[
  {
    "molid": "mol29841",
    "smiles": "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21",
        "std_free_energy": -7.770538330078125,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc([NH3+])cc21",
        "std_free_energy": 2.3780949115753174,
        "relative_population": 0.19677354583266024
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[n+]1c(-c2ccccc2)c2cc([NH3+])ccc2c2ccc(N)cc21",
        "std_free_energy": 0.9715117812156677,
        "relative_population": 0.8032264541673397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]