5022824
  -OEChem-05102411353D

 44 47  0     0  0  0  0  0  0999 V2000
    5.3756   -3.7283    0.6049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    5.0592   -0.4893 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    5.1356    0.4237 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    4.7555   -1.7135 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    0.7062   -0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.0457    0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3830   -4.1725    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -4.5635   -1.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.9646    0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    2.2441   -0.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.3035    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    3.0359   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    0.8997    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.1423    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    2.7716    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450    1.9781    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -1.4149   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318    0.2919    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293    4.5000   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    0.0027    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5516    2.4355    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -2.5282   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4208    1.3187    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412   -1.0780    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885   -1.1105    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141   -2.3760    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867   -1.6100    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0998   -1.8910   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -3.8307   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -2.9413    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -3.2223   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450   -3.7474   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402    3.8242   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -1.5587   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    0.9775    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    3.4245    1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4233    1.2837    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -0.9752    1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0428   -1.0083    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -1.5204   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -3.3505    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.8502   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8794   -4.7839   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -5.0494    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  2  0  0  0  0
  7 29  1  0  0  0  0
  7 44  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  3  0  0  0
 12 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 27 30  1  0  0  0  0
 27 39  1  0  0  0  0
 28 31  2  0  0  0  0
 28 40  1  0  0  0  0
 30 32  2  0  0  0  0
 30 41  1  0  0  0  0
 31 32  1  0  0  0  0
 31 42  1  0  0  0  0
 32 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5022824

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 -0.51
11 0.03
12 0.37
13 0.62
14 0.12
15 -0.11
16 0.09
17 -0.15
18 0.09
19 1.08
2 -0.34
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 0.05
25 -0.15
26 0.18
27 -0.15
28 -0.15
29 0.63
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.5
5 -0.28
6 -0.57
7 -0.65
8 -0.57
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 29 anion
5 5 16 18 21 23 rings
5 9 10 11 12 13 rings
6 14 17 20 22 25 26 rings
6 24 27 28 30 31 32 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
004CA46800000001

> <PUBCHEM_MMFF94_ENERGY>
105.641

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 45 18193552268840313152
10622 236 17770766103988213447
11014199 57 18411139104248142259
11069576 57 18051116292744658687
11135926 11 17977659037800874413
11136131 41 17902778993024370642
11756154 67 18195534696689971247
11963148 33 18192147093292492690
12107183 9 18341060640569000745
1361 2 18193274315916302384
138480 1 18410292540308115855
13911987 19 17180817771168767069
144659 178 18409173199069931854
14790565 3 17401207171563344005
15250474 111 18269838782425742771
15320467 1 18339359794074554203
15361156 5 18045521732986013602
15400415 2 16825304413348388392
17492 89 18338516447544496075
18608769 82 18268708300190332794
19301676 85 18121491359579061775
19319366 153 17620469546943655933
20028762 73 17982453994839867060
21133410 52 18125145281515128686
21796203 349 17975454348976992490
229767 44 17982178812174972169
23559900 14 18339349847383282521
325973 47 18122343751024824155
3882209 13 17978187700735537543
4409770 3 17756700837011209989
463206 1 18335709282146432307
5080951 261 17101982319416250154
5265222 85 16970288236742191598
5309563 4 18410008814916553458
56633871 153 18340213973312323865
613672 6 18266436759741103823
7097593 13 18412267207684171853

> <PUBCHEM_SHAPE_MULTIPOLES>
605.15
11.29
8.07
0.91
3.02
4.82
0.12
-14.03
-2.1
-2.83
2.36
-0.08
0.11
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.101

> <PUBCHEM_SHAPE_VOLUME>
324.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$