PC-Compounds ::= { { id { id cid 28861001 }, 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, 35, 36, 37, 38 }, element { s, o, o, o, o, n, n, 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, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 16, 16, 16, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 12, 15, 17, 17, 18, 19, 22, 8, 9, 13, 23, 15, 18, 35, 10, 24, 25, 12, 26, 27, 11, 28, 29, 12, 14, 16, 30, 31, 15, 17, 32, 33, 34, 19, 20, 21, 36, 22, 37, 38 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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, 35, 36, 37, 38 }, conformers { { x { { -5054, 10, -4 }, { 11101, 10, -4 }, { -10532, 10, -4 }, { 21823, 10, -4 }, { 43863, 10, -4 }, { -4498, 10, -3 }, { 16757, 10, -4 }, { -43938, 10, -4 }, { -3307, 10, -3 }, { -31504, 10, -4 }, { -19303, 10, -4 }, { -20229, 10, -4 }, { -58065, 10, -4 }, { -5703, 10, -4 }, { 3081, 10, -4 }, { -58743, 10, -4 }, { -1321, 10, -4 }, { 25349, 10, -4 }, { 39932, 10, -4 }, { 50859, 10, -4 }, { 62233, 10, -4 }, { 57446, 10, -4 }, { -44699, 10, -4 }, { -43478, 10, -4 }, { -53016, 10, -4 }, { -32992, 10, -4 }, { -34682, 10, -4 }, { -30343, 10, -4 }, { -33176, 10, -4 }, { -5882, 10, -3 }, { -65993, 10, -4 }, { -56205, 10, -4 }, { -52212, 10, -4 }, { -68937, 10, -4 }, { 21285, 10, -4 }, { 50704, 10, -4 }, { 7262, 10, -3 }, { 62151, 10, -4 } }, y { { -14253, 10, -4 }, { 28193, 10, -4 }, { 34657, 10, -4 }, { -22592, 10, -4 }, { 4979, 10, -4 }, { -5168, 10, -4 }, { 427, 10, -4 }, { 8487, 10, -4 }, { -14132, 10, -4 }, { 15798, 10, -4 }, { 7147, 10, -4 }, { -6606, 10, -4 }, { -11927, 10, -4 }, { 11423, 10, -4 }, { 803, 10, -4 }, { -25001, 10, -4 }, { 26059, 10, -4 }, { -10852, 10, -4 }, { -8017, 10, -4 }, { -16373, 10, -4 }, { -7972, 10, -4 }, { 4919, 10, -4 }, { -3486, 10, -4 }, { 6776, 10, -4 }, { 14094, 10, -4 }, { -22296, 10, -4 }, { -18016, 10, -4 }, { 24712, 10, -4 }, { 19037, 10, -4 }, { -13426, 10, -4 }, { -5154, 10, -4 }, { -23732, 10, -4 }, { -32643, 10, -4 }, { -28982, 10, -4 }, { 9527, 10, -4 }, { -27171, 10, -4 }, { -10939, 10, -4 }, { 14629, 10, -4 } }, z { { 1359, 10, -4 }, { -1183, 10, -4 }, { -1383, 10, -4 }, { 927, 10, -4 }, { -53, 10, -3 }, { -1597, 10, -4 }, { 344, 10, -4 }, { 5047, 10, -4 }, { 1786, 10, -4 }, { -176, 10, -4 }, { 338, 10, -4 }, { 1044, 10, -4 }, { 1355, 10, -4 }, { -36, 10, -4 }, { 464, 10, -4 }, { -6229, 10, -4 }, { -949, 10, -4 }, { 572, 10, -4 }, { 76, 10, -4 }, { 126, 10, -4 }, { -487, 10, -4 }, { -869, 10, -4 }, { -11753, 10, -4 }, { 15865, 10, -4 }, { 2592, 10, -4 }, { -5498, 10, -4 }, { 11904, 10, -4 }, { 6053, 10, -4 }, { -10519, 10, -4 }, { 12175, 10, -4 }, { -1981, 10, -4 }, { -16804, 10, -4 }, { -1908, 10, -4 }, { -5732, 10, -4 }, { -96, 10, -4 }, { 554, 10, -4 }, { -632, 10, -4 }, { -1366, 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 "01B8624900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 413076, 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 { 55939, 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 { "10411042 1 18410855508095482063", "10595046 47 18335703815375425930", "10670039 82 18262535693466618812", "10906281 52 18265355986944720922", "1100329 8 18265897045513625199", "11045515 52 18113617850410197572", "11265709 11 18411138052202596817", "11963148 33 18412256246828698710", "12107183 9 17325482208299290938", "12166972 35 17749393663532372996", "12236239 1 17894914001524830674", "12516196 113 18412262856497257067", "12553582 1 18339062861325409271", "12788726 201 18261106314342072800", "13288520 33 18412263943867768423", "13533116 47 18128536153024725145", "13740256 8 18410012165265201491", "13862211 1 18409446994486815986", "14347332 77 18265331699575205134", "14787075 74 18187367627270984914", "15196674 1 18410293575780297570", "15927050 60 17621320573386415956", "16087824 20 18265894663157508925", "167882 2 18046069521182751133", "17492 89 18193835938862674098", "18222031 100 18339069475806829115", "200 152 18272931613507190274", "20028762 73 18130504253633539415", "21029758 11 18409166627785442249", "21049683 271 18189060961209488149", "21236236 1 18412263905033597793", "21267235 1 18410863169636967963", "221490 88 18191029104714454251", "2297311 6 18341622473392840966", "23352939 185 18343869930641480768", "23402539 116 18411696560774842303", "23522609 53 18125190261816491984", "23557571 272 18342745070343206358", "23559900 14 18266169712208088177", "23622692 118 18271521009688971207", "25147074 1 18340504351772537153", "283562 15 18335702685023489480", "3004659 81 18113054948323102748", "335352 9 18410290308022400645", "34797466 226 17060347370194310004", "34934 24 18336543794629323683", "350125 39 18411703201533006937", "4214541 1 18265896861357084440", "4463277 17 18410575080737396315", "5104073 3 18269832022157749786", "5283173 99 18041551425998396493", "5486654 2 18335989744164949646", "59755656 215 18337116670738190542", "9709674 26 18053103926336986326" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42316, 10, -2 }, { 1388, 10, -2 }, { 293, 10, -2 }, { 63, 10, -2 }, { 621, 10, -2 }, { 194, 10, -2 }, { 0, 10, 0 }, { -836, 10, -2 }, { -6, 10, -1 }, { -168, 10, -2 }, { -25, 10, -2 }, { -19, 10, -2 }, { -6, 10, -2 }, { -47, 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 { 894136, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2385, 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 { 1, 7, 17, 20, 10, 19, 9, 13, 8, 2, 18, 11, 14, 16, 6, 5, 22, 4, 3, 21, 12, 15 } } } } }, 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 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.5", "14 -0.23", "15 0.1", "17 1.03", "18 0.71", "19 0.05", "2 -0.9", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.45", "3 -0.9", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.28", "6 -0.96", "7 -0.49", "8 0.5", "9 0.68" } }, { 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 { 58, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "3 2 3 17 anion", "5 1 11 12 14 15 rings", "5 5 19 20 21 22 rings", "6 6 8 9 10 11 12 rings" } } }, count { heavy-atom 22, 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 4 } } }