NMPC 475-6-Methylheptyl vinyl ether (296393)
  -OEChem-11112300573D

 31 30  0     0  0  0  0  0  0999 V2000
    3.3895    0.0400    0.4803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.1195   -0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -0.0252    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.0269   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732    0.1396   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -0.0192    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    1.0964    0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3587   -1.3535    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    0.1858   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1937   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -0.4038    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -0.6462   -1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    1.0868   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.7233    0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -1.0092    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738    0.2229   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    1.1292   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006   -0.6043   -1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.0139    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.6977    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    2.0854    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    0.8788    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    1.1528    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -1.5801    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754   -1.4109    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2572   -2.1345   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.1914   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -0.5558   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    0.8738   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   -0.2235   -0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   -1.0800    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
296393

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 -0.07
11 -0.3
29 0.15
30 0.15
31 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 7 8 hydrophobe
5 2 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000485C900000001

> <PUBCHEM_MMFF94_ENERGY>
13.1681

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17022900151335038869
11062470 55 13039188117126277556
11401426 45 13614518562970789180
114248 4 12179847199541078180
12091667 2 16805039610214092940
14123238 8 16225765216334808958
1420 363 15574719079813060224
14251718 22 11386374746357669064
15242439 84 13623526879027810079
15501527 16 16128657448665008793
17834072 33 17458630046849796070
17834076 25 12463572880621925151
19433438 28 17988921193116148057
20645477 70 11963654596581037440
20719005 15 16805321093949510716
20828058 44 18408604777206596015
22485316 2 17458337529127162131
23402539 116 17458338641586963151
42 15 18409167701548293806
42788 4 17346877853945309772
49783359 22 18260827115745890915
57483677 66 17749102279966208090

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
12.92
0.92
0.87
10.47
0.12
0.03
1.21
-2.36
-1.11
-0.16
-0.44
-0.08
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.614

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
