[
  {
    "molid": "mol16717",
    "smiles": "Oc1cc(C2=CCNCC2)on1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cc(C2=CC[NH2+]CC2)on1",
        "std_free_energy": -8.01392650604248,
        "relative_population": 0.9966617622553056
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc(C2=CC[NH2+]CC2)on1",
        "std_free_energy": -5.709379196166992,
        "relative_population": 0.9801522300656041
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(C2=CCNCC2)on1",
        "std_free_energy": -1.1136493682861328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]