736098
  -OEChem-04182407293D

 34 35  0     1  0  0  0  0  0999 V2000
    0.1371    3.0891    0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    2.3807   -1.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2061   -0.0588   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.7287    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -1.4399    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -0.0572   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105   -2.2222    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    0.7246    0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7996   -1.4327    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    0.0068    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069    2.1233   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    0.1371    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.7530   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -0.5208    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -1.4109   -1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -1.2948   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.1959   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.9706    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.6797   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -2.0543    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -1.3229    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    0.8367    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.5066   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -0.1736   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961   -2.4657   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -3.1734    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -1.9934   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -1.3152    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.7395    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -0.8470   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -0.4296    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -2.0077   -2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    3.9881    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -1.8055   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  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 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736098

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
6
10
9
4
8
3
2
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.14
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.5
34 0.15
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000B3B6200000001

> <PUBCHEM_MMFF94_ENERGY>
34.6719

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408605825257795954
11132069 177 18202275875625977242
11578080 2 17915713497210610497
11806522 49 18127405872287767247
12119455 92 12031508744147695891
12553582 1 18412543206419668758
13132413 78 18343026605233642385
13583140 156 13686286955169829815
15375462 189 18413394249704305170
15906896 17 17697587797482532557
16945 1 18268421511367742969
1813 80 18339098028575203486
18186145 218 16370727023778960662
19422 9 18273501173441842162
200 152 18187079529745055426
20291156 8 18413390938258210862
20361792 2 18410285921858666255
20645477 70 18046333400211076455
20711985 327 18342742948254887165
20871998 184 18127130766668253460
21061003 4 18334296491567237043
21296965 67 18409165502282477501
21339142 126 18339638915355490746
21501502 16 18118127974693490880
21634736 98 17840297049499526494
22112679 90 18130804372624632401
22445834 79 18272092759524155051
2255824 54 18123191469914517629
232386 152 17346040094714834975
23388829 49 18412269453630431072
23402539 116 18261108544021150330
23419403 2 14575383951885014187
23463225 33 18342741805741124710
23526113 38 17458614649160009083
23557571 272 18341336570231118598
23559900 14 16199610012211126916
23598291 2 18057328490475959133
25610 137 18261117361404210734
2748010 2 18337656534424049092
34934 24 18338517439302016425
6992083 37 18202291290321390995
7364860 26 18126845138658816057
77492 1 18059582441894224971
81228 2 18117838802550284736
83771 10 18409731754976130659

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
6.23
2.54
1.06
0.62
1.69
-0.11
-3.92
0.31
0.71
-0.16
-0.64
0.1
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.655

> <PUBCHEM_SHAPE_VOLUME>
177.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$