[
  {
    "molid": "mol4879",
    "smiles": "CCNc1nc(C)nc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1nc(C)nc2nc[nH]c12",
        "std_free_energy": -6.811803817749023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNc1nc(C)nc2[nH+]c[nH]c12",
        "std_free_energy": -2.068237066268921,
        "relative_population": 0.25065344271980655
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1[nH+]c(C)nc2nc[nH]c12",
        "std_free_energy": -1.9295544624328613,
        "relative_population": 0.2181948945174922
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1nc(C)[nH+]c2nc[nH]c12",
        "std_free_energy": -2.0750060081481934,
        "relative_population": 0.25235585657546183
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[NH2+]c1nc(C)nc2nc[nH]c12",
        "std_free_energy": -2.17464542388916,
        "relative_population": 0.2787958061872395
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]