NMPC 343-3-Decyn-2-ol (536504)
  -OEChem-10152314403D

 29 28  0     1  0  0  0  0  0999 V2000
   -4.0430    0.6966   -0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -0.6046    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.1465   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -1.7438   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5778    1.0096    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.2138    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    1.4859   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -1.1540    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    0.7922    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2241   -0.2814    0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572    2.1598    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.9387    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9166    0.2524    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.9935   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    0.1627   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -1.4173   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -2.5952   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    0.7004    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8835    1.8543    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901   -2.5670    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -3.0707   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    0.6767   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    2.3102    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6271    1.8399   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    0.6882    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131    2.9527    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    2.3173   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    2.2787    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -0.1501   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  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  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
536504

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 -0.2
29 0.4
6 0.2
8 -0.2
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00082FB800000001

> <PUBCHEM_MMFF94_ENERGY>
-0.9342

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18411984619925998035
122479 349 18334297599705852690
13618510 140 18410856533885992009
14123255 352 18335138730554421652
14123255 52 18409166614884631554
14123260 362 18335712675518567212
14251710 61 10087641511391203116
15501527 24 18272638061804915805
15775835 57 18334857225269957042
1741750 31 18410857689601596354
17834072 32 18337676411802174868
17834072 8 18343029878752713062
19782 4 17968367966645011525
20281475 54 9006764406551024883
20645477 56 18199478834140822954
20671657 1 18192997019347178110
20767249 271 18412260653611615904
20767249 462 18407760339428466060
20871998 22 9294995856418472654
21499 59 18411131416388765703
21524375 3 18412538791082518730
22485316 2 9079107856395382090
22959321 54 18410572851570326345
23403322 49 10087650281661771368
23500284 214 18409175423588418274
23557571 272 18128547143798374343
23590187 32 18410016550247631548
27216 239 18260837050073441841
328317 168 18409722972110791461
59345606 38 18335699455303112669
6430166 295 18411135853559058554
8050 44 18190739735229020949
8199 26 18410577292619368352

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.41
2.34
0.75
5.07
0.17
0.04
-6.58
0.97
-0.45
-0.07
-0.12
-0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.087

> <PUBCHEM_SHAPE_VOLUME>
139.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
