NMPC 1146-Isoamyl isovalerate (12613)
  -OEChem-12162301453D

 32 31  0     0  0  0  0  0  0999 V2000
    0.1640   -0.0888    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.7052   -0.7454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447    0.5315    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    0.6605    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233    0.4861    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164   -0.2845    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.5743    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.8036   -1.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552   -0.8434    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.0612   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.8259    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -0.8726    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668    1.2900    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265    0.4845    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    1.6930    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336    0.6077    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -1.3281    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -0.0758   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -0.2726    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9919   -1.5182    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    0.8862   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    0.0017   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343    1.7464   -1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -1.6416   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2074   -0.8599    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147   -1.0792    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    0.0204   -1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.7742   -1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -0.9239   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195    1.7988   -0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453    2.1238    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    2.6116   -0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  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
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12613

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
6 0.28
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 8 9 hydrophobe
3 5 10 11 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>
0000314500000001

> <PUBCHEM_MMFF94_ENERGY>
12.0889

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11615757 297 18272376394779693169
12932764 1 17749676173453848203
14289901 80 17095242523037129289
15775835 57 18334295409430767740
170605 34 18408604764284777594
18186145 218 18413671313712530025
18915474 69 16773789320630853549
190213 19 17632576050206853073
19422 9 14333401277013069073
20606313 2 18411981364689057688
20645477 70 18199464364448990815
21499 59 18343296006977701574
22959321 105 18187079568621021263
231179 274 18186237329702752940
23402655 69 18059857225153866761
23557571 272 18040440971284118765
3060560 45 18272370858698639574
3248919 1 18271800164871730075
42 15 10015865388267016609
548570 60 17458617900424079989
58051976 378 18273213088658032759
9882013 296 16877943862369994167

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.29
1.38
1.09
3.6
0.14
0.27
1.33
1.06
-0.43
0.07
-0.06
0.07
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.897

> <PUBCHEM_SHAPE_VOLUME>
149.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
