[
  {
    "molid": "mol12043",
    "smiles": "CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.603878974914551,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)=CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.33443063497543335,
        "relative_population": 0.320216809338751
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)=CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.6684076189994812,
        "relative_population": 0.22929773491016106
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)=CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.7934355735778809,
        "relative_population": 0.20234888417106978
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)=CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.5894496440887451,
        "relative_population": 0.2481365715800182
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]