[
  {
    "molid": "mol18777",
    "smiles": "Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": -7.135805130004883,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c([NH-])noc2c1",
        "std_free_energy": 9.119589805603027,
        "relative_population": 0.07344713446777534
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cnc(NCC2(c3ccccc3)CCC2)c(=O)n1CC(=O)[N-]Cc1ccc2c(N)noc2c1",
        "std_free_energy": 7.610903739929199,
        "relative_population": 0.332038841372727
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1cnc([N-]CC2(c3ccccc3)CCC2)c(=O)n1CC(=O)NCc1ccc2c(N)noc2c1",
        "std_free_energy": 7.028411388397217,
        "relative_population": 0.5945140241594977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]