[
  {
    "molid": "mol35374",
    "smiles": "CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCNc1cccc(-c2cccc(NCCCCCC)n2)n1",
        "std_free_energy": -4.202530384063721,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCNc1cccc(-c2cccc([NH2+]CCCCCC)n2)n1",
        "std_free_energy": -5.598116874694824,
        "relative_population": 0.580562462426792
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCNc1cccc(-c2cccc(NCCCCCC)[nH+]2)n1",
        "std_free_energy": -5.27303409576416,
        "relative_population": 0.419437537573208
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]