[
  {
    "molid": "mol17806",
    "smiles": "CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1",
        "std_free_energy": -3.975278615951538,
        "relative_population": 0.11529200236668691
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc([NH+]3CCC4(CCc5ccccc54)CC3)s2)cc1",
        "std_free_energy": -6.013068199157715,
        "relative_population": 0.8847079976333131
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC#C[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(N3CCC4(CCc5ccccc54)CC3)s2)cc1",
        "std_free_energy": -8.428415298461914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]