10125124
  -OEChem-05052408143D

 21 21  0     1  0  0  0  0  0999 V2000
    0.8036   -1.8258   -0.5809 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    1.5577    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -0.3596    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -0.6141    1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    1.3911   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    0.6673   -0.3906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.0413   -0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.2021    0.3360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9635   -1.5909   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    0.4024   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234    0.2331    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.3823    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.2046    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.8485   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -2.3627    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -1.6626   -1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    0.1489   -2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4874   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -0.0621   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.7581    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384    0.0088    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  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 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10125124

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.46
11 0.66
12 0.66
14 0.36
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.9
7 0.56
8 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 4 11 anion
3 3 5 12 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
009A7F4400000001

> <PUBCHEM_MMFF94_ENERGY>
20.252

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18261406571806867211
12138202 97 17560232651828224742
12326174 3 16988003773904359670
12423570 1 17122565623342517310
12932764 1 17988089902565116223
13538477 17 17751088113502865823
13839132 238 17916029134309025124
15775835 57 18338517542233415040
16945 1 18273214157898998623
18186145 218 17560813074146442681
20645464 45 18060140972051894619
20653085 51 14979389711402072360
20653091 64 16443070512399492380
21028194 46 18410578379103565523
21040471 1 18411427214828090535
21922407 69 17024319732241522482
230 275 17846216622497403696
23235685 24 17703791461298205160
2748010 2 18129390447752481158
3248919 1 18113905922972879101
369184 2 18336816576454947355
430814 3 16590863687245271414
5084963 1 18262535683990661431
81228 2 17839748406330211119

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
4.15
1.57
1.25
2.5
0.46
-0.22
-1.21
0.8
-0.16
-0.09
-0.9
-0.09
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.275

> <PUBCHEM_SHAPE_VOLUME>
133.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$