NMPC 486-7,11-Hexadecadienal (543335)
  -OEChem-11112301013D

 45 44  0     0  0  0  0  0  0999 V2000
   -5.5209   -0.8056    0.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.8707   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.6906    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057    0.8407    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    2.6981   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946    1.0319   -0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    2.5233    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602   -2.6786   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    2.0829    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.6147    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.7403   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    2.2718   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -3.8928    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663   -1.4364   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.4378    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266   -3.9273   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7228    0.0429    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577    2.8799   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408    1.7991   -1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437    0.6723   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    1.7781    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    0.9119    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -0.1710   -0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    2.5891   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    3.7179   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720    2.0352   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454    0.9274   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -1.7621   -0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -2.7020   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841    2.6112    1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    2.1764    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    2.8919   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -3.5280   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.5943    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    0.7023    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344    0.6702   -1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.1972   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -3.8681    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -4.8137   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.4079   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.4704    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951   -3.0319   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -4.8016   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -3.9851   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    0.1370   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  3  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  3  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
543335

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
13
19
9
7
48
61
36
33
58
93
100
82
104
78
84
54
62
38
71
90
18
70
57
49
95
21
30
75
37
92
59
94
2
55
5
97
45
24
29
85
87
88
28
69
73
41
74
50
66
35
60
72
23
64
106
56
96
26
20
105
101
3
76
98
43
51
77
86
91
40
15
46
32
22
39
81
10
80
4
63
52
89
44
31
6
47
53
12
103
67
79
34
65
17
16
8
42
68
14
99
11
83
102
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.14
11 0.14
12 -0.29
14 -0.29
15 -0.29
17 0.45
30 0.15
37 0.15
40 0.15
41 0.15
45 0.06
5 0.14
6 0.06
7 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 16 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
4 8 10 13 14 hydrophobe
4 9 11 12 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00084A6700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9889

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18337114557022988771
12596602 18 17203611514421164313
13402501 40 18335141985685763051
14251705 54 17978226059129798660
15110567 62 18410576154268321161
152267 14 17041472818157839747
19930381 70 18193837042146295611
20645477 70 18260828202489025096
21197605 99 18268152139831029043
21304303 94 18266765583128532284
33824 294 18410290303152835824
338550 245 18191026900805082533
5283384 97 18341035351421578341
556388 4 18264486179037548480
653340 110 17549531259953569880

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
10.93
5.34
0.74
13.56
5.49
0.01
-2.61
1.16
-2.21
-0.43
0.16
0.02
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.282

> <PUBCHEM_SHAPE_VOLUME>
217.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
