[
  {
    "molid": "mol2839",
    "smiles": "COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1",
        "std_free_energy": -6.864809036254883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)[nH+]5)CC4)C3=O)c2c1",
        "std_free_energy": -0.7966184020042419,
        "relative_population": 0.18100243029925184
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1ccc2[nH]cc(CN3CCCC4(CC[NH+](c5nc(C)cc(C)n5)CC4)C3=O)c2c1",
        "std_free_energy": -2.3061890602111816,
        "relative_population": 0.8189975697007482
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]