[
  {
    "molid": "mol7591",
    "smiles": "c1ccc(CNc2nnc(-c3ccccc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CNc2nnc(-c3ccccc3)o2)cc1",
        "std_free_energy": -6.838210105895996,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CNc2[nH+]nc(-c3ccccc3)o2)cc1",
        "std_free_energy": 1.8384442329406738,
        "relative_population": 0.430348139946672
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C[NH2+]c2nnc(-c3ccccc3)o2)cc1",
        "std_free_energy": 2.4733433723449707,
        "relative_population": 0.22807975478906006
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(CNc2n[nH+]c(-c3ccccc3)o2)cc1",
        "std_free_energy": 2.0694799423217773,
        "relative_population": 0.341572105264268
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]