[
  {
    "molid": "mol34835",
    "smiles": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12",
        "std_free_energy": -8.214794158935547,
        "relative_population": 0.9571766931113481
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12",
        "std_free_energy": -2.4436511993408203,
        "relative_population": 0.7303886680982974
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H]([OH2+])c1ccnc2ccc(OC)cc12",
        "std_free_energy": -1.4459902048110962,
        "relative_population": 0.2693241896557784
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]