[
  {
    "molid": "mol2633",
    "smiles": "COC(=O)c1cnc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)c1c[nH+]c(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1",
        "std_free_energy": 3.687197208404541,
        "relative_population": 0.2587364026003849
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)c1cnc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1",
        "std_free_energy": 2.634650707244873,
        "relative_population": 0.7412635973996151
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)c1c[nH+]c([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)s1",
        "std_free_energy": 11.389114379882812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]