7003
  -OEChem-04262408543D

 18 19  0     0  0  0  0  0  0999 V2000
   -1.9767   -2.3776    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.4406    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.9162    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.9230    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.4474    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.2625   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    1.5968   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.1213   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    0.2129   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    2.9726    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -2.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    2.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    0.0298   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    2.3852   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -1.9092   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    0.4661   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7003

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
4 0.18
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

> <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>
00001B5B00000001

> <PUBCHEM_MMFF94_ENERGY>
32.1989

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265054802357684692
12423570 1 12533619412195232747
12524768 44 18340772528876014471
12897270 3 18411136969628160742
13380535 76 18340761525169854055
16945 1 18410575050403684260
193761 8 18266459999935768805
19973954 147 18410857672231517564
20871998 184 18201440306691504567
21040471 1 18266741285822999232
21501502 16 18410293639782807338
2334 1 18194682802578998562
23552423 10 18260832634926176028
23559900 14 18199474273618784462
241688 4 18266176308644904137
2748010 2 18267582596759261020
369184 2 18337952290135383296
5084963 1 17914324684958743521
528886 8 18411414007787577626
66348 1 18411417349224713007

> <PUBCHEM_SHAPE_MULTIPOLES>
228.24
3.58
2.33
0.62
0.83
0.35
0
0.53
0
-1.05
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.154

> <PUBCHEM_SHAPE_VOLUME>
121.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$