[
  {
    "molid": "mol6838",
    "smiles": "CCc1n[nH]c(CC)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1n[nH]c(CC)c1C",
        "std_free_energy": -5.429623603820801,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1[nH][nH+]c(CC)c1C",
        "std_free_energy": -1.076303482055664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]