[
  {
    "molid": "mol20373",
    "smiles": "C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CC(C)(C)[NH+]1CCC(CC(=O)N[O-])(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1",
        "std_free_energy": -2.640368700027466,
        "relative_population": 0.06342877674274207
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1",
        "std_free_energy": -5.3304924964904785,
        "relative_population": 0.9345278670879253
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)[nH+]c4ccccc34)cc2)CC1",
        "std_free_energy": -4.32459020614624,
        "relative_population": 0.07142850397184591
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C#CC(C)(C)[NH+]1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1",
        "std_free_energy": -6.888892650604248,
        "relative_population": 0.9279700415292912
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]