[
  {
    "molid": "mol7269",
    "smiles": "Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.4385223388671875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -6.0962066650390625,
        "relative_population": 0.440078587766679
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.530503273010254,
        "relative_population": 0.2499472579725445
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -4.814065933227539,
        "relative_population": 0.12209660647254879
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.245043754577637,
        "relative_population": 0.18787754778822763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.26000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]