[
  {
    "molid": "mol8274",
    "smiles": "CCCCNc1nc2cnc(C)nc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1nc2cnc(C)nc2n1C",
        "std_free_energy": -6.382106304168701,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1[nH+]c2cnc(C)nc2n1C",
        "std_free_energy": -2.283156156539917,
        "relative_population": 0.28506517640266993
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1nc2c[nH+]c(C)nc2n1C",
        "std_free_energy": -2.157198190689087,
        "relative_population": 0.2513282559649001
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1nc2cnc(C)nc2n1C",
        "std_free_energy": -1.9390361309051514,
        "relative_population": 0.20206669529246188
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCNc1nc2cnc(C)[nH+]c2n1C",
        "std_free_energy": -2.1970250606536865,
        "relative_population": 0.26153987233996806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]