7488
  -OEChem-04242421593D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.8575   -1.2759   -0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8575    1.2760   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3798    1.3063    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -1.3062    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    0.0872    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -0.0872   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.2492    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.1620   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -1.1621    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433    0.1783    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -0.1782    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    2.2351    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.0935   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -2.0936    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -2.2352    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.21
10 -0.15
11 0.69
12 0.69
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.21
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00001D4000000001

> <PUBCHEM_MMFF94_ENERGY>
34.4975

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411140225055102452
10608611 8 18410290298298614844
11132069 177 18411694361746246984
11806522 49 18338231699644372239
12032990 46 18411423899102846751
12932764 1 17313378985425502210
13380535 76 18337109081129466946
14144814 61 18410856563934757010
14325111 11 18410856555344867744
14993402 34 18410855490192933124
15536298 74 18342176670165970044
16945 1 18266741281369620487
18186145 218 18187644674231248518
193761 8 17617941777879138311
19422 9 18411984645685050834
20645477 70 18342173323880518887
21501925 9 18337383937144667771
23402539 116 18341603807201241446
23402655 69 18268976602412403381
23463225 33 18336827498567531798
23559900 14 18341328899751953922
2748010 2 18338799047206240341
5104073 3 18410855451538228184
528886 8 18411694383221025003
53812653 166 18271522121611007104
8809292 202 18115030839427825875

> <PUBCHEM_SHAPE_MULTIPOLES>
238.96
6.72
1.62
0.61
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.836

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$