NMPC 226-2-Decyn-1-ol (77763)
  -OEChem-10132317113D

 29 28  0     0  0  0  0  0  0999 V2000
    5.1197   -1.6186    0.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.3549   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    0.7550    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.2099    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    0.1940   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7675   -0.8557   -0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    1.2684    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -0.3111    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.7190    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505    0.2706   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1003   -0.2766   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1142   -1.0992    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -0.8713   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732    1.5093   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    1.2582    1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159    0.9744   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    0.7131    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -0.5822    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.3007   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6129   -1.6450    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6727   -1.3268   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    2.0474   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.7526    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3211    0.1308    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3841    0.4578   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124   -1.1140   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -0.2774   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    0.3042    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -1.6033    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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  9  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 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77763

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
50
63
54
17
16
32
66
28
41
46
8
15
64
49
65
22
38
13
61
51
21
29
18
10
14
6
33
23
4
39
27
44
11
36
25
20
58
42
12
30
35
43
48
40
52
45
24
3
2
9
55
59
7
37
60
56
31
47
57
5
53
34
26
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 -0.2
11 0.48
29 0.4
7 0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 8 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>
00012FC300000001

> <PUBCHEM_MMFF94_ENERGY>
-1.7094

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 8718825401238896162
12714333 28 12757151290174229612
13690532 89 18411419514041256424
14123238 8 9007063457029490501
14251718 22 10737286853357211041
14252887 29 16845585192679051796
14455015 7 18260554441505030779
15048467 5 8502658103798518327
15242439 84 17530964713486143193
15501527 24 12396300374378896295
17834076 25 11314024681984107613
187816 3 16298104293955557153
20605781 2 8862941675814818982
20645477 70 18408604747627180158
20767249 213 9727633904040044781
21130983 4 8502376650639542143
21354914 41 17967532385099968873
23218964 4 18410854356970491221
23272321 79 9511453429581805129
23402539 116 17561361790789482029
23402655 69 12179837316784465265
23590187 198 18272652363761330351
2916195 48 11527950045551937107
42 15 18060140950735443621
42788 4 18411982481586062037
5374978 207 16630806625605846304
57483677 66 18411697707784493143

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
14.46
1.14
0.62
4.61
0.15
-0.01
5.63
-0.18
-0.98
0.07
0
0
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.181

> <PUBCHEM_SHAPE_VOLUME>
141.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
