[
  {
    "molid": "mol8036",
    "smiles": "C=CCNc1nc(C)c2nc(C)c(C)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCNc1nc(C)c2nc(C)c(C)nc2n1",
        "std_free_energy": -7.406056880950928,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCNc1nc(C)c2[nH+]c(C)c(C)nc2n1",
        "std_free_energy": -1.9636242389678955,
        "relative_population": 0.2219222935180558
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CC[NH2+]c1nc(C)c2nc(C)c(C)nc2n1",
        "std_free_energy": -1.6227761507034302,
        "relative_population": 0.1578237972015812
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CCNc1nc(C)c2nc(C)c(C)nc2[nH+]1",
        "std_free_energy": -1.4955298900604248,
        "relative_population": 0.13896650633726124
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C=CCNc1nc2nc(C)c(C)nc2c(C)[nH+]1",
        "std_free_energy": -2.2134830951690674,
        "relative_population": 0.28491364877399755
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C=CCNc1nc(C)c2nc(C)c(C)[nH+]c2n1",
        "std_free_energy": -1.8413166999816895,
        "relative_population": 0.1963737541691043
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]