Showing structure for #

82200
  -OEChem-10181917103D

20 20  0     0  0  0  0  0  0999 V2000
    2.6273   -1.0894   -0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    2.3136   -0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    0.3242    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    0.0117    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.2363   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    1.0209   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.3067    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    0.7118   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529   -1.6159    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -0.6066   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -0.3754    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467    1.3207    1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.4927    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    0.9138   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -2.1041    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    1.4879   -0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -2.6424    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168   -0.8474   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986   -1.6794   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    2.8697   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82200

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
11
7
5
10
3
8
6
9
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.45
3 0.14
4 -0.14
5 0.28
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 donor
6 4 6 7 8 9 10 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>
0001411800000004

> <PUBCHEM_MMFF94_ENERGY>
21.2147

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16674705412828056376
12524768 44 18268702977675384792
12716758 59 18338513032612686570
12897270 3 18410858771922565014
13024252 1 17458073659137001787
161256 15 17684936091159912123
16714656 1 18408602556671431323
16945 1 18261944237050446587
20201158 50 18201719544264508454
20653085 51 16805612434144412230
21040471 1 18192132816239776097
22802520 49 18342464690319639318
23552423 10 18260547822812890226
2748010 2 17829597715208773631
29004967 10 17131829902006688514
5084963 1 18270960141998174760

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.44
1.77
0.81
1.36
0.47
0.03
-0.76
-0.79
-0.4
-0.04
0.24
-0.09
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.831

> <PUBCHEM_SHAPE_VOLUME>
112

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xac6b20cc>