[
  {
    "molid": "mol16765",
    "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CC[NH+]3C)[C@H]1O5",
        "std_free_energy": -2.538085699081421,
        "relative_population": 0.16511964360560252
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5",
        "std_free_energy": -4.158703804016113,
        "relative_population": 0.8348803563943975
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5",
        "std_free_energy": -8.280228614807129,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc([O-])c5c4[C@@]2(CCN3C)[C@H]1O5",
        "std_free_energy": 2.9877099990844727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]