NMPC 401-4,7-dimethyl undecane (519389)
  -OEChem-11112300303D

 41 40  0     1  0  0  0  0  0999 V2000
   -1.4312    1.9249    0.1654 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0177    1.5726    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    1.2661   -0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.9690   -0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0716    0.7980   -0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577   -0.2044    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2329   -0.5453    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    2.2804    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.7623   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -1.5872    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -1.6040   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991   -2.6814    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483   -2.9510   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    2.8181   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    0.7296    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    2.4198    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.4038   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    2.1212   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.8637    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    1.1374   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.6596   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -0.0253    1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.2151    1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.4323    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -0.8997    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095    1.4694    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    3.1686    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    2.5003    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    1.6795   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    0.5146   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057   -0.0339   -2.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.7979   -0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -1.6291   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -1.2832   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -1.7167   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -2.5351    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -3.6615    0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -2.6936    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -3.6917   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716   -3.3152    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6066   -2.8817    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519389

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
128
172
212
184
53
118
178
157
24
15
84
220
202
43
20
166
132
187
26
180
60
58
51
192
108
189
193
215
127
39
45
111
205
30
214
142
209
28
183
217
40
218
161
210
27
77
169
104
44
107
129
199
66
155
213
62
70
206
198
219
106
19
46
98
195
203
151
136
176
186
22
141
175
150
16
126
100
41
200
164
156
208
14
67
188
76
91
114
146
37
99
75
173
5
119
33
89
204
124
194
197
131
32
35
112
94
1
57
61
125
207
167
149
82
191
163
159
88
4
121
68
13
130
7
170
95
123
147
117
162
116
11
6
134
196
65
38
179
216
64
31
50
81
96
23
103
137
109
153
113
171
71
181
144
12
55
92
139
63
122
47
49
120
59
133
211
9
48
79
158
3
72
34
78
177
148
87
185
182
80
174
168
190
17
52
10
90
29
93
74
201
154
165
160
138
97
140
73
102
110
8
69
25
101
21
56
42
135
145
83
105
36
143
18
115
85
86
54
152

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 13 hydrophobe
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0007ECDD00000002

> <PUBCHEM_MMFF94_ENERGY>
7.9923

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18058712685226142591
12553582 1 18268431407257515307
12932764 1 18337119955839526052
14178342 30 18411691089250654336
1420 336 18263918839385399435
14251705 54 18336256954959431147
14251711 518 18126553759387684126
14787075 74 17694498548108566764
15279307 12 18265350433689248160
15279308 51 18117560617692375060
15375462 189 18338241590932923475
18522851 12 18337967721931648849
18522851 268 17532071916915063263
20442098 301 18341337712201711202
20645476 183 18266193742002074277
21634736 98 18261959548809790990
232386 152 18057032520000376844
23500284 5 18412261766034447899
23532345 11 18128234732367032938
23532345 88 17822578183784429198
23598291 2 18117289051157769612
23598294 1 18202013109431518185
2871803 45 18265613375755417991
8199 65 17975688708036020394

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
5.83
3.42
1.26
0.58
2.04
0.01
2.56
0.68
-1.76
-0.88
0.4
-0.18
-2.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.73

> <PUBCHEM_SHAPE_VOLUME>
175.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
