[
  {
    "molid": "mol8116",
    "smiles": "CCC(C)Nc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](C)Nc1ncc2nccnc2n1",
        "std_free_energy": -7.564027309417725,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](C)Nc1nc2nccnc2c[nH+]1",
        "std_free_energy": -2.0609290599823,
        "relative_population": 0.19026585833815154
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@H](C)[NH2+]c1ncc2nccnc2n1",
        "std_free_energy": -2.822660446166992,
        "relative_population": 0.4075459694204607
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@H](C)Nc1ncc2nccnc2[nH+]1",
        "std_free_energy": -1.9948687553405762,
        "relative_population": 0.1781030016497205
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@H](C)Nc1ncc2ncc[nH+]c2n1",
        "std_free_energy": -1.7718734741210938,
        "relative_population": 0.1425035287651625
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[C@H](C)Nc1ncc2[nH+]ccnc2n1",
        "std_free_energy": -1.2141109704971313,
        "relative_population": 0.08158164182650467
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]