NMPC 267-2-Methylene-11-hexadecynoic acid (10468018)
  -OEChem-10132317243D

 47 46  0     0  0  0  0  0  0999 V2000
   -4.2873   -1.9516    1.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6649   -1.9809   -0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.4464   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161    1.9025    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847    1.4338   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871    1.8927   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.9617   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451    2.3342    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    0.9457   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.3821    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8399    0.0925    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6606    1.0675    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882   -2.4587    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -1.3751   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -2.3874   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6031   -1.3705    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906   -0.0246   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3424    0.6133    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3602   -3.5237    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    2.1145   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471    0.4411   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    1.2476    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    2.9146    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    0.7817    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685    2.4418    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.8818   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    2.5564   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    1.6132   -2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7787   -0.0415   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    1.6476    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    3.3296    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675    1.9807   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546    0.5880   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7168    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    3.1210   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102   -2.3801    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -3.4392   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267   -1.5300   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1537   -1.4728   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.4381    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423   -2.4376   -1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5338    1.6780    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5836    0.0026    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798   -3.4553    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -4.4962    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -3.4842    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -2.9141    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 47  1  0  0  0  0
  2 16  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  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  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 18  2  0  0  0  0
 12 17  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10468018

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.2
11 -0.12
12 -0.2
14 0.2
16 0.71
17 -0.2
18 -0.3
2 -0.57
42 0.15
43 0.15
47 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
1 2 acceptor
3 1 2 16 anion
4 13 14 15 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
009FBAB200000001

> <PUBCHEM_MMFF94_ENERGY>
7.7626

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 9871479703083053460
12596602 18 17346600823816678280
13402501 40 18334298673516430450
13533116 47 18273495684663730592
13955234 65 18200867500479833248
14251757 17 18260828176581409171
14429380 30 17906169552210005974
15110567 62 18409450250478143330
15537594 2 18131066061135520908
15799311 1 18263666059079593581
20645477 70 18334853918683839432
21623969 137 18411134771079892776
23559900 14 18334569140260099741
3089732 80 18335140877673897234
33382 64 18411421713149304552
338550 245 18335421335102035918
444735 86 18262220218574685747
484989 97 18335152998916164578
6433294 58 18337388245266430030

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
15.6
3.81
1.14
6.09
2.34
0.05
5.25
0.56
-4.26
0.7
1.18
-0.1
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.963

> <PUBCHEM_SHAPE_VOLUME>
233.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
