[
  {
    "molid": "mol2636",
    "smiles": "COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1",
        "std_free_energy": -2.9163167476654053,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nccc(CC[C@]3(O)CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2n1",
        "std_free_energy": -8.975942611694336,
        "relative_population": 0.9036462592682373
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1",
        "std_free_energy": -6.184466361999512,
        "relative_population": 0.055421174282607406
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc2[nH+]ccc(CC[C@]3(O)CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2n1",
        "std_free_energy": -2.3016207218170166,
        "relative_population": 0.7749398203940211
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc2nccc(CC[C@]3(O)CC[C@H]([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2[nH+]1",
        "std_free_energy": -1.0342403650283813,
        "relative_population": 0.21819846061452172
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      },
      {
        "pka_value": 4.31,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Manchester"
      }
    ]
  }
]