54696205
  -OEChem-04252410323D

 33 35  0     0  0  0  0  0  0999 V2000
    5.3575   -0.4782    0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -2.5849    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    1.1142    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276   -0.3963   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223    1.7518   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    0.9679   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317    0.6154    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -0.6223   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    2.6083   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    2.6105    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    1.4283    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    0.6800    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.3696   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -1.8142   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9466   -0.8411    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    0.4940    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -0.5164    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157   -1.8961   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    3.0977   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    2.0058   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966    3.3952   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    2.0096    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    3.1000    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    3.3976    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    2.4956    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.6398    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -2.7822   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -2.6805   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -2.5275   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -1.4566   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -2.5285    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    2.0793    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54696205

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.12
16 0.08
17 0.18
18 -0.15
19 0.14
2 -0.57
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
33 0.45
4 -0.29
5 0.28
6 -0.03
7 -0.14
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
3 5 9 10 hydrophobe
5 4 5 6 7 8 rings
6 4 6 11 13 15 16 rings
6 7 8 12 14 17 18 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>
3

> <PUBCHEM_CONFORMER_ID>
0342990D00000001

> <PUBCHEM_MMFF94_ENERGY>
59.5687

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338798892650987463
11132069 177 18411976940935669674
11578080 2 17388223893438841292
11680986 33 18194398029093765585
11806522 49 18339358668618152934
12011746 2 18412540985762879789
12035759 4 18117307850662420932
12236239 1 17894912923999709830
12403814 3 17676770872724754796
13027679 85 18342735191491696768
13132413 78 18411139138555217764
13140716 1 18051133897515190611
13583140 156 14476952368295054103
14115302 16 18335430062275270556
14790565 3 17979925912486129457
15196674 1 18410855481655771782
15375462 189 18259985937816108490
15442244 35 18410575106333126707
15536298 74 18270962448664787424
16945 1 18338799021542119909
17804303 29 18413390964033152992
200 152 17988916773890173271
20510252 161 18055914295094935320
20511035 2 18198623439405066805
20559304 39 18267025135863786181
20588541 1 18411981321628212150
21029758 11 18343577426083206433
21029758 27 18260275156634560788
21267235 1 18410302431607755694
21501502 16 18338241595217289245
221490 88 18191311674311700395
22721475 48 18409171029815638711
2297311 6 18272662216848804742
2334 1 18410855425905846315
23366157 5 17897722304609758252
23402539 116 18411411796175170166
23419403 2 15755896665825204115
23463225 33 18408604742910063774
23557571 272 18271817796081875294
23559900 14 18342455959400316792
2748010 2 18338233743753276151
3071541 158 18334858346045743108
3312278 4 18339925918108014288
335352 9 18410855434580060437
34934 24 18336540512889369531
350125 39 18410017676019439681
427121 178 15836805105292188313
5104073 3 18411418440172728912
537710 114 18410017602546170260
7364860 26 18198059390019333784
81228 2 18121799235154393858
8809292 202 18334297607995275971
9709674 26 18411706490861173494
9981440 41 17254275042870725840

> <PUBCHEM_SHAPE_MULTIPOLES>
376.16
7.46
2.79
0.78
1.97
0.52
0
-2.9
0
-0.54
0
0.14
0.46
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.271

> <PUBCHEM_SHAPE_VOLUME>
209.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$