Showing structure for #

637542
  -OEChem-09032120153D

20 20  0     0  0  0  0  0  0999 V2000
    4.4366    0.3797   -0.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    1.1412   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236   -1.0626    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -0.2893    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    1.0061    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186   -1.3600   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    1.2308    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944   -1.1352   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0945    0.1602   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -0.5239    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    0.4110   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721    0.0420   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    1.8672    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -2.3766   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967    2.2441    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.9731   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.5472    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    1.4413   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043    1.3318    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    0.9496   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637542

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.18
11 -0.14
12 0.71
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.65
20 0.5
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0009BA6600000001

> <PUBCHEM_MMFF94_ENERGY>
29.8559

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18060139816832396606
10608611 8 18409163333561610193
11062470 55 18410856551060404490
11401426 45 18273490183084339632
11471102 20 18412540985842026796
12032990 46 18412550898573934758
12932764 1 17203598290216365625
13380535 76 18410294735152987866
13922767 16 18342734135224842328
14144814 61 18271810094630286075
14325111 11 18410573994100101371
14415576 193 18408608079973299268
14911166 2 18342466954368550876
14993402 34 17346878948819131084
15442244 35 17981328884853215121
18186145 218 18338240371024944259
190213 19 17704073988536472419
200 152 18060132146532326919
20201158 50 18409732850166443451
20279233 1 18186526501192318875
20606313 2 18412262826738421564
20645477 70 18270960124966525143
21119208 17 17775847908421537925
23402539 116 17748818626965999820
23402655 69 18343016662468527509
4990 188 18059585689110956326
528886 8 18341326764736353122

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.65
1.32
0.61
4.22
0.07
0
-0.81
-0.34
-0.22
0
0
0
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.674

> <PUBCHEM_SHAPE_VOLUME>
130.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xa8e1d11c>