[
  {
    "molid": "mol16915",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1[O-]",
        "std_free_energy": -2.557819128036499,
        "relative_population": 0.5226738953223494
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1O",
        "std_free_energy": -2.310603380203247,
        "relative_population": 0.4081937726600407
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4ccccc4)ccc23)c1O",
        "std_free_energy": -8.81884765625,
        "relative_population": 0.31509232727154207
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4ccccc4)ccc23)c1O",
        "std_free_energy": -8.701201438903809,
        "relative_population": 0.28012039166275055
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4ccccc4)ccc23)c1O",
        "std_free_energy": -8.950825691223145,
        "relative_population": 0.359546578449845
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]