[
  {
    "molid": "mol16450",
    "smiles": "Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCCN4)ccc3[nH+]c-2n(C)c2ccccc12",
        "std_free_energy": -7.427097320556641,
        "relative_population": 0.3042703602778141
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCC[NH2+]4)ccc3nc-2n(C)c2ccccc12",
        "std_free_energy": -8.254141807556152,
        "relative_population": 0.6957296397221859
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c2c3cc(NC(=O)CNC(=O)[C@@H]4CCC[NH2+]4)ccc3[nH+]c-2n(C)c2ccccc12",
        "std_free_energy": -4.168496131896973,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]