572
  -OEChem-05052412373D

 21 20  0     0  0  0  0  0  0999 V2000
    2.4652    0.1742    0.0495 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.1760    0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    1.3405    1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887    0.1834   -1.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -1.6018    0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0710    1.6964   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2025   -0.4397    0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.7104   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780    0.3797   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889   -0.4966   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.6503    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4897   -0.7570   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -1.6820   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    0.4049    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.3587   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.4198   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045   -1.3284   -1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.5321    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.4662    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    0.4950    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -2.1466    0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
572

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
28
27
21
4
29
10
26
34
11
14
9
6
17
2
8
1
5
22
15
12
16
23
24
31
20
25
30
32
13
19
7
33
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 1.24
10 0.3
11 0.57
18 0.5
19 0.5
2 -0.77
20 0.06
21 0.4
3 -0.77
4 -0.7
5 -0.44
6 -0.57
7 -0.32

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000023C00000003

> <PUBCHEM_MMFF94_ENERGY>
-21.6933

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18201156555492545836
12897270 3 11167938048306300529
12932764 1 18201441410492629742
14325111 11 17704070719897600740
14390081 3 17988923366464505989
17834069 15 18261392183281381589
20281407 28 12324252654486807533
20653085 51 17489872626608166565
20715346 28 18060144283577155476
22485316 2 13551478085530995281
3248919 1 17895466016196071926

> <PUBCHEM_SHAPE_MULTIPOLES>
195.9
5.81
1.39
1.15
0.71
0.27
-0.01
1.64
0.57
-0.49
0.23
0.3
-0.27
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
350.788

> <PUBCHEM_SHAPE_VOLUME>
126.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$