286520
  -OEChem-04242420503D

 29 30  0     0  0  0  0  0  0999 V2000
    3.8557    0.4557   -0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    2.3783    0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -2.0414   -0.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253   -1.7622    0.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.0962   -0.0146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0238   -0.1027    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -1.3530    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617    0.9546   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.4889    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    1.2873    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710   -0.8740   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755   -1.5461    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7615   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260    1.0385    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6939   -0.2378   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -0.6898    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855    0.3844   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    1.7393   -0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -2.1901    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.9327   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -2.5264    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8520    1.6113   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2940    1.7811    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6257   -0.7420   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175   -0.3675   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.1008    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5096    2.5044    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994    2.0438   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9430    1.7208   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
286520

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
8
9
2
6
13
7
5
4
3
10
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.62
11 0.62
12 -0.15
13 -0.15
14 -0.14
15 -0.14
16 0.63
17 0.28
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.24
6 0.12
7 -0.15
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00045F3800000001

> <PUBCHEM_MMFF94_ENERGY>
48.8292

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259981540149496197
10366900 7 17417804037559598891
10912923 1 18410571764901409250
11401426 45 18333729126086722663
12107183 9 17690279309596159506
12236239 1 18334857212147723679
12390115 104 17773049574652959553
12916748 109 18411144623159661898
13167823 11 18410290268460833578
13760787 19 18341891887653329150
13897977 58 18413390925805741201
14528608 73 18410576223573367060
15196674 1 18408885096641827802
15536298 74 18340205194035407310
17834072 33 18411981381958337828
200 152 18411973664255418007
20300324 65 18343302582709840153
20645477 70 18340488855493701006
21267235 1 18338242565690357827
2297311 6 17775293780605353013
23402539 116 18412258467130247662
23402655 69 18411979148174384830
23557571 272 17489596640468181209
23559900 14 18200305640804084984
245318 6 17026860760166060700
296302 2 18408042900857809654
300161 21 18334006194574648220
34797466 226 17560808774747380284
34934 24 18334852771700152757
3545911 37 18411419518404860469
4214541 1 18340486681606759088
474 4 17822296820535117788
4990 188 18060145323565915806
5104073 3 18335421227305782834
633830 44 18335701590129153782
77779 3 18412263900316754186

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
11.42
1.95
0.69
9
0.09
-0.01
3.66
-1.23
-0.16
0.12
-0.07
-0.01
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.599

> <PUBCHEM_SHAPE_VOLUME>
187.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$