[
  {
    "molid": "mol5353",
    "smiles": "NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.455355644226074,
        "relative_population": 0.9950020469476735
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]",
        "std_free_energy": -9.148125648498535,
        "relative_population": 0.8787712500695967
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)O",
        "std_free_energy": -7.163657188415527,
        "relative_population": 0.12079032181981361
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O",
        "std_free_energy": 0.8093405365943909,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCCC[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -4.515695571899414,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "NCCCC[C@H](N)C(=O)[N-][C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": 7.35802698135376,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.236869812011719,
        "relative_population": 0.9136018316535146
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCCCC[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.876432418823242,
        "relative_population": 0.08622476648258455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]