[
  {
    "molid": "mol7022",
    "smiles": "CNc1nc(Cl)nc(C)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(Cl)nc(C)c1N",
        "std_free_energy": -7.303708076477051,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(Cl)[nH+]c(C)c1N",
        "std_free_energy": 1.9657727479934692,
        "relative_population": 0.27279171323152684
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1[nH+]c(Cl)nc(C)c1N",
        "std_free_energy": 2.556051254272461,
        "relative_population": 0.15117378098298595
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(Cl)nc(C)c1N",
        "std_free_energy": 2.1490426063537598,
        "relative_population": 0.22711095586777033
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(Cl)nc(C)c1[NH3+]",
        "std_free_energy": 1.7196284532546997,
        "relative_population": 0.34892354991771685
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]