[
  {
    "molid": "mol13972",
    "smiles": "c1ccc2c3c([nH]c2c1)CNCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c3c([nH]c2c1)CNCC3",
        "std_free_energy": -5.0567240715026855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c3c([nH]c2c1)C[NH2+]CC3",
        "std_free_energy": -9.616928100585938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]