NMPC 244-2-Hexanone, 3-methyl-4-methylene- (536968)
  -OEChem-10132317163D

 23 22  0     1  0  0  0  0  0999 V2000
    1.6307   -0.0153   -1.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -0.1839    0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8967   -0.3386   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    0.8970   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -1.4364    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902    0.3212   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    1.0057    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436   -1.4830   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.2332    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.5801    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    1.7955   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    0.8872   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -1.8859    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -1.1890    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.1920    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4485    1.9096    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325    1.0607    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    0.1448    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -2.3860   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -1.5410   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    0.6994    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    2.1116    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288    1.5654   -0.2850 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  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
  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>
536968

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
52
27
32
55
34
29
11
51
3
30
56
40
53
24
57
41
46
7
54
38
42
25
26
17
2
23
13
37
50
47
15
28
10
22
19
5
43
35
9
44
48
39
20
45
12
36
33
49
4
14
16
6
8
21
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
19 0.15
2 0.2
20 0.15
3 -0.28
4 0.14
6 0.45
8 -0.3
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0008318800000001

> <PUBCHEM_MMFF94_ENERGY>
8.3485

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10013649979431733594
12716758 59 18131067164572622786
15775835 57 18408321073078776153
19837323 101 18059580225690944325
20653085 51 18199483201943195344
21040471 1 18408324367270849085
21922407 69 18118372194591184643
24536 1 17560785650305471517
29004967 10 16127820810589841902
5084963 1 17969800604288933157

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.44
1.51
1.21
0.6
0.3
0
-1.78
0.28
0.14
0.2
-0.23
0.33
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.239

> <PUBCHEM_SHAPE_VOLUME>
113.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
