NMPC 1241-Methyl 14-methylhexadecanoate (520159)
  -OEChem-12162305063D

 56 55  0     1  0  0  0  0  0999 V2000
   -9.3756    0.6589    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3583   -1.3656   -0.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    0.2914    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -0.5421   -0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -0.5212   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    0.1645    0.1391 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1641    0.2664    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -0.4639   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    0.3966    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -0.3639   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    0.4871    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104   -0.8078    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -0.2791   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    1.4002   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086    0.5886    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862   -0.2266   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429   -0.1855    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0333    0.6297    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3049   -0.1706   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6611    0.0429    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9439   -0.8670   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -1.4559    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    0.6293    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983    1.1837   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4580   -1.4146    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.8730   -1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    0.5155    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    0.5798    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    1.1882   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.8047   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.3628    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.2658   -0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6238    0.7850    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.7414   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -1.2403    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235    0.8721    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    1.3584   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3317   -1.6762    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788   -1.1860   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -1.1232    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663   -0.7056   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    2.1129   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133    1.9433   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5276    1.1211   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    1.4239   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    1.0199    1.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -1.0759    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954   -0.6478   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1654    0.5726   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6196   -0.9569    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7865    0.2730    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0459    1.4498   -0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0262    1.0487    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7856   -0.3644   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7826   -0.7420    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4233    0.8089    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  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 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  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 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  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 17  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 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520159

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
107
65
76
44
130
5
71
103
119
89
128
97
124
47
104
3
62
121
45
34
58
35
84
81
4
9
73
125
57
86
8
43
83
50
11
63
40
12
64
94
37
100
38
60
117
114
115
46
68
36
28
91
17
90
110
31
108
72
61
33
19
88
122
77
82
59
14
2
41
87
74
80
69
116
6
66
129
56
53
18
123
29
10
111
98
24
105
20
126
51
39
112
32
22
25
102
106
49
75
15
127
13
7
93
99
85
79
96
26
27
109
30
118
101
78
120
113
70
52
67
21
55
95
92
54
48
42
23
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
18 0.06
19 0.66
2 -0.57
20 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0007EFDF00000001

> <PUBCHEM_MMFF94_ENERGY>
9.0081

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 17603304851652102899
14251920 1 18410855451538233707
15061470 23 18410572877082180409
15510794 2 18410016532777956323
16120349 18 18114183068950103524
21362267 2 17895183463368220404
21362267 20 18342736347134357695
21362267 313 18115300047592349752
22224240 67 17095242527669856330
232437 2 18335138687493881354
23521765 1 18341894090834057577
23581129 1 18409448085244608522
246663 6 16272210790425239729
33684 2 18410855455833194498
59521270 166 17821723911248785191
67123 10 18410575088958046220
8209 1 18410856559645070825

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
45.73
0.95
0.66
8.7
0.05
0.01
-0.85
-0.08
-0.44
0.09
-0.36
0.04
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.331

> <PUBCHEM_SHAPE_VOLUME>
255.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
