NMPC 292-2-Tridecene (32934)
  -OEChem-10132317313D

 39 38  0     0  0  0  0  0  0999 V2000
   -1.2325   -0.5285    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.3239   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678    0.2107   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -0.4068    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6828    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0079    0.4642   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.0674   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084   -0.2769    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -0.7894   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5242    0.5969   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.0580   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    0.1810    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3525    0.8984    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -1.4290   -0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -0.8671    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    1.2335    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    0.6468   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.5402   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403    1.1107    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7779   -0.6856    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8469   -1.3362   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -1.0294    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -1.5723   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    0.7615   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562    1.3840    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.9510    0.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    0.4380   -1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3155   -0.5929    1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757   -1.1836   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -1.6675   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -1.1707    0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4428    0.0471    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5643    0.9060   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5037    1.4968    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    0.2795   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473   -0.1586    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2068    0.2490    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135    1.2079   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4351    1.7928    0.8279 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  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  3  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32934

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
194
319
91
308
31
213
286
80
326
119
45
169
74
180
205
281
76
330
232
126
144
44
112
272
303
201
107
11
339
135
57
39
65
167
278
349
310
331
25
8
70
62
157
83
127
291
13
155
328
40
209
354
208
154
42
170
41
3
128
10
109
359
280
33
233
323
51
78
350
149
314
84
340
102
179
228
335
6
23
238
284
268
166
301
120
347
306
81
32
61
307
87
123
143
53
72
46
295
254
173
36
215
193
332
88
85
202
243
134
55
317
136
66
159
100
224
142
175
320
153
63
20
327
336
132
7
337
98
192
255
196
160
352
163
277
110
38
59
279
56
161
26
28
292
5
266
30
216
103
270
210
64
140
212
261
94
141
16
197
58
312
104
294
49
117
146
304
190
129
71
342
244
329
27
252
353
125
35
106
77
283
68
200
14
214
264
115
178
90
24
241
324
311
298
148
145
299
219
2
4
344
322
236
360
15
221
29
288
227
19
345
113
187
247
207
176
240
162
37
165
257
9
348
316
47
118
220
150
121
130
22
287
195
54
356
93
239
206
198
293
302
69
43
203
52
101
343
229
79
133
282
50
82
156
21
204
309
290
108
338
273
218
60
182
225
248
116
164
171
271
351
259
289
199
321
222
249
97
124
177
122
315
158
151
250
184
34
191
188
147
265
111
48
185
139
92
318
96
95
217
105
251
357
131
300
285
253
67
267
211
237
231
75
174
334
313
186
275
86
245
114
235
274
12
256
341
305
183
325
18
258
242
99
260
137
168
346
17
226
263
181
333
223
172
152
246
358
73
297
296
355
262
89
189
138
276
269
230
234

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
12 -0.29
13 0.14
35 0.15
36 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000080A600000001

> <PUBCHEM_MMFF94_ENERGY>
-4.0713

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17561363985496339871
11315181 36 17775287171547217227
11638347 137 17240195513936731250
12091667 2 18272652351414342623
12714333 28 18060138743269881554
13073987 5 17604141511096818768
13533116 47 16343427198424239278
13964095 4 11887958744072344787
14123256 10 14549019879660147738
1420 363 8214141862949560875
14251764 18 17894912940282637383
14251764 46 18410011035208592331
14729087 3 18187361005117418189
15048467 5 18202001032062538000
17834072 8 11743839170724070828
17834076 25 18410293609691662499
20281389 69 18259702285470436868
20621476 38 7997699696809677040
20735858 18 16081084883656378106
20767249 213 18272933834363731442
21130983 4 18272371983901007896
21150785 3 15123789595748805800
21267235 1 10375869693052126759
220451 1 15267340704326432095
22224240 67 18114179752454551082
23035841 295 11530484432701835545
23402539 116 15791731927502353459
23521765 1 18341895190345678855
246663 6 8718828703979218992
28498 318 10665219354539038848
33532 11 8430323432989114240
33684 2 18410855455833207498
42788 4 18408324375792263903
8209 1 18411138034616506741

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
22.46
0.86
0.67
3.17
0
0
5.47
-1.84
-0.28
-0.01
-0.18
0
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.9

> <PUBCHEM_SHAPE_VOLUME>
174.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
