[
  {
    "molid": "mol585",
    "smiles": "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
        "std_free_energy": -3.185669422149658,
        "relative_population": 1.0
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        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CCN2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
        "std_free_energy": -7.115208625793457,
        "relative_population": 0.2086492382030831
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        "id": "1_2",
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        "smiles": "COc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
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        "relative_population": 0.633111519794855
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        "id": "1_3",
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        "smiles": "COc1ccc(CCN2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
        "std_free_energy": -6.838662147521973,
        "relative_population": 0.15823924200206185
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        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH+]2CCC([NH2+]c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
        "std_free_energy": -4.632294654846191,
        "relative_population": 0.3427404697642798
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(CCN2CCC([NH2+]c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
        "std_free_energy": -2.711681842803955,
        "relative_population": 0.05021735583967821
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1",
        "std_free_energy": -5.203919410705566,
        "relative_population": 0.607042174396042
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.84,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]