69794698
  -OEChem-04192414563D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.0843    1.9719    2.6561 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.6902    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -2.0677   -1.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.9491    1.0496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5832    1.7711    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    0.5597    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    1.0008   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -0.7751    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    1.5572   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -1.8603    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774   -1.1124   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    1.7947   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    1.2199   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635   -0.1149   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -2.2037    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    0.1031    1.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420    2.7174   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303    2.0464    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055    0.7637   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5628    0.0583   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    2.6043   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.6061    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -2.7862    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -2.1476   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    2.0146   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    2.7426   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.2249   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    1.9964   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843   -0.3774   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -2.9093    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69794698

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
8
54
58
88
43
61
84
92
46
74
13
16
44
4
64
53
68
94
95
17
35
21
32
7
48
100
27
77
101
99
20
37
11
59
33
55
80
56
10
62
81
18
50
3
96
47
39
75
79
73
71
83
49
67
86
15
6
29
52
82
2
42
5
38
89
36
28
57
78
22
14
97
66
25
70
91
76
72
85
30
45
19
9
51
65
69
41
24
31
40
93
34
26
60
87
12
90
63
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.2
11 -0.15
13 -0.15
14 -0.15
15 0.66
2 -0.65
21 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.5
4 0.37
6 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 15 anion
6 6 8 9 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0428FB8A00000001

> <PUBCHEM_MMFF94_ENERGY>
28.6549

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18048620371369069476
12423570 1 8713773411565596162
12716301 132 17905293545656801209
14251745 187 17979062018584438221
14614273 12 18193010428577415420
14761567 1 18343866623521891608
14817 1 15330633859066727769
15210252 30 17462258529863783959
15279307 12 17051623552322798065
15490181 8 17840331933503063258
15906896 17 17200267787638629705
16945 1 18411704257646399888
20473742 2 17098889439723956495
21160774 45 18337129907172586841
21339142 149 17488475070273124728
21339142 36 17773045369737324088
21452121 99 18189591965322164315
22802520 49 18194119844088513847
23382010 3 18339065047585011093
23388829 49 17328295845237395994
23419403 2 17628631152810638264
23559900 14 18341057320807090142
2748010 2 17982441895563390680
298252 57 17895752889851955356
3060560 45 18043517327092714493
353137 74 18044659943080623398
430814 3 17267258733380044304
68419 9 17098021040428725265
81228 2 17973740347640426112
8272917 22 17476107647557389105

> <PUBCHEM_SHAPE_MULTIPOLES>
302.9
3.88
3.01
1.86
0.4
2.04
0.77
-1.3
-2.88
0.89
1.04
0.96
-1.11
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.442

> <PUBCHEM_SHAPE_VOLUME>
184.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$