54734378
  -OEChem-05082420533D

 33 35  0     0  0  0  0  0  0999 V2000
    4.1901   -2.1990   -0.6392 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -2.0076    1.2693 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -1.5749   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    2.7281    0.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2892    1.8984   -1.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    1.3385    0.8058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    0.0066    0.1172 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    0.1273    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3104   -0.7863   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.6220   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426   -0.5534   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313    1.6568    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104    0.9243   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -0.3212    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803   -0.0134    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180   -1.5812    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0667   -0.0548   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -1.0173    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    0.9698   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -1.0381    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524    0.9489   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564   -0.0735   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1568    1.9971    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.2386    1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.7420    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245   -2.1698    0.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.7898    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    1.7770   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    1.7203   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8921   -0.9064   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879   -0.1830    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9548    0.8536   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -1.3088   -1.4033 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 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54734378

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
4
7
6
11
15
9
5
3
12
18
17
14
2
8
16
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.03
11 0.12
12 0.62
13 0.62
14 -0.15
15 0.12
16 -0.11
17 -0.14
18 -0.15
19 -0.15
2 -0.19
20 0.19
21 -0.15
22 0.14
23 0.37
24 0.15
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
33 0.45
4 -0.57
5 -0.57
6 -0.49
7 -0.55
8 0.06
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 1 8 9 14 16 rings
6 15 17 18 19 20 21 rings
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
22

> <PUBCHEM_CONFORMER_ID>
03432E2A00000001

> <PUBCHEM_MMFF94_ENERGY>
59.1325

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.668

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339629123816461128
10688039 33 18409446947437770284
11045977 3 18408885156866575387
11128504 68 15357704084656241918
11405975 8 18411425029296262001
11545043 162 18113901576439569579
11796584 16 17967250879795185266
12236239 1 16272201994437790596
12516196 113 18343580724702355824
12596602 18 16128363913230570935
12616971 3 17346591997928215597
12633257 1 17275383230934732757
12788726 201 14779816123405296805
13402501 40 18335140873316061699
13533116 47 18131912663075709048
13544653 18 18342178842913123644
13685833 64 18407762530035866819
13911852 28 18127693730013713086
14252887 29 17775006739762451230
14341114 176 18343023306566572128
14341114 328 16056879139065170183
14386348 63 18335138674244911223
14790565 3 17546163464887120716
15475509 35 17750213856652868226
15788980 27 18412260649073997055
17492 89 17825960488042708075
17844677 252 18342179955426133089
1813 80 17240198845987684836
18785283 64 18267015240861179160
19141452 34 18412544344939378311
200 152 17846774088178637885
20028762 73 17846491556355974878
20374829 77 18040997327982744443
20645477 70 18343581824124313070
21033648 29 18058994121553428777
21033650 10 16807305583367094966
21065198 57 18411418453495655217
21065201 7 17894623769141458713
21267235 1 18201157642974184398
21279426 13 18120369865463821095
21623969 137 18272087184772824910
21682296 61 17844534305826359526
21781051 124 16588887766804798139
2215653 11 18335413556968984159
22224240 67 17774712130744366894
23402539 116 17821725013942303511
23557571 272 18113896018372522325
23559900 14 18259982712707248781
239999 70 18334012796567279138
26918003 58 18343021094964207385
29717793 49 14635147885312650394
3004659 81 17603872191341903110
314194 84 18201994409212749734
3411729 13 18190174780032891728
3421961 26 18341610434589363568
345986 75 17488737853494498674
4015057 19 18199454619510846821
4073 2 18187931715533314187
4214541 1 18335701620436329453
465052 167 18412546501092017110
5104073 3 18200307702746700384
59682541 35 18341317948054744466
59755656 215 17968089786172311459
636775 8 18197225746750403990
7495541 125 18334296483109281740
8863177 126 18335709398100240219
9709674 26 18116438231395867427

> <PUBCHEM_SHAPE_MULTIPOLES>
421.76
14.28
2.09
0.99
8.4
0.33
0.02
-5.92
-1.76
-1.37
-0.18
0.17
-0.04
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
919.345

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$