[
  {
    "molid": "mol4099",
    "smiles": "CNc1cc(N)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(N)ncn1",
        "std_free_energy": -6.392666339874268,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(N)[nH+]cn1",
        "std_free_energy": -3.9791476726531982,
        "relative_population": 0.1989326048586666
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(N)ncn1",
        "std_free_energy": -4.394331455230713,
        "relative_population": 0.3013130871751484
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc([NH3+])ncn1",
        "std_free_energy": -4.419217586517334,
        "relative_population": 0.3089056875966484
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1cc(N)nc[nH+]1",
        "std_free_energy": -3.937662124633789,
        "relative_population": 0.19084862036953673
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]