51130
  -OEChem-03232317563D

 21 23  0     0  0  0  0  0  0999 V2000
   -0.8797    3.0053   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -3.0049    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9987    2.3133    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8997   -0.7047    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    1.9802    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -1.1739    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -1.8081    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    0.3660   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.3063   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -0.9544   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -1.0461   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    1.3912   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9857    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -1.5348   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    1.0419   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045   -0.2967   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088    0.7857    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -0.5814   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.3137    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -2.6011   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  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  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51130

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 0.18
13 -0.15
14 0.18
15 -0.15
16 0.18
17 0.18
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 17 rings
6 9 11 13 15 18 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>
0000C7BA00000001

> <PUBCHEM_MMFF94_ENERGY>
41.9916

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268970048307926506
10411042 1 17834396005201072803
10498660 4 18409730642711885708
10608611 8 18411697677724951320
10616163 171 18411982464000530766
10967382 1 18410574006784588647
11132069 177 18410288137908712760
11578080 2 17058912549952849371
12390115 104 18200331934957926353
12403259 226 18411975841461497736
13140716 1 18410295808767711386
138480 1 16681191406677919587
13862211 1 18411697716786059791
14787075 74 17754175602309492450
14790565 3 18052545374515108745
15042514 8 18409452488024372187
15196674 1 18410856551124045796
15442244 35 18265330595541341106
15536298 74 18413108377261072004
16945 1 18266459806451113991
17492 89 18409730703237436866
17804303 29 18411983525094199500
18186145 218 18040429984573210982
19591789 44 18410575050752071307
200 152 17988920054838966399
20510252 161 18342740680918512393
21029758 11 18341607149134463169
21065198 57 18411136927010868546
21267235 1 18410019827022861267
21501502 16 18410291419564368114
221490 88 18337960090371174730
2334 1 18338797939136371879
23402539 116 18343293752547236767
23557571 272 18272660038456269444
23558518 356 18187933940310555450
23559900 14 18270960138383916714
238 59 15948760553065823581
2748010 2 18340767147297647847
335352 9 18266740190727600020
34934 24 18337666516250025587
350125 39 18337956692999354436
3545911 37 18410576223325446964
4214541 1 18410855434474480512
474 4 17531253923857443580
5104073 3 18410012126341477912
559249 180 18263639572375131258
69090 78 18412542102723707071
7097593 13 17754158800651015378
77779 3 18410576201787157518
8809292 202 18334860545021727267
9709674 26 18342181029241810318
9981440 41 17396143899259260312

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
9.35
3.02
0.62
4.47
0.49
0
-0.03
0
-1.56
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.722

> <PUBCHEM_SHAPE_VOLUME>
230.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$