[
  {
    "molid": "mol25314",
    "smiles": "Cc1n[nH]c([N+](=O)[O-])n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1n[nH]c([N+](=O)[O-])n1",
        "std_free_energy": -4.650774002075195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH]c([N+](=O)[O-])[nH+]1",
        "std_free_energy": 10.075339317321777,
        "relative_population": 0.5958492642821727
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([N+](=O)[O-])[nH][nH+]1",
        "std_free_energy": 10.463539123535156,
        "relative_population": 0.4041507357178273
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1n[n-]c([N+](=O)[O-])n1",
        "std_free_energy": -6.877084255218506,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -2.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]