[
  {
    "molid": "mol7601",
    "smiles": "Cc1nnc(N)nc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(N)nc1C",
        "std_free_energy": -8.000749588012695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nnc([NH3+])nc1C",
        "std_free_energy": -0.29826804995536804,
        "relative_population": 0.29886802900998344
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nnc(N)[nH+]c1C",
        "std_free_energy": -0.44932010769844055,
        "relative_population": 0.34760061377856305
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)n[nH+]c1C",
        "std_free_energy": 0.16973452270030975,
        "relative_population": 0.18716667476006288
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1n[nH+]c(N)nc1C",
        "std_free_energy": 0.28755179047584534,
        "relative_population": 0.16636468245139063
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]