51465
  -OEChem-10171907123D

 21 23  0     0  0  0  0  0  0999 V2000
    1.2431    3.3211    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -2.9933   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0945   -2.6643   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2353    2.2042   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800   -0.9155    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2671   -0.2518    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -1.5210    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    0.5798   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.6632   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -0.7780   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540    1.5032   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    1.7044    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -1.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396   -1.0050   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    1.0196   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    1.3778    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317   -0.3523   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612    0.0461   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670    2.5720   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.1795    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51465

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 -0.15
13 0.18
14 0.18
15 0.18
16 0.18
17 -0.15
18 0.18
19 0.18
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000C90900000001

> <PUBCHEM_MMFF94_ENERGY>
39.848

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853304255409561
10616163 171 18340207487247659439
10967382 1 18410856568314256614
11471102 20 18338514248125348156
11578080 2 16986577905034100523
116883 192 17982174414064767366
12251169 10 18411420635048832683
12403259 226 18408599249837244573
12500047 106 18410851045075913301
12553582 1 18410564089847793342
13140716 1 18122907795909049546
138480 1 14735636251368651044
14178342 30 18267005310553139650
14223421 5 18265895950433497689
14790565 3 17979081474591980680
14866123 147 17189542971064745466
15196674 1 18338517443385804967
15442244 35 18339360764514668674
15536298 74 18342738567715442168
1601671 61 18411420579583672420
16945 1 18338517555054941670
17492 89 18265895941702002298
17802600 8 18409726291951907389
17804303 29 18410577292334609764
1813 80 17241048713221428030
19591789 44 18193276299848249395
200 152 18060135448776673487
20510252 161 18343867693390631329
20739085 24 17833861294483491313
21267235 1 18410582802740720642
21421861 104 17752197298014106706
21501502 16 18336828696636469668
221490 88 18192437578650549898
2334 1 18410855434611682550
23366157 5 17897721200876996676
23402539 116 18271518715285183932
23463225 33 18410292480437017068
23557571 272 18201445770090040204
23558518 356 18043814396942474825
23559900 14 18339917246273897984
2748010 2 18339923714789823966
335352 9 18410573959387000517
34934 24 18410851023949346890
350125 39 18410016576154591873
3545911 37 18412263930249494082
4214541 1 18410575076310625089
474 4 17314234547580847252
5104073 3 18410855413041888483
69090 78 18411980278241582351
7364860 26 18268429208186897440
74978 22 18410573998242087849
7832392 63 18411697686251484940
8809292 202 18261677089773762979
9709674 26 18411985779778482895
9981440 41 17327456333813817280

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
8.8
3.23
0.62
0.06
0.24
0
-0.92
0
-0.39
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.712

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$