[
  {
    "molid": "mol29933",
    "smiles": "CC(CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.500609874725342,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](CO)CCNc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.23014043271541595,
        "relative_population": 0.23237981869141927
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H](CO)CCNc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.7825566530227661,
        "relative_population": 0.13374793711561406
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](C[OH2+])CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 1.2070585489273071,
        "relative_population": 0.08748392536022846
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C[OH2+])[C@@H](O)[C@H]1O",
        "std_free_energy": 1.6959909200668335,
        "relative_population": 0.05365221182595037
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[C@H](CO)CCNc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.9009816646575928,
        "relative_population": 0.118810757073691
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "C[C@H](CO)CC[NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.12216237187385559,
        "relative_population": 0.25887653349090467
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C[C@H](CO)CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1[OH2+]",
        "std_free_energy": 1.162312388420105,
        "relative_population": 0.09148739715876032
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]