ContaminantDB: Showing structure for CHEM008003: Monalide

23715
  -OEChem-10091909203D

34 34  0     0  0  0  0  0  0999 V2000
   -5.5874   -0.3738    0.3881 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    1.3160    1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.1921   -0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    0.7554   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981   -0.7016   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    1.4987   -1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455    1.5023    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -1.5469    0.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    0.7938    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -2.9800    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788    0.0559   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -0.5817   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    0.5640    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -0.7153   -1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929    0.4304    1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -0.2093    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174   -0.6821   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -1.2115   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    1.6101   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    2.4997   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    0.9662   -2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2775    2.5637    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    1.4460    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090    1.1025    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -1.1242    1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -1.5612    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -3.0130    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -3.5668    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -3.4591   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -0.2094   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.9793   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.0715    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9472   -1.2159   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    0.8294    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  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  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23715

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
11 0.12
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.57
3 -0.55
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 0.06
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
1 3 donor
3 4 6 7 hydrophobe
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00005CA300000002

> <PUBCHEM_MMFF94_ENERGY>
41.8863

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 15913329100609309597
11578080 2 18198038332159341304
12616999 72 17821739363897453502
12633257 1 15410025410627006018
12932764 1 18272652363302576357
13296908 3 17022618684737272629
13533116 47 18410857651084125259
13760787 19 18270966863611469719
13955234 65 18260553363415563424
14144814 61 17704077312814876749
14252887 29 17822008726628714508
14415576 193 11025789886284629202
15375462 189 18273211993567745474
1813 80 18194130612178556926
18186145 218 18261112967283460422
19422 9 18411143506615864577
19786989 88 17604718905421038652
20279233 1 16877942762758217384
20281475 54 18412258458730437815
20559304 39 17917714578328749486
20645477 70 18040715853022098458
20671657 53 17823132320528561490
212916 134 15913324655102276767
2255824 54 18341895255255816348
23402539 116 15068892127668813355
23557571 272 16370721534715863493
23559900 14 18040721380507527059
312423 11 18336559217551077857
4072396 5 17489587810558434263
474 4 18124872627821281128
4990 188 16877941637766858107
5104073 3 18059860562886671627
522135 26 18407761443097800549
5281201 14 17603866680624335157
5374978 207 17346598582107428723
573450 72 17775564217769268627
633830 44 17312816074754553743

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
9.46
1.91
1.31
7.99
1.32
-0.21
2.55
0.81
-3.54
0.22
0
-0.3
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.213

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008003: Monalide

Structure for CHEM008003: Monalide