NMPC 1600-Z-2-Nonenal (5354833)
  -OEChem-12162311493D

 26 25  0     0  0  0  0  0  0999 V2000
    4.8663   -1.0057   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6019   -0.3651    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    0.2914   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4893    0.6864    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -0.7166    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932    0.0319    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.0718   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    1.0622    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    0.7533   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.6660   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -1.0138   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050   -1.0028    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0734    0.9612    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.9172   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092    1.3483    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    1.3124   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285   -1.4155   -0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -1.3111    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.5646    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804   -0.6349   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686    0.6093    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919   -0.8374   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237    0.4973   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    2.1136    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.5138   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -1.4272    0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5354833

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
130
124
126
140
168
3
176
47
138
10
73
186
191
123
152
165
53
177
187
107
41
34
23
190
159
6
131
12
175
8
151
52
60
146
26
67
80
102
192
38
182
162
150
40
56
155
161
28
55
113
89
35
79
128
188
49
33
108
87
32
44
74
57
92
100
147
62
4
84
125
51
82
135
37
65
46
72
36
180
13
174
157
95
7
2
110
43
69
101
48
66
129
9
189
39
173
70
127
116
96
171
141
25
156
45
63
117
61
76
184
21
132
81
136
77
179
194
78
88
119
148
50
178
112
93
115
19
103
64
27
121
90
183
85
75
68
86
105
83
14
99
15
139
94
71
104
5
58
143
164
122
31
29
97
54
20
120
195
22
109
163
149
193
134
111
42
145
153
17
137
158
167
18
114
185
11
133
172
118
160
59
144
142
16
24
181
196
166
170
91
30
98
154
106
169

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
24 0.15
25 0.15
26 0.06
6 0.14
8 -0.29
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0051B55100000001

> <PUBCHEM_MMFF94_ENERGY>
4.2952

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
11987891 38 18411703200878898615
13690532 89 18410856559639796075
14123238 8 9511462221501179321
14251717 144 18412829057941784278
14251718 22 10809351048649038217
14252887 29 17774728576200354822
14455015 7 18187654604301378915
15242439 84 17894347787443516363
177051 138 18341895186441114672
17834076 25 12973602235834408677
20645477 70 18409731742650566942
20719005 15 18410856564240692483
20724930 37 17632578253445870244
20767249 13 16988842787465575829
21119208 17 17240482520050616127
22485316 2 18271523195046576863
23218964 4 18408321060673571349
23402539 116 17561078099588528133
42 15 18343866614773415517
42788 4 18410011044331354829
522135 26 18260831509919083548
57483677 66 18409727391780208659

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
11.42
1.02
0.61
5.11
0.02
0
-2.89
0.14
-0.75
0
0.05
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.654

> <PUBCHEM_SHAPE_VOLUME>
128.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
