PC-Compounds ::= { { id { id cid 2777760 }, 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 }, element { s, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 5, 10, 6, 7, 10, 8, 9, 26, 10, 11, 11, 8, 18, 19, 9, 20, 21, 22, 23, 24, 25, 12, 13, 14, 15, 27, 16, 28, 17, 29, 17, 30, 31 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -7326, 10, -4 }, { -24055, 10, -4 }, { -5053, 10, -3 }, { 47, 10, -4 }, { 9227, 10, -4 }, { -26257, 10, -4 }, { -34646, 10, -4 }, { -40249, 10, -4 }, { -48343, 10, -4 }, { -10858, 10, -4 }, { 10934, 10, -4 }, { 24193, 10, -4 }, { 2617, 10, -3 }, { 3499, 10, -3 }, { 39017, 10, -4 }, { 47836, 10, -4 }, { 4985, 10, -3 }, { -24982, 10, -4 }, { -18929, 10, -4 }, { -33577, 10, -4 }, { -34322, 10, -4 }, { -40947, 10, -4 }, { -42063, 10, -4 }, { -56143, 10, -4 }, { -49302, 10, -4 }, { -59703, 10, -4 }, { 17938, 10, -4 }, { 33783, 10, -4 }, { 40591, 10, -4 }, { 56272, 10, -4 }, { 59852, 10, -4 } }, y { { -22071, 10, -4 }, { -768, 10, -4 }, { 9305, 10, -4 }, { 194, 10, -3 }, { -19638, 10, -4 }, { 13628, 10, -4 }, { -9564, 10, -4 }, { 17583, 10, -4 }, { -4774, 10, -4 }, { -5396, 10, -4 }, { -6543, 10, -4 }, { -984, 10, -4 }, { 12613, 10, -4 }, { -9231, 10, -4 }, { 17991, 10, -4 }, { -3852, 10, -4 }, { 9759, 10, -4 }, { 16095, 10, -4 }, { 19491, 10, -4 }, { -19907, 10, -4 }, { -9664, 10, -4 }, { 16747, 10, -4 }, { 28086, 10, -4 }, { -10801, 10, -4 }, { -6286, 10, -4 }, { 12165, 10, -4 }, { 19269, 10, -4 }, { -19863, 10, -4 }, { 28587, 10, -4 }, { -10256, 10, -4 }, { 13947, 10, -4 } }, z { { 3304, 10, -4 }, { 503, 10, -4 }, { -3027, 10, -4 }, { -39, 10, -4 }, { 2871, 10, -4 }, { -1442, 10, -4 }, { -4561, 10, -4 }, { 3262, 10, -4 }, { 241, 10, -4 }, { 104, 10, -3 }, { 1059, 10, -4 }, { 249, 10, -4 }, { 2536, 10, -4 }, { -2822, 10, -4 }, { 1751, 10, -4 }, { -3607, 10, -4 }, { -132, 10, -3 }, { -12059, 10, -4 }, { 4236, 10, -4 }, { -1146, 10, -4 }, { -15531, 10, -4 }, { 14181, 10, -4 }, { 73, 10, -3 }, { -4539, 10, -4 }, { 11068, 10, -4 }, { 386, 10, -4 }, { 501, 10, -3 }, { -4743, 10, -4 }, { 3546, 10, -4 }, { -6016, 10, -4 }, { -1931, 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 "002A62A000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 356348, 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 { 35744, 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 18335414634716151205", "10608611 8 18268147737789691968", "11471102 20 18341896299191020254", "12107183 9 17690843358829125977", "122479 349 18334860558207049554", "12346645 44 18408602539718558395", "12403259 415 18260824882389232053", "12596602 18 14779556694216517956", "12644460 14 17967810484180008370", "12916748 109 18410016545662182699", "13081056 2 18411138038974998460", "13533116 47 17240754035151343955", "14123255 52 18409728452225479251", "14251764 18 18260260863911684706", "14252887 29 11674873364839695160", "14528608 73 18411695495939373109", "15196674 1 18411136935126224808", "17834072 33 18272649064809546863", "17959699 21 18413108368196708720", "18186145 218 18408878521289529844", "200 152 17561365084311745891", "20300324 65 18201998850509256541", "20645477 56 18336265738330477560", "20645477 70 17775295928542844718", "21267235 1 18411990160502355599", "212847 35 18334014991237531988", "21524375 3 18408323280602269466", "21652331 79 18408602552440163845", "221357 26 18202281394326714585", "22854114 59 18186238424565914109", "23402539 116 18342451560425059783", "23402655 69 18273214201138685572", "23558518 356 17610058241386080938", "23559900 14 18343584032444488554", "25 1 18410853235662351474", "2916195 48 18272362118424666704", "335352 9 18409730643518793030", "351380 180 18412543223567610076", "3545911 37 18410858771558561517", "4028521 119 18409443683172311517", "4047638 21 18409450297812207426", "4214541 1 18412826888887938445", "474 4 18113339734060456005", "474229 33 18409167753346896867", "495365 180 17489016159101387906", "4990 188 18131637768189414390", "5104073 3 18408323271975139675", "5281201 14 18202290169229334524", "542803 24 17603588529794146661", "59755656 520 17894909646133087458", "633830 44 18411976949103819247", "69090 78 18341893030193809702", "7495541 125 16845003632152574507", "77779 3 18413389830230176805", "9709674 26 18342183288516011758" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33378, 10, -2 }, { 1131, 10, -2 }, { 202, 10, -2 }, { 66, 10, -2 }, { 127, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -432, 10, -2 }, { -104, 10, -2 }, { 27, 10, -2 }, { 21, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 9, 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 { 702197, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1892, 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 "2010.05.05" }, value ivec { 1, 3, 5, 7, 6, 2, 4, 8 } } } } }, 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", "10 0.46", "11 0.46", "12 0.05", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.82", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.9", "30 0.15", "31 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.37", "8 0.27", "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 10 cation", "3 4 5 11 cation", "5 1 4 5 10 11 rings", "6 12 13 14 15 16 17 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 17, 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 } } }