[
  {
    "molid": "mol7044",
    "smiles": "CN(C)c1nc(N)nc(O)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1nc(N)nc(O)c1[N+](=O)[O-]",
        "std_free_energy": -6.667227745056152,
        "relative_population": 0.9999664391793482
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc([NH3+])nc(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.762496948242188,
        "relative_population": 0.1753522968492102
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc(N)[nH+]c(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.049574851989746,
        "relative_population": 0.3577087727512947
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]c(N)nc(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.805200576782227,
        "relative_population": 0.16802175189973534
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc(N)nc(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.623639106750488,
        "relative_population": 0.20147290717658276
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc(N)nc([O-])c1[N+](=O)[O-]",
        "std_free_energy": -5.064096450805664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]