[
  {
    "molid": "mol2903",
    "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -6.330499649047852,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH+]2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -1.8934537172317505,
        "relative_population": 0.46319812663081955
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -1.7739256620407104,
        "relative_population": 0.41101381482855026
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)[nH+]c4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": -0.001970931887626648,
        "relative_population": 0.06987249607595306
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(N2CCC3(CCCN(Cc4[nH+]n(C)nc4-c4ccccc4)C3=O)CC2)n1",
        "std_free_energy": 0.22085842490196228,
        "relative_population": 0.05591556246467716
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]