[
  {
    "molid": "mol24466",
    "smiles": "NCCNCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCN",
        "std_free_energy": -0.42171263694763184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCNC[NH3+]",
        "std_free_energy": -7.374821662902832,
        "relative_population": 0.35082770647324657
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCNCC[NH3+]",
        "std_free_energy": -7.0926127433776855,
        "relative_population": 0.26456482826539574
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCC[NH2+]CN",
        "std_free_energy": -7.466749668121338,
        "relative_population": 0.38460746526135764
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCNC[NH3+]",
        "std_free_energy": -12.522795677185059,
        "relative_population": 0.9760272285087137
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC[NH2+]C[NH3+]",
        "std_free_energy": -11.907663345336914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]