NMPC 233-2-Ethyl hexyl acetate (7635)
  -OEChem-10132317133D

 32 31  0     1  0  0  0  0  0999 V2000
   -2.1558   -0.0227   -0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286   -1.2057    0.9663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678    0.1083   -0.3873 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4935   -0.5257    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753    1.6534   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -0.1663   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -0.4674    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341   -0.8140    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701    2.3155    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -0.4820   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -0.4699    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4717    0.0765   -0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   -0.2056   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -0.2406    1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.6183    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006    2.0096   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1434    2.0132   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.9194   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -0.4716   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -0.1751    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.5632    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.4912    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061   -1.9030    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    2.0517    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    3.4046    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    2.0420    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -0.9695    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -0.8256   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390    0.5975   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3576   -0.2673   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4679    1.1685   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -0.2846   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  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  9  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 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>
7635

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
115
63
16
36
52
91
105
80
112
18
116
68
126
22
127
57
1
67
117
59
40
124
53
7
103
96
114
106
24
125
47
50
65
62
108
51
46
83
31
49
121
113
70
100
107
120
60
111
54
95
118
71
82
86
92
4
27
5
32
97
75
84
28
64
98
123
15
110
38
25
122
42
69
8
34
19
44
109
13
74
30
12
66
3
41
56
76
102
99
6
10
85
17
101
33
72
14
55
88
20
94
104
43
79
21
26
23
45
61
73
37
9
39
119
81
35
77
90
89
93
87
78
29
58
48
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.06
2 -0.57
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 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>
00001DD300000002

> <PUBCHEM_MMFF94_ENERGY>
8.4088

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060420230857168215
10465860 250 18408600357605951816
10922049 32 9367345950830145524
12032990 46 18409733967100578866
12119455 92 9871751273806338792
12346645 44 10665216043182622087
124424 183 18408601466108408375
12932764 1 14346340360330298111
14252887 29 18060427897769781286
14943859 89 8214138547582974548
14993402 34 18273210910898539239
15048467 5 17095521768772813359
17834072 33 15841258346406490764
18186145 218 12396304793626184486
187816 3 18113620071250563458
200 152 18333450920160457338
20671657 53 18113908164592782788
20711985 327 17775568658259154417
20871998 22 18059023786929121030
21119208 17 16443346464011428134
22485316 2 18113614590687885210
23402539 116 18131345289290213558
23557571 272 18130232541195775476
265663 24 12823291295309218750
3250762 1 17684377539121204938
366044 4 8214139659900623236
68521 5 18339361859900653916

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.33
1.54
0.89
3.44
1.29
0.06
-4.11
-1.2
-0.01
0.43
-0.35
0.08
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.962

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
