[
  {
    "molid": "mol26277",
    "smiles": "O=c1[nH]c(N2CCCC2)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c(N2CCCC2)nc2ccccc12",
        "std_free_energy": -6.275066375732422,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c(N2CCCC2)[nH+]c2ccccc12",
        "std_free_energy": -1.9852373600006104,
        "relative_population": 0.39392939880183175
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=c1[nH]c([NH+]2CCCC2)nc2ccccc12",
        "std_free_energy": -2.3636631965637207,
        "relative_population": 0.5751308263163674
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(N2CCCC2)nc2ccccc12",
        "std_free_energy": 4.316765308380127,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]