[
  {
    "molid": "mol12038",
    "smiles": "CC1=Nc2nccnc2C(C2C(=O)CC(C)(C)CC2=O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1",
        "std_free_energy": -5.83486270904541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=Nc2ncc[nH+]c2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1",
        "std_free_energy": -0.07709566503763199,
        "relative_population": 0.13697293286874002
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=Nc2[nH+]ccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1",
        "std_free_energy": -0.41505709290504456,
        "relative_population": 0.19204788920596552
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=[NH+]c2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)N1",
        "std_free_energy": -1.6660504341125488,
        "relative_population": 0.6709791779252945
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=Nc2nccnc2[C@@H]([C-]2C(=O)CC(C)(C)CC2=O)N1",
        "std_free_energy": 0.9664120674133301,
        "relative_population": 0.2892293744473236
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=Nc2nccnc2[C@@H](C2C(=O)CC(C)(C)CC2=O)[N-]1",
        "std_free_energy": 0.06904832273721695,
        "relative_population": 0.7095165348043945
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]