[
  {
    "molid": "mol11409",
    "smiles": "CC(C)(O)CCNc1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(O)CCNc1ncnc2nc[nH]c12",
        "std_free_energy": -7.255601406097412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(O)CCNc1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 0.013295084238052368,
        "relative_population": 0.2321945529556756
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(O)CC[NH2+]c1ncnc2nc[nH]c12",
        "std_free_energy": -0.013942055404186249,
        "relative_population": 0.23860578386545214
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(O)CCNc1nc[nH+]c2nc[nH]c12",
        "std_free_energy": -0.22294071316719055,
        "relative_population": 0.29406811023600576
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)(O)CCNc1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 0.0007255375385284424,
        "relative_population": 0.2351315529428666
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]