69246494
  -OEChem-05122405243D

 35 36  0     0  0  0  0  0  0999 V2000
    3.8341    1.2518    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    0.1205    2.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533   -3.3983   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7497    0.4016   -0.6441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403    1.7329   -1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.9418   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6573    0.1740    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.8714   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582    0.2019    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    0.0949    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175   -2.1515   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.1358    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376    0.1844    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0989   -2.2177   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8099   -1.0740    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    0.2402   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    0.2609    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    0.3163   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4078    0.3267   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3038    2.0050   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0522    3.2078    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -1.6703   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743    1.1658    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    0.8805    0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -3.0464   -0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -1.1264    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    0.2386   -2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    0.2691    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    0.3686   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379    0.1395    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -4.0826   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2078    0.3978    0.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    2.8891    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024    3.7929   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893    3.8334    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69246494

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
69
72
41
33
99
86
14
34
56
48
98
21
20
6
74
35
80
77
67
96
81
75
93
73
88
2
29
70
84
13
44
30
26
105
49
65
61
79
47
95
97
90
106
87
3
8
83
10
71
101
19
100
78
15
5
12
23
59
42
104
18
89
16
24
32
53
17
37
25
31
4
63
94
1
103
82
43
76
38
50
60
55
85
102
7
92
27
51
91
54
45
58
57
46
22
36
39
64
52
62
68
11
40
66
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.23
10 -0.18
11 -0.15
12 0.08
13 0.08
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.66
21 0.06
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.57
6 0.03
7 0.03
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
6 6 9 11 12 14 15 rings
6 7 13 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
63

> <PUBCHEM_CONFORMER_ID>
04209E1E00000009

> <PUBCHEM_MMFF94_ENERGY>
64.0745

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17979071588415989814
10554248 39 17702940306798223901
10595046 47 18271801337677259701
10670039 82 16343436028391573041
10912923 1 17847062160457249971
12236239 1 17489303045056786027
12403259 415 17822291237177645639
12616971 3 17988358170533456167
12730499 353 18409736187725336522
13533116 47 18272929397694455659
13631057 29 17983849266727483759
13955234 65 18409166589447631226
14170010 4 18412539887174671082
14251764 38 18265046934173628029
14461889 52 18188490306258551555
14528608 73 18201999962468254661
14774955 27 18337669819021854004
15342168 16 18336545022858095420
15375358 24 17749389265280139571
15961568 22 17095529521495245188
17844677 252 18337674096956831165
1813 80 17770794416217170302
18335252 98 18337673131148722339
19427546 62 18409164450200593494
19784866 34 18270399533356090632
1979834 28 18187083987942416044
200 152 18130498627367980795
20157964 124 18409444778510206767
20369508 70 18042398028930842402
204376 136 18409729590508000131
20612939 158 18342741801889054654
20645477 70 18337105670588057606
21033648 29 17676482826653731661
21033650 10 15697736842822620330
21065201 7 16371013962075690315
23081809 10 17846774088748148773
23532345 1 18409165515378356530
23559900 14 17095532738088138530
239999 70 18186519874031634810
268830 7 18339367357795994217
312423 11 17987808401349220291
474 4 18412824720208873080
5104073 3 18260552233818163587
5281201 14 18263924349901598284
543368 44 17916864741882769193
6025842 7 18413106147999375110
6034566 193 17901393608194388420
6327066 14 18192710279553056524
633830 44 18059027106654179438
90127 26 18114182978322889901
9841814 1 18189049794880048594
9999458 23 18334011675607610950

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
14
2.57
1.27
11.19
0.37
0.24
-6.22
-1.35
-7.09
-0.3
1.45
-0.28
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.719

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$