[
  {
    "molid": "mol11076",
    "smiles": "CN(C)c1ccc(C(=O)NN)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(C(=O)NN)cc1",
        "std_free_energy": -7.585875511169434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C(=O)N[NH3+])cc1",
        "std_free_energy": -0.9607043862342834,
        "relative_population": 0.592093015987676
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(C(=O)NN)cc1",
        "std_free_energy": -0.5880798101425171,
        "relative_population": 0.407906984012324
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc(C(=O)N[NH3+])cc1",
        "std_free_energy": 8.728055953979492,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc(C(=O)[N-]N)cc1",
        "std_free_energy": 6.798157691955566,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]