NMPC 038-(E)-2-tridecanal (5283363)
  -OEChem-10062318573D

 38 37  0     0  0  0  0  0  0999 V2000
   -7.6022    1.1490   -0.4298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -0.5756   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.2233    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.0256    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3569   -0.2657   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003   -0.8036   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    0.5108    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -0.2726    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -0.0608   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.0001   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    0.7962    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -0.4304    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761    0.1167   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128    0.6385    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9294   -1.6289    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -0.5361   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501    0.1737    1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.2801    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4039    1.0335    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -0.0832    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -0.2367   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.3206    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -1.8669    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7346   -0.7260   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    0.5170    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    1.5555   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718   -0.3560    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963    0.7973    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8628   -0.1171   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479   -1.0818    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -2.0568    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.9786   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837    0.8524    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0227    0.3688   -0.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9979    1.8141   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917   -0.4899    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3658    0.1920   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931    0.5449    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283363

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
101
12
61
93
73
6
55
106
29
76
24
44
49
11
83
30
71
58
78
31
102
52
57
35
84
65
25
91
2
22
72
48
7
27
103
28
9
95
18
42
79
81
69
75
34
40
77
110
33
53
89
59
15
41
62
3
111
108
43
47
80
36
66
105
23
16
88
60
8
32
97
85
54
87
64
68
20
5
45
114
90
46
39
112
50
26
92
109
14
17
19
10
70
63
86
51
56
94
82
37
99
67
38
113
4
13
74
21
96
100
104
107
98

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
12 -0.29
13 -0.14
14 0.5
36 0.15
37 0.15
38 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00509E2300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.783

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17632296779060022595
11315181 36 16917071092062755915
12091667 2 18411420635629328331
125118 31 18261395576812616892
12714333 28 18343865519572735211
13073987 5 13407338652074440594
13533116 47 17531235133570443138
13964095 4 18202565072884885445
13968360 50 16271932584266873478
14123256 10 13470689243818477189
14251764 18 16443345385990370331
14251764 46 18410856563934776359
14729087 3 18335137579550626525
15048467 5 18334857216674793007
155225 1 18335981979486830573
15690457 1 10592043544570699364
15716309 27 11314031279138211969
17834072 8 17632858633216489363
17834076 25 17167581596109429602
18006028 8 15482672377145650170
20281389 69 18040150699623814852
20621476 66 17968098655126660378
20621476 8 18261111851061429406
20735858 18 12612752415034268168
21095086 128 11167947957471455964
21130983 4 17530686519795745060
21150785 3 15339117944152612373
21267235 1 11025794289174993502
21304253 13 18113337530827169092
220451 1 16443341001208686418
22224240 67 15285358444251905016
22896161 15 9655574110831291666
23035841 295 11097857393328700265
23402539 116 18343579676535273943
23521765 1 18341895194645933898
246663 6 8574713511597794328
28498 318 18271528616060501030
33532 11 9295299330929888304
33684 2 17989207040902270030
42788 4 18201440298396786906
57583515 80 17847063289732935883
59567204 34 18340769248418565721
59682541 35 11602829007801289916
8209 1 18411138038911467522

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
24.52
0.95
0.7
6.12
0.02
0.01
9.05
-2.02
-0.62
-0.04
-0.11
0
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.976

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
