[
  {
    "molid": "mol15589",
    "smiles": "c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cc(-c3ccccc3)c(NCCN3CCOCC3)nn2)cc1",
        "std_free_energy": -6.260577201843262,
        "relative_population": 1.0
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)nn2)cc1",
        "std_free_energy": -6.876131534576416,
        "relative_population": 0.9197138027264161
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "c1ccc(-c2cc(-c3ccccc3)c([NH2+]CC[NH+]3CCOCC3)nn2)cc1",
        "std_free_energy": 1.9491417407989502,
        "relative_population": 0.2949302035786019
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)n[nH+]2)cc1",
        "std_free_energy": 1.6266651153564453,
        "relative_population": 0.40716371623379316
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "c1ccc(-c2cc(-c3ccccc3)c(NCC[NH+]3CCOCC3)[nH+]n2)cc1",
        "std_free_energy": 1.9411319494247437,
        "relative_population": 0.2973020191726088
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.8099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.42000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]