PC-Compounds ::= { { id { id cid 57469576 }, 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 }, element { f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19 }, aid2 { 20, 17, 6, 8, 21, 17, 32, 33, 6, 7, 9, 10, 8, 11, 12, 17, 22, 23, 15, 16, 13, 24, 14, 25, 14, 26, 27, 18, 28, 19, 29, 20, 30, 20, 31 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -56698, 10, -4 }, { 11499, 10, -4 }, { 6108, 10, -4 }, { 2956, 10, -4 }, { 8013, 10, -4 }, { -985, 10, -4 }, { 21094, 10, -4 }, { 19616, 10, -4 }, { 4731, 10, -4 }, { -15423, 10, -4 }, { 3409, 10, -3 }, { 30528, 10, -4 }, { 45099, 10, -4 }, { 43322, 10, -4 }, { -22084, 10, -4 }, { -22705, 10, -4 }, { 6823, 10, -4 }, { -36027, 10, -4 }, { -36648, 10, -4 }, { -43309, 10, -4 }, { 2076, 10, -4 }, { -5631, 10, -4 }, { 1103, 10, -3 }, { 35652, 10, -4 }, { 29155, 10, -4 }, { 55146, 10, -4 }, { 52013, 10, -4 }, { -16593, 10, -4 }, { -17692, 10, -4 }, { -41218, 10, -4 }, { -42323, 10, -4 }, { -871, 10, -4 }, { 3836, 10, -4 } }, y { { 4953, 10, -4 }, { -26675, 10, -4 }, { 16791, 10, -4 }, { -40893, 10, -4 }, { -3832, 10, -4 }, { 5797, 10, -4 }, { 1507, 10, -4 }, { 14453, 10, -4 }, { -17325, 10, -4 }, { 5571, 10, -4 }, { -3449, 10, -4 }, { 22723, 10, -4 }, { 4714, 10, -4 }, { 17594, 10, -4 }, { -3927, 10, -4 }, { 14857, 10, -4 }, { -28522, 10, -4 }, { -4137, 10, -4 }, { 14648, 10, -4 }, { 5151, 10, -4 }, { 25401, 10, -4 }, { -17822, 10, -4 }, { -19567, 10, -4 }, { -13468, 10, -4 }, { 32754, 10, -4 }, { 944, 10, -4 }, { 23762, 10, -4 }, { -11207, 10, -4 }, { 22316, 10, -4 }, { -1152, 10, -3 }, { 21873, 10, -4 }, { -42188, 10, -4 }, { -49187, 10, -4 } }, z { { -778, 10, -4 }, { -11844, 10, -4 }, { -358, 10, -3 }, { 4064, 10, -4 }, { 4408, 10, -4 }, { 457, 10, -4 }, { 271, 10, -3 }, { -2314, 10, -4 }, { 9498, 10, -4 }, { 144, 10, -4 }, { 4971, 10, -4 }, { -5202, 10, -4 }, { 2128, 10, -4 }, { -288, 10, -3 }, { -7601, 10, -4 }, { 7581, 10, -4 }, { -643, 10, -4 }, { -7912, 10, -4 }, { 7269, 10, -4 }, { -477, 10, -4 }, { -7019, 10, -4 }, { 13046, 10, -4 }, { 18205, 10, -4 }, { 8866, 10, -4 }, { -91, 10, -2 }, { 3851, 10, -4 }, { -5019, 10, -4 }, { -13523, 10, -4 }, { 13704, 10, -4 }, { -13953, 10, -4 }, { 1306, 10, -3 }, { 13375, 10, -4 }, { -1712, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036CEA8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 430684, 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 { 35613, 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 { "10090160 65 18409724063100991261", "10411042 1 17616530653648424283", "10616163 171 18340767134898555895", "12236239 1 18343300375234196305", "12553582 1 17546447778415000007", "12592029 89 18410012108966487746", "12788726 201 17686331375853569546", "13140716 1 18337385045193456872", "13583140 156 16950840426914483960", "13836976 161 18334295378870040301", "138480 1 17833831569035914875", "14178342 30 17979905026339179056", "14790565 3 18410299124546605109", "15279307 12 18272646831817176903", "15309172 13 18334857242339296664", "17138139 8 17770185540183663047", "18186145 218 18409446994740069220", "18915476 22 18116979015038697367", "19784866 9 18341892961516290777", "200 152 18412257351024683069", "20157964 124 18265045839795399805", "204376 136 18334860549347907689", "20602899 9 17631748169902565798", "20645477 70 18261669281802436129", "20739085 24 18188220801313846996", "21033650 10 17558864795446021392", "21054139 6 18270667775443649567", "21267235 1 18411707577524335321", "21421861 104 18120940499203483913", "21524375 3 18334011726624504760", "22182313 1 18194148363004194634", "2255824 54 18267587905539857495", "23184049 59 18187082871250730188", "23402539 116 18272364330169293684", "23419403 2 12985804542538209492", "23559900 14 18123743163106530049", "25147074 1 17752758302669290424", "298252 57 18337672013850181098", "3060560 45 18408040702198395348", "3091708 16 9119506108391639658", "335352 9 18408322199193241974", "352729 6 18267033927857032978", "42630746 31 18412826854486008631", "4280585 95 17695915427770928270", "4340502 62 18187372026103447163", "465052 167 17894632530732129714", "474 4 18408887325777372737", "474229 33 18336549438274587459", "6138700 20 18267591196270907014", "633830 44 18343588434084366996", "69090 78 18335415824685459368", "7364860 26 18270401559910539799", "81228 2 17468749045248670522", "81539 233 18335981991115743895", "8272917 22 18338800005432392245", "9999458 23 16081090394141772568" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38849, 10, -2 }, { 851, 10, -2 }, { 312, 10, -2 }, { 88, 10, -2 }, { 472, 10, -2 }, { 384, 10, -2 }, { -2, 10, -2 }, { -512, 10, -2 }, { -3, 10, -1 }, { -15, 10, -1 }, { -6, 10, -2 }, { 15, 10, -2 }, { 14, 10, -2 }, { -7, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 862366, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2089, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 12, 18, 15, 3, 7, 4, 14, 2, 8, 16, 13, 17, 10, 6, 5, 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 { "30", "1 -0.19", "10 0.05", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.19", "21 0.27", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.37", "33 0.37", "4 -0.8", "5 -0.18", "6 -0.2", "8 -0.15", "9 0.24" } }, { 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 { "7", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "5 3 5 6 7 8 rings", "6 10 15 16 18 19 20 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 20, 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 3 } } }