[
  {
    "molid": "mol30217",
    "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O",
        "std_free_energy": -1.9092297554016113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)N/C=C1\\NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@@H](N)CCC[NH3+])CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC1=O",
        "std_free_energy": -9.127971649169922,
        "relative_population": 0.3628310437112821
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCC[C@H]([NH3+])CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O",
        "std_free_energy": -8.977825164794922,
        "relative_population": 0.31224583093134106
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O",
        "std_free_energy": -8.820417404174805,
        "relative_population": 0.2667689789809371
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=[NH+]2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=[OH+])[C@H](CO)NC1=O",
        "std_free_energy": -10.263283729553223,
        "relative_population": 0.3046564222845111
      },
      {
        "id": "2_20",
        "charge": 2,
        "smiles": "NCCC[C@H](N)CC(=O)N[C@H]1CNC(=[OH+])[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=[OH+])/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O",
        "std_free_energy": -11.084868431091309,
        "relative_population": 0.6928193997966127
      },
      {
        "id": "3_25",
        "charge": 3,
        "smiles": "NCCC[C@H]([NH3+])CC(=[OH+])N[C@H]1CNC(=O)[C@H]([C@H]2C[C@H](O)NC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C[OH2+])NC1=O",
        "std_free_energy": -2.9201714992523193,
        "relative_population": 0.9927376833933439
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]