[
  {
    "molid": "mol36508",
    "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CC[NH+](CC1)CCN(C)CC2",
        "std_free_energy": -4.6323652267456055,
        "relative_population": 0.4533295195705053
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CC[NH+](C)CC2",
        "std_free_energy": -4.683642864227295,
        "relative_population": 0.477181496724692
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3O)CCN(CC1)CCN(C)CC2",
        "std_free_energy": -2.7569057941436768,
        "relative_population": 0.06948840087187522
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1CCN2CCc3cc(/N=N/c4ccc([N+](=O)[O-])cc4)cc(c3[O-])CCN(CC1)CCN(C)CC2",
        "std_free_energy": 4.040255546569824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7700004577637,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]