[
  {
    "molid": "mol8069",
    "smiles": "NC1=Nc2nccnc2C(C[N+](=O)[O-])N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2nccnc2[C@@H](C[N+](=O)[O-])N1",
        "std_free_energy": -5.386963367462158,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=Nc2[nH+]ccnc2[C@@H](C[N+](=O)[O-])N1",
        "std_free_energy": -3.7902872562408447,
        "relative_population": 0.08282303301368436
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=Nc2ncc[nH+]c2[C@@H](C[N+](=O)[O-])N1",
        "std_free_energy": -4.816956043243408,
        "relative_population": 0.23122123655780086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=[NH+]c2nccnc2[C@@H](C[N+](=O)[O-])N1",
        "std_free_energy": -5.904394149780273,
        "relative_population": 0.6859557304285147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]