[
  {
    "molid": "mol2628",
    "smiles": "C#CCNC1=Nc2ncccc2C(c2cccs2)=NC1c1cccs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCNC1=Nc2ncccc2C(c2cccs2)=N[C@H]1c1cccs1",
        "std_free_energy": -5.589380741119385,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CCNC1=Nc2ncccc2C(c2cccs2)=[NH+][C@H]1c1cccs1",
        "std_free_energy": -1.5716153383255005,
        "relative_population": 0.11884644182003859
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C#CCNC1=Nc2[nH+]cccc2C(c2cccs2)=N[C@H]1c1cccs1",
        "std_free_energy": -2.6172473430633545,
        "relative_population": 0.3381414366847226
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C#CCNC1=[NH+]c2ncccc2C(c2cccs2)=N[C@H]1c1cccs1",
        "std_free_energy": -3.090914726257324,
        "relative_population": 0.5430121214952388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]