71394424
  -OEChem-10111918513D

 32 34  0     0  0  0  0  0  0999 V2000
   -5.5910    2.6898    0.2329 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -2.6872   -0.2281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5544    0.0004    0.0053 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -0.0019   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -0.0007   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -0.0009   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435    0.0002   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.0962    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    1.0929   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -1.0955    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    1.0934   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385   -1.2038   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.2033    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -1.2031   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    1.2037    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    1.2046    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -1.2026   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361   -1.2029   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    1.2041    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296    0.0016    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8332    0.0007    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.9533    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    1.9500   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -1.9524    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    1.9509   -0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -2.1558   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    2.1546    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -2.1613   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.1617    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673   -2.1473   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    2.1486    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    0.0024    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71394424

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
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
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 4 5 8 9 10 11 rings
6 6 12 13 16 17 20 rings
6 7 14 15 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0441647800000002

> <PUBCHEM_MMFF94_ENERGY>
69.2631

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18123469643348891295
10595046 47 18410011069621188686
10906281 52 17968678063547461614
11315181 36 18334858337946243341
11524674 6 16773798125156068567
12091667 2 18335423473826976387
12107183 9 17691125933259429218
12166972 35 18336830900034430968
12236239 1 18409730659748771202
12516196 113 18272088318564887888
12616971 3 17095533889313103357
13073987 5 18409728473647639883
13167823 11 18412260649042569303
13288520 33 18412544336433553775
13631057 29 18340483469863109659
13862211 1 18187078473177760994
14251732 16 18341330101836160786
14251764 18 18187362147762938850
14528608 73 18335702758433669462
14933364 13 18412829079479586448
15183329 4 18334008380623383090
15196674 1 18409730664033188997
15778101 99 18341052930817951785
15788980 27 18259707804513643337
17093844 174 18408319978194347257
17834072 33 18412825806466353150
17844677 252 18341337776790082305
18681886 176 18339636840738522562
19489759 90 18408885148624456177
200 152 18201719561048569794
21033648 29 17846202371970158353
21130935 74 18411695470771566962
21236236 1 18410292519429462747
21267235 1 18335424616779101795
21315763 129 18411699915223804852
21315763 28 18411135870295919894
21709351 56 18186797002611939205
220451 1 18113621153402999962
23081809 10 18040437698334325174
23402539 116 18411134740429396925
23522609 53 17969527960156068940
23536379 177 18413389821840741354
23559900 14 18343858918192411248
23569914 2 17551738829941990192
23569943 247 17460869592922125826
24771293 8 18260547866353888076
3004659 81 18334013891968490800
32027 91 17628372479805207919
335352 9 18408041801298871940
34797466 226 17489034867557325676
350125 39 18408322164633660468
3545911 37 18412263925944087753
397830 11 16844149341967757818
4073 2 18186808010555343362
4214541 1 18411700976470785741
4325135 7 18411417336493052047
4340502 62 15068627063435015800
4463277 17 18409167697348460340
5104073 3 18409164406997174657
542803 24 18342455937002034824
59755656 215 18411423878408881758
59755656 520 17458343056929907986
6327066 14 18118960288317989397
67856867 119 18336267958575979500
7495541 125 17489585726787210955
9996256 80 18410291427874916250

> <PUBCHEM_SHAPE_MULTIPOLES>
437.78
17.74
2.13
0.68
11.58
0
0
0
0.03
-3.98
0
-0.02
0
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.538

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$