[
  {
    "molid": "mol3004",
    "smiles": "O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CCCC2(CCN(c3c[nH+]c4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12",
        "std_free_energy": -0.19229570031166077,
        "relative_population": 0.21103368966788735
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CCCC2(CC[NH+](c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12",
        "std_free_energy": -1.2676907777786255,
        "relative_population": 0.6185715479117418
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1CCCC2(CCN(c3cnc4ccccc4[nH+]3)CC2)N1Cc1c[nH]c2ccccc12",
        "std_free_energy": 0.021604210138320923,
        "relative_population": 0.17039476242037083
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1CCCC2(CC[NH+](c3cnc4ccccc4[nH+]3)CC2)N1Cc1c[nH]c2ccccc12",
        "std_free_energy": 12.1123628616333,
        "relative_population": 0.889325351302746
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C1CCCC2(CC[NH+](c3c[nH+]c4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12",
        "std_free_energy": 14.451313972473145,
        "relative_population": 0.08575651262918979
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Novartis"
      }
    ]
  }
]