5460755
  -OEChem-05102423493D

 72 84  0     0  0  0  0  0  0999 V2000
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   -1.4082    3.5702   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368   -0.8759    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    3.0047   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -3.6739    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961   -0.5656   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    0.5656    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    3.6740   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6269   -2.7981   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9133   -1.6382    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    3.7430    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379   -5.0741    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -1.2285   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4518   -4.9715   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -3.4359   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    1.3840    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6426   -1.3840   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4869    5.1450    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -5.7964    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1993   -0.4472    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.4472   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431    5.7965    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1415    0.9556    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7865   -6.6783   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486   -5.3718   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  2  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
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  6 18  2  0  0  0  0
  6 30  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  2  0  0  0  0
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 13 37  1  0  0  0  0
 14 32  1  0  0  0  0
 14 38  1  0  0  0  0
 15 33  1  0  0  0  0
 15 39  1  0  0  0  0
 16 34  1  0  0  0  0
 16 40  1  0  0  0  0
 17 35  1  0  0  0  0
 17 41  1  0  0  0  0
 18 36  1  0  0  0  0
 18 42  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5460755

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
40 -0.15
41 -0.15
42 -0.15
43 -0.15
44 -0.15
45 -0.15
46 -0.15
47 -0.15
48 -0.15
49 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
70 0.15
71 0.15
72 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
6 1 2 13 14 37 38 rings
6 1 7 13 19 25 31 rings
6 11 12 23 24 47 48 rings
6 2 8 14 20 26 32 rings
6 3 7 15 19 39 43 rings
6 3 9 15 21 27 33 rings
6 4 10 16 22 28 34 rings
6 4 8 16 20 40 44 rings
6 5 11 17 23 29 35 rings
6 5 9 17 21 41 45 rings
6 6 10 18 22 42 46 rings
6 6 12 18 24 30 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0053531300000001

> <PUBCHEM_MMFF94_ENERGY>
217.7952

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.166

> <PUBCHEM_SHAPE_FINGERPRINT>
10075450 59 17913506640456546895
10439779 11 18410003334944569882
10677394 353 18047457934888662186
11331860 1 18410575080373392868
13347071 3 18341614884243761402
15001296 14 18191298493046591024
15320291 9 18410844465011884032
15320467 1 18410855468718096388
15400415 2 18122624960014398472
15538507 32 18410854361561221463
19301676 85 18266170816057342599
22311459 1 18410573998041627814
54131252 217 16607374748734249629
9961470 85 18196926884695558497

> <PUBCHEM_SHAPE_MULTIPOLES>
987.82
13.23
13.23
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
2392.249

> <PUBCHEM_SHAPE_VOLUME>
420.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$