[
  {
    "molid": "mol26609",
    "smiles": "CC1=NCCc2c1[nH]c1cc(O)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=[NH+]CCc2c1[nH]c1cc([O-])ccc21",
        "std_free_energy": -4.388584613800049,
        "relative_population": 0.48192466546290813
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1=NCCc2c1[nH]c1cc(O)ccc21",
        "std_free_energy": -4.4609174728393555,
        "relative_population": 0.5180753345370918
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21",
        "std_free_energy": -10.272781372070312,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=NCCc2c1[nH]c1cc([O-])ccc21",
        "std_free_energy": 4.257164478302002,
        "relative_population": 0.9999095296241426
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]