[
  {
    "molid": "mol7466",
    "smiles": "Oc1ccnc(S)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccnc(S)n1",
        "std_free_energy": -5.408276081085205,
        "relative_population": 0.999860386657049
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        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccnc(S)[nH+]1",
        "std_free_energy": 10.451037406921387,
        "relative_population": 0.1959310118353189
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cc[nH+]c(S)n1",
        "std_free_energy": 9.039114952087402,
        "relative_population": 0.8040689881646811
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1cc[nH+]c(S)[nH+]1",
        "std_free_energy": 20.95259666442871,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccnc([S-])n1",
        "std_free_energy": 7.735081195831299,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Oc1ccnc([S-])n1",
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        "relative_population": 0.15113317521210276
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        "id": "-1_2",
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        "smiles": "[O-]c1ccnc(S)n1",
        "std_free_energy": -6.110374450683594,
        "relative_population": 0.8488668247878972
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.27999973297119,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.65000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -6.6399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.15999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]