NMPC 531-9-Octadecene, (E)- (5364599)
  -OEChem-12012303313D

 54 53  0     0  0  0  0  0  0999 V2000
   -4.9453   -0.2533   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778   -0.1964    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872    0.9773    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    1.0075   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3558   -0.3156    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -0.2759   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.0191   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    1.0062    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -1.5479   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -1.5101    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    2.2271    0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    2.2206   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5818   -1.5739    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6308   -1.5613   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    2.2296   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    2.2182    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3203   -2.8212   -0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416   -2.8499    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0052   -0.2287   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -1.1622   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943   -0.1933    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551   -1.1141    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    1.8874   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    0.9595    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682    1.0218   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6603    1.9288    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9057    0.5884   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943   -0.3108    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010   -0.2410   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579    0.6238    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    1.0521   -1.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    0.0951   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    0.0871   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    0.9751    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1694   -1.5800   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6200   -2.4508    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766   -1.5336    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687   -2.4084   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    3.1526   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    2.2192    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3994    3.1385    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    2.2529   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1215   -0.6849   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730   -1.5433    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -0.7026    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5836   -1.4919   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    2.2497   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    2.2116    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8212   -3.7275    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3434   -2.8210    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3721   -2.8650   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8007   -3.7246   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3506   -2.8673   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -2.9390    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  2  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364599

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
24
19
14
2
29
27
22
20
11
38
10
40
7
33
13
26
42
43
47
36
28
23
25
21
15
30
12
32
6
4
9
35
3
46
45
31
16
18
8
34
41
17
39
5
37

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
12 0.14
15 -0.29
16 -0.29
47 0.15
48 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DB7700000001

> <PUBCHEM_MMFF94_ENERGY>
-4.6308

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410573989458065764
13530399 1 11743536827430730666
13668630 136 18260824899505797357
14178184 131 18130502032639464847
14428016 167 18412258471905834367
14617042 71 9007068976437687967
14729087 3 8646476424299305644
15773216 30 18192153909458274044
1768 4 8862947208613723327
18643901 69 18040154007487059293
20165401 70 18341890852903892623
2026 5 18409165485040012923
20621476 38 18410011083260419073
20621476 66 10159690305494893704
20721686 146 8502362353120805754
21130971 5 18410584984568802466
21130990 3 18411422808134012103
21130991 4 18408037411842717403
21267235 1 18410575088974234240
21304304 249 18410013273387960735
21307412 95 17531251703596378027
22288116 15 13262979432463054161
23523787 8 15285358435667960568
23523788 1 17560531611870278708
270888 7 9295289443171341924
2835820 83 18410856559682806095
28498 318 18335697291847689117
2851757 41 18410862061499099431
306946 40 13984953965772780838
33532 11 18339642347693652293
406291 66 18410854364917029422
5283384 27 10447932750420226937
54039377 194 18410013230274568998
5718773 13 18410573989446600336
59682541 35 17917704691978653010
6327066 14 8286198353176242928
636775 8 18340492171577140774
9980921 7 10952046733307261355

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
34.75
3.38
0.69
1.93
0.69
0
47.27
0.02
-0.01
0.03
-0.02
-0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
664.435

> <PUBCHEM_SHAPE_VOLUME>
237.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
