[
  {
    "molid": "mol15278",
    "smiles": "O=C1CSc2ncnc(N3CCOCC3)c2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CSc2ncnc(N3CCOCC3)c2N1",
        "std_free_energy": -6.742271423339844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CSc2nc[nH+]c(N3CCOCC3)c2N1",
        "std_free_energy": 4.665940284729004,
        "relative_population": 0.3147018779628239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CSc2ncnc([NH+]3CCOCC3)c2N1",
        "std_free_energy": 4.641111373901367,
        "relative_population": 0.32261339355226165
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CSc2[nH+]cnc(N3CCOCC3)c2N1",
        "std_free_energy": 4.524032115936279,
        "relative_population": 0.36268472848491434
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CSc2ncnc(N3CCOCC3)c2[N-]1",
        "std_free_energy": 2.3550963401794434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.0699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.0699999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]