723698
  -OEChem-05062405073D

 24 26  0     0  0  0  0  0  0999 V2000
   -2.7174   -1.6583   -0.5770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    2.4334   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    1.7257   -0.1019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.8963    0.0505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    0.6578   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -0.6410    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    0.0944   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    1.5377   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1247   -0.1733    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.8987   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.7109    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.1758    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -1.4795    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    0.6219    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    0.0047    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -1.2392   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    2.6691   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    1.9117   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -2.7328    0.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    1.5917    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    0.0018    0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -2.3168    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509    0.4477    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407   -1.9225   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
723698

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.11
17 0.37
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.55
4 -0.63
5 0.12
6 0.18
7 0.53
8 0.63
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 acceptor
5 1 9 14 15 16 rings
6 3 4 5 6 7 8 rings
6 5 6 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000B0AF200000001

> <PUBCHEM_MMFF94_ENERGY>
38.5949

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18271809093909045055
10618630 7 18408041797093373708
10967382 1 18410011078353574018
11132069 177 18342171163537946234
11471102 20 18408038537313331884
11543360 7 14923955577624426682
11806522 49 18409729594602266987
12032990 46 18408888429541724219
12236239 1 18131635608285081403
12251169 10 18272653450182210851
12553582 1 18410284809398949910
13140716 1 18121212345232716848
13221675 6 18410292505911610102
13583140 156 14333117555721243455
13862211 1 18408880741930507842
14115302 16 17531259377822304983
14144814 61 18413390938558735403
14251717 144 18409447020182669246
14252887 29 18130517374441415390
14576447 43 18197772404779106079
15196674 1 18410856555350097033
15375462 189 18334010579683821955
15442244 35 18412829066589273433
15536298 74 18271806860519977040
16945 1 18410003356208136644
17357779 13 18042104562304675797
1813 80 17676492739211391157
18186145 218 17095240341172650259
19141452 34 18343584040865553287
19422 9 18413393141723899419
200 152 18201711882380280679
20281475 54 18411981364372182756
20645477 70 18410290302736182535
20871998 22 18270689657864081622
21267235 1 18411428314297721431
21501502 16 18336832966245567936
21501925 9 18411695499975864410
221490 88 18046351000665243723
22485316 2 18411417315033760179
23402539 116 18334850606746654190
23402655 69 18409729543041508636
23463225 33 18411702101393339431
23557571 272 18129669599716088212
23559900 14 18195238928388913050
26918003 58 17894348886470055627
2748010 2 18194111928859504172
2871803 45 18261388923380267294
335352 9 18266741273096288381
34934 24 18410285917589936155
4214541 1 18412826859144862329
5104073 3 18411982446703935819
7364860 26 18198059381413776352
77779 3 18413109467750462915
83771 10 18408884031500468405
8809292 202 18187650236182651211
9709674 26 18409737231255079594
9981440 41 17186713365196153881

> <PUBCHEM_SHAPE_MULTIPOLES>
317.29
8.41
1.99
0.67
1.51
0.4
0
-2.73
-0.52
-0.13
0.2
0.18
-0.04
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.362

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$