[
  {
    "molid": "mol20214",
    "smiles": "CNc1cccc(Nc2c3ccccc3nc3ccccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cccc(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -3.9590251445770264,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cccc(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -8.979004859924316,
        "relative_population": 0.14042757601709255
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -10.473810195922852,
        "relative_population": 0.6260919333364527
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1",
        "std_free_energy": -9.487411499023438,
        "relative_population": 0.2334804906464546
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]