95978
  -OEChem-09042104153D

 32 31  0     0  0  0  0  0  0999 V2000
    0.3991    0.1683   -0.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    1.8614    0.4492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -0.7907   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.2198   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2842    0.2470    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7028    0.2423   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    0.6666    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4387   -0.6728   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959   -0.1699    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.9702    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.8689   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469   -0.2309    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.1595   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.2281   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555   -1.2557   -0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    1.2717   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926    0.2682    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3474   -0.2055   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3752    1.0564   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.6535    1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733    1.6966   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -0.6795   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -1.7013    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917    0.1276    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265   -0.8896    1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    0.7120    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308   -1.6866    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -2.3969   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163   -2.7635    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6771   -0.2465    1.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0122    0.7839    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5589   -0.9015    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 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
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95978

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
6 0.06
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
3 3 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000176EA00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4986

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 38 18334018298188432467
12251169 10 18131067155819047637
12616999 72 18113911446243189518
14123238 8 11959729370155155433
14251717 144 18334295344595139507
14252887 29 17988648467272746638
14455015 7 17822301175821821307
15477762 27 18186523185445716470
177051 138 18341333309886710566
17834074 16 18186526514103854427
17834076 25 12679461993252217073
20432913 95 18335708234654219659
20645477 70 18040437689327977378
20871998 22 18270965626950999798
21119208 17 11891334235752421002
21501925 9 18343862216663821744
22485316 2 18411980282509955167
2255824 54 18338520862433305292
3060560 45 14634868664924569602
4047638 21 10447926170102879510
42 15 18409731759719302431
4990 188 14779546772852080889
522135 26 18259707808761176997
5374978 207 17132117944188822497
94968 8 18334297535339514798

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.58
1.38
0.88
13.6
0.16
0.05
2.91
1.93
-1.24
0.12
-0.58
-0.03
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.92

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$