6442265
  -OEChem-04262423363D

 26 27  0     1  0  0  0  0  0999 V2000
    0.3413    2.6350    1.3594 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    1.1384   -0.2972 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.0681    1.7848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093   -1.4501    1.8114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8694    1.2466    1.0155 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308    0.6959   -1.6161 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -3.4481    0.0752 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    1.0662   -0.9276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9440   -0.1628   -0.2687 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4297   -0.4491   -0.8653 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7031    0.3633   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    1.7693   -0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9634    0.6639    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.1429   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    0.0811    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.6621   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -2.4127    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    1.8169   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -1.1104   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    1.0563   -2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.2487   -2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.5620   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    0.4432    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -1.4440   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165   -1.0827   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -2.9748    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  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
  8 18  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
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442265

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 0.14
12 0.29
13 0.58
14 -0.28
15 0.58
16 0.29
17 -0.01
2 -0.29
26 0.15
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 8 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00624D1900000001

> <PUBCHEM_MMFF94_ENERGY>
100.1552

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18339100210481893152
10948715 1 18201733828988261336
12423570 1 15589116900963239452
12491281 212 16056339274550246640
13027679 85 17975994063257685222
13132413 78 17333381099400573514
144361 1 17678155265174762898
14817 1 15213284288709508671
15207287 21 17824793759569841103
15309172 13 18336824290290089868
15852999 172 18041263435867215351
16945 1 18261388880240541116
19010151 120 17916849275235576692
20511035 2 17764897713423296897
22112679 90 17631159780525040743
22344851 262 16342607065327583252
22344851 341 17697629630954170640
23236772 104 17846779628570398757
23419403 2 17825125713234014787
23493267 7 17530967960354708004
2748010 2 18262250979177705294
305870 269 18340497693913390627
5084963 1 17417249990698959096
568465 68 18192738810191771465
5845 1 10317713224223692391
81228 2 17183905212155661994

> <PUBCHEM_SHAPE_MULTIPOLES>
362.94
4.09
2.85
1.84
0.37
1.83
0.12
-1.08
-0.13
-1.24
0.78
0.75
-0.26
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.395

> <PUBCHEM_SHAPE_VOLUME>
215

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$