[
  {
    "molid": "mol2670",
    "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1",
        "std_free_energy": -5.206015110015869,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1",
        "std_free_energy": -7.701591968536377,
        "relative_population": 0.9415750753133485
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)NC(=O)[CH-]O5)CN3C(=O)OC(C)(C)C)c2n1",
        "std_free_energy": 3.9481728076934814,
        "relative_population": 0.7334198237134708
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NCc4ccc5c(n4)[N-]C(=O)CO5)CN3C(=O)OC(C)(C)C)c2n1",
        "std_free_energy": 4.960216045379639,
        "relative_population": 0.26658017628652925
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]