[
  {
    "molid": "mol17298",
    "smiles": "Cc1nc2ccccc2n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -4.040892601013184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -7.019942760467529,
        "relative_population": 0.17173860765065968
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -8.593297958374023,
        "relative_population": 0.8282613923493404
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]