[
  {
    "molid": "mol7042",
    "smiles": "CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
        "std_free_energy": -6.223327159881592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ncc(N)c([NH2+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
        "std_free_energy": -1.526960849761963,
        "relative_population": 0.14662642688388314
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ncc([NH3+])c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
        "std_free_energy": -2.110079050064087,
        "relative_population": 0.262698303503406
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)c[nH+]1",
        "std_free_energy": -1.816385269165039,
        "relative_population": 0.1958428315777688
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n1",
        "std_free_energy": -2.082609176635742,
        "relative_population": 0.2555802282682852
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN(C)c1ncc(N)c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[nH+]1",
        "std_free_energy": -1.475359559059143,
        "relative_population": 0.1392522097666568
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]