NMPC 266-2-methylene hexanal (70612)
  -OEChem-10132317233D

 20 19  0     0  0  0  0  0  0999 V2000
    1.8117   -1.8095   -0.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    0.1685    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4620   -0.0370   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.3546   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -0.2558    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    0.5286   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -0.6675    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.7181    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    1.0447    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -0.6976    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    0.8365   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -0.9037   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    1.2328   -1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -0.4968   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255   -1.1432    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442   -0.3992   -0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.6064    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.4736    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    2.6348    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    1.8172    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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
M  END
> <PUBCHEM_COMPOUND_CID>
70612

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.06
19 0.15
20 0.15
4 0.14
6 -0.12
7 0.5
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 8 hydrophobe
4 2 3 4 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000113D400000001

> <PUBCHEM_MMFF94_ENERGY>
0.9482

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17894619340919263941
12932764 1 18343303690959251765
14325111 11 18410012165381044649
20645477 70 18410567375835521679
20653091 64 18341055125087128856
20711978 78 18339347604887783380
20871998 22 18055919797043077838
21040471 1 17977943811148859844
23552333 60 18059861674718665848
23552449 11 18335411348896825450
29004967 10 18337664218436916216
3248919 1 17603867849208977573

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
4.83
1.4
0.77
4.45
0.16
-0.04
0.48
0.79
-1.46
0.1
0.17
-0.05
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
287.677

> <PUBCHEM_SHAPE_VOLUME>
102

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
