71394419
  -OEChem-10111919033D

 32 34  0     0  0  0  0  0  0999 V2000
    1.6011    2.7007   -0.2559 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5985   -2.6995    0.2537 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7453   -2.7084    0.2553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    2.7058   -0.2546 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3186   -0.0025    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.0013   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    0.0018   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -0.1119   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.1148    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.0004   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -0.1117   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    0.1151    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    1.2029   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821   -1.2025    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952    0.7000    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -0.7003   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -1.2033    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    1.2019   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -0.0011    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901    0.6990    0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902   -0.7014   -0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6876   -0.0018    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -0.1947   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    0.1971    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531   -0.1716   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.1745    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958    1.2849    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960   -1.2840   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5337    1.2491    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5340   -1.2524   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7737   -0.0027    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71394419

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.18
19 0.18
2 -0.18
20 0.18
21 -0.15
22 -0.15
23 -0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.18
30 0.15
31 0.15
32 0.15
4 -0.18
5 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 11 16 17 21 22 23 rings
6 6 7 9 10 12 13 rings
6 8 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0441647300000001

> <PUBCHEM_MMFF94_ENERGY>
81.5856

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18120935002611254234
10554248 39 17845088468714341813
10595046 47 18342738546435752025
10688039 33 18040434356613185084
10693767 8 18129390315600759590
10912923 1 18131353012137153899
12107183 9 17622170062130157763
12166972 35 18130788966545663984
12236239 1 17917993875820325062
12403259 415 17676199173896590813
12596602 18 17632573881079576810
12616971 3 18201431467733114567
12730499 353 18186524319201207026
12788726 201 17417820500216724451
13140716 1 18264765649203217144
13167372 99 18342743966579394113
13167823 11 18343862213012556223
13533116 47 18411419479956006874
13760787 19 18131068260153384271
13782708 43 17531524287157855523
13785724 45 17696482788523796118
13955234 65 18335415764756416770
14170010 4 18261111893668464228
14341114 176 18335425664460906637
14528608 73 18343303707717160069
14849402 71 18340770467635402936
15183329 4 18413669106563647909
15250474 111 18058997471929106967
15788980 27 18201721743498481211
17834072 33 18342737420990744687
17844677 252 18336266743532472021
1813 80 18056489348830764286
18681886 176 17346311635057598186
200 152 18342736299830155267
20028762 73 18201152149126327542
20511986 3 17989193863478681137
20554085 129 17844800581552061352
20612939 158 18409730681255574541
20645477 70 18335136462711546866
21033648 29 17458893916940657621
21033650 10 17058403373095702521
21267235 1 18411986823945600550
21344244 78 18200860783171152800
21641784 216 17823153250052330700
21792961 116 17676489403092582806
221357 26 18259981548391368676
22224240 67 18409161134991905690
23081809 10 18060699498885248853
23402539 116 15913322494680901405
23522609 53 17916608525904340433
23536379 177 18413670197590621841
23557571 272 16660638518881550254
23559900 14 18335419105855656177
23569914 152 16671292615400437247
23569914 2 17616478105167208613
23569943 247 17533773811129738555
255183 451 18127137364904643894
29717793 49 17846224358245362772
3004659 81 17917434202953525974
335352 9 18409452506005594678
345986 75 18269545049353959280
3633792 109 18335972100897974199
397830 11 17387145362752647345
4073 2 18115029726698733571
42630746 31 18410573990100715110
4340502 62 18408606980456539475
46194498 28 17603305955796373876
474 4 18337110197441435104
5104073 3 18337107968453486603
542803 24 17989208153124719941
59755656 215 17676485021213377042
67856867 119 18130221661795961129
70251023 43 18193278495093872842
7495541 125 12757439371100759663
8272917 22 18412268319906673726
9981440 41 17120554629439774880

> <PUBCHEM_SHAPE_MULTIPOLES>
482.68
15.6
2.32
1.05
13.52
0
0
0.01
0.01
-4.59
0
1.11
0
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.872

> <PUBCHEM_SHAPE_VOLUME>
262.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$