PC-Compounds ::= { { id { id cid 68839747 }, 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 }, element { br, o, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16 }, aid2 { 17, 7, 12, 5, 6, 8, 6, 7, 9, 11, 18, 19, 20, 21, 22, 10, 23, 10, 24, 25, 26, 27, 28, 13, 14, 15, 29, 16, 30, 17, 31, 17, 32 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 65772, 10, -4 }, { 559, 10, -3 }, { -37244, 10, -4 }, { -15896, 10, -4 }, { -45481, 10, -4 }, { -23602, 10, -4 }, { -1308, 10, -4 }, { -43182, 10, -4 }, { -21835, 10, -4 }, { -35477, 10, -4 }, { -4593, 10, -3 }, { 19221, 10, -4 }, { 25658, 10, -4 }, { 26662, 10, -4 }, { 39535, 10, -4 }, { 40539, 10, -4 }, { 46976, 10, -4 }, { -55702, 10, -4 }, { -41538, 10, -4 }, { -18953, 10, -4 }, { 54, 10, -4 }, { 2293, 10, -4 }, { -53796, 10, -4 }, { -15965, 10, -4 }, { -40098, 10, -4 }, { -35894, 10, -4 }, { -52052, 10, -4 }, { -50248, 10, -4 }, { 20536, 10, -4 }, { 21699, 10, -4 }, { 44406, 10, -4 }, { 46189, 10, -4 } }, y { { -2888, 10, -4 }, { -604, 10, -4 }, { -3199, 10, -4 }, { 8032, 10, -4 }, { -1476, 10, -3 }, { -2782, 10, -4 }, { 8477, 10, -4 }, { 7198, 10, -4 }, { 18429, 10, -4 }, { 1801, 10, -3 }, { -26009, 10, -4 }, { -1127, 10, -4 }, { 7014, 10, -4 }, { -9794, 10, -4 }, { 6493, 10, -4 }, { -10316, 10, -4 }, { -2173, 10, -4 }, { -11436, 10, -4 }, { -18659, 10, -4 }, { -10895, 10, -4 }, { 5756, 10, -4 }, { 18731, 10, -4 }, { 6983, 10, -4 }, { 2691, 10, -3 }, { 261, 10, -2 }, { -29864, 10, -4 }, { -3429, 10, -3 }, { -22547, 10, -4 }, { 1394, 10, -3 }, { -16158, 10, -4 }, { 12891, 10, -4 }, { -17125, 10, -4 } }, z { { -2324, 10, -4 }, { 3386, 10, -4 }, { -343, 10, -3 }, { -2036, 10, -4 }, { -8, 10, -1 }, { -6311, 10, -4 }, { -511, 10, -3 }, { 3727, 10, -4 }, { 5121, 10, -4 }, { 8004, 10, -4 }, { 2311, 10, -4 }, { 2089, 10, -4 }, { -7231, 10, -4 }, { 10096, 10, -4 }, { -8541, 10, -4 }, { 8784, 10, -4 }, { -534, 10, -4 }, { -10203, 10, -4 }, { -17468, 10, -4 }, { -11867, 10, -4 }, { -15664, 10, -4 }, { -3545, 10, -4 }, { 6053, 10, -4 }, { 8544, 10, -4 }, { 13587, 10, -4 }, { 4404, 10, -4 }, { -1398, 10, -4 }, { 11762, 10, -4 }, { -13818, 10, -4 }, { 17372, 10, -4 }, { -15857, 10, -4 }, { 15099, 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 "041A694300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 473036, 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 { 25372, 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 { "10366900 7 17703778185865380121", "10595046 47 18409732872279609316", "10616163 171 18411982459895448007", "10912923 1 18334012774775918616", "11045515 52 17749384880198340861", "11046707 91 18411415133580673039", "11287383 113 17846778520975245104", "11315181 36 18410012151984712732", "11545043 162 17632576037395758858", "11552529 35 13613655510931246597", "12091667 2 17240484684983347204", "12107183 9 17617094703160056656", "12236239 1 18408323276940012716", "12596602 18 18341612633654719680", "12616971 3 17968107412111484973", "13167823 11 18410009931613182278", "13288520 33 18413107277738927335", "13631057 29 18336263552229586595", "13675066 3 16845287237475151516", "13862211 1 17821722811594667386", "13911882 115 17989215841127334038", "14251732 16 18341891948447431600", "14251740 79 17459191940321040539", "14576447 43 18186796998353959514", "17834072 33 18334296474519282196", "17844677 252 17346880065621593040", "18915474 69 18261109694497294687", "18927931 339 18131914875427030391", "19050596 39 18410573959450440137", "19422 9 18408322172579503573", "200 152 17676486133583454805", "20281475 54 18335695014233088506", "20645477 70 15864344697660601722", "21033648 29 15553872296163300034", "21054139 6 18187643635234817402", "21065198 48 18337668616330446624", "21267235 1 18409454716859074207", "21426921 1 18412825755481153229", "220451 1 18334581200849474514", "22646028 1 18333447634009290036", "2297311 6 17846786199627865892", "23402539 116 18408039598154605300", "23402655 69 17894907374211010108", "23466295 7 16879931874442087307", "23536379 177 18059858321214117260", "23557571 272 17775010024737705840", "23559900 14 18340757243493888865", "300161 21 18334289834104398484", "312423 11 18340214088701836781", "351380 3 18338795723424357943", "4214541 1 18413107238583366957", "5104073 3 18273496796817329905", "542803 24 18201719531543058728", "573450 72 18411696548079896425", "602551 16 17774714355110158734", "67856867 119 18336265747063519276", "7062679 117 18408887351584255618", "7495541 125 17775000224223236152", "77779 3 18342739589764658280", "90127 26 16702294633591360296" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34992, 10, -2 }, { 1397, 10, -2 }, { 184, 10, -2 }, { 96, 10, -2 }, { 1059, 10, -2 }, { 53, 10, -2 }, { -3, 10, -2 }, { 43, 10, -1 }, { 47, 10, -2 }, { -322, 10, -2 }, { -29, 10, -2 }, { 17, 10, -2 }, { 2, 10, -2 }, { -122, 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 { 724599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2056, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 70, 82, 35, 32, 37, 66, 52, 71, 44, 28, 40, 85, 11, 67, 29, 56, 30, 34, 59, 3, 41, 31, 64, 33, 91, 86, 17, 89, 76, 27, 26, 38, 72, 5, 21, 75, 79, 92, 68, 49, 55, 22, 19, 15, 74, 54, 6, 65, 25, 42, 4, 69, 2, 57, 20, 43, 62, 87, 73, 45, 47, 58, 16, 53, 50, 83, 24, 10, 12, 78, 48, 7, 14, 8, 60, 93, 39, 9, 46, 81, 51, 77, 88, 13, 36, 61, 23, 90, 63, 18, 80, 84, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.11", "10 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.11", "2 -0.36", "20 0.15", "23 0.15", "24 0.15", "25 0.15", "29 0.15", "3 -0.14", "30 0.15", "31 0.15", "32 0.15", "4 -0.14", "5 0.14", "6 -0.15", "7 0.42", "8 -0.15", "9 -0.15" } }, { 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 { 4, 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 { "5", "1 1 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "6 12 13 14 15 16 17 rings", "6 3 4 6 8 9 10 rings" } } }, count { heavy-atom 17, 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 } } }