[
  {
    "molid": "mol16277",
    "smiles": "CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)N2",
        "std_free_energy": -4.917272090911865,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCOCC1)[NH2+]2",
        "std_free_energy": -1.0773297548294067,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]