NMPC 458-6,10-Dimethyl-5,9-undecadien-1-yne (5365876)
  -OEChem-11112300513D

 33 32  0     0  0  0  0  0  0999 V2000
    1.7145    2.0432    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.9849   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    1.7184    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    1.1109    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -0.3312    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182    0.7850    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.1591   -1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -1.5201   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -0.5765    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -2.8051    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -1.6376   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.8510   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941   -1.0801   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    2.1811    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    3.0131   -0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128    1.3583   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.8920   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    0.8077    1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.2975    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.7770    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.5755    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    1.8051   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    3.2529   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    1.7848   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.6114   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.3670    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185   -3.1877    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398   -2.6682    1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -3.5594    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896   -2.3991   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.9437   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.7216   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -1.2832   -0.4985 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 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  3  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365876

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
27
245
16
194
179
239
279
274
117
20
52
181
30
135
294
85
7
90
243
283
278
5
204
238
159
10
65
165
219
246
247
4
178
120
284
153
55
263
170
228
78
54
222
161
142
258
87
261
254
14
240
271
226
69
134
213
98
127
22
176
51
276
232
193
291
132
112
223
95
74
205
82
272
8
252
101
81
53
183
200
102
131
44
217
210
68
123
218
154
67
86
260
267
233
24
128
160
73
255
234
195
277
129
58
40
209
184
96
289
63
197
293
265
108
43
25
268
202
141
167
208
105
139
83
32
97
79
113
157
61
216
38
186
26
168
150
158
162
273
163
146
173
121
281
107
149
198
187
201
48
220
42
109
92
136
125
17
211
285
212
133
264
3
288
46
66
118
188
207
114
192
199
57
34
248
229
6
189
152
75
145
174
137
196
287
221
84
111
270
70
171
115
35
122
29
13
76
104
206
164
140
99
224
236
60
275
225
71
124
28
110
249
31
244
23
215
203
93
172
11
242
39
100
49
41
12
191
103
190
266
19
130
169
250
91
64
88
56
235
80
231
241
89
259
15
9
177
280
21
182
214
282
37
77
2
290
257
47
256
18
227
156
269
292
253
155
33
251
45
138
237
147
62
175
72
286
106
230
180
50
119
185
262
151
144
1
148
36
116
94
143
59
126
166

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 0.14
11 0.14
12 -0.2
13 -0.18
18 0.15
19 0.15
2 0.14
3 -0.28
33 0.18
4 -0.29
5 -0.29
6 0.14
7 0.14
8 -0.28
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 7 hydrophobe
3 8 10 11 hydrophobe
4 1 2 3 5 hydrophobe
4 4 6 9 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E0740000001B

> <PUBCHEM_MMFF94_ENERGY>
10.2486

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17253701681937158218
116883 192 18262511499262348837
12400797 245 18342450405342867582
12616999 72 18041284386321858085
13083527 12 18261936484855971824
14251717 144 18411698832997235995
14251731 5 18266743484735874767
14251757 17 17970042497464391909
14350558 41 18340209708188427737
15757776 16 18410012160753774482
20201158 50 18335140924813088227
20621476 91 18047451358913650954
20645477 70 18342738572179162735
20653085 51 7853564738334654408
20671657 53 18335981991537704363
23590187 169 18272647995679409279
257057 1 18120085092179158234
2871803 45 18410295826084678476
3060560 45 18118969332753859860
33824 294 18339639069805462995
59391676 29 18272090513208591581
8199 65 18411138082046081762
94968 8 18413113874281368110

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
6.43
2.91
1.11
8.3
0.43
-0.27
3.87
-0.34
-1.97
-0.12
-0.26
0.01
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.66

> <PUBCHEM_SHAPE_VOLUME>
168

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
