PC-Compound ::= { id { id cid 24764436 }, 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 { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 3, 6, 4, 8, 21, 5, 16, 7, 9, 8, 9, 10, 11, 12, 17, 13, 18, 14, 19, 16, 20, 15, 22, 15, 23, 25, 24 }, order { single, single, single, single, single, double, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 10244, 10, -4 }, { 3803, 10, -3 }, { -3632, 10, -4 }, { 50143, 10, -4 }, { -7767, 10, -4 }, { 14042, 10, -4 }, { -21773, 10, -4 }, { 27657, 10, -4 }, { 2947, 10, -4 }, { -26258, 10, -4 }, { -30897, 10, -4 }, { 33384, 10, -4 }, { -39867, 10, -4 }, { -44506, 10, -4 }, { -4899, 10, -3 }, { 47241, 10, -4 }, { 2683, 10, -4 }, { -19411, 10, -4 }, { -27704, 10, -4 }, { 28366, 10, -4 }, { 37599, 10, -4 }, { -43365, 10, -4 }, { -51612, 10, -4 }, { 55343, 10, -4 }, { -59585, 10, -4 } }, y { { 15367, 10, -4 }, { 7395, 10, -4 }, { 16082, 10, -4 }, { 1677, 10, -4 }, { 3588, 10, -4 }, { 2555, 10, -4 }, { 478, 10, -4 }, { -1319, 10, -4 }, { -535, 10, -3 }, { -1217, 10, -3 }, { 10104, 10, -4 }, { -13591, 10, -4 }, { -1519, 10, -3 }, { 7082, 10, -4 }, { -5565, 10, -4 }, { -11142, 10, -4 }, { -15967, 10, -4 }, { -1985, 10, -3 }, { 20021, 10, -4 }, { -23004, 10, -4 }, { 17341, 10, -4 }, { -25029, 10, -4 }, { 14567, 10, -4 }, { -18167, 10, -4 }, { -7916, 10, -4 } }, z { { -2816, 10, -4 }, { -1248, 10, -4 }, { -2997, 10, -4 }, { -147, 10, -4 }, { -691, 10, -4 }, { -422, 10, -4 }, { -163, 10, -4 }, { 344, 10, -4 }, { 101, 10, -3 }, { -3971, 10, -4 }, { 416, 10, -3 }, { 2642, 10, -4 }, { -3461, 10, -4 }, { 467, 10, -3 }, { 86, 10, -3 }, { 2231, 10, -4 }, { 3037, 10, -4 }, { -7478, 10, -4 }, { 7274, 10, -4 }, { 4376, 10, -4 }, { -3102, 10, -4 }, { -6448, 10, -4 }, { 8051, 10, -4 }, { 3562, 10, -4 }, { 1257, 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 "0179E01400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 244652, 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 { 30446, 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 { "10465860 250 17490149712138928545", "10616163 171 18341895237712502671", "10680689 15 17531246145470852965", "11046707 91 18412260640631573467", "11287383 113 15357987792915609132", "11401426 45 18335417967562767249", "11806522 49 18336263526169086558", "12107183 9 17692818081723297690", "12236239 1 18410294704918853041", "12251169 10 18343866623595484733", "124424 183 17060616698797584601", "13167823 11 18411698785589247314", "13288520 33 18411983550500077967", "13675066 3 17561361777197405990", "13690532 89 18407759239747987611", "13760787 5 17967257506802764956", "13862211 1 18335134289115327306", "14123238 8 18342458144599439671", "14252887 29 18060146414271558350", "15196674 1 18410855451633497550", "15242433 33 18409168809470735406", "15375462 189 18260543403054029738", "17804303 29 18201439198848170929", "17834072 33 18411983597929412428", "1813 80 17822021869175796070", "18186145 218 16226050019573758756", "19141452 34 18413389834947377727", "19422 9 18409732875967759301", "19489759 90 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"1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30846, 10, -2 }, { 1095, 10, -2 }, { 148, 10, -2 }, { 66, 10, -2 }, { 324, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { 259, 10, -2 }, { -82, 10, -2 }, { -35, 10, -2 }, { 8, 10, -2 }, { -15, 10, -2 }, { 2, 10, -2 }, { -56, 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 { 687446, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1653, 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, 8, 7, 2, 4, 6, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "25", "1 -0.02", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 0.3", "20 0.15", "21 0.27", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.41", "4 -0.71", "5 0.23", "6 0.14", "7 0.05", "8 -0.15", "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 { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "5 1 3 5 6 9 rings", "5 2 4 8 12 16 rings", "6 7 10 11 13 14 15 rings" } } }, count { heavy-atom 16, 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 } }