[
  {
    "molid": "mol2280",
    "smiles": "CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1N2",
        "std_free_energy": -4.338644504547119,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)N1CCC2(CC1)N=C(N)c1sccc1[NH2+]2",
        "std_free_energy": -5.730635166168213,
        "relative_population": 0.16041753884795312
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)N1CCC2(CC1)Nc1ccsc1C(N)=[NH+]2",
        "std_free_energy": -7.3857598304748535,
        "relative_population": 0.8395824611520469
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]