[
  {
    "molid": "mol28053",
    "smiles": "CN(C)C(=Nc1ccccn1)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=Nc1ccccn1)N(C)C",
        "std_free_energy": -1.4192131757736206,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=[NH+]c1ccccn1)N(C)C",
        "std_free_energy": -9.424318313598633,
        "relative_population": 0.7996914421663373
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)C(=Nc1cccc[nH+]1)N(C)C",
        "std_free_energy": -8.03995132446289,
        "relative_population": 0.20030855783366272
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]