118658
  -OEChem-09042104313D

 24 23  0     0  0  0  0  0  0999 V2000
    1.3546    1.0062   -0.5113 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -1.2407   -0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -0.1546   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    0.5490   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -0.7304    1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    0.1610    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -0.0460   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.6935   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.0368    0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -1.2748   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -0.9699   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8254   -0.1529    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    0.9446   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    1.3766    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -1.3923    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -1.3336    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.0553    2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.7547    0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4574    1.0113   -0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    2.0829    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1026    0.6858    1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -1.9760    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -1.4126   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -1.5674    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118658

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
9
29
18
16
19
14
26
11
2
7
17
8
10
13
20
6
5
21
23
15
4
22
30
3
25
24
12
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.37
10 0.14
18 0.15
2 -0.57
3 0.23
6 -0.28
7 0.7
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 3 4 5 hydrophobe
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001CF8200000001

> <PUBCHEM_MMFF94_ENERGY>
16.3848

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336267859828096036
10857977 72 17988921201885261377
11062470 55 17967253087418651621
12251169 10 18334018293692907641
124424 183 16200154270493093574
12932764 1 17894627050100762493
14144814 61 18335137596186890899
14325111 11 18342460347965115916
14390081 3 16845291601425629513
14993402 34 18409164437199075734
15775835 57 18408888433915864912
190213 19 18408884053339275812
20645464 45 16486981708536296063
20645477 70 17023726945076761555
20828058 21 17989210373480387404
22485316 2 17385718097521734648
23235685 24 18131068225492796580
3248919 1 18272366464725438965
581208 293 17095519613110674058

> <PUBCHEM_SHAPE_MULTIPOLES>
203.78
6.79
1.26
0.9
0.44
0.13
-0.16
-0.72
-1.03
-0.42
0.02
0.25
0.13
-0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.497

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$