[
  {
    "molid": "mol29767",
    "smiles": "CN1CCC(N(c2ccccc2)c2cccs2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC(N(c2ccccc2)c2cccs2)CC1",
        "std_free_energy": -3.4907643795013428,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCC(N(c2ccccc2)c2cccs2)CC1",
        "std_free_energy": -8.406318664550781,
        "relative_population": 0.8887442253879473
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CCC([NH+](c2ccccc2)c2cccs2)CC1",
        "std_free_energy": -6.328341007232666,
        "relative_population": 0.11125577461205273
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCC([NH+](c2ccccc2)c2cccs2)CC1",
        "std_free_energy": -0.5302254557609558,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]