[
  {
    "molid": "mol29694",
    "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=[NH+]CCN1",
        "std_free_energy": -4.557480812072754,
        "relative_population": 0.90608489361958
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1",
        "std_free_energy": -2.290739059448242,
        "relative_population": 0.09391510638041999
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=[NH+]CCN1",
        "std_free_energy": -9.678646087646484,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C(C)(C)C)c(O)c(C)c1[CH-]C1=NCCN1",
        "std_free_energy": 6.469650745391846,
        "relative_population": 0.7413791272293624
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cc(C(C)(C)C)c([O-])c(C)c1CC1=NCCN1",
        "std_free_energy": 7.5710906982421875,
        "relative_population": 0.24642857238368124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]