[
  {
    "molid": "mol16545",
    "smiles": "C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=C(C)[C@@H]1CC[C@]2(C[NH2+]CCC[NH+]3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12",
        "std_free_energy": -9.50060749053955,
        "relative_population": 0.9846703160350538
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=C(C)[C@@H]1CC[C@]2(C[NH2+]CCC[NH+]3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12",
        "std_free_energy": -2.8490915298461914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]