[
  {
    "molid": "mol16557",
    "smiles": "COC(=O)CCCNC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C",
    "microspecies": [
      {
        "id": "1_2",
        "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)CN(C)C)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -8.560873031616211,
        "relative_population": 0.9643462136974792
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)CCC[NH2+]C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[NH+](C)C)CC[C@]4(C)[C@H]3CC[C@]12C",
        "std_free_energy": -8.465652465820312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]