[
  {
    "molid": "mol26188",
    "smiles": "NC1=NC2NC=NC2C(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@H]2NC=N[C@@H]2C(N)=N1",
        "std_free_energy": -2.9789719581604004,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@@H]2NC=N[C@@H]2C(N)=[NH+]1",
        "std_free_energy": -8.992542266845703,
        "relative_population": 0.44273174826809936
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=NC(N)=[NH+][C@@H]2NC=N[C@H]12",
        "std_free_energy": -8.642866134643555,
        "relative_population": 0.3120888491073801
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@@H]2NC=[NH+][C@@H]2C(N)=N1",
        "std_free_energy": -8.401568412780762,
        "relative_population": 0.2451794026245206
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC1=N[C@@H]2NC=[NH+][C@@H]2C(N)=[NH+]1",
        "std_free_energy": -1.4640337228775024,
        "relative_population": 0.32021116353865264
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC1=NC(N)=[NH+][C@@H]2NC=[NH+][C@H]12",
        "std_free_energy": -2.193786144256592,
        "relative_population": 0.6642994891075837
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NC1=[NH+][C@@H]2NC=[NH+][C@@H]2C(N)=[NH+]1",
        "std_free_energy": 2.8729400634765625,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC1=N[C@@H]2[N-]C=N[C@@H]2C(N)=N1",
        "std_free_energy": 8.821494102478027,
        "relative_population": 0.9746584181171507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.09,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]