[
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    "molid": "mol15570",
    "smiles": "NC1=NC(CC(=O)O)C(=O)N1CCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-]",
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        "id": "1_1",
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        "relative_population": 0.8209364671887214
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        "id": "1_3",
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        "smiles": "NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)O",
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        "id": "2_1",
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        "smiles": "NC1=[NH+][C@H](CC(=O)O)C(=O)N1CCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": 3.5608420372009277,
        "relative_population": 1.0
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      {
        "id": "-2_1",
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        "smiles": "NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -5.326898574829102,
        "relative_population": 1.0
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      {
        "id": "-1_3",
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        "smiles": "NC1=N[C@H](CC(=O)[O-])C(=O)N1CCC[C@@H]([NH3+])C(=O)[O-]",
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        "relative_population": 0.6923563867276288
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "NC1=[NH+][C@H](CC(=O)[O-])C(=O)N1CCC[C@@H](N)C(=O)[O-]",
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        "relative_population": 0.3060221207797096
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.5599999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.55,
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        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
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        "pka_value": 9.5500002,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]