Search is not available for this dataset
ligand_id stringlengths 12 15 ⌀ | raw_mol unknown | xtb_local_min_mol unknown | xtb_local_min_energy float64 -1,858,015.73 -244,584.43 ⌀ | crest_global_min_mol unknown | crest_global_min_energy float64 -1,858,014.42 -244,584.7 ⌀ | SMILES stringlengths 37 352 ⌀ |
|---|---|---|---|---|---|---|
1Q8_4K93_B_401 | "776t3gAAAAAQAAAAAgAAAAAAAAAUAAAAAAAAAIABCAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALF/oAAAABAAAAAQAAAAAUZDtfQYlBIkGFawzCnMReQZqZNUFWjgvCNV5eQY2XREHsUQ/C8tJdQbKdQUHdJBXCNV5yQbx... | "776t3gAAAAAQAAAAAgAAAAAAAAAUAAAAAAAAAIABCAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALF/oAAAABAAAAAQAAAAAUMcOpv/j1oD9WRjU/Y8lTvwUXZT5qjZg+BP/LvymLW7/D91a8vHJCwJ9LPb8ez7A9gThjwIh... | -323,698.285901 | "776t3gAAAAAQAAAAAgAAAAAAAAAUAAAAAAAAAIABCAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALF/oAAAABAAAAAQAAAAAU4ZBgQQcNJEGtAA3C+YBfQXCqNkGFlwvCdAVeQcKtRkHMRw/CPHBeQXMUQUFP5xTCyWJyQSf... | -323,698.467242 | [H]OC([H])([H])N([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H] |
1Q9_4KAJ_A_301 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -512,682.247553 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -512,686.788741 | [H]c1c(C([H])([H])[H])c([H])c(C([H])([H])N([H])c2nnnn2[H])c(OC([H])([H])C([H])([H])[H])c1C([H])([H])[H] |
1Q9_4KYV_B_401 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -512,682.370138 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -512,686.786399 | [H]c1c(C([H])([H])[H])c([H])c(C([H])([H])N([H])c2nnnn2[H])c(OC([H])([H])C([H])([H])[H])c1C([H])([H])[H] |
1QK_4KCX_B_201 | "776t3gAAAAAQAAAAAgAAAAAAAAA5AAAAAAAAAIABBgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAA5AAAAAAAAAIABBgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAA... | -813,814.395334 | "776t3gAAAAAQAAAAAgAAAAAAAAA5AAAAAAAAAIABBgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAA... | -813,817.32692 | [H]OC([H])([H])C([H])([H])[C@@]1([H])N(c2nc3c(C([H])([H])C([H])([H])[H])c([H])nn3c(N([H])C([H])([H])c3c([H])c([H])c([H])[n+]([O-])c3[H])c2[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] |
1QK_4O70_A_201 | "776t3gAAAAAQAAAAAgAAAAAAAAA5AAAAAAAAAIABBgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAA5AAAAAAAAAIABBgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAA... | -813,805.139382 | "776t3gAAAAAQAAAAAgAAAAAAAAA5AAAAAAAAAIABBgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAABAAgAAAA... | -813,817.331229 | [H]OC([H])([H])C([H])([H])[C@@]1([H])N(c2nc3c(C([H])([H])C([H])([H])[H])c([H])nn3c(N([H])C([H])([H])c3c([H])c([H])c([H])[n+]([O-])c3[H])c2[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H] |
1QP_4KFB_A_601 | "776t3gAAAAAQAAAAAgAAAAAAAAAYAAAAAAAAAIABCAAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAACxcqAQAAAQAAAAEAAAAAGE5iU0KR7aPBPYorQs3MV0K+n6DBuJ4sQpo... | "776t3gAAAAAQAAAAAgAAAAAAAAAYAAAAAAAAAIABCAAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAACxcqAQAAAQAAAAEAAAAAGAc+0b9IF74/3KiOvt1XwL9zl5A+ochuvle... | -406,300.240061 | "776t3gAAAAAQAAAAAgAAAAAAAAAYAAAAAAAAAIABCAAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAACxcqAQAAAQAAAAEAAAAAGFsQU0JWDaPBjXMrQrmEV0LM6Z/BlnksQsv... | -406,301.508078 | [H]c1nn2c([H])c([H])c([H])c([H])c2c1C(=O)OC([H])([H])C([H])([H])[H] |
1QS_4KFO_B_601 | "776t3gAAAAAQAAAAAgAAAAAAAAAtAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAABAACAAAAAAIAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAkACAAAAAAJAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAtAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAABAACAAAAAAIAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAkACAAAAAAJAAgAAAA... | -1,128,317.007312 | "776t3gAAAAAQAAAAAgAAAAAAAAAtAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAABAACAAAAAAIAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAkACAAAAAAJAAgAAAA... | -1,128,320.899505 | [H]c1nc2c([H])c([H])c(C(=O)N([H])C([H])([H])c3c([H])c([H])c(S(=O)(=O)c4c([H])c(F)c([H])c(F)c4[H])c([H])c3[H])c([H])n2c1[H] |
1RK_4KJV_A_502 | "776t3gAAAAAQAAAAAgAAAAAAAABJAAAAAAAAAIABBgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAA... | null | null | null | null | [H]c1c([H])c([H])c2c(c1[H])OC1(C([H])([H])C([H])([H])OC([H])([H])C1([H])[H])[C@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[N+]([H])([H])C([H])([H])[H])C(=O)N2C([H])([H])c1c(OC([H])([H])[H])c([H])c([H])c2c([H])c(C(=O)[O-])c([H])c([H])c12 |
1S5_4BKU_A_1260 | "776t3gAAAAAQAAAAAgAAAAAAAAAxAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAxAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -627,706.592624 | "776t3gAAAAAQAAAAAgAAAAAAAAAxAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -627,708.008549 | [H]c1c([H])c(N([H])[H])c([H])c(C([H])([H])[H])c1Oc1c([H])n(C([H])([H])[H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1=O |
1S5_4OXK_C_301 | "776t3gAAAAAQAAAAAgAAAAAAAAAxAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAxAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -627,705.040746 | "776t3gAAAAAQAAAAAgAAAAAAAAAxAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -627,708.017516 | [H]c1c([H])c(N([H])[H])c([H])c(C([H])([H])[H])c1Oc1c([H])n(C([H])([H])[H])c(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1=O |
1SB_3OVV_A_2001 | "776t3gAAAAAQAAAAAgAAAAAAAAAlAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAABgAIAAAAAAcACAAAAAAIAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAlAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAABgAIAAAAAAcACAAAAAAIAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -599,360.763409 | "776t3gAAAAAQAAAAAgAAAAAAAAAlAAAAAAAAAIABBgAIAAAAAAcACAAAAAAIAAgAAAAABgAIAAAAAAcACAAAAAAIAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -599,364.949257 | [H]Oc1c([H])c([H])c(/C([H])=N/N([H])C(=O)C([H])([H])c2c([H])c([H])c([H])c(OC([H])([H])[H])c2[H])c([H])c1[H] |
1TM_4KTF_A_406 | "776t3gAAAAAQAAAAAgAAAAAAAAAhAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAhAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -561,468.819166 | "776t3gAAAAAQAAAAAgAAAAAAAAAhAAAAAAAAAIABBgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABwAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAYACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -561,471.772005 | [H]Oc1c([H])c([H])c(-c2c(N([H])[H])nn([H])c2-c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c1[H] |
1UA_4L19_B_309 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAABAACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAABAACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -730,913.067089 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAABAACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -730,913.509463 | [H]c1c([H])c(C([H])([H])Sc2nc3c(c(=O)n2[H])C([H])([H])C([H])([H])C3([H])[H])c([H])c([H])c1C([H])([H])[H] |
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2FD_1PKE_A_446 | "776t3gAAAAAQAAAAAgAAAAAAAAAfAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAACQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAfAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAACQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -620,145.308533 | "776t3gAAAAAQAAAAAgAAAAAAAAAfAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAACQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -620,152.193526 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc(F)nc32)C([H])([H])[C@]1([H])O[H] |
2FD_1Z34_A_300 | "776t3gAAAAAQAAAAAgAAAAAAAAAfAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAACQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAfAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAACQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -620,144.910963 | "776t3gAAAAAQAAAAAgAAAAAAAAAfAAAAAAAAAIABCAAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAcACAAAAAAGAAgAAAAACQAIAAAAAAcACAAAAAAGAAgAAAAABwAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAACAAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -620,152.188294 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(n2c([H])nc3c(N([H])[H])nc(F)nc32)C([H])([H])[C@]1([H])O[H] |
2FG_4MOL_C_703 | "776t3gAAAAAQAAAAAgAAAAAAAAAXAAAAAAAAAIABBgAIAAAAAAgACAAAAAAGAAgAAAAACQAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAIAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALFx4BAAABAAAAAQAAAAAXTDe1wNEitkFkO4fBDi2ewKwctUH4U3vBxSDUwNv5rEE... | "776t3gAAAAAQAAAAAgAAAAAAAAAXAAAAAAAAAIABBgAIAAAAAAgACAAAAAAGAAgAAAAACQAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAIAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALFx4BAAABAAAAAQAAAAAXEYK0P9NkVT+z/6S+XgWjPzQg7D9zxyc/0pW2P68TBr/... | -446,586.448821 | "776t3gAAAAAQAAAAAgAAAAAAAAAXAAAAAAAAAIABBgAIAAAAAAgACAAAAAAGAAgAAAAACQAIAAAAAAYACAAAAAAIAAgAAAAABgAIAAAAAAgACAAAAAAGAAgAAAAACAAIAAAAAAYACAAAAAAIAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAALFx4BAAABAAAAAQAAAAAXGIq0wLaMtkFbFYfBFqWewDOTtkGpHHvBYoHSwLfHrEG... | -446,591.209666 | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[H])[C@]([H])(F)[C@@]([H])(O[H])[C@@]1([H])O[H] |
2G1_4M3G_A_301 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAQAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAEAAIAAAAAAgACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAkACAAAAAAJAAgAAAAACQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAQAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAEAAIAAAAAAgACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAkACAAAAAAJAAgAAAAACQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -1,167,125.969051 | "776t3gAAAAAQAAAAAgAAAAAAAAAjAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABgAIAAAAAAYACAAAAAAQAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAYACAAAAAAGAAgAAAAAEAAIAAAAAAgACAAAAAAIAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAAAkACAAAAAAJAAgAAAAACQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAA... | -1,167,128.50306 | [H]C1=[S+]C(C([H])([H])[H])=NC1=C1C([H])=C([H])C(=[S@@](=O)([O-])N([H])C([H])([H])C([H])([H])C(F)(F)F)C([H])=C1[H] |
2GA_2YE7_A_1224 | "776t3gAAAAAQAAAAAgAAAAAAAAAZAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAEAAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAsXNgEAAAEAAAABAAAAABnJdv1BgZVHQW8SskEGgf9BGy8... | "776t3gAAAAAQAAAAAgAAAAAAAAAZAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAEAAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAsXNgEAAAEAAAABAAAAABnOZdq/szzkv2/65T+ksB3AYwi... | -1,082,438.105557 | "776t3gAAAAAQAAAAAgAAAAAAAAAZAAAAAAAAAIABBgAIAAAAAAYACAAAAAAHAAgAAAAABwAIAAAAAAYACAAAAAAGAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAEAAIAAAAAAcACAAAAAAHAAgAAAAABgAIAAAAABAACAAAAAAGAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAEACAAAAAABAAgAAAAAAQAIAAAAAAsXNgEAAAEAAAABAAAAABnwof1BHNxHQXf/sUHjFABC040... | -1,082,437.90463 | [H]n1nc(C([H])([H])[H])c(Sc2nnc(SC([H])([H])[H])s2)c1C([H])([H])[H] |
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