NMPC 238-2-Heptadecenal (5363335)
  -OEChem-10132317143D

 50 49  0     0  0  0  0  0  0999 V2000
   10.1834    1.1590   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690   -0.4661   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1031    0.3294    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.1239    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216   -0.2747   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -0.6450   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970    0.4664    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -0.0219    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828   -0.2120   -0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.8557   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244    0.5166    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.1664    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5055   -0.1887   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.9642   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7452    0.5491    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -0.2580    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    0.1058   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2565    0.8025    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386   -0.5184   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -1.4972    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.3589   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    0.3861    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    0.1976    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    1.1514   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908   -0.3279   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866   -1.3103    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -0.7602   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -1.6584    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6595    1.4914   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    0.5440    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186    0.1328    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392    0.9716   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9978   -0.2396   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9967   -1.2515   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -1.8267    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.0581   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1952    0.5640    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2232    1.5495   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    0.8175   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.0200    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5219   -1.2128    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5308   -0.2584   -1.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601   -1.1312   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115   -1.9508    0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7762    1.5668   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7673    0.6103    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6486    0.0263   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1739   -0.0557    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364   -0.0825   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    0.9844    1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  2  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363335

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
61
43
113
81
58
9
116
51
20
2
45
39
17
84
99
65
53
71
31
94
66
26
105
87
101
86
77
11
103
115
33
93
5
7
49
100
104
73
80
60
48
25
47
112
15
62
83
29
95
32
72
102
85
98
46
19
114
89
57
64
59
38
18
55
56
90
24
12
79
30
21
109
96
97
69
37
67
68
91
92
107
22
23
34
27
41
82
110
75
3
88
36
74
111
28
44
106
16
40
4
35
10
14
54
50
78
42
63
8
6
108
52
70
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.14
16 -0.29
17 -0.14
18 0.5
48 0.15
49 0.15
50 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0051D68700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0345

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 17385443223988957103
11211813 74 17489300945931109112
11315181 36 18343023294372630531
11638347 137 8214146257445104560
14251764 46 18410573985151457635
14344974 52 18130784611321614200
14428016 248 18343306967650345289
15061470 23 17967530156729796197
15510794 2 18409172103948599954
155225 1 18335421297196701908
20621476 8 11095883761314140867
20812841 46 15502375656598564828
21095086 128 12247680465763110756
21150785 3 18060701693734843390
21362267 2 17968647332556573156
21362267 313 17677320594141994273
22224240 67 16805322202294056450
232437 2 10447927274257789941
23521765 1 18342174458379255315
23581129 1 18409448085244608515
246663 6 12679464192681641506
28498 318 11455893559926515664
335352 9 17917708015866654167
33684 2 7997970176564114491
59682541 35 17240485814132393657
67123 10 18409448089840334123
8209 1 18131349708779905834

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
42
0.9
0.69
9.99
0.01
0
10.94
2.82
-0.94
0.03
-0.2
0.01
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.909

> <PUBCHEM_SHAPE_VOLUME>
232.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
