5425466
  -OEChem-04232420463D

 34 36  0     0  0  0  0  0  0999 V2000
   -4.0470   -0.4666    1.4165 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705   -2.2102   -0.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    2.0978    0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873    1.6627   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162   -0.0777   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    1.8269    0.0347 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316   -0.6507   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -0.2344    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -0.1908   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -0.5889    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268   -0.2812   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -0.9867   -0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    1.3284    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -0.3450   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.1231   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -1.1256   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2807   -0.6537   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0191   -0.3513   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3200    0.0697   -0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    0.0540    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921   -1.7470   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687   -0.7837    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    0.8260    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    0.8238   -1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -0.8418   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620   -1.6580    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9364   -0.0341    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    0.6715   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787   -1.0562   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1221    2.8394    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871   -2.2085   -0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   -0.4138   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1056    0.3691   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3480    0.3237    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5425466

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.08
12 0.62
13 0.69
14 0.03
15 0.62
16 -0.11
17 -0.01
18 -0.15
19 -0.15
2 -0.57
20 -0.11
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 17 18 19 20 rings
5 7 8 9 10 11 rings
6 5 6 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0052C93A00000001

> <PUBCHEM_MMFF94_ENERGY>
56.8789

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18338253603539536946
11089746 13 17489864921880287305
11132069 177 18273212019174181143
11287383 113 15719398347223583238
11370993 70 15626508297868684687
11401426 45 18272365382462459863
11471102 20 18411134766531600901
11543360 7 15719398360002892620
11796584 16 16950279589826594234
12011746 2 18409731746391568406
12107183 9 15047832970133526415
12616971 3 18130791200508412389
12670546 56 16200437935634346923
13140716 1 18267021841581958235
13760787 19 16950281827509803763
13760787 5 18335984254748066773
13862211 1 18411131433347140574
15099037 51 18411981377320680679
15196674 1 18339079414419024679
15209294 21 17631742569111770251
15536298 74 18272367628619702816
15788980 27 18113897178150659831
15848700 24 18272650156053103796
15848702 151 17489878115307540719
1601671 61 18409730638284594846
16945 1 18411138034658899639
17349148 13 18413949485927851281
17844677 252 16081374037755110855
18186145 218 18334570295716493903
18222031 100 18343580737771770076
19141452 34 17703788145520337815
200 152 18202842150047245553
20028762 73 18130222778393052151
20612939 158 18338237166847849677
20645477 70 18411135870084871583
21267235 1 18411145726982211063
21641784 216 18041576736462426332
22182313 1 18199189477397782806
23402539 116 18272081704051540551
23536379 177 15864067654726220814
23557571 272 17632020758196100556
23559900 14 18270682090648683432
23569943 247 17700710466335496542
26918003 58 18040154020071183315
3004659 81 17603864465038752474
314173 85 18272937115370917408
335352 9 18411136944064137583
34797466 226 15051453889662048089
350125 39 18410013234327534004
4072396 5 18335969892309156002
4340502 62 16370723755873247464
4463277 17 18410295817616309900
465052 167 18187090567494501770
5104073 3 18340488992747493155
542803 24 17240483602429951535
59755656 215 18337957779774247934
7495541 125 17458634457385576321
8863177 126 17824557485288137211
9971528 1 17918277554141742768

> <PUBCHEM_SHAPE_MULTIPOLES>
387.87
11.91
1.57
1.06
1.44
0.47
-0.08
-1.58
-0.09
-0.41
-0.04
0.18
-0.13
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.077

> <PUBCHEM_SHAPE_VOLUME>
214.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$