NMPC 1435-propyl butyrate (7770)
  -OEChem-12162310463D

 23 22  0     0  0  0  0  0  0999 V2000
    0.6387    0.4341    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.5650    0.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006    0.5576    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -0.2399   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    0.7237    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796   -0.2791    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -0.3419    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165    0.6739    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    0.0366   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    1.1804    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    1.2037   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0403   -0.8655   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -0.9197    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.3835   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    1.3737    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324   -0.9131   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.9102    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    0.0821   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.2854    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248    1.3436   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -0.5873   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1797    0.7803   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -0.5988    0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7770

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001E5A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.3501

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15195567909443326728
12932764 1 16588288545298276796
14325111 11 18410573981072807139
20645477 70 17987801795716328503
20719005 15 18410573998036353026
21119208 17 15913326888089495189
21293036 1 18131069337630863257
22485316 2 9151174233741624593
23235685 24 18412538812446117631
23402539 116 18130780157435507012
366044 4 18411418414461316755

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.98
1
0.6
1.38
0.24
0
-1.82
0.03
-0.18
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.778

> <PUBCHEM_SHAPE_VOLUME>
112.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
