[
  {
    "molid": "mol4258",
    "smiles": "C=CCOc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCOc1nc(N)nc(N)n1",
        "std_free_energy": -7.459062576293945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCOc1nc(N)nc(N)[nH+]1",
        "std_free_energy": 1.2223964929580688,
        "relative_population": 0.2758267788848456
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCOc1nc(N)[nH+]c(N)n1",
        "std_free_energy": 0.8906470537185669,
        "relative_population": 0.38433804666801163
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CCOc1nc(N)nc([NH3+])n1",
        "std_free_energy": 1.0137088298797607,
        "relative_population": 0.3398351744471428
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]