NMPC 547-Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester (540542)
  -OEChem-12012303433D

 46 47  0     1  0  0  0  0  0999 V2000
   -3.4214   -0.7740    0.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234    1.3040    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    0.8272   -1.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275   -1.1681   -0.1029 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6313    0.3266   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -1.7590    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931   -1.4055    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    0.0429    0.3904 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0853    0.6119   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056   -1.4605    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.5036   -0.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3190    1.2886   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7717    0.9626    0.0621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4293   -1.9248   -1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    0.3196    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    2.7686   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2395    1.1694    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0099   -0.1655   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -0.0332   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -0.4274    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -2.8455    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -1.3524    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -1.2222    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917   -2.4566    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094    0.5401    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    0.1780   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.6797   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361   -1.8320    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -2.0311   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.7118   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.6368   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4379   -1.8992   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -2.9814   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -1.5011   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    3.0594   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    3.3401    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    3.0910   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    1.1283    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2783    0.6924    1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    1.3291    0.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    2.1520    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0439   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529   -0.7805   -1.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -0.2409    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9537   -1.4819    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5593    0.1729    0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  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
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
540542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
29
107
96
43
140
145
108
143
105
99
136
115
41
62
73
146
36
63
152
69
141
59
123
139
67
104
23
111
78
148
103
84
10
22
131
72
6
31
150
119
127
44
79
51
68
147
64
25
118
154
132
30
90
8
49
95
83
112
53
122
135
151
11
65
137
76
91
27
81
33
74
117
12
34
110
40
92
56
66
149
87
28
94
86
18
101
125
14
42
126
142
52
153
57
26
13
89
47
5
85
134
155
16
97
50
60
120
35
45
75
48
19
32
100
37
39
114
71
129
15
98
144
82
124
3
128
4
133
130
17
121
55
88
113
77
21
138
24
9
2
106
38
58
46
93
20
7
109
61
70
102
54
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
11 0.28
12 -0.28
13 0.42
15 -0.28
16 0.14
17 0.14
18 -0.3
19 0.66
2 -0.68
20 0.06
3 -0.57
38 0.4
4 0.14
42 0.15
43 0.15
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 8 9 10 rings
6 4 5 7 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00083F7E00000001

> <PUBCHEM_MMFF94_ENERGY>
46.4562

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17894625954873851210
10498660 4 18336825291133891228
10906281 52 18264509346270465081
1100329 8 18265614475303877848
11132069 177 18410575106533580256
11401426 45 18410289233415367597
11578080 2 16735225981927759838
11646440 116 18340779216609638705
11680986 33 18122345949799464776
12011746 2 18411421708869680708
12236239 1 17988926673926810523
12293681 4 15574721278947423709
12592029 89 17894910728548579506
12916748 109 17988927769106560928
12969540 114 18271225193019906988
13140716 1 18194688300559228329
13533116 47 18113893815487063146
13862211 1 18408317808861296655
14787075 74 17967533514296852178
14790565 3 18336835267995182524
14955137 171 18130237063569439051
15048467 5 16845576430507943913
15196674 1 18262797363431319883
1601671 61 18412825789302334197
16945 1 18187374211809127964
18186145 218 11455881434732796216
18769570 83 16226319314382239821
18785283 64 17897455118947011109
200 152 18412823582074220425
20510252 161 18343019943797330416
21029758 11 18413669127717029881
21267235 1 18335711532672150963
23402539 116 18272645779112307191
23419403 2 16042447078240359758
23557571 272 18337680715132253756
23559900 14 17903903470769913418
296302 2 16660368064701217182
34934 24 18408877460285200362
350125 39 18190173495763264954
3545911 37 18407763637895030858
4072396 5 18188196650617107578
4340502 62 16805321097785737602
5104073 3 18189613852364846169
5283173 99 17678166105973503149
537710 114 18334297569387835028
59755656 215 18335988580218458046
69090 78 18060698416405998854
7495541 125 17677624218939997401

> <PUBCHEM_SHAPE_MULTIPOLES>
393.98
10.14
2.02
1.08
2.33
0.46
0.07
0.98
-0.68
-0.26
0.05
-0.36
-0.12
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.735

> <PUBCHEM_SHAPE_VOLUME>
224.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
