NMPC 1120-Hexadecenoic acid methyl ester (76066)
  -OEChem-12162301373D

 51 50  0     0  0  0  0  0  0999 V2000
    1.3212    2.3973   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302    3.6461    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.2460   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -3.6064    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655   -2.5840    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -2.4495    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -2.1997   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2202   -1.3527   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -1.4696    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -0.2256    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -1.0786   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    0.9039   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946   -0.4088    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    1.6196   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769   -0.1252   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    2.2834   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225    2.0615   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    2.8095    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    3.0248    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -4.1667   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9737   -2.5955   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121   -4.0784   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -4.3684    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -3.2595    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -1.6751    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076   -2.8604    1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -2.0186    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -1.5567   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -3.1043   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642   -0.9482   -0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -1.7771   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -0.5621    0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -2.1068    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542   -0.6395    1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.1920    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -0.4061   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3834   -1.9807   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2157    0.5010   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9321    1.6450    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244   -1.0572    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    0.5280    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0148    0.9200   -1.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104    2.4032   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    0.5424   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    0.3557    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185   -1.0505   -0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112    3.0217    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    1.3366   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.6623   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    2.7529    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    4.1113    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  2  3  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76066

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
14 0.14
16 -0.29
17 -0.14
18 0.71
19 0.28
2 -0.57
47 0.15
48 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 15 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001292200000001

> <PUBCHEM_MMFF94_ENERGY>
8.3946

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10429389 16 17698467446331146406
10675989 125 16892000813652671653
12038231 1 15600044852531939759
13122387 1 17906453225528645699
13402501 40 18410855438811691303
13615921 28 17132117969679091073
14251757 5 18408045121730552018
14647877 51 18268991063245405336
14765038 42 18199767855021697209
18336668 15 18113902697304786212
20765182 40 18410003305096005178
21141583 151 18196094339291526295
21344244 246 17691955382652541151
338550 245 18189055468420992220
59567204 34 18409451419099514660
6433294 58 18266462186100639284
9543594 6 18266740375717356296

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
9.93
5.48
0.89
12.04
0.63
0.01
-0.64
-0.26
-1.9
0.46
-0.28
0.1
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.484

> <PUBCHEM_SHAPE_VOLUME>
240.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
