NMPC 501-8-Hexadecenal, 14-methyl-, (Z)- (5364688)
  -OEChem-12012303153D

 50 49  0     1  0  0  0  0  0999 V2000
   -6.4765    2.9665    0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.7045   -0.4492 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2404    0.4380    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -0.1747   -0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.4455   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593    2.3049    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    1.4247   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -2.0762   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971   -0.7281    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -1.9476    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.4320   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    2.6283    1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -2.2288    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -3.3566   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8303    0.8171    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084   -3.4244    0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.1554   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7318    2.3746   -0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.4565   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.6762    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -0.3122    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157    0.5584   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4372   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -1.2074    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3748   -2.1768    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122    1.6180    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348    3.2292    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    0.5977   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.1759   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9976    2.3080   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -1.3455   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -2.3021   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.8872    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2390    0.1484    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -1.7941   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -2.8272    0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385   -1.2928   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.2845   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    1.7214    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    3.1958    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    3.2336    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.3409    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -2.4300    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4375   -4.2726   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    0.6606    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1410    1.6692    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -4.3961    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    1.3594   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6895    0.3248   -0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    2.7075   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5364688

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
7
48
20
51
5
36
32
46
27
6
41
19
30
23
10
47
16
12
24
29
8
17
50
34
42
52
15
43
35
38
11
3
37
33
26
45
28
13
18
14
53
40
39
9
21
49
31
2
4
25
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
13 0.14
14 -0.29
16 -0.29
17 0.06
18 0.45
44 0.15
47 0.15
50 0.06
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0051DBD000000001

> <PUBCHEM_MMFF94_ENERGY>
7.5434

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10981352 41 10737291267977287305
11954058 11 9583222960200380339
13103583 49 16009027358306596554
13383661 66 11386909053444147672
13911852 28 9439398021888251555
13955234 65 17607809392611489979
14123256 34 9367351456725011413
14223995 32 18340481270613117936
14251764 30 9079121071983313265
14251764 75 18261117374072984221
14429114 114 18266175033641822069
1768 210 18338498825362045037
17834072 32 18335423508081434094
193927 3 8502111629688090010
20398071 356 9367339354219405837
20843269 155 10807673138075940932
21095086 4 8286211586165894688
21401589 2 18186811300516045051
21585481 104 15912505531708512889
270888 7 18408885148218345687
2748736 6 18409158931014507525
2838139 119 18342733057156590838
3246875 12 18334861641161430451
393628 194 18335983172443604917
5104073 3 17894351055967078467
56633871 153 11241974797724057273
59682541 52 17059783217338797302
7062679 13 10519992542969746390
7970288 3 9511464411592096173
8217 86 9439134173647156402
9981440 41 18262240031222217914

> <PUBCHEM_SHAPE_MULTIPOLES>
364.56
18.71
4.56
1.28
11.88
1.54
0.05
-27.44
-0.99
0.96
1
-1.82
-0.6
1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.249

> <PUBCHEM_SHAPE_VOLUME>
230.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
