54687591
  -OEChem-04262413253D

 39 41  0     0  0  0  0  0  0999 V2000
   -5.0871    1.3941    0.4691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5692   -3.6747   -1.2652 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -3.7275   -0.4066 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0140    3.1989   -1.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    0.7434    1.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    1.6662    0.5269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    1.9359    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.1828    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    1.6248    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    1.3898    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.6404   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -0.0142    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    0.1969    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    2.3964   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.8782   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -0.0026    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853   -1.1577    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933   -0.6286    1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.3034   -0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -1.1343   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448   -2.2894   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -1.9542    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5816   -1.6290   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -2.2776   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -2.4544   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    2.0311    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.8880    2.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    2.2707    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249    1.8734    1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    2.5680   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948    3.4494   -2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -1.1955    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6023   -0.2533    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9474    0.3255   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6978   -1.1270   -0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -3.1740   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   -2.5974    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -2.0184   -2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5369    3.6536   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  2  0  0  0  0
 19 34  1  0  0  0  0
 20 24  2  0  0  0  0
 20 35  1  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687591

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 0.62
11 0.08
12 -0.14
13 -0.14
14 -0.04
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 0.19
3 -0.19
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 0.45
4 -0.53
5 -0.57
6 -0.47
7 -0.12
8 0.44
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 donor
1 5 acceptor
6 12 16 17 20 21 24 rings
6 13 18 19 22 23 25 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342776700000002

> <PUBCHEM_MMFF94_ENERGY>
61.1011

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18272380767140913622
10369192 42 15580109061674625781
10906281 52 17677625326958138104
10928967 22 18193851348746338034
11069576 57 18196926901632848150
11796584 16 17988375835549471365
12422481 6 18127434288550878179
12553582 1 18187094931391920426
12596599 1 18059306386934503859
12633257 1 17987531311513058939
13583140 156 17059762442508471169
14117953 113 18124598574605573967
1454969 45 18264202677585555208
14863182 85 17836359719956233024
17492 89 18340770467661633551
17818456 19 18271818873918641937
17974551 9 15190807909048490026
1813 80 18259705588131430449
19141452 34 18341051809462222569
20626108 58 18339352067200749626
20775530 9 18341618134980538790
21315759 227 17900534885212860067
21344244 181 17760344618651025261
23379529 103 18053389799576713406
23559900 14 18060145323070192696
25222932 49 16841907515030651991
26353 1 17458630020732326972
340366 18 18407759227543762813
397830 11 18124853696634251682
4280585 95 18261103072248568250
46194498 28 17533766359329038367
463206 1 18335143033668891834
5081480 168 16588027930872274285
56633871 153 18341619149046631299

> <PUBCHEM_SHAPE_MULTIPOLES>
494.23
10.33
4.45
1.47
4.48
1.58
-0.07
9.06
-0.42
-0.57
-2.04
-0.67
-0.46
-1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.378

> <PUBCHEM_SHAPE_VOLUME>
275.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$