[
  {
    "molid": "mol2666",
    "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1",
        "std_free_energy": -2.694580078125,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)CN3)c2n1",
        "std_free_energy": -7.612613677978516,
        "relative_population": 0.424008008120637
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -7.787148475646973,
        "relative_population": 0.5048630173962632
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H](NCc4cc5c(c[nH+]4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -4.04613733291626,
        "relative_population": 0.1963513282382716
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "N#Cc1ccc2cccc(CC[C@H]3CC[C@H]([NH2+]Cc4cc5c(cn4)OCCO5)C[NH2+]3)c2n1",
        "std_free_energy": -5.37473726272583,
        "relative_population": 0.7413741884157254
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]