[
  {
    "molid": "mol3512",
    "smiles": "Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1N",
        "std_free_energy": -7.138067722320557,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c([NH3+])cc1N",
        "std_free_energy": -0.6679307222366333,
        "relative_population": 0.46441691838368204
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N=[NH+]c2ccc3c(c2)-c2ccccc2C3)c(N)cc1N",
        "std_free_energy": 0.4951581358909607,
        "relative_population": 0.14513927833823273
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2ccc3c(c2)-c2ccccc2C3)c(N)cc1[NH3+]",
        "std_free_energy": -0.49443209171295166,
        "relative_population": 0.3904438032780852
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]