PC-Compounds ::= { { id { id cid 200742 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, n, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 4, 13, 13, 7, 14, 15, 5, 6, 8, 7, 9, 26, 10, 27, 28, 29, 30, 11, 12, 31, 32, 33, 16, 17, 18, 34, 19, 35, 20, 36, 37, 38, 39, 40, 41, 22, 42, 23, 43, 21, 44, 21, 45, 25, 46, 47, 48, 24, 49, 24, 50, 51, 52, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 8, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 9, bottom 7, below 26, parity counterclockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -122, 10, -4 }, { 373, 10, -3 }, { 8853, 10, -4 }, { 2722, 10, -4 }, { 1106, 10, -4 }, { -7508, 10, -4 }, { 10596, 10, -4 }, { 17066, 10, -4 }, { 34, 10, -2 }, { -22115, 10, -4 }, { 26568, 10, -4 }, { 19704, 10, -4 }, { 779, 10, -4 }, { -4625, 10, -4 }, { 18882, 10, -4 }, { -27976, 10, -4 }, { -29201, 10, -4 }, { 39576, 10, -4 }, { 32713, 10, -4 }, { -2491, 10, -4 }, { 42648, 10, -4 }, { -41408, 10, -4 }, { -42632, 10, -4 }, { -48735, 10, -4 }, { -1532, 10, -4 }, { -9163, 10, -4 }, { -6018, 10, -4 }, { -6482, 10, -4 }, { 2096, 10, -3 }, { 9256, 10, -4 }, { 14074, 10, -4 }, { -1543, 10, -4 }, { -338, 10, -4 }, { 24497, 10, -4 }, { 12562, 10, -4 }, { -7191, 10, -4 }, { -5517, 10, -4 }, { -12232, 10, -4 }, { 18057, 10, -4 }, { 28997, 10, -4 }, { 17883, 10, -4 }, { -22616, 10, -4 }, { -24694, 10, -4 }, { 47319, 10, -4 }, { 35132, 10, -4 }, { 4542, 10, -4 }, { -12663, 10, -4 }, { 52781, 10, -4 }, { -46179, 10, -4 }, { -48353, 10, -4 }, { -592, 10, -2 }, { 8562, 10, -4 }, { -3926, 10, -4 }, { -8505, 10, -4 } }, y { { 572, 10, -3 }, { 27125, 10, -4 }, { -35667, 10, -4 }, { 514, 10, -4 }, { -15214, 10, -4 }, { 6862, 10, -4 }, { -21252, 10, -4 }, { 4266, 10, -4 }, { -22199, 10, -4 }, { 395, 10, -3 }, { 5346, 10, -4 }, { 6367, 10, -4 }, { 1928, 10, -3 }, { -38672, 10, -4 }, { -4101, 10, -3 }, { -7223, 10, -4 }, { 12537, 10, -4 }, { 8752, 10, -4 }, { 9773, 10, -4 }, { 23106, 10, -4 }, { 10965, 10, -4 }, { -9905, 10, -4 }, { 9854, 10, -4 }, { -1367, 10, -4 }, { 38093, 10, -4 }, { -17081, 10, -4 }, { 3136, 10, -4 }, { 17675, 10, -4 }, { -19694, 10, -4 }, { -16132, 10, -4 }, { -22749, 10, -4 }, { -17364, 10, -4 }, { -32492, 10, -4 }, { 3638, 10, -4 }, { 5309, 10, -4 }, { -33017, 10, -4 }, { -49341, 10, -4 }, { -36834, 10, -4 }, { -36631, 10, -4 }, { -39127, 10, -4 }, { -51885, 10, -4 }, { -13884, 10, -4 }, { 21426, 10, -4 }, { 9666, 10, -4 }, { 11428, 10, -4 }, { 1799, 10, -3 }, { 19736, 10, -4 }, { 13598, 10, -4 }, { -18608, 10, -4 }, { 16529, 10, -4 }, { -3441, 10, -4 }, { 41753, 10, -4 }, { 40547, 10, -4 }, { 43494, 10, -4 } }, z { { 10581, 10, -4 }, { 2875, 10, -4 }, { 10729, 10, -4 }, { -2494, 10, -4 }, { -1655, 10, -4 }, { -12452, 10, -4 }, { 9066, 10, -4 }, { -6582, 10, -4 }, { -15207, 10, -4 }, { -9585, 10, -4 }, { 3259, 10, -4 }, { -19883, 10, -4 }, { 11786, 10, -4 }, { 15556, 10, -4 }, { 1994, 10, -3 }, { -15237, 10, -4 }, { -1389, 10, -4 }, { -45, 10, -3 }, { -23592, 10, -4 }, { 2603, 10, -3 }, { -13876, 10, -4 }, { -126, 10, -2 }, { 1249, 10, -4 }, { -4357, 10, -4 }, { 28287, 10, -4 }, { 1619, 10, -4 }, { -2264, 10, -3 }, { -13782, 10, -4 }, { 5912, 10, -4 }, { 1868, 10, -3 }, { -1762, 10, -3 }, { -23621, 10, -4 }, { -14877, 10, -4 }, { 1377, 10, -3 }, { -27925, 10, -4 }, { 24589, 10, -4 }, { 17945, 10, -4 }, { 7913, 10, -4 }, { 29954, 10, -4 }, { 16169, 10, -4 }, { 20841, 10, -4 }, { -2188, 10, -3 }, { 2882, 10, -4 }, { 7112, 10, -4 }, { -34051, 10, -4 }, { 32687, 10, -4 }, { 28284, 10, -4 }, { -16764, 10, -4 }, { -17011, 10, -4 }, { 7626, 10, -4 }, { -2323, 10, -4 }, { 26137, 10, -4 }, { 38679, 10, -4 }, { 21796, 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 "0003102600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 843011, 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 { "10366900 7 18410852205492419799", "10906281 52 17844821480319786080", "11421498 54 18337962203400249545", "11578080 2 17615144603182192737", "12293681 160 18343310283697420104", "12553582 1 17846493691613453317", "12592029 89 17967818210899772958", "12788726 201 17988376909534226216", "13004483 165 16528611108370709827", "13009979 54 17981879748784970563", "13140716 1 17908676756242245643", "13149001 5 18054512679514521348", "133893 2 17681575653060711366", "14020679 6 17838585080304789712", "14028597 1 18342458093423693304", "14787075 74 18272087265828700772", "14844126 61 14963576771548314841", "14943834 7 17837220272446356792", "15420108 30 17190399503929827312", "15775530 1 17549544462498388816", "16945 1 18187362142518685316", "19319366 153 18408318887309915031", "19765921 60 18410020909475556141", "19784866 9 18336260163383747727", "20600515 1 18269540797516145048", "20602899 9 18188226372022982486", "20691752 17 18119786244091585405", "21033650 10 18055388840301421876", "21285901 2 16056054428309877261", "21421861 104 18050856515794813075", "21452121 99 17900818558922052074", "23402539 116 17917992785052035604", "23419403 2 17479757342812820843", "23558518 356 17984167901744843180", "266924 1 18125169238146035536", "266924 78 17681864841445277189", "3380486 77 18334297582827098988", "394222 165 18336553694159662850", "56638632 33 17899945306351246147", "59554788 281 18337684048701842044", "7226269 152 18271805752819614208", "81228 2 18058754458389559224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49777, 10, -2 }, { 661, 10, -2 }, { 436, 10, -2 }, { 251, 10, -2 }, { 417, 10, -2 }, { 358, 10, -2 }, { 94, 10, -2 }, { -157, 10, -2 }, { -395, 10, -2 }, { -146, 10, -2 }, { 502, 10, -2 }, { -104, 10, -2 }, { -8, 10, -1 }, { -169, 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 { 1039405, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2806, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.43", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.66", "14 0.27", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.81", "34 0.15", "35 0.15", "4 0.42", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "6 0.14", "7 0.27", "8 -0.14" } }, { 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 { 9, 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 { "6", "1 2 acceptor", "1 25 hydrophobe", "1 3 cation", "1 9 hydrophobe", "6 10 16 17 22 23 24 rings", "6 8 11 12 18 19 21 rings" } } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }