10461
  -OEChem-04192405093D

 15 14  0     0  0  0  0  0  0999 V2000
    3.2440    0.8825   -0.6489 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    0.8774    0.6524 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    0.3241   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3427   -0.8639    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389   -0.8596   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.1811    0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.1794   -0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -1.4708   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -1.5318    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -1.4715    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -1.5249   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.4226    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -0.9315    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.4276   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4238   -0.9316   -0.8362 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  9  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 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
M  END
> <PUBCHEM_COMPOUND_CID>
10461

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
3
21
14
6
19
8
5
22
18
2
10
20
4
7
15
12
11
16
13
17
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.29
3 -0.46
4 0.23
5 0.23
6 0.29
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000028DD00000001

> <PUBCHEM_MMFF94_ENERGY>
6.6856

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18410863161004776865
10857977 72 14345797149561252919
12932741 1 15697991972369411079
12932764 1 18410846664035224037
14325111 11 18411134736139821059
14390081 3 17846490443990098955
20211469 26 12107788536219772001
29004967 10 16660642921154423659
3248919 1 18410846664035451399
5460574 1 9943526344690002335

> <PUBCHEM_SHAPE_MULTIPOLES>
151.65
6.15
1.09
0.9
0
0.03
0
1.84
0.01
0.01
0
0
0.06
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.266

> <PUBCHEM_SHAPE_VOLUME>
108.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$