11400799
  -OEChem-04232413513D

 21 20  0     1  0  0  0  0  0999 V2000
   -0.7838   -0.3756    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.4704    0.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    1.0243   -0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.8514   -0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530   -0.2647   -0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8536   -0.2471   -0.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3697    1.0265   -0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -1.4634   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    0.9192    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.2168   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    1.1384   -1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    1.9157   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -1.5056   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -1.4306   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -2.4098   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    1.8880   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.8608    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436   -1.2453    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -1.4642    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    0.9074    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513    1.5973    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11400799

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
21
20
3
17
1
19
4
10
15
18
16
6
5
14
12
11
7
9
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
18 0.4
19 0.4
2 -0.68
20 0.4
21 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00ADF65F00000002

> <PUBCHEM_MMFF94_ENERGY>
22.9414

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18196922481984522774
14390081 3 18343015614301451676
20096714 4 18337668607619257613
20653085 51 18341339971571091996
21040471 1 18341044142607754981
23552423 10 18408036312546997190
24536 1 17385733529344614406
29004967 10 18046628077468738651
5084963 1 17986396813450909048

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.27
1.47
0.85
1.12
0.3
-0.21
-1.16
0.27
-0.28
0.16
-0.19
0.07
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
299.921

> <PUBCHEM_SHAPE_VOLUME>
102.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$