NMPC 232-2-ethoxy-1-methoxyethoxy)-ethene (547801)
  -OEChem-10132317123D

 24 23  0     1  0  0  0  0  0999 V2000
    1.7607    0.0454   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.7655    0.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.0459    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -0.4972   -0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4696    0.4931    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    0.9450    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1221    0.4150   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -2.7928   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187    1.1539   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    2.0490    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.6126   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    0.5554    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    1.4987   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6053    1.9330   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    1.0360    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284    1.0849    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3044   -0.5782    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.3069   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -3.7340    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.8995   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -2.5876    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130    1.3331   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.9815   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406    1.8643    1.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
547801

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.3
2 -0.56
22 0.15
23 0.15
24 0.15
3 -0.36
4 0.56
5 0.28
6 0.28
8 0.28
9 -0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00085BD900000002

> <PUBCHEM_MMFF94_ENERGY>
25.1459

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.266

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121499059732061279
12716758 59 18341607161539025136
12932764 1 17344913151410514220
14325111 11 18410292475878520012
19021347 4 18409731733791522523
19973954 147 18122904493443656696
20524608 308 18341613762856610974
20645477 56 18410857693970559416
20711985 344 18194388120646873019
20871998 184 18198631131660163822
21040471 1 18410008827600683435
21499 59 18336818681237219221
21524375 3 18334852775647051409
23402539 116 18341884247238585543
305870 269 18192148200754633921
366044 4 18409728430829673121
81228 2 18120085341181707899
9939556 21 18188493592129961628

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
5.55
2.46
0.65
5.28
1.9
0.01
-3.61
0.2
-2.38
-0.09
-0.01
-0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.125

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
