NMPC 1294-n-decane (15600)
  -OEChem-12162305483D

 32 31  0     0  0  0  0  0  0999 V2000
    0.6609    0.3879    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -0.4161    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141   -0.4894    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962    0.4625    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    0.3618    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992   -0.3430    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -0.5110   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    0.5305   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    0.3295   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.3129   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    1.0461   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    1.0379    0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618   -1.0407    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -1.0985   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -1.1540    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.1263   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    1.1243    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    1.1084   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    1.0455   -0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    0.9800    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -1.0374   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -0.9559    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -1.2094    0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -1.1111   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4887    1.2289    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    1.1299   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5879   -0.3145   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    0.9167    0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294    1.0190   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    0.3299   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7202   -1.0015   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.9008    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15600

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00003CF000000001

> <PUBCHEM_MMFF94_ENERGY>
-5.7919

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575080368118122
114248 4 18411136935110147225
12815109 37 18040434390787559549
14123238 8 18410856555344822293
1420 363 18341900701105438643
14251718 22 18410573998252721803
15501527 16 18261955138152723757
17834072 33 18201437016635558476
17834076 25 18409166614578721894
187816 3 16774080674006094275
20645477 70 18269838627728325310
20719005 15 18410855455833194496
20767249 13 18410855455843770011
20767249 213 17385726915221481668
23402539 116 18408880741935256645
366044 4 18260267451495257243
42788 4 18410012134904901388
8209 1 18408603665073641597

> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
13.94
0.79
0.62
0.19
0
0
-0.1
-0.68
0
0
0
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.081

> <PUBCHEM_SHAPE_VOLUME>
137.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
