2727158
  -OEChem-09182622183D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.5642   -3.3063   -0.1433 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968   -0.1757   -0.6495 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    1.3481    0.8565 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982    1.7233   -1.2108 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991   -0.8607   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -0.3122    0.8855 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -1.2037    0.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1393    0.5934    0.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    0.8220    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -0.2080   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    0.8742   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    2.2033    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -0.7326    0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.2114    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.6271    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.1409   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.0293    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.7618   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.4960    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    1.5784   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    1.1890   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751   -0.1093   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    2.2211    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067    2.9532    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    2.5154   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.1843    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -2.1416    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9461   -1.8167   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    2.0929    0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2727158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
25
22
32
17
16
28
43
10
47
46
6
37
38
8
24
21
41
5
23
27
30
40
26
33
48
39
4
36
44
11
35
49
19
15
12
7
42
45
18
13
14
34
29
31
2
1
20
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.57
13 0.41
14 -0.14
15 0.18
16 -0.15
17 0.16
18 1.16
2 -0.34
26 0.37
27 0.4
28 0.15
29 0.15
3 -0.34
4 -0.34
5 -0.57
6 -0.41
7 -0.52
8 -0.62
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00299CF600000003

> <PUBCHEM_MMFF94_ENERGY>
40.3093

> <PUBCHEM_FEATURE_SELFOVERLAP>
32.023

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410289207477063992
11796584 16 13038896721128853125
12173636 292 18409441496880938327
12251169 10 12107789627262784456
12500047 106 18411701032395103014
12596602 18 14634874167031461596
12670546 177 18201993361076907013
12969540 114 18335124393731821085
14123255 52 18335135384400189146
14790565 3 18270972241301668209
15342168 16 16805614715257479518
15375358 24 18130788992694671162
1741750 31 18410291432354597626
17834072 32 18411421747709151920
17959699 21 18408322211535305292
1813 80 12607411017822189922
18186145 218 18341892956978639225
193927 3 11527947906262598012
200 152 16200437966083914850
204376 136 18408886213665842171
20645476 183 18334010618259633371
20645477 56 18409735096650603962
20645477 70 17774730770818062086
20671657 53 13830129494627176490
20871999 31 18200589319003981903
21065199 12 10665492064194256582
21524375 3 18260829250608342370
22646028 28 10879994666195949296
23227448 37 18266175222155568644
23366157 5 17903357013765397211
23402539 116 18342168995233517990
23402655 69 18342742940329766100
23557571 272 18198072567385179830
23559900 14 18201722847611356102
314173 85 8718829799079730994
3472631 163 18261115226905860932
3545911 37 18411705408961268860
3759504 43 18259983803407688427
4028521 119 18410856568578059220
42 15 8862946078293590328
458136 41 18269561533486173451
474 4 17603871143443670780
4990 188 17775565308216240631
633830 44 18130791092770148757
9709674 26 18201164359770324470

> <PUBCHEM_SHAPE_MULTIPOLES>
329.67
10.08
2.4
0.94
5.05
1.5
0.12
-6.21
2.58
-0.82
0.05
0.21
-0.12
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.057

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$