PC-Compounds ::= { { id { id cid 68776170 }, 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 }, element { s, n, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 11, 6, 8, 11, 7, 9, 26, 11, 12, 12, 7, 10, 19, 20, 21, 9, 22, 23, 24, 25, 27, 28, 29, 13, 14, 15, 16, 30, 17, 31, 18, 32, 18, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 10, 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, 34 }, conformers { { x { { 538, 10, -3 }, { 22386, 10, -4 }, { 49563, 10, -4 }, { -1597, 10, -4 }, { -11124, 10, -4 }, { 25618, 10, -4 }, { 38636, 10, -4 }, { 33322, 10, -4 }, { 45935, 10, -4 }, { 26563, 10, -4 }, { 9123, 10, -4 }, { -12619, 10, -4 }, { -25779, 10, -4 }, { -36849, 10, -4 }, { -2746, 10, -3 }, { -49603, 10, -4 }, { -40212, 10, -4 }, { -51284, 10, -4 }, { 17683, 10, -4 }, { 41631, 10, -4 }, { 36924, 10, -4 }, { 30926, 10, -4 }, { 35395, 10, -4 }, { 44496, 10, -4 }, { 54224, 10, -4 }, { 57939, 10, -4 }, { 34352, 10, -4 }, { 28811, 10, -4 }, { 17089, 10, -4 }, { -35908, 10, -4 }, { -19035, 10, -4 }, { -58225, 10, -4 }, { -41527, 10, -4 }, { -61213, 10, -4 } }, y { { 22634, 10, -4 }, { 2121, 10, -4 }, { -6512, 10, -4 }, { -1099, 10, -4 }, { 19874, 10, -4 }, { -12187, 10, -4 }, { -15529, 10, -4 }, { 11713, 10, -4 }, { 7251, 10, -4 }, { -15631, 10, -4 }, { 6365, 10, -4 }, { 6983, 10, -4 }, { 1232, 10, -4 }, { 948, 10, -3 }, { -12579, 10, -4 }, { 3918, 10, -4 }, { -18142, 10, -4 }, { -9893, 10, -4 }, { -18341, 10, -4 }, { -25835, 10, -4 }, { -15024, 10, -4 }, { 21641, 10, -4 }, { 12786, 10, -4 }, { 8215, 10, -4 }, { 13882, 10, -4 }, { -9118, 10, -4 }, { -9867, 10, -4 }, { -26263, 10, -4 }, { -13555, 10, -4 }, { 20273, 10, -4 }, { -19259, 10, -4 }, { 10335, 10, -4 }, { -28894, 10, -4 }, { -14225, 10, -4 } }, z { { 4157, 10, -4 }, { -1179, 10, -4 }, { -3251, 10, -4 }, { -1332, 10, -4 }, { 393, 10, -3 }, { 578, 10, -4 }, { -6888, 10, -4 }, { 829, 10, -4 }, { -6557, 10, -4 }, { 15491, 10, -4 }, { 174, 10, -4 }, { 888, 10, -4 }, { -143, 10, -4 }, { -2134, 10, -4 }, { 85, 10, -3 }, { -313, 10, -3 }, { -146, 10, -4 }, { -2136, 10, -4 }, { -3856, 10, -4 }, { -4666, 10, -4 }, { -1772, 10, -3 }, { -3133, 10, -4 }, { 11549, 10, -4 }, { -17395, 10, -4 }, { -3847, 10, -4 }, { -8448, 10, -4 }, { 20589, 10, -4 }, { 16844, 10, -4 }, { 20583, 10, -4 }, { -3035, 10, -4 }, { 2463, 10, -4 }, { -4697, 10, -4 }, { 64, 10, -3 }, { -2913, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041970EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 393229, 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 { 35748, 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 { "10616163 171 18341052934553847279", "11045515 52 18187366510680501077", "11806522 49 18409451397155147132", "12107183 9 17688025314911878065", "12516196 113 18131348626701348433", "12553582 1 18271513265055990359", "12596602 18 14261342566152262919", "12788726 201 18340205168165409937", "12916748 109 10953737781389043839", "13167823 11 18409448089793010863", "13288520 33 18342461434845016981", "13760787 19 18260828189714171859", "14178342 30 17905873796102364290", "14251764 18 18272377486455519761", "14252887 29 17846787308114199534", "14576447 43 18334856117295209482", "14790565 3 17619069430777300801", "15183329 4 18337100182547995701", "15188451 53 15266763517115581053", "15196674 1 18411419518362694959", "15242433 33 18408041805857381575", "15352361 1 18413390938342379639", "17804303 29 18411701002477810533", "17834072 33 18411420634985412446", "17834072 8 18335414652444042629", "18186145 218 17967525779313641183", "18222031 100 17846205675016227741", "200 152 18413671313707268121", "20261772 1 17703787045882057574", "20281475 54 18339641144301157737", "20374829 77 18409726253275959811", "20645477 70 18410856546992557070", "20871999 31 18333448720936865285", "21033648 29 16128363831926587587", "21250096 35 18343300366380114897", "21267235 1 18412272734953751327", "221490 88 18192999433387213315", "2215653 11 18341603824855864437", "22485316 2 18408319990899634501", "22854114 59 9583522022983511845", "22950370 63 18341899588634900025", "23402539 116 18411979152474581572", "23403322 49 18413109468082642439", "23557571 272 18059018267986270996", "23559900 14 18340761624218066905", "239999 70 18412546531182928094", "2871803 45 18334013882803504266", "2916195 48 12035738651395193022", "300161 21 18334287669730765389", "3004659 81 18260829272146358678", "314173 41 18409450305869385609", "314194 84 18272652380735679135", "335352 9 18413108343313206405", "34934 24 18341888653706225700", "351380 3 18342737438197273623", "4214541 1 18411138009263765741", "465052 167 18059580225685988367", "4921388 177 16298678282164671603", "5104073 3 18413671301012284193", "5283173 99 18261949640135772645", "77779 3 18410576192933517917", "9709674 26 18192150610600747179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35436, 10, -2 }, { 1115, 10, -2 }, { 208, 10, -2 }, { 83, 10, -2 }, { 262, 10, -2 }, { 26, 10, -2 }, { -18, 10, -2 }, { -362, 10, -2 }, { 202, 10, -2 }, { -23, 10, -2 }, { -3, 10, -1 }, { -57, 10, -2 }, { -2, 10, -1 }, { -16, 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 { 743368, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 14, 23, 22, 24, 13, 16, 12, 21, 9, 7, 18, 20, 17, 11, 10, 15, 8, 2, 6, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 0.18", "11 0.46", "12 0.46", "13 0.05", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.82", "26 0.36", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.27", "8 0.37", "9 0.27" } }, { 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 { 32, 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 { "7", "1 3 cation", "1 3 donor", "3 2 4 11 cation", "3 4 5 12 cation", "5 1 4 5 11 12 rings", "6 13 14 15 16 17 18 rings", "6 2 3 6 7 8 9 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 1 } } }