57098480
  -OEChem-05142407003D

 35 36  0     0  0  0  0  0  0999 V2000
   -1.2844   -1.5787   -1.0813 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    1.8668   -0.3672 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    3.1175   -1.1947 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -2.5647    0.4028 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1621   -2.4653   -1.3775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3013   -0.6279   -0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.4382    1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -1.6465   -0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    1.2631    0.7269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126    1.8073    0.7914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.8989    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    1.1297    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8772   -0.2164   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728    0.0507    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.2336    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329    2.2459   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    0.4539    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    2.4660   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2600    1.9757    1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095    1.5701   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311   -2.4124    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -1.4948    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -2.0657   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -3.5685    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -0.6360    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    3.3405   -1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    1.8954    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    3.0222    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1980    1.5435    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6004   -1.8264    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -2.8035    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242   -2.4856    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -3.2055   -0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795   -4.2134    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   -4.1762   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57098480

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 acceptor
1 24 hydrophobe
1 6 acceptor
1 8 acceptor
5 9 10 11 13 14 rings
6 12 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
036740F000000002

> <PUBCHEM_MMFF94_ENERGY>
50.8746

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18339084787724234318
10616163 171 18198346349584924502
10622 236 18269817835580882871
11578080 2 18196060405109186625
12107183 9 18196379108750818113
12236239 1 18337957916711800853
12633257 1 18198910210308490338
12892183 10 18131342042400666768
13009979 54 18343589512073633584
13140716 1 18341613668208828088
13533116 47 18339078297828079603
14420673 8 17983863280921043950
14576447 43 18337110197588965796
15196674 1 18411700980280281090
15342816 4 18410864265365104492
15420108 30 17621316836981334857
17492 89 18410294748201413635
17818456 19 18200041629307026129
1813 80 17822013069310208044
19141452 34 18197215849736368361
19422 9 18410857672237013393
200 152 18191866936690425625
20281475 54 18411135822956626528
20645477 70 18041273382620939952
21033648 29 14836130926941515577
21065198 48 18413673521436691417
21267235 1 18267314307327153661
21307412 95 18051969212840748230
22950370 63 18336552603834153010
23559900 14 18342165648742299424
23598291 2 18408044008959573513
312423 11 18408609179458364667
4409770 3 17684080288603405420
46194498 28 17096360816477718143
5104073 3 18201721738617984731
56633871 153 18124317107881499123
6823239 73 17702685262949681862
7970288 3 18189892016154802362
9709674 26 18261679263021673819

> <PUBCHEM_SHAPE_MULTIPOLES>
448.26
11.23
3.88
1.06
0.99
1.36
-0.04
9.02
1.63
-1.88
-0.64
0.24
-0.04
-1.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
940.088

> <PUBCHEM_SHAPE_VOLUME>
256.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$