[
  {
    "molid": "mol8353",
    "smiles": "Oc1ncnc2[nH]nnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ncnc2[nH]nnc12",
        "std_free_energy": -4.65422248840332,
        "relative_population": 0.9999996143045472
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        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ncnc2[nH]n[nH+]c12",
        "std_free_energy": 9.098611831665039,
        "relative_population": 0.6043752847308138
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      {
        "id": "1_3",
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        "smiles": "Oc1[nH+]cnc2[nH]nnc12",
        "std_free_energy": 11.37612533569336,
        "relative_population": 0.06197194813944862
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nc[nH+]c2[nH]nnc12",
        "std_free_energy": 10.571015357971191,
        "relative_population": 0.1386276845472074
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1ncnc2[nH][nH+]nc12",
        "std_free_energy": 10.349868774414062,
        "relative_population": 0.1729389072029037
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[O-]c1nc[nH+]c2[nH][nH+][nH+]c12",
        "std_free_energy": 15.236461639404297,
        "relative_population": 0.4596872934085466
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Oc1ncnc2[nH][nH+][nH+]c12",
        "std_free_energy": 15.097235679626465,
        "relative_population": 0.5283571212915664
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ncnc2[n-]nnc12",
        "std_free_energy": 3.454575300216675,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Oc1ncnc2[n-]nnc12",
        "std_free_energy": -8.196028709411621,
        "relative_population": 0.9105635730833915
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1ncnc2[nH]nnc12",
        "std_free_energy": -5.875493049621582,
        "relative_population": 0.08943642691660858
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]