[
  {
    "molid": "mol14348",
    "smiles": "CCCCc1c(C)nc(NCC)nc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1c(C)nc(NCC)nc1O",
        "std_free_energy": -6.570631504058838,
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        "id": "1_1",
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        "smiles": "CCCCc1c(C)nc(NCC)[nH+]c1O",
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        "relative_population": 0.14647041398222516
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        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCc1c(O)nc(NCC)[nH+]c1C",
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        "relative_population": 0.4104691365745036
      },
      {
        "id": "1_4",
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        "smiles": "CCCCc1c(C)nc([NH2+]CC)nc1O",
        "std_free_energy": -2.3878848552703857,
        "relative_population": 0.44303385304442633
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1c(C)nc(NCC)nc1[O-]",
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        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
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        "pka_value": 11.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.0600004196167,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.965,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
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        "pka_value": 5.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.945,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]