304906
  -OEChem-05082422173D

 36 39  0     1  0  0  0  0  0999 V2000
    1.4861   -3.6902    0.8707 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -0.2302    2.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1752    1.4215   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.9192   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.1584    1.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    0.2131   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -0.2804   -1.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3560    0.2068    0.9573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5346   -0.9068    0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    1.4136    1.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019    0.5674   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -1.1465   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802    2.0357    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -1.6539    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -2.1174   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    1.5532   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.6441    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403   -2.8734   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0870    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.5975   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.6527    0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061    0.6839   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    1.1514   -1.7035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -0.1186    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    1.1786    2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    2.1994    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -0.2774   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -1.4743    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -2.2919   -2.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.5285    2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1307   -3.6451   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    1.0737    1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    1.9639   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    1.1728   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -1.1862    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    0.4581    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
304906

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.11
10 0.06
11 0.57
12 0.12
13 0.42
14 -0.15
15 -0.15
16 0.09
17 0.11
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 0.08
22 0.08
23 -0.15
24 0.56
27 0.37
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.36
6 -0.36
7 -0.55
8 0.48
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 5 6 21 22 24 rings
5 7 8 9 11 12 rings
6 16 19 20 21 22 23 rings
6 9 12 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0004A70A00000005

> <PUBCHEM_MMFF94_ENERGY>
68.4739

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.146

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16630532855821927152
11370993 70 16056880238682059718
12035759 4 18128230420642224759
12422481 6 17903344914509630776
12592029 89 18408889533981406675
12633257 1 17775287183751799904
12670545 47 17274828003776069272
12788726 201 17837219533870406319
13140716 1 18268433610290798073
133893 2 17904225649319934681
1420 336 18053660553723812966
14840074 17 17751329878140386634
16752209 62 18409724041373388980
16945 1 18335149677982850089
20600515 1 18272083950393828264
20645476 183 17896333582372915526
20691752 17 17316778563994584417
20905425 154 18196095430292087583
23419403 2 17465366531065132535
23728640 28 18341051908061853810
465052 167 17754483427591053299
5265222 85 18340783585229454846
81228 2 17622729034701516331
90525 40 18334020471051552596
9925002 15 17841109382587191879

> <PUBCHEM_SHAPE_MULTIPOLES>
465.52
6.26
3.45
1.64
3.53
2.83
0.11
-1.87
-0.51
-0.06
0.19
-0.17
0.19
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1034.539

> <PUBCHEM_SHAPE_VOLUME>
255.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$