[
  {
    "molid": "mol15818",
    "smiles": "c1ccc(-c2nc3ccccc3[nH]2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2nc3ccccc3[nH]2)nc1",
        "std_free_energy": -7.82763671875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2nc3ccccc3[nH]2)[nH+]c1",
        "std_free_energy": -1.7691642045974731,
        "relative_population": 0.3954625893908353
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2[nH]c3ccccc3[nH+]2)nc1",
        "std_free_energy": -2.1935715675354004,
        "relative_population": 0.6045374106091647
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2[nH]c3ccccc3[nH+]2)[nH+]c1",
        "std_free_energy": 16.026622772216797,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1ccc(-c2nc3ccccc3[n-]2)nc1",
        "std_free_energy": 4.958545207977295,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -1.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]