PC-Compounds ::= { { id { id cid 40813 }, 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 { o, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20 }, aid2 { 11, 7, 7, 8, 11, 23, 10, 11, 24, 18, 20, 14, 9, 21, 22, 15, 18, 12, 13, 16, 25, 17, 26, 16, 17, 19, 27, 28, 29, 30, 20, 31, 32 }, order { double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, 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 { { -7547, 10, -4 }, { 6388, 10, -3 }, { 58745, 10, -4 }, { -19402, 10, -4 }, { 2958, 10, -4 }, { -57063, 10, -4 }, { 55601, 10, -4 }, { -32045, 10, -4 }, { -40447, 10, -4 }, { 16065, 10, -4 }, { -7866, 10, -4 }, { 25442, 10, -4 }, { 19788, 10, -4 }, { 42269, 10, -4 }, { -39405, 10, -4 }, { 38545, 10, -4 }, { 3289, 10, -3 }, { -49247, 10, -4 }, { -47285, 10, -4 }, { -55875, 10, -4 }, { -37262, 10, -4 }, { -30259, 10, -4 }, { -18966, 10, -4 }, { 977, 10, -4 }, { 22675, 10, -4 }, { 13107, 10, -4 }, { -32605, 10, -4 }, { 45581, 10, -4 }, { 35445, 10, -4 }, { -50398, 10, -4 }, { -46724, 10, -4 }, { -62235, 10, -4 } }, y { { -2174, 10, -4 }, { -1182, 10, -4 }, { -16792, 10, -4 }, { 14923, 10, -4 }, { 12232, 10, -4 }, { -892, 10, -4 }, { -6905, 10, -4 }, { 12217, 10, -4 }, { 258, 10, -3 }, { 7474, 10, -4 }, { 7372, 10, -4 }, { 13685, 10, -4 }, { -3498, 10, -4 }, { -205, 10, -3 }, { -11022, 10, -4 }, { 8925, 10, -4 }, { -8261, 10, -4 }, { 7214, 10, -4 }, { -19681, 10, -4 }, { -14164, 10, -4 }, { 21783, 10, -4 }, { 8294, 10, -4 }, { 22533, 10, -4 }, { 20256, 10, -4 }, { 22243, 10, -4 }, { -8828, 10, -4 }, { -15063, 10, -4 }, { 14011, 10, -4 }, { -16832, 10, -4 }, { 17805, 10, -4 }, { -3041, 10, -3 }, { -20488, 10, -4 } }, z { { -15032, 10, -4 }, { 974, 10, -3 }, { -4815, 10, -4 }, { -4958, 10, -4 }, { 305, 10, -4 }, { 1354, 10, -3 }, { 2246, 10, -4 }, { -11407, 10, -4 }, { -3456, 10, -4 }, { 779, 10, -4 }, { -7304, 10, -4 }, { 9026, 10, -4 }, { -6987, 10, -4 }, { 1743, 10, -4 }, { -5617, 10, -4 }, { 9508, 10, -4 }, { -6506, 10, -4 }, { 6058, 10, -4 }, { 1885, 10, -4 }, { 11253, 10, -4 }, { -1258, 10, -3 }, { -21488, 10, -4 }, { 175, 10, -3 }, { 6232, 10, -4 }, { 15131, 10, -4 }, { -13604, 10, -4 }, { -13053, 10, -4 }, { 16049, 10, -4 }, { -12686, 10, -4 }, { 8121, 10, -4 }, { 441, 10, -4 }, { 17359, 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 "00009F6D00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 557705, 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 { 45801, 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 13398622840391071056", "11128504 68 16371014022046704124", "11370993 144 17988089894201995845", "11545043 162 18334287652356126613", "11552529 35 17416678258139090559", "117890 112 11743839162102455162", "11796584 16 17897714363257036298", "12236239 1 15936410022544742292", "12507557 5 13830128412801676899", "12596602 18 17917993914422660683", "12616971 3 16917344861609791288", "12670543 26 7925638821163137488", "12670546 177 12468352475359465617", "13288520 33 17749109998322878773", "13668630 136 15574717988722633803", "14123255 352 11167942459179691271", "1420 363 18333452036482565752", "14251751 18 18334859419840139166", "14251757 5 14852186090467547177", "14251764 18 17561361811936920111", "14341114 176 18343022198507441552", "14455015 7 18412262822385367052", "14528608 73 12035449449740433906", "15183329 4 9151184151000277420", "15188451 53 18270678796683295103", "15238133 3 14620796028743997056", "15348495 7 18059572541878505131", "15537594 2 17530680987951838211", "15716309 27 18259985976417877778", "15880784 105 18339645645943725489", "17349148 13 16660364774903987585", "17780758 139 18343867719276466657", "17844677 252 18334296465660952549", "1813 80 17603588556059823173", "18222031 100 16805316721235220172", "18769570 83 13254797932102002906", "18927931 339 18113336406172821799", "193927 3 17676493886590001441", "200 152 14562526262909924741", "20281389 69 12175621771865596750", "20621476 21 18260276251867558907", "21054139 6 16515682251897698546", "21150785 3 16877672262293457662", "21403212 168 18339652145036482881", "21623969 137 18131071524085994670", "22289505 5 7925916980667890070", "2303208 19 18411700955038037190", "23035841 295 17530966878207598313", "23402539 116 15792008935433320076", "23522609 53 18045533917223163868", "23559900 14 18261663840052972717", "26918003 58 18202563969220988137", "270888 7 12247143878883961883", "2767999 5 12247681560637016435", "2838139 119 10087641485484535243", "2916195 48 10591753290437833358", "300161 21 12391514169803024540", "351380 3 17313104168143985795", "465052 167 18341612586752873230", "5104073 3 17202463646057224026", "5924683 9 17632009884125131647", "602551 16 18040995180404248603", "6328613 192 12750944573106445034", "7226269 152 14333411155179725179", "7495541 125 18335417985117546740", "8863177 126 18411136965592143522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37406, 10, -2 }, { 161, 10, -1 }, { 163, 10, -2 }, { 117, 10, -2 }, { 412, 10, -2 }, { 29, 10, -2 }, { -3, 10, -2 }, { 673, 10, -2 }, { -516, 10, -2 }, { -79, 10, -2 }, { 0, 10, 0 }, { -57, 10, -2 }, { -6, 10, -2 }, { 121, 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 { 796708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2068, 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 { 3, 30, 5, 28, 7, 12, 25, 14, 10, 29, 6, 20, 26, 22, 27, 8, 24, 18, 11, 9, 13, 19, 21, 23, 16, 1, 17, 15, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.12", "11 0.69", "12 -0.15", "13 -0.15", "14 0.13", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.52", "20 0.16", "23 0.37", "24 0.37", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "31 0.15", "32 0.15", "4 -0.73", "5 -0.55", "6 -0.62", "7 0.91", "8 0.44", "9 -0.14" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 10 12 13 14 16 17 rings", "6 6 9 15 18 19 20 rings" } } }, count { heavy-atom 20, 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 3 } } }