[
  {
    "molid": "mol23904",
    "smiles": "Nc1ccc2nc(-c3ccccc3)[nH]c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc(-c3ccccc3)[nH]c2c1",
        "std_free_energy": -6.251132011413574,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c(-c3ccccc3)[nH]c2c1",
        "std_free_energy": -4.716091156005859,
        "relative_population": 0.7433024581435126
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2nc(-c3ccccc3)[nH]c2c1",
        "std_free_energy": -3.6528866291046143,
        "relative_population": 0.2566975418564874
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc2[nH+]c(-c3ccccc3)[nH]c2c1",
        "std_free_energy": 4.090404510498047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]