[
  {
    "molid": "mol15820",
    "smiles": "c1ccc(-c2nc3cnccc3[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nc3cnccc3[nH]2)cc1",
        "std_free_energy": -5.817439079284668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH]c3ccncc3[nH+]2)cc1",
        "std_free_energy": -4.054734230041504,
        "relative_population": 0.555084797520186
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2nc3c[nH+]ccc3[nH]2)cc1",
        "std_free_energy": -3.8334970474243164,
        "relative_population": 0.4449152024798141
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(-c2nc3cnccc3[n-]2)cc1",
        "std_free_energy": 2.857210397720337,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]