[
  {
    "molid": "mol29894",
    "smiles": "Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O",
        "std_free_energy": -7.65234375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N/C=C/C=[OH+])nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O",
        "std_free_energy": 6.159512042999268,
        "relative_population": 0.1098642396874481
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](C[OH2+])O2)c1=O",
        "std_free_energy": 6.871636390686035,
        "relative_population": 0.05389949298114826
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c(N/C=C/C=O)nc2c([nH+]cn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O",
        "std_free_energy": 5.659212112426758,
        "relative_population": 0.18118984508700792
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1c([NH2+]/C=C/C=O)nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O",
        "std_free_energy": 5.836803913116455,
        "relative_population": 0.1517073822699564
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cn1c(N/C=C/C=O)[nH+]c2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O",
        "std_free_energy": 4.664586544036865,
        "relative_population": 0.48988512157964664
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]