NMPC 037-(E)-2-Nonenal (5283335)
  -OEChem-10062318573D

 26 25  0     0  0  0  0  0  0999 V2000
   -5.2467   -0.6705    0.3889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    0.5784    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -0.3588   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.0113   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.1466    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.9318    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -0.7456   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    0.3918   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196    0.1191    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.4041   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    1.5611   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.7256    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.3491    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381   -0.4917   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -0.9817    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.1216   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238    1.1540   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.2335    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.0669    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.9234   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842   -1.7544    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -0.3374    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -0.8208   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.2391   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.2639    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.5425   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283335

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
24 0.15
25 0.15
26 0.06
6 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509E0700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.7875

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10519985984591556514
11062470 55 8862942779637355188
11401426 45 11674881099896226156
114248 4 14634869755782893993
12714333 28 12179845009060329934
13690532 89 18260547818591477062
14123238 8 18272932730499140132
1420 363 18410296908595992858
14251718 22 16225768531880814850
14252887 29 17632304449650125918
15242439 84 12685095882237822964
15501527 16 9871743611394817695
15501527 24 13984664767168121051
17834072 33 18041001777885277084
17834076 25 8862942775442491252
18342897 14 13398630554215748530
187816 3 15068341207143445029
20605781 2 9655576313875136462
20645477 56 10519982668924231273
20645477 70 12829472724370123760
20719005 15 18411981356167318038
20724930 31 18410575093263576000
20724930 69 11096165240443471916
20767249 13 18113617889032533123
20767249 213 11095880471369217987
20828058 44 16988840609574408591
21119208 17 14706927349773329675
22485316 2 18409726253376154103
23402539 116 17385718080500153821
23402655 69 12252173083064218195
42 15 17775567541530532756
42788 4 18410292510243429196
449060 50 14549019879301717940

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
12.22
0.87
0.69
1.73
0.04
-0.01
-4.11
1.08
0.04
0.01
-0.09
0
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
359.474

> <PUBCHEM_SHAPE_VOLUME>
128.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
