[
  {
    "molid": "mol3005",
    "smiles": "O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CCCC2(CC[NH+](c3cnc4ccccc4n3)CC2)N1Cc1ccccc1",
        "std_free_energy": -0.2800917625427246,
        "relative_population": 0.4599284040190104
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CCCC2(CCN(c3c[nH+]c4ccccc4n3)CC2)N1Cc1ccccc1",
        "std_free_energy": 0.3263009190559387,
        "relative_population": 0.2508056038312349
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CCCC2(CCN(c3cnc4ccccc4[nH+]3)CC2)N1Cc1ccccc1",
        "std_free_energy": 0.18363241851329803,
        "relative_population": 0.2892659921497548
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1CCCC2(CCN(c3c[nH+]c4ccccc4[nH+]3)CC2)N1Cc1ccccc1",
        "std_free_energy": 15.876154899597168,
        "relative_population": 0.12099742765643091
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C1CCCC2(CC[NH+](c3cnc4ccccc4[nH+]3)CC2)N1Cc1ccccc1",
        "std_free_energy": 13.934904098510742,
        "relative_population": 0.8430447892888185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Novartis"
      }
    ]
  }
]