[
  {
    "molid": "mol30199",
    "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3",
        "std_free_energy": -7.534703254699707,
        "relative_population": 0.534691650966903
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
        "std_free_energy": -7.3957133293151855,
        "relative_population": 0.46530834903309715
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[NH+](C)CC3",
        "std_free_energy": -9.995986938476562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]