[
  {
    "molid": "mol2671",
    "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1",
        "std_free_energy": -2.3153457641601562,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1",
        "std_free_energy": -8.263422012329102,
        "relative_population": 0.45382273328725914
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3)c2n1",
        "std_free_energy": -8.391087532043457,
        "relative_population": 0.5156210962719534
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@@H]3CC[C@@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH2+]3)c2n1",
        "std_free_energy": -7.336978912353516,
        "relative_population": 0.994357528467766
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]