[
  {
    "molid": "mol7097",
    "smiles": "CNc1nc(C)ncc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)ncc1N",
        "std_free_energy": -5.185291767120361,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]cc1N",
        "std_free_energy": -3.1970748901367188,
        "relative_population": 0.21777680743072145
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)ncc1N",
        "std_free_energy": -3.4000673294067383,
        "relative_population": 0.26679035386876176
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)ncc1N",
        "std_free_energy": -3.2344512939453125,
        "relative_population": 0.22607055097486367
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(C)ncc1[NH3+]",
        "std_free_energy": -3.481283664703369,
        "relative_population": 0.2893622877256531
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]