NMPC 573-alpha.-Tridecene (17095)
  -OEChem-12012304063D

 39 38  0     0  0  0  0  0  0999 V2000
   -1.2427   -0.4100    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.4751    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5227    0.3998   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.3426    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648   -0.4910    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.4894    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    0.3273   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763   -0.2806    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -0.5217   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    0.5926    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5914    0.2841   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731   -0.2260    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -0.2963   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -0.8866    1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -1.2129   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    1.2674    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.9650   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    0.8936   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869    1.1892    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -0.8221    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.1492   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -1.0036    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.2654   -0.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373    1.2933    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532    0.9801   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007    1.0923    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0011    0.8597   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.7446    1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -1.1013   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617   -1.2950   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778   -1.0418    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    1.1149   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.3623    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7007    1.0448    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5832    0.7871   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4667   -0.3716   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -0.7789    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692   -0.9007   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432    0.2419   -1.7568 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 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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>
17095

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
270
172
12
111
519
69
115
498
189
38
264
114
119
107
104
207
97
450
68
61
372
420
59
508
292
230
200
466
161
76
542
289
201
75
3
482
213
21
337
464
174
16
89
196
170
18
384
385
9
329
458
433
327
365
195
526
215
154
178
27
135
533
11
455
326
22
34
149
205
378
350
13
37
581
524
4
99
556
138
96
444
169
291
488
541
71
8
206
101
387
197
575
237
43
243
374
254
288
130
427
311
343
220
192
522
334
185
295
403
226
568
129
492
261
180
339

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 0.14
12 -0.29
13 -0.3
37 0.15
38 0.15
39 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000042C700000001

> <PUBCHEM_MMFF94_ENERGY>
-2.669

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 17603303757036835571
11315181 36 18202286931224777121
12091667 2 18113336415063280675
13533116 47 15936676100285620312
13964095 4 18409446977781414669
14123256 10 18040715866196747860
1420 363 17847064385028581090
14251764 18 18186517683534620497
14251764 46 17704071793866232398
14729087 3 8214152845867167775
15716309 27 14476958991013220588
17834072 8 18409730668328175794
17834076 25 18410573989451699699
18006028 8 17131833166160962057
20281389 69 15863784002570408636
20621476 8 18411981338924255861
20735858 18 11527948950219193252
20767249 213 14273455881338690362
21130983 4 14129061413336237142
220451 1 16805316712682183083
22224240 67 8070025558272307704
23035841 295 16056879139270710295
23402539 116 18060413633945663653
23521765 1 18341894095129018377
28498 318 17632580422457134812
33532 11 16773801368483715014
33684 2 18040714762347987298
3545911 37 18334856121305255763
42788 4 18411418418740219504
57583515 80 18343022199076770603
59755656 520 18114455743154066211
8209 1 18410855460128174797

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
22.77
0.78
0.7
2.63
0.01
0.04
-0.93
3.85
0.04
-0.01
-0.37
-0.02
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.785

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
