[
  {
    "molid": "mol25849",
    "smiles": "CC(C)NC1=NC(ON2CCCCC2=O)NC(NC2CC2)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC1=N[C@@H](ON2CCCCC2=O)NC(NC2CC2)=N1",
        "std_free_energy": -3.154365301132202,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)NC1=N[C@@H](ON2CCCCC2=O)NC(NC2CC2)=[NH+]1",
        "std_free_energy": -7.504078388214111,
        "relative_population": 0.8592387919431692
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NC1=[NH+][C@@H](ON2CCCCC2=O)NC(NC2CC2)=N1",
        "std_free_energy": -5.358054161071777,
        "relative_population": 0.10048642507575338
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]