[
  {
    "molid": "mol29671",
    "smiles": "N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]",
        "std_free_energy": -6.30670166015625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH2+]=C1N(Cc2ccc(Cl)nc2)CCN1[N+](=O)[O-]",
        "std_free_energy": -2.5846879482269287,
        "relative_population": 0.8332874865602385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]",
        "std_free_energy": -0.975580096244812,
        "relative_population": 0.1667125134397615
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C1N(Cc2ccc(Cl)[nH+]c2)CCN1[N+](=O)[O-]",
        "std_free_energy": 12.247702598571777,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]