3454639
  -OEChem-04262401503D

 26 27  0     1  0  0  0  0  0999 V2000
    0.8488    2.5567   -1.1810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9118   -2.6801   -1.1245 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319    0.3825   -2.5040 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    1.6898    2.2033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    2.2436    0.2230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.2783    2.2585 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -0.7177    0.3358 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    0.9786   -0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7245    0.1747   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -1.1493   -0.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1200   -0.0539   -1.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7622    1.0438    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2338   -0.4786    0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -1.2329    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    0.6059    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.2419   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -2.3266    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -0.3405   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    0.1281    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    0.2486    1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    1.6931    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7461   -0.4538   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294   -0.0110   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.2444   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -2.2678    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -3.3024    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3454639

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.43
11 0.29
12 0.58
13 0.58
14 -0.28
17 -0.3
2 -0.29
25 0.15
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 9 15 16 hydrophobe
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0034B6AF00000001

> <PUBCHEM_MMFF94_ENERGY>
105.8694

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18265904548789349249
10948715 1 18192727651977889080
12423570 1 13145291465842529980
13024252 1 13695865973812252284
141345 1 14939517077382420138
144361 1 18267040387292596042
14817 1 16387256132287134574
15557651 10 17482598347651587434
15881359 60 18042665347241144751
16945 1 18261125109319510579
19010151 120 17844829129297285435
20511035 2 18265346009809590866
21501502 16 18191313675618591779
22344851 12 14741892558329562593
2334 1 18338241453114077295
23419403 2 18049685681839860497
241688 4 17972886860334372906
2748010 2 18266466407773591678
5084963 1 17916046670486460176
54276843 12 18198085718347920492

> <PUBCHEM_SHAPE_MULTIPOLES>
362.94
3.09
2.73
2.18
0.4
0.12
-0.14
0.1
0.01
-0.23
0.13
-0.57
-0.32
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.611

> <PUBCHEM_SHAPE_VOLUME>
219.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$