16559
  -OEChem-10091909233D

 35 37  0     0  0  0  0  0  0999 V2000
    0.1059   -1.8908    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    2.8096   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    0.4614    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.6630    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    0.4838   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154   -0.1568    1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802   -0.2070   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413   -0.1928    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061   -0.2445   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   -0.8799   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086   -0.7001    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    0.4844    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -0.7919    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763   -1.8255    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    0.3758    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -1.1176   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480    1.7288   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    1.5186   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -1.1817    1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806    0.4084    2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.3231   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.2366   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -0.7141    2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    0.8317    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.7767   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516   -0.8024   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -0.8280   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998   -1.9430    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -2.5994   -0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043   -2.2779    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    0.6441    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    0.9965   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4357   -1.2520   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -1.5341    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745    2.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  2  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16559

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
11 -0.12
12 -0.03
13 0.62
14 0.14
15 0.14
17 0.69
2 -0.57
3 -0.42
35 0.37
4 -0.54
5 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000040AF00000001

> <PUBCHEM_MMFF94_ENERGY>
28.5932

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18260827107540961211
10130415 120 18260547852687471449
10465860 71 18338250335153951060
11132069 177 18412543202124246785
11543360 7 15647054923275799291
11680986 33 18048036560495831641
12032990 46 18412829105159634939
12236239 1 17676488328807400834
12553582 1 18408044017923716699
13140716 1 18339083817119355545
13288520 33 18411420570972573886
13296908 3 18342455975672545258
13538477 17 17967535713647181226
13581323 91 18410288091180978554
13760787 19 17167863075834937883
13760787 5 17894634764152059423
13862211 1 18410569609213331399
14115302 16 17676490587401256731
14289901 80 16200428082979285339
14911166 2 18409163316745380933
14993402 34 17749113292045901726
15196674 1 18410855503463034569
15219456 202 17632572743335132272
15375462 189 18040151812093905561
15536298 74 18269835474625971129
15848700 24 18343297093514750303
16752209 62 18261103045998605891
16945 1 18410012126673682425
17804303 29 18341894108346366273
18175812 5 17775565346802192708
18186145 218 12179837286482278518
19049666 15 17630331822689412492
19141452 34 17775286097204526367
19862831 5 17676491648479634014
200 152 16588021290852794648
20028762 73 18056764458487412623
20279233 1 17847062181304429902
20510252 161 18271804584150705592
20645476 183 17531257208927279919
20905425 154 18126007057422163526
21029758 27 18187654621618371853
21267235 1 18409737278837141603
2297311 6 18342747286905020692
232386 152 18335419096959818167
2334 1 17977948209295415809
23366157 5 17898570040516667869
23402539 116 18342449335690185134
23463225 33 18334290950748286379
23532345 42 18342734152357024240
23557571 272 18272654506976456136
23559900 14 18342462496181928758
2748010 2 18120933073663931957
43471831 8 18262512576945855170
474 4 17024605610266840940
5902787 121 18336543931720039633
69090 78 17418368112441297031
7364860 26 18055074525624755656
77492 1 17676210139364620552
81228 2 18268727020860506160

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
7.69
1.89
1
0.64
0.85
-0.02
-2.6
-0.14
-1.04
-0.01
1.17
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.217

> <PUBCHEM_SHAPE_VOLUME>
180.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$