876
  -OEChem-04162408483D

 20 19  0     1  0  0  0  0  0999 V2000
    2.2858    0.9701    0.2797 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607    1.6402    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    0.3693   -0.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -1.8775    0.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156   -0.8111   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -0.6533    0.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2656    0.4223   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486    0.4754    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -0.5355    0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -1.6832   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1540   -1.0435   -1.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -0.4839    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.2591   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.2090   -1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.8082    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -2.6701    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -1.3256    0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -0.3183    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6690   -0.8794   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    2.3619    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  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>
876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
30
42
45
41
46
38
17
52
29
35
48
16
43
53
20
47
51
37
34
24
2
50
25
13
40
23
44
18
5
36
4
9
26
21
27
49
3
11
28
1
39
7
10
32
31
12
22
14
33
8
6
15
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
15 0.36
16 0.36
2 -0.65
20 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.66
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 9 hydrophobe
3 2 3 8 anion

> <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>
0000036C0000001E

> <PUBCHEM_MMFF94_ENERGY>
8.7079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
17834069 15 18120369857274793272
18342897 137 18335139769783610766
20651381 17 18201147780747844020
207724 885 17967536727354142172
21040471 1 18265071166246444141
21922407 69 17025456648855433100
23552423 10 17896606274336756118
24536 1 18268454415017271780
29004967 10 11239987966973907247
369184 2 18337107964015736480
5084963 1 18186804668695947964

> <PUBCHEM_SHAPE_MULTIPOLES>
172.35
3.95
1.5
0.97
1.84
0.14
0.18
-0.17
-0.54
-0.46
-0.31
0.19
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
304.509

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$