16205756
  -OEChem-09042104243D

 34 34  0     0  0  0  0  0  0999 V2000
    1.6157   -1.0342    0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    1.2431    0.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -0.8929    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466    0.0019   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -2.2917    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.3248    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366    0.1903   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269   -0.6936   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.2480    0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    0.1197    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -0.5195   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960    1.4221    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862    0.5383   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -0.2240   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552    0.7390   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800    0.4781   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.4187   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.0042   -0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -2.7089   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -2.3096    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826   -2.9819    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    0.7498    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.8151    2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.4808    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -1.5184   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    1.9458    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949   -1.2067   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    2.2461    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7566    0.6742    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721   -1.2626   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959    1.7754   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    0.8064    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3415    1.0374   -1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731   -0.5829   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16205756

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 0.71
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 -0.29
16 0.14
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.28
30 0.15
31 0.15
4 0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00F747BC00000001

> <PUBCHEM_MMFF94_ENERGY>
43.0494

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18407763633457554387
11045977 3 13045951230597817540
12119455 92 17603584123231605970
12186901 62 17704068474189017013
12236239 1 18409446964806829117
12251169 10 11818995175296087907
12346645 44 18335981974178428659
12507557 5 15936415550004349773
12815109 37 10807935955403331380
12916748 109 18411143527990539060
14911166 2 18412546531077380988
14943859 89 17458062677285323762
17834072 8 17132114628099809092
18186145 218 18343007909029824504
187816 3 17632298982040674418
200 152 12823300083086567206
20279233 1 15068624842978978225
20300324 65 18131069350663523157
20325693 3 17489586758207109365
204376 136 17022624177879268034
20645477 56 18114184168208010222
20645477 70 17346047671548952782
20671657 53 14692571048093185058
21033648 29 16298652984580652916
21119208 17 17561362885304386092
21267235 1 18201721799470245231
22094290 60 17632855326450458413
22224240 67 16950288416575009929
22854114 59 15502374517345332816
2297311 6 17346321513851832453
23175994 123 14549017701985251827
23198884 109 18412270545216658908
23402539 116 18342173367151691724
23402655 69 18343018848285127637
23536379 177 17989489598194824276
23559900 14 15769486608813477666
24859131 72 11169908385822461883
25 1 18410572864481686474
26918003 58 11241972585562418997
2916195 48 18272079531130658032
296302 2 16153419520338606965
347723 3 16988849358380572810
366044 4 18259704505989582450
474 4 18114185245649066397
4990 188 17989210334851977604
59755656 520 17967253100251124618
83771 10 11024107637994937938

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.62
1.48
1.09
9.84
0.47
-0.3
-3.85
3.22
-0.56
-0.24
-0.26
0.12
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.05

> <PUBCHEM_SHAPE_VOLUME>
183.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$