[
  {
    "molid": "mol239",
    "smiles": "c1ccc(N2CCNCC2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(N2CCNCC2)nc1",
        "std_free_energy": -3.5018863677978516,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(N2CC[NH2+]CC2)nc1",
        "std_free_energy": -8.656944274902344,
        "relative_population": 0.8935221358217402
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1ccc(N2CCNCC2)[nH+]c1",
        "std_free_energy": -5.98130989074707,
        "relative_population": 0.06153072997580971
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]