[
  {
    "molid": "mol25848",
    "smiles": "CC(C)NC1=NC(ON2C(=O)CCC2=O)NC(NC2CC2)=N1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=N1",
        "std_free_energy": -3.7696261405944824,
        "relative_population": 0.059560065262928986
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)NC1=N[C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=[NH+]1",
        "std_free_energy": -6.518333435058594,
        "relative_population": 0.9304725710768954
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC(C)NC1=[NH+][C@H](ON2C(=O)CCC2=O)NC(NC2CC2)=[NH+]1",
        "std_free_energy": 8.30128002166748,
        "relative_population": 0.9998870839748406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]