91717
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.0986   -2.7841    0.1244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160    2.5062   -0.0763 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8575   -0.3567    0.3619 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.5529    2.0624 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.0721   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    0.0430   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.3066    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389    1.0939   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763    0.2216    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308   -0.0251   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    1.0262   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -1.3744    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -0.2079    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583    0.3324    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128    0.0860   -1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.2648   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561    2.0587   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.2745    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110   -0.1645   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -2.3375    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553    0.0330   -2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    0.3497   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
3
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
14 0.18
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
4 -0.18
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001664500000002

> <PUBCHEM_MMFF94_ENERGY>
44.1981

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18131068242541108784
10646746 165 18341332201811690752
11132069 177 18272654588506819363
11725454 13 17415524732691045320
12236239 1 17530685428752751964
12403259 415 18130791139793541632
12500047 106 18413389835005400030
12788726 201 17463145865280160434
13140716 1 18192721270331389555
13538477 17 17822578342323990898
13581323 91 18334011709228273134
14178342 30 18263363603519905857
15042514 8 18263930015354611699
15219456 202 17632578262225767228
15342168 16 16342852303976662304
15375358 24 17917423233433063072
15669948 3 18189342440512496070
16752209 62 18335424577549227319
16945 1 18408892853911972567
18186145 218 17917158212249060568
19049666 15 17916878906515599502
19422 9 17385725807046053378
200 152 15936684939037858969
20279233 1 17917998295236314190
20510252 161 18342745104624226345
20645476 183 17314523705963977687
20645477 56 17988640838993909193
20645477 70 16486983868968188884
21065201 7 18411987948699693262
212916 134 18339630166480826312
21501502 16 18192153690292582891
21639500 275 15697991968554316648
23048698 100 16732704973336775917
23366157 5 17679873608908498587
23402539 116 18340758334541857887
23526113 38 17773339901330270910
23557571 272 18272098187941051548
23559900 14 18271533001116329574
2748010 2 18119540834340101511
3268164 11 18342170064664804229
4072396 5 18186794773618896619
43471831 8 18334294228156960715
45790113 50 15574429916618198870
465052 167 17386582374408212451
495365 180 17560510703979906590
5104073 3 18267026064104315139
573450 72 18040429988609761001
633830 44 17703509896159063457
69090 78 17632577175694234183
7364860 26 18053383189025854703
77492 1 17530686536822620380
81228 2 17910112743839774259
88987 49 18338519741689174254
90316 7 17676760989973813044

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
8.22
1.97
1.35
0.55
0.55
0.04
-2.44
1.96
1.98
0.11
-2.17
-0.19
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.873

> <PUBCHEM_SHAPE_VOLUME>
187

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$