[
  {
    "molid": "mol7183",
    "smiles": "CC(C)(C)Nc1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Nc1ccncn1",
        "std_free_energy": -4.9892377853393555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1ccnc[nH+]1",
        "std_free_energy": -2.931455373764038,
        "relative_population": 0.2260284320509328
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]c1ccncn1",
        "std_free_energy": -3.802481174468994,
        "relative_population": 0.5400634310674033
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1cc[nH+]cn1",
        "std_free_energy": -2.9657230377197266,
        "relative_population": 0.23390813688166393
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]