[
  {
    "molid": "mol6377",
    "smiles": "CNc1ccncc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccncc1N",
        "std_free_energy": -3.979674816131592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccncc1[NH3+]",
        "std_free_energy": -8.85888385772705,
        "relative_population": 0.2689438595680361
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccncc1N",
        "std_free_energy": -8.912763595581055,
        "relative_population": 0.2838319663242371
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc[nH+]cc1N",
        "std_free_energy": -9.367441177368164,
        "relative_population": 0.44722417410772686
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]c1ccncc1[NH3+]",
        "std_free_energy": 3.2501282691955566,
        "relative_population": 0.8318938926648377
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CNc1cc[nH+]cc1[NH3+]",
        "std_free_energy": 4.8538007736206055,
        "relative_population": 0.16734079060654833
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]