[
  {
    "molid": "mol4271",
    "smiles": "CCn1c(N)nc(N)nc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1c(N)nc(N)nc1=N",
        "std_free_energy": -3.8760910034179688,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1c(N)nc(N)[nH+]c1=N",
        "std_free_energy": -6.515761852264404,
        "relative_population": 0.3745467093139046
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1c([NH3+])nc(N)nc1=N",
        "std_free_energy": -5.7674713134765625,
        "relative_population": 0.17722604015795188
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1c(N)nc([NH3+])nc1=N",
        "std_free_energy": -5.918475151062012,
        "relative_population": 0.20611408340766213
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCn1c(N)[nH+]c(N)nc1=N",
        "std_free_energy": -4.790892601013184,
        "relative_population": 0.0667428562044262
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCn1c(N)nc(N)nc1=[NH2+]",
        "std_free_energy": -5.7569451332092285,
        "relative_population": 0.17537031091605515
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]