63076
  -OEChem-10171906513D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.0655   -2.6030   -0.0036 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.1333   -2.7405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    0.1232    2.7405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -2.5430   -0.0038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    2.9179    0.0034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    0.2269    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    0.1054   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -1.0861   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    1.3291    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0874    0.1437   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863    0.1392    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -1.0537   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293    1.3616    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.1700    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    0.1671   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    0.1626    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    0.1764    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.2602    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421    0.1782   -2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403    0.1702    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2648    0.1945    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63076

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 0.18
13 0.18
14 0.18
15 0.18
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
5 -0.18
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000F66400000001

> <PUBCHEM_MMFF94_ENERGY>
53.156

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676490553215351376
11471102 20 18410011027067050716
11582403 64 16596968124026147541
11640471 11 17775014513004650856
11725454 13 17099701102791234989
12119455 92 18187078468518608379
12236239 1 17703790314663152201
13140716 1 18266455602395465400
13538477 17 17203317923272730239
13581323 91 15140954071574909577
14787075 74 17771349957198635019
15219456 202 17967532337654953055
15309172 13 18408326604906709723
15342168 16 18191872442385234533
16752209 62 16415478221251523677
16945 1 18410856568773095076
1813 80 17914628155027804694
18175812 5 17749112222493432973
18186145 218 18342457058051893700
18219364 16 18334861662055647792
19049666 15 17459741532324199048
19422 9 17918270952766563631
19765921 60 17700968001163582944
200 152 18272646844675418985
204376 136 18265615566658373376
20645476 183 17917988399768827727
20645477 70 18335976454876837422
21486144 27 18261390108696302100
21639500 275 18411693318206460924
21756936 100 17342133551371402864
22112679 90 17275096215561031881
2255824 54 18342741806168301726
23175994 123 18189901907263134542
2334 1 17906171007992071716
23402539 116 15195562381968460689
23493267 7 16950557770895742840
23526113 38 17895469220463123706
23557571 272 16950284000916035029
23559900 14 16588020165682392938
23598291 2 17702392740895234918
2748010 2 18189346812652059682
3286 77 18261115123578660447
350125 39 17977110381350498624
4340502 62 18341057406200189683
474 4 18128809923278454192
77492 1 17703790310347066405
81228 2 16462736051035689178
8272917 22 18270408183261644327
9981440 41 16479622883375771360

> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
6.94
2.24
1.83
0.7
0.39
0
-0.97
0
3
0
-2.04
-0.17
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.312

> <PUBCHEM_SHAPE_VOLUME>
215.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$