NMPC 968-Dihydrotagetone (102706)
  -OEChem-12012313143D

 29 28  0     1  0  0  0  0  0999 V2000
    0.1001    1.3474    1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -0.3693   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    0.6897   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027   -0.7929   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093   -0.6586    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2668    0.5001    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -0.3186    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -0.1744   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -2.0154    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.3436   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.4484   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -1.3667   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.6561   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298    1.6969   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -1.1092   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673   -1.5564    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.3341    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176   -1.0404    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    0.6749    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -0.5693    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6595   -0.2308   -2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.9505   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353    0.8003   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -2.7504    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761   -2.4062   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704   -1.9399    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    0.1487   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    2.1296   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3787    1.6924    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102706

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 -0.3
27 0.15
28 0.15
29 0.15
3 0.06
4 0.06
5 0.14
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 9 hydrophobe
3 2 7 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>
3

> <PUBCHEM_CONFORMER_ID>
0001913200000001

> <PUBCHEM_MMFF94_ENERGY>
10.9301

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 16660645120478255803
12897270 3 17603867767198442999
12932764 1 17917991672222702921
13296908 3 17603594014673209371
14325111 11 18333732407483882887
14993402 34 17489587900299164485
15219456 202 17967818253580362067
15310529 11 18409163303238110189
16945 1 18337113461621510468
17834069 15 11815903348751697609
18186145 218 17386008325710346771
18619055 16 18411131424825660975
19422 9 17632303358316995503
20201158 50 18334012774348806490
20279233 1 17821447971530110651
20281407 28 18412260644989902735
20281475 54 18342734118266571063
20645477 70 18336540530296358647
20671657 53 18044372734460086446
21293036 1 18272931673620791293
22485316 2 18411696608541747951
228727 97 18059871575008848480
23402539 116 16877932897439826100
23552423 10 18266459802224809458
23557571 272 17095249141660834157
25610 137 18337120041522087457
3248919 1 18187079533765456353
57812782 119 17749105569668251598
81539 233 17968096469188468158

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.41
1.51
1.03
2.14
0.31
0.12
0.25
-1.19
-1.68
0.07
0.75
-0.08
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.191

> <PUBCHEM_SHAPE_VOLUME>
139.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
