[
  {
    "molid": "mol16158",
    "smiles": "CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12",
        "std_free_energy": -5.529427528381348,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)c1cc(C)[nH+]c2c(-c3cnc(N(C)C)cc3C)c(C)nn12",
        "std_free_energy": -4.867812156677246,
        "relative_population": 0.1795023421369805
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCN(CCC)c1cc(C)nc2c(-c3c[nH+]c(N(C)C)cc3C)c(C)nn12",
        "std_free_energy": -5.154297828674316,
        "relative_population": 0.23905028515934093
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12",
        "std_free_energy": -5.649148941040039,
        "relative_population": 0.3921031881877063
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCN(CCC)c1cc(C)nc2c(-c3cnc([NH+](C)C)cc3C)c(C)nn12",
        "std_free_energy": -4.682896137237549,
        "relative_population": 0.14919769469141933
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]