[
  {
    "molid": "mol7617",
    "smiles": "CCN(CC)c1nc(Cl)nc(NC(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(Cl)nc(NC(C)C)n1",
        "std_free_energy": -7.29088020324707,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(Cl)nc([NH2+]C(C)C)n1",
        "std_free_energy": 6.2274861335754395,
        "relative_population": 0.20671436005879487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(Cl)[nH+]c(NC(C)C)n1",
        "std_free_energy": 6.466226577758789,
        "relative_population": 0.16281221688456382
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(NC(C)C)nc(Cl)[nH+]1",
        "std_free_energy": 6.171452522277832,
        "relative_population": 0.21862797663977274
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nc(Cl)nc(NC(C)C)n1",
        "std_free_energy": 5.86039400100708,
        "relative_population": 0.29839856812014
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(Cl)nc(NC(C)C)[nH+]1",
        "std_free_energy": 6.827489376068115,
        "relative_population": 0.11344687829672855
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]