NMPC 139-2-(2',4',4',6',6',8',8'-Heptamethyltetrasiloxan-2'-yloxy)-2,4,4,6,6,8,8,10,10-nonamethylcyclopentasiloxane (551986)
  -OEChem-10102316233D

 83 84  0     0  0  0  0  0  0999 V2000
   -1.1344   -0.6835   -0.6032 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.1037   -1.1805    1.5726 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7197    2.0475   -0.3317 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -2.2894   -0.2598 Si  0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.8297    2.2832 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -2.5381    0.3219 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    0.4408    0.0111 Si  0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    2.3710   -0.7380 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.9081   -0.2840   -1.8771 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.0652    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.8885   -0.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916   -1.7214    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.3210    2.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -1.6446    1.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417    1.4627    0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599   -1.0063   -0.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    2.4594    0.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7199   -1.8062   -1.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.7781   -1.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.8569   -2.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -2.4380    2.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    3.6063    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.5208   -2.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543   -3.2217    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -3.5001   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780    1.7015    2.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    2.9879    3.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -2.6242    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -4.2987    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094    0.1419    1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947    1.2419   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    3.0079   -2.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068    3.4516   -0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7171    0.2216   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.3213   -3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677   -0.6299   -2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -0.1718   -2.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -1.8767   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -3.4180    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.5422    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -2.1318    2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    4.3955    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0919    3.4002    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    3.9719    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    1.6545   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    3.2932   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    2.9094   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175   -4.0887    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4378   -2.5758    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -3.5735    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8463   -3.8995   -1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -3.0047   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -4.3364   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1625    1.0352    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    2.6857    2.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    1.3055    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    3.0744    3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    2.6091    4.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349    3.9856    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -3.1814    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8267   -1.6191    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -3.1239    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353   -4.3054   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6960   -4.8883   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -4.7830    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    1.0814    1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2367   -0.5491    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694   -0.2872    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811    1.4210   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4545    0.5934   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    2.1996   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    4.0374   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9994    2.9868   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727    2.3892   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8396    4.4851   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    3.0915    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    3.4460   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    1.1854   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    0.3108   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3365   -0.5226   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755    0.6648   -4.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -1.0379   -4.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -0.6154   -3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
551986

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 0.97
10 -0.59
11 -0.59
12 -0.59
13 -0.59
14 -0.59
15 -0.59
16 -0.59
17 -0.59
18 -0.59
19 -0.59
2 0.97
20 -0.08
21 -0.08
22 -0.08
23 -0.08
24 -0.08
25 -0.08
26 -0.08
27 -0.08
28 -0.08
29 -0.08
3 0.76
30 -0.08
31 -0.08
32 -0.08
33 -0.08
34 -0.08
35 -0.08
4 0.76
5 0.76
6 0.76
7 0.76
8 0.76
9 0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
00086C320000000F

> <PUBCHEM_MMFF94_ENERGY>
-7.7197

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 31 18269553832277489379
11513181 2 18338794640923924607
11578080 2 17488743530929534608
12633046 712 18271517607479592583
13782708 43 16343698885708513855
15001296 14 18260269689658287837
15406563 42 17900838342121959332
17909252 39 18342179981269660426
20600515 1 17983854485096430124
23559900 14 18409162216975439591
2818148 4 18334016068562049813
35225 105 14998276070151866904
460360 51 17988639752847555891
4918855 1 18337403642771386401
5081480 168 17489582333784405993
5776283 40 17897751953027765348
6086070 43 17417812894077399985

> <PUBCHEM_SHAPE_MULTIPOLES>
825.51
12.77
5.08
3.24
11.71
0.73
0.53
2.73
-2.87
-1.4
0.8
-2.97
-1.16
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1480.12

> <PUBCHEM_SHAPE_VOLUME>
528.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
