[
  {
    "molid": "mol13373",
    "smiles": "CC1=Nc2ccc(C)cc2N=C(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2ccc(C)cc2N=C(C)C1",
        "std_free_energy": -6.894192218780518,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2ccc(C)cc2[NH+]=C(C)C1",
        "std_free_energy": -0.6638131141662598,
        "relative_population": 0.4740160749436814
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2cc(C)ccc2[NH+]=C(C)C1",
        "std_free_energy": -0.7678425312042236,
        "relative_population": 0.5259839250563185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]