Showing structure for #

10685
  -OEChem-09032120413D

23 24  0     0  0  0  0  0  0999 V2000
   -3.4179    0.0263   -1.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2539   -1.9858    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.2158    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    0.2306    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -0.8995   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.6266    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -1.5827    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    1.4915    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440    1.1355   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -0.8314   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285    1.5748   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    0.4299   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    1.4858    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.0427    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -2.3058    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283   -2.9423   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.3941    0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    1.7484   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    1.7349   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -1.7221   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    2.5446   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.5177   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9889   -0.5014   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10685

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
15 0.15
16 0.27
17 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.4
3 -0.18
5 -0.15
6 0.18
7 -0.3
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
5 2 3 4 5 7 rings
6 4 5 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000029BD00000001

> <PUBCHEM_MMFF94_ENERGY>
16.8332

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18124041392497630294
12138202 97 18261956361384615407
124424 183 17895192177913709360
13380535 76 18411698815943960842
14325111 11 18410578396188560649
14897335 6 18340200890583457432
14911166 2 18339653256546613526
15279308 100 18335708251565076340
15775835 57 18411983533684361709
16945 1 18339090293481540786
17844478 74 18042989724893920035
18186145 218 18341618083472242005
21040471 1 18339652251455713792
23402655 69 18342171125379444165
23552423 10 18119257396347013090
23559900 14 18198926815696705228
25 1 18335986346428794701
2748010 2 18268162022550173034
5084963 1 18130786741720436041
528886 8 18411420605078942416
63268167 104 18341054021032535889

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.67
1.79
0.82
1.44
0.3
-0.03
-1.49
-1.21
-0.32
0.07
0.43
-0.05
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.368

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xab47fc9c>