[
  {
    "molid": "mol16905",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccccc4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(-c4ccccc4)ccc23)c1O",
        "std_free_energy": -2.252760171890259,
        "relative_population": 0.2609727184692727
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccccc4)ccc23)c1[O-]",
        "std_free_energy": -2.327625274658203,
        "relative_population": 0.2812604132408731
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccccc4)ccc23)c1[O-]",
        "std_free_energy": -2.78155517578125,
        "relative_population": 0.4428410397104693
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(-c4ccccc4)ccc23)c1O",
        "std_free_energy": -9.057595252990723,
        "relative_population": 0.3757540807912752
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(-c4ccccc4)ccc23)c1O",
        "std_free_energy": -8.764373779296875,
        "relative_population": 0.2802587869049169
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(-c4ccccc4)ccc23)c1O",
        "std_free_energy": -8.864237785339355,
        "relative_population": 0.30969174175299763
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]