NMPC 1293-n-Decanal (8175)
  -OEChem-12162305483D

 31 30  0     0  0  0  0  0  0999 V2000
    5.3068    1.1170    0.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.5016    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257    0.2870    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3961    0.4349   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.6507    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -0.3036   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.0866    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469    0.6316   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809   -0.8489   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2512   -0.1498    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -0.1024   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -1.1193    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143   -1.1822   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626    0.9547    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    0.9179   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    1.0709   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    1.1041    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -1.2785    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -1.3276   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -0.9393   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -0.9736    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    0.7529   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    0.7332    0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    1.2697   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.2918    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -1.5131    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8437   -1.4681   -0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1036    0.5367    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3502   -0.8012   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3043   -0.7709    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.7425   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8175

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
4
126
62
144
21
168
19
155
67
165
9
53
55
42
105
2
139
23
3
114
163
41
81
145
18
121
43
80
5
176
120
51
141
68
150
61
159
123
115
173
102
16
66
8
79
10
28
169
162
86
47
135
75
25
156
7
142
124
17
52
74
177
87
84
122
152
56
65
160
118
132
31
14
24
101
175
103
27
94
45
46
59
35
171
104
58
32
172
164
117
111
91
158
22
26
147
73
40
39
167
48
49
113
134
95
60
166
137
63
37
82
69
148
136
30
78
106
119
34
151
85
107
99
13
129
100
88
11
96
149
64
146
112
54
29
38
76
15
154
97
36
131
33
12
170
110
161
109
108
57
20
157
6
44
133
98
77
125
128
70
138
50
174
71
93
153
83
90
72
127
89
140
116
130
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001FEF00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.376

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18261114096833355554
114248 4 18410573980861758603
12815109 37 18113337505278183053
13533116 47 17240755139311269442
14123238 8 18411138030326807695
1420 363 18260272945143206243
14251718 22 18411699894128367227
14251732 16 18336548325772335259
15242439 84 13398627260070765071
17834072 33 18059852895726280845
17834076 25 17632577145296873918
187816 3 15769776857891558579
20645477 70 18201442407453063662
20719005 15 18410573972282431975
20767249 13 11386368140571321779
20767249 213 18260550038794248005
220451 1 16559031584539300247
22896161 15 18338516443296936335
23402539 116 18408880746320024631
366044 4 18260830397433325059
42788 4 18410573976672286349
4463277 17 18412826872156644097
59345606 91 18412543210492745681
8209 1 18410856559639796103

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
15.13
0.89
0.61
3.93
0.04
0
1.59
0.13
-0.49
0
0.04
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
391.272

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
