[
  {
    "molid": "mol9318",
    "smiles": "Cn1cnc2nn[nH]c2c1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cnc2nn[nH]c2c1=N",
        "std_free_energy": -6.043369770050049,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2nn[nH]c2c1=N",
        "std_free_energy": 1.0470058917999268,
        "relative_population": 0.13513050808605798
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2n[nH+][nH]c2c1=N",
        "std_free_energy": -0.5563406944274902,
        "relative_population": 0.6715494297837573
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cnc2nn[nH]c2c1=[NH2+]",
        "std_free_energy": 1.4996345043182373,
        "relative_population": 0.08593682433138873
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2[nH+]n[nH]c2c1=N",
        "std_free_energy": 1.2768428325653076,
        "relative_population": 0.10738323779879592
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2nn[n-]c2c1=N",
        "std_free_energy": -3.1678531169891357,
        "relative_population": 0.6680444095660925
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cnc2nn[nH]c2c1=[N-]",
        "std_free_energy": -2.4684996604919434,
        "relative_population": 0.3319555904339077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]