[
  {
    "molid": "mol7041",
    "smiles": "CN(C)c1nccc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nccc(N)n1",
        "std_free_energy": -4.967922210693359,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1nccc(N)n1",
        "std_free_energy": -5.501349449157715,
        "relative_population": 0.1840161823362758
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nccc(N)[nH+]1",
        "std_free_energy": -5.355710029602051,
        "relative_population": 0.15907635095766212
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nccc([NH3+])n1",
        "std_free_energy": -6.217062473297119,
        "relative_population": 0.3764317385014134
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)cc[nH+]1",
        "std_free_energy": -5.9228129386901855,
        "relative_population": 0.28047572820464856
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]