[
  {
    "molid": "mol7638",
    "smiles": "NCc1nnn(Cc2ccccc2)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCc1nnn(Cc2ccccc2)c1N",
        "std_free_energy": -6.676807403564453,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c(C[NH3+])nnn1Cc1ccccc1",
        "std_free_energy": -6.150150775909424,
        "relative_population": 0.9982923803487422
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]Cc1nnn(Cc2ccccc2)c1[NH3+]",
        "std_free_energy": 6.551255226135254,
        "relative_population": 0.7918872156092548
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Nc1c(C[NH3+])[nH+]nn1Cc1ccccc1",
        "std_free_energy": 8.086159706115723,
        "relative_population": 0.17063290544762671
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]