NMPC 1072-Geraniol (637566)
  -OEChem-12162303063D

 29 28  0     0  0  0  0  0  0999 V2000
    4.2204   -1.7134   -0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    0.6359    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    0.7573   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.6658    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721    0.7110   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.3525   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    1.9407   -0.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869   -0.3304    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -0.1965    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -1.7551   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -0.3625    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211    1.4494    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534   -0.2950    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7375   -0.0230   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    1.7082   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7618    1.6728    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    2.8068    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.9571   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.0908   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -1.2125    0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -0.8207    1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543    0.8370    0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.5020   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -2.0746   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7688   -1.8643   -0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -2.4424    0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500    0.0386    0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    0.1869   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1513   -2.1849    0.6792 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  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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>
637566

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
7
67
64
26
14
31
24
62
53
19
55
27
15
72
69
4
33
52
54
70
39
34
8
21
1
13
42
61
38
45
23
20
6
51
10
30
75
18
63
37
57
73
32
25
9
65
56
43
22
74
46
28
5
68
47
58
71
41
66
50
3
35
59
36
40
76
44
48
16
17
49
11
60
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.42
16 0.15
2 0.14
20 0.15
29 0.4
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BA7E00000002

> <PUBCHEM_MMFF94_ENERGY>
10.2409

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18410292467689265216
124424 183 17418089910751742753
12932764 1 17313650620969955717
14251710 61 18334861644728416867
14252887 29 18202284667703425050
14325111 11 18337670927170811081
14350558 41 18272938210851042630
15477762 27 18335421279314978788
177051 138 18342173383972663121
17834072 8 18041269994672523957
17834074 16 18410293614045015883
18186145 218 17168135784709407673
19422 9 18340488984120517527
20279233 1 15482677896384554821
20281475 54 18270116941429095247
20300324 65 11530484437139234115
20645477 70 18334851757797889599
20671657 53 18334297539618599468
21119208 17 18186516601223895733
21293036 1 14417854739119616577
22169311 14 17346312730553859675
22485316 2 18343298192963119840
23402539 116 16515959273230654140
328317 168 9223223040381823619
42 15 17846499218581904307
548570 60 8934994867601374542
58051976 100 18186796938266615629
7364860 26 18339359798617051576

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.56
1.65
0.75
0.84
0.2
0.01
3.72
0.3
-0.9
-0.31
0.09
-0.05
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.881

> <PUBCHEM_SHAPE_VOLUME>
140.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
