[
  {
    "molid": "mol17321",
    "smiles": "CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": -5.0439677238464355,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": -7.628669738769531,
        "relative_population": 0.6757156764252297
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": -6.5352559089660645,
        "relative_population": 0.22641250089220902
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC[NH+](CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": -0.19153371453285217,
        "relative_population": 0.46649420557809324
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": 1.8028459548950195,
        "relative_population": 0.06348895347410305
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": 1.2900229692459106,
        "relative_population": 0.10602648436212687
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": 1.9415844678878784,
        "relative_population": 0.05526431582199565
      },
      {
        "id": "2_11",
        "charge": 2,
        "smiles": "CC[NH+](CCN1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3[nH+]cnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": 1.5969065427780151,
        "relative_population": 0.07800752854541965
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)[NH2+]c3ncnc(N)c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": 1.6023600101470947,
        "relative_population": 0.0775832749120797
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "CCN(CC[NH+]1CCOCC1)Cc1cccc(-c2c([C@H](C)Nc3ncnc([NH3+])c3C#N)cc3scc(C)n3c2=O)c1",
        "std_free_energy": 1.683858871459961,
        "relative_population": 0.07151112365280039
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]