7944
  -OEChem-10091907293D

 21 20  0     1  0  0  0  0  0999 V2000
    2.8273   -1.1118   -0.6502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    1.1110   -0.6504 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022   -0.0014   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    0.6065    0.4320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0061   -0.6055    0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3297    0.5703   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.5706   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    2.0413    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -2.0398    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.0713    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -0.0702    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314    1.0515    0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    1.0606   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -1.0509    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2416   -1.0625   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    2.5674    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    2.5935   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    2.0764    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3615   -2.5652    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -2.5935   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399   -2.0743    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 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
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7944

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
54
59
47
20
55
65
11
36
45
51
60
43
41
28
53
62
12
31
37
27
40
30
66
9
25
63
22
61
33
19
23
64
49
2
17
26
58
34
29
50
24
56
52
46
10
39
42
13
7
44
15
6
4
48
8
14
57
18
16
21
35
32
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.29
3 -0.56
4 0.28
5 0.28
6 0.29
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00001F0800000001

> <PUBCHEM_MMFF94_ENERGY>
12.9829

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18334858337445038034
14648413 74 18194681694525357392
19973954 147 18194960966463328921
20201158 50 18341335513627199558
20653085 51 17096106730565683692
20711985 344 17626986038950301052
21040471 1 18187632652644134699
22082395 3 18410017593845283888
23552423 10 18187650270616001918
29004967 10 18200323259054805904
5084963 1 18340768251468259273

> <PUBCHEM_SHAPE_MULTIPOLES>
183.09
4.1
2.01
0.92
0
0
-0.02
0
1.55
0
-0.54
0
0
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
314.329

> <PUBCHEM_SHAPE_VOLUME>
125.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$