[
  {
    "molid": "mol7266",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.419909477233887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.899128437042236,
        "relative_population": 0.48508283608852587
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.237484455108643,
        "relative_population": 0.2503038776878966
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -4.228793621063232,
        "relative_population": 0.09128485174121577
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1",
        "std_free_energy": -4.869997024536133,
        "relative_population": 0.1733284344823618
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1[nH+]c([NH3+])nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": 10.914113998413086,
        "relative_population": 0.14700605447220885
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCc1nc([NH3+])[nH+]c(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": 9.275056838989258,
        "relative_population": 0.7571269434962385
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCc1[nH+]c(N)[nH+]c(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": 11.415790557861328,
        "relative_population": 0.0890143162349083
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.175,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]