767276
  -OEChem-05132413223D

 32 33  0     0  0  0  0  0  0999 V2000
    6.1270   -1.0537   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    2.4776   -0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.6311    0.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1110   -1.5657    0.1507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    0.4463    0.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091   -1.5793    0.1168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.6221   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960    0.4927   -0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.2198   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    1.1693   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -0.7148   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    1.4085    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    1.2531   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -0.9903    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1456    0.5295   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -0.5018   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806   -1.2806   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106    0.8428    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0487   -0.9436    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2096   -0.2008    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    2.3040   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    2.2545   -0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.3559   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    2.4570    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.5102    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -2.3266   -0.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    1.5044    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8964    0.9255    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -2.5937    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    0.1601    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3388    0.6179   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   -0.8038    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 12 18  2  0  0  0  0
 12 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
767276

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 0.62
14 0.62
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 0.69
2 -0.57
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_CONFORMER_ID>
000BB52C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.1771

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272077341319433328
11315181 36 18408042913748298137
11524674 6 16917068879959582767
12107183 9 17685484356356456897
12236239 1 17821730541575788780
12516196 113 18131069342464076376
12616971 3 16630238195037226204
13167823 11 18409728465009933448
13288520 33 18409449193995108381
13402501 40 18412546505160221974
13685833 64 18410014351044852682
13862211 1 18339924935193954455
14251764 18 18342178885825782305
14341114 176 18343023315578701160
15042514 8 18192997234965961523
15196674 1 18410856551060417534
17844677 252 18411706495145539248
1813 80 17240202136032795524
19489759 90 18113617880917352169
200 152 18060418010543750880
20645477 70 18272092673688119406
21236236 1 18412545393143357445
21267235 1 18409173224538775659
21279426 13 18267306417693887782
21315763 129 18410292506244302772
21623969 137 17846782901530761454
22224240 67 17060050467842966878
23402539 116 18408881815324035964
23559900 14 18341886407227814312
239999 70 18272375261520263198
26918003 58 18272931605323450536
3004659 81 18260266356858520376
335352 9 18409446982509171821
3545911 37 18342458132089103624
4073 2 18113904909561220162
4214541 1 18410856538392235157
4325135 7 18187650237110760924
465052 167 18272371954374281294
5104073 3 18341892978585494672
542803 24 17240770570981141652
559249 180 18335136462568777819
59682541 35 18272077328545138962
67856867 119 18262522610437819076
77779 3 18411139138539477684
9709674 26 18264492952016286475

> <PUBCHEM_SHAPE_MULTIPOLES>
378.15
16.27
1.85
0.63
7.94
0.22
-0.01
-4.21
1.32
-1.7
-0.01
0.17
0
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
809.893

> <PUBCHEM_SHAPE_VOLUME>
207.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$