4447651
  -OEChem-10241501453D

 18 17  0     0  0  0  0  0  0999 V2000
    2.2899   -0.4840    0.6352 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.1873   -0.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872    0.8974    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    1.0225   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    0.7882   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -0.1005    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -0.5028   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363   -1.4336   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    1.7893   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    1.3732    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1106    1.7215   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    0.4415   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.4808   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -0.7910   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -1.2318    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -2.1792    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260   -1.7291   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7030   -1.3618    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4447651

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
34
7
29
14
27
36
28
26
3
32
1
35
18
25
31
23
13
16
5
9
15
6
30
33
19
12
21
8
11
22
4
20
17
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
4 0.28
5 0.23
6 0.66
7 0.23
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0043DDA300000002

> <PUBCHEM_MMFF94_ENERGY>
8.4017

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 13334732423235527642
12932764 1 17821720624617647460
14128692 85 18333733545924607332
14325111 11 18411699911160491372
14390081 3 9151176458481806518
177051 138 18272086149142316070
21293036 1 13551476972796692954
22485316 2 18336540543550122634
23552423 10 18115307902918709085

> <PUBCHEM_SHAPE_MULTIPOLES>
156.75
5.85
1.24
0.72
2.65
0.09
-0.04
1.88
-0.08
-0.52
0.04
0.14
0.01
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.067

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
