[
  {
    "molid": "mol8179",
    "smiles": "CSc1nc(N(C)C)c2ncc(O)nc2n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CSc1nc(N(C)C)c2ncc(O)nc2n1",
        "std_free_energy": -5.770788669586182,
        "relative_population": 0.9989591579471826
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(N(C)C)c2ncc(O)nc2[nH+]1",
        "std_free_energy": 5.835230827331543,
        "relative_population": 0.15363290483332176
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1nc([NH+](C)C)c2ncc(O)nc2n1",
        "std_free_energy": 4.9982781410217285,
        "relative_population": 0.35478738985881486
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "CSc1nc2nc(O)cnc2c(N(C)C)[nH+]1",
        "std_free_energy": 5.076635360717773,
        "relative_population": 0.3280485082842635
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "CSc1nc(N(C)C)c2[nH+]cc(O)nc2n1",
        "std_free_energy": 6.128185749053955,
        "relative_population": 0.1146187152430959
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc(N(C)C)c2ncc([O-])nc2n1",
        "std_free_energy": -4.5855255126953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]