[
  {
    "molid": "mol17949",
    "smiles": "CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12",
        "std_free_energy": -1.8045532703399658,
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        "id": "1_1",
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        "smiles": "CC[NH+](CC)CCCNc1c2cc(C)ccc2nc2sc(SC)nc12",
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        "charge": 1,
        "smiles": "CCN(CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12",
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        "relative_population": 0.17333760524312042
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        "id": "1_3",
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        "smiles": "CCN(CC)CCCNc1c2cc(C)ccc2nc2sc(SC)[nH+]c12",
        "std_free_energy": -6.331297397613525,
        "relative_population": 0.06341828936996513
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        "id": "1_4",
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        "smiles": "CCN(CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12",
        "std_free_energy": -6.235444068908691,
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        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)nc12",
        "std_free_energy": -5.008322238922119,
        "relative_population": 0.7194385149050238
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1c2cc(C)ccc2nc2sc(SC)nc12",
        "std_free_energy": -3.9609198570251465,
        "relative_population": 0.25241351759415653
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      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCCNc1c2cc(C)ccc2[nH+]c2sc(SC)[nH+]c12",
        "std_free_energy": 14.480863571166992,
        "relative_population": 0.9906555567164935
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]