[
  {
    "molid": "mol629",
    "smiles": "CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2",
        "std_free_energy": -3.085761785507202,
        "relative_population": 0.3008143739583532
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC[NH+](CCC)CCc1ccc([O-])c2c1CC(=O)N2",
        "std_free_energy": -3.929184675216675,
        "relative_population": 0.6991856260416468
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)CCc1ccc(O)c2c1CC(=O)N2",
        "std_free_energy": -9.374670028686523,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCN(CCC)CCc1ccc([O-])c2c1CC(=O)N2",
        "std_free_energy": 3.3181076049804688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]