[
  {
    "molid": "mol16647",
    "smiles": "Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Fc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1",
        "std_free_energy": -5.8416032791137695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Fc1cccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1",
        "std_free_energy": -8.885037422180176,
        "relative_population": 0.6597554051036078
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Fc1cccc(CC[NH+]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1",
        "std_free_energy": -8.212689399719238,
        "relative_population": 0.3368107316882997
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]