[
  {
    "molid": "mol19466",
    "smiles": "CN(C)Cc1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1ccc([O-])c2ncccc12",
        "std_free_energy": -3.800565242767334,
        "relative_population": 0.4880261326904383
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN(C)Cc1ccc(O)c2ncccc12",
        "std_free_energy": -3.8057496547698975,
        "relative_population": 0.4905628311936003
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1ccc(O)c2ncccc12",
        "std_free_energy": -7.752847194671631,
        "relative_population": 0.9534094145075191
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)Cc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -0.5110821723937988,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)Cc1ccc([O-])c2ncccc12",
        "std_free_energy": 3.568326234817505,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]