32739
  -OEChem-04252403133D

 23 22  0     0  0  0  0  0  0999 V2000
    1.0155    3.9466    0.0666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    1.3494    1.2133 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -2.0267    1.9374 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.6419    0.5759 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.5576   -0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -1.0395   -0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -0.2291   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -1.2361   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -0.2239   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -1.5915   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    2.2503   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -0.9665    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7105    0.7575    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -0.3217    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -2.0482    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    0.0274   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    0.5020   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689   -1.2040   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.7509   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407   -2.5000   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.7936   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    1.8027   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1852    2.2190   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  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 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32739

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
34
48
29
8
40
44
42
31
16
56
58
21
55
26
41
32
45
24
53
49
9
20
18
37
36
51
59
15
5
23
7
28
33
35
54
38
25
39
46
50
19
57
12
4
27
17
10
43
52
22
30
13
6
14
11
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
11 0.52
2 -0.48
3 -0.68
4 1.47
5 -0.55
6 -0.55
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00007FE300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.678

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
13380536 261 17900534571400185547
14120999 15 18338801100279930585
14648413 74 18191584374543468865
14817 1 8532911204632784352
17041 50 18268130003838117653
187816 3 18188778245018799070
20511035 2 17617349107010823608
20671657 53 18273215266100892111
20711985 344 17980193080757049619
21524375 3 17615096207822796353
228727 97 18045224847012328666
23402539 116 18269557130991792078
23418878 81 17983573301707860592
23419403 2 17827110533701301019
23526113 38 18334579070113523410
3250762 1 17974015242748617563
68419 9 16197937732097392203
76951 1 17822838819157898314
81228 2 18124046636990204888

> <PUBCHEM_SHAPE_MULTIPOLES>
228.05
4.3
3.76
1.52
2.81
4.21
-0.43
-1.27
2.85
-3.63
-0.52
0.32
-0.83
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.792

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$