[
  {
    "molid": "mol2969",
    "smiles": "Nc1nc(-c2ccccc2)cc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(-c2ccccc2)cc2ccccc12",
        "std_free_energy": -5.465631008148193,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nc(-c2ccccc2)cc2ccccc12",
        "std_free_energy": -4.123014450073242,
        "relative_population": 0.33853248641678224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(-c2ccccc2)cc2ccccc12",
        "std_free_energy": -4.792855262756348,
        "relative_population": 0.6614675135832178
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]