[
  {
    "molid": "mol7094",
    "smiles": "CNc1ccnc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccnc(N)n1",
        "std_free_energy": -5.408491134643555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccnc(N)n1",
        "std_free_energy": -6.625308513641357,
        "relative_population": 0.2888094311326891
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc[nH+]c(N)n1",
        "std_free_energy": -6.388744831085205,
        "relative_population": 0.2279675695919886
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ccnc(N)[nH+]1",
        "std_free_energy": -5.8615875244140625,
        "relative_population": 0.13456482773745745
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ccnc([NH3+])n1",
        "std_free_energy": -6.813633441925049,
        "relative_population": 0.3486581715378649
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]