[
  {
    "molid": "mol2898",
    "smiles": "Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1",
        "std_free_energy": -6.673856735229492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1",
        "std_free_energy": -1.8707877397537231,
        "relative_population": 0.2765982350973285
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH+]2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1",
        "std_free_energy": -2.832186460494995,
        "relative_population": 0.7234017649026715
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]