[
  {
    "molid": "mol2650",
    "smiles": "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -2.8266072273254395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -7.490108013153076,
        "relative_population": 0.5029177909626137
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -7.219275951385498,
        "relative_population": 0.38359781905432655
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1",
        "std_free_energy": -6.001346588134766,
        "relative_population": 0.11348438998305982
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2ccc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1",
        "std_free_energy": -7.0689592361450195,
        "relative_population": 0.8941845553321472
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2c1",
        "std_free_energy": -4.730174541473389,
        "relative_population": 0.0862394299354392
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]