[
  {
    "molid": "mol17991",
    "smiles": "CN(C)CCNC(=O)c1cccc2nc3ccccc3nc12",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2nc3ccccc3[nH+]c12",
        "std_free_energy": 2.2862155437469482,
        "relative_population": 0.4129818535647265
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3nc12",
        "std_free_energy": 2.011765241622925,
        "relative_population": 0.5434044879741128
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2[nH+]c3ccccc3[nH+]c12",
        "std_free_energy": 15.586959838867188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.84,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]