[
  {
    "molid": "mol37671",
    "smiles": "O=C=CC=CCNCCNCC=CC=C=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C=CC=CCNCCNCC=CC=C=O",
        "std_free_energy": -2.2060863971710205,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C=CC=CCNCC[NH2+]CC=CC=C=O",
        "std_free_energy": -7.101698875427246,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C=CC=CC[NH2+]CC[NH2+]CC=CC=C=O",
        "std_free_energy": -4.750106334686279,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.60999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.73999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]