NMPC 078-1-Heptadec-1-ynyl-cyclohexanol (536341)
  -OEChem-10072302083D

 66 66  0     0  0  0  0  0  0999 V2000
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    9.7760   -1.1417    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1549   -0.7566   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5777   -0.9121   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2257    0.4127   -1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
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  4 28  1  0  0  0  0
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  5 29  1  0  0  0  0
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  7 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
536341

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 0.48
20 0.2
21 -0.2
49 0.4
8 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 24 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
00082F1500000001

> <PUBCHEM_MMFF94_ENERGY>
3.9622

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 99 18412826919353863900
11756154 67 18408041818473927388
14178184 131 18059571438088306223
14202775 3 18201160937610207438
14279260 333 18334857212412169595
14671636 106 18411418419521110064
15183329 4 17894624872694749011
15461852 350 18408327670902910324
15510794 2 18060140900398583894
20721686 56 18342742906223723015
21026386 114 17749387015356607202
21133665 82 18340765950188923157
21360442 43 18259705601717777163
21362267 20 18412261706433576170
21362267 313 9151178633281014580
232437 2 18412263897245483900
23378982 89 15650120151319732181
395649 100 18259988180152988250
437795 150 17677060143347059939
437795 160 18410847768949810040
44802255 64 12829493653566857753
57676310 167 18340494349774991105
57676310 184 16955366146362778667
57676310 188 18187645748332457762
57828716 57 17315372568782822955
57828716 94 16082473476168165762
59521270 166 18262515885205063261
67123 10 18341331112124562360
999808 66 18273496784312196597

> <PUBCHEM_SHAPE_MULTIPOLES>
488.04
41.05
3.43
1.04
131.12
0.21
-0.21
-31.44
-3.11
-8.31
0.79
-2.28
-0.5
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.329

> <PUBCHEM_SHAPE_VOLUME>
298.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
