54750744
  -OEChem-05042410153D

 35 36  0     0  0  0  0  0  0999 V2000
    0.2211   -2.2792    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.4560    0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    0.0715    1.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -0.1826    0.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    1.5918   -0.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.4525   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734   -0.8256    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800    0.1001    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6343   -0.9717    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    1.4815    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.5780   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -1.9487   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    2.9217   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.0097    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -0.5445   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833   -1.8088   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891   -0.1170   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9666   -0.2130   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922   -0.3522   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831   -0.4197   -1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4617    1.5461   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351   -2.9555    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    3.7046   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    3.1138    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699    2.9802   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -0.4275   -0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -2.6863   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.1557   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328   -2.2893    0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800   -1.2654   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    0.5085   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590    0.0063    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    0.4845   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5249   -1.2783   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -0.5174   -2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  3  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54750744

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
9
17
12
6
3
13
19
8
14
11
15
16
4
7
5
10
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.3
14 0.08
15 -0.15
16 -0.15
17 -0.14
18 0.49
19 0.06
2 -0.57
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
32 0.45
4 -0.57
5 -0.48
6 0.12
7 0.03
8 0.01
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings
6 6 7 11 12 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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_CONFORMER_ID>
03436E1800000002

> <PUBCHEM_MMFF94_ENERGY>
56.9665

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18270952458234098383
10967382 1 18409739486655702736
11089746 13 13262401089346615919
11471102 20 18408324401910162324
11796584 16 16370445545061373082
12011746 2 18408329886957939470
12236239 1 17847064385181529507
12403259 415 17676493890821717337
12616971 3 18059586797428776865
12730499 353 17894629254147128603
13140716 1 18193843875987870616
13862211 1 18411134693612531018
14576447 43 18272926146166881383
14863182 85 16415487051218839246
14911166 2 18335141998866128870
15183329 4 18341321199149983765
15196674 1 18337958874810858416
15475509 35 14620525471869474756
15848700 24 18411982434351841420
16945 1 18337405910872639264
17349148 13 17918281947650810391
17357779 13 18259984846884002125
18186145 218 17676205767198793609
18222031 100 18272930492832007734
200 152 18272933808525369003
20612939 158 18410012169417867677
20645477 70 18336265729487276909
21029758 11 18411421696264671920
21267235 1 18341059540113256726
21285901 2 18040710325340920142
221357 26 18335127679877980061
221490 88 18192156103584538779
22289505 5 18260820475689327108
22393880 68 18114452449119664107
2334 1 17762069031283156160
23402539 116 18271806770120045934
23557571 272 14261086341377508379
23559900 14 18338800130239813880
2748010 2 17905625637366212256
2871803 45 18334857178041296878
29717793 49 17917991681355943829
3009799 131 18259977167888353060
3060560 45 18409163320587128718
34934 24 18338515352580854546
4072396 5 18188474849034795088
46194498 28 18040710411599105205
465052 167 18131071545334049663
59682541 52 18337372895643716983
602551 16 15339111372984544983
7471813 234 18060415820026514793
77492 1 17774734120739182145
9981440 41 17192893689574159624

> <PUBCHEM_SHAPE_MULTIPOLES>
383.13
10.77
2.24
1.04
12.38
1.1
-0.15
-3.38
4.21
-2.65
0.06
1.2
-0.07
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.415

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$