[
  {
    "molid": "mol5746",
    "smiles": "Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([N+](=O)[O-])ccc1NN=C(N)c1ccccc1",
        "std_free_energy": -4.822421073913574,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([N+](=O)[O-])ccc1N[NH+]=C(N)c1ccccc1",
        "std_free_energy": -3.3827624320983887,
        "relative_population": 0.4147807217576602
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc([N+](=O)[O-])ccc1[NH2+]N=C(N)c1ccccc1",
        "std_free_energy": -3.726999044418335,
        "relative_population": 0.5852192782423398
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([N+](=O)[O-])ccc1[N-]N=C(N)c1ccccc1",
        "std_free_energy": 6.726946830749512,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]