[
  {
    "molid": "mol2865",
    "smiles": "COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1",
        "std_free_energy": -6.609396934509277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH]cc(CN3CCCC4(CC[NH+](c5nc(C)cc(C)n5)CC4)C3=O)c2c1",
        "std_free_energy": -3.0379209518432617,
        "relative_population": 0.7241269927557273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)[nH+]5)CC4)C3=O)c2c1",
        "std_free_energy": -2.072894811630249,
        "relative_population": 0.2758730072442727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]