11829417
  -OEChem-04252409503D

 20 19  0     1  0  0  0  0  0999 V2000
    0.4938   -1.3679   -0.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    1.4613    0.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.0217   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345   -0.4713    0.1190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8367    0.5530   -0.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5648    0.2078    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.3293    1.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548   -0.0752   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    1.1351   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -0.5431    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    0.8392    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.7197    2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -2.0381    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955   -1.9414    1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -0.5556    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -0.8076   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322    0.7015   -1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -0.8404   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468    2.1142    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    1.4214   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11829417

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 0.28
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00B480A900000002

> <PUBCHEM_MMFF94_ENERGY>
18.3543

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.453

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 13325435931979221483
16714656 1 17988071322114581069
20096714 4 18337107856726125472
21040471 1 17968086568745616168
23552333 60 18192692472269746929
24536 1 17626359265534713805
29004967 10 17989199395496577231
5084963 1 18262503823870460192
5943 1 9678656669355161322

> <PUBCHEM_SHAPE_MULTIPOLES>
147.03
2.25
1.43
1.11
0.16
0.26
0.02
-0.77
-0.4
-0.12
0.28
0.1
0.19
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
269.706

> <PUBCHEM_SHAPE_VOLUME>
94.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$