NMPC 115-1-pentadecene (25913)
  -OEChem-10102316133D

 45 44  0     0  0  0  0  0  0999 V2000
    1.2562   -0.4786    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.3579   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.4047   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -0.4694   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -0.3770    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    0.3083   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006    0.4467   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716   -0.5564   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -0.3227    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413    0.2898   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    0.5658    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4312   -0.5347   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9311   -0.2594    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6761    0.3029   -0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6170    0.3221    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -1.0159    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -1.2320   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.1108    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.9055   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745    1.1550    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    0.9546   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.2588   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -0.9793    0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -1.1641   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.8900    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    0.7880   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.1150    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920    0.9265   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782    1.2593    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8783   -1.0691    0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -1.3304   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4098   -0.8382    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647   -1.1011   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141    0.8319   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    1.0494    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    1.2999    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    1.1246   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -1.1325    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514   -1.2462   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9834   -0.9784   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   -0.8124    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8079    0.3927    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8163    0.9180   -1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4974    0.9456    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5280   -0.2773    1.6253 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25913

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 0.14
14 -0.29
15 -0.3
43 0.15
44 0.15
45 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000653900000001

> <PUBCHEM_MMFF94_ENERGY>
-1.5037

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17704075118714368755
11638347 137 16298381341300624954
12091667 2 18113898265658094031
14123256 10 18333731316694077868
14251764 18 18408882923398880193
14251764 46 17346881147805437238
14428016 248 18261119577528753668
17834076 25 18410573989446418439
18006028 8 17060620001295379368
20621476 8 18411417301980066420
21095086 128 13479131297969587065
22224240 67 12468639438977566864
232437 2 18334576845278207490
23521765 1 18341894095139574414
246663 6 15213301919497257424
28498 318 14333413337376344156
33684 2 18410855460128168290
4325135 7 18410292510238128740
59567204 34 18041272163980052029
59682541 35 13551476977033904548
67123 10 18410574002331320335
8209 1 17775003492450469108

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
30.78
0.79
0.67
3.92
0.01
-0.02
-1.82
-2.36
0.02
0
-0.36
-0.01
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.934

> <PUBCHEM_SHAPE_VOLUME>
200.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
