[
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    "molid": "mol18252",
    "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc(I)c1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc(I)c1)c1ccccn1",
        "std_free_energy": -4.68792724609375,
        "relative_population": 0.9475714148408655
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1cccc(I)c1)c1cccc[nH+]1",
        "std_free_energy": 2.438093423843384,
        "relative_population": 0.7009373225200226
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\N=C(/S)N/N=C(\\S)Nc1cccc(I)c1)c1ccccn1",
        "std_free_energy": 4.259115695953369,
        "relative_population": 0.11345385602397692
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      {
        "id": "1_9",
        "charge": 1,
        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\S)Nc1cccc(I)c1)c1ccccn1",
        "std_free_energy": 4.049772262573242,
        "relative_population": 0.13987366645892518
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/[S-])N/N=C(\\S)Nc1cccc(I)c1)c1ccccn1",
        "std_free_energy": -4.955771446228027,
        "relative_population": 0.7936114540082625
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      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\[S-])Nc1cccc(I)c1)c1ccccn1",
        "std_free_energy": -3.341914653778076,
        "relative_population": 0.15802246340816545
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]