40521
  -OEChem-10091916373D

 38 39  0     1  0  0  0  0  0999 V2000
   -1.0048   -3.1909    2.2955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2849   -3.9398   -0.2717 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    0.2512    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    2.9507   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    0.3061    1.4416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    0.5728   -0.6073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    0.4187   -0.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0456   -0.6236   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.8035   -1.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.8504   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.3229    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    1.8763   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.2325    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -1.0397   -1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -2.3723    0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810   -2.1793   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133    1.7994    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.9774   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131   -2.8454   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.8242    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    2.0023   -0.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8279    1.9256    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    0.1491    1.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    1.3228   -1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299   -0.8621   -2.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -1.7484   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -0.7532   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -0.8542    1.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -0.5175   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -2.5463   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722    1.7225    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    2.0404   -2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.7644    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    2.0815   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    1.9448    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    0.0995    0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564   -0.7636    1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    1.0318    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40521

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
76
82
75
40
68
52
41
35
69
77
25
23
47
61
74
46
38
72
53
28
34
15
60
43
78
56
65
79
36
64
81
39
86
63
67
16
73
13
71
80
51
11
37
45
21
31
33
48
55
83
42
12
14
66
24
10
17
44
70
5
18
59
9
22
84
62
32
57
58
4
7
85
2
30
19
6
26
29
49
54
3
27
50
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.54
11 0.66
12 0.09
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.28
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.48
7 0.36
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 12 17 18 20 21 22 rings
6 8 13 14 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00009E4900000001

> <PUBCHEM_MMFF94_ENERGY>
92.5699

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17836662090012401957
11578080 2 17201636898663649113
121448 382 18270951363354235661
12293681 4 18197208359994354255
12422481 6 18052014473770473259
12788726 201 18193286405716529243
13052359 8 18409161117242233223
13134695 92 17477475877997892359
13140716 1 18053103110155854879
13583140 156 17095241406335680628
13681431 1 17329724617521436919
14787075 74 17775272872768340537
14866123 147 18335128770430771826
15209289 33 17699021582267298812
15309172 13 18265901263118729893
16945 1 18339645637116511375
20197701 30 18264763260014600511
20600515 1 17469273404926394000
21033648 29 18191848060468142856
21041028 32 17980480380047361671
229495 10 15720254914036726908
22956985 138 17318742261866333931
23419403 2 14186724334160973831
23558518 356 18192146212084938868
23559900 14 18272100349401020980
24893989 43 14220645315602413832
2748010 2 18123218738914970711
3383291 50 17837781028226391470
35225 105 18187664517033163659
404807 14 14399025358314009398
427121 178 18127982918265864593
4340502 62 18198638635917738825
484985 159 17603576457047857946
59755656 520 18270961228735819860
6438718 38 18342745155805020590
81228 2 18338240473914359375
9981440 41 17417231179317150714

> <PUBCHEM_SHAPE_MULTIPOLES>
445.34
6.29
4.06
1.81
6.84
3.85
-0.28
-4.3
-1.84
-3.59
-0.62
-0.07
0.84
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.706

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$