491333824992814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32026, 10, -2 }, { 1102, 10, -2 }, { 198, 10, -2 }, { 116, 10, -2 }, { 2196, 10, -2 }, { 81, 10, -2 }, { -24, 10, -2 }, { 242, 10, -2 }, { 9, 10, -2 }, { -298, 10, -2 }, { -62, 10, -2 }, { -4, 10, -1 }, { -1, 10, -1 }, { 36, 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 { 639023, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 19, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 45, 33, 8, 46, 7, 31, 20, 50, 5, 42, 17, 48, 13, 38, 36, 14, 49, 18, 24, 11, 35, 9, 25, 21, 28, 44, 32, 34, 40, 4, 29, 3, 47, 41, 16, 12, 22, 23, 10, 30, 6, 39, 2, 37, 19, 27, 15, 43, 26 } } } } }, 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 0.11", "10 0.3", "11 0.19", "14 0.69", "16 0.06", "17 0.66", "2 -0.5", "25 0.37", "26 0.37", "3 -0.57", "33 0.5", "4 -0.65", "5 -0.57", "6 -0.73", "7 -0.73", "8 0.3", "9 0.19" } }, { 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 { 58, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 4 5 17 anion", "4 12 13 15 16 hydrophobe", "5 1 8 9 10 11 rings", "5 6 7 8 10 14 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }