[
  {
    "molid": "mol2845",
    "smiles": "COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2",
        "std_free_energy": -2.580355167388916,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3[nH+]1)CC2",
        "std_free_energy": -9.351357460021973,
        "relative_population": 0.5048850099150748
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)C[NH+](c1cc(N)c3cc(OC)c(OC)cc3n1)CC2",
        "std_free_energy": -8.294637680053711,
        "relative_population": 0.17549506454158947
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)CN(c1cc([NH3+])c3cc(OC)c(OC)cc3n1)CC2",
        "std_free_energy": -8.894159317016602,
        "relative_population": 0.31961992554333574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]