[
  {
    "molid": "mol4967",
    "smiles": "CCCCc1nc(N)c2ncsc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1nc(N)c2ncsc2n1",
        "std_free_energy": -7.209161758422852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1nc(N)c2ncsc2[nH+]1",
        "std_free_energy": 1.4924843311309814,
        "relative_population": 0.3098875478173134
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1nc([NH3+])c2ncsc2n1",
        "std_free_energy": 1.9487361907958984,
        "relative_population": 0.19636155396751404
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCc1nc2scnc2c(N)[nH+]1",
        "std_free_energy": 1.50046968460083,
        "relative_population": 0.30742284009029314
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCc1nc(N)c2[nH+]csc2n1",
        "std_free_energy": 2.0011849403381348,
        "relative_population": 0.1863280581248794
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]