[
  {
    "molid": "mol4141",
    "smiles": "Nc1cnc(O)nc1N",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cnc(O)nc1N",
        "std_free_energy": -7.132656574249268,
        "relative_population": 0.999988910311697
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc(O)nc1[NH3+]",
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        "relative_population": 0.2215416362269449
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(O)nc1N",
        "std_free_energy": -0.6534384489059448,
        "relative_population": 0.21671025652182216
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cnc(O)[nH+]c1N",
        "std_free_energy": -0.5291362404823303,
        "relative_population": 0.19137962664840152
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(O)ncc1[NH3+]",
        "std_free_energy": -1.1893725395202637,
        "relative_population": 0.3703673417072476
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cnc([O-])nc1N",
        "std_free_energy": 3.178898334503174,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.4799995422363,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]