Showing structure for #

10917
  -OEChem-02282312523D

26 25  0     1  0  0  0  0  0999 V2000
   -0.0831   -1.5880   -0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4296    1.0108    0.2338 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1834   -0.1386   -1.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    0.2883   -0.0512 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5711    0.6320    0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -0.6098    0.7281 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6908   -0.3131    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -0.7176   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    1.5518   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -0.3442    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    0.2284   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.0771   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    1.3908    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333   -1.0357    1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.3104    1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.3996    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5343    0.3566    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -0.6189   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105   -1.7436   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -0.4723   -1.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    1.9574   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040    2.2691    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    1.2961   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645   -1.2852    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.3348    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -2.3846   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
10917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.11
11 0.91
2 -0.9
26 0.4
3 -0.9
4 -1.01
5 0.5
6 0.28
7 0.5
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00002AA500000002

> <PUBCHEM_MMFF94_ENERGY>
38.5747

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.507

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 11746935399599325011
11031198 65 18341903956817022235
11769659 78 11599462260236985964
12716758 59 16271929298574679851
12897270 3 15769777965565567248
12932764 1 17385445427117276026
14325111 11 18260831522529672449
14390081 3 18040436620018127881
15775835 57 17894915152127666604
16945 1 17896026681142489274
20281407 28 10807931561741412865
20645464 45 17968098667642128376
20653085 51 18341623594110364161
21028194 46 17386001750168164129
23552423 10 17703518687772398335
29004967 10 9871749074487852958
3248919 1 18343300374896170523
369184 2 17530962518446501723
5084963 1 17846507984699845674
8030462 33 16773529810100901106

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
4.95
1.25
1.18
1.43
0.14
0.28
1.58
-0.34
-0.47
-0.05
-0.19
-0.19
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
381.135

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Structure for #<Compound:0xb11c06b8>