[
  {
    "molid": "mol29566",
    "smiles": "COc1cc2c(cc1O)C(C)NCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(cc1O)[C@H](C)NCC2",
        "std_free_energy": -2.0771117210388184,
        "relative_population": 0.32909949559937635
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc2c(cc1[O-])[C@H](C)[NH2+]CC2",
        "std_free_energy": -2.789372444152832,
        "relative_population": 0.6709005044006237
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1O)[C@H](C)[NH2+]CC2",
        "std_free_energy": -9.841501235961914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]