[
  {
    "molid": "mol25736",
    "smiles": "COc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)nc(N)n1",
        "std_free_energy": -7.399447441101074,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1nc(N)nc([NH3+])n1",
        "std_free_energy": 0.32337382435798645,
        "relative_population": 0.3712409770122004
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc(N)[nH+]c(N)n1",
        "std_free_energy": 0.30789509415626526,
        "relative_population": 0.3770320193027478
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc(N)nc(N)[nH+]1",
        "std_free_energy": 0.7118800282478333,
        "relative_population": 0.25172700368505174
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]