[
  {
    "molid": "mol3399",
    "smiles": "CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1ccc(/N=N/c2ccc(O)cc2)cc1",
        "std_free_energy": -6.774474143981934,
        "relative_population": 0.9999207856700805
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(/N=N/c2ccc(O)cc2)cc1",
        "std_free_energy": 0.9874924421310425,
        "relative_population": 0.7319668591997895
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/N=[NH+]/c2ccc(O)cc2)cc1",
        "std_free_energy": 2.5749597549438477,
        "relative_population": 0.14964531475746537
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1ccc(/[NH+]=N/c2ccc(O)cc2)cc1",
        "std_free_energy": 2.81947922706604,
        "relative_population": 0.11718436381377607
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(O)cc2)cc1",
        "std_free_energy": 7.061029434204102,
        "relative_population": 0.879431291487744
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc([O-])cc2)cc1",
        "std_free_energy": 9.708646774291992,
        "relative_population": 0.06228110559376991
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc(/N=N/c2ccc([O-])cc2)cc1",
        "std_free_energy": -1.8264875411987305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.81,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]