[
  {
    "molid": "mol7411",
    "smiles": "CNc1ncnc(N(C)C)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncnc(N(C)C)c1[N+](=O)[O-]",
        "std_free_energy": -7.5392069816589355,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc[nH+]c(N(C)C)c1[N+](=O)[O-]",
        "std_free_energy": 4.13100004196167,
        "relative_population": 0.23581481404764348
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]cnc(N(C)C)c1[N+](=O)[O-]",
        "std_free_energy": 3.9326024055480957,
        "relative_population": 0.2875637133027382
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ncnc([NH+](C)C)c1[N+](=O)[O-]",
        "std_free_energy": 4.084744930267334,
        "relative_population": 0.24697865662116528
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1ncnc(N(C)C)c1[N+](=O)[O-]",
        "std_free_energy": 4.157521724700928,
        "relative_population": 0.22964281602845305
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]