PC-Compounds ::= { { id { id cid 59868 }, 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 }, element { s, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 11, 12, 12, 12, 14, 14, 14 }, aid2 { 9, 13, 5, 11, 22, 10, 13, 13, 30, 31, 6, 7, 15, 8, 16, 17, 9, 18, 19, 10, 20, 21, 10, 12, 23, 24, 14, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 6, below 15, parity counterclockwise, 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 }, conformers { { x { { 21421, 10, -4 }, { -24523, 10, -4 }, { 31625, 10, -4 }, { 47227, 10, -4 }, { -10631, 10, -4 }, { -3069, 10, -4 }, { -3942, 10, -4 }, { 11457, 10, -4 }, { 10851, 10, -4 }, { 17959, 10, -4 }, { -31934, 10, -4 }, { -46507, 10, -4 }, { 34599, 10, -4 }, { -54534, 10, -4 }, { -10397, 10, -4 }, { -818, 10, -3 }, { -3015, 10, -4 }, { -6116, 10, -4 }, { -7543, 10, -4 }, { 11516, 10, -4 }, { 17143, 10, -4 }, { -28906, 10, -4 }, { -27977, 10, -4 }, { -31514, 10, -4 }, { -51091, 10, -4 }, { -47084, 10, -4 }, { -50469, 10, -4 }, { -54449, 10, -4 }, { -64945, 10, -4 }, { 49091, 10, -4 }, { 55287, 10, -4 } }, y { { -17913, 10, -4 }, { 7929, 10, -4 }, { 5535, 10, -4 }, { -12221, 10, -4 }, { 7483, 10, -4 }, { 20076, 10, -4 }, { -5487, 10, -4 }, { 20335, 10, -4 }, { -4607, 10, -4 }, { 7021, 10, -4 }, { -3549, 10, -4 }, { -2805, 10, -4 }, { -7201, 10, -4 }, { -14597, 10, -4 }, { 7542, 10, -4 }, { 29184, 10, -4 }, { 2032, 10, -3 }, { -7044, 10, -4 }, { -14221, 10, -4 }, { 23108, 10, -4 }, { 27968, 10, -4 }, { 16546, 10, -4 }, { -12968, 10, -4 }, { -3939, 10, -4 }, { 649, 10, -3 }, { -268, 10, -3 }, { -24075, 10, -4 }, { -14825, 10, -4 }, { -13869, 10, -4 }, { -22123, 10, -4 }, { -6265, 10, -4 } }, z { { -2266, 10, -4 }, { -2533, 10, -4 }, { 1946, 10, -4 }, { 944, 10, -4 }, { 1986, 10, -4 }, { -2833, 10, -4 }, { -313, 10, -3 }, { 2294, 10, -4 }, { -1379, 10, -4 }, { 833, 10, -4 }, { 2459, 10, -4 }, { -2025, 10, -4 }, { 455, 10, -4 }, { 325, 10, -3 }, { 1298, 10, -3 }, { 521, 10, -4 }, { -13818, 10, -4 }, { -13778, 10, -4 }, { 2427, 10, -4 }, { 12904, 10, -4 }, { -3129, 10, -4 }, { 708, 10, -4 }, { -146, 10, -3 }, { 13413, 10, -4 }, { 1565, 10, -4 }, { -12978, 10, -4 }, { -42, 10, -3 }, { 14194, 10, -4 }, { -47, 10, -4 }, { -251, 10, -4 }, { 2532, 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 "0000E9DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 82372, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35588, 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 { "100836 57 10231752309963172171", "11471102 20 18410853291233136845", "11543360 7 15864364561462462287", "11806522 49 18409449193573017711", "12032990 46 18411138013173370804", "12251169 10 18131632296448571391", "13690532 89 18410855464665858651", "13862211 1 18410569574384166114", "14115302 16 17603877722790424671", "14251717 144 18411419535674432927", "14252887 29 17917437496966777102", "15196674 1 18410855447312111009", "15375462 189 18131344215706677295", "15477762 27 18410576197096583861", "16945 1 18341884148586271036", "200 152 18272650147521126435", "20201158 50 18334860506466910563", "20261772 1 18059572520472682071", "20281475 54 18337678511724314216", "20374829 77 18259981557397683643", "20645477 70 18262516008966862113", "20871998 22 18200883854986477470", "21267235 1 18412551993906873710", "21501925 9 18412542111107737969", "221490 88 18190748728932905723", "23402539 116 18335978671074265031", "26918003 58 18342175562238572059", "2748010 2 18053938451330317932", "2871803 45 18260825969047469659", "3286 77 18412544327385014465", "33824 294 18410008870603350970", "42 15 18413673513273751675", "465052 167 18341337759557628159", "5104073 3 18342171124899195512", "7364860 26 18268992153671427560", "76465 3 18115017498947856354", "83771 10 18411136926794649141", "8809292 202 18187650244925553627", "94968 8 18408887338709747314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27702, 10, -2 }, { 915, 10, -2 }, { 196, 10, -2 }, { 65, 10, -2 }, { 902, 10, -2 }, { 49, 10, -2 }, { 1, 10, -2 }, { -557, 10, -2 }, { -74, 10, -2 }, { -64, 10, -2 }, { 2, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 554017, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 166, 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, 4, 6, 3, 2, 8, 5, 7, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.08", "10 0.05", "11 0.27", "13 0.46", "2 -0.9", "22 0.36", "3 -0.57", "30 0.4", "31 0.4", "4 -0.88", "5 0.27", "7 0.18", "8 0.18", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 38, 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 14 hydrophobe", "1 2 cation", "1 2 donor", "1 4 donor", "3 3 4 13 cation", "5 1 3 9 10 13 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }