[
  {
    "molid": "mol7633",
    "smiles": "CCNc1nc(NC(C)C)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(NC(C)C)nc(OC)n1",
        "std_free_energy": -6.927996635437012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)C)nc(OC)[nH+]1",
        "std_free_energy": 0.302619993686676,
        "relative_population": 0.1459504124864102
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc([NH2+]C(C)C)nc(OC)n1",
        "std_free_energy": -0.42335087060928345,
        "relative_population": 0.30164106614089614
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(OC)nc(NC(C)C)[nH+]1",
        "std_free_energy": 0.292682945728302,
        "relative_population": 0.14740795859386444
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)C)[nH+]c(OC)n1",
        "std_free_energy": 0.358009934425354,
        "relative_population": 0.13808604188328186
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(NC(C)C)nc(OC)n1",
        "std_free_energy": -0.30104154348373413,
        "relative_population": 0.26691452089554735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]