[
  {
    "molid": "mol2662",
    "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
        "std_free_energy": -1.873123049736023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1",
        "std_free_energy": -7.801851749420166,
        "relative_population": 0.36964534306562286
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -8.084794998168945,
        "relative_population": 0.4905304038199417
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)CN3)c2n1",
        "std_free_energy": -6.18412446975708,
        "relative_population": 0.0733187763773344
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -4.623814105987549,
        "relative_population": 0.07130960409384632
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -7.132248878479004,
        "relative_population": 0.8760873412714139
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]