[
  {
    "molid": "mol3518",
    "smiles": "O=[N+]([O-])c1cccc(NC2CCc3ccccc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc(N[C@@H]2CCc3ccccc32)c1",
        "std_free_energy": -7.367055892944336,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc([NH2+][C@@H]2CCc3ccccc32)c1",
        "std_free_energy": 4.183237075805664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.46000000834465,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]