NMPC 1266-methyl-7-hexadecenoate (14029831)
  -OEChem-12162305293D

 51 50  0     0  0  0  0  0  0999 V2000
    2.2703   -2.0469   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -3.2011   -1.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    1.8261   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    2.3893   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    2.5788   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    1.5913   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    2.6083    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    2.0919   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.5132    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.4887    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    1.2442    1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -0.2744    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -2.7717    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    2.0540    0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3168    0.9979    0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -2.8064    0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    1.3353    3.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.7315   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.8832   -1.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717    1.8715   -2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    0.7661   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1273    2.3478    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    3.4425   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4614    2.1224   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.6122   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    0.5333   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    1.6612   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843    3.1951    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    3.1609    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    3.1356   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    1.5509   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -1.6152    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -2.4011    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.6209    1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -1.4015   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.6527    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    0.6937    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5452   -0.2634   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972   -0.3983    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043   -2.8630    2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075   -3.6409    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    2.9356    0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4711    1.0589    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -1.9641    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -3.7311    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503    1.8422    3.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    0.3339    3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    1.8898    3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -2.8564   -2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -1.3769   -2.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080   -1.2630   -1.7724 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 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  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
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  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>
14029831

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
55
52
53
1
19
65
79
48
43
28
35
68
8
22
37
72
32
67
30
86
47
2
6
61
18
73
74
40
81
3
75
39
9
45
21
46
41
80
56
15
13
42
62
58
23
7
38
12
51
17
82
31
4
77
34
88
24
54
49
14
50
87
16
20
27
29
63
36
57
44
10
71
59
33
11
76
26
83
70
66
69
85
64
60
78
84
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
14 -0.29
15 -0.29
16 0.06
18 0.66
19 0.28
2 -0.57
42 0.15
43 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 17 hydrophobe
1 2 acceptor
3 10 13 16 hydrophobe
3 9 12 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00D6140700000005

> <PUBCHEM_MMFF94_ENERGY>
5.8061

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17472702902131696891
12156800 1 8925460263410256383
13615921 28 17488198005874600776
14251711 518 16604918924576579032
14251745 187 18335155175646399582
14251764 3 17559392663715548952
17093844 170 18263939897657102388
19777482 4 16959513430363480328
20397935 3 16749001621456982218
21141583 151 17904779777236931038
35225 105 17769926097745264048
3524813 1 18337961069038162322
484985 159 15943100520661188274
6287921 2 18343590642056486623

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
5.71
4.9
2.17
1.55
2.78
0.82
-2.72
1.82
-0.97
-1.32
-2.05
-0.2
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
699.222

> <PUBCHEM_SHAPE_VOLUME>
238.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
