[
  {
    "molid": "mol4115",
    "smiles": "CCCCNc1ccnc(S)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ccnc(S)n1",
        "std_free_energy": -7.555163383483887,
        "relative_population": 0.9997968258054706
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1ccnc(S)[nH+]1",
        "std_free_energy": 1.1272406578063965,
        "relative_population": 0.35435383267267023
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ccnc(S)n1",
        "std_free_energy": 1.28652024269104,
        "relative_population": 0.3021780328347099
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCNc1cc[nH+]c(S)n1",
        "std_free_energy": 1.1584422588348389,
        "relative_population": 0.3434681344926198
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCNc1ccnc([S-])n1",
        "std_free_energy": 2.9192605018615723,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]