5283316
  -OEChem-10261506273D

 20 19  0     0  0  0  0  0  0999 V2000
   -4.0818    0.4351   -0.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    0.1876    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.2843   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107   -0.8035   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991    0.7281    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190   -0.3483    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7987   -0.1775   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    0.2628    0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    1.1537   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184    0.3647    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -0.4432   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651   -1.2459    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.9902   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520   -1.7652    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.6930   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    0.8849    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    0.3729   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -0.1706    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.3498   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    0.4295    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  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  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283316

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.15
19 0.15
20 0.06
4 0.14
6 -0.29
7 -0.14
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
4 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00509DF400000001

> <PUBCHEM_MMFF94_ENERGY>
-0.4035

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18059857272577523728
14325111 11 18410576197233967762
14390081 3 18409166597435802041
177051 138 9295296040741735848
18342897 14 16515405174888474828
20211469 26 8790889579203180590
20645477 70 18060144185152201966
21119208 17 16559033791862313620
21293036 1 17203609293695789610

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
7.81
0.82
0.69
0.34
0.03
-0.02
-2.3
0.71
0.24
0
-0.06
0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.588

> <PUBCHEM_SHAPE_VOLUME>
102.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
