[
  {
    "molid": "mol4206",
    "smiles": "CNc1ccnc(S)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1ccnc(S)n1",
        "std_free_energy": -7.780139923095703,
        "relative_population": 0.9998891710281351
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccnc(S)[nH+]1",
        "std_free_energy": 1.4501185417175293,
        "relative_population": 0.2802407590092416
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccnc(S)n1",
        "std_free_energy": 1.1398768424987793,
        "relative_population": 0.38217965019725425
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc[nH+]c(S)n1",
        "std_free_energy": 1.2639663219451904,
        "relative_population": 0.33757959079350414
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ccnc([S-])n1",
        "std_free_energy": 2.354402780532837,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0899999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]