PC-Compounds ::= { { id { id cid 24749599 }, 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 }, element { o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 21 }, aid2 { 11, 18, 7, 18, 24, 10, 11, 25, 8, 18, 7, 8, 9, 12, 11, 13, 22, 16, 17, 14, 23, 14, 26, 27, 19, 20, 21, 19, 28, 20, 29, 30, 31, 32, 33, 34 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, 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, 33, 34 }, conformers { { x { { -3851, 10, -4 }, { 3302, 10, -3 }, { 38017, 10, -4 }, { -10215, 10, -4 }, { 16269, 10, -4 }, { 21235, 10, -4 }, { 34245, 10, -4 }, { 12482, 10, -4 }, { 1722, 10, -3 }, { -2424, 10, -3 }, { -1672, 10, -4 }, { 43382, 10, -4 }, { 26356, 10, -4 }, { 39388, 10, -4 }, { -51895, 10, -4 }, { -30809, 10, -4 }, { -31499, 10, -4 }, { 29206, 10, -4 }, { -44636, 10, -4 }, { -45326, 10, -4 }, { -66679, 10, -4 }, { 7149, 10, -4 }, { 5355, 10, -3 }, { 47525, 10, -4 }, { -6152, 10, -4 }, { 23315, 10, -4 }, { 46433, 10, -4 }, { -25821, 10, -4 }, { -265, 10, -2 }, { -4965, 10, -3 }, { -50868, 10, -4 }, { -69074, 10, -4 }, { -71509, 10, -4 }, { -71022, 10, -4 } }, y { { 4107, 10, -4 }, { 3291, 10, -3 }, { 10769, 10, -4 }, { 3198, 10, -4 }, { 18424, 10, -4 }, { -5456, 10, -4 }, { -2593, 10, -4 }, { 6142, 10, -4 }, { -18662, 10, -4 }, { 1386, 10, -4 }, { 4345, 10, -4 }, { -12885, 10, -4 }, { -28987, 10, -4 }, { -26114, 10, -4 }, { -2185, 10, -4 }, { 584, 10, -4 }, { 405, 10, -4 }, { 21297, 10, -4 }, { -1202, 10, -4 }, { -1381, 10, -4 }, { -4102, 10, -4 }, { -21139, 10, -4 }, { -10749, 10, -4 }, { 12811, 10, -4 }, { 3686, 10, -4 }, { -39311, 10, -4 }, { -34204, 10, -4 }, { 1256, 10, -4 }, { 101, 10, -3 }, { -1835, 10, -4 }, { -2151, 10, -4 }, { -14777, 10, -4 }, { 32, 10, -3 }, { 735, 10, -4 } }, z { { -19659, 10, -4 }, { 3676, 10, -4 }, { 4323, 10, -4 }, { 3116, 10, -4 }, { -1878, 10, -4 }, { -1456, 10, -4 }, { 2593, 10, -4 }, { -3496, 10, -4 }, { -3429, 10, -4 }, { 2705, 10, -4 }, { -7648, 10, -4 }, { 4827, 10, -4 }, { -1207, 10, -4 }, { 2923, 10, -4 }, { 189, 10, -3 }, { -9574, 10, -4 }, { 14576, 10, -4 }, { 2087, 10, -4 }, { -9981, 10, -4 }, { 14168, 10, -4 }, { 1444, 10, -4 }, { -6637, 10, -4 }, { 7999, 10, -4 }, { 7256, 10, -4 }, { 12436, 10, -4 }, { -2696, 10, -4 }, { 463, 10, -3 }, { -19147, 10, -4 }, { 2421, 10, -3 }, { -19604, 10, -4 }, { 23485, 10, -4 }, { 1131, 10, -4 }, { 10224, 10, -4 }, { -7372, 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 "0179A61F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 598975, 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 { 45787, 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 18261969487004950240", "10411042 1 18123187906004733098", "10912923 1 17846222181007972059", "114674 6 18187086100860902802", "11595378 159 16773515473642557251", "11796584 16 16589141620293024378", "12107183 9 17839190606310967025", "12236239 1 17632576062975651893", "12596602 18 17417804063087115035", "12616971 3 18060414721004828431", "12633257 1 18341892978474996903", "12788726 201 17131847464676536747", "13140716 1 18266732670730390514", "13167823 11 18273213110475754111", "13533116 47 18411421713402063867", "13544592 145 17822293466176183307", "13544653 18 18262242109948633727", "13583140 156 18198626721408816961", "13675066 3 18040154037393379661", "13911852 28 18122624946833798674", "13955234 65 18411415142033542504", "14251764 30 17770795519987050286", "14252887 29 18113620092393103377", "14341114 328 17704074006011929083", "14386348 63 17603589608158186851", "14739800 52 16916208005578805912", "14790565 3 17757841400216184044", "15142526 21 17626093505854629912", "15475509 35 16878766241903046064", "16752209 62 15285634357441204317", "17844677 252 18411422778701964405", "1813 80 17986403196057336518", "18335252 98 9655278355916925757", "18785283 64 18261671571426524700", "19377110 9 17704083914918381827", "200 152 18341890771457314555", "20028762 73 18272927198350395551", "20157964 124 18411981386543422925", "20511986 3 17845919785029381993", "20645477 70 18334289868421750491", "20715895 44 17412760410626182649", "21065198 48 18202290177977583105", "21065201 7 16732980912543701713", "21197605 99 18193563491643683571", "21267235 1 18341052905006125374", "21344244 78 18060126614023873248", "2215653 11 17749105574475149255", "22224240 67 18339634646769811688", "2255824 54 18342460361409102588", "23557571 272 17168137919186880653", "23559900 14 17530692012774099551", "23845131 108 18050279564374620490", "239999 70 17676488367235266400", "31174 14 18335978697339817620", "3286 77 18261674770765404774", "33824 294 18408319991084471786", "341906 21 15769499733742839803", "3421961 26 18409165481008081690", "345986 75 18057878052784327634", "38570 142 18056492866140201084", "465052 167 18341616992492884142", "474 4 18270398433359309120", "495365 180 18339920532229828272", "5104073 3 18338510829278984425", "8272917 22 18341615935988555124", "8988823 20 18410572886030181135", "9709674 26 18113906004545966715", "9971528 1 17967254213132762653", "9999458 23 18338801216914097364" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 1224, 10, -2 }, { 248, 10, -2 }, { 113, 10, -2 }, { 1588, 10, -2 }, { 35, 10, -2 }, { 1, 10, -1 }, { -289, 10, -2 }, { -229, 10, -2 }, { -546, 10, -2 }, { -19, 10, -2 }, { 107, 10, -2 }, { 5, 10, -2 }, { 19, 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 { 891835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 215, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 6, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.12", "11 0.63", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.84", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 0.15", "23 0.15", "24 0.37", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "4 -0.55", "5 -0.66", "6 0.09", "7 0.12", "8 0.36", "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 { 3, 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 3 donor", "1 4 donor", "1 5 acceptor", "1 5 donor", "6 10 15 16 17 19 20 rings", "6 3 5 6 7 8 18 rings", "6 6 7 9 12 13 14 rings" } } }, count { heavy-atom 21, 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 6 } } }