NMPC 699-Butyl Octyl ester (66540)
  -OEChem-12012308333D

 54 54  0     0  0  0  0  0  0999 V2000
    1.6449   -1.9326    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    1.8583    0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -2.1633    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.2131    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -2.5030   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -1.3619   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -2.2187    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9776   -1.6141   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2644   -3.3775   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9070   -0.4148   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -3.1231    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2561   -0.6433   -1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684    3.0840    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.5651    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -0.3105   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079    3.3050    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    2.0050    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.8717   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923   -0.3295   -0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    0.9235    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069    4.4130    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    2.0347   -0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    0.8336   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    2.0155   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -3.4202    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248   -2.6915   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -1.1988    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -0.4370   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -2.0466    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353   -1.2962   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290   -2.5102   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -1.8107   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -3.5066   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -4.3087    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0567   -0.2290    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    0.4856   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -3.9668    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -3.0163    1.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7572   -1.5200   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9048    0.2251   -1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1427   -0.7983   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    4.0178    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    2.8050   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    3.5663    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    2.3778    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    2.2884    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.0505    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -1.2445   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    4.1693   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    4.5532    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    5.3623    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    2.9759   -0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.8189   -2.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484    2.9217   -1.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  2  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66540

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 0.28
14 0.63
15 0.09
17 0.28
18 0.09
19 -0.15
2 -0.43
20 0.63
22 -0.15
23 -0.15
24 -0.15
3 -0.57
4 -0.57
48 0.15
52 0.15
53 0.15
54 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
3 5 7 9 hydrophobe
3 6 8 10 hydrophobe
6 15 18 19 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
000103EC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.2969

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18265351640918340108
10675989 125 18336542840814638297
10764073 3 17699535312560153600
11513181 2 18058455296669004679
12788726 201 18413393141787170657
14251757 5 18409734006156237301
14289585 56 17531257093390328068
14363568 33 17687480361451636537
14681490 219 18342171190114741855
14931854 50 18411140242530533879
15183329 4 18343301479631128511
15210252 30 18043245953810667956
15238133 3 18189604115980330514
15250474 111 18267299825357048409
16752209 62 18342181059406424858
17093844 170 18268142248536768184
3014063 31 18412819197113064835
338550 245 18265896843997925809
57527573 199 17907554163460156712

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
12.48
5.1
1.24
15.55
2.69
0.07
-0.01
6.8
3.96
-1.12
-0.7
0.22
-2.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.913

> <PUBCHEM_SHAPE_VOLUME>
279.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
