12241382
  -OEChem-04262417183D

 24 24  0     0  0  0  0  0  0999 V2000
    3.4550    0.6901   -0.5200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.6902   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299   -1.2983    0.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.2984    0.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -0.1703    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844    0.1703    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    1.1138    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    1.2841    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -1.2841    0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.1138    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -0.3478    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277    0.3479    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    0.6249   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -0.6250   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4682    2.0005    0.1333 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    2.2913    0.1209 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.9535   -2.2913    0.1209 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -2.0004    0.1330 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.2675   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    0.6273    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407    1.5099   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -1.5102   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1972    0.2672   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086   -0.6274    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  ISO  4  15   2  16   2  17   2  18   2
M  END
> <PUBCHEM_COMPOUND_CID>
12241382

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
5
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.63
12 0.63
13 0.28
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.09
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BAC9E600000002

> <PUBCHEM_MMFF94_ENERGY>
42.5573

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17967253078686123390
11401426 45 18410568496257197341
11471102 20 18259983777811360142
11806522 49 18340482361354904119
12032990 46 18413392020732342315
12119455 92 14345788379232733890
13690532 89 18409725153722250931
13760787 5 18260269620400539203
14325111 11 18410293583937728544
14576447 43 18270671086657790791
14911166 2 18410855498782867644
14993402 34 18410855485897965727
15501527 24 18338516455538039628
16945 1 18410855460128161978
17834072 33 18411979208272291581
18186145 218 17458632176853056690
19422 9 18341050722481841187
200 152 18343576361653737199
20279233 1 15647054858534519104
20281475 54 18342455889789127594
20645477 70 17967807207077977466
21267235 1 18412553118998368671
21293036 1 18409166627458316620
23402539 116 18343861095877837308
23402655 69 18410848833626783029
23463225 33 18336543803140273466
23557571 272 16558762199927273553
2748010 2 18050568744068972699
4990 188 17846226540083331508
5104073 3 18410855425768424442
537710 114 18409168826793035868
57096353 35 18410575097547981230

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
8.63
1.36
0.72
0
0
0.02
0
1.82
0
-0.13
0
0
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.939

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$