NMPC 1616-α-Bisabolol (10586)
  -OEChem-12162311553D

 42 42  0     1  0  0  0  0  0999 V2000
    0.4154   -1.9556   -1.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742   -0.3784    0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0092   -1.2576   -0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4189   -1.2194    0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    0.6856   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180   -0.3785   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.3440    0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2876   -2.3053    0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406    0.9394    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    1.3859   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    0.3986    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177    1.6900    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    1.1667    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2809    0.7239    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776    1.5446   -0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -0.6958    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9111    0.1371    1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.7523   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -1.9766    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    1.4590   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.2655   -1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.2977   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -1.0435   -1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -0.9308    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4021   -0.0916    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -2.7964    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -3.1154    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -1.8750    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    2.3052   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.1286    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -0.2585    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -1.3851   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.6173   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8780    1.0748    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    1.9541    1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8307    2.1957   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1869    1.6034    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1942    2.5669   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9834    1.0978   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -1.3227    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -1.1830   -0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186   -0.7049    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10586

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
17
99
114
56
32
81
121
29
74
122
107
33
123
43
110
2
103
101
116
80
118
87
14
79
108
59
52
24
120
77
82
111
124
57
41
67
119
83
90
73
40
105
38
10
85
50
71
46
113
104
11
21
39
75
117
70
15
106
3
86
66
35
44
109
49
9
93
36
69
48
62
84
19
54
42
76
60
30
51
68
88
27
25
72
22
53
112
4
47
31
28
65
98
115
13
61
92
20
78
34
6
94
26
7
63
64
37
1
89
8
45
100
5
23
91
55
16
95
12
102
18
97
58
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.29
11 0.14
12 0.14
13 -0.29
14 -0.28
15 0.14
16 0.14
29 0.15
3 0.28
32 0.4
36 0.15
5 0.14
7 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 14 15 16 hydrophobe
6 2 4 5 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000295A00000011

> <PUBCHEM_MMFF94_ENERGY>
28.1243

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18342182167255032878
11046707 91 8069759493658944836
11132069 177 18409173216402365861
122479 349 18338236067409736970
12251169 10 17967533510217902636
12507557 5 18187365450139712821
12616999 72 12175611884845535096
12633257 1 16298387993382578800
12892183 10 16732975388751788744
14123255 52 18413388760778337576
14252887 29 12685092566512709360
14787075 74 18341894151628452635
14897335 6 18411983576322713622
14943859 89 17775568658200904830
15188451 53 15575007229723045433
15775835 57 18341611533747335832
15906896 17 18196089065251489758
19784866 140 11312065343605157900
20112054 13 18334293184331662348
20374829 77 10159705672286498453
204376 136 18411700980691919571
20645477 56 18059576966074692616
212847 35 18272928306704190960
21524375 3 18413109467555089215
221357 26 11023820653144703985
22620623 9 16271067388827522535
22854114 59 18113901550379829433
22950370 63 9799690420025532625
23184049 59 18187362121228400044
23402539 116 17988919006977924140
23402655 69 18060137626567965053
23557571 272 17130708464391687398
23559900 14 18123751959384850483
2916195 48 18130782416736303200
328317 168 18060136557036783717
3323516 105 11887662970954359317
351380 180 18113054935085221249
4325135 7 18411979196263082999
474 4 18409451362557973489
474229 33 18339363075819406315
4990 188 13830123980041908397
5104073 3 18260836951906431529
58051976 378 18411138005290356989
59682541 52 17274277062730660564
6333272 397 18335706035340761675
633830 44 18340767044466664719
81539 233 18341332193443360919
83771 10 8790886280626079731
94968 8 9655569708347453516
9999458 23 18188210892887455726

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
10.32
2.05
0.99
6.7
0.59
-0.17
-6.7
2.04
-0.32
-0.05
-0.29
0.23
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
635.482

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
