[
  {
    "molid": "mol16556",
    "smiles": "COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)CCC[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -10.552605628967285,
        "relative_population": 0.9999232171890159
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)CCC[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -5.288439750671387,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]