[
  {
    "molid": "mol21123",
    "smiles": "COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC[C@H](C)NC(=O)c1nc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]",
        "std_free_energy": -2.7761149406433105,
        "relative_population": 0.24753105923907937
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O",
        "std_free_energy": -3.886777400970459,
        "relative_population": 0.7515956849251174
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC[C@H](C)NC(=O)c1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)[O-]",
        "std_free_energy": -10.395852088928223,
        "relative_population": 0.9998780451794226
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]