[
  {
    "molid": "mol7969",
    "smiles": "Nc1nccn2c(S)ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nccn2c(S)ncc12",
        "std_free_energy": -6.109498500823975,
        "relative_population": 0.9176095446624581
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1[nH+]ccn2c([S-])ncc12",
        "std_free_energy": -3.6689233779907227,
        "relative_population": 0.0799336443362065
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nccn2c(S)[nH+]cc12",
        "std_free_energy": 2.4588258266448975,
        "relative_population": 0.0943308064285308
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nccn2c(S)ncc12",
        "std_free_energy": 1.3327395915985107,
        "relative_population": 0.2908751265491452
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1[nH+]ccn2c(S)ncc12",
        "std_free_energy": 0.5847513675689697,
        "relative_population": 0.6145450762786683
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nccn2c([S-])ncc12",
        "std_free_energy": -2.129533290863037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]