[
  {
    "molid": "mol25728",
    "smiles": "COc1cc(C)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(C)nc(N)n1",
        "std_free_energy": -6.179152488708496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C)nc(N)[nH+]1",
        "std_free_energy": -2.346966028213501,
        "relative_population": 0.15781943379563487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(C)[nH+]c(N)n1",
        "std_free_energy": -3.6095995903015137,
        "relative_population": 0.5578472154853639
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(C)nc([NH3+])n1",
        "std_free_energy": -2.935661792755127,
        "relative_population": 0.2843333507190013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]