[
  {
    "molid": "mol15330",
    "smiles": "CN(C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12",
        "std_free_energy": -7.053243637084961,
        "relative_population": 0.16603111321640227
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12",
        "std_free_energy": -8.62124252319336,
        "relative_population": 0.7964577520258646
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2[nH+]c2c(Cl)ccc([N+](=O)[O-])c12",
        "std_free_energy": -4.591635227203369,
        "relative_population": 0.6655154354673276
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1c2ccccc2nc2c(Cl)ccc([N+](=O)[O-])c12",
        "std_free_energy": -3.903237819671631,
        "relative_population": 0.3343420008804662
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]