[
  {
    "molid": "mol9534",
    "smiles": "N#Cc1cc2[nH]nnc2nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cc2[nH]nnc2nc1N",
        "std_free_energy": -5.214425086975098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cc2[nH][nH+]nc2nc1N",
        "std_free_energy": 6.640631675720215,
        "relative_population": 0.5209855654291208
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1cc2[nH]n[nH+]c2nc1N",
        "std_free_energy": 7.060753345489502,
        "relative_population": 0.34227026245737874
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N#Cc1cc2[nH]nnc2nc1[NH3+]",
        "std_free_energy": 8.22114086151123,
        "relative_population": 0.10725542615715486
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1cc2[n-]nnc2nc1N",
        "std_free_energy": -6.4377241134643555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]