54693159
  -OEChem-04252405433D

 28 29  0     0  0  0  0  0  0999 V2000
    4.4615   -1.3447    0.1489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -2.2957   -0.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    2.1287   -0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0431    1.8407   -0.0157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.1104   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -0.5575   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -0.3763   -0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -0.9204   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -0.4964    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.0125    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    1.3752   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082   -1.1606   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    1.6024    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -0.9278    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -0.5742    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    0.8047    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    0.0736   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.5704   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -1.1541    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.5152    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    2.8431    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559   -2.2413   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441    2.6798    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6463   -0.2710   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7005   -0.8866    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -1.9539    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    1.2564    0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -2.5859   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693159

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.12
11 0.62
12 -0.15
13 -0.15
15 0.19
16 -0.15
2 -0.53
21 0.37
22 0.15
23 0.15
27 0.15
28 0.45
3 -0.57
4 -0.55
5 -0.12
6 0.14
7 0.03
8 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 14 hydrophobe
1 2 donor
1 3 acceptor
1 4 donor
6 4 5 7 8 10 11 rings
6 7 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12

> <PUBCHEM_CONFORMER_ID>
03428D2700000001

> <PUBCHEM_MMFF94_ENERGY>
32.2835

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.47

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339357586529097900
11132069 177 18272642484988357323
11471102 20 18411414046442296269
11543360 7 15502382243891407990
12032990 46 18408605855063883324
12236239 1 17775283911429941967
12251169 10 18272937154368351907
13140716 1 17906728459823261360
13221675 6 18410852191742601510
13760787 5 18410852204806715415
13862211 1 18411132545954894247
14115302 16 17313394473172868003
15196674 1 18410573972272096837
15309172 13 18343302578457343767
16945 1 18267294503443948380
17804303 29 18412266099498193964
17844478 74 18260547835681863989
200 152 18131339813781930565
20028762 73 18057045916305372647
20261772 1 18271528697174392399
20510252 161 18272931604928045824
20645477 70 18340476807793606631
21029758 27 18261117382541619268
21267235 1 18410580569985480702
23184049 59 18342181106651071355
2334 1 18411413994961061756
23402539 116 18342728633324308999
23463225 33 18410292518923125620
2748010 2 18339351968501060284
2871803 45 18259979371111675915
350125 39 18411141324709739656
465052 167 18335712688546166811
5104073 3 18339917113683735528
69090 78 18272364312741504519
7364860 26 18269834371531681792
8809292 202 18187650240345801675

> <PUBCHEM_SHAPE_MULTIPOLES>
305.28
7.68
2
0.71
3.53
0.36
-0.03
-2.29
-1.68
-0.27
0.13
0.3
-0.03
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.586

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$