[
  {
    "molid": "mol2922",
    "smiles": "Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -7.427011013031006,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -0.5696226358413696,
        "relative_population": 0.15223107600976116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)[nH+]1",
        "std_free_energy": -0.6623702645301819,
        "relative_population": 0.16702562304442486
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccnc([NH+]2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1",
        "std_free_energy": -2.067408323287964,
        "relative_population": 0.6807433009458139
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]