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2526
  -OEChem-09032120293D

19 18  0     0  0  0  0  0  0999 V2000
    1.6677    0.0554   -0.0293 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2496   -0.6257   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -2.2175    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    1.9869    0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550   -0.9563   -0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.2156    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.4920   -0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9330   -0.0525    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.8677   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0333    1.4010   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725   -0.1237    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -0.8708   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -0.4949    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257    1.4940   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    2.0111    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -2.5386   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    2.9055   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060   -0.7193   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.1885    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2526

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
12
8
3
13
5
9
7
11
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.28
16 0.4
17 0.4
18 0.5
19 0.5
2 -0.55
3 -0.68
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000009DE00000001

> <PUBCHEM_MMFF94_ENERGY>
-12.9274

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.634

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18054780947519485971
12716758 59 18270394980057513723
12897270 3 18266745868558223204
12932741 1 17774996860857472784
12932764 1 17530677706190505301
19973954 147 18411703205210704868
20653091 64 18113891702278315176
207724 885 18120383051245560448
21040471 1 18195805163564865953
23235685 24 18125438609709967572
23552423 10 18187929524909848470
24536 1 18340473521979893116
29004967 10 18123189275349720619
5084963 1 18131073735751311822

> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
3.65
1.93
0.87
0.84
0.17
0.26
-0.52
-0.14
-1.35
-0.07
0.46
-0.06
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.892

> <PUBCHEM_SHAPE_VOLUME>
113.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0x38690e0>