[
  {
    "molid": "mol7101",
    "smiles": "CC(=O)Nc1c(C)ncnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1c(C)ncnc1N",
        "std_free_energy": -6.8467512130737305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1c(C)nc[nH+]c1N",
        "std_free_energy": -1.0295450687408447,
        "relative_population": 0.34443943604544625
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1c(N)nc[nH+]c1C",
        "std_free_energy": -1.359402060508728,
        "relative_population": 0.47903576676842946
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)Nc1c(C)ncnc1[NH3+]",
        "std_free_energy": -0.3610881567001343,
        "relative_population": 0.17652479718612427
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]