5723
  -OEChem-04242421023D

 29 30  0     0  0  0  0  0  0999 V2000
    5.4110   -0.6223   -0.7213 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -2.0404    0.6332 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    2.3725    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -0.0108    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772   -0.2176   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    0.8799    0.5962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    0.8207    0.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -0.0672    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.1520    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    1.1755    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.0923    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582   -0.0206    0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -1.2633    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -1.2400    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.2390   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -1.2679   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -0.1862   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    2.9589   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -1.0919   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4966    2.0934    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.2336    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -2.1933    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.0059   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5879   -2.0648   -1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    1.5990    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    3.1669   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.3010   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    3.9026   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.5269   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  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 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5723

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
34
22
20
7
29
32
38
3
16
36
6
25
11
33
26
2
30
27
37
13
12
15
14
19
17
28
23
31
24
5
8
9
18
10
21
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.34
10 0.08
11 0.35
12 0.08
13 -0.15
14 -0.15
15 -0.14
16 -0.14
17 0.62
18 0.28
19 0.96
2 -0.34
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.37
3 -0.36
4 -0.36
5 -0.57
6 -0.51
7 -0.37
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_CONFORMER_ID>
0000165B00000001

> <PUBCHEM_MMFF94_ENERGY>
72.9627

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202559596775547263
10366900 7 17385443207004267097
11471102 20 18408321103185446352
12236239 1 18131069346843166715
12403259 415 17749100111123592901
12616971 3 18202002162103167111
12916754 54 18409445929856756751
13288520 33 18273216374160256087
13690532 89 18412543189118194546
13862211 1 18410571743585217906
14115302 16 17917992806115213523
14911166 2 18334297569662225970
15196674 1 18341047536233311927
15342168 16 17752205243482246469
15375358 24 11527946781044190735
15442244 35 18413108355179931489
15536298 74 18271803570538254512
17492 89 18196087970098139191
1813 80 18337117752699950150
18186145 218 18041549338897075415
18222031 100 18341896260430975514
19422 9 18271525402897163439
200 152 18130784568962862859
20279233 1 14405188391348787325
20612939 158 18335424603118792045
20645477 70 18337106860346473343
21267235 1 18341900701511678979
21503847 285 18187643626285913665
21709351 56 18410285900811065565
221490 88 18264494055780924027
22182313 1 18042942381485968124
2255824 54 18334855052101037674
23402539 116 18341326687590660478
23557571 272 14907913651519795049
23558518 356 17536311793140707138
23559900 14 18341607165559783314
29717793 49 18060415829211996373
312423 11 18341624762410072993
335352 9 18413388722661358215
350125 39 18410576150401050461
4214541 1 18342738494996332321
465052 167 18411985758082087303
474 4 18043248135901973661
5104073 3 18272089456937067251
542803 24 14706924025969919535
58051976 100 18410854391135375791
633830 44 18041551555200439971
67856867 119 18199742716520195048
7364860 26 18270398425233533120
7495541 125 17822018639402638954
77779 3 18339359773004899215
9709674 26 18265333000638786787
9971528 1 18341607127443245120
9981440 41 17475784828798199880
9999458 23 18113898290394202366

> <PUBCHEM_SHAPE_MULTIPOLES>
348.89
10.84
2.17
0.78
5.42
1.27
0.09
-3.02
1.12
-2.59
0.31
-0.08
0.08
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.797

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$