[
  {
    "molid": "mol18915",
    "smiles": "COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1",
        "std_free_energy": -4.065495014190674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4[nH+]3)cnc2c1",
        "std_free_energy": -4.408444404602051,
        "relative_population": 0.05421964112775362
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)c[nH+]c2c1",
        "std_free_energy": -5.550182819366455,
        "relative_population": 0.16982723235051797
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CC[NH2+]C[C@@H]5F)c4n3)cnc2c1",
        "std_free_energy": -7.069493293762207,
        "relative_population": 0.7759531265217284
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]