[
  {
    "molid": "mol26152",
    "smiles": "CCN(CC)CCNc1ccnc2cc(OC)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1ccnc2cc(OC)ccc12",
        "std_free_energy": -1.6821388006210327,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1ccnc2cc(OC)ccc12",
        "std_free_energy": -7.432071685791016,
        "relative_population": 0.3160232104238846
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1ccnc2cc(OC)ccc12",
        "std_free_energy": -7.761114120483398,
        "relative_population": 0.43915749017434647
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc[nH+]c2cc(OC)ccc12",
        "std_free_energy": -7.17677640914917,
        "relative_population": 0.24481929940176886
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc[nH+]c2cc(OC)ccc12",
        "std_free_energy": -12.532160758972168,
        "relative_population": 0.966851481597517
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.495,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.09,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]