[
  {
    "molid": "mol18180",
    "smiles": "NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C(O)c3[nH]cc(CCN)c3C(=O)C1=O)C2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCc1c[nH]c2c1C(=O)C([O-])=C(C1=C([O-])c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O",
        "std_free_energy": -6.281916618347168,
        "relative_population": 0.11438435470465655
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCCc1c[nH]c2c1C(=O)C(=O)C(C1=C(O)C(=O)c3c(CC[NH3+])c[nH]c3C1=O)=C2[O-]",
        "std_free_energy": -6.227502346038818,
        "relative_population": 0.10832652415259893
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCCc1c[nH]c2c1C(=O)C([O-])=C(C1=C(O)c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O",
        "std_free_energy": -7.492969989776611,
        "relative_population": 0.3839904496011165
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "NCCc1c[nH]c2c1C(=O)C(=O)C(C1=C([O-])C(=O)c3c(CC[NH3+])c[nH]c3C1=O)=C2O",
        "std_free_energy": -7.172393321990967,
        "relative_population": 0.27867354682142337
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "NCCc1c[nH]c2c1C(=O)C(O)=C(C1=C([O-])c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O",
        "std_free_energy": -6.2830610275268555,
        "relative_population": 0.11451533214178906
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCc1c[nH]c2c1C(=O)C([O-])=C(C1=C(O)c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O",
        "std_free_energy": -7.882062911987305,
        "relative_population": 0.712932348038514
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CCc1c[nH]c2c1C(=O)C(O)=C(C1=C([O-])c3[nH]cc(CC[NH3+])c3C(=O)C1=O)C2=O",
        "std_free_energy": -6.949429035186768,
        "relative_population": 0.2805501945274349
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]