NMPC 1322-Nona-3,5-diene-2-ol (5363536)
  -OEChem-12162306363D

 26 25  0     1  0  0  0  0  0999 V2000
   -4.1156   -0.9910   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.5568   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185    0.5431    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.1035    0.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5973   -0.4435    0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175    0.3963   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685   -0.0081   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -0.2785   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -0.1732    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091    1.4083   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -1.5359    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -0.5384   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    1.5233   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.5386    1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    0.0329    1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -0.5114    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666   -0.5559   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637    1.2052    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    0.4354   -1.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269    0.0429   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -0.2164   -1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829   -0.2288    1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0034    1.4681    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    1.4712   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    2.2774    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920   -0.9142    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363536

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
16 0.15
2 0.14
20 0.15
21 0.15
22 0.15
26 0.4
4 0.42
5 -0.29
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051D75000000005

> <PUBCHEM_MMFF94_ENERGY>
2.2277

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18059856190314479863
11062470 55 18334295357532269146
114248 4 17703791440050020370
124424 183 12107786319948263783
12932764 1 16629947859379057315
13690532 89 10663817477445849692
14123238 8 17894349994840480630
14252887 29 13407071471271351656
14325111 11 18411135805797752339
15501527 16 18413393116191765001
17834072 33 18343018938727133476
17834076 25 18040999540117612240
18342897 14 17894912923403747420
190213 19 17632295666030412338
20645477 56 18411702041928740697
20645477 70 17560527192428207702
20719005 15 18412545427075607058
20767249 213 18260265218813785709
20828058 21 18273214209533538734
21119208 17 16988563507132880716
22485316 2 18410290289734956551
23402539 116 18334570244013304236
23402655 69 18060137609372200116
42 15 8286202751543870488
42788 4 18410012143890396916

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
10.78
0.99
0.69
4.71
0.18
0.01
2.42
-0.68
-0.73
-0.03
0.08
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
364.112

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
