PC-Compounds ::= { { id { id cid 68792 }, 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 }, element { s, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19 }, aid2 { 16, 19, 9, 13, 7, 7, 8, 10, 11, 8, 12, 10, 9, 20, 21, 12, 22, 23, 24, 25, 14, 15, 17, 26, 18, 27, 17, 18, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 64098, 10, -4 }, { 5926, 10, -4 }, { -61474, 10, -4 }, { -53811, 10, -4 }, { -27617, 10, -4 }, { -20035, 10, -4 }, { -51797, 10, -4 }, { -16843, 10, -4 }, { -2883, 10, -4 }, { -38688, 10, -4 }, { -27457, 10, -4 }, { -33754, 10, -4 }, { 19271, 10, -4 }, { 23789, 10, -4 }, { 2843, 10, -3 }, { 46625, 10, -4 }, { 37466, 10, -4 }, { 42107, 10, -4 }, { 66648, 10, -4 }, { -1171, 10, -4 }, { -1725, 10, -4 }, { -17207, 10, -4 }, { -32152, 10, -4 }, { -32604, 10, -4 }, { -39327, 10, -4 }, { 17246, 10, -4 }, { 24968, 10, -4 }, { 40761, 10, -4 }, { 49094, 10, -4 }, { 61392, 10, -4 }, { 63114, 10, -4 }, { 77329, 10, -4 } }, y { { -2985, 10, -4 }, { 8105, 10, -4 }, { 5142, 10, -4 }, { -1536, 10, -3 }, { -5988, 10, -4 }, { 14808, 10, -4 }, { -2931, 10, -4 }, { 2241, 10, -4 }, { -3089, 10, -4 }, { 1953, 10, -4 }, { -20378, 10, -4 }, { 14741, 10, -4 }, { 556, 10, -3 }, { -7541, 10, -4 }, { 16054, 10, -4 }, { 345, 10, -4 }, { -10149, 10, -4 }, { 13447, 10, -4 }, { -13976, 10, -4 }, { -9891, 10, -4 }, { -8136, 10, -4 }, { -24081, 10, -4 }, { -24855, 10, -4 }, { -23097, 10, -4 }, { 23945, 10, -4 }, { -16168, 10, -4 }, { 26281, 10, -4 }, { -20427, 10, -4 }, { 21757, 10, -4 }, { -23451, 10, -4 }, { -9201, 10, -4 }, { -16063, 10, -4 } }, z { { -354, 10, -3 }, { 57, 10, -4 }, { 1543, 10, -4 }, { -621, 10, -4 }, { -385, 10, -4 }, { 1411, 10, -4 }, { 527, 10, -4 }, { 124, 10, -4 }, { -768, 10, -4 }, { 666, 10, -4 }, { -1791, 10, -4 }, { 1768, 10, -4 }, { -764, 10, -4 }, { -2342, 10, -4 }, { -34, 10, -4 }, { -2459, 10, -4 }, { -319, 10, -3 }, { -881, 10, -4 }, { 10679, 10, -4 }, { 7664, 10, -4 }, { -10437, 10, -4 }, { -2406, 10, -4 }, { 7005, 10, -4 }, { -11042, 10, -4 }, { 2795, 10, -4 }, { -2982, 10, -4 }, { 1195, 10, -4 }, { -4488, 10, -4 }, { -289, 10, -4 }, { 9247, 10, -4 }, { 19858, 10, -4 }, { 11715, 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 "00010CB800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 534355, 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 { 40675, 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 { "10968037 39 18408888451264402767", "11315181 36 18343869921919612073", "11524674 6 17060621113760734743", "12107183 9 17762904260007715560", "12166972 35 18040157335617683204", "12236239 1 18186522115666569780", "12516196 113 17704353269043494344", "12616971 3 17418085555491608236", "13167823 11 18411418418708642414", "13288520 33 18412827988710776661", "13533116 47 15051462566223804918", "13862211 1 18412542141457449631", "14251752 14 17531518793862496133", "14251764 18 18408322199108884592", "14341114 176 18412269466684215996", "15196674 1 18339926025176377950", "17834072 33 18411139160182931012", "17834076 25 10447927265440943532", "17844677 252 18412271644006145561", "17857418 61 18410572886019891362", "200 152 18060421317462859945", "20645477 70 18342743979448257390", "21267235 1 18411427219096443510", "220451 1 13334735739108912833", "22224240 67 16056591054502920182", "23035841 295 18335421265960624083", "23402539 116 18343579655767111413", "23522609 53 18044968738856897316", "23559900 14 18340762757862651297", "26918003 58 18201720660797457466", "3004659 81 18408890629461655356", "34797466 226 17417820569395467788", "3545911 37 18412827984188969036", "4073 2 17969225706495942146", "4214541 1 18411983550663842021", "42788 4 18411420617737153220", "4340502 62 15195565689757579716", "465052 167 18409450276627729270", "5104073 3 18342178911996513544", "542803 24 17095243635259689564", "559249 180 18335978675353408011", "59755656 215 18411422782675224214", "59755656 520 17167860880932862539", "67856867 119 18338516473156356020", "7495541 125 17703226325079836248", "77779 3 18412547617160943844", "9709674 26 18341622515762810918", "9971528 1 17749390403721267188" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36231, 10, -2 }, { 1624, 10, -2 }, { 168, 10, -2 }, { 69, 10, -2 }, { 265, 10, -2 }, { 14, 10, -2 }, { -5, 10, -2 }, { 393, 10, -2 }, { -142, 10, -2 }, { -27, 10, -2 }, { -6, 10, -2 }, { 61, 10, -2 }, { 1, 10, -1 }, { -63, 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 { 753504, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 21, 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 { 5, 97, 104, 101, 59, 102, 79, 47, 76, 103, 39, 100, 60, 130, 128, 32, 137, 93, 49, 65, 43, 2, 133, 86, 131, 115, 7, 91, 9, 135, 132, 34, 116, 62, 80, 107, 117, 6, 105, 52, 125, 92, 78, 23, 3, 129, 112, 27, 51, 124, 61, 37, 24, 114, 82, 94, 113, 136, 38, 53, 14, 48, 83, 68, 1, 22, 127, 29, 33, 98, 63, 45, 12, 120, 8, 95, 54, 56, 11, 99, 31, 110, 10, 96, 85, 28, 109, 36, 88, 30, 4, 69, 106, 25, 16, 121, 66, 70, 111, 108, 58, 90, 134, 67, 55, 35, 89, 84, 118, 40, 71, 75, 64, 74, 81, 42, 73, 13, 44, 46, 15, 72, 122, 119, 57, 123, 87, 126, 41, 17, 50, 18, 20, 21, 77, 26, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.33", "10 -0.07", "11 0.26", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 0.1", "17 -0.15", "18 -0.15", "19 0.23", "2 -0.36", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.52", "4 -0.52", "5 0.05", "6 -0.57", "7 0.96", "8 0.01", "9 0.46" } }, { 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 { 5, 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 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "3 5 6 8 cation", "5 5 6 8 10 12 rings", "6 13 14 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 1 } } }