534281
  -OEChem-05072401493D

 34 37  0     0  0  0  0  0  0999 V2000
   -1.5677   -2.0559    0.0463 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    2.3634    0.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119   -1.7892   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.4939    0.4199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636   -1.7248    0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0355    1.3247   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    0.1209   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    1.3397    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2332   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -1.5138    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.9051    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.1464    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.2235    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494   -1.1290    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    0.5182    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -0.6594   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5181    1.7498   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -0.6375   -0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    1.7754   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    0.5921   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    2.2275   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200    1.3701   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    0.1551    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    0.2090   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7122    1.0148    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    2.3725    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -2.0084   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -1.3055   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.1670    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3380   -2.6000    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827    2.6941    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    2.7289   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7087    0.6276   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -2.5416   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
534281

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.06
11 0.45
12 0.72
13 -0.09
14 0.17
16 0.04
17 -0.15
18 0.08
19 -0.15
2 -0.57
20 -0.15
3 -0.53
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.42
5 -0.58
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
5 1 13 14 15 16 rings
6 15 16 17 18 19 20 rings
6 4 5 11 12 13 14 rings
7 4 6 7 8 9 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
0008270900000002

> <PUBCHEM_MMFF94_ENERGY>
44.0275

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16752123736765494954
10498660 4 18260823774271923341
10616163 171 18411420652176318239
10967382 1 18338512053376071377
1100329 8 16971675811267178304
12011746 2 18409163312197225589
12236239 1 18040151804179314218
12403259 226 18341324595941626329
12403259 415 18341888602298831489
12670546 177 18411422782590451502
12954195 1 17986408689336494268
13140716 1 18267010683198563360
14790565 3 17979925904107223945
15196674 1 18410291406378694945
15536298 74 18342734126518694232
16945 1 18266732674323789771
17349148 13 10375864173755147520
17804303 29 18413387644360958881
17834072 33 18409730664038535366
1813 80 13973966506308586986
18186145 218 18260823765829272364
19591789 44 18410854339142119803
19862831 5 18343305855459121432
200 152 17775002388591178571
20645477 70 17775012306013530772
20871999 31 18409168813654855022
21267235 1 18411426106695015867
21452121 103 18272358811700665144
221357 26 18342454863645332765
221490 88 18337675333717495307
23402539 116 18342734092027074206
23402655 69 18411980234801123708
23559900 14 18271805757278287248
2748010 2 18339920515150016722
3004659 81 18334861563925878534
335352 9 18267019457821997661
34934 24 18340763832226402048
350125 39 18410578379747351641
4214541 1 18411136918104533253
4280585 95 17479747009497067006
474 4 17241054322316906196
495365 180 17489295422059190808
4990 188 18201726132728198092
5104073 3 18410853257173936819
543358 83 18337676308901729794
633830 44 17894348860710742691
77779 3 18410575071783451789
9709674 26 18339078310512462771

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
9.89
2.29
0.75
0.59
0.06
-0.04
0.07
-2.18
-0.48
0.07
0.44
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
863.18

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$