[
  {
    "molid": "mol26343",
    "smiles": "CCN(CC)c1nc(-c2ccccc2)nc2c(OC)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1nc(-c2ccccc2)nc2c(OC)cccc12",
        "std_free_energy": -5.507908821105957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1nc(-c2ccccc2)nc2c(OC)cccc12",
        "std_free_energy": -2.1421425342559814,
        "relative_population": 0.2932733332880206
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1nc(-c2ccccc2)[nH+]c2c(OC)cccc12",
        "std_free_energy": -2.179713487625122,
        "relative_population": 0.30450149768449847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)c1[nH+]c(-c2ccccc2)nc2c(OC)cccc12",
        "std_free_energy": -2.4580495357513428,
        "relative_population": 0.40222516902748096
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]