[
  {
    "molid": "mol8367",
    "smiles": "O=C1NCC2N=NNC2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC[C@@H]2N=NN[C@@H]2N1",
        "std_free_energy": -6.5336079597473145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1NC[C@@H]2N=N[NH2+][C@@H]2N1",
        "std_free_energy": -2.432389974594116,
        "relative_population": 0.9770570286030436
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC[C@@H]2N=N[N-][C@@H]2N1",
        "std_free_energy": -0.4898439645767212,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-]C[C@@H]2N=NN[C@@H]2[N-]1",
        "std_free_energy": 7.0543532371521,
        "relative_population": 0.5370989994744376
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[N-]C[C@@H]2N=N[N-][C@@H]2N1",
        "std_free_energy": 7.818593978881836,
        "relative_population": 0.2501202225197689
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1[N-][C@H]2[N-]N=N[C@H]2CN1",
        "std_free_energy": 7.980273246765137,
        "relative_population": 0.21278077800579348
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 14.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]