NMPC 032-(cis-para-), 3-octanyl acetate (or cis-para-3-octanyl acetate) (521238)
  -OEChem-10062318553D

 32 31  0     1  0  0  0  0  0999 V2000
    2.1952    0.0034    0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.7953   -1.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -0.0762    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221    0.6790   -0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5500    0.4887   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -0.3636    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    2.1332    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887    0.1697   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    2.8509   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -0.6887    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -1.2977   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.1033    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -0.0750    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -1.1337    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0327    0.6860   -1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5280    0.5203   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    1.5145    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -0.4167    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.3899   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568    2.1629    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    2.6877   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2311    1.1875    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.2383   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943    2.8366   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    3.8962    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327    2.3908    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2047   -0.2608   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -0.7503    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1764   -1.7046   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437   -2.0945    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -1.7009    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -3.1390    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  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 12  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>
521238

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 5 6 8 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>
0007F41600000001

> <PUBCHEM_MMFF94_ENERGY>
10.496

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18265613380541300740
12346645 6 18340768246804332228
12532896 13 17762901365738353932
14251717 144 18412825793945721023
14252887 29 18129944472969868826
15477762 27 18412263921696625679
18186145 218 17748820813879891173
20339313 130 18342740689265717169
20369508 70 18187638081535882387
20559304 39 18131917065491326233
20645477 70 18411981390701383247
20671657 53 18336264535802899377
20708731 107 18410860979330195716
20871998 22 18127693734118308478
21501925 9 18341605984517597347
2255824 54 18410857684937259815
22959321 4 18410856568947097041
23532345 1 18264773332161640457
23558518 356 17187835962320416524
3071541 37 18263368143237157740
7364860 26 18341333378748845824
81228 2 17693097362283157280
81539 233 18190179177409074092

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.83
2.56
0.79
12.92
1.09
0.06
-2.62
-0.48
-4.01
-0.06
-0.29
-0.26
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.371

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
