[
  {
    "molid": "mol16860",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-]",
        "std_free_energy": -2.4653537273406982,
        "relative_population": 0.2139493192925406
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      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O",
        "std_free_energy": -2.254918098449707,
        "relative_population": 0.1733484156257522
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1[O-]",
        "std_free_energy": -3.4855990409851074,
        "relative_population": 0.5934687001298187
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Oc4ccc(Cl)cc4)ccc23)c1O",
        "std_free_energy": -8.388866424560547,
        "relative_population": 0.22323451102951772
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O",
        "std_free_energy": -9.103521347045898,
        "relative_population": 0.45617557137115516
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Oc4ccc(Cl)cc4)ccc23)c1O",
        "std_free_energy": -8.706908226013184,
        "relative_population": 0.306821037942737
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]