47004508
  -OEChem-04262405513D

 35 37  0     0  0  0  0  0  0999 V2000
    4.9201   -3.5445    0.2726 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    2.1458    1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.8066   -1.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    2.5073   -0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3684    0.8598    1.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.4716   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    2.7237   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2173   -0.3084   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0845   -0.2526    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    2.0456   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.6847   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    2.2336    0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -1.3297   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578   -1.2678    1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -2.3319   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3450   -2.3034    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.4698    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -0.3611   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.7908    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.6217   -1.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499   -1.8366    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2646    3.2506    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913    3.3906   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.0845   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.8230   -0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    2.2335   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    2.5387   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -1.3497   -2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -1.2546    2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -3.1482   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944   -3.0965    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    1.2761    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852   -0.2060   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757   -0.9416    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.4260   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47004508

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
5
14
19
34
40
7
13
35
36
30
33
27
21
39
9
28
20
2
25
11
41
42
17
12
4
43
15
26
16
31
10
18
44
38
22
6
3
8
37
23
24
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.2
11 -0.14
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.11
24 0.27
27 0.37
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.73
5 -0.57
6 0.01
7 0.48
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
3 3 5 6 cation
5 3 5 6 8 9 rings
6 11 17 18 19 20 21 rings
6 8 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CD3B5C00000001

> <PUBCHEM_MMFF94_ENERGY>
36.7778

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18340220638585342974
10968037 57 18341054034128434147
12174731 88 17178267496729431242
12363563 72 18335144210468357097
12553582 1 18200322133341176269
12596599 1 17987533536295633522
12596602 18 16629409227440620233
12990986 174 18337672988834292950
13965767 371 12391518538322730840
14168556 18 18410286988292827330
14251731 5 18410015429065741734
14347329 18 9150587112419455358
14429380 30 18335703815175706554
14848160 33 18336547221670263223
14848178 5 18409157818638868994
14848178 96 9007064543208128822
14863182 85 17976261562427087388
14866123 147 18194967344932881945
14950920 106 16917058950179855770
15342168 16 8790622411369155335
15352361 1 18409728465083922950
15475509 35 17264979867542926411
15475509 8 17531515573823986783
15537594 2 18340506532977093990
17492 89 18409167701522407134
19141452 34 18268433438619193633
20403669 9 18409449197857675919
20775530 9 18341338824809536238
21095088 737 8285614452530016201
21315759 227 18113614612131352762
21475661 188 10806568150375560883
21864079 5 9511455606966830340
22907989 373 10954324993792497433
235170 7 16732984275044327846
23559900 14 18261666043339313293
23572383 38 18336248098810290986
27216 239 11023819591924155349
312425 83 16950001426316778028
316301 35 18193269699122260994
345986 75 17845669156460293225
44062 13 18261955124602676933
463206 1 18045503010943703538
5048184 11 9151168748989357374
5365585 94 18187653487309474579
56633871 153 18268721523808672051
6431902 208 18336544928738638322
7064713 232 17131847477282200951
88748 71 18335708229905662387

> <PUBCHEM_SHAPE_MULTIPOLES>
417.3
11.49
3.83
1.3
2.15
0.44
-0.06
11.59
-0.7
1.42
-0.16
-0.58
0.19
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.534

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$