[
  {
    "molid": "mol19862",
    "smiles": "Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12",
        "std_free_energy": -3.769376277923584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12",
        "std_free_energy": -7.213274955749512,
        "relative_population": 0.10611043768660562
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N2CC[C@H]([NH+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12",
        "std_free_energy": -9.183073997497559,
        "relative_population": 0.7607307302079745
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc([NH+]2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cccc2ccccc12",
        "std_free_energy": -7.440337181091309,
        "relative_population": 0.13315883210541993
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]