70129333
  -OEChem-05082409293D

 28 28  0     0  0  0  0  0  0999 V2000
    4.8307    0.2214    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.5397   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -0.3550   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -0.6980   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.1772   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -0.4309   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378   -0.4507    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.6024   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.6223    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -0.8806   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.4336    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210    1.0716    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877    0.4253   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    2.3925    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.3580   -2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3621   -0.3934    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.6579   -2.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -0.6934    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.4489   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -1.4634    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109   -2.0393    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6249   -2.0344   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962   -1.1972    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6078    1.1442    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    2.9554    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    2.3085    0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    2.9729   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3284    1.0667    0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70129333

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 0.2
11 0.14
12 -0.29
13 0.66
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
24 0.15
28 0.5
3 0.03
4 -0.14
5 -0.17
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 1 2 13 anion
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
042E16B500000001

> <PUBCHEM_MMFF94_ENERGY>
33.4334

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 16443345377258153546
11206711 2 15697720298718859201
11401426 45 16009020713955363735
12162725 195 18334297586615215916
12346645 44 18113616750929639891
12403814 3 18059574732723275935
12491281 212 18260554381153909961
13760787 5 15984827008220374638
14252887 29 14057001590500381008
14289901 80 18409165523741762947
14911166 2 15697994132795853323
14993402 34 15913323589459497427
15209294 21 17822290128559404181
15309172 13 15864074260343763395
15375462 6 18341894082471158391
16945 1 15719398308611309419
17834072 32 18051412868932571529
18186145 218 18114180787573109926
19026448 4 18341619182873281958
19026448 5 18336259067977572986
200 152 17968088772628659895
201361 129 18116431440493331915
20645476 183 17846773031495611238
20645477 56 18338243648470171517
21339142 149 18113907074019067403
23114952 82 17129314047561713901
23402539 116 18409162251525270455
23419403 2 15735966110437804395
23493267 7 18059575746066844379
23557571 272 18272097097525422573
23559900 14 18057322773859306726
265663 24 18408037433586208874
3286 77 18188204403164926092
4175511 318 17632573864020981365
568465 68 14346376549276711361
81228 2 13986047828358292335

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.45
1.6
1.04
3.97
0.95
-0.01
1.76
0.06
-1.31
0.01
-0.04
-0.23
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.292

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$