[
  {
    "molid": "mol18914",
    "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": -4.395076274871826,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CC[NH2+]C[C@H]5F)c4n3)cnc2c1",
        "std_free_energy": -7.132720470428467,
        "relative_population": 0.7921339070642901
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)c[nH+]c2c1",
        "std_free_energy": -5.520785808563232,
        "relative_population": 0.15803172282286893
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]