ContaminantDB: Showing structure for CHEM005266: ALPHA-DAMASCONE

5366077
  -OEChem-10091915253D

34 34  0     1  0  0  0  0  0999 V2000
   -0.8678    0.0881    1.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2029   -1.1537   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555    0.0814   -0.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0147   -0.9721    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    0.3330    1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    1.4069   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111   -2.4771   -0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -1.2805   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228    1.4974    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    0.0510    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607    2.6184   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -0.0190   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4239   -0.0508    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788   -0.1231   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.0474   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.8134    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.9990    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.1849    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485    0.5813    2.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -2.6088   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -3.3375   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310   -2.5171    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -2.1086   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -1.4795   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.3755   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    2.4619    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.4690   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    3.5211   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    2.8058   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -0.0449   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007   -0.0254    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.1461   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727    0.7466    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971   -1.0256    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  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 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  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
M  END
> <PUBCHEM_COMPOUND_CID>
5366077

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
19
7
6
14
16
4
11
13
3
8
18
12
15
5
9
2
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.49
11 0.14
12 -0.14
13 -0.29
14 0.14
26 0.15
3 0.2
30 0.15
31 0.15
5 0.14
6 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0051E13D00000001

> <PUBCHEM_MMFF94_ENERGY>
24.0439

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18409161125600033201
12346645 6 18411697716189720533
12423570 1 9386039684743857062
12725867 57 18335707096187082380
13134695 92 17895456086184204501
13380536 305 18337684095171158846
14251717 144 18412822499774233919
14344429 50 17603866727747837517
14817 1 16549994943283634296
14993402 34 18410860996773659580
161256 15 18269558243361506308
16945 1 17846486046017447180
18186145 218 18410018711032614107
20511035 2 17607815211379071444
20606313 2 18334289885976250469
20645477 70 18202281377932634535
20871998 22 18267303136227837166
21524375 3 17469901329087494997
21730867 7 17917711296915784539
23419403 2 17338392780600047258
2748010 2 18265319617378111908
3060560 45 18412547621466487103
3250762 1 17762324826323336860
581208 293 18343860026578595519
7364860 26 17846785091520840550
81228 2 17827646850542011309

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.36
2.16
1.21
8.22
0.33
-0.01
-0.3
-0.42
-1.35
0.7
-0.59
-0.07
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.174

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005266: ALPHA-DAMASCONE

Structure for CHEM005266: ALPHA-DAMASCONE