33919
  -OEChem-10131907343D

 29 31  0     0  0  0  0  0  0999 V2000
   -4.5748    0.5379    0.1661 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897    0.9570   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426   -0.5623    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5045    1.7500    0.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    0.7983    0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934   -1.3674   -0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    0.2466    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.1058   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.2049   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.7974    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443   -0.0820    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.9749   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9968    0.0395   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.4438   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -0.9605    0.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997    1.2756   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2428   -0.7243    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    1.5117   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    0.5118    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.7738    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969    1.8590    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3056   -3.0342   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -2.1213   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -1.9301    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    2.0718   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -1.5025    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664    2.4731   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8161    0.6954    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055    0.2178   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 11  1  0  0  0  0
  2 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33919

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.49
10 -0.15
11 -0.01
12 -0.15
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
4 -0.65
5 0.03
6 -0.57
7 -0.15
8 0.23
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 5 6 9 cation
4 1 2 3 4 anion
5 5 6 7 8 9 rings
6 13 15 16 17 18 19 rings
6 7 8 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000847F00000001

> <PUBCHEM_MMFF94_ENERGY>
34.881

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.833

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18335136518208141493
10354089 29 18113902676056789480
11089746 13 17917703617767557992
11401426 45 18272929431653137358
117890 112 18273495663272861304
12107183 9 17760364392679858280
12236239 1 18260829306468972474
12390115 104 17845390859754580897
12403814 3 18113334211054247437
12916748 109 18271815609220665929
13533116 47 17060341769773584974
13583140 156 17749396987483814017
13675066 3 17530686502215053062
13760787 19 18410011074443890998
13785724 45 17689996735372682226
14251764 18 18334009515291230314
15196674 1 18410574028481120638
15375358 24 17989492917650877174
15788980 27 17675924300273862860
18186145 218 17458616852815958842
19489759 90 16845574201398811761
19784866 9 18410011014082221138
200 152 16486973998748343583
20281389 69 18259982686568296900
20645477 56 18410011043845986879
20645477 70 18271248227346805302
21033648 29 17676752241157034181
21236236 1 18341048622976582727
21267235 1 18408610241038083714
212847 35 18342457045710401792
22079108 93 17168146775208796296
23402539 116 18060132137478389661
23402655 69 18273213097089432502
23559900 14 18202001066918246080
29717793 49 17917999365379438460
300161 21 18411130364411558048
3004659 81 18410577267524745798
335352 9 18410855448108631494
34797466 226 16702026430306550624
3545911 37 18411139147677661710
4073 2 17895761820006823194
4214541 1 18410292531654851712
42788 4 18335421270334569664
4340502 62 17240771661813249067
474 4 17822578312712829092
5104073 3 18335418015118631762
542803 24 18131633382932807352
59755656 215 18272378521284591406
633830 44 17676483990864201122
77779 3 18409167753357075986
8272917 22 18409168780028794278

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
13.15
1.65
0.78
1.96
0.17
0.05
-3.77
-0.61
-0.36
0.07
-0.44
-0.12
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.565

> <PUBCHEM_SHAPE_VOLUME>
199.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$