38029
  -OEChem-10171906453D

 22 23  0     0  0  0  0  0  0999 V2000
    0.5880   -2.7403    0.1504 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7407    0.1480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0018   -2.5522 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    0.0002    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    0.0005    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.2079    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    1.2080    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -0.0006   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.0013    1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7871   -1.2081    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.2077    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -0.0008   -0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769    0.0012    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -0.0004    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440    0.0002    0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    0.0020    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465   -2.1402    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    2.1396    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315   -0.0016   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2640    0.0018    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -0.0005    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    0.0001    0.4123 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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38029

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
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
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
6 0.18
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000948D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.61

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410578383424776776
11471102 20 18409163298879884589
12236239 1 17703789223440707273
12423570 1 14942050390875208802
12491281 212 16845303768899115666
13538477 17 17346306146358451879
13898156 1 17203316849404286093
14817 1 10295154775973660535
14993402 34 17775567541551794325
15219456 202 17894910719737079043
15309172 13 18408605889566228538
15501101 241 18041288728644615941
15775835 57 17704077304098432865
16945 1 18410862057219027544
17844478 74 17749109980351829357
18175812 5 17676490570274044127
18186145 218 18343304790270263284
19049666 15 17605544453626811665
19422 9 17775849012207235439
20201158 50 18113617850388533123
20344682 1 17676206883373501455
20645476 183 17846492673442155263
21061003 4 18335704909879884456
21639500 275 18339353188218998568
22802520 49 17315060074295771326
23236772 104 17775280586223135803
23419403 2 15590954318364299970
23557571 272 16660649518224249087
23559900 14 16370999660282974442
23598291 2 17988923366406503437
23728640 28 15237782142411756531
25 1 18334571317649671883
2748010 2 18051701228893883560
3286 77 18261391199807658875
350125 39 17472707300305302424
474 4 17772173465580280096
528886 8 18412538834200568194
568465 68 18114194046057921314
63268167 104 18272083924481008640
6992083 37 17703790318657627757
77492 1 17703788123939628977
81228 2 16463301200070557346
8272917 22 18270407070944443707

> <PUBCHEM_SHAPE_MULTIPOLES>
314.3
5.02
2.08
1.51
0.42
0
0.84
0
-0.71
-1.43
-0.21
1.26
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.986

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$