[
  {
    "molid": "mol1954",
    "smiles": "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C",
        "std_free_energy": -5.686500549316406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cccc1C",
        "std_free_energy": -7.576720714569092,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]