[
  {
    "molid": "mol18315",
    "smiles": "NCCNC(=O)c1cccc2c(N)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNC(=O)c1cccc2c(N)c3ccccc3nc12",
        "std_free_energy": -3.546848773956299,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCNC(=O)c1cccc2c(N)c3ccccc3[nH+]c12",
        "std_free_energy": -7.722458839416504,
        "relative_population": 0.18176874372581753
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2nc2c(C(=O)NCC[NH3+])cccc12",
        "std_free_energy": -8.66347599029541,
        "relative_population": 0.4657981524965968
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCNC(=O)c1cccc2c([NH3+])c3ccccc3nc12",
        "std_free_energy": -8.384584426879883,
        "relative_population": 0.35243310377758574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]