[
  {
    "molid": "mol4250",
    "smiles": "CCNc1nnc(-c2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nnc(-c2ccccc2)s1",
        "std_free_energy": -7.076354026794434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1[nH+]nc(-c2ccccc2)s1",
        "std_free_energy": 2.26435923576355,
        "relative_population": 0.2921129061996321
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1n[nH+]c(-c2ccccc2)s1",
        "std_free_energy": 2.1402134895324707,
        "relative_population": 0.3307246442996587
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH2+]c1nnc(-c2ccccc2)s1",
        "std_free_energy": 2.0088236331939697,
        "relative_population": 0.37716244950070926
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]