[
  {
    "molid": "mol19927",
    "smiles": "CC(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -4.8448405265808105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.406312465667725,
        "relative_population": 0.30905273003450395
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.210864067077637,
        "relative_population": 0.690947269965496
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]