[
  {
    "molid": "mol19668",
    "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -3.962735891342163,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CC[NH+](C)CC1",
        "std_free_energy": -8.294261932373047,
        "relative_population": 0.7895909811987004
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -6.171306610107422,
        "relative_population": 0.09449621150491098
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -5.75832462310791,
        "relative_population": 0.06252570528833874
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCN(C)CC1",
        "std_free_energy": -5.600316047668457,
        "relative_population": 0.05338710200804974
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]