[
  {
    "molid": "mol20385",
    "smiles": "CCN(CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ccc(C)c2nc(-c3c(OC)cc(COC)cc3OC)c(C)cc12",
        "std_free_energy": -4.159208297729492,
        "relative_population": 0.724611298386027
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc(C)c2[nH+]c(-c3c(OC)cc(COC)cc3OC)c(C)cc12",
        "std_free_energy": -3.1917564868927,
        "relative_population": 0.2753887016139729
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1ccc(C)c2[nH+]c(-c3c(OC)cc(COC)cc3OC)c(C)cc12",
        "std_free_energy": 7.376882553100586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]