NMPC 257-2-methyl glutaconic acid diethyl ester (5373388)
  -OEChem-10132317213D

 30 29  0     0  0  0  0  0  0999 V2000
    3.5852    0.2260    0.3661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.3741   -0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -0.8592   -0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.7296   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.0928    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.2252    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083   -0.4291    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -0.2534    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489    1.5957   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579   -0.5140    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -0.0201   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -0.1953   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9177    0.5686   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    0.9183   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -0.3662    2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.1784    1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -1.4329    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    2.3269    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    1.6083   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    1.9280   -0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -1.1002   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3565    0.4478   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6422   -0.7555   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -0.8725    0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.3983   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.6459    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.1235    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6304    0.5176   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    1.4990    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4202    1.6143   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5373388

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.71
11 0.28
12 0.28
17 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.2
6 -0.12
7 -0.29
8 0.66
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051FDCC00000001

> <PUBCHEM_MMFF94_ENERGY>
13.5969

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 17967813864245065788
12236239 1 17458061564582923378
12714333 28 18410292519176261664
12815109 37 18410293614171382692
14251718 22 18131349726402750343
14993402 34 18408599258732627417
15048467 5 18272371958010086305
15242433 33 18408321077305126194
15242439 84 17917991693655224522
17834072 33 12751229329136982320
17834072 8 17774999077630511189
17834076 25 18410292514480296365
187816 3 17749109993268353816
200 152 15913329082833471451
20279233 1 17988932175231641446
20344682 1 18344146990533975796
20645477 56 18407758136273682413
20645477 70 17346042151988605990
20681677 155 18261109694761182091
20871999 31 18336259154314872695
21119208 17 18408324393183084158
21150785 3 18408877461128881919
22485316 2 17989485229680613558
23402539 116 18187642539864760286
23557571 272 18342743975148151580
23559900 14 17703780466129134753
293599 30 18333730187608393369
42 15 9871751295080754128
42788 4 18333450945386877208

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
12.04
1.14
0.85
2.98
0.05
0.08
2.59
-1.73
-0.76
-0.13
0.4
-0.06
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.962

> <PUBCHEM_SHAPE_VOLUME>
163

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
