[
  {
    "molid": "mol17759",
    "smiles": "CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)[nH+]c12",
        "std_free_energy": -6.107357501983643,
        "relative_population": 0.06745091831267198
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)nc12",
        "std_free_energy": -8.733879089355469,
        "relative_population": 0.932549081687328
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2[nH]c(-c3ccccc3)[nH+]c12",
        "std_free_energy": -1.1455206871032715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]