[
  {
    "molid": "mol25822",
    "smiles": "CCNc1nc(NC(C)(C)C)nc(OC)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(NC(C)(C)C)nc(OC)n1",
        "std_free_energy": -6.79149866104126,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)(C)C)nc(OC)[nH+]1",
        "std_free_energy": 0.5037171244621277,
        "relative_population": 0.11243445989406924
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1nc(NC(C)(C)C)[nH+]c(OC)n1",
        "std_free_energy": 0.432050883769989,
        "relative_population": 0.12078797234368938
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(OC)nc(NC(C)(C)C)[nH+]1",
        "std_free_energy": 0.31562885642051697,
        "relative_population": 0.13570165207083842
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCNc1nc([NH2+]C(C)(C)C)nc(OC)n1",
        "std_free_energy": -0.9493263363838196,
        "relative_population": 0.48078199475462896
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(NC(C)(C)C)nc(OC)n1",
        "std_free_energy": 0.21349474787712097,
        "relative_population": 0.15029392093677396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]