[
  {
    "molid": "mol8412",
    "smiles": "CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1",
        "std_free_energy": -2.9314024448394775,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1",
        "std_free_energy": -6.4697113037109375,
        "relative_population": 0.1002722368367185
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCC[C@H](CN2c3ccccc3Sc3ccccc32)C1",
        "std_free_energy": -8.663914680480957,
        "relative_population": 0.8997277631632814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]