[
  {
    "molid": "mol4959",
    "smiles": "CNc1nc(C)nc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc2[nH]ncc12",
        "std_free_energy": -7.170258045196533,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c2[nH]ncc12",
        "std_free_energy": -3.5349485874176025,
        "relative_population": 0.3713523491120274
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)nc2[nH]ncc12",
        "std_free_energy": -2.8732032775878906,
        "relative_population": 0.19159926513864883
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)nc2[nH]ncc12",
        "std_free_energy": -3.392788887023926,
        "relative_population": 0.32214174146443647
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        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(C)nc2[nH][nH+]cc12",
        "std_free_energy": -2.36191725730896,
        "relative_population": 0.11490664428488725
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      {
        "id": "-1_1",
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        "smiles": "CNc1nc(C)nc2[n-]ncc12",
        "std_free_energy": 4.424496650695801,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]