2998122
  -OEChem-05042418493D

 33 36  0     0  0  0  0  0  0999 V2000
   -5.6241    1.5427   -0.5571 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394    1.6131    0.5925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.5761    0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082   -0.5372    0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    1.0634   -0.4001 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564   -0.0606    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -0.7853   -0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7112    0.6058   -0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    0.4259    0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -0.4540    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.2109    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -1.5758   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082    0.7895    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.0853   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762   -1.4542   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    0.9110    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -1.0931    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.7346   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6206   -0.9220    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4618    0.0685   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1497   -0.3775    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558   -0.9135   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9252   -1.6011   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    0.7238   -0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    1.4021   -1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -1.5167   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -2.5504   -0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548    1.7015    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -2.3463   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    1.8890    0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -2.1051    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8829   -1.9102    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5405    0.0075   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  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
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2998122

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.12
11 0.05
12 -0.15
13 -0.15
14 0.17
15 -0.15
16 -0.15
17 -0.3
18 0.24
19 -0.18
2 -0.57
20 -0.05
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.15
4 0.33
5 -0.57
6 -0.1
7 -0.2
8 -0.2
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
3 4 5 18 cation
5 1 4 18 19 20 rings
5 4 5 14 17 18 rings
6 10 11 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
002DBF6A00000001

> <PUBCHEM_MMFF94_ENERGY>
56.208

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10638233 991 16226057703639406972
106641 1 14201408200175147245
10968037 39 18333732420891030639
11315181 36 18413393146562387337
11524674 6 16988562424659179071
11719270 70 18342732975800554190
12091667 2 18334013900321048619
12166972 35 18410014363977818432
12236239 1 17530682100163608106
12403259 415 18341602733190885800
13288520 33 18410856577632003061
13533116 47 16370996374711958944
1420 363 18342741818789283970
14251764 46 17846498131944680834
14933364 13 18408887338852217588
15048467 5 17748545935429511500
15183329 4 18202569449846943826
15716309 27 8358255942913473825
15778101 99 18341052913812279313
17093844 174 10159700188483725775
17834072 8 18343866623896158604
17834076 25 17385443224189332770
18681886 176 18339919410921513065
19489759 90 17676205771367023929
20281389 69 18040712558982610020
21150785 3 18114188557801834428
21236236 1 17845940628205528929
21267235 1 18412832394993684049
21709351 56 18409721898585336541
220451 1 16950279606985110755
221357 26 17989205928448075752
2215653 11 17917998270041419670
22224240 67 14201399413141571432
2297311 6 18408888429816329701
23035841 295 16056879135044386295
23402539 116 18342170089943802423
23536379 177 17821445742452497208
23559900 14 18341326777210012992
23622692 88 15574437630442902198
29717793 49 16845578612842206716
3004659 81 18335141961103057606
3014965 18 18270680862304140686
328311 84 18271814518515607910
335352 9 18341894108778805142
3545911 37 18410573985494407507
4073 2 17822297920073444754
42788 4 18410009944297468209
4325135 7 18040154019759823559
4340502 62 16443346460117427050
445580 37 18337399252961706901
4463277 17 18408886239335295532
5104073 3 18189337879779214443
542803 24 16877661262359758444
59755656 215 18411420583625503790
59755656 520 18040992964291418195
6438161 24 18337110048389256262

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
17.67
1.44
0.74
6.62
0.02
-0.05
2.7
-2.15
-0.51
-0.04
0.31
0.04
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
860.431

> <PUBCHEM_SHAPE_VOLUME>
217.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$