[
  {
    "molid": "mol6855",
    "smiles": "CC1=NNCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NNCC1",
        "std_free_energy": -4.526179313659668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=N[NH2+]CC1",
        "std_free_energy": -3.957777976989746,
        "relative_population": 0.63380904963301
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+]NCC1",
        "std_free_energy": -3.4091851711273193,
        "relative_population": 0.36619095036699
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]