6424827
  -OEChem-09042107183D

 26 28  0     1  0  0  0  0  0999 V2000
    1.1683   -0.6723   -1.1993 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -1.0506   -0.7836 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    2.2649    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    1.9034   -0.1078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.6615    1.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.0220    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2992   -0.3700    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.5096    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385    1.5222    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    0.7990   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -1.5983    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.7916   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193    0.7990   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -1.6265   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0644   -0.4377   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.4516   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    0.1987    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -1.4773    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    2.8587   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.5204    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    1.7174   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.5790   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   -0.4851   -0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    0.4805   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.4682    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.3378   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  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  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6424827

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.37
10 0.12
11 -0.15
12 0.73
13 -0.15
14 -0.15
15 -0.15
16 0.23
19 0.37
2 -0.37
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.57
4 -0.55
5 -0.7
6 0.43
7 -0.14
8 0.25
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
006208FB00000004

> <PUBCHEM_MMFF94_ENERGY>
41.612

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410020918060274470
11132069 177 18409727353003839408
11806522 49 18335984271906713372
12032990 46 18342460335059257871
12236239 1 17675925369705129079
14115302 16 17749681765216684255
14790565 3 17906740193774971981
14911166 2 18409161083283259229
14993402 34 18408880711833646495
15219456 202 18131062762125526112
15375462 189 18040713636903103867
15375462 6 18342461392275412142
15536298 74 18341329006540768896
16945 1 18337100169072145865
17804303 29 18343864420398594203
1813 80 14548749395868887608
18175812 5 17846211155178232534
18186145 218 17458065971435770422
200 152 18040436573127058342
20510252 161 18199188390903224249
20645476 183 17530966882529432931
20645477 70 18194391411325116247
20871999 31 18408884005957472719
21267235 1 18337680797042652019
21501502 16 18340207517886819749
21524375 3 9151173151446672337
22094290 60 18342461408932781734
22213442 358 18413109489219771358
23175994 123 16988567887529972674
2334 1 18192989542378119905
23402539 116 18408037399579853038
23532345 42 18341884212699446858
23557571 272 18200884976521554812
23559900 14 18268427941561896374
2748010 2 18264477555001557405
296302 2 18272937106764976670
42 15 10303813177108791702
474 4 17313678164964503756
7364860 26 18199184181772035465
77492 1 17531528672276928586
8809292 202 18335143128453350107

> <PUBCHEM_SHAPE_MULTIPOLES>
321.14
7.53
1.81
0.97
3.89
0.64
0.12
-1.67
-1.17
-0.52
-0.06
0.52
-0.21
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
677.653

> <PUBCHEM_SHAPE_VOLUME>
183.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$