[
  {
    "molid": "mol15069",
    "smiles": "C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12",
        "std_free_energy": -4.9577131271362305,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12",
        "std_free_energy": -8.054964065551758,
        "relative_population": 0.9779771041339725
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]