NMPC 493-7-Octadecanone (536430)
  -OEChem-11112301033D

 55 54  0     0  0  0  0  0  0999 V2000
    2.9898    1.3502   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709   -0.5055    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    0.2621    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    0.4062    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7766   -0.5999    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9258   -0.3629    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    0.2159   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1926    0.4997   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.6886   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4859   -0.3174    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    0.2284   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.6588   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -0.5860   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    0.1208   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7491    0.5378   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0921    0.3292    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -0.4344    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0365   -0.2668    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6388    0.4698    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -1.1425    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -1.1747   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0223    0.9116   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176    0.9275    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748    1.0731    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5570    1.0454   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718   -1.2262    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -1.2814   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -0.9948    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363   -1.0450   -0.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    0.8595    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    0.8805   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    1.0945   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1740    1.2098    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.3586    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.2924   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5144   -0.8702    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4808   -1.0650   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.9024   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    0.8664    0.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294   -1.3465    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -1.2511   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570   -1.2648    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -1.2062   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039    0.9731    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1073    0.9924   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7326    1.0731   -1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7515    1.2985    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248   -1.0608    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915   -1.1118   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0863   -1.0147   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9049    0.3924   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1052   -0.7850    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6172    1.1397    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6836    1.0812   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5538   -0.1284    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  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 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536430

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
83
16
22
67
31
48
81
24
38
46
11
51
52
17
27
5
37
58
63
19
34
64
40
76
73
80
71
82
84
74
66
21
4
75
12
69
54
29
57
28
61
39
7
56
32
13
59
77
2
23
9
43
78
14
53
62
68
6
41
70
35
15
26
10
8
36
55
44
79
20
30
18
33
49
25
47
50
60
72
42
65
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.06
14 0.45
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 18 hydrophobe
1 19 hydrophobe
5 11 12 13 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00082F6E00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1471

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14251764 46 14996283617384387235
14251920 1 18411138030326892155
14344974 52 17632570595598393715
15061470 23 18335419054575082853
15510794 2 18334299759853363307
16120349 18 18335983155864589196
21362267 2 18189041135493432868
232437 2 18410573985220276270
23521765 1 18341895190345685351
23581129 1 18409448085244615015
33684 2 18410573985151457634
67123 10 18342457045203823967
8209 1 18410856559639796071

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
43.15
0.87
0.62
16.03
0.05
0
2.1
-0.92
-0.28
0
0
-0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.043

> <PUBCHEM_SHAPE_VOLUME>
247

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
