[
  {
    "molid": "mol14518",
    "smiles": "Cn1c(-c2ccccn2)nc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(-c2ccccn2)nc2ccccc21",
        "std_free_energy": -7.418826103210449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(-c2ccccn2)[nH+]c2ccccc21",
        "std_free_energy": -2.3801071643829346,
        "relative_population": 0.7331178397420409
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(-c2cccc[nH+]2)nc2ccccc21",
        "std_free_energy": -1.369607925415039,
        "relative_population": 0.2668821602579591
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c(-c2cccc[nH+]2)[nH+]c2ccccc21",
        "std_free_energy": 15.69223690032959,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4699998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -1.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]