[
  {
    "molid": "mol35759",
    "smiles": "O=C1CSc2ncnc(N3CCCCC3)c2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CSc2ncnc(N3CCCCC3)c2N1",
        "std_free_energy": -6.792087078094482,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CSc2ncnc([NH+]3CCCCC3)c2N1",
        "std_free_energy": 3.631659984588623,
        "relative_population": 0.2983384402676959
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CSc2[nH+]cnc(N3CCCCC3)c2N1",
        "std_free_energy": 3.347395658493042,
        "relative_population": 0.39642738081515466
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CSc2nc[nH+]c(N3CCCCC3)c2N1",
        "std_free_energy": 3.6562743186950684,
        "relative_population": 0.29108467771956914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]