NMPC 463-6,9-pentadecadien-1-ol (548865)
  -OEChem-11112300533D

 44 43  0     0  0  0  0  0  0999 V2000
   -0.7428    4.7241    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    0.8773    0.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.3973   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.6967    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.2671   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539   -0.5721   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    2.8600    0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -2.1006   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.1379    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -1.5166    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    3.3694   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -2.4876    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849   -3.2119    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9531    1.5834   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -2.2706   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726   -2.8261   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6829    1.5144   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    0.9560    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729    1.2846   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.7917    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.6704    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.0241    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.9850    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   -0.3024   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1281   -0.8829    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2261   -0.6224   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    2.9909    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    3.4942   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -2.1370   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -2.8278    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    1.1738    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    1.8569   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9893   -1.5780    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294    3.3167   -1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    2.7768    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -2.4930    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5173   -4.2247   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983   -3.2468    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.9082    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.5976   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916    2.5913    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -2.2169   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -2.8352   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    5.0084   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  3  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  2  3  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
548865

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
48
17
7
6
13
39
23
21
47
18
2
59
50
55
22
44
57
15
10
16
53
37
42
38
43
25
11
41
14
27
19
34
56
58
24
29
5
45
9
36
8
51
31
52
3
49
26
46
30
32
20
54
4
12
35
40
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.29
11 0.28
12 -0.29
13 0.28
15 -0.29
16 -0.29
33 0.15
36 0.15
42 0.15
43 0.15
44 0.4
6 0.14
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 14 hydrophobe
5 2 3 6 7 10 hydrophobe
5 4 5 8 9 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0008600100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.5629

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10087517 78 18196926898065523160
10429389 16 18057351443334947678
10498660 4 18409727322907744743
10670039 82 18335713741013212174
10871710 139 18413384341779236239
12038231 1 18122343475893046772
12596602 18 17168419471583934794
13773456 30 17612004011827336380
14251764 38 18264768749378645418
14251764 75 18055081964814204449
14765038 42 18129402473782476529
14940714 1 9265309059716805656
15322535 138 18048866408534392232
20398071 114 17977379439086633325
20765182 40 18340476859902867952
20765182 5 18263926699718616868
21344244 246 17043997859976205231
21652331 79 18410856542850843259
21734292 116 18410854373907721824
23590187 71 18411135831367277906
5047190 69 18198896089358861864
8199 26 18410573976662477418

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.24
5.65
0.69
13.63
4.5
0
3.94
-0.01
-2.76
-0.18
0
-0.08
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
588.34

> <PUBCHEM_SHAPE_VOLUME>
205.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
