NMPC 331-3,7-Dimethylundecane (519387)
  -OEChem-10152314373D

 41 40  0     1  0  0  0  0  0999 V2000
   -1.3338    0.1605   -0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0907   -0.5418    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -0.1239   -0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -0.8755    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.5672   -0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5989   -0.4246    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    0.1160   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    1.6809   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494    0.9244   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8654   -1.4262    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1216   -0.5204    0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    1.5570    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4257    0.0408   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -0.0616   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.6274    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.3396    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -0.3201   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.9495   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -0.6494    1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -1.9542    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -0.8740   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899   -1.5163    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706   -0.2207    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -0.0807   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693    1.2004   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    1.9589    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    2.1000   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1227    2.1808   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935    1.0380   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095    1.5000   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -1.2483    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333   -1.2204   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -2.4908    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0780   -0.3410    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1056   -1.6061    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.0669    1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5976    2.6109    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931    1.5180    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2784   -0.4300    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -0.1469   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4884    1.1208    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  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 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  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>
519387

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
157
225
169
10
261
227
194
188
146
113
37
190
33
187
278
130
170
237
234
71
226
253
152
83
248
119
141
114
260
181
128
273
44
173
7
79
231
93
197
205
105
259
50
155
196
201
121
238
186
179
76
32
13
176
26
164
29
211
203
200
272
80
158
264
159
131
280
102
202
97
271
137
266
103
274
265
242
16
133
180
38
222
139
45
136
2
245
109
3
95
118
127
255
195
98
212
206
246
31
229
214
49
17
78
142
19
18
47
106
160
163
43
147
46
62
28
281
112
193
140
124
99
268
134
233
149
153
145
204
244
14
166
177
64
67
236
209
21
82
30
175
84
116
178
58
185
90
168
53
75
263
15
125
96
230
210
122
269
92
174
241
89
249
215
219
218
138
40
258
42
150
22
110
217
61
86
55
107
189
171
91
57
172
35
228
156
41
81
276
85
184
8
251
5
257
270
232
25
220
69
59
191
6
262
27
56
94
74
267
48
223
68
224
104
162
100
199
115
275
144
4
239
165
148
72
182
279
88
11
111
65
54
120
183
66
77
243
60
135
132
161
167
23
63
213
254
154
20
250
129
207
12
123
247
73
87
101
240
208
9
151
198
39
277
256
52
235
70
221
24
143
252
126
36
51
216
34
192
108
117

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 13 hydrophobe
1 8 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>
0007ECDB00000001

> <PUBCHEM_MMFF94_ENERGY>
7.3853

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18412265064368962059
11401426 45 18186239546100932999
12815109 37 18334858325087552799
13081056 2 18410855451865424332
13533116 47 17894906279073750738
14123238 8 18131354115880471279
1420 363 18113905952921832987
15048467 5 17632580461470647105
17834072 33 17775282789899872751
17834076 25 12540699219122089254
187816 3 17095246908541571321
200 152 18333731295245699687
20645477 70 18410857612392704102
21354914 41 8862947169399782883
21652331 79 18341893004524278072
22485316 2 18409166632117566543
23402539 116 18411696582972443383
23557571 272 17531248296980605943
23559900 14 18186525423371772786
3545911 37 18408042931539642396
42788 4 18409450276289937175
4463277 17 18410294701478694357
522135 26 17346883347250711870
5374978 207 18408599262695318056
542803 24 17489592259912424835

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
14
1.39
0.77
11.15
0.4
-0.04
-0.94
-0.73
-1.65
-0.14
-0.3
0.09
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.193

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
