7765
  -OEChem-04262400063D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.8614    0.3192   -0.1193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -0.5120   -0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.7146    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538   -2.0530   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097    0.1261    0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9042    0.7152    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525    1.2658   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101    0.8534   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -0.7413    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724   -1.9775   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -2.4238    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -2.8130   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.7987   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675    0.0950    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    1.5587   -0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279    0.7248    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    1.1505    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    2.2256    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    1.3100   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    1.7884    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    0.0164    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.8343   -1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7765

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
3
10
11
6
12
8
2
7
14
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00001E5500000001

> <PUBCHEM_MMFF94_ENERGY>
11.0393

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.187

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410012130419978081
14390081 3 18410572847349426401
20653085 51 18336558208513247296
21040471 1 18411697703304721186
23211744 41 17823134528120327683
23235685 24 18411696586618648304
23552449 1 18053381282054554794

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.74
1.65
0.66
1.02
0.82
-0.02
-3.1
0.37
-0.51
0.17
-0.01
0
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
267.524

> <PUBCHEM_SHAPE_VOLUME>
101.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$