[
  {
    "molid": "mol29941",
    "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -7.734072208404541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c([NH2+]Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.9910098314285278,
        "relative_population": 0.16770742481680698
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H]([OH2+])[C@@H]1O",
        "std_free_energy": 1.0613911151885986,
        "relative_population": 0.15630975671636588
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2c[nH+]c3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 1.1435444355010986,
        "relative_population": 0.14398171871894372
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)[nH+]cnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.46648848056793213,
        "relative_population": 0.28336683446343214
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc[nH+]c32)[C@H](O)[C@@H]1O",
        "std_free_energy": 0.9368309378623962,
        "relative_population": 0.17704427380992865
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]