ContaminantDB: Showing structure for CHEM006230: ISOPULEGYL ACETATE

494311
  -OEChem-10091915523D

34 34  0     1  0  0  0  0  0999 V2000
    1.5042   -0.2756    0.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    1.0676   -1.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.9076    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5060    1.9214   -0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2209    0.0591   -0.2142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0894    1.5123    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -0.4873   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.9626    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -2.3178   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    3.3609    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.3156    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.6658   -1.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.5049   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.5810    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.8710    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774    1.8685   -1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -0.0259   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6202    2.2037   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.6476    1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829   -1.1391    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -0.5923   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451    1.2308   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    1.0555    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    4.0511   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    3.6634   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    3.4787    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -3.0238    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -3.3745    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -4.3204    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146   -3.6904   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -1.9502   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711   -0.4195    1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    1.0344    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.2041    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  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
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
494311

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
3 0.14
30 0.15
31 0.15
5 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00078AE700000001

> <PUBCHEM_MMFF94_ENERGY>
25.3343

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18050845516193650748
100427 49 17401490840819618623
11680986 33 17688875229015948761
12553582 1 17690004861381831294
13140716 1 18050568739969411880
13380535 76 18191864514165405321
13380536 55 18123738760849597053
13538477 17 18115026445443555948
14181834 199 17544743539543911965
14648413 74 17617945729623824593
14817 1 9651923491497884958
15042514 8 18337391650927498259
15490181 7 18269273456759288431
15490181 8 18191592943150865337
15669948 3 18337674247349206172
16945 1 18337397139890037760
193761 8 17977947882745915609
19868273 325 17977672227096443782
20510252 161 18343019986520332072
20511035 2 17621300361106426627
20645476 183 17822305629164765550
20671657 1 17619913859500564529
20871998 184 18198631114464359750
21501502 16 17835516025640143345
21524375 3 18341048506347145339
21650355 55 18049423023299652448
2334 1 18339364058881308596
23402539 116 18128803308864943799
23419403 2 7802854579562440179
23552423 10 17905051352661806885
23557571 272 18055360399207042580
23559900 14 18201442455303767428
23598294 1 18119819250909785330
257057 1 17692232454395319790
2748010 2 18266750081789375597
305870 269 18122056499258304968
3071541 12 17548418107187888544
3250762 1 17904779786348689203
43471831 8 18263642875004210131
6338986 31 17550653848335177582
7364860 26 17622159066433747505
81228 2 18197217155416787474

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.95
3.85
1
3.28
0.59
0.15
1.22
-0.54
-3.43
-0.05
-0.54
-0.15
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
545.893

> <PUBCHEM_SHAPE_VOLUME>
164.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006230: ISOPULEGYL ACETATE

Structure for CHEM006230: ISOPULEGYL ACETATE