5281146
  -OEChem-09042105383D

 21 20  0     0  0  0  0  0  0999 V2000
   -4.7220    1.1434    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -1.1645   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    0.2002    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.0604   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    1.0851   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740   -0.8271    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.6138    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    0.5291   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.4392    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9090    0.3135   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -0.2389    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216    0.1367   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -0.0640    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    1.2309    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091    0.5788   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    2.1094    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5118    0.5742    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.8550   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341   -0.0383    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7956    0.2101   -0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    1.5877    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 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  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  3  0  0  0  0
 11 13  3  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281146

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.2
14 0.15
18 0.15
2 -0.57
3 -0.14
4 0.71
5 0.28
6 -0.09
7 -0.06
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0050957A00000001

> <PUBCHEM_MMFF94_ENERGY>
10.0712

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17240203231766212076
10968037 39 11384114150340126864
117890 112 18410012139600795300
12091667 2 18341613741402801895
12714333 28 17918274246958792152
13288520 33 9799689299334337555
13533116 47 17458334210050976882
14123238 8 17967531285572672758
1420 363 12179844992175794928
14350574 20 10231752284456995482
14729087 3 18342171168297416536
15048467 5 18408885135744997780
15242439 84 17203889682478512018
15501527 16 18410857646757086953
15716309 27 11818997387251750736
17834072 8 17132112446245704432
17834076 25 18410855469319489574
187816 3 15482953856254173990
20281389 69 18260264136276318140
20621476 8 18187364295025138254
20645477 56 18341892995680843647
20645477 70 17274833398582015534
20767249 213 18409449184803864968
21130983 4 18040438802431272060
220451 1 16877660176107858754
22224240 67 15502376746391252920
23035841 295 9943807789733836884
23402539 116 18343578559954325959
23521765 1 18341895194651221638
28498 318 18272373028438060054
300161 21 18114176415597141347
42788 4 18411138052345028066
8209 1 18411136939405114518

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
18.57
0.99
0.6
11.84
0.04
0
6.41
-0.02
-1.19
0
0.07
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.911

> <PUBCHEM_SHAPE_VOLUME>
152

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$