6163
  -OEChem-05042412593D

 19 18  0     0  0  0  0  0  0999 V2000
   -0.0001   -0.5409    0.0151 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.4805    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746    0.4806    0.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1707   -1.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.3443    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -0.0422   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -0.0421   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    1.0896    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    1.0895    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653   -0.5204   -1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7800   -0.7899    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799   -0.7899    0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.5201   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6057    0.7211   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    1.5859    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    1.8503   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    0.7210   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    1.8504   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    1.5857    0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6163

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
3
9
10
11
6
7
4
14
13
5
8
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.67
2 -0.46
3 -0.46
4 -0.65
5 -0.65
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000181300000001

> <PUBCHEM_MMFF94_ENERGY>
-1.7758

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.166

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15719395018687193367
10857977 72 13117995630216442148
11062470 55 14620796011411237568
12897270 3 17561363959246670073
14128692 85 10015571831246570115
14325111 11 18410575088958065704
14390081 3 18409729526273297305
170605 34 18411139091479122425
20211469 26 8574440819813444656
20653085 51 18201725110341508000
21293036 1 16917066684988278093

> <PUBCHEM_SHAPE_MULTIPOLES>
165.59
5.72
1.24
0.87
0
0.09
0.02
-3.34
0.04
0
-0.05
0
0.35
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
287.504

> <PUBCHEM_SHAPE_VOLUME>
110.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$