NMPC 452-5-Methyldecane (93071)
  -OEChem-11112300493D

 35 34  0     1  0  0  0  0  0999 V2000
    0.7496   -1.6417   -0.3319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5170   -1.2032    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -0.4804   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4549   -0.3195   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.3640    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -2.5875    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    0.0049    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975    1.4355   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595    0.9128   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678    2.3042    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9475    1.2108    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200   -2.2190   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357   -0.6731    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.1005    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0123    0.1662   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3827   -0.9132   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083   -0.8264   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    0.6211   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.2675    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    0.8429    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   -2.1335    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112   -3.5011    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.8832    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803    0.4947    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -0.9263    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.0721   -1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    0.9618   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042    0.4362   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489    1.8556   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957    3.0625    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    2.8187    1.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    1.7030    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7404    1.7158    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    0.2899    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5927    1.8622   -0.2831 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  6  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  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  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
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93071

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
40
211
198
73
7
67
10
33
171
38
190
51
152
212
81
26
214
188
3
174
92
19
196
144
17
139
187
145
89
98
201
114
177
6
185
97
47
194
24
143
213
48
18
21
15
86
52
49
123
189
107
54
63
125
57
99
27
45
70
178
105
8
127
110
28
59
202
2
186
94
203
46
132
150
141
146
5
183
74
58
76
182
65
35
14
165
50
88
149
137
118
168
4
87
209
23
138
90
169
153
101
85
34
13
126
210
64
75
167
78
154
12
39
204
69
32
142
109
197
140
82
136
93
199
180
84
179
95
161
83
155
193
16
133
120
147
29
25
184
61
9
134
102
163
117
37
148
31
191
116
173
56
36
68
11
122
166
128
207
130
55
192
164
96
200
43
30
42
119
131
157
121
159
80
181
72
20
175
108
104
41
172
170
22
208
44
160
77
195
71
158
129
79
176
53
113
66
100
156
60
91
111
205
151
112
206
103
124
106
162
62
115
135

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00016B8F00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9255

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 8286206049820622397
122479 349 18266178516485077180
12616999 72 16845570894601028743
14123255 52 18339922713798953120
15775835 57 18342175595886231884
170605 34 18342178864366952143
177051 138 7925908175752675357
17834072 32 18194123138640374188
1798214 55 18411138069024244044
19782 4 18341044220059902936
20621476 91 17460333250991878465
20671657 1 18339081488682896662
20820808 20 18343021081689103923
21499 59 18341326773099421535
21524375 3 18340483490794217934
22096605 113 18410855439085952499
22959321 54 18341899554475972745
22959321 60 18260556653476374809
23500284 214 18335704995716056841
23532345 1 18409168779743438137
305870 269 18335135427634900138
449060 62 18412829062268055725
7364860 26 18339080363559811606
81539 233 18334856116994334284

> <PUBCHEM_SHAPE_MULTIPOLES>
226.37
8.24
2.52
0.85
7.49
0.53
-0.03
-7.58
0.78
-2.65
0.51
-0.19
0.01
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.256

> <PUBCHEM_SHAPE_VOLUME>
149.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
