[
  {
    "molid": "mol7105",
    "smiles": "CSc1ccnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccnc(N)n1",
        "std_free_energy": -7.0496978759765625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccnc(N)[nH+]1",
        "std_free_energy": -0.900336503982544,
        "relative_population": 0.3198325988385891
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc[nH+]c(N)n1",
        "std_free_energy": -1.079455018043518,
        "relative_population": 0.38257176031839135
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1ccnc([NH3+])n1",
        "std_free_energy": -0.8282744288444519,
        "relative_population": 0.2975956408430195
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]