[
  {
    "molid": "mol8294",
    "smiles": "CSc1nc(C)c2[nH]c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(C)c2[nH]c(C)nc2n1",
        "std_free_energy": -6.933758735656738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(C)c2[nH]c(C)[nH+]c2n1",
        "std_free_energy": 2.808319091796875,
        "relative_population": 0.42304011506384553
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2nc(C)[nH]c2c(C)[nH+]1",
        "std_free_energy": 3.205396890640259,
        "relative_population": 0.2844021365469815
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc(C)c2[nH]c(C)nc2[nH+]1",
        "std_free_energy": 3.1771240234375,
        "relative_population": 0.29255774838917303
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CSc1nc2[nH+]c(C)[nH]c2c(C)[nH+]1",
        "std_free_energy": 17.00818634033203,
        "relative_population": 0.15608348132594138
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CSc1nc(C)c2[nH]c(C)[nH+]c2[nH+]1",
        "std_free_energy": 15.981100082397461,
        "relative_population": 0.4359280726503006
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CSc1[nH+]c(C)c2[nH]c(C)nc2[nH+]1",
        "std_free_energy": 16.047338485717773,
        "relative_population": 0.407988446023758
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc(C)c2[n-]c(C)nc2n1",
        "std_free_energy": 0.7276466488838196,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]