NMPC 952-Decane, 1-fluoro- (9541)
  -OEChem-12012313103D

 32 31  0     0  0  0  0  0  0999 V2000
    6.1634   -0.3926    0.0169 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.4558   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -0.3975   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -0.3703   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    0.4786   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.4832   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.3746   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243   -0.3908   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0710    0.4536    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    0.4444    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359   -0.3900    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    1.0905    0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    1.1298   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -1.0342   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -1.0619    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.0327    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -1.0167   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.1272   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    1.1317    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.1321   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.1363    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -1.0197   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -1.0385    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.0348   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -1.0634    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585    1.1085    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1050    1.1056   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    1.1045   -0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492    1.0464    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -1.0268    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018   -1.0326   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216    0.2527    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  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
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9541

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
2
1 -0.34
10 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 11 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>
1

> <PUBCHEM_CONFORMER_ID>
0000254500000001

> <PUBCHEM_MMFF94_ENERGY>
-3.6111

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18260830397965574505
12815109 37 18410855464428416833
13533116 47 16588012482117756864
14123238 8 18410575084673667413
1420 363 18410016541625827603
14251764 46 18410572889940104403
17834072 33 18342738558745660597
17834076 25 18410573989451699683
187816 3 15357697483107105797
20645477 70 18200315403750149462
20719005 15 18410573985151477133
20767249 13 18410575084668366661
20767249 213 18335139812522007876
23402539 116 18130782369749683973
23521765 1 18341895194645920901
366044 4 18407760343845083979
42788 4 18410855464486549541
8209 1 18409448089539601860

> <PUBCHEM_SHAPE_MULTIPOLES>
219.1
15.74
0.79
0.61
0.14
0.02
0
-0.93
-0.3
0.05
0
0.06
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
385.53

> <PUBCHEM_SHAPE_VOLUME>
144.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
