[
  {
    "molid": "mol7865",
    "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": -1.4465503692626953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CC[C@@H]2[NH2+]CNC[C@@H]2C1",
        "std_free_energy": -8.124517440795898,
        "relative_population": 0.48089552610895353
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CC[C@@H]2NC[NH2+]C[C@@H]2C1",
        "std_free_energy": -8.200972557067871,
        "relative_population": 0.5191044738910464
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CC[C@@H]2[NH2+]C[NH2+]C[C@@H]2C1",
        "std_free_energy": -5.475069999694824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]