91721
  -OEChem-10171906543D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1800   -2.7120    0.0048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1821    2.7126   -0.0054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.0096    2.7398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -0.0088   -2.7398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    2.7184   -0.0050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -2.7199    0.0031 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8998   -0.0015    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6022   -0.0029   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3640    0.0007    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.2078    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    1.2083   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.0027    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887   -0.0008   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    1.2075   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -1.2085    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.0009    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    0.0023    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1836   -0.0006   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8811    0.0008    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.0035    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7305   -0.0031   -2.1486 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 13  1  0  0  0  0
  4 14  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 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
11 0.18
12 0.18
13 0.18
14 0.18
15 0.18
16 0.18
17 0.18
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.18
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 10 13 14 18 19 20 rings
6 9 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0001664900000001

> <PUBCHEM_MMFF94_ENERGY>
59.0784

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17967542254866282362
10411042 1 18122344571737831458
10863032 1 18340770459060512779
10967382 1 18410575093849105958
11471102 20 18409166601714886564
11582403 64 16669588676565200804
11640471 11 17774733072440478000
12011746 2 18335148578924818422
12236239 1 17703791418369442547
12553582 1 18341043035271116190
12592029 89 18408318882513612611
13009979 54 17488470659131234874
13140716 1 18266173023701694026
13538477 17 17346308341160599679
13583140 156 18199754820280990377
15309172 13 18408889563513421122
15342168 16 18191025818368459108
16945 1 18410575089659588228
1813 80 17914628163623033518
18186145 218 18342170094175446692
18219364 16 18263368164796162952
19930381 70 18408601487340658129
200 152 18272367555842304387
20344682 1 17676487241869737799
20645476 183 17845651594370603229
20645477 70 18335419041178309010
22112679 90 17346590893789141909
23175994 123 18187089437928671812
2334 1 17978228593566535694
23419403 2 17823118056752098822
23493267 7 17095518483539913616
23526113 38 17895192156322867586
23557571 272 16877940516585248101
23558518 356 17898858937471068512
23559900 14 16660366957079975730
23728640 28 15310125609583669411
2748010 2 18122348149618876364
3286 77 18261112920160295359
350125 39 17544764881257757832
4340502 62 18340771537319019227
4409770 3 15607972391455861511
474 4 18200028585638768232
77492 1 17775849012375715461
8272917 22 18341900658366645479

> <PUBCHEM_SHAPE_MULTIPOLES>
426.55
8.07
2.47
1.7
3.16
0
0
0
0
-3.2
0
1.49
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.255

> <PUBCHEM_SHAPE_VOLUME>
242.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$