[
  {
    "molid": "mol17559",
    "smiles": "COc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2c([NH3+])c3cccc(C(=O)NCCN(C)C)c3nc12",
        "std_free_energy": -8.434085845947266,
        "relative_population": 0.44719112563670754
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3[nH+]c12",
        "std_free_energy": -7.577709197998047,
        "relative_population": 0.18992123420873225
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc2c(N)c3cccc(C(=O)NCC[NH+](C)C)c3nc12",
        "std_free_energy": -8.22519302368164,
        "relative_population": 0.3628876401545603
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cccc2c([NH3+])c3cccc(C(=O)NCC[NH+](C)C)c3nc12",
        "std_free_energy": -10.2265043258667,
        "relative_population": 0.4569753148272689
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cccc2c(N)c3cccc(C(=O)NCC[NH+](C)C)c3[nH+]c12",
        "std_free_energy": -10.399029731750488,
        "relative_population": 0.5430246851727039
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]