PC-Compounds ::= { { id { id cid 68355809 }, 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, 34, 35, 36, 37, 38, 39 }, element { o, o, o, o, o, o, o, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 14, 15, 12, 19, 13, 20, 16, 31, 17, 19, 20, 15, 17, 18, 17, 23, 18, 23, 23, 38, 39, 13, 14, 24, 15, 25, 16, 26, 27, 28, 29, 30, 21, 22, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, double, double, 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 12, above 2, top 13, bottom 14, below 24, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 12, bottom 15, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 8, bottom 13, below 27, parity clockwise, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -1717, 10, -4 }, { -28141, 10, -4 }, { -2858, 10, -4 }, { -8729, 10, -4 }, { 17079, 10, -4 }, { -4088, 10, -3 }, { -1418, 10, -3 }, { 15165, 10, -4 }, { 35824, 10, -4 }, { 34576, 10, -4 }, { 54871, 10, -4 }, { -20457, 10, -4 }, { -7974, 10, -4 }, { -15005, 10, -4 }, { 1209, 10, -4 }, { -13957, 10, -4 }, { 22416, 10, -4 }, { 22051, 10, -4 }, { -38076, 10, -4 }, { -6789, 10, -4 }, { -45261, 10, -4 }, { -672, 10, -4 }, { 41505, 10, -4 }, { -26573, 10, -4 }, { -9397, 10, -4 }, { -20874, 10, -4 }, { -1304, 10, -4 }, { -7157, 10, -4 }, { -23789, 10, -4 }, { 16152, 10, -4 }, { -8196, 10, -4 }, { -49792, 10, -4 }, { -53194, 10, -4 }, { -38283, 10, -4 }, { -405, 10, -3 }, { -3833, 10, -4 }, { 10226, 10, -4 }, { 59486, 10, -4 }, { 60485, 10, -4 } }, y { { -16441, 10, -4 }, { 272, 10, -4 }, { 1973, 10, -4 }, { -40292, 10, -4 }, { 18494, 10, -4 }, { 1302, 10, -3 }, { 20779, 10, -4 }, { -395, 10, -4 }, { 11211, 10, -4 }, { -8056, 10, -4 }, { 3622, 10, -4 }, { -4636, 10, -4 }, { 3801, 10, -4 }, { -18433, 10, -4 }, { -2408, 10, -4 }, { -27928, 10, -4 }, { 10263, 10, -4 }, { -9081, 10, -4 }, { 9076, 10, -4 }, { 11245, 10, -4 }, { 13363, 10, -4 }, { 807, 10, -3 }, { 2479, 10, -4 }, { -5277, 10, -4 }, { 14433, 10, -4 }, { -23132, 10, -4 }, { 1443, 10, -4 }, { -24092, 10, -4 }, { -29703, 10, -4 }, { -17254, 10, -4 }, { -46186, 10, -4 }, { 4676, 10, -4 }, { 20414, 10, -4 }, { 18349, 10, -4 }, { -1762, 10, -4 }, { 1555, 10, -3 }, { 834, 10, -3 }, { -3032, 10, -4 }, { 11151, 10, -4 } }, z { { 9628, 10, -4 }, { 11611, 10, -4 }, { -14027, 10, -4 }, { -293, 10, -3 }, { 20067, 10, -4 }, { -2841, 10, -4 }, { -21227, 10, -4 }, { 7016, 10, -4 }, { 9497, 10, -4 }, { -4028, 10, -4 }, { -1385, 10, -4 }, { 65, 10, -3 }, { -877, 10, -4 }, { 4383, 10, -4 }, { 9536, 10, -4 }, { -7468, 10, -4 }, { 12627, 10, -4 }, { -12, 10, -2 }, { 8396, 10, -4 }, { -23271, 10, -4 }, { 20831, 10, -4 }, { -3658, 10, -3 }, { 1592, 10, -4 }, { -8426, 10, -4 }, { 1397, 10, -4 }, { 12361, 10, -4 }, { 19497, 10, -4 }, { -1513, 10, -3 }, { -11934, 10, -4 }, { -5574, 10, -4 }, { -10646, 10, -4 }, { 25672, 10, -4 }, { 18189, 10, -4 }, { 27605, 10, -4 }, { -39949, 10, -4 }, { -43907, 10, -4 }, { -35799, 10, -4 }, { -7491, 10, -4 }, { 2442, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041306E100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 566598, 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 { 50799, 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 { "10165383 225 18409733928398400576", "10756046 70 17677913394619250159", "11578080 2 16336726937793875921", "12403814 3 17821723935995046258", "12500047 106 18343302599795004426", "12592029 89 15913337879116313557", "12633257 1 18410845573614593784", "12969540 114 18263061276603398765", "13583140 156 16987432221289440346", "14181834 199 16455143416202456198", "14955137 171 17459495340720317157", "15375462 189 14923952275037345057", "16945 1 17748820800525452027", "17349148 13 11600007673822834360", "19784866 170 17240765021667162921", "20645476 183 16343695547521574005", "20723712 36 17969523570699010993", "21033648 29 18335133168672448825", "22112679 90 17751368488888613447", "23419403 2 17615134287034485167", "23559900 14 18131637786176470042", "23598288 3 16444164461854748400", "238 59 17687425046072024463", "25 1 18131071493746735194", "2748010 2 17607224477355818782", "298252 57 15985100778305155523", "5845 1 12707115101332549205", "633830 44 17774448161832458065", "68419 9 17684955865368846975", "6992083 37 18188213225012148711", "81228 2 17972302177941892595", "9925002 15 17972328570869081615", "9999458 23 18200605674645295563" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41232, 10, -2 }, { 739, 10, -2 }, { 256, 10, -2 }, { 244, 10, -2 }, { 385, 10, -2 }, { 299, 10, -2 }, { 282, 10, -2 }, { -363, 10, -2 }, { -344, 10, -2 }, { -156, 10, -2 }, { -8, 10, -2 }, { -94, 10, -2 }, { -157, 10, -2 }, { 15, 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 { 862889, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2314, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 78, 71, 53, 31, 65, 6, 57, 56, 33, 38, 76, 50, 54, 69, 29, 59, 49, 47, 45, 75, 19, 62, 66, 26, 73, 17, 55, 24, 28, 13, 10, 21, 40, 60, 39, 20, 67, 7, 30, 16, 27, 22, 35, 32, 41, 52, 63, 15, 48, 46, 77, 74, 4, 42, 12, 18, 72, 23, 3, 61, 36, 44, 14, 9, 25, 2, 5, 34, 8, 58, 51, 68, 70, 37, 11, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.56", "10 -0.66", "11 -0.85", "12 0.28", "13 0.28", "14 0.28", "15 0.58", "16 0.28", "17 0.84", "18 0.45", "19 0.66", "2 -0.43", "20 0.66", "21 0.06", "22 0.06", "23 0.71", "3 -0.43", "30 0.06", "31 0.4", "38 0.4", "39 0.4", "4 -0.68", "5 -0.57", "6 -0.57", "7 -0.57", "8 -0.42", "9 -0.66" } }, { 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 { 7, 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 { "10", "1 1 acceptor", "1 11 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 1 12 13 14 15 rings", "6 8 9 10 17 18 23 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }