4109
  -OEChem-04051700503D

 20 19  0     0  0  0  0  0  0999 V2000
    3.3197   -0.0929    0.2665 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5105    0.5986   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -1.4498    0.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    0.4929   -0.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.1557    0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    0.5982    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    2.0893   -0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0731   -0.0855   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -0.2377    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0841   -1.7574   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.3050   -1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876    2.5253   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    2.5659    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    1.4948   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.1665    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    0.1375   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    0.3829    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -2.2773   -0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -1.7125   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959   -2.3272    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4109

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.37
10 0.23
14 0.37
2 -0.09
3 -0.57
4 -0.73
5 -0.51
6 0.53
7 0.06
8 0.3
9 0.78

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 3 acceptor
1 4 donor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000100D00000001

> <PUBCHEM_MMFF94_ENERGY>
12.6328

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14405183975911442777
12932764 1 17559116690465090137
14251717 144 18341327816655577382
14252887 29 18341895156624562610
14325111 11 18409447029162747089
14648413 74 18263084486332495808
15477762 27 18412262843897133358
20201158 50 18410856551424700210
20645477 70 18411698794195032383
20871998 22 18269554936632417966
23552423 10 18263081170570081926
3248919 1 18265323074599697721
7364860 26 18341612676525381568

> <PUBCHEM_SHAPE_MULTIPOLES>
187.94
6.62
1.67
0.63
3.94
0.2
0
-1.42
0.21
-1.45
0.16
-0.14
-0.02
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.891

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$