NMPC 1238-Methoxyacetic acid, 2-tetradecyl ester (545729)
  -OEChem-12162305063D

 54 53  0     1  0  0  0  0  0999 V2000
   -2.5489   -1.3667    0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -1.9878   -1.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -2.9158   -0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079    3.2383    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    3.3830   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    2.3055   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    2.0977   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    2.1922    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161    1.5138    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    1.2899   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3031    0.2735    0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    1.1491    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -0.8899   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7682    0.2199   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    0.0199    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -2.0657   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -0.8459   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -1.8940   -0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257   -2.3483    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -3.3685    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    2.8940    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3540    4.2345    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    3.7885   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    4.1327    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    2.6800   -1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    1.3040   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    2.3265   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059    1.3661   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    3.1892    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    1.7902    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9624    2.2750    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347    1.2461    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.7026   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    0.2988   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    0.5730    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458   -0.0742    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.1357    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.7511    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404   -0.5309   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826    0.6292   -1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.7576   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    0.9968    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8788   -0.4359    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208   -2.4907    0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920   -2.8719   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734   -1.7597   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470   -0.3974   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.9559    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -1.8443   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -3.0990    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -1.4791    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -3.7971   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3764   -4.1414    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518   -2.5315    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  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 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 19  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
545729

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
13 0.28
18 0.66
19 0.34
2 -0.57
20 0.28
3 -0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 17 hydrophobe
1 2 acceptor
1 3 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>
000853C100000001

> <PUBCHEM_MMFF94_ENERGY>
9.8854

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18409725154239254778
10693767 8 17338698789227440863
11200772 71 18116737269079479596
11578080 2 16879329135990516335
11756154 5 17969508297668505362
12788726 201 18338251456768442084
13402501 40 18342178860557054046
14251740 79 18341898467928244976
14251751 93 18336262362386242040
14251757 17 17986969452950796910
14251757 5 18191884507512345220
14647877 51 17981894043074487158
16719943 64 18407477752514441154
17977361 122 18337107964147813133
20721686 56 18335708178688003459
338550 245 18261962843376202838
57583515 115 18411700980322946773
59755656 215 18408601435922318141
6138700 20 18410009966426412887
6437827 68 18338798889136612022

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
12.34
4.68
0.88
21.3
0.16
0.06
2.37
0.04
-2.73
0.01
-0.26
0.12
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.777

> <PUBCHEM_SHAPE_VOLUME>
249.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
