65326474
  -OEChem-04262411493D

 36 37  0     0  0  0  0  0  0999 V2000
    1.0347   -2.8525    0.9640 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.0253   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814    1.6008   -0.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    0.3257   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868    0.0336   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.1023    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    0.2794    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.2833    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.0107   -0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    0.9133    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.8710    1.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403    0.9172    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -1.4323    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569    1.1856    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894   -1.3601   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    0.6066   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -1.7429    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475   -0.7235   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    1.2115   -1.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9866    0.7832   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7510    0.1299   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -0.2528    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.3575    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206   -0.4494   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5624    1.1616    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270    1.9580    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.1096    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    1.6422    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733   -1.4739   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5415   -1.5366   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -2.1359   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -2.7739   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3342   -1.0352   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    2.1273   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    0.5988   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6460    0.7243   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  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 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326474

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.36
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.36
32 0.15
33 0.15
4 -0.14
5 0.14
6 -0.14
7 0.42
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 8 9 10 11 14 rings
6 6 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03E4CD8A00000001

> <PUBCHEM_MMFF94_ENERGY>
63.7881

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409728478000727193
10693767 8 18128544774105783214
10912923 1 18272089361904161915
11089746 13 14056997260719815431
11128504 68 18202002140011346980
11545043 162 14908178634186124395
11796584 16 15338291030342314500
12107183 9 17408532740660338867
12236239 1 18131350782906695760
12616971 3 18268996397140807715
12730499 353 18040442070279002834
13167823 11 18059851740796920079
13631057 29 18266456697549497551
13685833 64 12751243605872226292
13760787 19 18202000985150207361
13760787 5 18410296865329653120
14251718 22 17561364002138476636
14251732 14 17275106166910521061
14251757 5 17986385809703324495
14528608 73 18409164419876924604
14576447 43 18131063848630913042
15375358 24 16877661240874385579
15537594 2 18059863844114811937
16752209 62 17274525543694372671
17138139 8 18055045887315940127
17834072 33 18201999928029219497
18222031 100 16414897730852073709
200 152 18342172254992330937
204376 136 18187090567800326946
20612939 158 18335704906191669542
20621476 21 15554451846318437829
20645477 70 18114454553078548410
20715895 44 11459241525668367663
21054139 6 18342166769881964990
21065201 7 15984822571566422907
21267235 1 17274822506628874141
21521239 73 18131358497285528350
2297311 6 16415483766017373105
23402655 69 18412830192144998502
23557571 272 15575292981906887963
23559900 14 16056586669320348489
3060560 45 18259983760826962134
33382 64 15123522397549232316
335352 9 18334299769698273326
351380 3 17704063024049618023
474 4 18261680358713237000
5104073 3 16845565418655331451
543368 44 18271811249813575521
633830 44 18267319646061115082

> <PUBCHEM_SHAPE_MULTIPOLES>
385.21
13.62
1.98
1.41
1.5
1.51
0.02
-3.21
-6.69
-1.8
0.33
1.74
-0.11
-2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.094

> <PUBCHEM_SHAPE_VOLUME>
226.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$