[
  {
    "molid": "mol13743",
    "smiles": "COc1ccc(-c2nnn[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nnn[nH]2)cc1",
        "std_free_energy": -3.893653154373169,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2n[nH+]n[nH]2)cc1",
        "std_free_energy": 7.620185852050781,
        "relative_population": 0.08994436738023909
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2[nH]nn[nH+]2)cc1",
        "std_free_energy": 5.306207180023193,
        "relative_population": 0.9097501587682975
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(-c2nnn[n-]2)cc1",
        "std_free_energy": -9.423129081726074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.23000001907349,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]