[
  {
    "molid": "mol29799",
    "smiles": "CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1",
        "std_free_energy": -3.908315420150757,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2ccccn2)CC1",
        "std_free_energy": -8.111602783203125,
        "relative_population": 0.9761355307028241
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCC(=C(c2ccc(Cl)cc2)c2cccc[nH+]2)CC1",
        "std_free_energy": -0.31677770614624023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]