60356725
  -OEChem-05102422243D

 43 45  0     0  0  0  0  0  0999 V2000
    4.0986    2.5722   -0.6914 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986   -0.4888   -0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    2.4262   -0.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -2.1854   -1.3879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -1.4723    0.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -1.7809    0.5888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -2.4429   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642   -2.6475   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -2.1287   -0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -1.8519   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -1.6039    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    0.6311    1.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    1.3280    1.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003   -0.4829    0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -1.7491   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -1.2301    1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884    1.9996    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    2.1380   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.3758    0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445   -1.1205    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322    2.2660    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112    2.1392   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077    2.3953    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868    2.2686   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    2.3967   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -3.3512   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -1.6200   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -2.9160   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -3.4632    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121   -2.4285   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    0.2020    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.3545    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -1.4019    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.6095    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5921    2.1073    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -1.9466   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.0278    2.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -1.2814    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750   -0.8304    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    2.2826    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    2.0343   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    2.4961    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7819    2.2654   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60356725

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.11
10 -0.15
11 0.23
12 0.06
13 0.06
14 0.57
15 -0.15
16 -0.15
17 0.42
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.11
3 -0.57
30 0.27
33 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.73
6 -0.57
7 0.18
8 0.3
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 4 6 9 cation
5 4 6 9 10 11 rings
6 10 11 15 16 19 20 rings
6 18 21 22 23 24 25 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>
8

> <PUBCHEM_CONFORMER_ID>
0398F87500000001

> <PUBCHEM_MMFF94_ENERGY>
41.0604

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.777

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18194681690789351244
10498660 4 18051691049394345007
11513181 2 17917720105746419430
11578080 2 17458608021856667143
12035759 4 18267590280814553620
12156800 1 12957610646488250099
12422481 6 18193250058109963064
13122387 1 18266742372449660187
13140716 1 18338803415768755523
13642711 20 14780964194033801844
14081887 123 18053658084038360290
14117953 113 17616249187292614996
17357779 13 18269252609246529231
17492 54 18188512206307070356
18336668 15 18261112950699768276
20691752 17 17603867840123118921
20905425 154 18267875058278191286
21421861 104 18124626130973839953
338550 245 18261958556841222532
3524813 1 17916296135061877883
463206 1 18337397157170341969
5282940 2 18190750927649972332
57091435 65 18196936792936969738
5895379 119 17988375805442138394
6287921 2 17915191121548807594
7064713 232 18129943377652618305
9925002 15 17914596483416834799

> <PUBCHEM_SHAPE_MULTIPOLES>
493.75
7.21
4.31
1.54
1.96
0.61
-0.18
-0.35
-0.61
-1.36
0.89
-0.36
-0.03
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.383

> <PUBCHEM_SHAPE_VOLUME>
281.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$