[
  {
    "molid": "mol18997",
    "smiles": "CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1",
        "std_free_energy": -3.5265707969665527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccc(CNc2ccnc3cc(Cl)ccc23)cc1)Cc1ccc([NH+](C)C)cc1",
        "std_free_energy": -7.516676425933838,
        "relative_population": 0.11762537885274038
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(Cc1ccc(C[NH2+]c2ccnc3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1",
        "std_free_energy": -8.562087059020996,
        "relative_population": 0.33459319540502014
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1)Cc1ccc(N(C)C)cc1",
        "std_free_energy": -8.399909973144531,
        "relative_population": 0.2845014544806268
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2ccc(CNc3ccnc4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -8.322389602661133,
        "relative_population": 0.2632799712616127
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2ccc(CNc3cc[nH+]c4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -11.892635345458984,
        "relative_population": 0.7034757203733009
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CN(C)c1ccc(C[NH+](C)Cc2ccc(C[NH2+]c3ccnc4cc(Cl)ccc34)cc2)cc1",
        "std_free_energy": -11.000545501708984,
        "relative_population": 0.28828325456544035
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]