[
  {
    "molid": "mol15142",
    "smiles": "CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -2.8476295471191406,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)N/C=[NH+]/c1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -8.2059965133667,
        "relative_population": 0.8388089423325472
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N/C=N/c1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -6.556603908538818,
        "relative_population": 0.16119105766745284
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)N/C=[NH+]/c1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -5.8787665367126465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.57999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]