[
  {
    "molid": "mol29575",
    "smiles": "C=C(C)CCc1nc(N)c2[nH]cnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C(C)CCc1nc(N)c2[nH]cnc2n1",
        "std_free_energy": -7.102110385894775,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C(C)CCc1nc2nc[nH]c2c(N)[nH+]1",
        "std_free_energy": -0.7465003132820129,
        "relative_population": 0.2172312001995088
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=C(C)CCc1nc([NH3+])c2[nH]cnc2n1",
        "std_free_energy": -0.6517758965492249,
        "relative_population": 0.19759862135441583
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=C(C)CCc1nc(N)c2[nH]cnc2[nH+]1",
        "std_free_energy": -1.220706820487976,
        "relative_population": 0.34903378835147103
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C=C(C)CCc1nc(N)c2[nH]c[nH+]c2n1",
        "std_free_energy": -0.8299476504325867,
        "relative_population": 0.23613639009460435
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]