[
  {
    "molid": "mol13467",
    "smiles": "Cc1cc(O)n(C2CCN(C)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([O-])n(C2CC[NH+](C)CC2)n1",
        "std_free_energy": -5.7605085372924805,
        "relative_population": 0.6854521366931303
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(O)n(C2CCN(C)CC2)n1",
        "std_free_energy": -4.980808734893799,
        "relative_population": 0.3143097207852326
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(O)n(C2CC[NH+](C)CC2)n1",
        "std_free_energy": -6.069487571716309,
        "relative_population": 0.9928341062564606
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([O-])n(C2CCN(C)CC2)n1",
        "std_free_energy": -0.5210918188095093,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]