[
  {
    "molid": "mol2902",
    "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -6.65971565246582,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4[nH+]n(C)cc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -0.23843538761138916,
        "relative_population": 0.06594492315194811
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -1.9495267868041992,
        "relative_population": 0.3650050887019346
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -2.3935837745666504,
        "relative_population": 0.5690499881461172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]