NMPC 1269-Methylhexadec-9-enoate (638303)
  -OEChem-12162305303D

 51 50  0     0  0  0  0  0  0999 V2000
   -4.2165    0.0657    1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    1.0423   -0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -2.7564    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795   -2.2729   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -1.8047   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -3.2000    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.2622   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -2.7626    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    2.0729    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    2.1243   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    3.2076   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    0.9625    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058   -1.3950    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0705   -1.3458   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -0.3709   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    3.1007    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    4.1815   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    0.0621   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1715    1.3511    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -3.7625   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755   -2.8276    1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0261   -2.2228   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.2570    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640   -1.7518   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.7960   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -3.2325    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -4.2215   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -2.3163    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1616   -3.2767   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524   -3.4926    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -2.8448   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    2.0984    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    1.1195   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726    2.1749   -1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    3.0606    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    3.2023   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.1702    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    0.9570    1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6674    1.1395   -0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -1.2539    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0736   -1.7347   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.3042   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -0.5021   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327    2.1204   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    3.1555    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    4.1281   -1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    4.0586   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    5.1773   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    1.2146    2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    2.0021    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.7998    1.5830 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 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  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 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 16  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 15  2  0  0  0  0
 13 40  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  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>
638303

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
13 -0.29
14 0.06
15 -0.29
18 0.66
19 0.28
2 -0.57
40 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 12 15 hydrophobe
3 9 11 16 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>
0009BD5F00000001

> <PUBCHEM_MMFF94_ENERGY>
3.1328

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.308

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18341620346867240081
12038231 1 18410289203213615372
14466204 15 18265886042323838600
14765038 42 18271544068672720424
14940714 1 9552696101912572940
16760501 71 18411710885277011579
17093844 170 18339632439114852120
19930381 70 17617089648136808807
20621476 13 18337385053999714540
20621476 7 18338805494078882200
21315763 76 18337654382593030639
3014063 31 18410570657058205660
338550 245 18263934254397337244
6433294 58 18339074879034163716

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
10.16
5.63
0.96
2.58
2.83
-0.25
-0.43
-1.07
-1.9
0.45
1.06
0.24
-0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.608

> <PUBCHEM_SHAPE_VOLUME>
240.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
