[
  {
    "molid": "mol7098",
    "smiles": "CNc1ncnc(C)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(C)c1N",
        "std_free_energy": -5.349618911743164,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(C)c1N",
        "std_free_energy": -3.0460216999053955,
        "relative_population": 0.2890018687267283
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc(C)c1[NH3+]",
        "std_free_energy": -2.840909719467163,
        "relative_population": 0.23540823420286372
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc(C)c1N",
        "std_free_energy": -2.8883042335510254,
        "relative_population": 0.24683391163485705
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc(C)c1N",
        "std_free_energy": -2.812244415283203,
        "relative_population": 0.22875598543555087
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]