NMPC 1264-methyl-4-methyloctanoate (519186)
  -OEChem-12162305283D

 32 31  0     1  0  0  0  0  0999 V2000
   -3.1402    0.9197    0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -0.2862   -1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -1.7001    0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9043   -0.5357    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892   -1.2577   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    0.3728   -0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -2.6709   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428   -0.3020    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.5351    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    2.4642   -0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.0901   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    1.3708    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -2.2585    1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.9585    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    0.0656    1.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -0.7909   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -2.1494   -0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -0.2007   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    0.7774   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -2.2193   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -3.5660   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092   -2.9946    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5948    0.6234    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -0.7799    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    2.1089    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.1475    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    1.9293   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    2.8955   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    3.2860   -0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0457    0.5191   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    1.9456   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    2.0207    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519186

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 3 5 8 hydrophobe
3 4 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0007EC1200000002

> <PUBCHEM_MMFF94_ENERGY>
8.9789

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18408886273758285570
122479 349 18188494704273160312
12932764 1 17458905908262539811
13618510 140 18337109076681635788
14123255 52 18338800116853998800
14250199 8 18267867190045784791
14415576 193 18411419488187089144
15342168 16 18334860528279584629
15775835 57 18341894112319748880
170605 34 18334294266536924578
17134986 127 18411705408897991542
1741750 31 18194400224439414232
17834072 32 18119253002601478292
1798214 55 18338236071779012056
19107657 9 18336827597409996796
20645476 183 17846208943491855583
20671657 1 18410577241043084430
20711985 344 13973421092680599291
21499 59 18338231669268137422
21524375 3 18263633129992434234
2255824 54 18268709407221048831
23380061 81 18341053991168211939
23532345 1 18336548227188554089
449060 50 18335707126726626473
449060 62 18412547587259787633
474 4 18407757036382272633
7364860 26 18270119002987257314
8199 26 18410858788775860696

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.33
2.62
0.93
4.53
0.38
-0.06
-6.53
-0.48
-2.77
-0.45
0.02
0.02
-0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.879

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
