[
  {
    "molid": "mol14496",
    "smiles": "Nc1ccc(-c2nc3ccccc3s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2nc3ccccc3s2)cc1",
        "std_free_energy": -7.458687782287598,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2[nH+]c3ccccc3s2)cc1",
        "std_free_energy": 1.9048120975494385,
        "relative_population": 0.32753088645065137
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2nc3ccccc3s2)cc1",
        "std_free_energy": 1.1854382753372192,
        "relative_population": 0.6724691135493487
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2[nH+]c3ccccc3s2)cc1",
        "std_free_energy": 15.81326675415039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.100000001490116,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]