NMPC 536-9-Octadecynoic acid, methyl ester (534587)
  -OEChem-12012303373D

 55 54  0     0  0  0  0  0  0999 V2000
    4.0942    0.6091    0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.4536   -2.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229    2.9247   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    3.1887    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4166    1.7647   -1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319   -2.5939    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -2.4718   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -2.0103   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    1.9706    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    1.9213   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   -3.0467    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1198   -2.1224    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    2.2971    2.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7057    0.7732   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -3.0143    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -1.5338   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.1021    2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -0.5423   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.6454   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.0525   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    2.0284    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    3.8416   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    2.7248   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136    3.5369    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039    4.0122    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    0.8330   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983    1.6499   -2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -2.0765    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -3.6501    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -1.4138   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -2.9880   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.9582   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6760   -2.5282   -1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.1427    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.6274    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    2.8594   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4503    2.0089    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -2.4999    1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265   -4.0890    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -3.1794    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -1.6255    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    3.1357    2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    2.6088    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5850    0.9745   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.7519   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9739   -3.5054    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -3.5950   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547   -2.0314   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -1.6915   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    0.7649    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    0.2631    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    1.3651    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.4178    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    2.2844   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7680    2.4781   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  3  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534587

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
14 0.2
15 0.2
16 0.06
18 -0.2
19 -0.2
2 -0.57
20 0.66
21 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 17 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0008283B00000001

> <PUBCHEM_MMFF94_ENERGY>
2.3909

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18342462496034579958
12054548 360 18411696599725037819
13165053 103 16626064299565422996
13402501 40 18412259566926854671
13617811 41 18188197725003380837
14251740 79 18195818374931936166
14251745 187 18339072800011101043
14251757 17 18342175617508709760
14363568 33 17758697915457226145
14790565 3 18123474869833629641
14932702 115 18412554205699058132
15322687 12 18192420867117644797
15848702 105 18262238824488744818
17093844 170 18267858561583536208
17977149 70 18335980951797286536
20765182 40 18411130343068765858
21141583 151 18127686020431040747
238918 7 17769066266899063888
3052486 1 18188198913822182008
5047190 48 17186712265384020616
6433294 58 18411416181146608838
9862886 166 18412824669117703768

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
9.22
4.82
1.71
1.77
0.59
-0.93
1.01
3.57
-2.11
-0.67
1.05
-1.24
1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.134

> <PUBCHEM_SHAPE_VOLUME>
262.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
