[
  {
    "molid": "mol31412",
    "smiles": "NCCCCC(N)C(=O)NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)N[O-]",
        "std_free_energy": -3.763620376586914,
        "relative_population": 0.8311693078174376
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        "id": "0_3",
        "charge": 0,
        "smiles": "NCCCC[C@H](N)C(=O)NO",
        "std_free_energy": -1.8357127904891968,
        "relative_population": 0.12089542646820407
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        "id": "1_2",
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        "smiles": "NCCCC[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -7.314723491668701,
        "relative_population": 0.0732607170402149
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        "id": "1_4",
        "charge": 1,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)NO",
        "std_free_energy": -9.8404541015625,
        "relative_population": 0.9157607630070344
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)NO",
        "std_free_energy": -10.935701370239258,
        "relative_population": 0.9999988118716556
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCCC[C@H](N)C(=O)N[O-]",
        "std_free_energy": 4.831811428070068,
        "relative_population": 0.7004688862590885
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCCCC[C@H](N)C(=O)[N-]O",
        "std_free_energy": 5.681343078613281,
        "relative_population": 0.2995311137409114
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    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.92999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.87,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]