[
  {
    "molid": "mol15064",
    "smiles": "c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccc3nc(CN4CCOCC4)cn3n2)cc1",
        "std_free_energy": -8.049049377441406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3[nH+]c(CN4CCOCC4)cn3n2)cc1",
        "std_free_energy": -4.823896408081055,
        "relative_population": 0.07514493431462152
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3n2)cc1",
        "std_free_energy": -7.325228214263916,
        "relative_population": 0.9166727262758892
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc3nc(C[NH+]4CCOCC4)cn3[nH+]2)cc1",
        "std_free_energy": 5.333073616027832,
        "relative_population": 0.4405410301391163
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc3[nH+]c(C[NH+]4CCOCC4)cn3n2)cc1",
        "std_free_energy": 5.094847202301025,
        "relative_population": 0.5590450158914235
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.39999997615814,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]