[
  {
    "molid": "mol15426",
    "smiles": "c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1",
        "std_free_energy": -6.186589241027832,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1",
        "std_free_energy": -6.812771797180176,
        "relative_population": 0.9102962093228761
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc([NH2+]CC[NH+]3CCOCC3)nn2)cc1",
        "std_free_energy": 1.3767001628875732,
        "relative_population": 0.178844464672825
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc(NCC[NH+]3CCOCC3)n[nH+]2)cc1",
        "std_free_energy": 0.6740724444389343,
        "relative_population": 0.3610961383596263
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc(NCC[NH+]3CCOCC3)[nH+]n2)cc1",
        "std_free_energy": 0.43529534339904785,
        "relative_population": 0.45848213877762134
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.7399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]