[
  {
    "molid": "mol14402",
    "smiles": "COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC",
        "std_free_energy": -3.2955679893493652,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(N)cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)c1OC",
        "std_free_energy": -9.122983932495117,
        "relative_population": 0.9239970501364536
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH3+])cc(C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1OC",
        "std_free_energy": -6.625047206878662,
        "relative_population": 0.07600294986354628
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.06999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]