10154345
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -2.3145   -0.4961   -0.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -0.4226   -0.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    0.4058    0.0042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1743   -0.3788    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -1.2720   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    1.2761    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -2.0363    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    1.3879    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -1.0772    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -0.1266   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.0683   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184    0.8803    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    1.7913   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529    1.0015   -0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.3413    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -1.0113    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.0142   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.6987   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    2.2447    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1380    0.7749    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -2.6739    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.6976   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -1.6795    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -0.5100    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    2.1921   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994    1.5123    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.4533   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607   -0.7147   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    0.3476    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552    1.4892    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    1.2129   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    2.3627   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    2.5017   -0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  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 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10154345

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
3 4 5 7 hydrophobe
3 9 10 12 hydrophobe
5 1 3 6 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
009AF16900000013

>  <PUBCHEM_MMFF94_ENERGY>
6.1853

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.385

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18273214166763694736
12186901 62 16343708698906651793
122479 349 18187933936527070186
124424 183 10737289043574312619
12616999 72 17489590043756981006
13675066 3 8790881878258422711
14123255 52 18336830896377247332
14251717 144 18408039619819365204
14251764 38 16950555550028562444
14415576 193 18341896230123572334
14774955 27 18041279967291407020
15342168 16 18041283270157934212
15501527 24 18342734165178603399
15775835 57 18411984663392473180
17834072 32 18117568542566880708
17959699 21 18190452762847580965
18186145 218 17822580378112167563
20279233 1 16009034955787030763
204376 136 18041001769258646370
20671657 53 12463579474019236458
21499 59 18408041818832188086
21524375 3 18410290324785778530
22096605 113 18334577914999156594
2255824 54 18194684770133820146
22926399 37 18409448098214153309
22959321 54 18409449185141358296
23532345 1 18187366493499780658
23559900 14 17700408087736423382
328317 168 18334295400640197668
449060 62 18408324376303862808
474 4 18186804712057116508
4990 188 17060341820943374908
57096353 35 18130777958596607933
59345606 38 18334860575745653868
6333272 397 18408042935549935466

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.66
1.82
0.91
2.37
0.07
-0.05
-4.52
1.91
1.49
-0.02
-0.01
-0.1
-1.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
491.514

>  <PUBCHEM_SHAPE_VOLUME>
157.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
