[
  {
    "molid": "mol8283",
    "smiles": "Cn1cnc(=S)c2[nH]cnc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc(=S)c2[nH]cnc21",
        "std_free_energy": -6.389743804931641,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c(=S)c2[nH]cnc21",
        "std_free_energy": 5.571070194244385,
        "relative_population": 0.4686699836970559
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc(=S)c2[nH]c[nH+]c21",
        "std_free_energy": 5.44558572769165,
        "relative_population": 0.531330016302944
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]c(=S)c2[nH]c[nH+]c21",
        "std_free_energy": 17.061302185058594,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc(=S)c2[n-]cnc21",
        "std_free_energy": -1.57950758934021,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]