[
  {
    "molid": "mol4100",
    "smiles": "CNc1ncnc(N)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(N)c1[N+](=O)[O-]",
        "std_free_energy": -7.666655540466309,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc(N)c1[N+](=O)[O-]",
        "std_free_energy": 4.018778324127197,
        "relative_population": 0.24204340864881174
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncnc([NH3+])c1[N+](=O)[O-]",
        "std_free_energy": 4.253375053405762,
        "relative_population": 0.19142964563007514
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(N)c1[N+](=O)[O-]",
        "std_free_energy": 3.7010695934295654,
        "relative_population": 0.332561835871322
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc(N)c1[N+](=O)[O-]",
        "std_free_energy": 4.052723407745361,
        "relative_population": 0.23396510984979108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]