PC-Compounds ::= { { id { id cid 43731550 }, 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 }, element { o, o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 18, 36, 21, 37, 5, 8, 24, 7, 19, 6, 10, 7, 13, 9, 11, 22, 23, 12, 14, 12, 25, 15, 16, 26, 17, 27, 28, 29, 30, 18, 31, 20, 32, 19, 33, 21, 34, 21, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 35, 36, 37 }, conformers { { x { { 48886, 10, -4 }, { 62788, 10, -4 }, { 922, 10, -4 }, { -45511, 10, -4 }, { -12993, 10, -4 }, { -22417, 10, -4 }, { -36219, 10, -4 }, { 10692, 10, -4 }, { -40116, 10, -4 }, { -17169, 10, -4 }, { 24544, 10, -4 }, { -30748, 10, -4 }, { -18489, 10, -4 }, { -54631, 10, -4 }, { 30419, 10, -4 }, { 31516, 10, -4 }, { -2804, 10, -3 }, { 43266, 10, -4 }, { -41303, 10, -4 }, { 44364, 10, -4 }, { 50239, 10, -4 }, { 10095, 10, -4 }, { 9143, 10, -4 }, { 4099, 10, -4 }, { -10297, 10, -4 }, { -33918, 10, -4 }, { -8109, 10, -4 }, { -5981, 10, -3 }, { -59308, 10, -4 }, { -56143, 10, -4 }, { 24964, 10, -4 }, { 27057, 10, -4 }, { -25188, 10, -4 }, { -4921, 10, -3 }, { 49681, 10, -4 }, { 42615, 10, -4 }, { 66045, 10, -4 } }, y { { -1083, 10, -3 }, { -7655, 10, -4 }, { 3283, 10, -4 }, { -11463, 10, -4 }, { 5798, 10, -4 }, { -458, 10, -3 }, { -1759, 10, -4 }, { 13645, 10, -4 }, { 115, 10, -2 }, { 18969, 10, -4 }, { 7978, 10, -4 }, { 21819, 10, -4 }, { -17924, 10, -4 }, { 15077, 10, -4 }, { 1128, 10, -4 }, { 9564, 10, -4 }, { -27944, 10, -4 }, { -4139, 10, -4 }, { -24214, 10, -4 }, { 43, 10, -2 }, { -2552, 10, -4 }, { 18787, 10, -4 }, { 21221, 10, -4 }, { -6226, 10, -4 }, { 27325, 10, -4 }, { 32131, 10, -4 }, { -21012, 10, -4 }, { 12148, 10, -4 }, { 10058, 10, -4 }, { 25847, 10, -4 }, { -103, 10, -4 }, { 14855, 10, -4 }, { -38316, 10, -4 }, { -31613, 10, -4 }, { 5603, 10, -4 }, { -10942, 10, -4 }, { -5596, 10, -4 } }, z { { 18848, 10, -4 }, { -501, 10, -3 }, { -409, 10, -4 }, { -875, 10, -4 }, { 292, 10, -4 }, { -688, 10, -4 }, { 28, 10, -4 }, { 543, 10, -4 }, { 1717, 10, -4 }, { 1979, 10, -4 }, { -899, 10, -4 }, { 2692, 10, -4 }, { -2389, 10, -4 }, { 2549, 10, -4 }, { 9737, 10, -4 }, { -12876, 10, -4 }, { -3323, 10, -4 }, { 8395, 10, -4 }, { -2512, 10, -4 }, { -14216, 10, -4 }, { -3581, 10, -4 }, { 10224, 10, -4 }, { -7245, 10, -4 }, { -1696, 10, -4 }, { 2811, 10, -4 }, { 4015, 10, -4 }, { -3039, 10, -4 }, { -6646, 10, -4 }, { 11085, 10, -4 }, { 386, 10, -3 }, { 19063, 10, -4 }, { -21256, 10, -4 }, { -4639, 10, -4 }, { -3178, 10, -4 }, { -23603, 10, -4 }, { 26282, 10, -4 }, { -1394, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "029B4A5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 735252, 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 { 40632, 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 { "10369192 42 17483094326866902008", "10616163 171 18411421730097116975", "11315181 36 17489873734673072168", "11405975 8 18272370901195060585", "11545043 162 17917712417844311266", "11796584 16 18342742897248321966", "12107183 9 17829885434962483672", "12236239 1 18114185237618106076", "12616971 3 17530961376164568528", "12633257 1 18343311361639246297", "13167823 11 18333452066663381444", "13675066 3 17632855347772307588", "13726171 33 17911272655434579892", "13862211 1 18269835479923368695", "14386348 63 17489874838664036716", "14420673 8 18267868281274199610", "14866123 147 18340774844929510699", "15042514 8 18339083791592073131", "15196674 1 18339924912832686724", "15250474 111 18261101989679978570", "15537594 2 18040155089343830426", "16752209 62 18410850001372805083", "16988056 13 15162336961491068012", "17492 89 18194403526726082183", "17804303 29 18343021124955502105", "17844677 252 18271531982618743232", "17857418 61 18333443253406398762", "18681886 176 18412266168961534196", "19489759 90 17846779577136474665", "20281475 54 18260541234475301000", "20511986 3 18114732807219936772", "21033648 29 16630234832166985152", "21065201 7 18201441337826312780", "21267235 1 18337397140554896947", "21315763 178 18040428885288215898", "22646028 1 18260264161782059500", "23175994 123 16917351441689509049", "23402539 116 18343860013952371165", "23557571 272 18059866055521939148", "23559900 14 18272929453381649392", "3004659 81 18334296470398316836", "312423 11 18189626101400746020", "335352 9 18412263939683850573", "338550 245 18335424534832091766", "351380 3 18040715857707183146", "4214541 1 18411983567690672005", "44062 13 18342459265807703543", "5104073 3 18343022241552041313", "5385378 56 18055647122838971963", "559249 180 18409446964411417447", "573450 72 18408881841067115008", "59755656 215 18271811155260556535", "602551 16 18343016709897693090", "633830 44 16153705397198282368", "67856867 119 18263082283447361332", "7226269 152 17917715652282207361", "9709674 26 18123751112874820985" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 135, 10, -1 }, { 238, 10, -2 }, { 103, 10, -2 }, { 1086, 10, -2 }, { 97, 10, -2 }, { -1, 10, -1 }, { 208, 10, -2 }, { -12, 10, -2 }, { -393, 10, -2 }, { 7, 10, -2 }, { 17, 10, -1 }, { 7, 10, -2 }, { -114, 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 { 903805, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2213, 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, 8, 14, 13, 25, 5, 15, 26, 4, 7, 9, 18, 6, 24, 17, 23, 20, 10, 3, 19, 11, 2, 21, 12, 16, 22 } } } } }, 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 -0.53", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.16", "2 -0.53", "20 -0.15", "21 0.08", "24 0.4", "25 0.15", "26 0.15", "27 0.15", "3 -0.87", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.62", "5 0.1", "7 0.31", "8 0.51", "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 { 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 { "8", "1 1 donor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 11 15 16 18 20 21 rings", "6 4 6 7 13 17 19 rings", "6 5 6 7 9 10 12 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 30 } } }