NMPC 1338-Oct-1-ene (8125)
  -OEChem-12162306503D

 24 23  0     0  0  0  0  0  0999 V2000
    0.6122    0.5209   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590   -0.3353    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -0.1881    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    0.3933   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    0.6417    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.4656   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -0.1250    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286   -0.4420   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    1.4502    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.8084   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9390   -0.5865    1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -1.2795   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.4425    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7482   -1.1382   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.3265    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355    0.6622   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    1.5603    0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    0.9470   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -0.7282    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -1.3919   -0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2542    0.0756   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417   -0.4267    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.9940   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308   -0.1604   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8125

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
22 0.15
23 0.15
24 0.15
5 0.14
7 -0.29
8 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 hydrophobe
1 8 hydrophobe
3 1 2 4 hydrophobe
3 3 5 7 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>
00001FBD00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.4004

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.346

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12324241667627927564
12932764 1 14548728452790648520
14123238 8 16773794814104865264
14325111 11 18409731737775058536
17834076 25 15429753973522730223
18342897 14 9367345937834473926
190213 19 17822013116174766960
20211469 26 18408041805620030693
20645477 70 15430303694881980626
20719005 15 18411419509893962698
21119208 17 17458062668310403591
21293036 1 17967532384714905485
22485316 2 17703788106733496575
23402539 116 18341607096861483461

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
8.63
0.79
0.7
1.2
0.03
-0.01
-1.56
-1.08
0.02
-0.02
-0.18
-0.02
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.287

> <PUBCHEM_SHAPE_VOLUME>
109.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
