[
  {
    "molid": "mol15654",
    "smiles": "CC1CNCc2ccccc2OCCOc2ccccc2CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1CNCc2ccccc2OCCOc2ccccc2CN1",
        "std_free_energy": -1.52924644947052,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]1CNCc2ccccc2OCCOc2ccccc2C[NH2+]1",
        "std_free_energy": -7.8845391273498535,
        "relative_population": 0.5057165515888634
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2CN1",
        "std_free_energy": -7.8616719245910645,
        "relative_population": 0.4942834484111366
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]1C[NH2+]Cc2ccccc2OCCOc2ccccc2C[NH2+]1",
        "std_free_energy": -8.15854263305664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]