NMPC 1027-Ethanol, 2-[2-(2-methoxyethoxy)ethoxy acetate (19218)
  -OEChem-12162302243D

 32 31  0     0  0  0  0  0  0999 V2000
   -0.4121   -1.7239   -0.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.8657    0.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940    0.2013    0.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.8481   -0.3207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341    1.0829   -0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -2.6228    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -2.1899   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -2.0956    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.4148   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -1.1026   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.9973    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    1.2007   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    3.1845    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.5003    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -2.5955    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -3.6413   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -2.8727    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852   -2.1992   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.1035    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -2.0816    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -1.0771    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.4239   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7218   -1.3860    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -1.0785   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    1.3515   -0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.0142    1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    3.7915   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    3.5915   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.2294    1.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    2.4423    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    3.3013    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    2.7309    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19218

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 0.28
11 0.28
12 0.66
13 0.28
14 0.06
2 -0.56
3 -0.43
4 -0.56
5 -0.57
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00004B1200000001

> <PUBCHEM_MMFF94_ENERGY>
23.4371

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
11615756 256 18337398230959443540
12038231 1 17906455420099373528
13618510 140 18410575080384091784
17834072 32 18410857663520367705
20304884 271 18409732884674147602
20621476 13 17831570986061478477
20621476 7 17690858760725163857
20671657 1 18265614273382938150
21665062 11 17832995948651258723
22182937 141 18339655481234314371
22749437 52 18410289250416297868
23503958 25 18190483694853516682
526903 126 18339641251975981449
6333272 397 18409448046985795211
8199 26 18410857654930433010

> <PUBCHEM_SHAPE_MULTIPOLES>
258.77
7.92
3.94
0.69
0.81
1.11
0
5.22
0.72
-1.15
-0.37
0.16
0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.343

> <PUBCHEM_SHAPE_VOLUME>
164.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
