521849
  -OEChem-05251314143D

 26 27  0     0  0  0  0  0  0999 V2000
    0.3998   -1.9927    0.4967 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    2.5624   -0.2118 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1645    1.8574   -0.4634 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228   -2.6840    0.2435 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9091   -0.7636   -0.2365 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    1.7966    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.2999   -0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.2944    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    0.6672    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -1.0426    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    1.2742   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8093   -0.2128   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    0.9168   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.4001    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203   -0.4204   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    0.9529    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518   -1.2948   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089    1.0390    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9440   -1.2084   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5725   -0.0415   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355   -1.1824   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    1.8303    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -2.2082   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2996    1.9471    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -2.0497   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6565    0.0257   -0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521849

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.19
10 0.19
11 0.19
12 0.12
13 0.19
14 0.19
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.19
4 -0.19
5 -0.19
6 -0.57
7 -0.55
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 donor
6 12 16 17 18 19 20 rings
6 8 10 11 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0007F67900000002

> <PUBCHEM_MMFF94_ENERGY>
49.7143

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18270962470319439983
11471102 20 18408603681963522780
11806522 49 18411136913872687624
12107183 9 17764594218423202993
12236239 1 18131351894902337809
13167823 11 18342738533461179511
13760787 19 18343021120728781927
13862211 1 18335983061401649874
14251717 144 18408321090163459338
14341114 176 18410581699551050711
14528608 73 18410858801670896588
14576447 43 18411699872484868662
15196674 1 18411419531078596869
15242433 33 18412826889346802943
15442244 35 18340487747164895489
15536298 74 18342737429153313961
17834072 33 18413387657356559215
18186145 218 17749103400852159523
18681886 176 18201996651396557682
19422 9 18342738507675492811
200 152 18343864415897905121
20281475 54 18341607092961998979
20612939 158 18334296482708446229
20645477 70 18413110541355195574
21267235 1 18340776969946168367
21452121 103 18059562655222849872
21709351 56 18408316683869957557
221490 88 18264212568188252363
22646028 1 18272650160464050533
22646028 28 18272086085181854783
23402539 116 18342735200366071758
23402655 69 18412826914615401455
23559900 14 18340482360901438024
2871803 45 18407757027792253535
29717793 49 18060700567989383565
3004659 81 18409165485049925790
33824 294 18335137600882914874
3545911 37 18409449206869428221
4214541 1 18412544293568387213
474 4 18042406992068302205
4921388 177 16878233060410313267
4990 188 18059864964631823166
5104073 3 18412262839807797763
5281201 14 17749106660547701941
543358 83 18411141303244978585
602551 16 15625650734680943623
7164475 11 18340488842097024520
77779 3 18410575080969472375
8272917 22 18411704257514648215
9709674 26 18409453600494858739
9981440 41 17475224082010156953

> <PUBCHEM_SHAPE_MULTIPOLES>
364.37
10.92
2.15
0.69
7.26
0.08
0
1.02
-1.34
-1.54
0.07
0.15
0
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
802.208

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$