[
  {
    "molid": "mol2688",
    "smiles": "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -3.0806326866149902,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -7.5258026123046875,
        "relative_population": 0.3531486129142481
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1",
        "std_free_energy": -6.481603622436523,
        "relative_population": 0.12429900308195219
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ccc(=O)n(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -7.852090358734131,
        "relative_population": 0.4893983181874796
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1ccc2ccc(=O)n(CC[NH+]3CCC(NCc4cc5c(c[nH+]4)OCCO5)CC3)c2n1",
        "std_free_energy": -4.920293807983398,
        "relative_population": 0.07444224141430315
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1ccc2ccc(=O)n(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1",
        "std_free_energy": -7.420908451080322,
        "relative_population": 0.9074497427953399
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]