[
  {
    "molid": "mol418",
    "smiles": "CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1",
        "std_free_energy": -4.75567626953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1",
        "std_free_energy": -8.429437637329102,
        "relative_population": 0.973107234800803
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[N-]/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1",
        "std_free_energy": 5.67794132232666,
        "relative_population": 0.3250056697120653
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN/C(=C/[N+](=O)[O-])[N-]CCSCc1ccc(CN(C)C)o1",
        "std_free_energy": 4.947079658508301,
        "relative_population": 0.6749943302879347
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]