[
  {
    "molid": "mol5229",
    "smiles": "COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5",
        "std_free_energy": -3.805004596710205,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[NH+]3C)[C@H]1O5",
        "std_free_energy": -7.43464469909668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.14999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]