NMPC 279-2-pentadecanone (61303)
  -OEChem-10132317273D

 46 45  0     0  0  0  0  0  0999 V2000
    7.1750   -1.4127   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    0.4884    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -0.3068    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0022   -0.3984    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.5788    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3125    0.3960   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.2645    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -0.4926   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    0.6176    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8686    0.3007   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046   -0.2293    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1174   -0.5814   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695    0.6246   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3869    0.2565   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -0.1845   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345    0.6077   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    1.1054    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    1.1776   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.9575   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -0.9640    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402   -1.0398   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -1.0644    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899    1.2361    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.2227   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3036    1.0488   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    1.0505    0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.8921    1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.9386   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5044   -1.1498   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5647   -1.1428    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    1.2790    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    1.2575   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    0.9191   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958    0.9902    0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429   -0.8637    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -0.9078   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0949   -1.2266    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302   -1.2359   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.2863    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8423    1.2452   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2682   -0.3922   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4535    0.8953   -0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4171    0.8959    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882   -0.0739   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344    1.2350    0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4247    1.2271   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61303

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
15 0.45
16 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000EF7700000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9745

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18412830201130520433
11638347 137 13398638234340071196
12091667 2 18186521008445890921
13885169 127 18411419484551686705
14123256 10 17748826315173730721
14251764 18 18060422399794501787
14251764 46 18410575088958046214
155225 1 8574419934506309902
16120349 18 18335701689430463812
17834076 25 18410292514474995528
18006028 8 17775284967179676025
20621476 8 18259701194922926333
21150785 3 14634868647834279953
21315763 28 18413670218928743433
22224240 67 12535627171867263781
232437 2 18412263934534230214
23521765 1 18342175570448633393
246663 6 18060703892088205437
28498 318 18411418397212583583
33684 2 18410573985151451145
4325135 7 18411981364657006623
5283156 175 18343022181306154956
67123 10 18410575101842954605
8209 1 18408885139897423333

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
32.02
0.89
0.62
12.94
0.1
0
1.11
-1.86
-0.69
0
0.03
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.349

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
