[
  {
    "molid": "mol9485",
    "smiles": "O=c1[nH]c(=S)c2[nH]cnc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(=S)c2[nH]cnc2[nH]1",
        "std_free_energy": -5.352481842041016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH]c(=S)c2[nH]c[nH+]c2[nH]1",
        "std_free_energy": 7.500128746032715,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1[nH]c(=[SH+])c2[nH]c[nH+]c2[nH]1",
        "std_free_energy": 17.470306396484375,
        "relative_population": 0.9404576439013442
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]c2nc[n-]c2c(=S)[nH]1",
        "std_free_energy": 4.0812788009643555,
        "relative_population": 0.6632365802814513
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1[n-]c(=S)c2[nH]cnc2[n-]1",
        "std_free_energy": 5.228318691253662,
        "relative_population": 0.21062764718193802
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=c1[n-]c(=S)c2[n-]cnc2[nH]1",
        "std_free_energy": 5.74105167388916,
        "relative_population": 0.12613577253661076
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c2nc[nH]c2c(=S)[nH]1",
        "std_free_energy": -4.632467269897461,
        "relative_population": 0.2523842972653645
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[nH]c(=S)c2[n-]cnc2[nH]1",
        "std_free_energy": -4.791368007659912,
        "relative_population": 0.29585032060817656
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1[n-]c(=S)c2[nH]cnc2[nH]1",
        "std_free_energy": -5.214677333831787,
        "relative_population": 0.45176538212645906
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.89999998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]