[
  {
    "molid": "mol17943",
    "smiles": "CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1",
        "std_free_energy": -5.1664509773254395,
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        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1",
        "std_free_energy": -3.411764144897461,
        "relative_population": 0.14744805122999766
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        "id": "1_6",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3nc2s1",
        "std_free_energy": -8.763431549072266,
        "relative_population": 0.88489806781814
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        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH2+]c1nc2c(O)c3cc(F)ccc3nc2s1",
        "std_free_energy": 5.201296806335449,
        "relative_population": 0.6051985919852659
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        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1[nH+]c2c(O)c3cc(F)ccc3nc2s1",
        "std_free_energy": 6.463848114013672,
        "relative_population": 0.17122960029903284
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1nc2c(O)c3cc(F)ccc3[nH+]c2s1",
        "std_free_energy": 6.332573413848877,
        "relative_population": 0.1952498553491478
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCNc1nc2c([O-])c3cc(F)ccc3nc2s1",
        "std_free_energy": 3.7143630981445312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]