[
  {
    "molid": "mol17545",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3nc12",
        "std_free_energy": -8.291900634765625,
        "relative_population": 0.4186865804676792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3[nH+]c12",
        "std_free_energy": -7.66787052154541,
        "relative_population": 0.2243242408037999
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cc(F)ccc3nc12",
        "std_free_energy": -8.13248348236084,
        "relative_population": 0.3569891787285208
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cc(F)ccc3[nH+]c12",
        "std_free_energy": -10.03851318359375,
        "relative_population": 0.7259985910195007
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cc(F)ccc3nc12",
        "std_free_energy": -9.064098358154297,
        "relative_population": 0.2740014089803693
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]