[
  {
    "molid": "mol7602",
    "smiles": "NNc1nc(=O)c(Cc2ccccc2)n[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1nc(=O)c(Cc2ccccc2)n[nH]1",
        "std_free_energy": -6.085056304931641,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1nc(=O)c(Cc2ccccc2)n[nH]1",
        "std_free_energy": 0.22053325176239014,
        "relative_population": 0.07723953769007726
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1[nH]nc(Cc2ccccc2)c(=O)[nH+]1",
        "std_free_energy": -1.5641103982925415,
        "relative_population": 0.4601511959052642
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NNc1nc(=O)c(Cc2ccccc2)[nH+][nH]1",
        "std_free_energy": -1.1577847003936768,
        "relative_population": 0.30650357655493965
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N[NH2+]c1nc(=O)c(Cc2ccccc2)n[nH]1",
        "std_free_energy": -0.48308855295181274,
        "relative_population": 0.15610568984971887
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNc1nc(=O)c(Cc2ccccc2)n[n-]1",
        "std_free_energy": -1.805683970451355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]