97895
  -OEChem-09042104203D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.6236   -0.5216    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    0.4105    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -0.5546   -0.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2586   -0.7027   -0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2050    0.6339   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -1.9620    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    0.7550    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.3519   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5633    1.5895    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.8138   -1.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    1.5317   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    0.5460   -1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -2.3276    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3732   -1.7868    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.7731    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206    1.6349   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.1355   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882    0.8328    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    1.6533    1.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    2.4710   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    1.5449    0.1953 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  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
97895

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
2 -0.43
3 -0.57
4 0.56
5 0.28
8 0.66
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00017E6700000001

> <PUBCHEM_MMFF94_ENERGY>
11.0594

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17240493502709415781
12932764 1 18260825960784394455
14325111 11 18411418436130994237
14390081 3 18411133632655024853
170605 34 18341892983107009159
20653085 51 18201165420215412873
21028194 46 18260268533969044053
21040471 1 18262237828050894798
23235685 24 18260265244034722885

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
4.86
1.63
0.71
2.78
0.48
-0.01
-2.55
-0.09
-0.61
0.3
-0.11
0.03
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.543

> <PUBCHEM_SHAPE_VOLUME>
106.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$