NMPC 1273-Monomethyl pimelate (88467)
  -OEChem-12162305423D

 26 25  0     0  0  0  0  0  0999 V2000
    4.3598   -0.6702   -0.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -0.5942   -0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    1.3839    0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2729    1.3597   -0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -0.6784    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569    0.1865    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997    0.1368    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -0.6755   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -0.7253    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    0.1615   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    0.1358   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -0.0206   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831   -1.3145    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.3507   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.8529   -0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    0.8294    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    0.7842    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.8053   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -1.2795   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -1.3421    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -1.3380    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -1.3796   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275   -0.0244   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    0.5705    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330    0.6111   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093   -0.7920   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  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
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
88467

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.66
12 0.28
2 -0.65
23 0.5
3 -0.57
4 -0.57
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 2 4 11 anion
5 5 6 7 8 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0001599300000001

> <PUBCHEM_MMFF94_ENERGY>
7.7556

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408604764300517155
114248 4 17775284967189939387
13081056 2 18409165528020879661
14123238 8 17676487250353936631
15242439 84 18260550034578460530
15501527 16 18339645543033724289
17834072 33 18343300404887134143
17834076 25 17313104154884641234
187816 3 16056882433310516867
200 152 17989205936494262443
20279233 1 18410866459713947883
20645477 70 18059017177064747078
20719005 15 18411138039032871275
20767249 13 14189575234593691102
21119208 17 18202565077143007442
212847 35 18333734632857502772
23402539 116 18273208694679414869
23402655 69 18272088279593528068
366044 4 18333168375167626266
42788 4 18410856559977432166
522135 26 18113054935512177250

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
12.92
1.02
0.59
0.3
0.23
0
0.59
-0.52
-0.19
0
0.01
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
416.978

> <PUBCHEM_SHAPE_VOLUME>
139.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
