NMPC 225-2-Decanone (12741)
  -OEChem-10132317103D

 31 30  0     0  0  0  0  0  0999 V2000
    4.0548    1.3675   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    0.3089    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161   -0.5180    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -0.5879   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.3796    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.2394   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8400   -0.4460   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -0.6561   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728    0.4433   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.1379   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979   -0.6687    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    0.9280    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    0.9910   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -1.1873    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -1.1504   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -1.2220   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -1.2556    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    0.9995    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220    1.0613   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5039    0.8953   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    0.8928    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.0793   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904   -1.1122    0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -1.2786   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249   -1.3121    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    1.0692    0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9802   -0.1676   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0690    1.0985   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -1.2904    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -1.2946   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    0.0031    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12741

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
88
42
91
92
117
58
60
55
78
3
59
113
69
110
45
29
99
84
20
71
21
11
94
123
30
9
119
10
108
116
7
81
4
51
100
132
14
86
5
136
76
114
70
62
137
31
79
50
93
83
103
34
47
33
43
77
44
54
56
67
8
115
27
61
102
2
133
12
75
105
96
65
53
64
40
97
112
52
35
73
85
19
57
49
39
28
16
127
41
6
89
118
124
104
66
22
72
26
98
17
32
13
130
90
63
25
48
74
87
131
37
106
109
135
15
125
126
120
24
80
36
68
38
82
18
95
101
23
128
121
122
46
134
129
107
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
11 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000031C500000001

> <PUBCHEM_MMFF94_ENERGY>
-0.791

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410012143310219659
11287383 113 18336267924489949859
13081056 2 18334292067677309660
13533116 47 17241036614024236010
14123238 8 18333732420680034055
1420 363 18113907056717826683
15242439 84 18186524306321514794
17834072 33 18130785702602010023
17834076 25 17775566433940621335
187816 3 15647054858962040053
20645477 70 18200315412060541678
20719005 15 18410856559639796066
20767249 13 18272932721751008391
212847 35 18272088318628282360
22485316 2 18334293175916015459
23402539 116 18272927228941394381
23557571 272 17240763926213061143
366044 4 18408885139671122363
42788 4 18410573985652552581
522135 26 18409449181194589442
8209 1 18411418405860533870

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
14.14
0.94
0.61
6.05
0.11
0
0.68
0.11
-0.55
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.768

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
