NMPC 283-2-Piperidinone, N-[4-bromo-n-butyl] (536377)
  -OEChem-10132317283D

 28 28  0     0  0  0  0  0  0999 V2000
   -5.7115   -0.0286   -0.1346 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    2.1600    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -0.1338    0.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678   -1.4671    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -1.5061    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.4241   -0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.0866    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    0.9311   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    1.0434    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -0.1899   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -0.1154    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.1829   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -1.8196   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602   -2.1425    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -2.4911   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.3451    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -0.5851   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041   -0.4623   -1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.8872    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    0.8614    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2165    1.6990   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    1.1704    0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.1321   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2893    0.6148   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925   -0.9371    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    0.8178    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.6400   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.1360   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536377

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.23
12 0.23
2 -0.57
3 -0.66
4 0.3
7 0.3
8 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 hydrophobe
1 2 acceptor
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00082F3900000001

> <PUBCHEM_MMFF94_ENERGY>
10.6924

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16516231943545696189
11471102 20 18408887342904390352
14115302 16 17489867172100154895
14251717 144 18411418405829125726
14993402 34 18201445774332435430
15477762 27 18341895177555988902
15757776 16 18412827954425021222
17834072 33 18411979191989364023
18186145 218 18187074066862815187
20606313 2 18408040723404271180
20645477 70 18410856534118470927
21119208 17 18273496780101319863
21256008 61 18272653445845006568
22289505 5 18261383413280254837
22485316 2 15697995249877656159
23402655 69 18410575089316775005
23590187 302 18409729560553641557
2748010 2 17977688703234510930
3060560 45 18411698798495261582
4047638 21 17167865270309758398
42 15 11384117449270733543
4990 188 18113617876622605795
522135 26 18410291402453109719
58051976 100 18342173414765753199
93112 12 18411135870459567183

> <PUBCHEM_SHAPE_MULTIPOLES>
242.05
9.4
1.46
0.86
14.47
0.32
0.03
-0.91
2.13
-1.59
-0.07
0.06
-0.05
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.495

> <PUBCHEM_SHAPE_VOLUME>
153.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
