NMPC 494-7-Octen-2-one (19315)
  -OEChem-11112301043D

 23 22  0     0  0  0  0  0  0999 V2000
    2.8995   -1.2838    0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823   -0.3200   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    0.4275   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    0.6523   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.5096   -0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -0.0587    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719    0.2233   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128    0.8263    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5588    0.0428    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.9566   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.9869    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.0831   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439    1.0795    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3484    1.2890    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.2914   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2333   -1.1917    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917   -1.1338   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7230    0.9295   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0748    1.4268   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.4752    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    0.2104    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    0.5986    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.6556    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 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>
19315

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
18 0.15
22 0.15
23 0.15
4 0.06
5 0.14
6 0.45
7 -0.29
8 0.06
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
5 2 3 4 5 7 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>
3

> <PUBCHEM_CONFORMER_ID>
00004B7300000001

> <PUBCHEM_MMFF94_ENERGY>
2.9622

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17846780719328470597
12932764 1 17703774921326368076
14123238 8 17895194432586955693
14252887 29 18041001726113554346
14325111 11 18410290306904048967
17834076 25 18060139855518737664
18342897 14 18060421321990039921
190213 19 17676206866509850853
20645477 70 18339919316490690094
20719005 15 18410292523064917135
21119208 17 10159700192050543185
21293036 1 8214140750858966855
22485316 2 18187079559799069107
23402539 116 12035719942612525267
449060 50 18334295404835139684

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.85
0.93
0.67
3.01
0.12
0.01
-0.71
1.19
-0.64
0.01
0.25
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.01

> <PUBCHEM_SHAPE_VOLUME>
115.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
