NMPC 1330-n-Pentadecane (12391)
  -OEChem-12162306403D

 47 46  0     0  0  0  0  0  0999 V2000
   -0.0045    0.4394   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.4251   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.4246   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    0.4392   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.3893   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.3751   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.4253   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    0.4372   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132    0.4429   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -0.3797    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -0.3693    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758    0.4800    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    0.4947    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -0.3679    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -0.3557    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.1029   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.0776    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -1.1027    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.0486   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.0538   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -1.1038    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.1318   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.0541    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.0347    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    1.0599   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.9854   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -1.0789    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -1.0985   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.0597    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.1141   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    1.0759    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    1.1531    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.0379   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -1.0891    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831   -0.9768   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   -0.9503    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   -1.0928   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7059    1.2260   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490    1.0256    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912    1.0759   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    1.2097    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9512   -1.1088    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8241    0.2647    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0080   -0.8973   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -0.9270    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848   -1.0602   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175    0.2805    0.0875 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 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12391

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
220
51
140
70
23
161
351
30
339
172
85
42
54
17
350
177
226
122
6
116
62
49
343
25
19
227
95
24
134
89
231
34
138
128
352
32
3
188
347
104
321
291
46
154
127
302
143
256
349
79
282
135
285
27
130
255
84
305
194
171
117
164
132
14
224
96
326
189
144
60
329
341
182
18
151
48
145
157
66
148
103
274
53
181
150
225
338
124
244
222
38
98
82
245
91
40
153
2
250
200
185
298
94
121
251
192
266
190
196
142
314
69
297
12
155
115
312
110
286
141
92
279
167
318
270
112
86
31
120
81
68
249
21
169
197
87
137
235
212
73
242
304
7
123
213
175
57
233
204
337
58
331
133
264
20
313
37
248
202
64
10
348
199
74
125
165
234
261
284
267
88
22
111
205
288
219
36
257
180
77
35
113
39
236
71
294
306
114
340
59
263
52
276
176
346
221
149
9
156
207
76
345
283
75
8
170
262
43
99
166
126
292
136
26
308
178
344
223
307
13
100
163
5
293
61
102
4
237
158
11
47
324
186
195
44
80
209
56
238
258
260
290
252
320
28
333
206
50
101
147
287
299
174
107
108
15
33
218
67
105
275
119
162
106
303
311
184
93
203
246
216
280
45
247
316
65
317
159
152
173
269
16
208
330
334
271
193
41
309
109
90
191
277
253
179
325
229
319
336
243
63
217
332
215
129
323
118
310
328
254
131
211
160
281
259
187
230
198
29
273
228
183
55
300
201
268
272
78
214
278
72
296
168
210
240
322
146
301
83
241
295
327
335
232
239
97
315
139
289
265
342

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 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>
0000306700000001

> <PUBCHEM_MMFF94_ENERGY>
-5.0176

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17918278671218284067
12091667 2 18409729565539594893
14123256 10 18410856555350097024
14251764 18 18410292497300401265
14251764 46 18410575088958072194
155225 1 12391502111086076666
17834076 25 18410573985151451149
20621476 8 18409728452140882020
22224240 67 17312821589060188282
232437 2 18409449189067398146
23521765 1 18341894090834051077
23581129 1 18409448089539575815
246663 6 16226048885902638290
33684 2 18410855455833200994
4325135 7 18408886234839764477
59567204 34 18059577924523216369
67123 10 18410575101842948101
8209 1 18410855464423135596

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
31.12
0.79
0.62
0.26
0.01
0
-1.06
-1.79
0
0
0.01
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.717

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
