[
  {
    "molid": "mol14514",
    "smiles": "Nc1ncnc2c1ncn2C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1ncn2C1CCCCC1",
        "std_free_energy": -7.41673469543457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1ncn2C1CCCCC1",
        "std_free_energy": -0.8198767304420471,
        "relative_population": 0.29750878603117586
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1ncn2C1CCCCC1",
        "std_free_energy": -0.5873318910598755,
        "relative_population": 0.23577994133354518
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2c1[nH+]cn2C1CCCCC1",
        "std_free_energy": -0.49616676568984985,
        "relative_population": 0.21523571850014475
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1ncn2C1CCCCC1",
        "std_free_energy": -0.6517787575721741,
        "relative_population": 0.2514755541351341
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]