NMPC 284-2-propanoic acid, oxybis(methyl-2,1-ethanediyl)ester (7979)
  -OEChem-10132317293D

 42 41  0     0  0  0  0  0  0999 V2000
    1.3902   -2.5404   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -2.5393    0.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.0793    0.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -0.0859   -0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    1.3030   -0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    1.3034    0.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   -3.6982    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -3.6985   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7052   -2.4764    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -2.4758   -0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -1.2239   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -1.2233    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229    1.1256   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1224    1.1261    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288    2.2148    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    2.2154   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.0436    1.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.0444   -1.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    3.3319   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654    3.3327    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -4.5986   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404   -3.6765    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -4.5985    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -3.6765   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6377   -2.4373    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.3629    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -2.4371   -1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -3.3622   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -1.2494   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -1.1539    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -1.2517    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -1.1568   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.2692    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047    1.7531    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    2.9681    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    1.2682   -1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.7558   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334    2.9682   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    4.1619   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314    3.4512   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317    4.1628    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    3.4521    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7979

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.71
14 0.71
15 -0.12
16 -0.12
17 0.14
18 0.14
19 -0.3
2 -0.56
20 -0.3
3 -0.43
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.57
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00001F2B00000001

> <PUBCHEM_MMFF94_ENERGY>
34.9473

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17760923343908385294
10616163 171 18338238279159645277
11211813 163 18118146855892718284
12038231 1 18194400228085437351
12539773 59 17487069005259982175
12633257 1 18339359639338790539
13122387 1 17906449931040764326
13422730 73 17177946529305900645
13773456 30 18119214403266308773
14466204 15 18337099065509047330
14940714 1 9269809360698081281
17093844 170 17979626059259235624
19930381 70 18050285865181476521
20621476 13 17472128480220557413
22113638 7 17907004080632972678
238 59 17612556000917865983
3524813 1 17410214336310472090

> <PUBCHEM_SHAPE_MULTIPOLES>
376.37
7.08
5.9
0.99
0
2.79
0
-1.92
0
0
0
0
-0.66
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.747

> <PUBCHEM_SHAPE_VOLUME>
229

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
