[
  {
    "molid": "SAMPL8-19",
    "smiles": "COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)cn1",
        "std_free_energy": -6.257302761077881,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)[nH+]c2=O)cn1",
        "std_free_energy": 1.0851030349731445,
        "relative_population": 0.21034969670951648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ncc(Cc2c[nH]c(SCc3nc4ccccc4n3C)nc2=O)c[nH+]1",
        "std_free_energy": 1.2151618003845215,
        "relative_population": 0.18469625350591637
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ncc(Cc2c[nH]c(SCc3[nH+]c4ccccc4n3C)nc2=O)cn1",
        "std_free_energy": 0.028721898794174194,
        "relative_population": 0.6049540497845672
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ncc(Cc2c[n-]c(SCc3nc4ccccc4n3C)nc2=O)cn1",
        "std_free_energy": -3.8817851543426514,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "SAMPL8"
      },
      {
        "pka_value": 4.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]