478574
  -OEChem-04262404593D

 27 30  0     0  0  0  0  0  0999 V2000
   -5.5599   -0.3025   -0.0036 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    2.9828    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007   -2.4631    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -0.2897    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    1.6330    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.4945    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    1.0683    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175    0.7340    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    1.7839    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -1.2472    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.6582    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.7442    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1667   -1.6750    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    0.8462   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376   -1.4989   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651   -1.5899   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -0.3431   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681    1.2780   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -0.9463   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.4380   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.6481    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.8080   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -2.5802   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.5017   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    2.3554   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -1.5958   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8821    0.8643   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
478574

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.19
10 0.54
11 0.09
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.24
5 -0.63
6 0.12
7 0.51
8 0.09
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
5 4 6 7 8 9 rings
6 11 12 15 18 19 20 rings
6 4 5 7 10 11 12 rings
6 6 8 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00074D6E00000001

> <PUBCHEM_MMFF94_ENERGY>
62.2954

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411702054117336398
10906281 52 18338818753022628979
10967382 1 18410855494503743906
11132069 177 18411415120358219618
11471102 20 18410290324057550903
11578080 2 16880465970356684494
11806522 49 18409167710027491020
12236239 1 17846500348612061643
12403259 226 18411694358037296736
13140716 1 18339366373979256401
13288520 33 18412547604296939686
13583140 156 14261349124820167431
138480 1 14952091620723916800
13862211 1 18410851070772195343
14115302 16 17894640282815984174
14178342 30 18049709738315669440
14790565 3 18411427193670115785
15196674 1 18410855455833194500
15442244 35 18193274083945922090
15536298 74 18342457054104936442
16945 1 18338516313819988097
17492 89 18265331716317464962
17804303 29 18413672409082301064
1813 80 17458346346563308493
19141452 34 18201439216186568639
19591789 44 18339079414113563255
200 152 18202560687892094287
20261772 1 18131067168720131230
20510252 161 18271525295222671224
20645477 70 18412826854744828926
21029758 11 18413103983330466041
21267235 1 18410583880883032971
21279426 13 18265894653427312205
21421861 104 18043247929516645451
221490 88 18118972626850967635
2334 1 18266742569891464295
23402539 116 18342733052603024455
23463225 33 18409449214847472164
23557571 272 18201728310171466324
23559900 14 18340763836479626248
26918003 58 18040152941622954827
2748010 2 18267580393509674801
2871803 45 18335699420990872870
335352 9 18338798901261807125
34934 24 18410287004633588335
350125 39 18410575085370376392
3545911 37 18410013243201597158
4214541 1 18410856525290925508
474 4 17313675974679057604
5104073 3 18411419483839284296
5283173 99 18115295671337666941
59755656 215 18410860923886303606
69090 78 18342173375667838014
8809292 202 18260833725858789219
9709674 26 18340493261686879126

> <PUBCHEM_SHAPE_MULTIPOLES>
382.62
9.34
2.29
0.59
0.1
0.44
0
-1.52
-0.01
-0.22
0
0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
880.282

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$