[
  {
    "molid": "mol68",
    "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": -4.835140705108643,
        "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": -8.455089569091797,
        "relative_population": 0.9539421403920831
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.6569995880127,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]