[
  {
    "molid": "mol15789",
    "smiles": "NC(Cc1n[nH]c2ccccc12)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](Cc1n[nH]c2ccccc12)C(=O)[O-]",
        "std_free_energy": -13.232429504394531,
        "relative_population": 0.9968154966750775
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](Cc1n[nH]c2ccccc12)C(=O)O",
        "std_free_energy": -2.6874358654022217,
        "relative_population": 0.9681335600185805
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@H](Cc1[nH+][nH]c2ccccc12)C(=O)O",
        "std_free_energy": 9.775766372680664,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](Cc1n[nH]c2ccccc12)C(=O)[O-]",
        "std_free_energy": -7.479872226715088,
        "relative_population": 0.9999998772205003
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9499998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]