[
  {
    "molid": "mol8336",
    "smiles": "CNc1nc(C)nc2scnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc2scnc12",
        "std_free_energy": -6.963436603546143,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)nc2scnc12",
        "std_free_energy": -0.42646002769470215,
        "relative_population": 0.3298928941344032
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)nc2sc[nH+]c12",
        "std_free_energy": 0.2770918607711792,
        "relative_population": 0.16323912496182036
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c2scnc12",
        "std_free_energy": -0.032780058681964874,
        "relative_population": 0.22253581824722418
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)nc2scnc12",
        "std_free_energy": -0.2778351306915283,
        "relative_population": 0.2843321626565522
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]