Showing structure for #

519333
  -OEChem-10231902043D

22 22  0     0  0  0  0  0  0999 V2000
    0.1666   -2.0339    0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.2582    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -0.1314    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -0.7115    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784   -0.3288   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    1.6106    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8068    1.0234   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275   -0.3278   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    1.9931   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.3519   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    0.6396    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -1.0455    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2772    2.3768    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    1.3388   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788   -1.1216   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -0.6048   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    0.5901   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    3.0461   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646   -2.0070   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -1.9512    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -0.8872   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -2.5960    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
519333

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
13 0.15
14 0.15
18 0.15
2 -0.14
22 0.45
3 0.14
4 0.08
5 -0.14
6 -0.15
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0007ECA500000001

> <PUBCHEM_MMFF94_ENERGY>
22.8017

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18336265725329570263
11206711 2 18335693945002458005
12524768 44 18052532463335936242
12716758 59 18197782098562055582
12897270 3 18410571751916169924
13024252 1 17749402441944475824
14128692 85 18339366378058173020
161256 15 18267581505822094280
16945 1 18266733597789490865
193761 8 17906167352537202395
21040471 1 18050559638786096224
23552423 10 18116433631206474250
23559900 14 18056195762310081102
241688 4 18411133675457057073
2748010 2 18265883825804475405
29004967 10 16559029376799327208
5084963 1 18202002169917700203

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.48
1.96
0.72
1.43
0.27
-0.04
-1.01
-0.66
-0.78
0.04
0.25
-0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
410.178

> <PUBCHEM_SHAPE_VOLUME>
116.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xafb91568>