[
  {
    "molid": "mol19659",
    "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1",
        "std_free_energy": -5.590821266174316,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1",
        "std_free_energy": -6.793524742126465,
        "relative_population": 0.906139549267834
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc2ncnc([NH2+]c3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1",
        "std_free_energy": -0.7242953777313232,
        "relative_population": 0.21723692529115818
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cc2[nH+]cnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1",
        "std_free_energy": -1.277281641960144,
        "relative_population": 0.37765264470139875
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cc2nc[nH+]c(Nc3ccc(F)c(Cl)c3)c2cc1OCCC[NH+]1CCOCC1",
        "std_free_energy": -1.3472915887832642,
        "relative_population": 0.4050395799515633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]