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          "molfile": "\n  Marvin  01132103362D          \n\n 33 36  0  0  0  0            999 V2000\n    0.0820    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7965    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.7965   -0.1699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0820   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   -0.6325   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5109   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5109   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2254   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9398   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6543   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6543   -3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9398   -3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9398   -4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6543   -4.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3688   -4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3688   -3.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0832   -3.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0832   -2.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7977   -3.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3688   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0832   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7977   -1.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.7977   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.0832   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    4.3688   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6543   -0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    2.9398   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.2253   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5122   -0.1699    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n    6.5122    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2266    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2266   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9411   -0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  2  1  1  0  0  0  0\n  3  2  1  0  0  0  0\n  3  4  1  0  0  0  0\n  6  3  1  0  0  0  0\n  4  5  1  0  0  0  0\n  7  6  1  0  0  0  0\n 28  6  2  0  0  0  0\n  8  7  2  0  0  0  0\n  9  8  1  0  0  0  0\n 10  9  1  0  0  0  0\n  9 27  2  0  0  0  0\n 10 11  1  0  0  0  0\n 10 20  2  0  0  0  0\n 11 12  1  0  0  0  0\n 11 16  2  0  0  0  0\n 12 13  2  0  0  0  0\n 13 14  1  0  0  0  0\n 15 14  2  0  0  0  0\n 16 15  1  0  0  0  0\n 16 17  1  0  0  0  0\n 17 18  1  0  0  0  0\n 17 19  2  0  0  0  0\n 20 21  1  0  0  0  0\n 20 25  1  0  0  0  0\n 21 22  2  0  0  0  0\n 22 23  1  0  0  0  0\n 24 23  1  0  0  0  0\n 23 29  2  0  0  0  0\n 25 24  2  0  0  0  0\n 25 26  1  0  0  0  0\n 27 26  1  0  0  0  0\n 27 28  1  0  0  0  0\n 29 30  1  0  0  0  0\n 29 32  1  0  0  0  0\n 30 31  1  0  0  0  0\n 32 33  1  0  0  0  0\nM  CHG  1  29   1\nM  END",
          "smiles": "CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2-c4ccccc4C(=O)O",
          "formula": "C28H31N2O3",
          "atropisomerism": "No",
          "charge": 1,
          "count": 1,
          "stereochemistry": "ACHIRAL",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "af0cd295-0f21-4aed-8d3c-c5469e62fa0b"
          },
          "defined_stereo": 0,
          "ez_centers": 0,
          "molecular_weight": "443.5584",
          "optical_activity": "NONE",
          "stereo_centers": 0
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "58bc6398-e016-43e3-a54b-e3d2d6663bc9",
      "version": "9",
      "structure": {
        "id": "6f59d33d-e1c9-4602-8e6c-4144a55763c1",
        "molfile": "\n   JSDraw209272113062D\n\n 53 55  0  0  0  0            999 V2000\n   41.6397   -7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   40.2887   -6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   40.2887   -4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   38.9377   -3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   37.5869   -4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   36.2360   -3.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   36.2360   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   34.8850   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   34.8850   -4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   33.5340   -3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   37.5869   -6.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   38.9379   -7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   41.6397   -3.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   42.9907   -4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   42.9907   -6.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   44.3415   -7.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   45.6926   -6.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   45.6926   -4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   44.3415   -3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   47.0436   -3.8999    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\n   47.0436   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   48.3944   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   48.3944   -4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   49.7454   -3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   41.6397   -9.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   42.9907  -10.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   44.3415   -9.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   44.3415   -8.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   45.6926  -10.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   42.9907  -11.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   41.6397  -12.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   40.2887  -11.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   40.2887  -10.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   48.9040   -9.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   50.4639   -9.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   51.2437  -10.6977    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   51.2437   -7.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   48.1240  -10.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   46.5640  -10.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   45.7841  -12.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   44.2241  -12.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   43.4441  -13.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   41.8842  -13.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   41.1042  -14.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   39.5443  -14.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   38.7645  -16.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   37.2043  -16.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   36.4245  -17.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   34.8646  -17.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   34.0846  -18.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   32.5247  -18.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   31.7447  -20.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   30.1847  -20.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n 19 18  1  0  0  0  0\n 14 19  2  0  0  0  0\n 18 20  2  0  0  0  0\n 20 21  1  0  0  0  0\n 21 22  1  0  0  0  0\n 20 23  1  0  0  0  0\n 23 24  1  0  0  0  0\n  1 15  2  0  0  0  0\n  1 25  1  0  0  0  0\n 25 26  1  0  0  0  0\n 26 27  1  0  0  0  0\n 27 28  1  0  0  0  0\n 27 29  2  0  0  0  0\n 26 30  2  0  0  0  0\n 30 31  1  0  0  0  0\n 32 31  2  0  0  0  0\n 33 32  1  0  0  0  0\n 25 33  2  0  0  0  0\n  1  2  1  0  0  0  0\n  2  3  2  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  2  0  0  0  0\n  5  6  1  0  0  0  0\n  6  7  1  0  0  0  0\n  7  8  1  0  0  0  0\n  6  9  1  0  0  0  0\n  9 10  1  0  0  0  0\n 11  5  1  0  0  0  0\n 12 11  2  0  0  0  0\n  2 12  1  0  0  0  0\n  3 13  1  0  0  0  0\n 14 13  1  0  0  0  0\n 15 14  1  0  0  0  0\n 15 16  1  0  0  0  0\n 16 17  2  0  0  0  0\n 17 18  1  0  0  0  0\n 34 35  1  0  0  0  0\n 35 36  1  0  0  0  0\n 35 37  2  0  0  0  0\n 34 38  1  0  0  0  0\n 38 39  1  0  0  0  0\n 39 40  1  0  0  0  0\n 40 41  1  0  0  0  0\n 41 42  1  0  0  0  0\n 42 43  1  0  0  0  0\n 43 44  1  0  0  0  0\n 44 45  1  0  0  0  0\n 45 46  1  0  0  0  0\n 46 47  1  0  0  0  0\n 47 48  1  0  0  0  0\n 48 49  1  0  0  0  0\n 49 50  1  0  0  0  0\n 50 51  1  0  0  0  0\n 51 52  1  0  0  0  0\n 52 53  1  0  0  0  0\nM  CHG  2  20   1  36  -1\nM  END",
        "smiles": "CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2-c4ccccc4C(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-]",
        "formula": "C28H31N2O3.C18H35O2",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "727.0284",
        "optical_activity": "NONE",
        "references": [
          "fb610b38-281e-4128-8aa8-09008a46718c",
          "6311e960-8729-438a-81af-8b4a1de01383"
        ],
        "stereo_centers": 0
      },
      "unii": "P867J78P1Y"
    }
  ]
}