[
  {
    "molid": "mol7146",
    "smiles": "C=C(Br)C=CC1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -4.126905918121338,
        "relative_population": 0.11773335743504688
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -6.14097785949707,
        "relative_population": 0.8822666425649531
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -4.1487650871276855,
        "relative_population": 0.9880235979474953
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=C(Br)C=C[C@]1(C(C)C)C(=O)N(CCN2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -2.5654897689819336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]