[
  {
    "molid": "mol7410",
    "smiles": "CNc1nc(N(C)C)ncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N(C)C)ncc1[N+](=O)[O-]",
        "std_free_energy": -7.55755090713501,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc([NH+](C)C)ncc1[N+](=O)[O-]",
        "std_free_energy": 0.9813081622123718,
        "relative_population": 0.5780924631346989
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N(C)C)ncc1[N+](=O)[O-]",
        "std_free_energy": 1.9288456439971924,
        "relative_population": 0.2241232995677382
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(N(C)C)[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": 2.252211570739746,
        "relative_population": 0.16220004484684666
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]