[
  {
    "molid": "mol18999",
    "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -3.412661075592041,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1CNc1cc[nH+]c2cc(Cl)ccc12",
        "std_free_energy": -8.356595993041992,
        "relative_population": 0.3500588490707393
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccc([NH+](C)C)cc1)Cc1ccccc1CNc1ccnc2cc(Cl)ccc12",
        "std_free_energy": -7.380105972290039,
        "relative_population": 0.1318429260417665
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2ccccc2CNc2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -8.006937980651855,
        "relative_population": 0.24676667835859808
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(Cc1ccc(N(C)C)cc1)Cc1ccccc1C[NH2+]c1ccnc2cc(Cl)ccc12",
        "std_free_energy": -8.101836204528809,
        "relative_population": 0.271331546528896
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2ccccc2C[NH2+]c2ccnc3cc(Cl)ccc23)cc1",
        "std_free_energy": -10.575493812561035,
        "relative_population": 0.25284866861256805
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2ccccc2CNc2cc[nH+]c3cc(Cl)ccc23)cc1",
        "std_free_energy": -11.644759178161621,
        "relative_population": 0.7366084883171857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]