[
  {
    "molid": "mol2901",
    "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -6.756802558898926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -2.2251129150390625,
        "relative_population": 0.6436986978938526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -1.6336588859558105,
        "relative_population": 0.35630130210614736
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]