[
  {
    "molid": "mol3346",
    "smiles": "CN(C)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(N)cc1",
        "std_free_energy": -4.380136013031006,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(N)cc1",
        "std_free_energy": -3.925957441329956,
        "relative_population": 0.6352478538648687
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc([NH3+])cc1",
        "std_free_energy": -3.3711602687835693,
        "relative_population": 0.36475214613513124
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc([NH3+])cc1",
        "std_free_energy": 2.8095765113830566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.73,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]