NMPC 1112-hexadecanal (984)
  -OEChem-12162301353D

 49 48  0     0  0  0  0  0  0999 V2000
    8.9284    1.3367    0.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654    0.3501   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -0.5481   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834   -0.4330   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    0.2353   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235    0.4649   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.6584    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0390   -0.3210   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133    0.1735   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792    0.5718   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558   -0.7189    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581   -0.2668    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    0.1174    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8286    0.5758    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7013   -0.7362    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0994   -0.2538    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9475    0.1108    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1245    0.9702   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    1.0360    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.2075   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -1.1956    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -1.0855    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -1.0875   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.9082    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581    0.8703   -0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.1271   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845    1.1093    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -1.2557    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -1.3600   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -0.9323   -1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0314   -1.0160    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.7883   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.8597    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224    1.2367   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2066    1.2075    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -1.3899   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -1.3488    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6337   -0.8936   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4935   -0.9483    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.8066    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.7414   -0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9100    1.2460   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7519    1.2124    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090   -1.3363    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545   -1.4150   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0694   -0.9085    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2294   -0.8773   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9735    0.3983    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9004   -0.4429    0.1509 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  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  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
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
984

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
31
33
55
15
109
40
49
100
85
91
2
105
29
86
7
81
18
98
30
89
3
107
103
111
8
108
84
93
99
51
74
46
113
9
76
73
110
87
71
56
21
41
80
34
25
82
83
77
42
28
78
114
35
121
75
69
12
38
60
79
117
66
23
59
48
61
88
58
19
112
5
45
27
118
32
92
65
13
115
106
10
47
4
52
36
39
90
62
24
67
64
11
102
96
97
17
68
120
14
101
70
54
104
116
37
119
72
26
44
50
6
22
53
63
20
94
43
95
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
17 0.45
49 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 16 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
000003D800000001

> <PUBCHEM_MMFF94_ENERGY>
-2.9303

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 18187083962198452839
11315181 36 18202848756107821859
11638347 137 15936404525609024560
14123256 10 18410573976561516551
14251764 18 16917351415908953914
14251764 46 18412545409547643215
14428016 248 17846503642335396817
15510794 2 18408890628613154219
155225 1 18343020030778247200
16120349 18 18334294305951577852
20621476 8 10879992454314152771
21362267 2 18341315782611758480
21362267 313 18264766558538934914
22224240 67 17458062673286061074
232437 2 18407759223106454962
23521765 1 18341894086539090287
23581129 1 18409448085244628007
246663 6 15430038751418988231
28498 318 10375874074118981976
33684 2 8142086459297481148
59682541 35 17966971633774294417
67123 10 18410575093258294759
8209 1 18410855455833201006

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
37.19
0.88
0.63
9.06
0.06
0
3.57
-3.35
-0.73
-0.01
0.11
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.835

> <PUBCHEM_SHAPE_VOLUME>
221.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
