57274931
  -OEChem-04262418173D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.8525   -1.8517    0.4136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.2122    0.3739 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    2.7602    1.6548 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737   -2.3618    1.0172 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389   -3.1786   -0.0086 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    0.2135   -1.5433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9921   -0.9643   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654   -1.5495    0.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842   -0.5098   -1.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365    1.1591   -0.5627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    1.8155   -0.5326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    1.1855   -0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    0.8619   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3433    0.5455   -0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    0.8564   -0.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -0.3935   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9337   -0.1668   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    2.1367    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606   -1.2033   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    1.8077    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.4479    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -1.7014   -1.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2422    1.8803   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -1.1687   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9928   -2.0890    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6624   -1.1228    1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522   -1.6214    2.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.1832   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564   -1.6360   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.5323   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.3635   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -2.7954   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4718    3.1912    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    2.5034   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    2.5014   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479    1.1785   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.0293    1.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.5355    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -1.9180    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -1.2315    3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0748   -2.7136    2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168   -1.3142    3.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57274931

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
41
59
47
24
30
48
44
21
50
37
52
32
31
26
2
61
63
42
45
43
3
7
16
15
9
22
14
34
33
51
6
29
13
40
17
39
38
35
58
10
27
62
19
11
56
5
49
57
4
53
54
12
28
46
60
25
8
23
18
55
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.12
10 0.31
11 -0.71
12 0.05
13 0.23
14 -0.15
15 0.08
16 0.12
17 -0.09
18 0.19
19 0.28
2 -0.18
20 0.18
21 -0.15
22 0.06
23 0.26
24 0.66
25 0.96
26 0.28
28 0.15
3 -0.19
33 0.15
4 -0.34
5 -0.34
6 -0.36
7 -0.34
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
5 10 11 13 16 17 rings
6 12 14 15 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0369F23300000001

> <PUBCHEM_MMFF94_ENERGY>
55.3454

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 10159693616883316562
11796584 16 18335138648591054644
11809386 21 18040435486748265459
11963148 33 17977941620404926294
13782708 43 18335983155568923591
14251751 18 18261106361676578122
14747281 78 11892429277073901731
15183329 4 17968096378461450765
17980427 23 11887951052012641625
1979834 28 17489594476100050470
20511986 3 17749381551919984414
20567600 70 18412265064516745962
20626108 58 18186520982380649406
21033648 29 16629101175828754618
21033650 10 17458345208845939381
21065201 7 18260260872143416741
21781051 124 17023476369012761203
23559900 14 18413106151925272100
3004659 81 18335707126536748732
316301 35 18264771132879967451
3411729 13 18339634659929747496
439807 62 18040156236427672115
5104073 3 18342740736642551593
613672 6 18201995482727447628
8863177 126 18268156529345472103
9709674 26 18265617761323033437

> <PUBCHEM_SHAPE_MULTIPOLES>
504.13
14.4
3.23
1.67
0.41
0.08
0.59
10.12
1.6
2.09
1.04
-2.9
0.61
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.118

> <PUBCHEM_SHAPE_VOLUME>
291.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$