PC-Compounds ::= { { id { id cid 70688183 }, 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 { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18 }, aid2 { 8, 7, 8, 22, 5, 25, 26, 16, 17, 6, 8, 19, 10, 11, 9, 20, 21, 12, 13, 16, 23, 17, 24, 14, 27, 15, 28, 18, 29, 18, 30, 31, 32, 33 }, order { double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 8, below 19, parity any, 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, 32, 33 }, conformers { { x { { -2209, 10, -4 }, { 4459, 10, -4 }, { -27907, 10, -4 }, { -30394, 10, -4 }, { -19149, 10, -4 }, { -23098, 10, -4 }, { 18627, 10, -4 }, { -4891, 10, -4 }, { 25513, 10, -4 }, { -22995, 10, -4 }, { -26845, 10, -4 }, { 26676, 10, -4 }, { 30747, 10, -4 }, { 33076, 10, -4 }, { 37146, 10, -4 }, { -26694, 10, -4 }, { -30373, 10, -4 }, { 3831, 10, -3 }, { -19771, 10, -4 }, { 20198, 10, -4 }, { 22815, 10, -4 }, { 1376, 10, -4 }, { -20181, 10, -4 }, { -27041, 10, -4 }, { -37456, 10, -4 }, { -25165, 10, -4 }, { 22676, 10, -4 }, { 29887, 10, -4 }, { 33986, 10, -4 }, { 41218, 10, -4 }, { -26787, 10, -4 }, { -33371, 10, -4 }, { 43292, 10, -4 } }, y { { -20778, 10, -4 }, { -163, 10, -2 }, { -24522, 10, -4 }, { 25937, 10, -4 }, { -15357, 10, -4 }, { -844, 10, -4 }, { -18232, 10, -4 }, { -17752, 10, -4 }, { -5502, 10, -4 }, { 4907, 10, -4 }, { 678, 10, -3 }, { -2135, 10, -4 }, { 2956, 10, -4 }, { 9693, 10, -4 }, { 14782, 10, -4 }, { 18214, 10, -4 }, { 20003, 10, -4 }, { 18151, 10, -4 }, { -18099, 10, -4 }, { -25969, 10, -4 }, { -22094, 10, -4 }, { -13514, 10, -4 }, { -68, 10, -3 }, { 2638, 10, -4 }, { -23592, 10, -4 }, { -34149, 10, -4 }, { -8639, 10, -4 }, { 452, 10, -4 }, { 12314, 10, -4 }, { 21372, 10, -4 }, { 23167, 10, -4 }, { 26376, 10, -4 }, { 2736, 10, -3 } }, z { { -12723, 10, -4 }, { 9049, 10, -4 }, { -3608, 10, -4 }, { -1341, 10, -4 }, { 3755, 10, -4 }, { 1967, 10, -4 }, { 6991, 10, -4 }, { -1107, 10, -4 }, { 2997, 10, -4 }, { -10694, 10, -4 }, { 12974, 10, -4 }, { -10489, 10, -4 }, { 12774, 10, -4 }, { -14198, 10, -4 }, { 9068, 10, -4 }, { -11802, 10, -4 }, { 10807, 10, -4 }, { -4419, 10, -4 }, { 14362, 10, -4 }, { -618, 10, -4 }, { 16354, 10, -4 }, { 18319, 10, -4 }, { -19552, 10, -4 }, { 22995, 10, -4 }, { -153, 10, -4 }, { -1663, 10, -4 }, { -18218, 10, -4 }, { 23315, 10, -4 }, { -24698, 10, -4 }, { 16681, 10, -4 }, { -21456, 10, -4 }, { 19061, 10, -4 }, { -7305, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04369DB700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 399123, 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 { 35521, 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 { "10498660 4 18410571829151949061", "10646746 165 18342457084459909984", "10670039 82 18117290344560364548", "10764073 3 12390136598657582663", "11615756 256 18410579470046468144", "11640471 11 18335125497512028986", "11715629 250 18270683181296018062", "11725454 13 16229683708673418533", "12173636 292 18273216378792632067", "12633257 1 15791730763387030768", "128993 33 18410583868040309624", "13122387 1 18409449206453528324", "13693222 7 18409450267235817962", "14123250 116 18272936015959698513", "14251764 38 17981606284661394984", "14251764 75 18339094695634271521", "14386348 128 18410582768517989504", "14957384 54 17823405020491538284", "15342168 16 18196662804668835961", "15664445 248 14402606695250298393", "1798214 55 18411140195096346208", "18186145 218 18202290173545413528", "18981168 100 18343303643371771838", "20510252 161 18339080518062427363", "20671657 1 18193558869815131002", "21095088 737 18270381910630606021", "21475661 188 17175459361227622013", "21524375 3 18339078190232480795", "21731516 1 8646473146490010103", "21864079 5 17968667115517919524", "22182937 141 18342464737627622377", "22749437 52 18336817628643177184", "23419403 2 12382877519316424811", "23557571 272 18128254699528047630", "27216 239 18260271841257587569", "3797600 57 15795153659164043276", "44154327 71 18264498286413504537", "469060 322 18044667622534806011", "474 4 18052252891504790273", "5048184 11 18335988592523130500", "5161694 15 17489040279258063468", "5262128 65 15266475401470551715", "7097593 13 17752474374285377954", "8988823 20 14057588819893454889" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34962, 10, -2 }, { 749, 10, -2 }, { 286, 10, -2 }, { 141, 10, -2 }, { 311, 10, -2 }, { 21, 10, -2 }, { 7, 10, -2 }, { -46, 10, -1 }, { -26, 10, -2 }, { -168, 10, -2 }, { 14, 10, -2 }, { 21, 10, -2 }, { -29, 10, -2 }, { -4, 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 { 739542, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1934, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 103, 32, 80, 119, 115, 39, 100, 76, 128, 14, 98, 95, 12, 44, 9, 26, 92, 120, 90, 59, 82, 125, 113, 73, 6, 30, 127, 124, 87, 45, 84, 83, 72, 11, 101, 28, 8, 53, 129, 88, 91, 54, 97, 34, 24, 105, 49, 112, 3, 116, 107, 74, 123, 47, 66, 21, 126, 62, 75, 71, 43, 99, 122, 36, 27, 16, 17, 109, 4, 111, 35, 77, 13, 55, 130, 19, 110, 104, 60, 70, 7, 69, 40, 5, 61, 50, 121, 118, 25, 51, 41, 42, 93, 67, 64, 81, 79, 57, 46, 114, 38, 94, 117, 20, 85, 2, 96, 65, 78, 29, 18, 56, 15, 33, 37, 10, 22, 89, 102, 68, 86, 52, 106, 63, 31, 108, 23, 48, 58 } } } } }, 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 -0.57", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.16", "17 0.16", "18 -0.15", "2 -0.73", "22 0.37", "23 0.15", "24 0.15", "25 0.36", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.99", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.47", "6 -0.14", "7 0.44", "8 0.57", "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 { 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 cation", "1 3 donor", "1 4 acceptor", "6 4 6 10 11 16 17 rings", "6 9 12 13 14 15 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }