22404535
  -OEChem-04262422273D

 38 38  0     0  0  0  0  0  0999 V2000
    2.1481   -1.2903    0.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981   -1.5127    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.3269    0.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803   -1.9854   -1.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    1.8826    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    1.2939   -1.5697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.2743    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -2.5572    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    0.0896    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -2.5125   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801   -0.2963   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.0136   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -1.3391   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.6043   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.6290    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    1.9904    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.3480    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660    1.6576    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    1.7975   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    1.3923   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9268   -1.4821    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -2.0444    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -3.3359    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -2.7731    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666    0.1266    2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    0.8640    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -2.2445   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1726   -3.4869   -0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    2.3862    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    1.6706    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477   -1.6461    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267    3.0163    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7343    0.0889    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227    2.4184    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596    1.0167   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005    1.7224   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    2.7738   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    2.1320    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22404535

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
6
18
54
11
39
24
64
59
61
44
56
29
51
46
65
47
31
33
34
67
5
48
41
45
43
27
2
36
22
52
66
10
55
4
60
21
19
17
8
57
38
9
20
14
26
50
7
28
62
63
32
30
25
58
12
53
49
16
35
23
37
3
15
13
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.09
12 0.09
13 0.63
14 0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.43
20 0.63
3 -0.56
31 0.15
32 0.15
33 0.15
34 0.15
38 0.5
4 -0.57
5 -0.65
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 20 anion
6 11 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0155DDB700000001

> <PUBCHEM_MMFF94_ENERGY>
52.9257

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.585

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18411139147783325892
10681291 71 18410580595617809746
10906281 52 18200318694137923689
12403814 3 18114453470968017453
13583140 156 17098319909980890522
14341114 328 18040433295782019602
14787075 74 18334293184558723939
14790565 3 18410862078921250056
14840074 17 17458915945759236972
15163728 17 16916238637338139009
15342168 16 18410854326304495807
15475509 84 12865266874293495849
15575132 122 18040156214768148396
23559900 14 17770510737257000958
3729539 64 15912227325365003676
38570 142 17895209830967826222
4409770 3 15883199909297197234
44154327 71 18410572851754832352
7064713 232 18340477903147403976
7808743 9 18340205301725867146

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
10.54
2.87
1.32
9.42
0.87
0.23
-6.14
-1.1
0.87
0.34
0.76
0.04
-2.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.747

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$