Showing structure for FDB011215 (6-Decanolide)

62583
  -OEChem-09042105143D

30 30  0     1  0  0  0  0  0999 V2000
    0.3459   -0.6346   -0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -2.5198   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    0.6804    0.0832 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0187    1.7211   -0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.9921   -0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    1.7488    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416    0.4378    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -0.0115    0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168   -0.7163    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.3229   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -1.3692   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940   -0.6519    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.6567    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    2.7231   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    1.5315   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.9605   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    2.0045   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    2.0310    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    2.5401   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.5900    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    0.1931   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -1.0274   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -0.0064    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -0.4367    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -1.4861    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925    0.2962   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    1.3398    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -0.6246    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -1.6765    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8131   -0.3945    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62583

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 2 acceptor
7 1 3 4 6 7 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000F47700000001

> <PUBCHEM_MMFF94_ENERGY>
12.9418

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408884053023024480
10980938 120 18411699898038342597
12346645 6 18410292540255569764
12932764 1 17275091826394781033
13380535 76 18335984271870063011
13380536 305 18339366378538389836
14251717 144 18411416224307336799
14252887 29 18334303063067588907
15219456 202 18261101955414808861
15501101 241 18334858290158440204
15775835 57 18130223881856021120
16945 1 18342443825516162972
17990270 104 18265613191224674760
20201158 50 18334296457186419371
20279233 1 17749393680770251067
20645477 70 18409441467512661783
20871998 22 18267022747835719286
21501925 9 18408599254142319585
21730867 7 18408323289302707493
23530152 11 18267870656195467958
23557571 272 17385716990042853461
2748010 2 17908689645275349900
33824 294 18408321103370348651
449060 62 18336266833447197152
528862 383 18408878546985499916
581208 293 18412259558157409549
7364860 26 18343587321719316598
81539 233 18187928429814669756

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.82
1.94
0.75
9.31
0.58
0.04
0.57
1.19
-1.63
-0.3
-0.09
0.05
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
451.752

> <PUBCHEM_SHAPE_VOLUME>
142.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI