[
  {
    "molid": "mol37110",
    "smiles": "O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)NO",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-]",
        "std_free_energy": 2.86771821975708,
        "relative_population": 0.06926281398199602
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(CCN(CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)NO)CCC(=O)NO)c1)N[O-]",
        "std_free_energy": 2.5765717029571533,
        "relative_population": 0.09267091638130534
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(CCN(CCC(=O)NO)Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-]",
        "std_free_energy": 2.4082226753234863,
        "relative_population": 0.10966208815010145
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-]",
        "std_free_energy": 1.0888066291809082,
        "relative_population": 0.4102717553166617
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)N[O-]",
        "std_free_energy": 1.8572275638580322,
        "relative_population": 0.19026138234318093
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=C(CCN(CCC(=O)NO)Cc1cccc(CN(CCC(=O)NO)CCC(=O)NO)c1)[N-]O",
        "std_free_energy": 2.2546041011810303,
        "relative_population": 0.12787104382675465
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(CCN(CCC(=O)NO)Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])c1)N[O-]",
        "std_free_energy": 3.603466749191284,
        "relative_population": 0.5434021177568696
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C(CC[NH+](CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)N[O-])c1)N[O-]",
        "std_free_energy": 4.6902923583984375,
        "relative_population": 0.18328163978895456
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "O=C(CCN(CCC(=O)N[O-])Cc1cccc(C[NH+](CCC(=O)N[O-])CCC(=O)NO)c1)N[O-]",
        "std_free_energy": 4.335693359375,
        "relative_population": 0.2612879312258172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.17000007629395,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]