NMPC 623-Benzene, (1-ethyldecyl) (16979)
  -OEChem-12012306323D

 48 48  0     1  0  0  0  0  0999 V2000
    2.3104   -0.7607    0.1601 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0555    0.0324   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -0.6239    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.1559   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -0.4774    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555    0.3113   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -2.0216   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    0.0937    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988   -0.2630    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367    0.5599   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928   -2.9367   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9384   -0.0190    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -0.1293    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168    1.1002   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.6541    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.8835   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1445    0.7804   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    1.6604    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445   -1.0795    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    1.0403    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    0.1549   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.6390   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -0.7160    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.2321   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    1.1799    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -1.4993   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021   -0.5573    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0665    0.3877   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    1.3368    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158   -1.7365   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -2.6108   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -1.2741   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682   -0.3760    1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5109    1.5842    0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7012    0.6269   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.4885   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -3.8725   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147   -3.1872    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9064   -0.0224    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0499   -1.0599    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -0.9065    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.2897   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    0.4810    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.6643   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2219    0.7705   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0773    1.8217    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0649    0.3524    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.2697    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  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 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  2  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16979

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
954
7
335
208
110
950
579
49
19
747
122
766
525
799
40
155
974
20
924
788
711
432
84
3
882
683
517
322
142
860
144
777
992
870
957
71
114
85
753
201
1004
985
906
500
13
177
1009
265
27
167
48
507
188
775
555
481
532
708
815
480
4
8
446
856
603
982
365
435
1059
998
979
1006
17
29
69
2
582
400
280
848
617
25
543
91
662
573
111
458
103
115
80
33
241
185
694
165
34
304
875
166
345
236
565
536
805
920
488
72
761
164
359
914
812
430
22
453
846
1022
1058
695
344
187
11
684
108
198
30
293
339
616
952
514
14
959
837
648
934
248
852
307
5
387
66
98
214
918
24
448
742
1034
23
461
722
55
358
63
289
468
141
270
1026
524
749
6
757
31
190
505
205
638
411
269
956
911
389
76
1005
397
132
511
417
429
302
227
42
522

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.15
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 17 hydrophobe
6 8 13 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000425300000001

> <PUBCHEM_MMFF94_ENERGY>
23.2835

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822294604479504209
10411042 1 17978793407747897006
11524674 6 13190343474788933057
11638347 137 16587738724949292161
125118 31 18261111838472465869
13073987 5 18342177709706564713
13167372 99 18261390014180998437
13533116 47 18131069286355467603
13668630 136 7925636613497485873
13685833 64 8862946073792771301
14123256 10 17775286071371236961
14251764 18 18333731347497398765
14251764 46 18342457045657472232
14461889 52 18260833743328945603
15183329 4 17060341812754360897
18335252 98 18411425046845805459
19427546 62 18336830887539750206
20157964 124 18409730642585057643
20281389 69 17894346675263699957
21130983 4 18412546522556174137
21150785 3 14764348249786938281
220451 1 17561079207827201839
2215653 11 11600005457577576389
23035841 295 11386369245274865169
23081809 10 17703789177119336955
28498 318 9439412320119112745
300161 21 18131348618322605383
33532 11 10159702387285772837
34797466 226 15195565719120944953
4073 2 18261679259333952603
42630746 31 18411982447289867686
4325135 7 18413389839068317133
4340502 62 17821445763695706066
465052 167 8214145170449178896
59682541 52 16701753678708631628
6025842 7 18272092669335558686
6438161 24 11887680541834704156
67123 10 18411136949440350655

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
23.42
1.89
0.89
57.41
1.16
0.06
-9.21
2.56
-4.09
-0.47
-0.96
-0.07
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.037

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
