[
  {
    "molid": "mol2772",
    "smiles": "C=CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)[nH+]c(=O)n2C(C)C",
        "std_free_energy": -0.7606357932090759,
        "relative_population": 0.519905680120698
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC[NH2+]c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C",
        "std_free_energy": -0.6809709668159485,
        "relative_population": 0.48009431987930207
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=CC[NH2+]c1ccc2c(c1)c(-c1ccc(C(C)C)cc1)[nH+]c(=O)n2C(C)C",
        "std_free_energy": 12.304555892944336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Novartis"
      }
    ]
  }
]