NMPC 1386-Pentadecanal (17697)
  -OEChem-12162307253D

 46 45  0     0  0  0  0  0  0999 V2000
    8.4666   -1.2891    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5806    0.5732   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.3368   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.2451   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.4802   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807    0.6143   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698   -0.3825    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.2075   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967    0.3826    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.6488    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624   -0.4777   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323   -0.1734    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2540    0.3353    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798    0.7071    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4798   -0.5627    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3776   -0.0668    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6056    1.2426   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976    1.2044    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -0.9523   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -1.0211    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223   -0.9278    0.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285   -0.8705   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    1.1099    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    1.1584   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9691    1.3096   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    1.2257    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -1.0570    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3644   -1.0230   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.7850   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632   -0.9334    0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7168    1.0898   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    0.9885    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.2391    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    1.3632   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9348   -1.2052    0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9584   -1.0541   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -0.8038   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -0.8551    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2925    1.0628   -0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2718    0.9010    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808    1.3336    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    1.3694   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4854   -1.2825    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3928    0.0372    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5066   -1.1191   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879    0.5568   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17697

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
14 0.06
16 0.45
46 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000452100000001

> <PUBCHEM_MMFF94_ENERGY>
-2.0864

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11638347 137 18202284680635949238
12091667 2 17749107795136505157
14123256 10 18410856559645064325
14251764 18 18202004313101132128
14251764 46 18410856563934756870
155225 1 9943515325149528426
17834076 25 15626506094682297316
18006028 8 18131632287542496016
20621476 8 18259983768989278135
21095086 128 18333730217077195531
21315763 28 18411419518194221160
22224240 67 18410572902830586363
232437 2 18411419518631811223
23521765 1 18341895194909749453
23581129 1 18409448089539582309
246663 6 17822012007914955496
28498 318 18334857203990357806
33684 2 18410855460128161803
5283156 175 18411702080419610780
67123 10 18410575101842954597
8209 1 18333450945471286228

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
33.21
0.88
0.61
7.13
0.05
0
5.08
0.98
-0.59
0.01
0.05
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
578.859

> <PUBCHEM_SHAPE_VOLUME>
208.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
