25622
  -OEChem-10171906453D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.7671    1.9095    1.6863 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -1.9101    1.6857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.0259   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.0260   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    0.7853    0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -0.7855    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517   -0.9184   -1.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517    0.9187   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.7041    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -0.7042    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -0.9996   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    1.0000   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -0.1885   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.1885   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -1.5595   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.5601   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    1.3289    1.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -1.3291    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2320   -1.6946   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.6952   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -0.2519   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    0.2520   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25622

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <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
5 0.18
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000641600000001

> <PUBCHEM_MMFF94_ENERGY>
42.3786

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458344139271663454
11578080 2 17905844259058972348
12119455 92 16805598213739751372
12236239 1 18410575080368111772
12326174 3 16950832618647888114
13538477 17 18342735204581800679
13581323 91 17917990555557508286
13898156 1 18270116794983469411
14817 1 9984743457807152424
15207287 21 15719110262139126336
15219456 202 16081084874607526878
15309172 13 17458071481783722498
15375462 189 18412261744559676619
15775835 57 18409454678025001092
15852999 172 14346071997155460939
16945 1 18410856589704560797
18175812 5 15719397251906793534
18186145 218 18113621209290199070
19049666 15 15503203476013777413
19422 9 18411419505346073799
19868273 325 17846498153577974225
200 152 18186512211714662823
20201158 50 16370723699410970178
20279233 1 15697999634627782972
204376 136 17458913763963010836
20645464 45 15140960668918924405
20645477 70 17459173136547964359
21639500 275 17749951175651197276
22802520 49 16342594846261755116
228727 97 18412832394956877760
23236772 104 18411422799612051897
23402539 116 17418368065143831140
23557571 272 17131836482076141992
23559900 14 17131560444881306708
474 4 18120090843357281932
528886 8 17749102326751613316
63268167 104 18186239532830948316
77492 1 18410573976561516644
81228 2 17417546730263798793
8272917 22 17968937462403099503
9981440 41 17621594347671771240

> <PUBCHEM_SHAPE_MULTIPOLES>
291.85
5.33
1.61
1.54
0
0
-0.34
0
1.16
0
-0.71
0
0
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.815

> <PUBCHEM_SHAPE_VOLUME>
158.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$