[
  {
    "molid": "mol18381",
    "smiles": "Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1",
        "std_free_energy": -6.800428867340088,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc([NH2+]c2cc(C(C)C)c(C(=O)NCC3CCC3)cn2)c1",
        "std_free_energy": -1.363734245300293,
        "relative_population": 0.21002705465594654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2cc(C(C)C)c(C(=O)NCC3CCC3)c[nH+]2)c1",
        "std_free_energy": -2.6884965896606445,
        "relative_population": 0.7899729453440535
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]