Showing structure for #

59911029
  -OEChem-10111911063D

27 26  0     1  0  0  0  0  0999 V2000
   -3.3741   -0.2646   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594    0.2970    0.3598 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8769   -1.1635    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    0.4682   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    1.3617   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536   -1.6066   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -1.3926    0.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -0.5016    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    2.8019   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415    0.4918    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878   -1.8426    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336    0.3840   -1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525    1.4803    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    1.1962   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    1.2581    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -1.0133   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694   -2.6541   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -1.5343   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.8641    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -2.4586    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -1.0584    1.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -0.3560    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418   -1.5434    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543    2.9937    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    3.0450   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.4885   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916   -0.8858    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59911029

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 9 hydrophobe
3 3 6 7 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
03922B7500000001

> <PUBCHEM_MMFF94_ENERGY>
12.3385

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.644

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18193276518606933405
18380122 1 17913755134010230130
20653091 64 18410302401642705137
20711985 344 17690575082244957599
21040471 1 17689159327943714720
23552449 1 17976531711579507552
23552449 11 18408323285150197547
29004967 10 18270116794957400899
528862 383 18337664334190043136
68250623 7 18050004699247550618
81228 2 17761781662857116993

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3.22
2.46
0.94
3.2
2
0.16
-1.28
-0.44
-1.51
0.26
-0.35
-0.41
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
318.27

> <PUBCHEM_SHAPE_VOLUME>
118.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb0b0a990>