NMPC 205-2,6-Heptanedione (100532)
  -OEChem-10132317003D

 21 20  0     0  0  0  0  0  0999 V2000
   -2.5303    1.3095    0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.3101   -0.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    0.1007    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.7568   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664   -0.7414   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5416    0.0799    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    0.0803   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8402   -0.6837   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -0.6985    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.7513    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.7703   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -1.4037    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -1.3872   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2778   -1.3791   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -1.3860    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047   -1.3335    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.0161   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932   -1.2777   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -1.2494    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8815   -1.3899   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -0.0120   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100532

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.57
4 0.06
5 0.06
6 0.45
7 0.45
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000188B400000001

> <PUBCHEM_MMFF94_ENERGY>
5.378

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9511461125794155239
12162725 195 18410857659156873984
12932764 1 18411414016335463462
14325111 11 18410856563934769862
14390081 3 18410854365032944089
190213 19 18410852165888310723
23402539 116 18272079496738835911

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
7.1
1.13
0.6
0.01
0.26
0
-0.6
0.02
0.01
0
0
-0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
317.439

> <PUBCHEM_SHAPE_VOLUME>
110.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
