PC-Compounds ::= { { id { id cid 5281567 }, 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, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 19, 19, 20, 20, 20 }, aid2 { 6, 17, 12, 19, 14, 19, 9, 20, 17, 7, 8, 21, 9, 22, 23, 11, 24, 15, 11, 13, 16, 25, 13, 14, 26, 18, 17, 27, 18, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 21, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 24, right 11, rtop 25, rbottom 10, parity opposite, type planar } }, 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 { { -24885, 10, -4 }, { 4351, 10, -3 }, { 58429, 10, -4 }, { -50929, 10, -4 }, { -42738, 10, -4 }, { -20022, 10, -4 }, { -27896, 10, -4 }, { -548, 10, -3 }, { -42484, 10, -4 }, { 18599, 10, -4 }, { 4165, 10, -4 }, { 36945, 10, -4 }, { 23351, 10, -4 }, { 45464, 10, -4 }, { -47244, 10, -4 }, { 27132, 10, -4 }, { -38235, 10, -4 }, { 40858, 10, -4 }, { 57116, 10, -4 }, { -55658, 10, -4 }, { -21422, 10, -4 }, { -25803, 10, -4 }, { -25134, 10, -4 }, { -3114, 10, -4 }, { 1374, 10, -4 }, { 17084, 10, -4 }, { -57837, 10, -4 }, { 23279, 10, -4 }, { 47604, 10, -4 }, { 6097, 10, -3 }, { 63168, 10, -4 }, { -47401, 10, -4 }, { -62211, 10, -4 }, { -61517, 10, -4 } }, y { { 13918, 10, -4 }, { 7891, 10, -4 }, { -2839, 10, -4 }, { -18167, 10, -4 }, { 27864, 10, -4 }, { 613, 10, -4 }, { -9748, 10, -4 }, { 308, 10, -4 }, { -7321, 10, -4 }, { -2239, 10, -4 }, { -1769, 10, -4 }, { 2848, 10, -4 }, { 3536, 10, -4 }, { -3278, 10, -4 }, { 4801, 10, -4 }, { -8493, 10, -4 }, { 16467, 10, -4 }, { -9052, 10, -4 }, { 4246, 10, -4 }, { -19583, 10, -4 }, { -1086, 10, -4 }, { -8997, 10, -4 }, { -19848, 10, -4 }, { 1783, 10, -4 }, { -3414, 10, -4 }, { 8647, 10, -4 }, { 6545, 10, -4 }, { -12991, 10, -4 }, { -13869, 10, -4 }, { -2105, 10, -4 }, { 13371, 10, -4 }, { -21259, 10, -4 }, { -28338, 10, -4 }, { -1086, 10, -3 } }, z { { -1864, 10, -4 }, { 17255, 10, -4 }, { 1664, 10, -4 }, { 2205, 10, -4 }, { -2767, 10, -4 }, { -4644, 10, -4 }, { 3292, 10, -4 }, { -1282, 10, -4 }, { 1134, 10, -4 }, { -7502, 10, -4 }, { -10378, 10, -4 }, { 6454, 10, -4 }, { 4195, 10, -4 }, { -245, 10, -3 }, { -1874, 10, -4 }, { -16633, 10, -4 }, { -2322, 10, -4 }, { -14104, 10, -4 }, { 14155, 10, -4 }, { 15466, 10, -4 }, { -15412, 10, -4 }, { 14037, 10, -4 }, { 39, 10, -4 }, { 9217, 10, -4 }, { -20763, 10, -4 }, { 11405, 10, -4 }, { -3389, 10, -4 }, { -25752, 10, -4 }, { -21091, 10, -4 }, { 22214, 10, -4 }, { 13666, 10, -4 }, { 22471, 10, -4 }, { 15831, 10, -4 }, { 18569, 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 "0050971F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553502, 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 { 3568, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18200864176168935944", "10912923 1 17312830376489325372", "11315181 36 17822012025258433117", "11545043 162 18412266112087638250", "12107183 9 17538269644917556368", "12236239 1 17095242531590250926", "12403259 415 17988650678790384166", "12507560 40 18131070415715043252", "12596602 18 17967247620194517352", "12616971 3 15051738560004639214", "12730499 353 17775290474029298142", "13167372 99 15482405174351000042", "13583140 156 18131346384702033495", "13668630 136 16298384677689016658", "13675066 3 18202002126936378908", "13760787 5 15698000712833366164", "13955234 65 16988847142905988030", "14211702 104 17530690909010489291", "14341114 176 17989491835693482746", "15081414 286 17132116862174003904", "15183329 4 10953722405411366527", "15188451 53 18041273361515725811", "17349148 13 17240489121542184499", "17844677 252 18410298024934269896", "17857418 61 16515681160612111882", "18222031 100 17095241436589855598", "18785283 64 17985543592180478704", "18927931 339 18409451410362010543", "19433438 28 18343302569545317993", "19489759 90 18333729109371038061", "200 152 15430032158443703101", "20645477 56 17917706920117217927", "20645477 70 16988564542219980406", "21033648 144 15840969161953298464", "21033648 29 17846202346042267705", "21065199 12 18271808990612837383", "21065201 7 18335707087465291959", "21728266 224 17967808366977252867", "22122407 14 15410346558464615387", "22646028 1 16877943849363837767", "2303208 19 18131082514775404086", "23402539 116 16950559978513876903", "23557571 272 18412831278281289429", "23559900 14 18195256524526956198", "268830 7 16486982760671785019", "29717793 49 15864065464625605662", "3545911 37 17561363998122811606", "5104073 3 18271530775574593291", "559249 180 17095516301933871779", "573450 72 17821446846327741933", "602551 16 18261114101403019162", "90127 26 17846501379003396805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38224, 10, -2 }, { 1524, 10, -2 }, { 168, 10, -2 }, { 135, 10, -2 }, { 78, 10, -2 }, { 58, 10, -2 }, { 16, 10, -2 }, { -176, 10, -2 }, { 489, 10, -2 }, { -359, 10, -2 }, { 12, 10, -2 }, { 141, 10, -2 }, { -28, 10, -2 }, { 227, 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 { 828963, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2091, 10, -1 } } } } }, 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, 17, 28, 11, 15, 2, 25, 16, 27, 26, 13, 3, 9, 5, 22, 24, 6, 21, 10, 19, 4, 14, 20, 8, 7, 12, 18, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "10 0.03", "11 -0.18", "12 0.08", "13 -0.15", "14 0.08", "15 -0.14", "16 -0.15", "17 0.71", "18 -0.15", "19 0.56", "2 -0.36", "20 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "4 -0.36", "5 -0.57", "6 0.42", "7 0.14", "8 -0.29", "9 -0.06" } }, { 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 { 42, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 3 12 14 19 rings", "6 1 6 7 9 15 17 rings", "6 10 12 13 14 16 18 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }