[
  {
    "molid": "mol6375",
    "smiles": "COc1cc(N)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)ccn1",
        "std_free_energy": -4.893654823303223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N)cc[nH+]1",
        "std_free_energy": -5.95306396484375,
        "relative_population": 0.6010319303412295
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH3+])ccn1",
        "std_free_energy": -5.543297290802002,
        "relative_population": 0.3989680696587706
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc([NH3+])cc[nH+]1",
        "std_free_energy": 13.93765640258789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -5.8600001335144,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]