[
  {
    "molid": "mol31657",
    "smiles": "Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)N(CC1CCC1)CC3",
        "std_free_energy": -3.023782253265381,
        "relative_population": 0.3998724580751149
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)[NH+](CC1CCC1)CC3",
        "std_free_energy": -3.429778814315796,
        "relative_population": 0.6001275419248852
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc2c(c1)[C@]13CCCC[C@]1(O)[C@H](C2)[NH+](CC1CCC1)CC3",
        "std_free_energy": -9.72265911102295,
        "relative_population": 0.9904411243441836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]