[
  {
    "molid": "mol9352",
    "smiles": "S=c1ncnc2[nH][nH]cc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=c1ncnc2[nH][nH]cc1-2",
        "std_free_energy": -6.671632766723633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "S=c1nc[nH+]c2[nH][nH]cc1-2",
        "std_free_energy": 5.138524532318115,
        "relative_population": 0.35417147691133016
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "S=c1[nH+]cnc2[nH][nH]cc1-2",
        "std_free_energy": 4.537771701812744,
        "relative_population": 0.6458285230886698
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "S=c1ncnc2[nH][n-]cc1-2",
        "std_free_energy": 0.04457812011241913,
        "relative_population": 0.9509324799628376
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "S=c1ncnc2[n-][n-]cc1-2",
        "std_free_energy": 5.438950538635254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]