PC-Compounds ::= { { id { id cid 7547 }, 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 }, element { cl, cl, cl, o, n, n, c, c, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 14, 16, 19, 11, 7, 11, 20, 8, 11, 21, 9, 10, 12, 13, 14, 22, 15, 23, 17, 24, 18, 25, 16, 16, 26, 19, 27, 19, 28 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { -58228, 10, -4 }, { -64305, 10, -4 }, { 7166, 10, -3 }, { 3646, 10, -4 }, { -8671, 10, -4 }, { 1441, 10, -3 }, { -22039, 10, -4 }, { 27932, 10, -4 }, { -32407, 10, -4 }, { -24475, 10, -4 }, { 3121, 10, -4 }, { 37662, 10, -4 }, { 31725, 10, -4 }, { -45583, 10, -4 }, { -37651, 10, -4 }, { -48205, 10, -4 }, { 51184, 10, -4 }, { 45247, 10, -4 }, { 54976, 10, -4 }, { -7558, 10, -4 }, { 12433, 10, -4 }, { -3029, 10, -3 }, { -169, 10, -2 }, { 34849, 10, -4 }, { 24819, 10, -4 }, { -39527, 10, -4 }, { 58655, 10, -4 }, { 4807, 10, -3 } }, y { { 1907, 10, -3 }, { -12715, 10, -4 }, { -6268, 10, -4 }, { -12567, 10, -4 }, { 7312, 10, -4 }, { 8245, 10, -4 }, { 2674, 10, -4 }, { 4817, 10, -4 }, { 11859, 10, -4 }, { -10961, 10, -4 }, { -31, 10, -3 }, { 14813, 10, -4 }, { -8607, 10, -4 }, { 728, 10, -3 }, { -1554, 10, -3 }, { -6419, 10, -4 }, { 11386, 10, -4 }, { -12033, 10, -4 }, { -2037, 10, -4 }, { 1742, 10, -3 }, { 18221, 10, -4 }, { 22527, 10, -4 }, { -18652, 10, -4 }, { 25314, 10, -4 }, { -16917, 10, -4 }, { -2625, 10, -3 }, { 19281, 10, -4 }, { -22531, 10, -4 } }, z { { -17, 10, -4 }, { -8, 10, -4 }, { -17, 10, -4 }, { 2, 10, -4 }, { 8, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { 8, 10, -4 }, { -2, 10, -4 }, { 12, 10, -4 }, { 6, 10, -4 }, { 11, 10, -4 }, { -1, 10, -4 }, { -8, 10, -4 }, { 9, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -8, 10, -4 }, { -8, 10, -4 }, { 7, 10, -4 }, { 12, 10, -4 }, { -6, 10, -4 }, { 22, 10, -4 }, { 17, 10, -4 }, { -4, 10, -4 }, { 14, 10, -4 }, { 3, 10, -4 }, { -15, 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 "00001D7B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 556657, 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 { 2542, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10595046 47 18410292535944557256", "11315181 36 18059859467295451289", "11524674 6 16845574240396903271", "11719270 70 18202280274231956622", "12091667 2 18259988167389282017", "12107183 9 17689716363726754432", "12166972 35 18336267924274386476", "12236239 1 18333732416047534552", "12516196 113 17989486329392610680", "13073987 5 18411418397254736281", "13167823 11 18410290324152730186", "13288520 33 18411418432437355215", "13533116 47 13901638390172554084", "1420 363 18187650227734887955", "14251764 18 18334294279975486770", "14341114 176 18411142454169775681", "14933364 13 18410577288066009608", "15183329 4 18334008367748972305", "15196674 1 18410856568250823171", "15778101 99 18340208493229894609", "17834072 33 18412262861055812500", "17844677 252 18411706499377079593", "18681886 176 18341326769163105000", "19489759 90 17967813851708284529", "200 152 18202845460976433531", "20281389 69 18408885144219251745", "20645477 70 18341614785412359334", "21150785 3 16008752441555029670", "21236236 1 18412262835971849877", "21267235 1 18410017649474234331", "21315763 129 18411982472627148237", "21315763 28 18410572907373200663", "21709351 56 18333725832237398653", "220451 1 17167861954690016834", "23035841 295 18407760343538869027", "23081809 10 18040719168747212100", "23402539 116 18412822486899946613", "23536379 177 18410011026623978200", "23559900 14 18342168977347176536", "239999 70 18271812311582835054", "29717793 49 17989491797381811676", "300161 21 18411694378968398520", "3004659 81 18335138692115792416", "34797466 226 17703238420050860428", "3545911 37 18410575084689478664", "4073 2 18040721419690098202", "4214541 1 18410575084884884833", "42788 4 18410856568235031396", "4325135 7 18341893008950945615", "5104073 3 18410292514517233441", "542803 24 17240485810053691204", "54446538 1 18409729581706932573", "559249 180 18410008823785893975", "59755656 215 18410014299885280774", "59755656 520 17240482515576736738", "6327066 14 17972309622159947213", "7495541 125 17632293544390408442", "77779 3 18410575106164347616" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38079, 10, -2 }, { 1839, 10, -2 }, { 17, 10, -1 }, { 61, 10, -2 }, { 623, 10, -2 }, { 18, 10, -2 }, { 0, 10, 0 }, { -104, 10, -2 }, { -1, 10, -2 }, { -144, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 786845, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2199, 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, 7, 4, 9, 3, 8, 2, 10, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 -0.15", "11 0.69", "12 -0.15", "13 -0.15", "14 0.18", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.37", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "3 -0.18", "4 -0.57", "5 -0.55", "6 -0.55", "7 0.12", "8 0.12", "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 { 4, 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 donor", "1 6 donor", "6 7 9 10 14 15 16 rings", "6 8 12 13 17 18 19 rings" } } }, count { heavy-atom 19, 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 } } }