27154
  -OEChem-05181320113D

 33 32  0     1  0  0  0  0  0999 V2000
   -4.4123    1.3924    0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592    0.1399    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -0.8568   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040   -0.3682   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740   -0.3894    0.2954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2630    0.5764    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689    0.0887   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1375    0.9825   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -1.4416   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200   -1.2594    0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    1.1355    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    1.1059   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    0.3086    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1509   -1.8202    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.0349   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.5264   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -1.3464    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -0.3163    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.5431   -0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    0.7686    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030   -0.0237   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.9509   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    1.7525    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.5411   -1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -2.4215    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8100   -1.1791    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.2309    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563   -1.5346    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.0597   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135    0.8292   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7302    1.2811    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    2.1013   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    2.2581   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  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
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27154

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
33 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 2 3 5 hydrophobe
3 4 6 7 hydrophobe
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00006A1200000002

> <PUBCHEM_MMFF94_ENERGY>
9.5163

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.855

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261107461647232845
10680689 15 18339932596645249795
11062470 55 18412828001542775036
12932764 1 17703501190117721710
13167823 11 18410008849250164874
14123238 8 18342176712757024862
14325111 11 18409730672844832094
15501527 16 18341899576119516833
17834072 33 18339923818043125334
17834072 8 18338800009553338518
18186145 218 17530681000667940922
190213 19 17240483628157583182
1986462 14 18409449193673348623
20645477 56 18411986832509291173
20645477 70 18271810086489270774
20828058 21 18343587369122199494
22485316 2 18411135844505082066
23402539 116 18412820291712586069
23402655 69 18342176674466303140
42 15 18260547810070289650
5104073 3 18409448085487358482
573450 72 18336254691442743875
6430166 295 18337669720021178869
77779 3 18409449193562546150

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
10.5
1.41
0.66
2.32
0.03
0.01
-1.37
-0.27
-0.57
-0.03
0.04
0.02
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.746

> <PUBCHEM_SHAPE_VOLUME>
144.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$