NMPC 441-5,9-undecadien-2-one (57215734)
  -OEChem-11112300453D

 30 29  0     0  0  0  0  0  0999 V2000
    3.9981   -0.3892    0.8136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226   -1.2733    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4392   -1.8498   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    0.0649   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3909   -0.7257    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -1.5135   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6374    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917    0.3593    0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    0.6176   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.6589   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7255    1.6791    0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2775    3.0091   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4449   -1.3105    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674   -2.0899   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -2.8016    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413   -1.9424   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385    0.8821   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    0.0847   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -0.7138    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900   -0.9395   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0899   -1.5764   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.5789    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.7137   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    2.4946   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    1.7458   -0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    1.6820   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555    1.5880    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    3.2734    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    3.0206   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    3.7774    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  3  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  3  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57215734

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 -0.29
12 0.14
2 0.14
21 0.15
22 0.15
23 0.15
27 0.15
3 0.14
4 0.06
5 0.14
6 -0.29
7 -0.29
8 0.45
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
4 3 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
03690AF600000001

> <PUBCHEM_MMFF94_ENERGY>
2.6051

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 10159692470084395627
11615756 256 18341339907067422280
12162725 195 18407759257007159974
13618510 140 18338233748169660133
14123255 52 18122627150378556521
14123260 362 18115322179669602100
15442244 35 18264203626203556962
17802600 8 18343013428146916633
17834072 32 18338238146158623085
20112054 60 18412263947571768695
201361 129 18187079529845360522
20621476 13 16749583245734028005
20671657 1 17905895777571164719
20767249 271 18341891874789240528
21524375 3 18342172233043136863
21652331 79 18338519749851951185
22182937 141 18199760141640293601
22485316 2 9439409016761968606
22959321 54 18337951191172219383
2306618 200 18202290216490020147
23402539 116 18270954760926996767
23557571 272 18059027197217965903
8199 26 18410858737214809796

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
7.84
2.81
0.74
6.08
1.72
0.01
2.97
0.5
-2.25
-0.06
0.14
-0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.943

> <PUBCHEM_SHAPE_VOLUME>
151.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
