[
  {
    "molid": "mol17454",
    "smiles": "Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314",
        "std_free_energy": -3.6508541107177734,
        "relative_population": 0.559722876054955
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314",
        "std_free_energy": -3.4108166694641113,
        "relative_population": 0.4402771239450451
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314",
        "std_free_energy": -9.213037490844727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]