[
  {
    "molid": "mol17555",
    "smiles": "COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3c(C(=O)NCC[NH+](C)C)cccc3c(N)c2c1",
        "std_free_energy": -8.075580596923828,
        "relative_population": 0.32527895254560024
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3c(C(=O)NCCN(C)C)cccc3c(N)c2c1",
        "std_free_energy": -7.767683982849121,
        "relative_population": 0.2390772007916647
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3c([NH3+])c2c1",
        "std_free_energy": -8.367722511291504,
        "relative_population": 0.4356438466627349
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]c3c(C(=O)NCC[NH+](C)C)cccc3c(N)c2c1",
        "std_free_energy": -10.648194313049316,
        "relative_population": 0.6530521547336697
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2nc3c(C(=O)NCC[NH+](C)C)cccc3c([NH3+])c2c1",
        "std_free_energy": -10.015711784362793,
        "relative_population": 0.34694784526630773
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]