[
  {
    "molid": "mol26189",
    "smiles": "NC1=NC2NN=NC2C(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@H]2NN=N[C@H]2C(N)=N1",
        "std_free_energy": -5.733969688415527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
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        "smiles": "NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=N1",
        "std_free_energy": -5.109679222106934,
        "relative_population": 0.5980892376454764
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        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@H]2NN=N[C@H]2C(N)=[NH+]1",
        "std_free_energy": -3.5228140354156494,
        "relative_population": 0.12234865330944658
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        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@H]2NN=[NH+][C@H]2C(N)=N1",
        "std_free_energy": -2.8866519927978516,
        "relative_population": 0.0647615938623482
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        "id": "1_4",
        "charge": 1,
        "smiles": "NC1=NC(N)=[NH+][C@H]2NN=N[C@@H]12",
        "std_free_energy": -4.085649013519287,
        "relative_population": 0.21480051518272877
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC1=N[C@H]2N[NH+]=[NH+][C@H]2C(N)=N1",
        "std_free_energy": 4.317538261413574,
        "relative_population": 0.4564175708169458
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "NC1=NC(N)=[NH+][C@H]2[NH2+]N=N[C@@H]12",
        "std_free_energy": 5.438377380371094,
        "relative_population": 0.14879492222903237
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "NC1=N[C@H]2[NH2+]N=N[C@H]2C(N)=[NH+]1",
        "std_free_energy": 5.570188522338867,
        "relative_population": 0.13041971869466754
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      {
        "id": "2_9",
        "charge": 2,
        "smiles": "NC1=N[C@H]2[NH2+][NH+]=N[C@H]2C(N)=N1",
        "std_free_energy": 5.2603559494018555,
        "relative_population": 0.1777877508734033
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]