5364651
  -OEChem-06052402233D

 42 41  0     0  0  0  0  0  0999 V2000
   -2.1726    0.3657    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.1029   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    1.8002   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.1578    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -0.6773   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -1.3998    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    2.8893    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918    2.4553   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -2.0872    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -2.6571   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    2.7350   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    2.5943    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -3.1250   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -3.9484    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    0.3122    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.1126   -0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -0.1098   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042   -0.0872    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5199    2.0414    0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    1.8440   -1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867    1.1346   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.1528    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -0.6287   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.4447    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9115   -1.4417   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -1.3890    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652    2.9006    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    3.8657    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    2.4862   -1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102    3.3076    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   -2.3320   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -2.1341    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -2.6812   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -2.6110    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    2.7500   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.5927    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -3.1259   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666   -2.9273    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -4.1252    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915   -4.0472   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -3.9756    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -4.8121   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364651

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
13
11
7
18
9
4
17
12
10
22
15
16
14
6
20
19
23
5
21
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 -0.29
35 0.15
36 0.15
7 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 14 hydrophobe
3 1 5 9 hydrophobe
3 2 6 10 hydrophobe
3 3 7 11 hydrophobe
3 4 8 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DBAB00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.0151

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
12038231 1 18050285868980961363
12839892 36 18338216233915714640
1420 336 18192434065087577651
14251705 54 18338517546581155571
14251717 144 17834394897188401735
14251757 5 17619652193198464478
14916288 52 18267024959712319166
15110567 62 17833833051226912883
152267 14 18341040822715041358
16719943 64 16968017736040324290
19930381 70 18265613371856673923
20645477 70 17398097735837312041
4283 87 17480293909114959215
5283384 97 17694491942865837799
8199 65 17906173202008411413
9795274 37 18333166180471006179

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
6.8
5.8
0.68
2.4
2.76
0
5.49
-0.08
-1.04
0.09
-0.01
-0.04
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.992

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$