[
  {
    "molid": "mol18774",
    "smiles": "Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1",
        "std_free_energy": -7.089000225067139,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc([NH2+]CCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1",
        "std_free_energy": -3.2379467487335205,
        "relative_population": 0.7938703550624951
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2N)c1",
        "std_free_energy": -1.4837437868118286,
        "relative_population": 0.13737538361914983
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc(NCCc2ccc3c(c2)CCC3)c(=O)n1CC(=O)NCc1ccc2c(ccn2[NH3+])c1",
        "std_free_energy": -0.7915652990341187,
        "relative_population": 0.06875426131835505
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]