2336
  -OEChem-05042416113D

 32 36  0     0  0  0  0  0  0999 V2000
    0.3029   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.0550    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    0.8505    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -1.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1726    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    2.1658    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -2.5939    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    2.4294    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687   -2.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.6377   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -0.7305   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0763    1.5235   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -1.1413    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645    0.5854   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309    1.1802   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8064   -0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352   -2.8706    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    3.0302    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741   -3.6322    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    3.4656    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -3.1639   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    2.6582   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -1.5373   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    2.5851   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -2.1832    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    0.7911   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874    1.9595   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8571   -0.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
6 1 2 3 6 10 12 rings
6 1 2 4 7 11 13 rings
6 1 3 4 5 8 9 rings
6 2 6 7 14 15 18 rings
6 5 8 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0000092000000001

> <PUBCHEM_MMFF94_ENERGY>
74.3165

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17474107597041034351
10608611 8 18408884010416028565
10616163 171 18339363079818929087
10967382 1 18410855430179467750
11132069 177 18410569591547730472
11471102 20 18410571786144019975
11578080 2 16879900834206685870
12011746 2 18410576179958874038
12236239 1 17775286054375711001
12592029 89 18408888442484765811
12838862 33 18339059558616890888
13132413 78 18413108355306460661
13140716 1 18337945796608919304
138480 1 18050285860559955202
13862211 1 18410569565968103442
14178342 30 17763445615372071976
14790565 3 18337117885818296300
15196674 1 18410855464428410342
15442244 35 18195809570248596187
15536298 74 18343021081678437158
1601671 61 18410293597017926092
16945 1 18050005794268558020
19591789 44 18410856606889977447
200 152 18131627903002872157
20028762 73 18057603359804531679
20645477 70 18342739581122086991
20905425 154 18196653995342245622
21267235 1 18411146822167411406
21421861 104 17825665556226201026
221490 88 18408893931659022859
23227448 37 18341611563912632919
2334 1 18338799034653667234
23402539 116 18271517667692796470
23463225 33 18409166593103859436
23558518 356 17685207670521507858
23559900 14 18269270162899518230
238 59 17757506912304398541
25 1 18408037420437432942
2748010 2 18338520845395594310
335352 9 18338516339901093630
33824 294 18409446977438516850
34934 24 18411975849623768126
350125 39 18338240491626829041
3680242 22 18262798450068777842
474 4 18187085091347551309
5104073 3 18410011035229711795
6138700 20 18338520734185789854
69090 78 18341328972059457807
7364860 26 18341050731114090702
7832392 63 18341326790210946126
9709674 26 18410580591049152887
9981440 41 17255116169498128648

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
8.12
2.7
0.62
3.29
0.28
0
-1.12
0
-0.88
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.115

> <PUBCHEM_SHAPE_VOLUME>
186

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$