[
  {
    "molid": "mol28013",
    "smiles": "N=C1NCCNC(=N)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C1NCCNC(=N)N1",
        "std_free_energy": 0.08780336380004883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C1NCCNC(=[NH2+])N1",
        "std_free_energy": -11.07581901550293,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C1NCCNC(=[NH2+])N1",
        "std_free_energy": -9.554464340209961,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N=C1[N-]C(=N)NCCN1",
        "std_free_energy": 10.98313045501709,
        "relative_population": 0.08999956002685235
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N=C1[N-]CCNC(=N)N1",
        "std_free_energy": 8.89650821685791,
        "relative_population": 0.7251851632895197
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[N-]=C1NCCNC(=N)N1",
        "std_free_energy": 10.263578414916992,
        "relative_population": 0.18481527668362815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.76,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.88,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]