[
  {
    "molid": "mol18673",
    "smiles": "Clc1ccc2c(c1)NC1C=CC=C3C=CN=C2C31",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(c1)N[C@@H]1C=CC=C3C=CN=C2[C@@H]31",
        "std_free_energy": -5.526856422424316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)N[C@@H]1C=CC=C3C=C[NH+]=C2[C@@H]31",
        "std_free_energy": -4.162626266479492,
        "relative_population": 0.8986386675876086
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1)[NH2+][C@@H]1C=CC=C3C=CN=C2[C@@H]31",
        "std_free_energy": -1.98043692111969,
        "relative_population": 0.10136133241239147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]