NMPC 541-9-Tetradecen-1-01,acetate; (E)- (5363249)
  -OEChem-12012303413D

 48 47  0     0  0  0  0  0  0999 V2000
    6.9655   -0.3497   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3060    1.4921    0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.0558    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376   -0.6692    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -0.8024    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658    0.2187    0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.0074    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851   -0.4881   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121   -0.8671    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    0.4081    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.0906    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988    0.8345   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291   -0.0604   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311    0.0621   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1193    0.7178   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3432   -0.1757   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    0.3200   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2789   -0.5983   -0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.8921   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    0.5013    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424   -1.0577   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -1.5372    0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -1.6128    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -1.2749   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.1088   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.5710    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    0.8008   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    0.4726    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -0.8952   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -1.3582    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -1.3564   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -1.6701    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.7771    1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    1.2616   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    0.3552    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    1.2919    0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6385    1.6549   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7662   -0.9052    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522   -0.4829   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945   -0.3828   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2037    1.5460   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0953    1.1556    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4152   -0.6071   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3050   -0.9952    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2540    0.4014   -0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3187   -1.4394    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2263   -0.0545   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405   -0.9527   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363249

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
34
18
47
48
8
6
39
46
52
35
25
54
28
9
45
23
50
31
10
26
30
36
53
32
20
5
24
60
37
21
16
3
55
59
15
40
58
17
11
51
29
7
43
42
22
56
33
49
19
14
38
44
4
13
2
27
41
57

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
11 -0.29
12 0.14
14 -0.29
17 0.66
18 0.06
2 -0.57
35 0.15
40 0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 16 hydrophobe
1 2 acceptor
4 12 13 14 15 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>
0051D63100000001

> <PUBCHEM_MMFF94_ENERGY>
2.4299

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 12396301456647331905
11315181 36 17988929993942013443
11638347 137 7853580115056019936
14123256 10 15482671277829200773
14251764 18 16225761921752073291
14251764 46 18407760335481580271
14344974 52 18337951290262389721
15510794 2 18186806867825322523
155225 1 18114180839107605197
15690457 1 10735873967381880873
21095086 128 10735880568962879860
21150785 3 17346598568948233015
21267235 1 10519987067050208146
21362267 2 18338220665547504204
21362267 313 15936955333030906425
22224240 67 14201399395608203104
232437 2 18342739606707287222
23521765 1 18342175565837213507
23581129 1 18409449184756242791
246663 6 12175622884203870215
33684 2 16128656344895369231
4325135 7 15052014563314431341
5283156 175 11959731577240903170
59521270 166 14189581806795890273
59682541 35 11025803097646359764
67123 10 18411136939901058167
8209 1 18272369771866126419

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
38.57
0.93
0.69
4.88
0.1
0
6.42
6.52
-0.54
-0.02
0.08
-0.02
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.801

> <PUBCHEM_SHAPE_VOLUME>
227.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
