PC-Compounds ::= { { id { id cid 20255420 }, 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 }, element { cl, cl, cl, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 15, 15 }, aid2 { 12, 16, 16, 14, 25, 14, 7, 8, 14, 17, 9, 10, 18, 19, 20, 12, 21, 13, 22, 12, 13, 15, 23, 16, 24 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 14, below 17, 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 }, conformers { { x { { 13942, 10, -4 }, { 54851, 10, -4 }, { 31381, 10, -4 }, { -4732, 10, -3 }, { -27081, 10, -4 }, { -28016, 10, -4 }, { -13154, 10, -4 }, { -35305, 10, -4 }, { -7034, 10, -4 }, { -5376, 10, -4 }, { 14646, 10, -4 }, { 6867, 10, -4 }, { 8524, 10, -4 }, { -33787, 10, -4 }, { 29206, 10, -4 }, { 37655, 10, -4 }, { -30793, 10, -4 }, { -3436, 10, -3 }, { -45999, 10, -4 }, { -31195, 10, -4 }, { -13073, 10, -4 }, { -998, 10, -3 }, { 14422, 10, -4 }, { 33234, 10, -4 }, { -50818, 10, -4 } }, y { { 4381, 10, -4 }, { 1593, 10, -4 }, { 17713, 10, -4 }, { 8924, 10, -4 }, { 18741, 10, -4 }, { -5575, 10, -4 }, { -5823, 10, -4 }, { -14183, 10, -4 }, { -1214, 10, -4 }, { -10669, 10, -4 }, { -6296, 10, -4 }, { -145, 10, -3 }, { -10905, 10, -4 }, { 8612, 10, -4 }, { -6763, 10, -4 }, { 2913, 10, -4 }, { -9423, 10, -4 }, { -9937, 10, -4 }, { -14975, 10, -4 }, { -24337, 10, -4 }, { 2561, 10, -4 }, { -14301, 10, -4 }, { -14726, 10, -4 }, { -15978, 10, -4 }, { 18078, 10, -4 } }, z { { 25267, 10, -4 }, { -2159, 10, -4 }, { -9757, 10, -4 }, { -4064, 10, -4 }, { -1306, 10, -4 }, { -3418, 10, -4 }, { -2192, 10, -4 }, { 7101, 10, -4 }, { 9465, 10, -4 }, { -12707, 10, -4 }, { 89, 10, -4 }, { 10606, 10, -4 }, { -11567, 10, -4 }, { -2823, 10, -4 }, { 761, 10, -4 }, { -3296, 10, -4 }, { -13328, 10, -4 }, { 17159, 10, -4 }, { 487, 10, -3 }, { 7315, 10, -4 }, { 17687, 10, -4 }, { -21856, 10, -4 }, { -19867, 10, -4 }, { 4916, 10, -4 }, { -3608, 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 "013512BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 382981, 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 { 25431, 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 { "106641 1 14418432017168619532", "11089746 13 17458612411550503143", "11132069 177 14562528522252593858", "11206711 2 16916793937453730617", "12236239 1 17095238116928386091", "12251169 10 13190347867468928208", "12507557 5 18260267473049175932", "12670546 177 16414903257747275948", "12932764 1 17917982906326547811", "13675066 3 18272932752280178590", "13760787 19 18409444778167874026", "13760787 5 17132124519631076942", "14115302 16 17846220003311872918", "14178342 30 15140972746472540705", "14252887 29 13335018244492483528", "14289901 80 18260830440034728059", "14787075 74 16738626024094235787", "14911166 2 16845288345566112422", "14943859 89 18408602552218292962", "14993402 34 16200429165279388974", "15209294 21 16877938304571692725", "15848700 24 15482671265049832978", "16945 1 16773795887519992475", "1813 80 14764360344293628704", "18186145 218 18200330839456123854", "187816 3 16917352528468935814", "19026448 4 18334584529043362718", "19026448 5 18114175337270362210", "20233049 118 17918269840459568192", "20645476 183 18343298197648971382", "20671657 53 16128656340537053392", "21029758 11 16056878035664653690", "21503847 285 17749109993732811564", "22224240 67 15068628200968547304", "22854114 59 15719391724241516652", "23114952 82 17629496189198763485", "23402539 116 18260545649332565846", "23402655 69 17202476707247839461", "23493267 7 18411135831525416987", "23557571 272 18337682996129048767", "23559900 14 18337673014525261234", "25 1 17560799888264645023", "26918003 58 8358265817412390230", "2748010 2 16700033079806952402", "3060560 45 16056588829272030485", "3286 77 17677335047202550910", "4175511 318 17989488540984127206", "474 4 17240771747491139644", "633830 44 17386005126255084630", "7495541 125 17987521587770644643", "81228 2 15840177483912044410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32314, 10, -2 }, { 868, 10, -2 }, { 151, 10, -2 }, { 146, 10, -2 }, { 223, 10, -2 }, { 9, 10, -1 }, { -65, 10, -2 }, { -99, 10, -2 }, { -238, 10, -2 }, { 56, 10, -2 }, { 24, 10, -2 }, { -6, 10, -1 }, { -19, 10, -2 }, { 15, 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 { 644089, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1938, 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 { 1, 30, 23, 24, 21, 16, 28, 18, 26, 7, 11, 22, 14, 32, 5, 12, 20, 2, 9, 19, 31, 17, 6, 25, 3, 33, 13, 15, 8, 29, 4, 10, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 -0.15", "11 0.03", "12 0.18", "13 -0.15", "14 0.66", "15 -0.18", "16 0.28", "2 -0.14", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.5", "3 -0.14", "4 -0.65", "5 -0.57", "6 0.2", "7 -0.14", "9 -0.15" } }, { 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 { 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 { "5", "1 4 acceptor", "1 5 acceptor", "1 8 hydrophobe", "3 4 5 14 anion", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 } } }