53930276
 OpenBabel05082101323D

 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.2145    0.5488   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9963   -0.8711   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    1.6254    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509   -1.1760    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5502   -0.3210   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.5876    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.2707   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.0544    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    0.8033   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    0.4792    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632   -0.7171   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    0.6965   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7758    0.6639   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -1.0057    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3838   -1.5951   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505    1.2501    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4889    2.3387    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    2.2243   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -2.1373    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048    0.6125   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896   -1.5698    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    1.2555   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.0479    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    1.8089   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    1.2788    0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -0.8921   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   -1.5394   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  3  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  3  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  3  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53930276

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
38
19
28
33
5
27
16
18
10
4
26
21
8
24
22
12
6
20
29
32
23
17
35
9
34
15
13
14
36
7
37
31
39
25
30
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
10 -0.15
11 -0.3
19 0.15
2 0.14
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
4 -0.29
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 3 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0336E92400000026

>  <PUBCHEM_MMFF94_ENERGY>
18.636

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18340491157242399387
11287383 113 8142079867129356382
124424 183 18202565094080166761
14123238 8 10015863184896033266
14251718 22 9727626216090854462
15242439 84 18411699893964752462
15501527 16 18412830166359669489
17834072 33 18410574024085894198
17834072 8 18410293584301673702
17834076 25 16732701653643547642
18186145 218 17240757428212300284
1986462 14 18409450310338471807
200 152 17132113537135638584
20279233 1 17989214754051792710
20300324 65 18201716271731400925
20621476 66 18341339885777696145
20645477 56 18412547592118964873
20645477 70 17988931024687055654
20719005 15 18410011052552063278
20724930 69 18410295779125043697
20767249 13 15769775758363859814
22485316 2 18272930553130296486
23218964 4 18334292033549432870
23402539 116 17988920067892816477
23402655 69 18411139156267602878
23532345 12 18260270780073526900
4214541 1 18410575088968595717
42788 4 18409166627970006494
59345605 10 9150877378582095989
6430166 295 18410291406542264212
77779 3 18408605885424079462

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
11.59
1.25
0.67
6.77
0.2
-0.01
0.82
-0.74
-1.08
0.09
-0.15
0.03
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
423.161

>  <PUBCHEM_SHAPE_VOLUME>
140.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
