21911739
  -OEChem-06192423203D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.6069   -0.9111    1.8920 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7277    0.9561    1.2262 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260   -0.7846   -1.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    1.1613   -0.3041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    1.0924   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.3400   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.0135    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -1.0374   -0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.3095    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -1.7413   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733   -1.0680    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.2020   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    0.4677    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    2.1246   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084    0.6379   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004    1.9345    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    2.0861    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -1.5754   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.8137   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -1.6158    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    1.3740    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    0.5544    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21911739

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
5
7
42
37
36
3
41
13
35
4
39
33
8
10
17
38
30
44
12
1
21
31
43
24
9
20
27
6
22
26
40
14
25
18
32
11
29
15
28
19
23
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 -0.15
11 -0.15
12 0.57
13 0.35
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.19
20 0.15
3 -0.57
4 -0.73
5 0.44
6 -0.14
7 -0.15
8 -0.15
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
014E58BB00000002

> <PUBCHEM_MMFF94_ENERGY>
21.1711

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13110689290020296531
11132069 177 18339910602223007740
11471102 22 18341329998662078082
11769659 78 15140672592324259192
12251169 10 18272651251153732653
12382932 28 18060702784213483447
12932764 1 18272934886261610141
13296908 3 18040436555683107463
13693222 15 18411972559810545357
13705890 14 11963400647448001792
13764800 53 14764355942157826259
14350558 41 15502374504323300656
15375358 24 18114172017597914773
15775835 57 17561360699118462233
16945 1 18409162242497258740
17357990 137 15913322473058027482
17844478 74 18335978667053766900
19107657 162 17968100810994397963
19107657 9 14692580888016156339
201361 129 17060624377956633346
20233049 118 12895073977228482082
20279233 1 17967527957015093047
20361792 2 16009040479410255693
20645477 70 18197483056937269151
20711983 171 15339120138812328849
20767249 442 13973684979960898075
21501925 9 18113623421393476525
22926399 65 12679458690343427258
232386 152 16515689969679590051
25 1 10663830701354820253
2748010 2 18194108625902936460
276578 36 18060138760671277364
458136 41 18271816739329957742
5902787 121 17168154476327932625
81228 2 17752199487988926909

> <PUBCHEM_SHAPE_MULTIPOLES>
251.28
6.61
1.52
1.35
3.04
0.21
0.08
2.08
2.95
0.29
-0.01
-0.11
0.23
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
505.198

> <PUBCHEM_SHAPE_VOLUME>
148.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
