Showing structure for #

332
  -OEChem-09042100593D

21 21  0     0  0  0  0  0  0999 V2000
   -2.2429   -1.0307   -0.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3871    1.7449   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.1506    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.2777   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.9106    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810    1.1151   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    1.2423    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    1.8752    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.8104    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -2.4475   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.3501   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -1.9899    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.8639    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0551    2.9611    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101   -1.7801    0.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -2.7873    0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -2.8072   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0842   -2.8860   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    2.7067   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.9381   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8319    0.5919   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
332

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
4
3
1
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.15
21 0.15
3 0.03
4 0.08
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000014C00000006

> <PUBCHEM_MMFF94_ENERGY>
38.629

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18408036325225898182
12138202 97 18264203617154407463
12716758 59 18196656194386775302
13024252 1 16153721872655672728
13380535 76 18197774397385266999
14128692 85 18337677524177040460
161256 15 18124595537852562000
16945 1 18338510816430868704
193761 8 18266457787858981721
20588541 1 18198906911583774452
20645477 70 17616802675845312543
20871998 184 18273497874869918974
20871998 22 18196092363664527426
21040471 1 18122620557107547240
21501502 16 18338523052713664620
23235685 24 18196646294170848260
23552423 10 18188209913428722612
23559900 14 18270678650854678502
241688 4 18336825385253776929
2748010 2 18339913926316977484
6333449 129 18341046324646248616

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.29
2.22
0.62
2.9
0.09
0
1.53
0.34
-1.7
0.01
0.08
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.524

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa6dad698>