[
  {
    "molid": "mol7864",
    "smiles": "C1CC[C@H]2NCNC[C@@H]2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CC[C@H]2NCNC[C@@H]2C1",
        "std_free_energy": -0.7497662305831909,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CC[C@H]2NC[NH2+]C[C@@H]2C1",
        "std_free_energy": -8.19681167602539,
        "relative_population": 0.4861645263870977
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CC[C@H]2[NH2+]CNC[C@@H]2C1",
        "std_free_energy": -8.252167701721191,
        "relative_population": 0.5138354736129024
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CC[C@H]2[NH2+]C[NH2+]C[C@@H]2C1",
        "std_free_energy": -6.114923000335693,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]