Cannabis Compound Database: Showing structure for CDB000241 (cellulose)

5288769
  -OEChem-12282219443D

45 46  0     1  0  0  0  0  0999 V2000
   -0.2484    0.9138    0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -0.6694    0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    0.4382   -0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -1.8321    1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    1.0930    2.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.9692    0.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -0.3416   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170   -2.3239   -0.5239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    0.2518    1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665    2.9166   -1.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -3.0695   -1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.1691    0.1091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8745   -0.8213    1.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9819    0.7143    0.0167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4017    1.1415   -0.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0700    1.5352    0.7079 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4080    1.3223    0.0003 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7292   -0.1697   -0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1413   -1.4878    0.5883 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5386   -0.9273   -0.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1474   -0.4441    0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9077    2.0566   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -2.4350   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574   -0.3992   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.3032    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    1.0587   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    1.7781    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    2.5978    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.7831   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.5749    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.6205   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.1280    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730   -0.9450   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    1.4847   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    2.6754   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8941   -2.8124    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470   -2.7152   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -1.3861    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040    0.1216    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845    1.7925    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.0129   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348   -2.7679   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5743    0.5648    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7103    2.3593   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -2.8075   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5288769

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
35
32
39
18
34
13
24
43
41
14
12
29
19
37
26
10
31
38
23
27
22
7
15
25
17
40
9
21
42
3
33
16
30
2
8
36
6
20
5
4
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 2 14 16 17 18 20 rings
6 3 12 13 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0050B34100000001

> <PUBCHEM_MMFF94_ENERGY>
65.1295

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.718

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411982481053234334
10498660 4 17822282458169858941
10646746 165 18040992904330096452
11595378 159 17095515184509223021
12236239 1 16056884627969928080
12403259 415 18411135840479562420
12596599 1 17058957578516840566
13224815 77 18341327885332349178
13533116 47 17918276442119896075
14251745 187 18334577936268394506
14251757 17 18193838145725894385
15219456 202 18411981377262450392
15375358 24 18409450327360105010
15635459 17 18341620282627593734
15961568 22 17677898023058710924
17349148 13 14418129621469546032
18186145 218 18411697668950290241
19049666 15 18266177240520990253
19141452 34 18341056315347061443
19433438 38 18335986380883381326
200 152 17632581564865772419
20510252 161 18261107461600110785
20600515 1 17241886695120613709
20645477 56 18261958449213572501
20645477 70 17846500314162672460
20693207 138 18339938012651660758
21285901 2 18334852831998604439
23402539 116 17896024598183616333
23526113 38 18194959634880808646
23557571 272 18113342981108661516
23559900 14 18410008828038721708
238 59 18200576013326888726
3323516 105 18412267211620605338
474 4 15983395590637517440
495365 180 18058994134411664352
5104073 3 18342461486216158058
58051976 378 18260258676808259188
6913067 236 18196350731706467204
7399639 24 18339633563647223177
81228 2 18041289806998327657
9709674 26 18408609157909973950

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
8.7
2.78
1.41
0.96
0.61
-0.08
-0.7
0.29
0.1
1.11
-0.27
-0.34
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
838.319

> <PUBCHEM_SHAPE_VOLUME>
230.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB000241 (cellulose)

Structure for CDB000241 (cellulose)